From a24f218d2ef7c28ee24b0b1e588c1ac1b41d737e Mon Sep 17 00:00:00 2001
From: Ruocheng Han <ruocheng.han@chem.uzh.ch>
Date: Fri, 21 May 2021 09:41:39 +0100
Subject: [PATCH] version0.0
---
codes/eneden/Ajb_mpn.pytorch.py | 91 +
.../__pycache__/rho_calcu.cpython-37.pyc | Bin 0 -> 7360 bytes
codes/eneden/int2el_mp2-pytorch.cpu.py | 62 +
codes/eneden/int2el_mp2-pytorch.gpu.py | 63 +
codes/eneden/int2el_mp3-pytorch.cpu.py | 90 +
codes/eneden/int2el_mp3-pytorch.gpu.py | 84 +
codes/eneden/int2el_mp4-pytorch.cpu-j.mat.py | 915 +
codes/eneden/int2el_mp4-pytorch.gpu-j.mat.py | 915 +
codes/eneden/prepare_Ajb.cpu.py | 294 +
codes/eneden/prepare_Ajb.gpu.py | 320 +
codes/eneden/rho_calcu.py | 218 +
codes/prep/Becke_grid.py | 122 +
.../prep/__pycache__/rho_calcu.cpython-37.pyc | Bin 0 -> 7358 bytes
codes/prep/mdf_hdf5_molden.py | 32 +
codes/prep/molden2aim.exe | Bin 0 -> 350296 bytes
codes/prep/read_fcidump-psi4.py | 103 +
codes/prep/read_fcidump-psi4_mem.py | 105 +
codes/prep/read_wfn.py | 133 +
codes/prep/rho_Becke_grid.py | 307 +
codes/prep/rho_calcu.py | 218 +
examples/ch4_200_031/calcu/INTDUMP | 23571 ++++++++++++++++
examples/ch4_200_031/calcu/input.dat | 17 +
examples/ch4_200_031/calcu/output.dat | 557 +
examples/ch4_200_031/calcu/scf.molden | 410 +
examples/ch4_200_031/calcu/timer.dat | 184 +
examples/ch4_200_031/eneden/eneden.sh | 22 +
examples/ch4_200_031/prep/ch4.scf.h5 | Bin 0 -> 9816 bytes
examples/ch4_200_031/prep/ch4.scf.molden | 410 +
examples/ch4_200_031/prep/ch4.scf.wfn | 144 +
examples/ch4_200_031/prep/chi.dat | 1 +
examples/ch4_200_031/prep/mlcorr_prep.sh | 14 +
examples/ch4_200_031/prep/scf_new.molden | 415 +
examples/ch4_200_031/ref/input.dat | 15 +
examples/ch4_200_031/ref/output.dat | 477 +
examples/ch4_200_031/ref/timer.dat | 346 +
examples/ch4_50_011/calcu/INTDUMP | 23571 ++++++++++++++++
examples/ch4_50_011/calcu/input.dat | 17 +
examples/ch4_50_011/calcu/output.dat | 557 +
examples/ch4_50_011/calcu/scf.molden | 410 +
examples/ch4_50_011/calcu/timer.dat | 184 +
examples/ch4_50_011/eneden/eneden.sh | 22 +
examples/ch4_50_011/prep/ch4.scf.h5 | Bin 0 -> 9816 bytes
examples/ch4_50_011/prep/ch4.scf.molden | 410 +
examples/ch4_50_011/prep/ch4.scf.wfn | 144 +
examples/ch4_50_011/prep/chi.dat | 1 +
examples/ch4_50_011/prep/mlcorr_prep.sh | 14 +
examples/ch4_50_011/prep/scf_new.molden | 415 +
examples/ch4_50_011/ref/input.dat | 14 +
examples/ch4_50_011/ref/output.dat | 454 +
examples/ch4_50_011/ref/timer.dat | 272 +
examples/h2/calcu/INTDUMP | 678 +
examples/h2/calcu/input.dat | 14 +
examples/h2/calcu/output.dat | 534 +
examples/h2/calcu/scf.molden | 169 +
examples/h2/calcu/timer.dat | 276 +
examples/h2/eneden/eneden.sh | 20 +
examples/h2/prep/chi.dat | 1 +
examples/h2/prep/h2.scf.h5 | Bin 0 -> 5456 bytes
examples/h2/prep/h2.scf.molden | 169 +
examples/h2/prep/h2.scf.wfn | 57 +
examples/h2/prep/mlcorr_prep.sh | 14 +
examples/h2/prep/scf_new.molden | 171 +
examples/h2/ref/input.dat | 13 +
examples/h2/ref/output.dat | 461 +
examples/h2/ref/timer.dat | 420 +
65 files changed, 60137 insertions(+)
create mode 100644 codes/eneden/Ajb_mpn.pytorch.py
create mode 100644 codes/eneden/__pycache__/rho_calcu.cpython-37.pyc
create mode 100644 codes/eneden/int2el_mp2-pytorch.cpu.py
create mode 100644 codes/eneden/int2el_mp2-pytorch.gpu.py
create mode 100644 codes/eneden/int2el_mp3-pytorch.cpu.py
create mode 100644 codes/eneden/int2el_mp3-pytorch.gpu.py
create mode 100644 codes/eneden/int2el_mp4-pytorch.cpu-j.mat.py
create mode 100644 codes/eneden/int2el_mp4-pytorch.gpu-j.mat.py
create mode 100644 codes/eneden/prepare_Ajb.cpu.py
create mode 100644 codes/eneden/prepare_Ajb.gpu.py
create mode 100644 codes/eneden/rho_calcu.py
create mode 100644 codes/prep/Becke_grid.py
create mode 100644 codes/prep/__pycache__/rho_calcu.cpython-37.pyc
create mode 100644 codes/prep/mdf_hdf5_molden.py
create mode 100755 codes/prep/molden2aim.exe
create mode 100644 codes/prep/read_fcidump-psi4.py
create mode 100644 codes/prep/read_fcidump-psi4_mem.py
create mode 100644 codes/prep/read_wfn.py
create mode 100644 codes/prep/rho_Becke_grid.py
create mode 100644 codes/prep/rho_calcu.py
create mode 100644 examples/ch4_200_031/calcu/INTDUMP
create mode 100644 examples/ch4_200_031/calcu/input.dat
create mode 100644 examples/ch4_200_031/calcu/output.dat
create mode 100644 examples/ch4_200_031/calcu/scf.molden
create mode 100644 examples/ch4_200_031/calcu/timer.dat
create mode 100755 examples/ch4_200_031/eneden/eneden.sh
create mode 100644 examples/ch4_200_031/prep/ch4.scf.h5
create mode 100644 examples/ch4_200_031/prep/ch4.scf.molden
create mode 100644 examples/ch4_200_031/prep/ch4.scf.wfn
create mode 100644 examples/ch4_200_031/prep/chi.dat
create mode 100755 examples/ch4_200_031/prep/mlcorr_prep.sh
create mode 100644 examples/ch4_200_031/prep/scf_new.molden
create mode 100644 examples/ch4_200_031/ref/input.dat
create mode 100644 examples/ch4_200_031/ref/output.dat
create mode 100644 examples/ch4_200_031/ref/timer.dat
create mode 100644 examples/ch4_50_011/calcu/INTDUMP
create mode 100644 examples/ch4_50_011/calcu/input.dat
create mode 100644 examples/ch4_50_011/calcu/output.dat
create mode 100644 examples/ch4_50_011/calcu/scf.molden
create mode 100644 examples/ch4_50_011/calcu/timer.dat
create mode 100755 examples/ch4_50_011/eneden/eneden.sh
create mode 100644 examples/ch4_50_011/prep/ch4.scf.h5
create mode 100644 examples/ch4_50_011/prep/ch4.scf.molden
create mode 100644 examples/ch4_50_011/prep/ch4.scf.wfn
create mode 100644 examples/ch4_50_011/prep/chi.dat
create mode 100755 examples/ch4_50_011/prep/mlcorr_prep.sh
create mode 100644 examples/ch4_50_011/prep/scf_new.molden
create mode 100644 examples/ch4_50_011/ref/input.dat
create mode 100644 examples/ch4_50_011/ref/output.dat
create mode 100644 examples/ch4_50_011/ref/timer.dat
create mode 100644 examples/h2/calcu/INTDUMP
create mode 100644 examples/h2/calcu/input.dat
create mode 100644 examples/h2/calcu/output.dat
create mode 100644 examples/h2/calcu/scf.molden
create mode 100644 examples/h2/calcu/timer.dat
create mode 100755 examples/h2/eneden/eneden.sh
create mode 100644 examples/h2/prep/chi.dat
create mode 100644 examples/h2/prep/h2.scf.h5
create mode 100644 examples/h2/prep/h2.scf.molden
create mode 100644 examples/h2/prep/h2.scf.wfn
create mode 100755 examples/h2/prep/mlcorr_prep.sh
create mode 100644 examples/h2/prep/scf_new.molden
create mode 100644 examples/h2/ref/input.dat
create mode 100644 examples/h2/ref/output.dat
create mode 100644 examples/h2/ref/timer.dat
diff --git a/codes/eneden/Ajb_mpn.pytorch.py b/codes/eneden/Ajb_mpn.pytorch.py
new file mode 100644
index 0000000..9495760
--- /dev/null
+++ b/codes/eneden/Ajb_mpn.pytorch.py
@@ -0,0 +1,91 @@
+import numpy as np
+import sys
+import os
+import re
+import h5py
+import torch
+
+def check_lumo(num_orb, noon):
+ lumo = int(round(np.sum(noon)/2))
+ if lumo == num_orb:
+ print("Fully occupied, no need for MP4")
+
+ return lumo
+
+def calcu_eden_mpn(num_orb, lumo, noe, amp, wfn, A, device):
+
+ wfn = torch.tensor(wfn, device=device).float()
+ A = torch.tensor(A, device=device).float()
+ amp = torch.tensor(amp, device=device).float()
+ e = torch.einsum('ni,na,njb,ijab->n', wfn[:,:lumo], wfn[:,lumo:], A[:,:lumo,lumo:], amp)
+
+ return e.numpy()
+
+
+fwfn = sys.argv[1]
+famp = sys.argv[2]
+fajb = sys.argv[3]
+frg = sys.argv[4]
+fsel = sys.argv[5]
+fout = sys.argv[6]
+
+# load wave functions from h5py
+with h5py.File(fwfn, 'r') as hf:
+ typ_orb, num_orb, num_prt, num_nuc = hf['BASIC'][:]
+ pos = hf['POS'][:]
+ cassign = hf['CASSIGN'][:]
+ tassign = hf['TASSIGN'][:]
+ exp = hf['EXP'][:]
+ noon = hf['NOON'][:]
+ noe = hf['NOE'][:]
+ nocoef = hf['NOCOEF'][:]
+
+# load 2-ele integration fcidump from npy
+amp = np.load(famp)
+
+# load Ajb
+Ajb = np.load(fajb)
+
+# load standard grid from npz
+rg_grid = np.load(frg)['GRID']
+rg_wfn = np.load(frg)['WFN']
+rg_wgt = np.load(frg)['WGT']
+
+
+# load index selection of rg grid
+try:
+ rg_sel = np.load(fsel)
+except:
+ try:
+ num = int(fsel)
+ if num == 0:
+ rg_sel = range(len(rg_grid))
+ else:
+ rg_sel = range(num)
+ except:
+ start,end = map(int, fsel.split(','))
+ rg_sel = range(start,end)
+
+
+# get the lumo, if fully occupied (lumo is num_orb) return error
+lumo = check_lumo(num_orb, noon)
+
+torch.set_num_threads(8)
+device = torch.device("cpu")
+
+eden_mp4 = calcu_eden_mpn(num_orb, lumo, noe, amp, rg_wfn[rg_sel], Ajb, device)
+np.save(fout, eden_mp4)
+
+print(np.sum(np.multiply(eden_mp4,rg_wgt[rg_sel])))
+
+
+
+
+
+
+
+
+
+
+
+
diff --git a/codes/eneden/__pycache__/rho_calcu.cpython-37.pyc b/codes/eneden/__pycache__/rho_calcu.cpython-37.pyc
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diff --git a/codes/eneden/int2el_mp2-pytorch.cpu.py b/codes/eneden/int2el_mp2-pytorch.cpu.py
new file mode 100644
index 0000000..78fb85a
--- /dev/null
+++ b/codes/eneden/int2el_mp2-pytorch.cpu.py
@@ -0,0 +1,62 @@
+import numpy as np
+import sys
+import os
+import re
+import h5py
+import torch
+import time
+
+def calcu_mp2(num_orb, lumo, noe, int2el, device):
+
+ e1 = 0
+ #ee = torch.zeros((lumo, lumo, num_orb-lumo, num_orb-lumo), device=device)
+ ee = 2*int2el[:lumo,:lumo,lumo:,lumo:]-np.swapaxes(int2el[:lumo,:lumo,lumo:,lumo:],0,1)
+
+ for r in range(lumo,num_orb):
+ for s in range(lumo,num_orb):
+ for a in range(lumo):
+ for b in range(lumo):
+ e1 = e1 + ee[a,b,r-lumo,s-lumo]*int2el[a,b,r,s]/(noe[a]+noe[b]-noe[r]-noe[s])
+
+ amp = ee/(noe[:lumo,None,None,None]+noe[None,:lumo,None,None]-noe[None,None,lumo:num_orb,None]-noe[None,None,None,lumo:num_orb])
+
+ return e1, amp
+
+
+def main():
+ fwfn = sys.argv[1]
+ ffci = sys.argv[2]
+
+ # load orbital information
+ with h5py.File(fwfn, 'r') as hf:
+ typ_orb, num_orb, num_prt, num_nuc = hf['BASIC'][:]
+ noon = hf['NOON'][:]
+ noe = hf['NOE'][:]
+
+ # load 2-ele terms
+ int2el = np.load(ffci)
+
+ # check lumo
+ lumo = int(round(np.sum(noon)/2))
+ if lumo == num_orb:
+ print("Fully occupied, no need for MP3")
+ if num_orb > len(int2el):
+ print("FCIDUMP only has " + str(len(int2el)) + " orbitals, while WFN gives " + str(num_orb) + " orbitals, use FCIDUMP instead")
+ num_orb = len(int2el)
+
+ # calculate MP2 energy
+ t1 = time.time()
+ torch.set_num_threads(8)
+ device = torch.device("cpu")
+ int2el =torch.tensor(int2el, device=device).float()
+ noe =torch.tensor(noe, device=device).float()
+
+ emp2, amp = calcu_mp2(num_orb, lumo, noe, int2el, device)
+ #print(time.time()-t1)
+ #print(emp2)
+
+ np.save('mp2_amp.npy', amp)
+
+
+if __name__ == "__main__":
+ main()
diff --git a/codes/eneden/int2el_mp2-pytorch.gpu.py b/codes/eneden/int2el_mp2-pytorch.gpu.py
new file mode 100644
index 0000000..c6e4ea2
--- /dev/null
+++ b/codes/eneden/int2el_mp2-pytorch.gpu.py
@@ -0,0 +1,63 @@
+import numpy as np
+import sys
+import os
+import re
+import h5py
+import torch
+
+def calcu_mp2(num_orb, lumo, noe, int2el, device):
+
+ e1 = 0
+ ee = torch.zeros((lumo, lumo, num_orb-lumo, num_orb-lumo), device=device)
+
+ y = 2*int2el[:lumo,:lumo,lumo:,lumo:]-np.swapaxes(int2el[:lumo,:lumo,lumo:,lumo:],0,1)
+ de = noe[:lumo,None,None,None] + noe[None,:lumo,None,None] - noe[None,None,lumo:,None] - noe[None,None,None,lumo:]
+ e = np.einsum('ni,na,njb,ijab,ijab->n', wfn[:,:lumo], wfn[:,lumo:], A[:,:lumo,lumo:], tmp2, 1/de)
+
+ for r in range(lumo,num_orb):
+ for s in range(lumo,num_orb):
+ for a in range(lumo):
+ for b in range(lumo):
+ e1 = e1 + ee[a,b,r-lumo,s-lumo]*int2el[a,b,r,s]/(noe[a]+noe[b]-noe[r]-noe[s])
+
+ amp = ee/(noe[a,None,None,None]+noe[None,b,None,None]-noe[None,None,i,None]-noe[None,None,None,j])
+
+ return e1.cpu().numpy(), amp.cpu().numpy()
+
+
+def main():
+ fwfn = sys.argv[1]
+ ffci = sys.argv[2]
+
+ # load orbital information
+ with h5py.File(fwfn, 'r') as hf:
+ typ_orb, num_orb, num_prt, num_nuc = hf['BASIC'][:]
+ noon = hf['NOON'][:]
+ noe = hf['NOE'][:]
+
+ # load 2-ele terms
+ int2el = np.load(ffci)
+
+ # check lumo
+ lumo = int(round(np.sum(noon)/2))
+ if lumo == num_orb:
+ print("Fully occupied, no need for MP3")
+ if num_orb > len(int2el):
+ print("FCIDUMP only has " + str(len(int2el)) + " orbitals, while WFN gives " + str(num_orb) + " orbitals, use FCIDUMP instead")
+ num_orb = len(int2el)
+
+ # calculate MP2 energy
+ t1 = time.time()
+ gpu = torch.device("cuda:0")
+ int2el =torch.tensor(int2el, device=gpu).float()
+ noe =torch.tensor(noe, device=gpu).float()
+
+ emp2, amp = calcu_mp2(num_orb, lumo, noe, int2el, gpu)
+ print(time.time()-t1)
+ print(emp2)
+
+ np.save('mp2_amp.npy', amp)
+
+
+if __name__ == "__main__":
+ main()
diff --git a/codes/eneden/int2el_mp3-pytorch.cpu.py b/codes/eneden/int2el_mp3-pytorch.cpu.py
new file mode 100644
index 0000000..43a7ecb
--- /dev/null
+++ b/codes/eneden/int2el_mp3-pytorch.cpu.py
@@ -0,0 +1,90 @@
+import numpy as np
+import sys
+import os
+import re
+import h5py
+import torch
+import time
+
+def calcu_mp3(num_orb, lumo, noe, int2el, device):
+
+ e1 = 0
+ ee = torch.zeros((lumo, lumo, num_orb-lumo, num_orb-lumo), device=device)
+
+ # orbital energy matrix
+ #e = noe[:lumo,None,None,None]+noe[None,:lumo,None,None]-noe[None,None,lumo:num_orb,None]-noe[None,None,None,lumo:num_orb]
+ eT = noe[lumo:num_orb,None,None,None]+noe[None,lumo:num_orb,None,None]-noe[None,None,:lumo,None]-noe[None,None,None,:lumo]
+
+ x1 = torch.einsum('rstu,tuab->abrs',int2el[lumo:num_orb,lumo:num_orb,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo]/eT)
+ x2 = torch.einsum('srut,utab->abrs',int2el[lumo:num_orb,lumo:num_orb,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo]/eT)
+
+ #print(x1==np.swapaxes(x2,2,3))
+ y = 2*x1-x2
+ ee += (-y)
+
+
+ x1 = torch.einsum('cdab,rscd->abrs',int2el[:lumo,:lumo,:lumo,:lumo],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo]/eT)
+ x2 = torch.einsum('dcab,srdc->abrs',int2el[:lumo,:lumo,:lumo,:lumo],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo]/eT)
+ y = 2*x1-x2
+ ee += (-y)
+
+ x1 = torch.einsum('rctb,tsac->abrs',int2el[lumo:num_orb,:lumo,lumo:num_orb,:lumo],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo]/eT)
+ x2 = torch.einsum('rcta,tscb->abrs',int2el[lumo:num_orb,:lumo,lumo:num_orb,:lumo],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo]/eT)
+ x3 = torch.einsum('cstb,rtac->abrs',int2el[:lumo,lumo:num_orb,lumo:num_orb,:lumo],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo]/eT)
+ x4 = torch.einsum('csta,rtcb->abrs',int2el[:lumo,lumo:num_orb,lumo:num_orb,:lumo],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo]/eT)
+ x5 = torch.einsum('crat,stcb->abrs',int2el[:lumo,lumo:num_orb,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo]/eT)
+ x6 = torch.einsum('rctb,tsca->abrs',int2el[lumo:num_orb,:lumo,lumo:num_orb,:lumo],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo]/eT)
+ x7 = torch.einsum('scat,rtbc->abrs',int2el[lumo:num_orb,:lumo,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo]/eT)
+ x8 = torch.einsum('cstb,rtca->abrs',int2el[:lumo,lumo:num_orb,lumo:num_orb,:lumo],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo]/eT)
+ y = -4*x1-4*x2+8*x3+2*x4+2*x5+2*x6-4*x7-4*x8
+ ee += -(y)
+
+ for r in range(lumo,num_orb):
+ for s in range(lumo,num_orb):
+ for a in range(lumo):
+ for b in range(lumo):
+ e1 = e1 + ee[a,b,r-lumo,s-lumo]*int2el[a,b,r,s]/(noe[a]+noe[b]-noe[r]-noe[s])
+
+ #amp = ee/(noe[a,None,None,None]+noe[None,b,None,None]-noe[None,None,r,None]-noe[None,None,None,s])
+ amp = ee/(noe[:lumo,None,None,None]+noe[None,:lumo,None,None]-noe[None,None,lumo:num_orb,None]-noe[None,None,None,lumo:num_orb])
+
+ return e1.numpy(), amp.numpy()
+
+
+def main():
+ fwfn = sys.argv[1]
+ ffci = sys.argv[2]
+
+ # load orbital information
+ with h5py.File(fwfn, 'r') as hf:
+ typ_orb, num_orb, num_prt, num_nuc = hf['BASIC'][:]
+ noon = hf['NOON'][:]
+ noe = hf['NOE'][:]
+
+ # load 2-ele terms
+ int2el = np.load(ffci)
+
+ # check lumo
+ lumo = int(round(np.sum(noon)/2))
+ if lumo == num_orb:
+ print("Fully occupied, no need for MP3")
+ if num_orb > len(int2el):
+ print("FCIDUMP only has " + str(len(int2el)) + " orbitals, while WFN gives " + str(num_orb) + " orbitals, use FCIDUMP instead")
+ num_orb = len(int2el)
+
+ # calculate MP3 energy
+ t1 = time.time()
+ torch.set_num_threads(8)
+ device = torch.device("cpu")
+ int2el =torch.tensor(int2el, device=device).float()
+ noe =torch.tensor(noe, device=device).float()
+
+ emp3, amp = calcu_mp3(num_orb, lumo, noe, int2el, device)
+ #print(time.time()-t1)
+ #print(emp3)
+
+ np.save('mp3_amp.npy', amp)
+
+
+if __name__ == "__main__":
+ main()
diff --git a/codes/eneden/int2el_mp3-pytorch.gpu.py b/codes/eneden/int2el_mp3-pytorch.gpu.py
new file mode 100644
index 0000000..bb46472
--- /dev/null
+++ b/codes/eneden/int2el_mp3-pytorch.gpu.py
@@ -0,0 +1,84 @@
+import numpy as np
+import sys
+import os
+import re
+import h5py
+import torch
+
+def calcu_mp3(num_orb, lumo, noe, int2el, device):
+
+ e1 = 0
+ ee = torch.zeros((lumo, lumo, num_orb-lumo, num_orb-lumo), device=device)
+
+ x1 = torch.einsum('rstu,tuab->abrs',int2el[lumo:num_orb,lumo:num_orb,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x2 = torch.einsum('srtu,utab->abrs',int2el[lumo:num_orb,lumo:num_orb,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ y = 2*x1-x2
+ e = noe[:lumo,None,None,None]+noe[None,:lumo,None,None]-noe[None,None,:lumo,None]-noe[None,None,None,:lumo]
+ ee += y/e
+
+
+ x1 = torch.einsum('cdab,rscd->abrs',int2el[:lumo,:lumo,:lumo,:lumo],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x2 = torch.einsum('dcab,srdc->abrs',int2el[:lumo,:lumo,:lumo,:lumo],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ y = 2*x1-x2
+ #e = noe[:lumo,None,None,None]+noe[None,:lumo,None,None]-noe[None,None,:lumo,None]-noe[None,None,None,:lumo]
+ ee += y/e
+
+ x1 = torch.einsum('rctb,tsac->abrs',int2el[lumo:num_orb,:lumo,lumo:num_orb,:lumo],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x2 = torch.einsum('rcta,tscb->abrs',int2el[lumo:num_orb,:lumo,lumo:num_orb,:lumo],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x3 = torch.einsum('cstb,rtac->abrs',int2el[:lumo,lumo:num_orb,lumo:num_orb,:lumo],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x4 = torch.einsum('rcta,rtcb->abrs',int2el[lumo:num_orb,:lumo,lumo:num_orb,:lumo],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x5 = torch.einsum('crat,stcb->abrs',int2el[:lumo,lumo:num_orb,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x6 = torch.einsum('rctb,tsca->abrs',int2el[lumo:num_orb,:lumo,lumo:num_orb,:lumo],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x7 = torch.einsum('scat,rtbc->abrs',int2el[lumo:num_orb,:lumo,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x8 = torch.einsum('cstb,rtca->abrs',int2el[:lumo,lumo:num_orb,lumo:num_orb,:lumo],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ y = -4*x1-4*x2+8*x3+2*x4+2*x5+2*x6-4*x7-4*x8
+ #e = noe[:lumo,None,None,None]+noe[None,:lumo,None,None]-noe[None,None,:lumo,None]-noe[None,None,None,:lumo]
+ ee += y/e
+
+ for r in range(lumo,num_orb):
+ for s in range(lumo,num_orb):
+ for a in range(lumo):
+ for b in range(lumo):
+ e1 = e1 + ee[a,b,r-lumo,s-lumo]*int2el[a,b,r,s]/(noe[a]+noe[b]-noe[r]-noe[s])
+
+ amp = ee/(noe[a,None,None,None]+noe[None,b,None,None]-noe[None,None,i,None]-noe[None,None,None,j])
+
+ return e1.cpu().numpy(), amp.cpu().numpy()
+
+
+def main():
+ fwfn = sys.argv[1]
+ ffci = sys.argv[2]
+
+ # load orbital information
+ with h5py.File(fwfn, 'r') as hf:
+ typ_orb, num_orb, num_prt, num_nuc = hf['BASIC'][:]
+ noon = hf['NOON'][:]
+ noe = hf['NOE'][:]
+
+ # load 2-ele terms
+ int2el = np.load(ffci)
+
+ # check lumo
+ lumo = int(round(np.sum(noon)/2))
+ if lumo == num_orb:
+ print("Fully occupied, no need for MP3")
+ if num_orb > len(int2el):
+ print("FCIDUMP only has " + str(len(int2el)) + " orbitals, while WFN gives " + str(num_orb) + " orbitals, use FCIDUMP instead")
+ num_orb = len(int2el)
+
+ # calculate MP4 energy
+ t1 = time.time()
+ gpu = torch.device("cuda:0")
+ int2el =torch.tensor(int2el, device=gpu).float()
+ noe =torch.tensor(noe, device=gpu).float()
+
+ emp3, amp = calcu_mp3(num_orb, lumo, noe, int2el, gpu)
+ print(time.time()-t1)
+ print(emp3)
+
+ np.save('mp3_amp.npy', amp)
+
+
+if __name__ == "__main__":
+ main()
diff --git a/codes/eneden/int2el_mp4-pytorch.cpu-j.mat.py b/codes/eneden/int2el_mp4-pytorch.cpu-j.mat.py
new file mode 100644
index 0000000..79c7574
--- /dev/null
+++ b/codes/eneden/int2el_mp4-pytorch.cpu-j.mat.py
@@ -0,0 +1,915 @@
+import numpy as np
+import sys
+import os
+import re
+import h5py
+#from numba import njit, prange
+import time
+import torch
+
+#@njit(fastmath=True)
+def calcu_mp4(num_orb, lumo, noe, int2el, device):
+
+ e1 = 0
+ ee = torch.zeros((lumo, lumo, num_orb-lumo, num_orb-lumo), device=device)
+
+ # S
+ for b in range(lumo):
+ x1 =torch.einsum('kclm,lmc->cklm',int2el[lumo:num_orb,:lumo,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x2 =torch.einsum('kclm,mlc->cklm',int2el[lumo:num_orb,:lumo,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x3 =torch.einsum('cklm,lmc->cklm',int2el[:lumo,lumo:num_orb,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x4 =torch.einsum('cklm,mlc->cklm',int2el[:lumo,lumo:num_orb,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ y1 = +8*x1-4*x2-4*x3+8*x4
+ y2 = -4*x1+2*x2+2*x3-4*x4
+ e = (noe[b]-noe[None,lumo:num_orb,None,None])*(noe[b]+noe[:lumo,None,None,None]-noe[None,None,lumo:num_orb,None]-noe[None,None,None,lumo:num_orb])
+ ee[:,b,:,:] += 0.25 * (torch.einsum('ijak,cklm->aij',int2el[lumo:num_orb,lumo:num_orb,:lumo,lumo:num_orb],y1/e)+torch.einsum('jiak,cklm->aij',int2el[lumo:num_orb,lumo:num_orb,:lumo,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ x9 =torch.einsum('kclm,lmc->cklm',int2el[lumo:num_orb,:lumo,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x10 =torch.einsum('kclm,mlc->cklm',int2el[lumo:num_orb,:lumo,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x11 =torch.einsum('cklm,lmc->cklm',int2el[:lumo,lumo:num_orb,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x12 =torch.einsum('cklm,mlc->cklm',int2el[:lumo,lumo:num_orb,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ y1 = -4*x9+2*x10+2*x11-4*x12
+ y2 = +8*x9-4*x10-4*x11+8*x12
+ e = (noe[a]-noe[None,lumo:num_orb,None,None])*(noe[a]+noe[:lumo,None,None,None]-noe[None,None,lumo:num_orb,None]-noe[None,None,None,lumo:num_orb])
+ ee[a,:,:,:] += 0.25 * (torch.einsum('ijbk,cklm->bij',int2el[lumo:num_orb,lumo:num_orb,:lumo,lumo:num_orb],y1/e)+torch.einsum('jibk,cklm->bij',int2el[lumo:num_orb,lumo:num_orb,:lumo,lumo:num_orb],y2/e))
+
+ for b in range(lumo):
+ x1 =torch.einsum('cdl,klcd->cdkl',int2el[:lumo,:lumo,b,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x2 =torch.einsum('cdl,lkcd->cdkl',int2el[:lumo,:lumo,b,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x3 =torch.einsum('dcl,klcd->cdkl',int2el[:lumo,:lumo,b,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x4 =torch.einsum('dcl,lkcd->cdkl',int2el[:lumo,:lumo,b,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ y1 = +8*x1-4*x2-4*x3+8*x4
+ y2 = -4*x1+2*x2+2*x3-4*x4
+ e = (noe[b]-noe[None,None,lumo:num_orb,None])*(noe[:lumo,None,None,None]+noe[None,:lumo,None,None]-noe[None,None,lumo:num_orb,None]-noe[None,None,None,lumo:num_orb])
+ ee[:,b,:,:] += -0.25 * (torch.einsum('ijak,cdkl->aij',int2el[lumo:num_orb,lumo:num_orb,:lumo,lumo:num_orb],y1/e)+torch.einsum('jiak,cdkl->aij',int2el[lumo:num_orb,lumo:num_orb,:lumo,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ x9 =torch.einsum('cdl,klcd->cdkl',int2el[:lumo,:lumo,a,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x10 =torch.einsum('cdl,lkcd->cdkl',int2el[:lumo,:lumo,a,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x11 =torch.einsum('dcl,klcd->cdkl',int2el[:lumo,:lumo,a,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x12 =torch.einsum('dcl,lkcd->cdkl',int2el[:lumo,:lumo,a,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ y1 = -4*x9+2*x10+2*x11-4*x12
+ y2 = +8*x9-4*x10-4*x11+8*x12
+ e = (noe[a]-noe[None,None,lumo:num_orb,None])*(noe[:lumo,None,None,None]+noe[None,:lumo,None,None]-noe[None,None,lumo:num_orb,None]-noe[None,None,None,lumo:num_orb])
+ ee[a,:,:,:] += -0.25 * (torch.einsum('ijbk,cdkl->bij',int2el[lumo:num_orb,lumo:num_orb,:lumo,lumo:num_orb],y1/e)+torch.einsum('jibk,cdkl->bij',int2el[lumo:num_orb,lumo:num_orb,:lumo,lumo:num_orb],y2/e))
+
+ for j in range(lumo,num_orb):
+ x1 =torch.einsum('dkl,klcd->cdkl',int2el[j,:lumo,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x2 =torch.einsum('dkl,lkcd->cdkl',int2el[j,:lumo,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x3 =torch.einsum('dkl,klcd->cdkl',int2el[:lumo,j,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x4 =torch.einsum('dkl,lkcd->cdkl',int2el[:lumo,j,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ y1 = +8*x1-4*x2-4*x3+8*x4
+ y2 = -4*x1+2*x2+2*x3-4*x4
+ e = (noe[:lumo,None,None,None]-noe[j])*(noe[:lumo,None,None,None]+noe[None,:lumo,None,None]-noe[None,None,lumo:num_orb,None]-noe[None,None,None,lumo:num_orb])
+ ee[:,:,:,j-lumo] += -0.25 * (torch.einsum('icab,cdkl->abi',int2el[lumo:num_orb,:lumo,:lumo,:lumo],y1/e)+torch.einsum('ciab,cdkl->abi',int2el[:lumo,lumo:num_orb,:lumo,:lumo],y2/e))
+
+ for j in range(lumo,num_orb):
+ x9 =torch.einsum('dkl,klcd->cdkl',int2el[j,:lumo,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x10 =torch.einsum('dkl,lkcd->cdkl',int2el[j,:lumo,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x11 =torch.einsum('dkl,klcd->cdkl',int2el[:lumo,j,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x12 =torch.einsum('dkl,lkcd->cdkl',int2el[:lumo,j,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ y1 = -4*x9+2*x10+2*x11-4*x12
+ y2 = +8*x9-4*x10-4*x11+8*x12
+ e = (noe[:lumo,None,None,None]-noe[j])*(noe[:lumo,None,None,None]+noe[None,:lumo,None,None]-noe[None,None,lumo:num_orb,None]-noe[None,None,None,lumo:num_orb])
+ ee[:,:,:,j-lumo] += -0.25 * (torch.einsum('icba,cdkl->abi',int2el[lumo:num_orb,:lumo,:lumo,:lumo],y1/e)+torch.einsum('ciba,cdkl->abi',int2el[:lumo,lumo:num_orb,:lumo,:lumo],y2/e))
+
+ for j in range(lumo,num_orb):
+ x1 =torch.einsum('deck,kde->cdek',int2el[:lumo,:lumo,:lumo,lumo:num_orb],int2el[j,lumo:num_orb,:lumo,:lumo])
+ x2 =torch.einsum('deck,kde->cdek',int2el[:lumo,:lumo,:lumo,lumo:num_orb],int2el[lumo:num_orb,j,:lumo,:lumo])
+ x3 =torch.einsum('edck,kde->cdek',int2el[:lumo,:lumo,:lumo,lumo:num_orb],int2el[j,lumo:num_orb,:lumo,:lumo])
+ x4 =torch.einsum('edck,kde->cdek',int2el[:lumo,:lumo,:lumo,lumo:num_orb],int2el[lumo:num_orb,j,:lumo,:lumo])
+ y1 = +8*x1-4*x2-4*x3+8*x4
+ y2 = -4*x1+2*x2+2*x3-4*x4
+ e = (noe[:lumo,None,None,None]-noe[j])*(noe[None,:lumo,None,None]+noe[None,None,:lumo,None]-noe[j]-noe[None,None,None,lumo:num_orb])
+ ee[:,:,:,j-lumo] += 0.25 * (torch.einsum('icab,cdek->abi',int2el[lumo:num_orb,:lumo,:lumo,:lumo],y1/e)+torch.einsum('ciab,cdek->abi',int2el[:lumo,lumo:num_orb,:lumo,:lumo],y2/e))
+
+ for j in range(lumo,num_orb):
+ x9 =torch.einsum('deck,kde->cdek',int2el[:lumo,:lumo,:lumo,lumo:num_orb],int2el[j,lumo:num_orb,:lumo,:lumo])
+ x10 =torch.einsum('deck,kde->cdek',int2el[:lumo,:lumo,:lumo,lumo:num_orb],int2el[lumo:num_orb,j,:lumo,:lumo])
+ x11 =torch.einsum('edck,kde->cdek',int2el[:lumo,:lumo,:lumo,lumo:num_orb],int2el[j,lumo:num_orb,:lumo,:lumo])
+ x12 =torch.einsum('edck,kde->cdek',int2el[:lumo,:lumo,:lumo,lumo:num_orb],int2el[lumo:num_orb,j,:lumo,:lumo])
+ y1 = -4*x9+2*x10+2*x11-4*x12
+ y2 = +8*x9-4*x10-4*x11+8*x12
+ e = (noe[:lumo,None,None,None]-noe[j])*(noe[None,:lumo,None,None]+noe[None,None,:lumo,None]-noe[j]-noe[None,None,None,lumo:num_orb])
+ ee[:,:,:,j-lumo] += 0.25 * (torch.einsum('icba,cdek->abi',int2el[lumo:num_orb,:lumo,:lumo,:lumo],y1/e)+torch.einsum('ciba,cdek->abi',int2el[:lumo,lumo:num_orb,:lumo,:lumo],y2/e))
+
+ # D
+ for a in range(lumo):
+ for b in range(lumo):
+ x1 =torch.einsum('klmn,mn->klmn',int2el[lumo:num_orb,lumo:num_orb,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,b])
+ x2 =torch.einsum('klmn,nm->klmn',int2el[lumo:num_orb,lumo:num_orb,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,b])
+ x3 =torch.einsum('lkmn,mn->klmn',int2el[lumo:num_orb,lumo:num_orb,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,b])
+ x4 =torch.einsum('lkmn,nm->klmn',int2el[lumo:num_orb,lumo:num_orb,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,b])
+ y1 = +4*x1-2*x2-2*x3+4*x4
+ y2 = -2*x1+4*x2+4*x3-2*x4
+ e = (noe[b]+noe[a]-noe[None,lumo:num_orb,None,None]-noe[lumo:num_orb,None,None,None])*(noe[b]+noe[a]-noe[None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None])
+ ee[a,b,:,:] += 0.0625 * (torch.einsum('ijkl,klmn->ij',int2el[lumo:num_orb,lumo:num_orb,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('jikl,klmn->ij',int2el[lumo:num_orb,lumo:num_orb,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for b in range(lumo):
+ x9 =torch.einsum('klmn,mn->klmn',int2el[lumo:num_orb,lumo:num_orb,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,a])
+ x10 =torch.einsum('klmn,nm->klmn',int2el[lumo:num_orb,lumo:num_orb,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,a])
+ x11 =torch.einsum('lkmn,mn->klmn',int2el[lumo:num_orb,lumo:num_orb,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,a])
+ x12 =torch.einsum('lkmn,nm->klmn',int2el[lumo:num_orb,lumo:num_orb,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,a])
+ y1 = -2*x9+4*x10+4*x11-2*x12
+ y2 = +4*x9-2*x10-2*x11+4*x12
+ e = (noe[a]+noe[b]-noe[None,lumo:num_orb,None,None]-noe[lumo:num_orb,None,None,None])*(noe[a]+noe[b]-noe[None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None])
+ ee[a,b,:,:] += 0.0625 * (torch.einsum('ijkl,klmn->ij',int2el[lumo:num_orb,lumo:num_orb,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('jikl,klmn->ij',int2el[lumo:num_orb,lumo:num_orb,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for b in range(lumo):
+ x1 =torch.einsum('kcm,lmc->cklm',int2el[lumo:num_orb,:lumo,a,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x2 =torch.einsum('kcm,mlc->cklm',int2el[lumo:num_orb,:lumo,a,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x3 =torch.einsum('ckm,lmc->cklm',int2el[:lumo,lumo:num_orb,a,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x4 =torch.einsum('ckm,mlc->cklm',int2el[:lumo,lumo:num_orb,a,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ y1 = +8*x1-4*x2-4*x3+2*x4
+ y2 = -4*x1+2*x2+2*x3-4*x4
+ e = (noe[b]+noe[a]-noe[None,None,lumo:num_orb,None]-noe[None,lumo:num_orb,None,None])*(noe[:lumo,None,None,None]+noe[b]-noe[None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None])
+ ee[a,b,:,:] += 0.5 * (torch.einsum('ijkl,cklm->ij',int2el[lumo:num_orb,lumo:num_orb,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('jikl,cklm->ij',int2el[lumo:num_orb,lumo:num_orb,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for b in range(lumo):
+ x9 =torch.einsum('kcm,lmc->cklm',int2el[lumo:num_orb,:lumo,b,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x10 =torch.einsum('kcm,mlc->cklm',int2el[lumo:num_orb,:lumo,b,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x11 =torch.einsum('ckm,lmc->cklm',int2el[:lumo,lumo:num_orb,b,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x12 =torch.einsum('ckm,mlc->cklm',int2el[:lumo,lumo:num_orb,b,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ y1 = -4*x9+2*x10+2*x11-4*x12
+ y2 = +8*x9-4*x10-4*x11+2*x12
+ e = (noe[a]+noe[b]-noe[None,None,lumo:num_orb,None]-noe[None,lumo:num_orb,None,None])*(noe[:lumo,None,None,None]+noe[a]-noe[None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None])
+ ee[a,b,:,:] += 0.5 * (torch.einsum('ijkl,cklm->ij',int2el[lumo:num_orb,lumo:num_orb,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('jikl,cklm->ij',int2el[lumo:num_orb,lumo:num_orb,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for b in range(lumo):
+ x1 =torch.einsum('cd,klcd->cdkl',int2el[:lumo,:lumo,a,b],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x2 =torch.einsum('cd,lkcd->cdkl',int2el[:lumo,:lumo,a,b],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x3 =torch.einsum('dc,klcd->cdkl',int2el[:lumo,:lumo,a,b],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x4 =torch.einsum('dc,lkcd->cdkl',int2el[:lumo,:lumo,a,b],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ y1 = +4*x1-2*x2-2*x3+4*x4
+ y2 = -2*x1+4*x2+4*x3-2*x4
+ e = (noe[b]+noe[a]-noe[None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None])*(noe[None,:lumo,None,None]+noe[:lumo,None,None,None]-noe[None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None])
+ ee[a,b,:,:] += 0.0625 * (torch.einsum('ijkl,cdkl->ij',int2el[lumo:num_orb,lumo:num_orb,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('jikl,cdkl->ij',int2el[lumo:num_orb,lumo:num_orb,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for b in range(lumo):
+ x9 =torch.einsum('cd,klcd->cdkl',int2el[:lumo,:lumo,b,a],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x10 =torch.einsum('cd,lkcd->cdkl',int2el[:lumo,:lumo,b,a],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x11 =torch.einsum('dc,klcd->cdkl',int2el[:lumo,:lumo,b,a],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x12 =torch.einsum('dc,lkcd->cdkl',int2el[:lumo,:lumo,b,a],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ y1 = -2*x9+4*x10+4*x11-2*x12
+ y2 = +4*x9-2*x10-2*x11+4*x12
+ e = (noe[a]+noe[b]-noe[None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None])*(noe[None,:lumo,None,None]+noe[:lumo,None,None,None]-noe[None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None])
+ ee[a,b,:,:] += 0.0625 * (torch.einsum('ijkl,cdkl->ij',int2el[lumo:num_orb,lumo:num_orb,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('jikl,cdkl->ij',int2el[lumo:num_orb,lumo:num_orb,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for b in range(lumo):
+ x1 =torch.einsum('jklm,lmc->cjklm',int2el[lumo:num_orb,lumo:num_orb,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x2 =torch.einsum('jklm,mlc->cjklm',int2el[lumo:num_orb,lumo:num_orb,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x3 =torch.einsum('kjlm,lmc->cjklm',int2el[lumo:num_orb,lumo:num_orb,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x4 =torch.einsum('kjlm,mlc->cjklm',int2el[lumo:num_orb,lumo:num_orb,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ y1 = +8*x1-4*x2-4*x3+8*x4
+ y2 = -4*x1+2*x2+2*x3-4*x4
+ e = (noe[:lumo,None,None,None,None]+noe[b]-noe[None,None,lumo:num_orb,None,None]-noe[None,lumo:num_orb,None,None,None])*(noe[:lumo,None,None,None,None]+noe[b]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])
+ ee[:,b,:,:] += 0.5 * (torch.einsum('icak,cjklm->aij',int2el[lumo:num_orb,:lumo,:lumo,lumo:num_orb],y1/e)+torch.einsum('ciak,cjklm->aij',int2el[:lumo,lumo:num_orb,:lumo,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ x9 =torch.einsum('jklm,lmc->cjklm',int2el[lumo:num_orb,lumo:num_orb,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x10 =torch.einsum('jklm,mlc->cjklm',int2el[lumo:num_orb,lumo:num_orb,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x11 =torch.einsum('kjlm,lmc->cjklm',int2el[lumo:num_orb,lumo:num_orb,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x12 =torch.einsum('kjlm,mlc->cjklm',int2el[lumo:num_orb,lumo:num_orb,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ y1 = -4*x9+2*x10+2*x11-4*x12
+ y2 = +2*x9-4*x10-4*x11+2*x12
+ e = (noe[:lumo,None,None,None,None]+noe[a]-noe[None,None,lumo:num_orb,None,None]-noe[None,lumo:num_orb,None,None,None])*(noe[:lumo,None,None,None,None]+noe[a]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])
+ ee[a,:,:,:] += 0.5 * (torch.einsum('icbk,cjklm->bij',int2el[lumo:num_orb,:lumo,:lumo,lumo:num_orb],y1/e)+torch.einsum('cibk,cjklm->bij',int2el[:lumo,lumo:num_orb,:lumo,lumo:num_orb],y2/e))
+
+ for b in range(lumo):
+ x1 =torch.einsum('kdcl,jld->cdjkl',int2el[lumo:num_orb,:lumo,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x2 =torch.einsum('kdcl,ljd->cdjkl',int2el[lumo:num_orb,:lumo,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x3 =torch.einsum('dkcl,jld->cdjkl',int2el[:lumo,lumo:num_orb,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x4 =torch.einsum('dkcl,ljd->cdjkl',int2el[:lumo,lumo:num_orb,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ y1 = +16*x1-8*x2-8*x3+4*x4
+ y2 = -8*x1+4*x2+4*x3-2*x4
+ e = (noe[b]+noe[:lumo,None,None,None,None]-noe[None,None,lumo:num_orb,None,None]-noe[None,None,None,lumo:num_orb,None])*(noe[None,:lumo,None,None,None]+noe[b]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None,None])
+ ee[:,b,:,:] += 1.0 * (torch.einsum('icak,cdjkl->aij',int2el[lumo:num_orb,:lumo,:lumo,lumo:num_orb],y1/e)+torch.einsum('ciak,cdjkl->aij',int2el[:lumo,lumo:num_orb,:lumo,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ x9 =torch.einsum('kdcl,jld->cdjkl',int2el[lumo:num_orb,:lumo,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x10 =torch.einsum('kdcl,ljd->cdjkl',int2el[lumo:num_orb,:lumo,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x11 =torch.einsum('dkcl,jld->cdjkl',int2el[:lumo,lumo:num_orb,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x12 =torch.einsum('dkcl,ljd->cdjkl',int2el[:lumo,lumo:num_orb,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ y1 = -8*x9+4*x10+4*x11-2*x12
+ y2 = +4*x9-2*x10-2*x11+4*x12
+ e = (noe[a]+noe[:lumo,None,None,None,None]-noe[None,None,lumo:num_orb,None,None]-noe[None,None,None,lumo:num_orb,None])*(noe[None,:lumo,None,None,None]+noe[a]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None,None])
+ ee[a,:,:,:] += 1.0 * (torch.einsum('icbk,cdjkl->bij',int2el[lumo:num_orb,:lumo,:lumo,lumo:num_orb],y1/e)+torch.einsum('cibk,cdjkl->bij',int2el[:lumo,lumo:num_orb,:lumo,lumo:num_orb],y2/e))
+
+ for b in range(lumo):
+ x1 =torch.einsum('jdcl,kld->cdjkl',int2el[lumo:num_orb,:lumo,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x2 =torch.einsum('jdcl,lkd->cdjkl',int2el[lumo:num_orb,:lumo,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x3 =torch.einsum('djcl,kld->cdjkl',int2el[:lumo,lumo:num_orb,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x4 =torch.einsum('djcl,lkd->cdjkl',int2el[:lumo,lumo:num_orb,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ y1 = +8*x1-4*x2-4*x3+8*x4
+ y2 = -4*x1+2*x2+2*x3-4*x4
+ e = (noe[b]+noe[:lumo,None,None,None,None]-noe[None,None,None,lumo:num_orb,None]-noe[None,None,lumo:num_orb,None,None])*(noe[None,:lumo,None,None,None]+noe[b]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])
+ ee[:,b,:,:] += -1.0 * (torch.einsum('icak,cdjkl->aij',int2el[lumo:num_orb,:lumo,:lumo,lumo:num_orb],y1/e)+torch.einsum('ciak,cdjkl->aij',int2el[:lumo,lumo:num_orb,:lumo,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ x9 =torch.einsum('jdcl,kld->cdjkl',int2el[lumo:num_orb,:lumo,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x10 =torch.einsum('jdcl,lkd->cdjkl',int2el[lumo:num_orb,:lumo,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x11 =torch.einsum('djcl,kld->cdjkl',int2el[:lumo,lumo:num_orb,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x12 =torch.einsum('djcl,lkd->cdjkl',int2el[:lumo,lumo:num_orb,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ y1 = -4*x9+2*x10+2*x11-4*x12
+ y2 = +8*x9-4*x10-4*x11+2*x12
+ e = (noe[a]+noe[:lumo,None,None,None,None]-noe[None,None,None,lumo:num_orb,None]-noe[None,None,lumo:num_orb,None,None])*(noe[None,:lumo,None,None,None]+noe[a]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])
+ ee[a,:,:,:] += -1.0 * (torch.einsum('icbk,cdjkl->bij',int2el[lumo:num_orb,:lumo,:lumo,lumo:num_orb],y1/e)+torch.einsum('cibk,cdjkl->bij',int2el[:lumo,lumo:num_orb,:lumo,lumo:num_orb],y2/e))
+
+ for b in range(lumo):
+ x1 =torch.einsum('kdl,jlcd->cdjkl',int2el[lumo:num_orb,:lumo,b,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x2 =torch.einsum('kdl,ljcd->cdjkl',int2el[lumo:num_orb,:lumo,b,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x3 =torch.einsum('dkl,jlcd->cdjkl',int2el[:lumo,lumo:num_orb,b,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x4 =torch.einsum('dkl,ljcd->cdjkl',int2el[:lumo,lumo:num_orb,b,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ y1 = +8*x1-4*x2-4*x3+8*x4
+ y2 = -4*x1+2*x2+2*x3-4*x4
+ e = (noe[:lumo,None,None,None,None]+noe[b]-noe[None,None,lumo:num_orb,None,None]-noe[None,None,None,lumo:num_orb,None])*(noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None,None])
+ ee[:,b,:,:] += -1.0 * (torch.einsum('icak,cdjkl->aij',int2el[lumo:num_orb,:lumo,:lumo,lumo:num_orb],y1/e)+torch.einsum('ciak,cdjkl->aij',int2el[:lumo,lumo:num_orb,:lumo,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ x9 =torch.einsum('kdl,jlcd->cdjkl',int2el[lumo:num_orb,:lumo,a,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x10 =torch.einsum('kdl,ljcd->cdjkl',int2el[lumo:num_orb,:lumo,a,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x11 =torch.einsum('dkl,jlcd->cdjkl',int2el[:lumo,lumo:num_orb,a,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x12 =torch.einsum('dkl,ljcd->cdjkl',int2el[:lumo,lumo:num_orb,a,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ y1 = -4*x9+2*x10+2*x11-4*x12
+ y2 = +8*x9-4*x10-4*x11+2*x12
+ e = (noe[:lumo,None,None,None,None]+noe[a]-noe[None,None,lumo:num_orb,None,None]-noe[None,None,None,lumo:num_orb,None])*(noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None,None])
+ ee[a,:,:,:] += -1.0 * (torch.einsum('icbk,cdjkl->bij',int2el[lumo:num_orb,:lumo,:lumo,lumo:num_orb],y1/e)+torch.einsum('cibk,cdjkl->bij',int2el[:lumo,lumo:num_orb,:lumo,lumo:num_orb],y2/e))
+
+ for b in range(lumo):
+ x1 =torch.einsum('jdl,klcd->cdjkl',int2el[lumo:num_orb,:lumo,b,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x2 =torch.einsum('jdl,lkcd->cdjkl',int2el[lumo:num_orb,:lumo,b,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x3 =torch.einsum('djl,klcd->cdjkl',int2el[:lumo,lumo:num_orb,b,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x4 =torch.einsum('djl,lkcd->cdjkl',int2el[:lumo,lumo:num_orb,b,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ y1 = +16*x1-8*x2-8*x3+4*x4
+ y2 = -8*x1+4*x2+4*x3-2*x4
+ e = (noe[:lumo,None,None,None,None]+noe[b]-noe[None,None,None,lumo:num_orb,None]-noe[None,None,lumo:num_orb,None,None])*(noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])
+ ee[:,b,:,:] += 1.0 * (torch.einsum('icak,cdjkl->aij',int2el[lumo:num_orb,:lumo,:lumo,lumo:num_orb],y1/e)+torch.einsum('ciak,cdjkl->aij',int2el[:lumo,lumo:num_orb,:lumo,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ x9 =torch.einsum('jdl,klcd->cdjkl',int2el[lumo:num_orb,:lumo,a,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x10 =torch.einsum('jdl,lkcd->cdjkl',int2el[lumo:num_orb,:lumo,a,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x11 =torch.einsum('djl,klcd->cdjkl',int2el[:lumo,lumo:num_orb,a,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x12 =torch.einsum('djl,lkcd->cdjkl',int2el[:lumo,lumo:num_orb,a,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ y1 = -8*x9+4*x10+4*x11-2*x12
+ y2 = +4*x9-2*x10-2*x11+4*x12
+ e = (noe[:lumo,None,None,None,None]+noe[a]-noe[None,None,None,lumo:num_orb,None]-noe[None,None,lumo:num_orb,None,None])*(noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])
+ ee[a,:,:,:] += 1.0 * (torch.einsum('icbk,cdjkl->bij',int2el[lumo:num_orb,:lumo,:lumo,lumo:num_orb],y1/e)+torch.einsum('cibk,cdjkl->bij',int2el[:lumo,lumo:num_orb,:lumo,lumo:num_orb],y2/e))
+
+ for b in range(lumo):
+ x1 =torch.einsum('dec,jkde->cdejk',int2el[:lumo,:lumo,b,:lumo],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x2 =torch.einsum('dec,kjde->cdejk',int2el[:lumo,:lumo,b,:lumo],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x3 =torch.einsum('edc,jkde->cdejk',int2el[:lumo,:lumo,b,:lumo],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x4 =torch.einsum('edc,kjde->cdejk',int2el[:lumo,:lumo,b,:lumo],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ y1 = +8*x1-4*x2-4*x3+8*x4
+ y2 = -4*x1+2*x2+2*x3-4*x4
+ e = (noe[:lumo,None,None,None,None]+noe[b]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])*(noe[None,None,:lumo,None,None]+noe[None,:lumo,None,None,None]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])
+ ee[:,b,:,:] += 0.5 * (torch.einsum('icak,cdejk->aij',int2el[lumo:num_orb,:lumo,:lumo,lumo:num_orb],y1/e)+torch.einsum('ciak,cdejk->aij',int2el[:lumo,lumo:num_orb,:lumo,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ x9 =torch.einsum('dec,jkde->cdejk',int2el[:lumo,:lumo,a,:lumo],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x10 =torch.einsum('dec,kjde->cdejk',int2el[:lumo,:lumo,a,:lumo],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x11 =torch.einsum('edc,jkde->cdejk',int2el[:lumo,:lumo,a,:lumo],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x12 =torch.einsum('edc,kjde->cdejk',int2el[:lumo,:lumo,a,:lumo],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ y1 = -4*x9+2*x10+2*x11-4*x12
+ y2 = +2*x9-4*x10-4*x11+2*x12
+ e = (noe[:lumo,None,None,None,None]+noe[a]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])*(noe[None,None,:lumo,None,None]+noe[None,:lumo,None,None,None]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])
+ ee[a,:,:,:] += 0.5 * (torch.einsum('icbk,cdejk->bij',int2el[lumo:num_orb,:lumo,:lumo,lumo:num_orb],y1/e)+torch.einsum('cibk,cdejk->bij',int2el[:lumo,lumo:num_orb,:lumo,lumo:num_orb],y2/e))
+
+ for i in range(lumo,num_orb):
+ x1 =torch.einsum('jkl,klcd->cdjkl',int2el[i,lumo:num_orb,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x2 =torch.einsum('jkl,lkcd->cdjkl',int2el[i,lumo:num_orb,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x3 =torch.einsum('jkl,klcd->cdjkl',int2el[lumo:num_orb,i,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x4 =torch.einsum('jkl,lkcd->cdjkl',int2el[lumo:num_orb,i,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ y1 = +4*x1-2*x2-2*x3+4*x4
+ y2 = -2*x1+4*x2+4*x3-2*x4
+ e = (noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]-noe[None,None,lumo:num_orb,None,None]-noe[i])*(noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])
+ ee[:,:,i-lumo,:] += 0.0625 * (torch.einsum('cdab,cdjkl->abj',int2el[:lumo,:lumo,:lumo,:lumo],y1/e)+torch.einsum('dcab,cdjkl->abj',int2el[:lumo,:lumo,:lumo,:lumo],y2/e))
+
+ for i in range(lumo,num_orb):
+ x9 =torch.einsum('jkl,klcd->cdjkl',int2el[i,lumo:num_orb,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x10 =torch.einsum('jkl,lkcd->cdjkl',int2el[i,lumo:num_orb,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x11 =torch.einsum('jkl,klcd->cdjkl',int2el[lumo:num_orb,i,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x12 =torch.einsum('jkl,lkcd->cdjkl',int2el[lumo:num_orb,i,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ y1 = -2*x9+4*x10+4*x11-2*x12
+ y2 = +4*x9-2*x10-2*x11+4*x12
+ e = (noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]-noe[None,None,lumo:num_orb,None,None]-noe[i])*(noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])
+ ee[:,:,i-lumo,:] += 0.0625 * (torch.einsum('cdba,cdjkl->abj',int2el[:lumo,:lumo,:lumo,:lumo],y1/e)+torch.einsum('dcba,cdjkl->abj',int2el[:lumo,:lumo,:lumo,:lumo],y2/e))
+
+ for i in range(lumo,num_orb):
+ x1 =torch.einsum('eck,jkde->cdejk',int2el[i,:lumo,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x2 =torch.einsum('eck,kjde->cdejk',int2el[i,:lumo,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x3 =torch.einsum('eck,jkde->cdejk',int2el[:lumo,i,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x4 =torch.einsum('eck,kjde->cdejk',int2el[:lumo,i,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ y1 = +8*x1-4*x2-4*x3+2*x4
+ y2 = -4*x1+2*x2+2*x3-4*x4
+ e = (noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]-noe[None,None,None,lumo:num_orb,None]-noe[i])*(noe[None,None,:lumo,None,None]+noe[None,:lumo,None,None,None]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])
+ ee[:,:,i-lumo,:] += 0.5 * (torch.einsum('cdab,cdejk->abj',int2el[:lumo,:lumo,:lumo,:lumo],y1/e)+torch.einsum('dcab,cdejk->abj',int2el[:lumo,:lumo,:lumo,:lumo],y2/e))
+
+ for i in range(lumo,num_orb):
+ x9 =torch.einsum('eck,jkde->cdejk',int2el[i,:lumo,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x10 =torch.einsum('eck,kjde->cdejk',int2el[i,:lumo,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x11 =torch.einsum('eck,jkde->cdejk',int2el[:lumo,i,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x12 =torch.einsum('eck,kjde->cdejk',int2el[:lumo,i,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ y1 = -4*x9+2*x10+2*x11-4*x12
+ y2 = +8*x9-4*x10-4*x11+2*x12
+ e = (noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]-noe[None,None,None,lumo:num_orb,None]-noe[i])*(noe[None,None,:lumo,None,None]+noe[None,:lumo,None,None,None]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])
+ ee[:,:,i-lumo,:] += 0.5 * (torch.einsum('cdba,cdejk->abj',int2el[:lumo,:lumo,:lumo,:lumo],y1/e)+torch.einsum('dcba,cdejk->abj',int2el[:lumo,:lumo,:lumo,:lumo],y2/e))
+
+ for i in range(lumo,num_orb):
+ x1 =torch.einsum('efcd,jef->cdefj',int2el[:lumo,:lumo,:lumo,:lumo],int2el[i,lumo:num_orb,:lumo,:lumo])
+ x2 =torch.einsum('efcd,jef->cdefj',int2el[:lumo,:lumo,:lumo,:lumo],int2el[lumo:num_orb,i,:lumo,:lumo])
+ x3 =torch.einsum('fecd,jef->cdefj',int2el[:lumo,:lumo,:lumo,:lumo],int2el[i,lumo:num_orb,:lumo,:lumo])
+ x4 =torch.einsum('fecd,jef->cdefj',int2el[:lumo,:lumo,:lumo,:lumo],int2el[lumo:num_orb,i,:lumo,:lumo])
+ y1 = +4*x1-2*x2-2*x3+4*x4
+ y2 = -2*x1+4*x2+4*x3-2*x4
+ e = (noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]-noe[None,None,None,None,lumo:num_orb]-noe[i])*(noe[None,None,None,:lumo,None]+noe[None,None,:lumo,None,None]-noe[None,None,None,None,lumo:num_orb]-noe[i])
+ ee[:,:,i-lumo,:] += 0.0625 * (torch.einsum('cdab,cdefj->abj',int2el[:lumo,:lumo,:lumo,:lumo],y1/e)+torch.einsum('dcab,cdefj->abj',int2el[:lumo,:lumo,:lumo,:lumo],y2/e))
+
+ for i in range(lumo,num_orb):
+ x9 =torch.einsum('efcd,jef->cdefj',int2el[:lumo,:lumo,:lumo,:lumo],int2el[i,lumo:num_orb,:lumo,:lumo])
+ x10 =torch.einsum('efcd,jef->cdefj',int2el[:lumo,:lumo,:lumo,:lumo],int2el[lumo:num_orb,i,:lumo,:lumo])
+ x11 =torch.einsum('fecd,jef->cdefj',int2el[:lumo,:lumo,:lumo,:lumo],int2el[i,lumo:num_orb,:lumo,:lumo])
+ x12 =torch.einsum('fecd,jef->cdefj',int2el[:lumo,:lumo,:lumo,:lumo],int2el[lumo:num_orb,i,:lumo,:lumo])
+ y1 = -2*x9+4*x10+4*x11-2*x12
+ y2 = +4*x9-2*x10-2*x11+4*x12
+ e = (noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]-noe[None,None,None,None,lumo:num_orb]-noe[i])*(noe[None,None,None,:lumo,None]+noe[None,None,:lumo,None,None]-noe[None,None,None,None,lumo:num_orb]-noe[i])
+ ee[:,:,i-lumo,:] += 0.0625 * (torch.einsum('cdba,cdefj->abj',int2el[:lumo,:lumo,:lumo,:lumo],y1/e)+torch.einsum('dcba,cdefj->abj',int2el[:lumo,:lumo,:lumo,:lumo],y2/e))
+
+
+ # T
+ for a in range(lumo):
+ for b in range(lumo):
+ x1 =torch.einsum('lkcm,jm->cjklm',int2el[lumo:num_orb,lumo:num_orb,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,b])
+ x2 =torch.einsum('lkcm,mj->cjklm',int2el[lumo:num_orb,lumo:num_orb,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,b])
+ x3 =torch.einsum('klcm,jm->cjklm',int2el[lumo:num_orb,lumo:num_orb,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,b])
+ x4 =torch.einsum('klcm,mj->cjklm',int2el[lumo:num_orb,lumo:num_orb,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,b])
+ y1 = +2*x1-4*x2-4*x3+8*x4
+ y2 = -4*x1+8*x2+2*x3-4*x4
+ e = (noe[b]+noe[a]+noe[:lumo,None,None,None,None]-noe[None,lumo:num_orb,None,None,None]-noe[None,None,lumo:num_orb,None,None]-noe[None,None,None,lumo:num_orb,None])*(noe[b]+noe[a]-noe[None,None,None,None,lumo:num_orb]-noe[None,lumo:num_orb,None,None,None])
+ ee[a,b,:,:] += 0.25 * (torch.einsum('iclk,cjklm->ij',int2el[lumo:num_orb,:lumo,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('cilk,cjklm->ij',int2el[:lumo,lumo:num_orb,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for b in range(lumo):
+ x9 =torch.einsum('lkcm,jm->cjklm',int2el[lumo:num_orb,lumo:num_orb,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,a])
+ x10 =torch.einsum('lkcm,mj->cjklm',int2el[lumo:num_orb,lumo:num_orb,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,a])
+ x11 =torch.einsum('klcm,jm->cjklm',int2el[lumo:num_orb,lumo:num_orb,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,a])
+ x12 =torch.einsum('klcm,mj->cjklm',int2el[lumo:num_orb,lumo:num_orb,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,a])
+ y1 = -4*x9+2*x10+8*x11-4*x12
+ y2 = +8*x9-4*x10-4*x11+2*x12
+ e = (noe[a]+noe[b]+noe[:lumo,None,None,None,None]-noe[None,lumo:num_orb,None,None,None]-noe[None,None,lumo:num_orb,None,None]-noe[None,None,None,lumo:num_orb,None])*(noe[a]+noe[b]-noe[None,None,None,None,lumo:num_orb]-noe[None,lumo:num_orb,None,None,None])
+ ee[a,b,:,:] += 0.25 * (torch.einsum('iclk,cjklm->ij',int2el[lumo:num_orb,:lumo,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('cilk,cjklm->ij',int2el[:lumo,lumo:num_orb,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for b in range(lumo):
+ x1 =torch.einsum('jkcm,lm->cjklm',int2el[lumo:num_orb,lumo:num_orb,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,b])
+ x2 =torch.einsum('jkcm,ml->cjklm',int2el[lumo:num_orb,lumo:num_orb,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,b])
+ x3 =torch.einsum('kjcm,lm->cjklm',int2el[lumo:num_orb,lumo:num_orb,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,b])
+ x4 =torch.einsum('kjcm,ml->cjklm',int2el[lumo:num_orb,lumo:num_orb,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,b])
+ y1 = +2*x1-4*x2-4*x3+2*x4
+ y2 = -4*x1+2*x2+8*x3-4*x4
+ e = (noe[b]+noe[a]+noe[:lumo,None,None,None,None]-noe[None,None,None,lumo:num_orb,None]-noe[None,None,lumo:num_orb,None,None]-noe[None,lumo:num_orb,None,None,None])*(noe[b]+noe[a]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])
+ ee[a,b,:,:] += 0.5 * (torch.einsum('ickl,cjklm->ij',int2el[lumo:num_orb,:lumo,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('cikl,cjklm->ij',int2el[:lumo,lumo:num_orb,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for b in range(lumo):
+ x9 =torch.einsum('jkcm,lm->cjklm',int2el[lumo:num_orb,lumo:num_orb,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,a])
+ x10 =torch.einsum('jkcm,ml->cjklm',int2el[lumo:num_orb,lumo:num_orb,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,a])
+ x11 =torch.einsum('kjcm,lm->cjklm',int2el[lumo:num_orb,lumo:num_orb,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,a])
+ x12 =torch.einsum('kjcm,ml->cjklm',int2el[lumo:num_orb,lumo:num_orb,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,a])
+ y1 = -4*x9+2*x10+2*x11-4*x12
+ y2 = +2*x9-4*x10-4*x11+8*x12
+ e = (noe[a]+noe[b]+noe[:lumo,None,None,None,None]-noe[None,None,None,lumo:num_orb,None]-noe[None,None,lumo:num_orb,None,None]-noe[None,lumo:num_orb,None,None,None])*(noe[a]+noe[b]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])
+ ee[a,b,:,:] += 0.5 * (torch.einsum('ickl,cjklm->ij',int2el[lumo:num_orb,:lumo,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('cikl,cjklm->ij',int2el[:lumo,lumo:num_orb,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for b in range(lumo):
+ x1 =torch.einsum('lkm,jmc->cjklm',int2el[lumo:num_orb,lumo:num_orb,a,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x2 =torch.einsum('lkm,mjc->cjklm',int2el[lumo:num_orb,lumo:num_orb,a,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x3 =torch.einsum('klm,jmc->cjklm',int2el[lumo:num_orb,lumo:num_orb,a,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x4 =torch.einsum('klm,mjc->cjklm',int2el[lumo:num_orb,lumo:num_orb,a,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ y1 = +8*x1-4*x2-4*x3+2*x4
+ y2 = -4*x1+2*x2+8*x3-4*x4
+ e = (noe[:lumo,None,None,None,None]+noe[b]+noe[a]-noe[None,lumo:num_orb,None,None,None]-noe[None,None,lumo:num_orb,None,None]-noe[None,None,None,lumo:num_orb,None])*(noe[:lumo,None,None,None,None]+noe[b]-noe[None,None,None,None,lumo:num_orb]-noe[None,lumo:num_orb,None,None,None])
+ ee[a,b,:,:] += 0.5 * (torch.einsum('iclk,cjklm->ij',int2el[lumo:num_orb,:lumo,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('cilk,cjklm->ij',int2el[:lumo,lumo:num_orb,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for b in range(lumo):
+ x9 =torch.einsum('lkm,jmc->cjklm',int2el[lumo:num_orb,lumo:num_orb,b,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x10 =torch.einsum('lkm,mjc->cjklm',int2el[lumo:num_orb,lumo:num_orb,b,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x11 =torch.einsum('klm,jmc->cjklm',int2el[lumo:num_orb,lumo:num_orb,b,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x12 =torch.einsum('klm,mjc->cjklm',int2el[lumo:num_orb,lumo:num_orb,b,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ y1 = -4*x9+2*x10+2*x11-4*x12
+ y2 = +2*x9-4*x10-4*x11+2*x12
+ e = (noe[:lumo,None,None,None,None]+noe[a]+noe[b]-noe[None,lumo:num_orb,None,None,None]-noe[None,None,lumo:num_orb,None,None]-noe[None,None,None,lumo:num_orb,None])*(noe[:lumo,None,None,None,None]+noe[a]-noe[None,None,None,None,lumo:num_orb]-noe[None,lumo:num_orb,None,None,None])
+ ee[a,b,:,:] += 0.5 * (torch.einsum('iclk,cjklm->ij',int2el[lumo:num_orb,:lumo,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('cilk,cjklm->ij',int2el[:lumo,lumo:num_orb,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for b in range(lumo):
+ x1 =torch.einsum('jkm,lmc->cjklm',int2el[lumo:num_orb,lumo:num_orb,a,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x2 =torch.einsum('jkm,mlc->cjklm',int2el[lumo:num_orb,lumo:num_orb,a,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x3 =torch.einsum('kjm,lmc->cjklm',int2el[lumo:num_orb,lumo:num_orb,a,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x4 =torch.einsum('kjm,mlc->cjklm',int2el[lumo:num_orb,lumo:num_orb,a,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ y1 = +2*x1-4*x2-4*x3+8*x4
+ y2 = -4*x1+2*x2+2*x3-4*x4
+ e = (noe[:lumo,None,None,None,None]+noe[b]+noe[a]-noe[None,None,None,lumo:num_orb,None]-noe[None,None,lumo:num_orb,None,None]-noe[None,lumo:num_orb,None,None,None])*(noe[:lumo,None,None,None,None]+noe[b]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])
+ ee[a,b,:,:] += 1.0 * (torch.einsum('ickl,cjklm->ij',int2el[lumo:num_orb,:lumo,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('cikl,cjklm->ij',int2el[:lumo,lumo:num_orb,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for b in range(lumo):
+ x9 =torch.einsum('jkm,lmc->cjklm',int2el[lumo:num_orb,lumo:num_orb,b,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x10 =torch.einsum('jkm,mlc->cjklm',int2el[lumo:num_orb,lumo:num_orb,b,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x11 =torch.einsum('kjm,lmc->cjklm',int2el[lumo:num_orb,lumo:num_orb,b,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x12 =torch.einsum('kjm,mlc->cjklm',int2el[lumo:num_orb,lumo:num_orb,b,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ y1 = -4*x9+8*x10+2*x11-4*x12
+ y2 = +8*x9-4*x10-4*x11+2*x12
+ e = (noe[:lumo,None,None,None,None]+noe[a]+noe[b]-noe[None,None,None,lumo:num_orb,None]-noe[None,None,lumo:num_orb,None,None]-noe[None,lumo:num_orb,None,None,None])*(noe[:lumo,None,None,None,None]+noe[a]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])
+ ee[a,b,:,:] += 1.0 * (torch.einsum('ickl,cjklm->ij',int2el[lumo:num_orb,:lumo,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('cikl,cjklm->ij',int2el[:lumo,lumo:num_orb,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for b in range(lumo):
+ x1 =torch.einsum('kdc,jld->cdjkl',int2el[lumo:num_orb,:lumo,a,:lumo],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x2 =torch.einsum('kdc,ljd->cdjkl',int2el[lumo:num_orb,:lumo,a,:lumo],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x3 =torch.einsum('dkc,jld->cdjkl',int2el[:lumo,lumo:num_orb,a,:lumo],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x4 =torch.einsum('dkc,ljd->cdjkl',int2el[:lumo,lumo:num_orb,a,:lumo],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ y1 = +8*x1-4*x2-4*x3+2*x4
+ y2 = -4*x1+2*x2+8*x3-4*x4
+ e = (noe[b]+noe[:lumo,None,None,None,None]+noe[a]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None,None]-noe[None,None,None,lumo:num_orb,None])*(noe[None,:lumo,None,None,None]+noe[b]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None,None])
+ ee[a,b,:,:] += -1.0 * (torch.einsum('ickl,cdjkl->ij',int2el[lumo:num_orb,:lumo,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('cikl,cdjkl->ij',int2el[:lumo,lumo:num_orb,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for b in range(lumo):
+ x9 =torch.einsum('kdc,jld->cdjkl',int2el[lumo:num_orb,:lumo,b,:lumo],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x10 =torch.einsum('kdc,ljd->cdjkl',int2el[lumo:num_orb,:lumo,b,:lumo],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x11 =torch.einsum('dkc,jld->cdjkl',int2el[:lumo,lumo:num_orb,b,:lumo],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x12 =torch.einsum('dkc,ljd->cdjkl',int2el[:lumo,lumo:num_orb,b,:lumo],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ y1 = -4*x9+2*x10+2*x11-4*x12
+ y2 = +2*x9-4*x10-4*x11+8*x12
+ e = (noe[a]+noe[:lumo,None,None,None,None]+noe[b]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None,None]-noe[None,None,None,lumo:num_orb,None])*(noe[None,:lumo,None,None,None]+noe[a]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None,None])
+ ee[a,b,:,:] += -1.0 * (torch.einsum('ickl,cdjkl->ij',int2el[lumo:num_orb,:lumo,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('cikl,cdjkl->ij',int2el[:lumo,lumo:num_orb,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for b in range(lumo):
+ x1 =torch.einsum('jdc,kld->cdjkl',int2el[lumo:num_orb,:lumo,a,:lumo],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x2 =torch.einsum('jdc,lkd->cdjkl',int2el[lumo:num_orb,:lumo,a,:lumo],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x3 =torch.einsum('djc,kld->cdjkl',int2el[:lumo,lumo:num_orb,a,:lumo],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x4 =torch.einsum('djc,lkd->cdjkl',int2el[:lumo,lumo:num_orb,a,:lumo],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ y1 = +4*x1-2*x2-2*x3+4*x4
+ y2 = -2*x1+4*x2+4*x3-2*x4
+ e = (noe[b]+noe[:lumo,None,None,None,None]+noe[a]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None]-noe[None,None,lumo:num_orb,None,None])*(noe[None,:lumo,None,None,None]+noe[b]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])
+ ee[a,b,:,:] += 0.5 * (torch.einsum('ickl,cdjkl->ij',int2el[lumo:num_orb,:lumo,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('cikl,cdjkl->ij',int2el[:lumo,lumo:num_orb,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for b in range(lumo):
+ x9 =torch.einsum('jdc,kld->cdjkl',int2el[lumo:num_orb,:lumo,b,:lumo],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x10 =torch.einsum('jdc,lkd->cdjkl',int2el[lumo:num_orb,:lumo,b,:lumo],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x11 =torch.einsum('djc,kld->cdjkl',int2el[:lumo,lumo:num_orb,b,:lumo],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x12 =torch.einsum('djc,lkd->cdjkl',int2el[:lumo,lumo:num_orb,b,:lumo],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ y1 = -8*x9+4*x10+4*x11-2*x12
+ y2 = +4*x9-8*x10-2*x11+4*x12
+ e = (noe[a]+noe[:lumo,None,None,None,None]+noe[b]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None]-noe[None,None,lumo:num_orb,None,None])*(noe[None,:lumo,None,None,None]+noe[a]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])
+ ee[a,b,:,:] += 0.5 * (torch.einsum('ickl,cdjkl->ij',int2el[lumo:num_orb,:lumo,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('cikl,cdjkl->ij',int2el[:lumo,lumo:num_orb,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for b in range(lumo):
+ x1 =torch.einsum('kd,jlcd->cdjkl',int2el[lumo:num_orb,:lumo,a,b],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x2 =torch.einsum('kd,ljcd->cdjkl',int2el[lumo:num_orb,:lumo,a,b],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x3 =torch.einsum('dk,jlcd->cdjkl',int2el[:lumo,lumo:num_orb,a,b],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x4 =torch.einsum('dk,ljcd->cdjkl',int2el[:lumo,lumo:num_orb,a,b],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ y1 = +4*x1-8*x2-2*x3+4*x4
+ y2 = -2*x1+4*x2+4*x3-2*x4
+ e = (noe[:lumo,None,None,None,None]+noe[b]+noe[a]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None,None]-noe[None,None,None,lumo:num_orb,None])*(noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None,None])
+ ee[a,b,:,:] += 0.5 * (torch.einsum('ickl,cdjkl->ij',int2el[lumo:num_orb,:lumo,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('cikl,cdjkl->ij',int2el[:lumo,lumo:num_orb,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for b in range(lumo):
+ x9 =torch.einsum('kd,jlcd->cdjkl',int2el[lumo:num_orb,:lumo,b,a],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x10 =torch.einsum('kd,ljcd->cdjkl',int2el[lumo:num_orb,:lumo,b,a],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x11 =torch.einsum('dk,jlcd->cdjkl',int2el[:lumo,lumo:num_orb,b,a],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x12 =torch.einsum('dk,ljcd->cdjkl',int2el[:lumo,lumo:num_orb,b,a],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ y1 = -2*x9+4*x10+4*x11-8*x12
+ y2 = +4*x9-2*x10-2*x11+4*x12
+ e = (noe[:lumo,None,None,None,None]+noe[a]+noe[b]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None,None]-noe[None,None,None,lumo:num_orb,None])*(noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None,None])
+ ee[a,b,:,:] += 0.5 * (torch.einsum('ickl,cdjkl->ij',int2el[lumo:num_orb,:lumo,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('cikl,cdjkl->ij',int2el[:lumo,lumo:num_orb,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for b in range(lumo):
+ x1 =torch.einsum('jd,klcd->cdjkl',int2el[lumo:num_orb,:lumo,a,b],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x2 =torch.einsum('jd,lkcd->cdjkl',int2el[lumo:num_orb,:lumo,a,b],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x3 =torch.einsum('dj,klcd->cdjkl',int2el[:lumo,lumo:num_orb,a,b],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x4 =torch.einsum('dj,lkcd->cdjkl',int2el[:lumo,lumo:num_orb,a,b],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ y1 = +2*x1-4*x2-4*x3+8*x4
+ y2 = -4*x1+2*x2+8*x3-4*x4
+ e = (noe[:lumo,None,None,None,None]+noe[b]+noe[a]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None]-noe[None,None,lumo:num_orb,None,None])*(noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])
+ ee[a,b,:,:] += -0.25 * (torch.einsum('ickl,cdjkl->ij',int2el[lumo:num_orb,:lumo,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('cikl,cdjkl->ij',int2el[:lumo,lumo:num_orb,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for b in range(lumo):
+ x9 =torch.einsum('jd,klcd->cdjkl',int2el[lumo:num_orb,:lumo,b,a],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x10 =torch.einsum('jd,lkcd->cdjkl',int2el[lumo:num_orb,:lumo,b,a],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x11 =torch.einsum('dj,klcd->cdjkl',int2el[:lumo,lumo:num_orb,b,a],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x12 =torch.einsum('dj,lkcd->cdjkl',int2el[:lumo,lumo:num_orb,b,a],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ y1 = -4*x9+8*x10+2*x11-4*x12
+ y2 = +8*x9-4*x10-4*x11+2*x12
+ e = (noe[:lumo,None,None,None,None]+noe[a]+noe[b]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None]-noe[None,None,lumo:num_orb,None,None])*(noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])
+ ee[a,b,:,:] += -0.25 * (torch.einsum('ickl,cdjkl->ij',int2el[lumo:num_orb,:lumo,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('cikl,cdjkl->ij',int2el[:lumo,lumo:num_orb,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for b in range(lumo):
+ for i in range(lumo,num_orb):
+ x1 =torch.einsum('kcl,jld->cdjkl',int2el[i,lumo:num_orb,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x2 =torch.einsum('kcl,ljd->cdjkl',int2el[i,lumo:num_orb,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x3 =torch.einsum('kcl,jld->cdjkl',int2el[lumo:num_orb,i,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x4 =torch.einsum('kcl,ljd->cdjkl',int2el[lumo:num_orb,i,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ y1 = +8*x1-4*x2-4*x3+2*x4
+ y2 = -4*x1+2*x2+8*x3-4*x4
+ e = (noe[None,:lumo,None,None,None]+noe[b]+noe[:lumo,None,None,None,None]-noe[None,None,lumo:num_orb,None,None]-noe[None,None,None,lumo:num_orb,None]-noe[i])*(noe[None,:lumo,None,None,None]+noe[b]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None,None])
+ ee[:,b,i-lumo,:] += -1.0 * (torch.einsum('cdak,cdjkl->aj',int2el[:lumo,:lumo,:lumo,lumo:num_orb],y1/e)+torch.einsum('dcak,cdjkl->aj',int2el[:lumo,:lumo,:lumo,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for i in range(lumo,num_orb):
+ x9 =torch.einsum('kcl,jld->cdjkl',int2el[i,lumo:num_orb,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x10 =torch.einsum('kcl,ljd->cdjkl',int2el[i,lumo:num_orb,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x11 =torch.einsum('kcl,jld->cdjkl',int2el[lumo:num_orb,i,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x12 =torch.einsum('kcl,ljd->cdjkl',int2el[lumo:num_orb,i,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ y1 = -4*x9+2*x10+2*x11-4*x12
+ y2 = +2*x9-4*x10-4*x11+8*x12
+ e = (noe[None,:lumo,None,None,None]+noe[a]+noe[:lumo,None,None,None,None]-noe[None,None,lumo:num_orb,None,None]-noe[None,None,None,lumo:num_orb,None]-noe[i])*(noe[None,:lumo,None,None,None]+noe[a]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None,None])
+ ee[a,:,i-lumo,:] += -1.0 * (torch.einsum('cdbk,cdjkl->bj',int2el[:lumo,:lumo,:lumo,lumo:num_orb],y1/e)+torch.einsum('dcbk,cdjkl->bj',int2el[:lumo,:lumo,:lumo,lumo:num_orb],y2/e))
+
+ for b in range(lumo):
+ for i in range(lumo,num_orb):
+ x1 =torch.einsum('jcl,kld->cdjkl',int2el[i,lumo:num_orb,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x2 =torch.einsum('jcl,lkd->cdjkl',int2el[i,lumo:num_orb,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x3 =torch.einsum('jcl,kld->cdjkl',int2el[lumo:num_orb,i,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x4 =torch.einsum('jcl,lkd->cdjkl',int2el[lumo:num_orb,i,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ y1 = +4*x1-8*x2-2*x3+4*x4
+ y2 = -2*x1+4*x2+4*x3-2*x4
+ e = (noe[None,:lumo,None,None,None]+noe[b]+noe[:lumo,None,None,None,None]-noe[None,None,None,lumo:num_orb,None]-noe[None,None,lumo:num_orb,None,None]-noe[i])*(noe[None,:lumo,None,None,None]+noe[b]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])
+ ee[:,b,i-lumo,:] += 0.5 * (torch.einsum('cdak,cdjkl->aj',int2el[:lumo,:lumo,:lumo,lumo:num_orb],y1/e)+torch.einsum('dcak,cdjkl->aj',int2el[:lumo,:lumo,:lumo,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for i in range(lumo,num_orb):
+ x9 =torch.einsum('jcl,kld->cdjkl',int2el[i,lumo:num_orb,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x10 =torch.einsum('jcl,lkd->cdjkl',int2el[i,lumo:num_orb,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x11 =torch.einsum('jcl,kld->cdjkl',int2el[lumo:num_orb,i,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x12 =torch.einsum('jcl,lkd->cdjkl',int2el[lumo:num_orb,i,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ y1 = -2*x9+4*x10+4*x11-8*x12
+ y2 = +4*x9-2*x10-2*x11+4*x12
+ e = (noe[None,:lumo,None,None,None]+noe[a]+noe[:lumo,None,None,None,None]-noe[None,None,None,lumo:num_orb,None]-noe[None,None,lumo:num_orb,None,None]-noe[i])*(noe[None,:lumo,None,None,None]+noe[a]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])
+ ee[a,:,i-lumo,:] += 0.5 * (torch.einsum('cdbk,cdjkl->bj',int2el[:lumo,:lumo,:lumo,lumo:num_orb],y1/e)+torch.einsum('dcbk,cdjkl->bj',int2el[:lumo,:lumo,:lumo,lumo:num_orb],y2/e))
+
+ for b in range(lumo):
+ for i in range(lumo,num_orb):
+ x1 =torch.einsum('kecd,je->cdejk',int2el[lumo:num_orb,:lumo,:lumo,:lumo],int2el[i,lumo:num_orb,b,:lumo])
+ x2 =torch.einsum('kecd,je->cdejk',int2el[lumo:num_orb,:lumo,:lumo,:lumo],int2el[lumo:num_orb,i,b,:lumo])
+ x3 =torch.einsum('ekcd,je->cdejk',int2el[:lumo,lumo:num_orb,:lumo,:lumo],int2el[i,lumo:num_orb,b,:lumo])
+ x4 =torch.einsum('ekcd,je->cdejk',int2el[:lumo,lumo:num_orb,:lumo,:lumo],int2el[lumo:num_orb,i,b,:lumo])
+ y1 = +2*x1-4*x2-4*x3+8*x4
+ y2 = -4*x1+8*x2+2*x3-4*x4
+ e = (noe[b]+noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]-noe[None,None,None,lumo:num_orb,None]-noe[i]-noe[None,None,None,None,lumo:num_orb])*(noe[None,None,:lumo,None,None]+noe[b]-noe[None,None,None,lumo:num_orb,None]-noe[i])
+ ee[:,b,i-lumo,:] += 0.25 * (torch.einsum('cdak,cdejk->aj',int2el[:lumo,:lumo,:lumo,lumo:num_orb],y1/e)+torch.einsum('dcak,cdejk->aj',int2el[:lumo,:lumo,:lumo,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for i in range(lumo,num_orb):
+ x9 =torch.einsum('kecd,je->cdejk',int2el[lumo:num_orb,:lumo,:lumo,:lumo],int2el[i,lumo:num_orb,a,:lumo])
+ x10 =torch.einsum('kecd,je->cdejk',int2el[lumo:num_orb,:lumo,:lumo,:lumo],int2el[lumo:num_orb,i,a,:lumo])
+ x11 =torch.einsum('ekcd,je->cdejk',int2el[:lumo,lumo:num_orb,:lumo,:lumo],int2el[i,lumo:num_orb,a,:lumo])
+ x12 =torch.einsum('ekcd,je->cdejk',int2el[:lumo,lumo:num_orb,:lumo,:lumo],int2el[lumo:num_orb,i,a,:lumo])
+ y1 = -4*x9+2*x10+8*x11-4*x12
+ y2 = +8*x9-4*x10-4*x11+2*x12
+ e = (noe[a]+noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]-noe[None,None,None,lumo:num_orb,None]-noe[i]-noe[None,None,None,None,lumo:num_orb])*(noe[None,None,:lumo,None,None]+noe[a]-noe[None,None,None,lumo:num_orb,None]-noe[i])
+ ee[a,:,i-lumo,:] += 0.25 * (torch.einsum('cdbk,cdejk->bj',int2el[:lumo,:lumo,:lumo,lumo:num_orb],y1/e)+torch.einsum('dcbk,cdejk->bj',int2el[:lumo,:lumo,:lumo,lumo:num_orb],y2/e))
+
+ for b in range(lumo):
+ for i in range(lumo,num_orb):
+ x1 =torch.einsum('ecd,jke->cdejk',int2el[i,:lumo,:lumo,:lumo],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x2 =torch.einsum('ecd,kje->cdejk',int2el[i,:lumo,:lumo,:lumo],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x3 =torch.einsum('ecd,jke->cdejk',int2el[:lumo,i,:lumo,:lumo],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x4 =torch.einsum('ecd,kje->cdejk',int2el[:lumo,i,:lumo,:lumo],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ y1 = +8*x1-4*x2-4*x3+2*x4
+ y2 = -4*x1+2*x2+8*x3-4*x4
+ e = (noe[b]+noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None]-noe[i])*(noe[None,None,:lumo,None,None]+noe[b]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])
+ ee[:,b,i-lumo,:] += 0.5 * (torch.einsum('cdak,cdejk->aj',int2el[:lumo,:lumo,:lumo,lumo:num_orb],y1/e)+torch.einsum('dcak,cdejk->aj',int2el[:lumo,:lumo,:lumo,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for i in range(lumo,num_orb):
+ x9 =torch.einsum('ecd,jke->cdejk',int2el[i,:lumo,:lumo,:lumo],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x10 =torch.einsum('ecd,kje->cdejk',int2el[i,:lumo,:lumo,:lumo],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x11 =torch.einsum('ecd,jke->cdejk',int2el[:lumo,i,:lumo,:lumo],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x12 =torch.einsum('ecd,kje->cdejk',int2el[:lumo,i,:lumo,:lumo],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ y1 = -4*x9+2*x10+2*x11-4*x12
+ y2 = +2*x9-4*x10-4*x11+2*x12
+ e = (noe[a]+noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None]-noe[i])*(noe[None,None,:lumo,None,None]+noe[a]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])
+ ee[a,:,i-lumo,:] += 0.5 * (torch.einsum('cdbk,cdejk->bj',int2el[:lumo,:lumo,:lumo,lumo:num_orb],y1/e)+torch.einsum('dcbk,cdejk->bj',int2el[:lumo,:lumo,:lumo,lumo:num_orb],y2/e))
+
+ for b in range(lumo):
+ for i in range(lumo,num_orb):
+ x1 =torch.einsum('kl,jlcd->cdjkl',int2el[i,lumo:num_orb,b,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x2 =torch.einsum('kl,ljcd->cdjkl',int2el[i,lumo:num_orb,b,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x3 =torch.einsum('kl,jlcd->cdjkl',int2el[lumo:num_orb,i,b,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x4 =torch.einsum('kl,ljcd->cdjkl',int2el[lumo:num_orb,i,b,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ y1 = +4*x1-2*x2-2*x3+4*x4
+ y2 = -2*x1+4*x2+4*x3-2*x4
+ e = (noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]+noe[b]-noe[None,None,lumo:num_orb,None,None]-noe[None,None,None,lumo:num_orb,None]-noe[i])*(noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None,None])
+ ee[:,b,i-lumo,:] += 0.5 * (torch.einsum('cdak,cdjkl->aj',int2el[:lumo,:lumo,:lumo,lumo:num_orb],y1/e)+torch.einsum('dcak,cdjkl->aj',int2el[:lumo,:lumo,:lumo,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for i in range(lumo,num_orb):
+ x9 =torch.einsum('kl,jlcd->cdjkl',int2el[i,lumo:num_orb,a,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x10 =torch.einsum('kl,ljcd->cdjkl',int2el[i,lumo:num_orb,a,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x11 =torch.einsum('kl,jlcd->cdjkl',int2el[lumo:num_orb,i,a,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x12 =torch.einsum('kl,ljcd->cdjkl',int2el[lumo:num_orb,i,a,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ y1 = -8*x9+4*x10+4*x11-2*x12
+ y2 = +4*x9-8*x10-2*x11+4*x12
+ e = (noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]+noe[a]-noe[None,None,lumo:num_orb,None,None]-noe[None,None,None,lumo:num_orb,None]-noe[i])*(noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None,None])
+ ee[a,:,i-lumo,:] += 0.5 * (torch.einsum('cdbk,cdjkl->bj',int2el[:lumo,:lumo,:lumo,lumo:num_orb],y1/e)+torch.einsum('dcbk,cdjkl->bj',int2el[:lumo,:lumo,:lumo,lumo:num_orb],y2/e))
+
+ for b in range(lumo):
+ for i in range(lumo,num_orb):
+ x1 =torch.einsum('jl,klcd->cdjkl',int2el[i,lumo:num_orb,b,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x2 =torch.einsum('jl,lkcd->cdjkl',int2el[i,lumo:num_orb,b,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x3 =torch.einsum('jl,klcd->cdjkl',int2el[lumo:num_orb,i,b,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x4 =torch.einsum('jl,lkcd->cdjkl',int2el[lumo:num_orb,i,b,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ y1 = +2*x1-4*x2-4*x3+8*x4
+ y2 = -4*x1+2*x2+8*x3-4*x4
+ e = (noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]+noe[b]-noe[None,None,None,lumo:num_orb,None]-noe[None,None,lumo:num_orb,None,None]-noe[i])*(noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])
+ ee[:,b,i-lumo,:] += -0.25 * (torch.einsum('cdak,cdjkl->aj',int2el[:lumo,:lumo,:lumo,lumo:num_orb],y1/e)+torch.einsum('dcak,cdjkl->aj',int2el[:lumo,:lumo,:lumo,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for i in range(lumo,num_orb):
+ x9 =torch.einsum('jl,klcd->cdjkl',int2el[i,lumo:num_orb,a,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x10 =torch.einsum('jl,lkcd->cdjkl',int2el[i,lumo:num_orb,a,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x11 =torch.einsum('jl,klcd->cdjkl',int2el[lumo:num_orb,i,a,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x12 =torch.einsum('jl,lkcd->cdjkl',int2el[lumo:num_orb,i,a,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ y1 = -4*x9+8*x10+2*x11-4*x12
+ y2 = +8*x9-4*x10-4*x11+2*x12
+ e = (noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]+noe[a]-noe[None,None,None,lumo:num_orb,None]-noe[None,None,lumo:num_orb,None,None]-noe[i])*(noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])
+ ee[a,:,i-lumo,:] += -0.25 * (torch.einsum('cdbk,cdjkl->bj',int2el[:lumo,:lumo,:lumo,lumo:num_orb],y1/e)+torch.einsum('dcbk,cdjkl->bj',int2el[:lumo,:lumo,:lumo,lumo:num_orb],y2/e))
+
+ for b in range(lumo):
+ for i in range(lumo,num_orb):
+ x1 =torch.einsum('kec,jde->cdejk',int2el[lumo:num_orb,:lumo,b,:lumo],int2el[i,lumo:num_orb,:lumo,:lumo])
+ x2 =torch.einsum('kec,jde->cdejk',int2el[lumo:num_orb,:lumo,b,:lumo],int2el[lumo:num_orb,i,:lumo,:lumo])
+ x3 =torch.einsum('ekc,jde->cdejk',int2el[:lumo,lumo:num_orb,b,:lumo],int2el[i,lumo:num_orb,:lumo,:lumo])
+ x4 =torch.einsum('ekc,jde->cdejk',int2el[:lumo,lumo:num_orb,b,:lumo],int2el[lumo:num_orb,i,:lumo,:lumo])
+ y1 = +2*x1-4*x2-4*x3+2*x4
+ y2 = -4*x1+2*x2+8*x3-4*x4
+ e = (noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]+noe[b]-noe[None,None,None,lumo:num_orb,None]-noe[i]-noe[None,None,None,None,lumo:num_orb])*(noe[None,None,:lumo,None,None]+noe[None,:lumo,None,None,None]-noe[None,None,None,lumo:num_orb,None]-noe[i])
+ ee[:,b,i-lumo,:] += 0.5 * (torch.einsum('cdak,cdejk->aj',int2el[:lumo,:lumo,:lumo,lumo:num_orb],y1/e)+torch.einsum('dcak,cdejk->aj',int2el[:lumo,:lumo,:lumo,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for i in range(lumo,num_orb):
+ x9 =torch.einsum('kec,jde->cdejk',int2el[lumo:num_orb,:lumo,a,:lumo],int2el[i,lumo:num_orb,:lumo,:lumo])
+ x10 =torch.einsum('kec,jde->cdejk',int2el[lumo:num_orb,:lumo,a,:lumo],int2el[lumo:num_orb,i,:lumo,:lumo])
+ x11 =torch.einsum('ekc,jde->cdejk',int2el[:lumo,lumo:num_orb,a,:lumo],int2el[i,lumo:num_orb,:lumo,:lumo])
+ x12 =torch.einsum('ekc,jde->cdejk',int2el[:lumo,lumo:num_orb,a,:lumo],int2el[lumo:num_orb,i,:lumo,:lumo])
+ y1 = -4*x9+2*x10+2*x11-4*x12
+ y2 = +2*x9-4*x10-4*x11+8*x12
+ e = (noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]+noe[a]-noe[None,None,None,lumo:num_orb,None]-noe[i]-noe[None,None,None,None,lumo:num_orb])*(noe[None,None,:lumo,None,None]+noe[None,:lumo,None,None,None]-noe[None,None,None,lumo:num_orb,None]-noe[i])
+ ee[a,:,i-lumo,:] += 0.5 * (torch.einsum('cdbk,cdejk->bj',int2el[:lumo,:lumo,:lumo,lumo:num_orb],y1/e)+torch.einsum('dcbk,cdejk->bj',int2el[:lumo,:lumo,:lumo,lumo:num_orb],y2/e))
+
+ for b in range(lumo):
+ for i in range(lumo,num_orb):
+ x1 =torch.einsum('ec,jkde->cdejk',int2el[i,:lumo,b,:lumo],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x2 =torch.einsum('ec,kjde->cdejk',int2el[i,:lumo,b,:lumo],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x3 =torch.einsum('ec,jkde->cdejk',int2el[:lumo,i,b,:lumo],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x4 =torch.einsum('ec,kjde->cdejk',int2el[:lumo,i,b,:lumo],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ y1 = +2*x1-4*x2-4*x3+8*x4
+ y2 = -4*x1+2*x2+2*x3-4*x4
+ e = (noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]+noe[b]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None]-noe[i])*(noe[None,None,:lumo,None,None]+noe[None,:lumo,None,None,None]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])
+ ee[:,b,i-lumo,:] += 1.0 * (torch.einsum('cdak,cdejk->aj',int2el[:lumo,:lumo,:lumo,lumo:num_orb],y1/e)+torch.einsum('dcak,cdejk->aj',int2el[:lumo,:lumo,:lumo,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for i in range(lumo,num_orb):
+ x9 =torch.einsum('ec,jkde->cdejk',int2el[i,:lumo,a,:lumo],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x10 =torch.einsum('ec,kjde->cdejk',int2el[i,:lumo,a,:lumo],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x11 =torch.einsum('ec,jkde->cdejk',int2el[:lumo,i,a,:lumo],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x12 =torch.einsum('ec,kjde->cdejk',int2el[:lumo,i,a,:lumo],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ y1 = -4*x9+8*x10+2*x11-4*x12
+ y2 = +8*x9-4*x10-4*x11+2*x12
+ e = (noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]+noe[a]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None]-noe[i])*(noe[None,None,:lumo,None,None]+noe[None,:lumo,None,None,None]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])
+ ee[a,:,i-lumo,:] += 1.0 * (torch.einsum('cdbk,cdejk->bj',int2el[:lumo,:lumo,:lumo,lumo:num_orb],y1/e)+torch.einsum('dcbk,cdejk->bj',int2el[:lumo,:lumo,:lumo,lumo:num_orb],y2/e))
+
+
+ # Q
+ for a in range(lumo):
+ for b in range(lumo):
+ for i in range(lumo,num_orb):
+ x1 =torch.einsum('kcd,jl->cdjkl',int2el[i,lumo:num_orb,:lumo,:lumo],int2el[lumo:num_orb,lumo:num_orb,a,b])
+ x2 =torch.einsum('kcd,lj->cdjkl',int2el[i,lumo:num_orb,:lumo,:lumo],int2el[lumo:num_orb,lumo:num_orb,a,b])
+ x3 =torch.einsum('kcd,jl->cdjkl',int2el[lumo:num_orb,i,:lumo,:lumo],int2el[lumo:num_orb,lumo:num_orb,a,b])
+ x4 =torch.einsum('kcd,lj->cdjkl',int2el[lumo:num_orb,i,:lumo,:lumo],int2el[lumo:num_orb,lumo:num_orb,a,b])
+ y1 = +2*x1-4*x2-4*x3+8*x4
+ y2 = -4*x1+8*x2+2*x3-4*x4
+ e = (noe[b]+noe[a]+noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None,None]-noe[None,None,None,lumo:num_orb,None]-noe[i])*(noe[b]+noe[a]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None,None])
+ ee[a,b,i-lumo,:] += -0.25 * (torch.einsum('cdkl,cdjkl->j',int2el[:lumo,:lumo,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('dckl,cdjkl->j',int2el[:lumo,:lumo,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for b in range(lumo):
+ for i in range(lumo,num_orb):
+ x9 =torch.einsum('kcd,jl->cdjkl',int2el[i,lumo:num_orb,:lumo,:lumo],int2el[lumo:num_orb,lumo:num_orb,b,a])
+ x10 =torch.einsum('kcd,lj->cdjkl',int2el[i,lumo:num_orb,:lumo,:lumo],int2el[lumo:num_orb,lumo:num_orb,b,a])
+ x11 =torch.einsum('kcd,jl->cdjkl',int2el[lumo:num_orb,i,:lumo,:lumo],int2el[lumo:num_orb,lumo:num_orb,b,a])
+ x12 =torch.einsum('kcd,lj->cdjkl',int2el[lumo:num_orb,i,:lumo,:lumo],int2el[lumo:num_orb,lumo:num_orb,b,a])
+ y1 = -4*x9+2*x10+8*x11-4*x12
+ y2 = +8*x9-4*x10-4*x11+2*x12
+ e = (noe[a]+noe[b]+noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None,None]-noe[None,None,None,lumo:num_orb,None]-noe[i])*(noe[a]+noe[b]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None,None])
+ ee[a,b,i-lumo,:] += -0.25 * (torch.einsum('cdkl,cdjkl->j',int2el[:lumo,:lumo,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('dckl,cdjkl->j',int2el[:lumo,:lumo,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for b in range(lumo):
+ for i in range(lumo,num_orb):
+ x1 =torch.einsum('jcd,kl->cdjkl',int2el[i,lumo:num_orb,:lumo,:lumo],int2el[lumo:num_orb,lumo:num_orb,a,b])
+ x2 =torch.einsum('jcd,lk->cdjkl',int2el[i,lumo:num_orb,:lumo,:lumo],int2el[lumo:num_orb,lumo:num_orb,a,b])
+ x3 =torch.einsum('jcd,kl->cdjkl',int2el[lumo:num_orb,i,:lumo,:lumo],int2el[lumo:num_orb,lumo:num_orb,a,b])
+ x4 =torch.einsum('jcd,lk->cdjkl',int2el[lumo:num_orb,i,:lumo,:lumo],int2el[lumo:num_orb,lumo:num_orb,a,b])
+ y1 = +4*x1-2*x2-2*x3+4*x4
+ y2 = -2*x1+4*x2+4*x3-2*x4
+ e = (noe[b]+noe[a]+noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None]-noe[None,None,lumo:num_orb,None,None]-noe[i])*(noe[b]+noe[a]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])
+ ee[a,b,i-lumo,:] += 0.0625 * (torch.einsum('cdkl,cdjkl->j',int2el[:lumo,:lumo,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('dckl,cdjkl->j',int2el[:lumo,:lumo,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for b in range(lumo):
+ for i in range(lumo,num_orb):
+ x9 =torch.einsum('jcd,kl->cdjkl',int2el[i,lumo:num_orb,:lumo,:lumo],int2el[lumo:num_orb,lumo:num_orb,b,a])
+ x10 =torch.einsum('jcd,lk->cdjkl',int2el[i,lumo:num_orb,:lumo,:lumo],int2el[lumo:num_orb,lumo:num_orb,b,a])
+ x11 =torch.einsum('jcd,kl->cdjkl',int2el[lumo:num_orb,i,:lumo,:lumo],int2el[lumo:num_orb,lumo:num_orb,b,a])
+ x12 =torch.einsum('jcd,lk->cdjkl',int2el[lumo:num_orb,i,:lumo,:lumo],int2el[lumo:num_orb,lumo:num_orb,b,a])
+ y1 = -2*x9+4*x10+4*x11-2*x12
+ y2 = +4*x9-2*x10-2*x11+4*x12
+ e = (noe[a]+noe[b]+noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None]-noe[None,None,lumo:num_orb,None,None]-noe[i])*(noe[a]+noe[b]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])
+ ee[a,b,i-lumo,:] += 0.0625 * (torch.einsum('cdkl,cdjkl->j',int2el[:lumo,:lumo,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('dckl,cdjkl->j',int2el[:lumo,:lumo,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for b in range(lumo):
+ for i in range(lumo,num_orb):
+ x1 =torch.einsum('klc,jd->cdjkl',int2el[lumo:num_orb,lumo:num_orb,a,:lumo],int2el[i,lumo:num_orb,b,:lumo])
+ x2 =torch.einsum('klc,jd->cdjkl',int2el[lumo:num_orb,lumo:num_orb,a,:lumo],int2el[lumo:num_orb,i,b,:lumo])
+ x3 =torch.einsum('lkc,jd->cdjkl',int2el[lumo:num_orb,lumo:num_orb,a,:lumo],int2el[i,lumo:num_orb,b,:lumo])
+ x4 =torch.einsum('lkc,jd->cdjkl',int2el[lumo:num_orb,lumo:num_orb,a,:lumo],int2el[lumo:num_orb,i,b,:lumo])
+ y1 = +2*x1-4*x2-4*x3+8*x4
+ y2 = -4*x1+8*x2+2*x3-4*x4
+ e = (noe[None,:lumo,None,None,None]+noe[b]+noe[:lumo,None,None,None,None]+noe[a]-noe[None,None,lumo:num_orb,None,None]-noe[i]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])*(noe[None,:lumo,None,None,None]+noe[b]-noe[None,None,lumo:num_orb,None,None]-noe[i])
+ ee[a,b,i-lumo,:] += -0.25 * (torch.einsum('cdkl,cdjkl->j',int2el[:lumo,:lumo,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('dckl,cdjkl->j',int2el[:lumo,:lumo,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for b in range(lumo):
+ for i in range(lumo,num_orb):
+ x9 =torch.einsum('klc,jd->cdjkl',int2el[lumo:num_orb,lumo:num_orb,b,:lumo],int2el[i,lumo:num_orb,a,:lumo])
+ x10 =torch.einsum('klc,jd->cdjkl',int2el[lumo:num_orb,lumo:num_orb,b,:lumo],int2el[lumo:num_orb,i,a,:lumo])
+ x11 =torch.einsum('lkc,jd->cdjkl',int2el[lumo:num_orb,lumo:num_orb,b,:lumo],int2el[i,lumo:num_orb,a,:lumo])
+ x12 =torch.einsum('lkc,jd->cdjkl',int2el[lumo:num_orb,lumo:num_orb,b,:lumo],int2el[lumo:num_orb,i,a,:lumo])
+ y1 = -4*x9+2*x10+8*x11-4*x12
+ y2 = +8*x9-4*x10-4*x11+2*x12
+ e = (noe[None,:lumo,None,None,None]+noe[a]+noe[:lumo,None,None,None,None]+noe[b]-noe[None,None,lumo:num_orb,None,None]-noe[i]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])*(noe[None,:lumo,None,None,None]+noe[a]-noe[None,None,lumo:num_orb,None,None]-noe[i])
+ ee[a,b,i-lumo,:] += -0.25 * (torch.einsum('cdkl,cdjkl->j',int2el[:lumo,:lumo,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('dckl,cdjkl->j',int2el[:lumo,:lumo,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for b in range(lumo):
+ for i in range(lumo,num_orb):
+ x1 =torch.einsum('kc,jld->cdjkl',int2el[i,lumo:num_orb,a,:lumo],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x2 =torch.einsum('kc,ljd->cdjkl',int2el[i,lumo:num_orb,a,:lumo],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x3 =torch.einsum('kc,jld->cdjkl',int2el[lumo:num_orb,i,a,:lumo],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x4 =torch.einsum('kc,ljd->cdjkl',int2el[lumo:num_orb,i,a,:lumo],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ y1 = +16*x1-8*x2-8*x3+4*x4
+ y2 = -8*x1+4*x2+4*x3-2*x4
+ e = (noe[None,:lumo,None,None,None]+noe[b]+noe[:lumo,None,None,None,None]+noe[a]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None,None]-noe[None,None,None,lumo:num_orb,None]-noe[i])*(noe[None,:lumo,None,None,None]+noe[b]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None,None])
+ ee[a,b,i-lumo,:] += 1.0 * (torch.einsum('cdkl,cdjkl->j',int2el[:lumo,:lumo,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('dckl,cdjkl->j',int2el[:lumo,:lumo,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for b in range(lumo):
+ for i in range(lumo,num_orb):
+ x9 =torch.einsum('kc,jld->cdjkl',int2el[i,lumo:num_orb,b,:lumo],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x10 =torch.einsum('kc,ljd->cdjkl',int2el[i,lumo:num_orb,b,:lumo],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x11 =torch.einsum('kc,jld->cdjkl',int2el[lumo:num_orb,i,b,:lumo],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x12 =torch.einsum('kc,ljd->cdjkl',int2el[lumo:num_orb,i,b,:lumo],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ y1 = -8*x9+4*x10+4*x11-2*x12
+ y2 = +4*x9-2*x10-2*x11+4*x12
+ e = (noe[None,:lumo,None,None,None]+noe[a]+noe[:lumo,None,None,None,None]+noe[b]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None,None]-noe[None,None,None,lumo:num_orb,None]-noe[i])*(noe[None,:lumo,None,None,None]+noe[a]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None,None])
+ ee[a,b,i-lumo,:] += 1.0 * (torch.einsum('cdkl,cdjkl->j',int2el[:lumo,:lumo,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('dckl,cdjkl->j',int2el[:lumo,:lumo,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for b in range(lumo):
+ for i in range(lumo,num_orb):
+ x1 =torch.einsum('jc,kld->cdjkl',int2el[i,lumo:num_orb,a,:lumo],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x2 =torch.einsum('jc,lkd->cdjkl',int2el[i,lumo:num_orb,a,:lumo],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x3 =torch.einsum('jc,kld->cdjkl',int2el[lumo:num_orb,i,a,:lumo],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x4 =torch.einsum('jc,lkd->cdjkl',int2el[lumo:num_orb,i,a,:lumo],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ y1 = +8*x1-4*x2-4*x3+2*x4
+ y2 = -4*x1+8*x2+2*x3-4*x4
+ e = (noe[None,:lumo,None,None,None]+noe[b]+noe[:lumo,None,None,None,None]+noe[a]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None]-noe[None,None,lumo:num_orb,None,None]-noe[i])*(noe[None,:lumo,None,None,None]+noe[b]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])
+ ee[a,b,i-lumo,:] += -0.25 * (torch.einsum('cdkl,cdjkl->j',int2el[:lumo,:lumo,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('dckl,cdjkl->j',int2el[:lumo,:lumo,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for b in range(lumo):
+ for i in range(lumo,num_orb):
+ x9 =torch.einsum('jc,kld->cdjkl',int2el[i,lumo:num_orb,b,:lumo],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x10 =torch.einsum('jc,lkd->cdjkl',int2el[i,lumo:num_orb,b,:lumo],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x11 =torch.einsum('jc,kld->cdjkl',int2el[lumo:num_orb,i,b,:lumo],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x12 =torch.einsum('jc,lkd->cdjkl',int2el[lumo:num_orb,i,b,:lumo],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ y1 = -4*x9+2*x10+8*x11-4*x12
+ y2 = +2*x9-4*x10-4*x11+8*x12
+ e = (noe[None,:lumo,None,None,None]+noe[a]+noe[:lumo,None,None,None,None]+noe[b]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None]-noe[None,None,lumo:num_orb,None,None]-noe[i])*(noe[None,:lumo,None,None,None]+noe[a]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])
+ ee[a,b,i-lumo,:] += -0.25 * (torch.einsum('cdkl,cdjkl->j',int2el[:lumo,:lumo,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('dckl,cdjkl->j',int2el[:lumo,:lumo,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for b in range(lumo):
+ for i in range(lumo,num_orb):
+ x1 =torch.einsum('kl,jcd->cdjkl',int2el[lumo:num_orb,lumo:num_orb,a,b],int2el[i,lumo:num_orb,:lumo,:lumo])
+ x2 =torch.einsum('kl,jcd->cdjkl',int2el[lumo:num_orb,lumo:num_orb,a,b],int2el[lumo:num_orb,i,:lumo,:lumo])
+ x3 =torch.einsum('lk,jcd->cdjkl',int2el[lumo:num_orb,lumo:num_orb,a,b],int2el[i,lumo:num_orb,:lumo,:lumo])
+ x4 =torch.einsum('lk,jcd->cdjkl',int2el[lumo:num_orb,lumo:num_orb,a,b],int2el[lumo:num_orb,i,:lumo,:lumo])
+ y1 = +4*x1-2*x2-2*x3+4*x4
+ y2 = -2*x1+4*x2+4*x3-2*x4
+ e = (noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]+noe[b]+noe[a]-noe[None,None,lumo:num_orb,None,None]-noe[i]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])*(noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]-noe[None,None,lumo:num_orb,None,None]-noe[i])
+ ee[a,b,i-lumo,:] += 0.0625 * (torch.einsum('cdkl,cdjkl->j',int2el[:lumo,:lumo,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('dckl,cdjkl->j',int2el[:lumo,:lumo,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for b in range(lumo):
+ for i in range(lumo,num_orb):
+ x9 =torch.einsum('kl,jcd->cdjkl',int2el[lumo:num_orb,lumo:num_orb,b,a],int2el[i,lumo:num_orb,:lumo,:lumo])
+ x10 =torch.einsum('kl,jcd->cdjkl',int2el[lumo:num_orb,lumo:num_orb,b,a],int2el[lumo:num_orb,i,:lumo,:lumo])
+ x11 =torch.einsum('lk,jcd->cdjkl',int2el[lumo:num_orb,lumo:num_orb,b,a],int2el[i,lumo:num_orb,:lumo,:lumo])
+ x12 =torch.einsum('lk,jcd->cdjkl',int2el[lumo:num_orb,lumo:num_orb,b,a],int2el[lumo:num_orb,i,:lumo,:lumo])
+ y1 = -2*x9+4*x10+4*x11-2*x12
+ y2 = +4*x9-2*x10-2*x11+4*x12
+ e = (noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]+noe[a]+noe[b]-noe[None,None,lumo:num_orb,None,None]-noe[i]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])*(noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]-noe[None,None,lumo:num_orb,None,None]-noe[i])
+ ee[a,b,i-lumo,:] += 0.0625 * (torch.einsum('cdkl,cdjkl->j',int2el[:lumo,:lumo,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('dckl,cdjkl->j',int2el[:lumo,:lumo,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for b in range(lumo):
+ for i in range(lumo,num_orb):
+ x1 =torch.einsum('k,jlcd->cdjkl',int2el[i,lumo:num_orb,a,b],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x2 =torch.einsum('k,ljcd->cdjkl',int2el[i,lumo:num_orb,a,b],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x3 =torch.einsum('k,jlcd->cdjkl',int2el[lumo:num_orb,i,a,b],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x4 =torch.einsum('k,ljcd->cdjkl',int2el[lumo:num_orb,i,a,b],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ y1 = +8*x1-4*x2-4*x3+2*x4
+ y2 = -4*x1+8*x2+2*x3-4*x4
+ e = (noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]+noe[b]+noe[a]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None,None]-noe[None,None,None,lumo:num_orb,None]-noe[i])*(noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None,None])
+ ee[a,b,i-lumo,:] += -0.25 * (torch.einsum('cdkl,cdjkl->j',int2el[:lumo,:lumo,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('dckl,cdjkl->j',int2el[:lumo,:lumo,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for b in range(lumo):
+ for i in range(lumo,num_orb):
+ x9 =torch.einsum('k,jlcd->cdjkl',int2el[i,lumo:num_orb,b,a],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x10 =torch.einsum('k,ljcd->cdjkl',int2el[i,lumo:num_orb,b,a],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x11 =torch.einsum('k,jlcd->cdjkl',int2el[lumo:num_orb,i,b,a],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x12 =torch.einsum('k,ljcd->cdjkl',int2el[lumo:num_orb,i,b,a],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ y1 = -4*x9+2*x10+8*x11-4*x12
+ y2 = +2*x9-4*x10-4*x11+8*x12
+ e = (noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]+noe[a]+noe[b]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None,None]-noe[None,None,None,lumo:num_orb,None]-noe[i])*(noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None,None])
+ ee[a,b,i-lumo,:] += -0.25 * (torch.einsum('cdkl,cdjkl->j',int2el[:lumo,:lumo,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('dckl,cdjkl->j',int2el[:lumo,:lumo,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for i in range(lumo,num_orb):
+ for j in range(lumo,num_orb):
+ for a in range(lumo):
+ for b in range(lumo):
+ e1 = e1 + ee[a,b,i-lumo,j-lumo]*int2el[a,b,i,j]/(noe[a]+noe[b]-noe[i]-noe[j])
+
+ #amp = ee/(noe[a,None,None,None]+noe[None,b,None,None]-noe[None,None,i,None]-noe[None,None,None,j])
+ amp = ee/(noe[:lumo,None,None,None]+noe[None,:lumo,None,None]-noe[None,None,lumo:num_orb,None]-noe[None,None,None,lumo:num_orb])
+
+ return e1.numpy(), amp.numpy()
+
+
+def main():
+ fwfn = sys.argv[1]
+ ffci = sys.argv[2]
+
+ # load orbital information
+ with h5py.File(fwfn, 'r') as hf:
+ typ_orb, num_orb, num_prt, num_nuc = hf['BASIC'][:]
+ noon = hf['NOON'][:]
+ noe = hf['NOE'][:]
+
+ # load 2-ele terms
+ int2el = np.load(ffci)
+
+ # check lumo
+ lumo = int(round(np.sum(noon)/2))
+ if lumo == num_orb:
+ print("Fully occupied, no need for MP4")
+ if num_orb > len(int2el):
+ print("FCIDUMP only has " + str(len(int2el)) + " orbitals, while WFN gives " + str(num_orb) + " orbitals, use FCIDUMP instead")
+ num_orb = len(int2el)
+
+ # calculate MP4 energy
+ t1 = time.time()
+ torch.set_num_threads(8)
+ device = torch.device("cpu")
+ int2el =torch.tensor(int2el, device=device).float()
+ noe =torch.tensor(noe, device=device).float()
+
+ emp4, amp = calcu_mp4(num_orb, lumo, noe, int2el, device)
+ #print(time.time()-t1)
+ #print(emp4)
+
+ np.save('mp4_amp.npy', amp)
+
+if __name__ == "__main__":
+ main()
diff --git a/codes/eneden/int2el_mp4-pytorch.gpu-j.mat.py b/codes/eneden/int2el_mp4-pytorch.gpu-j.mat.py
new file mode 100644
index 0000000..fc06f13
--- /dev/null
+++ b/codes/eneden/int2el_mp4-pytorch.gpu-j.mat.py
@@ -0,0 +1,915 @@
+import numpy as np
+import sys
+import os
+import re
+import h5py
+#from numba import njit, prange
+import time
+import torch
+
+#@njit(fastmath=True)
+def calcu_mp4(num_orb, lumo, noe, int2el, device):
+
+ e1 = 0
+ ee = torch.zeros((lumo, lumo, num_orb-lumo, num_orb-lumo), device=device)
+
+ # S
+ for b in range(lumo):
+ x1 =torch.einsum('kclm,lmc->cklm',int2el[lumo:num_orb,:lumo,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x2 =torch.einsum('kclm,mlc->cklm',int2el[lumo:num_orb,:lumo,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x3 =torch.einsum('cklm,lmc->cklm',int2el[:lumo,lumo:num_orb,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x4 =torch.einsum('cklm,mlc->cklm',int2el[:lumo,lumo:num_orb,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ y1 = +8*x1-4*x2-4*x3+8*x4
+ y2 = -4*x1+2*x2+2*x3-4*x4
+ e = (noe[b]-noe[None,lumo:num_orb,None,None])*(noe[b]+noe[:lumo,None,None,None]-noe[None,None,lumo:num_orb,None]-noe[None,None,None,lumo:num_orb])
+ ee[:,b,:,:] += 0.25 * (torch.einsum('ijak,cklm->aij',int2el[lumo:num_orb,lumo:num_orb,:lumo,lumo:num_orb],y1/e)+torch.einsum('jiak,cklm->aij',int2el[lumo:num_orb,lumo:num_orb,:lumo,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ x1 =torch.einsum('kclm,lmc->cklm',int2el[lumo:num_orb,:lumo,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x2 =torch.einsum('kclm,mlc->cklm',int2el[lumo:num_orb,:lumo,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x3 =torch.einsum('cklm,lmc->cklm',int2el[:lumo,lumo:num_orb,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x4 =torch.einsum('cklm,mlc->cklm',int2el[:lumo,lumo:num_orb,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ y1 = -4*x1+2*x2+2*x3-4*x4
+ y2 = +8*x1-4*x2-4*x3+8*x4
+ e = (noe[a]-noe[None,lumo:num_orb,None,None])*(noe[a]+noe[:lumo,None,None,None]-noe[None,None,lumo:num_orb,None]-noe[None,None,None,lumo:num_orb])
+ ee[a,:,:,:] += 0.25 * (torch.einsum('ijbk,cklm->bij',int2el[lumo:num_orb,lumo:num_orb,:lumo,lumo:num_orb],y1/e)+torch.einsum('jibk,cklm->bij',int2el[lumo:num_orb,lumo:num_orb,:lumo,lumo:num_orb],y2/e))
+
+ for b in range(lumo):
+ x1 =torch.einsum('cdl,klcd->cdkl',int2el[:lumo,:lumo,b,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x2 =torch.einsum('cdl,lkcd->cdkl',int2el[:lumo,:lumo,b,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x3 =torch.einsum('dcl,klcd->cdkl',int2el[:lumo,:lumo,b,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x4 =torch.einsum('dcl,lkcd->cdkl',int2el[:lumo,:lumo,b,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ y1 = +8*x1-4*x2-4*x3+8*x4
+ y2 = -4*x1+2*x2+2*x3-4*x4
+ e = (noe[b]-noe[None,None,lumo:num_orb,None])*(noe[:lumo,None,None,None]+noe[None,:lumo,None,None]-noe[None,None,lumo:num_orb,None]-noe[None,None,None,lumo:num_orb])
+ ee[:,b,:,:] += -0.25 * (torch.einsum('ijak,cdkl->aij',int2el[lumo:num_orb,lumo:num_orb,:lumo,lumo:num_orb],y1/e)+torch.einsum('jiak,cdkl->aij',int2el[lumo:num_orb,lumo:num_orb,:lumo,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ x1 =torch.einsum('cdl,klcd->cdkl',int2el[:lumo,:lumo,a,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x2 =torch.einsum('cdl,lkcd->cdkl',int2el[:lumo,:lumo,a,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x3 =torch.einsum('dcl,klcd->cdkl',int2el[:lumo,:lumo,a,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x4 =torch.einsum('dcl,lkcd->cdkl',int2el[:lumo,:lumo,a,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ y1 = -4*x1+2*x2+2*x3-4*x4
+ y2 = +8*x1-4*x2-4*x3+8*x4
+ e = (noe[a]-noe[None,None,lumo:num_orb,None])*(noe[:lumo,None,None,None]+noe[None,:lumo,None,None]-noe[None,None,lumo:num_orb,None]-noe[None,None,None,lumo:num_orb])
+ ee[a,:,:,:] += -0.25 * (torch.einsum('ijbk,cdkl->bij',int2el[lumo:num_orb,lumo:num_orb,:lumo,lumo:num_orb],y1/e)+torch.einsum('jibk,cdkl->bij',int2el[lumo:num_orb,lumo:num_orb,:lumo,lumo:num_orb],y2/e))
+
+ for j in range(lumo,num_orb):
+ x1 =torch.einsum('dkl,klcd->cdkl',int2el[j,:lumo,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x2 =torch.einsum('dkl,lkcd->cdkl',int2el[j,:lumo,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x3 =torch.einsum('dkl,klcd->cdkl',int2el[:lumo,j,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x4 =torch.einsum('dkl,lkcd->cdkl',int2el[:lumo,j,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ y1 = +8*x1-4*x2-4*x3+8*x4
+ y2 = -4*x1+2*x2+2*x3-4*x4
+ e = (noe[:lumo,None,None,None]-noe[j])*(noe[:lumo,None,None,None]+noe[None,:lumo,None,None]-noe[None,None,lumo:num_orb,None]-noe[None,None,None,lumo:num_orb])
+ ee[:,:,:,j-lumo] += -0.25 * (torch.einsum('icab,cdkl->abi',int2el[lumo:num_orb,:lumo,:lumo,:lumo],y1/e)+torch.einsum('ciab,cdkl->abi',int2el[:lumo,lumo:num_orb,:lumo,:lumo],y2/e))
+
+ for j in range(lumo,num_orb):
+ x1 =torch.einsum('dkl,klcd->cdkl',int2el[j,:lumo,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x2 =torch.einsum('dkl,lkcd->cdkl',int2el[j,:lumo,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x3 =torch.einsum('dkl,klcd->cdkl',int2el[:lumo,j,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x4 =torch.einsum('dkl,lkcd->cdkl',int2el[:lumo,j,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ y1 = -4*x1+2*x2+2*x3-4*x4
+ y2 = +8*x1-4*x2-4*x3+8*x4
+ e = (noe[:lumo,None,None,None]-noe[j])*(noe[:lumo,None,None,None]+noe[None,:lumo,None,None]-noe[None,None,lumo:num_orb,None]-noe[None,None,None,lumo:num_orb])
+ ee[:,:,:,j-lumo] += -0.25 * (torch.einsum('icba,cdkl->abi',int2el[lumo:num_orb,:lumo,:lumo,:lumo],y1/e)+torch.einsum('ciba,cdkl->abi',int2el[:lumo,lumo:num_orb,:lumo,:lumo],y2/e))
+
+ for j in range(lumo,num_orb):
+ x1 =torch.einsum('deck,kde->cdek',int2el[:lumo,:lumo,:lumo,lumo:num_orb],int2el[j,lumo:num_orb,:lumo,:lumo])
+ x2 =torch.einsum('deck,kde->cdek',int2el[:lumo,:lumo,:lumo,lumo:num_orb],int2el[lumo:num_orb,j,:lumo,:lumo])
+ x3 =torch.einsum('edck,kde->cdek',int2el[:lumo,:lumo,:lumo,lumo:num_orb],int2el[j,lumo:num_orb,:lumo,:lumo])
+ x4 =torch.einsum('edck,kde->cdek',int2el[:lumo,:lumo,:lumo,lumo:num_orb],int2el[lumo:num_orb,j,:lumo,:lumo])
+ y1 = +8*x1-4*x2-4*x3+8*x4
+ y2 = -4*x1+2*x2+2*x3-4*x4
+ e = (noe[:lumo,None,None,None]-noe[j])*(noe[None,:lumo,None,None]+noe[None,None,:lumo,None]-noe[j]-noe[None,None,None,lumo:num_orb])
+ ee[:,:,:,j-lumo] += 0.25 * (torch.einsum('icab,cdek->abi',int2el[lumo:num_orb,:lumo,:lumo,:lumo],y1/e)+torch.einsum('ciab,cdek->abi',int2el[:lumo,lumo:num_orb,:lumo,:lumo],y2/e))
+
+ for j in range(lumo,num_orb):
+ x1 =torch.einsum('deck,kde->cdek',int2el[:lumo,:lumo,:lumo,lumo:num_orb],int2el[j,lumo:num_orb,:lumo,:lumo])
+ x2 =torch.einsum('deck,kde->cdek',int2el[:lumo,:lumo,:lumo,lumo:num_orb],int2el[lumo:num_orb,j,:lumo,:lumo])
+ x3 =torch.einsum('edck,kde->cdek',int2el[:lumo,:lumo,:lumo,lumo:num_orb],int2el[j,lumo:num_orb,:lumo,:lumo])
+ x4 =torch.einsum('edck,kde->cdek',int2el[:lumo,:lumo,:lumo,lumo:num_orb],int2el[lumo:num_orb,j,:lumo,:lumo])
+ y1 = -4*x1+2*x2+2*x3-4*x4
+ y2 = +8*x1-4*x2-4*x3+8*x4
+ e = (noe[:lumo,None,None,None]-noe[j])*(noe[None,:lumo,None,None]+noe[None,None,:lumo,None]-noe[j]-noe[None,None,None,lumo:num_orb])
+ ee[:,:,:,j-lumo] += 0.25 * (torch.einsum('icba,cdek->abi',int2el[lumo:num_orb,:lumo,:lumo,:lumo],y1/e)+torch.einsum('ciba,cdek->abi',int2el[:lumo,lumo:num_orb,:lumo,:lumo],y2/e))
+
+ # D
+ for a in range(lumo):
+ for b in range(lumo):
+ x1 =torch.einsum('klmn,mn->klmn',int2el[lumo:num_orb,lumo:num_orb,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,b])
+ x2 =torch.einsum('klmn,nm->klmn',int2el[lumo:num_orb,lumo:num_orb,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,b])
+ x3 =torch.einsum('lkmn,mn->klmn',int2el[lumo:num_orb,lumo:num_orb,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,b])
+ x4 =torch.einsum('lkmn,nm->klmn',int2el[lumo:num_orb,lumo:num_orb,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,b])
+ y1 = +4*x1-2*x2-2*x3+4*x4
+ y2 = -2*x1+4*x2+4*x3-2*x4
+ e = (noe[b]+noe[a]-noe[None,lumo:num_orb,None,None]-noe[lumo:num_orb,None,None,None])*(noe[b]+noe[a]-noe[None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None])
+ ee[a,b,:,:] += 0.0625 * (torch.einsum('ijkl,klmn->ij',int2el[lumo:num_orb,lumo:num_orb,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('jikl,klmn->ij',int2el[lumo:num_orb,lumo:num_orb,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for b in range(lumo):
+ x1 =torch.einsum('klmn,mn->klmn',int2el[lumo:num_orb,lumo:num_orb,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,a])
+ x2 =torch.einsum('klmn,nm->klmn',int2el[lumo:num_orb,lumo:num_orb,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,a])
+ x3 =torch.einsum('lkmn,mn->klmn',int2el[lumo:num_orb,lumo:num_orb,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,a])
+ x4 =torch.einsum('lkmn,nm->klmn',int2el[lumo:num_orb,lumo:num_orb,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,a])
+ y1 = -2*x1+4*x2+4*x3-2*x4
+ y2 = +4*x1-2*x2-2*x3+4*x4
+ e = (noe[a]+noe[b]-noe[None,lumo:num_orb,None,None]-noe[lumo:num_orb,None,None,None])*(noe[a]+noe[b]-noe[None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None])
+ ee[a,b,:,:] += 0.0625 * (torch.einsum('ijkl,klmn->ij',int2el[lumo:num_orb,lumo:num_orb,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('jikl,klmn->ij',int2el[lumo:num_orb,lumo:num_orb,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for b in range(lumo):
+ x1 =torch.einsum('kcm,lmc->cklm',int2el[lumo:num_orb,:lumo,a,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x2 =torch.einsum('kcm,mlc->cklm',int2el[lumo:num_orb,:lumo,a,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x3 =torch.einsum('ckm,lmc->cklm',int2el[:lumo,lumo:num_orb,a,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x4 =torch.einsum('ckm,mlc->cklm',int2el[:lumo,lumo:num_orb,a,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ y1 = +8*x1-4*x2-4*x3+2*x4
+ y2 = -4*x1+2*x2+2*x3-4*x4
+ e = (noe[b]+noe[a]-noe[None,None,lumo:num_orb,None]-noe[None,lumo:num_orb,None,None])*(noe[:lumo,None,None,None]+noe[b]-noe[None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None])
+ ee[a,b,:,:] += 0.5 * (torch.einsum('ijkl,cklm->ij',int2el[lumo:num_orb,lumo:num_orb,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('jikl,cklm->ij',int2el[lumo:num_orb,lumo:num_orb,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for b in range(lumo):
+ x1 =torch.einsum('kcm,lmc->cklm',int2el[lumo:num_orb,:lumo,b,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x2 =torch.einsum('kcm,mlc->cklm',int2el[lumo:num_orb,:lumo,b,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x3 =torch.einsum('ckm,lmc->cklm',int2el[:lumo,lumo:num_orb,b,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x4 =torch.einsum('ckm,mlc->cklm',int2el[:lumo,lumo:num_orb,b,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ y1 = -4*x1+2*x2+2*x3-4*x4
+ y2 = +8*x1-4*x2-4*x3+2*x4
+ e = (noe[a]+noe[b]-noe[None,None,lumo:num_orb,None]-noe[None,lumo:num_orb,None,None])*(noe[:lumo,None,None,None]+noe[a]-noe[None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None])
+ ee[a,b,:,:] += 0.5 * (torch.einsum('ijkl,cklm->ij',int2el[lumo:num_orb,lumo:num_orb,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('jikl,cklm->ij',int2el[lumo:num_orb,lumo:num_orb,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for b in range(lumo):
+ x1 =torch.einsum('cd,klcd->cdkl',int2el[:lumo,:lumo,a,b],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x2 =torch.einsum('cd,lkcd->cdkl',int2el[:lumo,:lumo,a,b],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x3 =torch.einsum('dc,klcd->cdkl',int2el[:lumo,:lumo,a,b],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x4 =torch.einsum('dc,lkcd->cdkl',int2el[:lumo,:lumo,a,b],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ y1 = +4*x1-2*x2-2*x3+4*x4
+ y2 = -2*x1+4*x2+4*x3-2*x4
+ e = (noe[b]+noe[a]-noe[None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None])*(noe[None,:lumo,None,None]+noe[:lumo,None,None,None]-noe[None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None])
+ ee[a,b,:,:] += 0.0625 * (torch.einsum('ijkl,cdkl->ij',int2el[lumo:num_orb,lumo:num_orb,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('jikl,cdkl->ij',int2el[lumo:num_orb,lumo:num_orb,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for b in range(lumo):
+ x1 =torch.einsum('cd,klcd->cdkl',int2el[:lumo,:lumo,b,a],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x2 =torch.einsum('cd,lkcd->cdkl',int2el[:lumo,:lumo,b,a],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x3 =torch.einsum('dc,klcd->cdkl',int2el[:lumo,:lumo,b,a],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x4 =torch.einsum('dc,lkcd->cdkl',int2el[:lumo,:lumo,b,a],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ y1 = -2*x1+4*x2+4*x3-2*x4
+ y2 = +4*x1-2*x2-2*x3+4*x4
+ e = (noe[a]+noe[b]-noe[None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None])*(noe[None,:lumo,None,None]+noe[:lumo,None,None,None]-noe[None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None])
+ ee[a,b,:,:] += 0.0625 * (torch.einsum('ijkl,cdkl->ij',int2el[lumo:num_orb,lumo:num_orb,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('jikl,cdkl->ij',int2el[lumo:num_orb,lumo:num_orb,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for b in range(lumo):
+ x1 =torch.einsum('jklm,lmc->cjklm',int2el[lumo:num_orb,lumo:num_orb,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x2 =torch.einsum('jklm,mlc->cjklm',int2el[lumo:num_orb,lumo:num_orb,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x3 =torch.einsum('kjlm,lmc->cjklm',int2el[lumo:num_orb,lumo:num_orb,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x4 =torch.einsum('kjlm,mlc->cjklm',int2el[lumo:num_orb,lumo:num_orb,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ y1 = +8*x1-4*x2-4*x3+8*x4
+ y2 = -4*x1+2*x2+2*x3-4*x4
+ e = (noe[:lumo,None,None,None,None]+noe[b]-noe[None,None,lumo:num_orb,None,None]-noe[None,lumo:num_orb,None,None,None])*(noe[:lumo,None,None,None,None]+noe[b]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])
+ ee[:,b,:,:] += 0.5 * (torch.einsum('icak,cjklm->aij',int2el[lumo:num_orb,:lumo,:lumo,lumo:num_orb],y1/e)+torch.einsum('ciak,cjklm->aij',int2el[:lumo,lumo:num_orb,:lumo,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ x1 =torch.einsum('jklm,lmc->cjklm',int2el[lumo:num_orb,lumo:num_orb,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x2 =torch.einsum('jklm,mlc->cjklm',int2el[lumo:num_orb,lumo:num_orb,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x3 =torch.einsum('kjlm,lmc->cjklm',int2el[lumo:num_orb,lumo:num_orb,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x4 =torch.einsum('kjlm,mlc->cjklm',int2el[lumo:num_orb,lumo:num_orb,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ y1 = -4*x1+2*x2+2*x3-4*x4
+ y2 = +2*x1-4*x2-4*x3+2*x4
+ e = (noe[:lumo,None,None,None,None]+noe[a]-noe[None,None,lumo:num_orb,None,None]-noe[None,lumo:num_orb,None,None,None])*(noe[:lumo,None,None,None,None]+noe[a]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])
+ ee[a,:,:,:] += 0.5 * (torch.einsum('icbk,cjklm->bij',int2el[lumo:num_orb,:lumo,:lumo,lumo:num_orb],y1/e)+torch.einsum('cibk,cjklm->bij',int2el[:lumo,lumo:num_orb,:lumo,lumo:num_orb],y2/e))
+
+ for b in range(lumo):
+ x1 =torch.einsum('kdcl,jld->cdjkl',int2el[lumo:num_orb,:lumo,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x2 =torch.einsum('kdcl,ljd->cdjkl',int2el[lumo:num_orb,:lumo,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x3 =torch.einsum('dkcl,jld->cdjkl',int2el[:lumo,lumo:num_orb,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x4 =torch.einsum('dkcl,ljd->cdjkl',int2el[:lumo,lumo:num_orb,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ y1 = +16*x1-8*x2-8*x3+4*x4
+ y2 = -8*x1+4*x2+4*x3-2*x4
+ e = (noe[b]+noe[:lumo,None,None,None,None]-noe[None,None,lumo:num_orb,None,None]-noe[None,None,None,lumo:num_orb,None])*(noe[None,:lumo,None,None,None]+noe[b]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None,None])
+ ee[:,b,:,:] += 1.0 * (torch.einsum('icak,cdjkl->aij',int2el[lumo:num_orb,:lumo,:lumo,lumo:num_orb],y1/e)+torch.einsum('ciak,cdjkl->aij',int2el[:lumo,lumo:num_orb,:lumo,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ x1 =torch.einsum('kdcl,jld->cdjkl',int2el[lumo:num_orb,:lumo,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x2 =torch.einsum('kdcl,ljd->cdjkl',int2el[lumo:num_orb,:lumo,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x3 =torch.einsum('dkcl,jld->cdjkl',int2el[:lumo,lumo:num_orb,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x4 =torch.einsum('dkcl,ljd->cdjkl',int2el[:lumo,lumo:num_orb,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ y1 = -8*x1+4*x2+4*x3-2*x4
+ y2 = +4*x1-2*x2-2*x3+4*x4
+ e = (noe[a]+noe[:lumo,None,None,None,None]-noe[None,None,lumo:num_orb,None,None]-noe[None,None,None,lumo:num_orb,None])*(noe[None,:lumo,None,None,None]+noe[a]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None,None])
+ ee[a,:,:,:] += 1.0 * (torch.einsum('icbk,cdjkl->bij',int2el[lumo:num_orb,:lumo,:lumo,lumo:num_orb],y1/e)+torch.einsum('cibk,cdjkl->bij',int2el[:lumo,lumo:num_orb,:lumo,lumo:num_orb],y2/e))
+
+ for b in range(lumo):
+ x1 =torch.einsum('jdcl,kld->cdjkl',int2el[lumo:num_orb,:lumo,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x2 =torch.einsum('jdcl,lkd->cdjkl',int2el[lumo:num_orb,:lumo,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x3 =torch.einsum('djcl,kld->cdjkl',int2el[:lumo,lumo:num_orb,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x4 =torch.einsum('djcl,lkd->cdjkl',int2el[:lumo,lumo:num_orb,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ y1 = +8*x1-4*x2-4*x3+8*x4
+ y2 = -4*x1+2*x2+2*x3-4*x4
+ e = (noe[b]+noe[:lumo,None,None,None,None]-noe[None,None,None,lumo:num_orb,None]-noe[None,None,lumo:num_orb,None,None])*(noe[None,:lumo,None,None,None]+noe[b]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])
+ ee[:,b,:,:] += -1.0 * (torch.einsum('icak,cdjkl->aij',int2el[lumo:num_orb,:lumo,:lumo,lumo:num_orb],y1/e)+torch.einsum('ciak,cdjkl->aij',int2el[:lumo,lumo:num_orb,:lumo,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ x1 =torch.einsum('jdcl,kld->cdjkl',int2el[lumo:num_orb,:lumo,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x2 =torch.einsum('jdcl,lkd->cdjkl',int2el[lumo:num_orb,:lumo,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x3 =torch.einsum('djcl,kld->cdjkl',int2el[:lumo,lumo:num_orb,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x4 =torch.einsum('djcl,lkd->cdjkl',int2el[:lumo,lumo:num_orb,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ y1 = -4*x1+2*x2+2*x3-4*x4
+ y2 = +8*x1-4*x2-4*x3+2*x4
+ e = (noe[a]+noe[:lumo,None,None,None,None]-noe[None,None,None,lumo:num_orb,None]-noe[None,None,lumo:num_orb,None,None])*(noe[None,:lumo,None,None,None]+noe[a]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])
+ ee[a,:,:,:] += -1.0 * (torch.einsum('icbk,cdjkl->bij',int2el[lumo:num_orb,:lumo,:lumo,lumo:num_orb],y1/e)+torch.einsum('cibk,cdjkl->bij',int2el[:lumo,lumo:num_orb,:lumo,lumo:num_orb],y2/e))
+
+ for b in range(lumo):
+ x1 =torch.einsum('kdl,jlcd->cdjkl',int2el[lumo:num_orb,:lumo,b,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x2 =torch.einsum('kdl,ljcd->cdjkl',int2el[lumo:num_orb,:lumo,b,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x3 =torch.einsum('dkl,jlcd->cdjkl',int2el[:lumo,lumo:num_orb,b,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x4 =torch.einsum('dkl,ljcd->cdjkl',int2el[:lumo,lumo:num_orb,b,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ y1 = +8*x1-4*x2-4*x3+8*x4
+ y2 = -4*x1+2*x2+2*x3-4*x4
+ e = (noe[:lumo,None,None,None,None]+noe[b]-noe[None,None,lumo:num_orb,None,None]-noe[None,None,None,lumo:num_orb,None])*(noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None,None])
+ ee[:,b,:,:] += -1.0 * (torch.einsum('icak,cdjkl->aij',int2el[lumo:num_orb,:lumo,:lumo,lumo:num_orb],y1/e)+torch.einsum('ciak,cdjkl->aij',int2el[:lumo,lumo:num_orb,:lumo,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ x1 =torch.einsum('kdl,jlcd->cdjkl',int2el[lumo:num_orb,:lumo,a,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x2 =torch.einsum('kdl,ljcd->cdjkl',int2el[lumo:num_orb,:lumo,a,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x3 =torch.einsum('dkl,jlcd->cdjkl',int2el[:lumo,lumo:num_orb,a,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x4 =torch.einsum('dkl,ljcd->cdjkl',int2el[:lumo,lumo:num_orb,a,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ y1 = -4*x1+2*x2+2*x3-4*x4
+ y2 = +8*x1-4*x2-4*x3+2*x4
+ e = (noe[:lumo,None,None,None,None]+noe[a]-noe[None,None,lumo:num_orb,None,None]-noe[None,None,None,lumo:num_orb,None])*(noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None,None])
+ ee[a,:,:,:] += -1.0 * (torch.einsum('icbk,cdjkl->bij',int2el[lumo:num_orb,:lumo,:lumo,lumo:num_orb],y1/e)+torch.einsum('cibk,cdjkl->bij',int2el[:lumo,lumo:num_orb,:lumo,lumo:num_orb],y2/e))
+
+ for b in range(lumo):
+ x1 =torch.einsum('jdl,klcd->cdjkl',int2el[lumo:num_orb,:lumo,b,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x2 =torch.einsum('jdl,lkcd->cdjkl',int2el[lumo:num_orb,:lumo,b,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x3 =torch.einsum('djl,klcd->cdjkl',int2el[:lumo,lumo:num_orb,b,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x4 =torch.einsum('djl,lkcd->cdjkl',int2el[:lumo,lumo:num_orb,b,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ y1 = +16*x1-8*x2-8*x3+4*x4
+ y2 = -8*x1+4*x2+4*x3-2*x4
+ e = (noe[:lumo,None,None,None,None]+noe[b]-noe[None,None,None,lumo:num_orb,None]-noe[None,None,lumo:num_orb,None,None])*(noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])
+ ee[:,b,:,:] += 1.0 * (torch.einsum('icak,cdjkl->aij',int2el[lumo:num_orb,:lumo,:lumo,lumo:num_orb],y1/e)+torch.einsum('ciak,cdjkl->aij',int2el[:lumo,lumo:num_orb,:lumo,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ x1 =torch.einsum('jdl,klcd->cdjkl',int2el[lumo:num_orb,:lumo,a,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x2 =torch.einsum('jdl,lkcd->cdjkl',int2el[lumo:num_orb,:lumo,a,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x3 =torch.einsum('djl,klcd->cdjkl',int2el[:lumo,lumo:num_orb,a,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x4 =torch.einsum('djl,lkcd->cdjkl',int2el[:lumo,lumo:num_orb,a,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ y1 = -8*x1+4*x2+4*x3-2*x4
+ y2 = +4*x1-2*x2-2*x3+4*x4
+ e = (noe[:lumo,None,None,None,None]+noe[a]-noe[None,None,None,lumo:num_orb,None]-noe[None,None,lumo:num_orb,None,None])*(noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])
+ ee[a,:,:,:] += 1.0 * (torch.einsum('icbk,cdjkl->bij',int2el[lumo:num_orb,:lumo,:lumo,lumo:num_orb],y1/e)+torch.einsum('cibk,cdjkl->bij',int2el[:lumo,lumo:num_orb,:lumo,lumo:num_orb],y2/e))
+
+ for b in range(lumo):
+ x1 =torch.einsum('dec,jkde->cdejk',int2el[:lumo,:lumo,b,:lumo],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x2 =torch.einsum('dec,kjde->cdejk',int2el[:lumo,:lumo,b,:lumo],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x3 =torch.einsum('edc,jkde->cdejk',int2el[:lumo,:lumo,b,:lumo],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x4 =torch.einsum('edc,kjde->cdejk',int2el[:lumo,:lumo,b,:lumo],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ y1 = +8*x1-4*x2-4*x3+8*x4
+ y2 = -4*x1+2*x2+2*x3-4*x4
+ e = (noe[:lumo,None,None,None,None]+noe[b]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])*(noe[None,None,:lumo,None,None]+noe[None,:lumo,None,None,None]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])
+ ee[:,b,:,:] += 0.5 * (torch.einsum('icak,cdejk->aij',int2el[lumo:num_orb,:lumo,:lumo,lumo:num_orb],y1/e)+torch.einsum('ciak,cdejk->aij',int2el[:lumo,lumo:num_orb,:lumo,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ x1 =torch.einsum('dec,jkde->cdejk',int2el[:lumo,:lumo,a,:lumo],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x2 =torch.einsum('dec,kjde->cdejk',int2el[:lumo,:lumo,a,:lumo],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x3 =torch.einsum('edc,jkde->cdejk',int2el[:lumo,:lumo,a,:lumo],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x4 =torch.einsum('edc,kjde->cdejk',int2el[:lumo,:lumo,a,:lumo],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ y1 = -4*x1+2*x2+2*x3-4*x4
+ y2 = +2*x1-4*x2-4*x3+2*x4
+ e = (noe[:lumo,None,None,None,None]+noe[a]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])*(noe[None,None,:lumo,None,None]+noe[None,:lumo,None,None,None]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])
+ ee[a,:,:,:] += 0.5 * (torch.einsum('icbk,cdejk->bij',int2el[lumo:num_orb,:lumo,:lumo,lumo:num_orb],y1/e)+torch.einsum('cibk,cdejk->bij',int2el[:lumo,lumo:num_orb,:lumo,lumo:num_orb],y2/e))
+
+ for i in range(lumo,num_orb):
+ x1 =torch.einsum('jkl,klcd->cdjkl',int2el[i,lumo:num_orb,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x2 =torch.einsum('jkl,lkcd->cdjkl',int2el[i,lumo:num_orb,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x3 =torch.einsum('jkl,klcd->cdjkl',int2el[lumo:num_orb,i,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x4 =torch.einsum('jkl,lkcd->cdjkl',int2el[lumo:num_orb,i,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ y1 = +4*x1-2*x2-2*x3+4*x4
+ y2 = -2*x1+4*x2+4*x3-2*x4
+ e = (noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]-noe[None,None,lumo:num_orb,None,None]-noe[i])*(noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])
+ ee[:,:,i-lumo,:] += 0.0625 * (torch.einsum('cdab,cdjkl->abj',int2el[:lumo,:lumo,:lumo,:lumo],y1/e)+torch.einsum('dcab,cdjkl->abj',int2el[:lumo,:lumo,:lumo,:lumo],y2/e))
+
+ for i in range(lumo,num_orb):
+ x1 =torch.einsum('jkl,klcd->cdjkl',int2el[i,lumo:num_orb,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x2 =torch.einsum('jkl,lkcd->cdjkl',int2el[i,lumo:num_orb,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x3 =torch.einsum('jkl,klcd->cdjkl',int2el[lumo:num_orb,i,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x4 =torch.einsum('jkl,lkcd->cdjkl',int2el[lumo:num_orb,i,lumo:num_orb,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ y1 = -2*x1+4*x2+4*x3-2*x4
+ y2 = +4*x1-2*x2-2*x3+4*x4
+ e = (noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]-noe[None,None,lumo:num_orb,None,None]-noe[i])*(noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])
+ ee[:,:,i-lumo,:] += 0.0625 * (torch.einsum('cdba,cdjkl->abj',int2el[:lumo,:lumo,:lumo,:lumo],y1/e)+torch.einsum('dcba,cdjkl->abj',int2el[:lumo,:lumo,:lumo,:lumo],y2/e))
+
+ for i in range(lumo,num_orb):
+ x1 =torch.einsum('eck,jkde->cdejk',int2el[i,:lumo,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x2 =torch.einsum('eck,kjde->cdejk',int2el[i,:lumo,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x3 =torch.einsum('eck,jkde->cdejk',int2el[:lumo,i,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x4 =torch.einsum('eck,kjde->cdejk',int2el[:lumo,i,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ y1 = +8*x1-4*x2-4*x3+2*x4
+ y2 = -4*x1+2*x2+2*x3-4*x4
+ e = (noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]-noe[None,None,None,lumo:num_orb,None]-noe[i])*(noe[None,None,:lumo,None,None]+noe[None,:lumo,None,None,None]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])
+ ee[:,:,i-lumo,:] += 0.5 * (torch.einsum('cdab,cdejk->abj',int2el[:lumo,:lumo,:lumo,:lumo],y1/e)+torch.einsum('dcab,cdejk->abj',int2el[:lumo,:lumo,:lumo,:lumo],y2/e))
+
+ for i in range(lumo,num_orb):
+ x1 =torch.einsum('eck,jkde->cdejk',int2el[i,:lumo,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x2 =torch.einsum('eck,kjde->cdejk',int2el[i,:lumo,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x3 =torch.einsum('eck,jkde->cdejk',int2el[:lumo,i,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x4 =torch.einsum('eck,kjde->cdejk',int2el[:lumo,i,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ y1 = -4*x1+2*x2+2*x3-4*x4
+ y2 = +8*x1-4*x2-4*x3+2*x4
+ e = (noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]-noe[None,None,None,lumo:num_orb,None]-noe[i])*(noe[None,None,:lumo,None,None]+noe[None,:lumo,None,None,None]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])
+ ee[:,:,i-lumo,:] += 0.5 * (torch.einsum('cdba,cdejk->abj',int2el[:lumo,:lumo,:lumo,:lumo],y1/e)+torch.einsum('dcba,cdejk->abj',int2el[:lumo,:lumo,:lumo,:lumo],y2/e))
+
+ for i in range(lumo,num_orb):
+ x1 =torch.einsum('efcd,jef->cdefj',int2el[:lumo,:lumo,:lumo,:lumo],int2el[i,lumo:num_orb,:lumo,:lumo])
+ x2 =torch.einsum('efcd,jef->cdefj',int2el[:lumo,:lumo,:lumo,:lumo],int2el[lumo:num_orb,i,:lumo,:lumo])
+ x3 =torch.einsum('fecd,jef->cdefj',int2el[:lumo,:lumo,:lumo,:lumo],int2el[i,lumo:num_orb,:lumo,:lumo])
+ x4 =torch.einsum('fecd,jef->cdefj',int2el[:lumo,:lumo,:lumo,:lumo],int2el[lumo:num_orb,i,:lumo,:lumo])
+ y1 = +4*x1-2*x2-2*x3+4*x4
+ y2 = -2*x1+4*x2+4*x3-2*x4
+ e = (noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]-noe[None,None,None,None,lumo:num_orb]-noe[i])*(noe[None,None,None,:lumo,None]+noe[None,None,:lumo,None,None]-noe[None,None,None,None,lumo:num_orb]-noe[i])
+ ee[:,:,i-lumo,:] += 0.0625 * (torch.einsum('cdab,cdefj->abj',int2el[:lumo,:lumo,:lumo,:lumo],y1/e)+torch.einsum('dcab,cdefj->abj',int2el[:lumo,:lumo,:lumo,:lumo],y2/e))
+
+ for i in range(lumo,num_orb):
+ x1 =torch.einsum('efcd,jef->cdefj',int2el[:lumo,:lumo,:lumo,:lumo],int2el[i,lumo:num_orb,:lumo,:lumo])
+ x2 =torch.einsum('efcd,jef->cdefj',int2el[:lumo,:lumo,:lumo,:lumo],int2el[lumo:num_orb,i,:lumo,:lumo])
+ x3 =torch.einsum('fecd,jef->cdefj',int2el[:lumo,:lumo,:lumo,:lumo],int2el[i,lumo:num_orb,:lumo,:lumo])
+ x4 =torch.einsum('fecd,jef->cdefj',int2el[:lumo,:lumo,:lumo,:lumo],int2el[lumo:num_orb,i,:lumo,:lumo])
+ y1 = -2*x1+4*x2+4*x3-2*x4
+ y2 = +4*x1-2*x2-2*x3+4*x4
+ e = (noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]-noe[None,None,None,None,lumo:num_orb]-noe[i])*(noe[None,None,None,:lumo,None]+noe[None,None,:lumo,None,None]-noe[None,None,None,None,lumo:num_orb]-noe[i])
+ ee[:,:,i-lumo,:] += 0.0625 * (torch.einsum('cdba,cdefj->abj',int2el[:lumo,:lumo,:lumo,:lumo],y1/e)+torch.einsum('dcba,cdefj->abj',int2el[:lumo,:lumo,:lumo,:lumo],y2/e))
+
+
+ # T
+ for a in range(lumo):
+ for b in range(lumo):
+ x1 =torch.einsum('lkcm,jm->cjklm',int2el[lumo:num_orb,lumo:num_orb,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,b])
+ x2 =torch.einsum('lkcm,mj->cjklm',int2el[lumo:num_orb,lumo:num_orb,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,b])
+ x3 =torch.einsum('klcm,jm->cjklm',int2el[lumo:num_orb,lumo:num_orb,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,b])
+ x4 =torch.einsum('klcm,mj->cjklm',int2el[lumo:num_orb,lumo:num_orb,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,b])
+ y1 = +2*x1-4*x2-4*x3+8*x4
+ y2 = -4*x1+8*x2+2*x3-4*x4
+ e = (noe[b]+noe[a]+noe[:lumo,None,None,None,None]-noe[None,lumo:num_orb,None,None,None]-noe[None,None,lumo:num_orb,None,None]-noe[None,None,None,lumo:num_orb,None])*(noe[b]+noe[a]-noe[None,None,None,None,lumo:num_orb]-noe[None,lumo:num_orb,None,None,None])
+ ee[a,b,:,:] += 0.25 * (torch.einsum('iclk,cjklm->ij',int2el[lumo:num_orb,:lumo,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('cilk,cjklm->ij',int2el[:lumo,lumo:num_orb,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for b in range(lumo):
+ x1 =torch.einsum('lkcm,jm->cjklm',int2el[lumo:num_orb,lumo:num_orb,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,a])
+ x2 =torch.einsum('lkcm,mj->cjklm',int2el[lumo:num_orb,lumo:num_orb,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,a])
+ x3 =torch.einsum('klcm,jm->cjklm',int2el[lumo:num_orb,lumo:num_orb,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,a])
+ x4 =torch.einsum('klcm,mj->cjklm',int2el[lumo:num_orb,lumo:num_orb,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,a])
+ y1 = -4*x1+2*x2+8*x3-4*x4
+ y2 = +8*x1-4*x2-4*x3+2*x4
+ e = (noe[a]+noe[b]+noe[:lumo,None,None,None,None]-noe[None,lumo:num_orb,None,None,None]-noe[None,None,lumo:num_orb,None,None]-noe[None,None,None,lumo:num_orb,None])*(noe[a]+noe[b]-noe[None,None,None,None,lumo:num_orb]-noe[None,lumo:num_orb,None,None,None])
+ ee[a,b,:,:] += 0.25 * (torch.einsum('iclk,cjklm->ij',int2el[lumo:num_orb,:lumo,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('cilk,cjklm->ij',int2el[:lumo,lumo:num_orb,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for b in range(lumo):
+ x1 =torch.einsum('jkcm,lm->cjklm',int2el[lumo:num_orb,lumo:num_orb,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,b])
+ x2 =torch.einsum('jkcm,ml->cjklm',int2el[lumo:num_orb,lumo:num_orb,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,b])
+ x3 =torch.einsum('kjcm,lm->cjklm',int2el[lumo:num_orb,lumo:num_orb,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,b])
+ x4 =torch.einsum('kjcm,ml->cjklm',int2el[lumo:num_orb,lumo:num_orb,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,b])
+ y1 = +2*x1-4*x2-4*x3+2*x4
+ y2 = -4*x1+2*x2+8*x3-4*x4
+ e = (noe[b]+noe[a]+noe[:lumo,None,None,None,None]-noe[None,None,None,lumo:num_orb,None]-noe[None,None,lumo:num_orb,None,None]-noe[None,lumo:num_orb,None,None,None])*(noe[b]+noe[a]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])
+ ee[a,b,:,:] += 0.5 * (torch.einsum('ickl,cjklm->ij',int2el[lumo:num_orb,:lumo,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('cikl,cjklm->ij',int2el[:lumo,lumo:num_orb,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for b in range(lumo):
+ x1 =torch.einsum('jkcm,lm->cjklm',int2el[lumo:num_orb,lumo:num_orb,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,a])
+ x2 =torch.einsum('jkcm,ml->cjklm',int2el[lumo:num_orb,lumo:num_orb,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,a])
+ x3 =torch.einsum('kjcm,lm->cjklm',int2el[lumo:num_orb,lumo:num_orb,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,a])
+ x4 =torch.einsum('kjcm,ml->cjklm',int2el[lumo:num_orb,lumo:num_orb,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,a])
+ y1 = -4*x1+2*x2+2*x3-4*x4
+ y2 = +2*x1-4*x2-4*x3+8*x4
+ e = (noe[a]+noe[b]+noe[:lumo,None,None,None,None]-noe[None,None,None,lumo:num_orb,None]-noe[None,None,lumo:num_orb,None,None]-noe[None,lumo:num_orb,None,None,None])*(noe[a]+noe[b]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])
+ ee[a,b,:,:] += 0.5 * (torch.einsum('ickl,cjklm->ij',int2el[lumo:num_orb,:lumo,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('cikl,cjklm->ij',int2el[:lumo,lumo:num_orb,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for b in range(lumo):
+ x1 =torch.einsum('lkm,jmc->cjklm',int2el[lumo:num_orb,lumo:num_orb,a,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x2 =torch.einsum('lkm,mjc->cjklm',int2el[lumo:num_orb,lumo:num_orb,a,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x3 =torch.einsum('klm,jmc->cjklm',int2el[lumo:num_orb,lumo:num_orb,a,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x4 =torch.einsum('klm,mjc->cjklm',int2el[lumo:num_orb,lumo:num_orb,a,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ y1 = +8*x1-4*x2-4*x3+2*x4
+ y2 = -4*x1+2*x2+8*x3-4*x4
+ e = (noe[:lumo,None,None,None,None]+noe[b]+noe[a]-noe[None,lumo:num_orb,None,None,None]-noe[None,None,lumo:num_orb,None,None]-noe[None,None,None,lumo:num_orb,None])*(noe[:lumo,None,None,None,None]+noe[b]-noe[None,None,None,None,lumo:num_orb]-noe[None,lumo:num_orb,None,None,None])
+ ee[a,b,:,:] += 0.5 * (torch.einsum('iclk,cjklm->ij',int2el[lumo:num_orb,:lumo,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('cilk,cjklm->ij',int2el[:lumo,lumo:num_orb,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for b in range(lumo):
+ x1 =torch.einsum('lkm,jmc->cjklm',int2el[lumo:num_orb,lumo:num_orb,b,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x2 =torch.einsum('lkm,mjc->cjklm',int2el[lumo:num_orb,lumo:num_orb,b,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x3 =torch.einsum('klm,jmc->cjklm',int2el[lumo:num_orb,lumo:num_orb,b,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x4 =torch.einsum('klm,mjc->cjklm',int2el[lumo:num_orb,lumo:num_orb,b,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ y1 = -4*x1+2*x2+2*x3-4*x4
+ y2 = +2*x1-4*x2-4*x3+2*x4
+ e = (noe[:lumo,None,None,None,None]+noe[a]+noe[b]-noe[None,lumo:num_orb,None,None,None]-noe[None,None,lumo:num_orb,None,None]-noe[None,None,None,lumo:num_orb,None])*(noe[:lumo,None,None,None,None]+noe[a]-noe[None,None,None,None,lumo:num_orb]-noe[None,lumo:num_orb,None,None,None])
+ ee[a,b,:,:] += 0.5 * (torch.einsum('iclk,cjklm->ij',int2el[lumo:num_orb,:lumo,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('cilk,cjklm->ij',int2el[:lumo,lumo:num_orb,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for b in range(lumo):
+ x1 =torch.einsum('jkm,lmc->cjklm',int2el[lumo:num_orb,lumo:num_orb,a,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x2 =torch.einsum('jkm,mlc->cjklm',int2el[lumo:num_orb,lumo:num_orb,a,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x3 =torch.einsum('kjm,lmc->cjklm',int2el[lumo:num_orb,lumo:num_orb,a,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x4 =torch.einsum('kjm,mlc->cjklm',int2el[lumo:num_orb,lumo:num_orb,a,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ y1 = +2*x1-4*x2-4*x3+8*x4
+ y2 = -4*x1+2*x2+2*x3-4*x4
+ e = (noe[:lumo,None,None,None,None]+noe[b]+noe[a]-noe[None,None,None,lumo:num_orb,None]-noe[None,None,lumo:num_orb,None,None]-noe[None,lumo:num_orb,None,None,None])*(noe[:lumo,None,None,None,None]+noe[b]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])
+ ee[a,b,:,:] += 1.0 * (torch.einsum('ickl,cjklm->ij',int2el[lumo:num_orb,:lumo,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('cikl,cjklm->ij',int2el[:lumo,lumo:num_orb,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for b in range(lumo):
+ x1 =torch.einsum('jkm,lmc->cjklm',int2el[lumo:num_orb,lumo:num_orb,b,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x2 =torch.einsum('jkm,mlc->cjklm',int2el[lumo:num_orb,lumo:num_orb,b,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x3 =torch.einsum('kjm,lmc->cjklm',int2el[lumo:num_orb,lumo:num_orb,b,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x4 =torch.einsum('kjm,mlc->cjklm',int2el[lumo:num_orb,lumo:num_orb,b,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ y1 = -4*x1+8*x2+2*x3-4*x4
+ y2 = +8*x1-4*x2-4*x3+2*x4
+ e = (noe[:lumo,None,None,None,None]+noe[a]+noe[b]-noe[None,None,None,lumo:num_orb,None]-noe[None,None,lumo:num_orb,None,None]-noe[None,lumo:num_orb,None,None,None])*(noe[:lumo,None,None,None,None]+noe[a]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])
+ ee[a,b,:,:] += 1.0 * (torch.einsum('ickl,cjklm->ij',int2el[lumo:num_orb,:lumo,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('cikl,cjklm->ij',int2el[:lumo,lumo:num_orb,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for b in range(lumo):
+ x1 =torch.einsum('kdc,jld->cdjkl',int2el[lumo:num_orb,:lumo,a,:lumo],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x2 =torch.einsum('kdc,ljd->cdjkl',int2el[lumo:num_orb,:lumo,a,:lumo],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x3 =torch.einsum('dkc,jld->cdjkl',int2el[:lumo,lumo:num_orb,a,:lumo],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x4 =torch.einsum('dkc,ljd->cdjkl',int2el[:lumo,lumo:num_orb,a,:lumo],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ y1 = +8*x1-4*x2-4*x3+2*x4
+ y2 = -4*x1+2*x2+8*x3-4*x4
+ e = (noe[b]+noe[:lumo,None,None,None,None]+noe[a]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None,None]-noe[None,None,None,lumo:num_orb,None])*(noe[None,:lumo,None,None,None]+noe[b]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None,None])
+ ee[a,b,:,:] += -1.0 * (torch.einsum('ickl,cdjkl->ij',int2el[lumo:num_orb,:lumo,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('cikl,cdjkl->ij',int2el[:lumo,lumo:num_orb,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for b in range(lumo):
+ x1 =torch.einsum('kdc,jld->cdjkl',int2el[lumo:num_orb,:lumo,b,:lumo],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x2 =torch.einsum('kdc,ljd->cdjkl',int2el[lumo:num_orb,:lumo,b,:lumo],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x3 =torch.einsum('dkc,jld->cdjkl',int2el[:lumo,lumo:num_orb,b,:lumo],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x4 =torch.einsum('dkc,ljd->cdjkl',int2el[:lumo,lumo:num_orb,b,:lumo],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ y1 = -4*x1+2*x2+2*x3-4*x4
+ y2 = +2*x1-4*x2-4*x3+8*x4
+ e = (noe[a]+noe[:lumo,None,None,None,None]+noe[b]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None,None]-noe[None,None,None,lumo:num_orb,None])*(noe[None,:lumo,None,None,None]+noe[a]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None,None])
+ ee[a,b,:,:] += -1.0 * (torch.einsum('ickl,cdjkl->ij',int2el[lumo:num_orb,:lumo,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('cikl,cdjkl->ij',int2el[:lumo,lumo:num_orb,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for b in range(lumo):
+ x1 =torch.einsum('jdc,kld->cdjkl',int2el[lumo:num_orb,:lumo,a,:lumo],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x2 =torch.einsum('jdc,lkd->cdjkl',int2el[lumo:num_orb,:lumo,a,:lumo],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x3 =torch.einsum('djc,kld->cdjkl',int2el[:lumo,lumo:num_orb,a,:lumo],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x4 =torch.einsum('djc,lkd->cdjkl',int2el[:lumo,lumo:num_orb,a,:lumo],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ y1 = +4*x1-2*x2-2*x3+4*x4
+ y2 = -2*x1+4*x2+4*x3-2*x4
+ e = (noe[b]+noe[:lumo,None,None,None,None]+noe[a]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None]-noe[None,None,lumo:num_orb,None,None])*(noe[None,:lumo,None,None,None]+noe[b]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])
+ ee[a,b,:,:] += 0.5 * (torch.einsum('ickl,cdjkl->ij',int2el[lumo:num_orb,:lumo,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('cikl,cdjkl->ij',int2el[:lumo,lumo:num_orb,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for b in range(lumo):
+ x1 =torch.einsum('jdc,kld->cdjkl',int2el[lumo:num_orb,:lumo,b,:lumo],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x2 =torch.einsum('jdc,lkd->cdjkl',int2el[lumo:num_orb,:lumo,b,:lumo],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x3 =torch.einsum('djc,kld->cdjkl',int2el[:lumo,lumo:num_orb,b,:lumo],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x4 =torch.einsum('djc,lkd->cdjkl',int2el[:lumo,lumo:num_orb,b,:lumo],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ y1 = -8*x1+4*x2+4*x3-2*x4
+ y2 = +4*x1-8*x2-2*x3+4*x4
+ e = (noe[a]+noe[:lumo,None,None,None,None]+noe[b]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None]-noe[None,None,lumo:num_orb,None,None])*(noe[None,:lumo,None,None,None]+noe[a]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])
+ ee[a,b,:,:] += 0.5 * (torch.einsum('ickl,cdjkl->ij',int2el[lumo:num_orb,:lumo,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('cikl,cdjkl->ij',int2el[:lumo,lumo:num_orb,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for b in range(lumo):
+ x1 =torch.einsum('kd,jlcd->cdjkl',int2el[lumo:num_orb,:lumo,a,b],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x2 =torch.einsum('kd,ljcd->cdjkl',int2el[lumo:num_orb,:lumo,a,b],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x3 =torch.einsum('dk,jlcd->cdjkl',int2el[:lumo,lumo:num_orb,a,b],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x4 =torch.einsum('dk,ljcd->cdjkl',int2el[:lumo,lumo:num_orb,a,b],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ y1 = +4*x1-8*x2-2*x3+4*x4
+ y2 = -2*x1+4*x2+4*x3-2*x4
+ e = (noe[:lumo,None,None,None,None]+noe[b]+noe[a]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None,None]-noe[None,None,None,lumo:num_orb,None])*(noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None,None])
+ ee[a,b,:,:] += 0.5 * (torch.einsum('ickl,cdjkl->ij',int2el[lumo:num_orb,:lumo,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('cikl,cdjkl->ij',int2el[:lumo,lumo:num_orb,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for b in range(lumo):
+ x1 =torch.einsum('kd,jlcd->cdjkl',int2el[lumo:num_orb,:lumo,b,a],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x2 =torch.einsum('kd,ljcd->cdjkl',int2el[lumo:num_orb,:lumo,b,a],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x3 =torch.einsum('dk,jlcd->cdjkl',int2el[:lumo,lumo:num_orb,b,a],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x4 =torch.einsum('dk,ljcd->cdjkl',int2el[:lumo,lumo:num_orb,b,a],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ y1 = -2*x1+4*x2+4*x3-8*x4
+ y2 = +4*x1-2*x2-2*x3+4*x4
+ e = (noe[:lumo,None,None,None,None]+noe[a]+noe[b]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None,None]-noe[None,None,None,lumo:num_orb,None])*(noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None,None])
+ ee[a,b,:,:] += 0.5 * (torch.einsum('ickl,cdjkl->ij',int2el[lumo:num_orb,:lumo,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('cikl,cdjkl->ij',int2el[:lumo,lumo:num_orb,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for b in range(lumo):
+ x1 =torch.einsum('jd,klcd->cdjkl',int2el[lumo:num_orb,:lumo,a,b],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x2 =torch.einsum('jd,lkcd->cdjkl',int2el[lumo:num_orb,:lumo,a,b],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x3 =torch.einsum('dj,klcd->cdjkl',int2el[:lumo,lumo:num_orb,a,b],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x4 =torch.einsum('dj,lkcd->cdjkl',int2el[:lumo,lumo:num_orb,a,b],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ y1 = +2*x1-4*x2-4*x3+8*x4
+ y2 = -4*x1+2*x2+8*x3-4*x4
+ e = (noe[:lumo,None,None,None,None]+noe[b]+noe[a]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None]-noe[None,None,lumo:num_orb,None,None])*(noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])
+ ee[a,b,:,:] += -0.25 * (torch.einsum('ickl,cdjkl->ij',int2el[lumo:num_orb,:lumo,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('cikl,cdjkl->ij',int2el[:lumo,lumo:num_orb,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for b in range(lumo):
+ x1 =torch.einsum('jd,klcd->cdjkl',int2el[lumo:num_orb,:lumo,b,a],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x2 =torch.einsum('jd,lkcd->cdjkl',int2el[lumo:num_orb,:lumo,b,a],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x3 =torch.einsum('dj,klcd->cdjkl',int2el[:lumo,lumo:num_orb,b,a],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x4 =torch.einsum('dj,lkcd->cdjkl',int2el[:lumo,lumo:num_orb,b,a],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ y1 = -4*x1+8*x2+2*x3-4*x4
+ y2 = +8*x1-4*x2-4*x3+2*x4
+ e = (noe[:lumo,None,None,None,None]+noe[a]+noe[b]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None]-noe[None,None,lumo:num_orb,None,None])*(noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])
+ ee[a,b,:,:] += -0.25 * (torch.einsum('ickl,cdjkl->ij',int2el[lumo:num_orb,:lumo,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('cikl,cdjkl->ij',int2el[:lumo,lumo:num_orb,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for b in range(lumo):
+ for i in range(lumo,num_orb):
+ x1 =torch.einsum('kcl,jld->cdjkl',int2el[i,lumo:num_orb,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x2 =torch.einsum('kcl,ljd->cdjkl',int2el[i,lumo:num_orb,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x3 =torch.einsum('kcl,jld->cdjkl',int2el[lumo:num_orb,i,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x4 =torch.einsum('kcl,ljd->cdjkl',int2el[lumo:num_orb,i,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ y1 = +8*x1-4*x2-4*x3+2*x4
+ y2 = -4*x1+2*x2+8*x3-4*x4
+ e = (noe[None,:lumo,None,None,None]+noe[b]+noe[:lumo,None,None,None,None]-noe[None,None,lumo:num_orb,None,None]-noe[None,None,None,lumo:num_orb,None]-noe[i])*(noe[None,:lumo,None,None,None]+noe[b]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None,None])
+ ee[:,b,i-lumo,:] += -1.0 * (torch.einsum('cdak,cdjkl->aj',int2el[:lumo,:lumo,:lumo,lumo:num_orb],y1/e)+torch.einsum('dcak,cdjkl->aj',int2el[:lumo,:lumo,:lumo,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for i in range(lumo,num_orb):
+ x1 =torch.einsum('kcl,jld->cdjkl',int2el[i,lumo:num_orb,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x2 =torch.einsum('kcl,ljd->cdjkl',int2el[i,lumo:num_orb,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x3 =torch.einsum('kcl,jld->cdjkl',int2el[lumo:num_orb,i,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x4 =torch.einsum('kcl,ljd->cdjkl',int2el[lumo:num_orb,i,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ y1 = -4*x1+2*x2+2*x3-4*x4
+ y2 = +2*x1-4*x2-4*x3+8*x4
+ e = (noe[None,:lumo,None,None,None]+noe[a]+noe[:lumo,None,None,None,None]-noe[None,None,lumo:num_orb,None,None]-noe[None,None,None,lumo:num_orb,None]-noe[i])*(noe[None,:lumo,None,None,None]+noe[a]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None,None])
+ ee[a,:,i-lumo,:] += -1.0 * (torch.einsum('cdbk,cdjkl->bj',int2el[:lumo,:lumo,:lumo,lumo:num_orb],y1/e)+torch.einsum('dcbk,cdjkl->bj',int2el[:lumo,:lumo,:lumo,lumo:num_orb],y2/e))
+
+ for b in range(lumo):
+ for i in range(lumo,num_orb):
+ x1 =torch.einsum('jcl,kld->cdjkl',int2el[i,lumo:num_orb,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x2 =torch.einsum('jcl,lkd->cdjkl',int2el[i,lumo:num_orb,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x3 =torch.einsum('jcl,kld->cdjkl',int2el[lumo:num_orb,i,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x4 =torch.einsum('jcl,lkd->cdjkl',int2el[lumo:num_orb,i,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ y1 = +4*x1-8*x2-2*x3+4*x4
+ y2 = -2*x1+4*x2+4*x3-2*x4
+ e = (noe[None,:lumo,None,None,None]+noe[b]+noe[:lumo,None,None,None,None]-noe[None,None,None,lumo:num_orb,None]-noe[None,None,lumo:num_orb,None,None]-noe[i])*(noe[None,:lumo,None,None,None]+noe[b]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])
+ ee[:,b,i-lumo,:] += 0.5 * (torch.einsum('cdak,cdjkl->aj',int2el[:lumo,:lumo,:lumo,lumo:num_orb],y1/e)+torch.einsum('dcak,cdjkl->aj',int2el[:lumo,:lumo,:lumo,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for i in range(lumo,num_orb):
+ x1 =torch.einsum('jcl,kld->cdjkl',int2el[i,lumo:num_orb,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x2 =torch.einsum('jcl,lkd->cdjkl',int2el[i,lumo:num_orb,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x3 =torch.einsum('jcl,kld->cdjkl',int2el[lumo:num_orb,i,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x4 =torch.einsum('jcl,lkd->cdjkl',int2el[lumo:num_orb,i,:lumo,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ y1 = -2*x1+4*x2+4*x3-8*x4
+ y2 = +4*x1-2*x2-2*x3+4*x4
+ e = (noe[None,:lumo,None,None,None]+noe[a]+noe[:lumo,None,None,None,None]-noe[None,None,None,lumo:num_orb,None]-noe[None,None,lumo:num_orb,None,None]-noe[i])*(noe[None,:lumo,None,None,None]+noe[a]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])
+ ee[a,:,i-lumo,:] += 0.5 * (torch.einsum('cdbk,cdjkl->bj',int2el[:lumo,:lumo,:lumo,lumo:num_orb],y1/e)+torch.einsum('dcbk,cdjkl->bj',int2el[:lumo,:lumo,:lumo,lumo:num_orb],y2/e))
+
+ for b in range(lumo):
+ for i in range(lumo,num_orb):
+ x1 =torch.einsum('kecd,je->cdejk',int2el[lumo:num_orb,:lumo,:lumo,:lumo],int2el[i,lumo:num_orb,b,:lumo])
+ x2 =torch.einsum('kecd,je->cdejk',int2el[lumo:num_orb,:lumo,:lumo,:lumo],int2el[lumo:num_orb,i,b,:lumo])
+ x3 =torch.einsum('ekcd,je->cdejk',int2el[:lumo,lumo:num_orb,:lumo,:lumo],int2el[i,lumo:num_orb,b,:lumo])
+ x4 =torch.einsum('ekcd,je->cdejk',int2el[:lumo,lumo:num_orb,:lumo,:lumo],int2el[lumo:num_orb,i,b,:lumo])
+ y1 = +2*x1-4*x2-4*x3+8*x4
+ y2 = -4*x1+8*x2+2*x3-4*x4
+ e = (noe[b]+noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]-noe[None,None,None,lumo:num_orb,None]-noe[i]-noe[None,None,None,None,lumo:num_orb])*(noe[None,None,:lumo,None,None]+noe[b]-noe[None,None,None,lumo:num_orb,None]-noe[i])
+ ee[:,b,i-lumo,:] += 0.25 * (torch.einsum('cdak,cdejk->aj',int2el[:lumo,:lumo,:lumo,lumo:num_orb],y1/e)+torch.einsum('dcak,cdejk->aj',int2el[:lumo,:lumo,:lumo,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for i in range(lumo,num_orb):
+ x1 =torch.einsum('kecd,je->cdejk',int2el[lumo:num_orb,:lumo,:lumo,:lumo],int2el[i,lumo:num_orb,a,:lumo])
+ x2 =torch.einsum('kecd,je->cdejk',int2el[lumo:num_orb,:lumo,:lumo,:lumo],int2el[lumo:num_orb,i,a,:lumo])
+ x3 =torch.einsum('ekcd,je->cdejk',int2el[:lumo,lumo:num_orb,:lumo,:lumo],int2el[i,lumo:num_orb,a,:lumo])
+ x4 =torch.einsum('ekcd,je->cdejk',int2el[:lumo,lumo:num_orb,:lumo,:lumo],int2el[lumo:num_orb,i,a,:lumo])
+ y1 = -4*x1+2*x2+8*x3-4*x4
+ y2 = +8*x1-4*x2-4*x3+2*x4
+ e = (noe[a]+noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]-noe[None,None,None,lumo:num_orb,None]-noe[i]-noe[None,None,None,None,lumo:num_orb])*(noe[None,None,:lumo,None,None]+noe[a]-noe[None,None,None,lumo:num_orb,None]-noe[i])
+ ee[a,:,i-lumo,:] += 0.25 * (torch.einsum('cdbk,cdejk->bj',int2el[:lumo,:lumo,:lumo,lumo:num_orb],y1/e)+torch.einsum('dcbk,cdejk->bj',int2el[:lumo,:lumo,:lumo,lumo:num_orb],y2/e))
+
+ for b in range(lumo):
+ for i in range(lumo,num_orb):
+ x1 =torch.einsum('ecd,jke->cdejk',int2el[i,:lumo,:lumo,:lumo],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x2 =torch.einsum('ecd,kje->cdejk',int2el[i,:lumo,:lumo,:lumo],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x3 =torch.einsum('ecd,jke->cdejk',int2el[:lumo,i,:lumo,:lumo],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x4 =torch.einsum('ecd,kje->cdejk',int2el[:lumo,i,:lumo,:lumo],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ y1 = +8*x1-4*x2-4*x3+2*x4
+ y2 = -4*x1+2*x2+8*x3-4*x4
+ e = (noe[b]+noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None]-noe[i])*(noe[None,None,:lumo,None,None]+noe[b]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])
+ ee[:,b,i-lumo,:] += 0.5 * (torch.einsum('cdak,cdejk->aj',int2el[:lumo,:lumo,:lumo,lumo:num_orb],y1/e)+torch.einsum('dcak,cdejk->aj',int2el[:lumo,:lumo,:lumo,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for i in range(lumo,num_orb):
+ x1 =torch.einsum('ecd,jke->cdejk',int2el[i,:lumo,:lumo,:lumo],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x2 =torch.einsum('ecd,kje->cdejk',int2el[i,:lumo,:lumo,:lumo],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x3 =torch.einsum('ecd,jke->cdejk',int2el[:lumo,i,:lumo,:lumo],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x4 =torch.einsum('ecd,kje->cdejk',int2el[:lumo,i,:lumo,:lumo],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ y1 = -4*x1+2*x2+2*x3-4*x4
+ y2 = +2*x1-4*x2-4*x3+2*x4
+ e = (noe[a]+noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None]-noe[i])*(noe[None,None,:lumo,None,None]+noe[a]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])
+ ee[a,:,i-lumo,:] += 0.5 * (torch.einsum('cdbk,cdejk->bj',int2el[:lumo,:lumo,:lumo,lumo:num_orb],y1/e)+torch.einsum('dcbk,cdejk->bj',int2el[:lumo,:lumo,:lumo,lumo:num_orb],y2/e))
+
+ for b in range(lumo):
+ for i in range(lumo,num_orb):
+ x1 =torch.einsum('kl,jlcd->cdjkl',int2el[i,lumo:num_orb,b,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x2 =torch.einsum('kl,ljcd->cdjkl',int2el[i,lumo:num_orb,b,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x3 =torch.einsum('kl,jlcd->cdjkl',int2el[lumo:num_orb,i,b,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x4 =torch.einsum('kl,ljcd->cdjkl',int2el[lumo:num_orb,i,b,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ y1 = +4*x1-2*x2-2*x3+4*x4
+ y2 = -2*x1+4*x2+4*x3-2*x4
+ e = (noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]+noe[b]-noe[None,None,lumo:num_orb,None,None]-noe[None,None,None,lumo:num_orb,None]-noe[i])*(noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None,None])
+ ee[:,b,i-lumo,:] += 0.5 * (torch.einsum('cdak,cdjkl->aj',int2el[:lumo,:lumo,:lumo,lumo:num_orb],y1/e)+torch.einsum('dcak,cdjkl->aj',int2el[:lumo,:lumo,:lumo,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for i in range(lumo,num_orb):
+ x1 =torch.einsum('kl,jlcd->cdjkl',int2el[i,lumo:num_orb,a,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x2 =torch.einsum('kl,ljcd->cdjkl',int2el[i,lumo:num_orb,a,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x3 =torch.einsum('kl,jlcd->cdjkl',int2el[lumo:num_orb,i,a,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x4 =torch.einsum('kl,ljcd->cdjkl',int2el[lumo:num_orb,i,a,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ y1 = -8*x1+4*x2+4*x3-2*x4
+ y2 = +4*x1-8*x2-2*x3+4*x4
+ e = (noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]+noe[a]-noe[None,None,lumo:num_orb,None,None]-noe[None,None,None,lumo:num_orb,None]-noe[i])*(noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None,None])
+ ee[a,:,i-lumo,:] += 0.5 * (torch.einsum('cdbk,cdjkl->bj',int2el[:lumo,:lumo,:lumo,lumo:num_orb],y1/e)+torch.einsum('dcbk,cdjkl->bj',int2el[:lumo,:lumo,:lumo,lumo:num_orb],y2/e))
+
+ for b in range(lumo):
+ for i in range(lumo,num_orb):
+ x1 =torch.einsum('jl,klcd->cdjkl',int2el[i,lumo:num_orb,b,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x2 =torch.einsum('jl,lkcd->cdjkl',int2el[i,lumo:num_orb,b,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x3 =torch.einsum('jl,klcd->cdjkl',int2el[lumo:num_orb,i,b,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x4 =torch.einsum('jl,lkcd->cdjkl',int2el[lumo:num_orb,i,b,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ y1 = +2*x1-4*x2-4*x3+8*x4
+ y2 = -4*x1+2*x2+8*x3-4*x4
+ e = (noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]+noe[b]-noe[None,None,None,lumo:num_orb,None]-noe[None,None,lumo:num_orb,None,None]-noe[i])*(noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])
+ ee[:,b,i-lumo,:] += -0.25 * (torch.einsum('cdak,cdjkl->aj',int2el[:lumo,:lumo,:lumo,lumo:num_orb],y1/e)+torch.einsum('dcak,cdjkl->aj',int2el[:lumo,:lumo,:lumo,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for i in range(lumo,num_orb):
+ x1 =torch.einsum('jl,klcd->cdjkl',int2el[i,lumo:num_orb,a,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x2 =torch.einsum('jl,lkcd->cdjkl',int2el[i,lumo:num_orb,a,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x3 =torch.einsum('jl,klcd->cdjkl',int2el[lumo:num_orb,i,a,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x4 =torch.einsum('jl,lkcd->cdjkl',int2el[lumo:num_orb,i,a,lumo:num_orb],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ y1 = -4*x1+8*x2+2*x3-4*x4
+ y2 = +8*x1-4*x2-4*x3+2*x4
+ e = (noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]+noe[a]-noe[None,None,None,lumo:num_orb,None]-noe[None,None,lumo:num_orb,None,None]-noe[i])*(noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])
+ ee[a,:,i-lumo,:] += -0.25 * (torch.einsum('cdbk,cdjkl->bj',int2el[:lumo,:lumo,:lumo,lumo:num_orb],y1/e)+torch.einsum('dcbk,cdjkl->bj',int2el[:lumo,:lumo,:lumo,lumo:num_orb],y2/e))
+
+ for b in range(lumo):
+ for i in range(lumo,num_orb):
+ x1 =torch.einsum('kec,jde->cdejk',int2el[lumo:num_orb,:lumo,b,:lumo],int2el[i,lumo:num_orb,:lumo,:lumo])
+ x2 =torch.einsum('kec,jde->cdejk',int2el[lumo:num_orb,:lumo,b,:lumo],int2el[lumo:num_orb,i,:lumo,:lumo])
+ x3 =torch.einsum('ekc,jde->cdejk',int2el[:lumo,lumo:num_orb,b,:lumo],int2el[i,lumo:num_orb,:lumo,:lumo])
+ x4 =torch.einsum('ekc,jde->cdejk',int2el[:lumo,lumo:num_orb,b,:lumo],int2el[lumo:num_orb,i,:lumo,:lumo])
+ y1 = +2*x1-4*x2-4*x3+2*x4
+ y2 = -4*x1+2*x2+8*x3-4*x4
+ e = (noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]+noe[b]-noe[None,None,None,lumo:num_orb,None]-noe[i]-noe[None,None,None,None,lumo:num_orb])*(noe[None,None,:lumo,None,None]+noe[None,:lumo,None,None,None]-noe[None,None,None,lumo:num_orb,None]-noe[i])
+ ee[:,b,i-lumo,:] += 0.5 * (torch.einsum('cdak,cdejk->aj',int2el[:lumo,:lumo,:lumo,lumo:num_orb],y1/e)+torch.einsum('dcak,cdejk->aj',int2el[:lumo,:lumo,:lumo,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for i in range(lumo,num_orb):
+ x1 =torch.einsum('kec,jde->cdejk',int2el[lumo:num_orb,:lumo,a,:lumo],int2el[i,lumo:num_orb,:lumo,:lumo])
+ x2 =torch.einsum('kec,jde->cdejk',int2el[lumo:num_orb,:lumo,a,:lumo],int2el[lumo:num_orb,i,:lumo,:lumo])
+ x3 =torch.einsum('ekc,jde->cdejk',int2el[:lumo,lumo:num_orb,a,:lumo],int2el[i,lumo:num_orb,:lumo,:lumo])
+ x4 =torch.einsum('ekc,jde->cdejk',int2el[:lumo,lumo:num_orb,a,:lumo],int2el[lumo:num_orb,i,:lumo,:lumo])
+ y1 = -4*x1+2*x2+2*x3-4*x4
+ y2 = +2*x1-4*x2-4*x3+8*x4
+ e = (noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]+noe[a]-noe[None,None,None,lumo:num_orb,None]-noe[i]-noe[None,None,None,None,lumo:num_orb])*(noe[None,None,:lumo,None,None]+noe[None,:lumo,None,None,None]-noe[None,None,None,lumo:num_orb,None]-noe[i])
+ ee[a,:,i-lumo,:] += 0.5 * (torch.einsum('cdbk,cdejk->bj',int2el[:lumo,:lumo,:lumo,lumo:num_orb],y1/e)+torch.einsum('dcbk,cdejk->bj',int2el[:lumo,:lumo,:lumo,lumo:num_orb],y2/e))
+
+ for b in range(lumo):
+ for i in range(lumo,num_orb):
+ x1 =torch.einsum('ec,jkde->cdejk',int2el[i,:lumo,b,:lumo],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x2 =torch.einsum('ec,kjde->cdejk',int2el[i,:lumo,b,:lumo],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x3 =torch.einsum('ec,jkde->cdejk',int2el[:lumo,i,b,:lumo],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x4 =torch.einsum('ec,kjde->cdejk',int2el[:lumo,i,b,:lumo],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ y1 = +2*x1-4*x2-4*x3+8*x4
+ y2 = -4*x1+2*x2+2*x3-4*x4
+ e = (noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]+noe[b]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None]-noe[i])*(noe[None,None,:lumo,None,None]+noe[None,:lumo,None,None,None]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])
+ ee[:,b,i-lumo,:] += 1.0 * (torch.einsum('cdak,cdejk->aj',int2el[:lumo,:lumo,:lumo,lumo:num_orb],y1/e)+torch.einsum('dcak,cdejk->aj',int2el[:lumo,:lumo,:lumo,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for i in range(lumo,num_orb):
+ x1 =torch.einsum('ec,jkde->cdejk',int2el[i,:lumo,a,:lumo],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x2 =torch.einsum('ec,kjde->cdejk',int2el[i,:lumo,a,:lumo],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x3 =torch.einsum('ec,jkde->cdejk',int2el[:lumo,i,a,:lumo],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x4 =torch.einsum('ec,kjde->cdejk',int2el[:lumo,i,a,:lumo],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ y1 = -4*x1+8*x2+2*x3-4*x4
+ y2 = +8*x1-4*x2-4*x3+2*x4
+ e = (noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]+noe[a]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None]-noe[i])*(noe[None,None,:lumo,None,None]+noe[None,:lumo,None,None,None]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])
+ ee[a,:,i-lumo,:] += 1.0 * (torch.einsum('cdbk,cdejk->bj',int2el[:lumo,:lumo,:lumo,lumo:num_orb],y1/e)+torch.einsum('dcbk,cdejk->bj',int2el[:lumo,:lumo,:lumo,lumo:num_orb],y2/e))
+
+
+ # Q
+ for a in range(lumo):
+ for b in range(lumo):
+ for i in range(lumo,num_orb):
+ x1 =torch.einsum('kcd,jl->cdjkl',int2el[i,lumo:num_orb,:lumo,:lumo],int2el[lumo:num_orb,lumo:num_orb,a,b])
+ x2 =torch.einsum('kcd,lj->cdjkl',int2el[i,lumo:num_orb,:lumo,:lumo],int2el[lumo:num_orb,lumo:num_orb,a,b])
+ x3 =torch.einsum('kcd,jl->cdjkl',int2el[lumo:num_orb,i,:lumo,:lumo],int2el[lumo:num_orb,lumo:num_orb,a,b])
+ x4 =torch.einsum('kcd,lj->cdjkl',int2el[lumo:num_orb,i,:lumo,:lumo],int2el[lumo:num_orb,lumo:num_orb,a,b])
+ y1 = +2*x1-4*x2-4*x3+8*x4
+ y2 = -4*x1+8*x2+2*x3-4*x4
+ e = (noe[b]+noe[a]+noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None,None]-noe[None,None,None,lumo:num_orb,None]-noe[i])*(noe[b]+noe[a]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None,None])
+ ee[a,b,i-lumo,:] += -0.25 * (torch.einsum('cdkl,cdjkl->j',int2el[:lumo,:lumo,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('dckl,cdjkl->j',int2el[:lumo,:lumo,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for b in range(lumo):
+ for i in range(lumo,num_orb):
+ x1 =torch.einsum('kcd,jl->cdjkl',int2el[i,lumo:num_orb,:lumo,:lumo],int2el[lumo:num_orb,lumo:num_orb,b,a])
+ x2 =torch.einsum('kcd,lj->cdjkl',int2el[i,lumo:num_orb,:lumo,:lumo],int2el[lumo:num_orb,lumo:num_orb,b,a])
+ x3 =torch.einsum('kcd,jl->cdjkl',int2el[lumo:num_orb,i,:lumo,:lumo],int2el[lumo:num_orb,lumo:num_orb,b,a])
+ x4 =torch.einsum('kcd,lj->cdjkl',int2el[lumo:num_orb,i,:lumo,:lumo],int2el[lumo:num_orb,lumo:num_orb,b,a])
+ y1 = -4*x1+2*x2+8*x3-4*x4
+ y2 = +8*x1-4*x2-4*x3+2*x4
+ e = (noe[a]+noe[b]+noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None,None]-noe[None,None,None,lumo:num_orb,None]-noe[i])*(noe[a]+noe[b]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None,None])
+ ee[a,b,i-lumo,:] += -0.25 * (torch.einsum('cdkl,cdjkl->j',int2el[:lumo,:lumo,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('dckl,cdjkl->j',int2el[:lumo,:lumo,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for b in range(lumo):
+ for i in range(lumo,num_orb):
+ x1 =torch.einsum('jcd,kl->cdjkl',int2el[i,lumo:num_orb,:lumo,:lumo],int2el[lumo:num_orb,lumo:num_orb,a,b])
+ x2 =torch.einsum('jcd,lk->cdjkl',int2el[i,lumo:num_orb,:lumo,:lumo],int2el[lumo:num_orb,lumo:num_orb,a,b])
+ x3 =torch.einsum('jcd,kl->cdjkl',int2el[lumo:num_orb,i,:lumo,:lumo],int2el[lumo:num_orb,lumo:num_orb,a,b])
+ x4 =torch.einsum('jcd,lk->cdjkl',int2el[lumo:num_orb,i,:lumo,:lumo],int2el[lumo:num_orb,lumo:num_orb,a,b])
+ y1 = +4*x1-2*x2-2*x3+4*x4
+ y2 = -2*x1+4*x2+4*x3-2*x4
+ e = (noe[b]+noe[a]+noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None]-noe[None,None,lumo:num_orb,None,None]-noe[i])*(noe[b]+noe[a]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])
+ ee[a,b,i-lumo,:] += 0.0625 * (torch.einsum('cdkl,cdjkl->j',int2el[:lumo,:lumo,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('dckl,cdjkl->j',int2el[:lumo,:lumo,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for b in range(lumo):
+ for i in range(lumo,num_orb):
+ x1 =torch.einsum('jcd,kl->cdjkl',int2el[i,lumo:num_orb,:lumo,:lumo],int2el[lumo:num_orb,lumo:num_orb,b,a])
+ x2 =torch.einsum('jcd,lk->cdjkl',int2el[i,lumo:num_orb,:lumo,:lumo],int2el[lumo:num_orb,lumo:num_orb,b,a])
+ x3 =torch.einsum('jcd,kl->cdjkl',int2el[lumo:num_orb,i,:lumo,:lumo],int2el[lumo:num_orb,lumo:num_orb,b,a])
+ x4 =torch.einsum('jcd,lk->cdjkl',int2el[lumo:num_orb,i,:lumo,:lumo],int2el[lumo:num_orb,lumo:num_orb,b,a])
+ y1 = -2*x1+4*x2+4*x3-2*x4
+ y2 = +4*x1-2*x2-2*x3+4*x4
+ e = (noe[a]+noe[b]+noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None]-noe[None,None,lumo:num_orb,None,None]-noe[i])*(noe[a]+noe[b]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])
+ ee[a,b,i-lumo,:] += 0.0625 * (torch.einsum('cdkl,cdjkl->j',int2el[:lumo,:lumo,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('dckl,cdjkl->j',int2el[:lumo,:lumo,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for b in range(lumo):
+ for i in range(lumo,num_orb):
+ x1 =torch.einsum('klc,jd->cdjkl',int2el[lumo:num_orb,lumo:num_orb,a,:lumo],int2el[i,lumo:num_orb,b,:lumo])
+ x2 =torch.einsum('klc,jd->cdjkl',int2el[lumo:num_orb,lumo:num_orb,a,:lumo],int2el[lumo:num_orb,i,b,:lumo])
+ x3 =torch.einsum('lkc,jd->cdjkl',int2el[lumo:num_orb,lumo:num_orb,a,:lumo],int2el[i,lumo:num_orb,b,:lumo])
+ x4 =torch.einsum('lkc,jd->cdjkl',int2el[lumo:num_orb,lumo:num_orb,a,:lumo],int2el[lumo:num_orb,i,b,:lumo])
+ y1 = +2*x1-4*x2-4*x3+8*x4
+ y2 = -4*x1+8*x2+2*x3-4*x4
+ e = (noe[None,:lumo,None,None,None]+noe[b]+noe[:lumo,None,None,None,None]+noe[a]-noe[None,None,lumo:num_orb,None,None]-noe[i]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])*(noe[None,:lumo,None,None,None]+noe[b]-noe[None,None,lumo:num_orb,None,None]-noe[i])
+ ee[a,b,i-lumo,:] += -0.25 * (torch.einsum('cdkl,cdjkl->j',int2el[:lumo,:lumo,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('dckl,cdjkl->j',int2el[:lumo,:lumo,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for b in range(lumo):
+ for i in range(lumo,num_orb):
+ x1 =torch.einsum('klc,jd->cdjkl',int2el[lumo:num_orb,lumo:num_orb,b,:lumo],int2el[i,lumo:num_orb,a,:lumo])
+ x2 =torch.einsum('klc,jd->cdjkl',int2el[lumo:num_orb,lumo:num_orb,b,:lumo],int2el[lumo:num_orb,i,a,:lumo])
+ x3 =torch.einsum('lkc,jd->cdjkl',int2el[lumo:num_orb,lumo:num_orb,b,:lumo],int2el[i,lumo:num_orb,a,:lumo])
+ x4 =torch.einsum('lkc,jd->cdjkl',int2el[lumo:num_orb,lumo:num_orb,b,:lumo],int2el[lumo:num_orb,i,a,:lumo])
+ y1 = -4*x1+2*x2+8*x3-4*x4
+ y2 = +8*x1-4*x2-4*x3+2*x4
+ e = (noe[None,:lumo,None,None,None]+noe[a]+noe[:lumo,None,None,None,None]+noe[b]-noe[None,None,lumo:num_orb,None,None]-noe[i]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])*(noe[None,:lumo,None,None,None]+noe[a]-noe[None,None,lumo:num_orb,None,None]-noe[i])
+ ee[a,b,i-lumo,:] += -0.25 * (torch.einsum('cdkl,cdjkl->j',int2el[:lumo,:lumo,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('dckl,cdjkl->j',int2el[:lumo,:lumo,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for b in range(lumo):
+ for i in range(lumo,num_orb):
+ x1 =torch.einsum('kc,jld->cdjkl',int2el[i,lumo:num_orb,a,:lumo],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x2 =torch.einsum('kc,ljd->cdjkl',int2el[i,lumo:num_orb,a,:lumo],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x3 =torch.einsum('kc,jld->cdjkl',int2el[lumo:num_orb,i,a,:lumo],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x4 =torch.einsum('kc,ljd->cdjkl',int2el[lumo:num_orb,i,a,:lumo],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ y1 = +16*x1-8*x2-8*x3+4*x4
+ y2 = -8*x1+4*x2+4*x3-2*x4
+ e = (noe[None,:lumo,None,None,None]+noe[b]+noe[:lumo,None,None,None,None]+noe[a]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None,None]-noe[None,None,None,lumo:num_orb,None]-noe[i])*(noe[None,:lumo,None,None,None]+noe[b]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None,None])
+ ee[a,b,i-lumo,:] += 1.0 * (torch.einsum('cdkl,cdjkl->j',int2el[:lumo,:lumo,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('dckl,cdjkl->j',int2el[:lumo,:lumo,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for b in range(lumo):
+ for i in range(lumo,num_orb):
+ x1 =torch.einsum('kc,jld->cdjkl',int2el[i,lumo:num_orb,b,:lumo],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x2 =torch.einsum('kc,ljd->cdjkl',int2el[i,lumo:num_orb,b,:lumo],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x3 =torch.einsum('kc,jld->cdjkl',int2el[lumo:num_orb,i,b,:lumo],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x4 =torch.einsum('kc,ljd->cdjkl',int2el[lumo:num_orb,i,b,:lumo],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ y1 = -8*x1+4*x2+4*x3-2*x4
+ y2 = +4*x1-2*x2-2*x3+4*x4
+ e = (noe[None,:lumo,None,None,None]+noe[a]+noe[:lumo,None,None,None,None]+noe[b]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None,None]-noe[None,None,None,lumo:num_orb,None]-noe[i])*(noe[None,:lumo,None,None,None]+noe[a]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None,None])
+ ee[a,b,i-lumo,:] += 1.0 * (torch.einsum('cdkl,cdjkl->j',int2el[:lumo,:lumo,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('dckl,cdjkl->j',int2el[:lumo,:lumo,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for b in range(lumo):
+ for i in range(lumo,num_orb):
+ x1 =torch.einsum('jc,kld->cdjkl',int2el[i,lumo:num_orb,a,:lumo],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x2 =torch.einsum('jc,lkd->cdjkl',int2el[i,lumo:num_orb,a,:lumo],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x3 =torch.einsum('jc,kld->cdjkl',int2el[lumo:num_orb,i,a,:lumo],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ x4 =torch.einsum('jc,lkd->cdjkl',int2el[lumo:num_orb,i,a,:lumo],int2el[lumo:num_orb,lumo:num_orb,b,:lumo])
+ y1 = +8*x1-4*x2-4*x3+2*x4
+ y2 = -4*x1+8*x2+2*x3-4*x4
+ e = (noe[None,:lumo,None,None,None]+noe[b]+noe[:lumo,None,None,None,None]+noe[a]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None]-noe[None,None,lumo:num_orb,None,None]-noe[i])*(noe[None,:lumo,None,None,None]+noe[b]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])
+ ee[a,b,i-lumo,:] += -0.25 * (torch.einsum('cdkl,cdjkl->j',int2el[:lumo,:lumo,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('dckl,cdjkl->j',int2el[:lumo,:lumo,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for b in range(lumo):
+ for i in range(lumo,num_orb):
+ x1 =torch.einsum('jc,kld->cdjkl',int2el[i,lumo:num_orb,b,:lumo],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x2 =torch.einsum('jc,lkd->cdjkl',int2el[i,lumo:num_orb,b,:lumo],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x3 =torch.einsum('jc,kld->cdjkl',int2el[lumo:num_orb,i,b,:lumo],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ x4 =torch.einsum('jc,lkd->cdjkl',int2el[lumo:num_orb,i,b,:lumo],int2el[lumo:num_orb,lumo:num_orb,a,:lumo])
+ y1 = -4*x1+2*x2+8*x3-4*x4
+ y2 = +2*x1-4*x2-4*x3+8*x4
+ e = (noe[None,:lumo,None,None,None]+noe[a]+noe[:lumo,None,None,None,None]+noe[b]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None]-noe[None,None,lumo:num_orb,None,None]-noe[i])*(noe[None,:lumo,None,None,None]+noe[a]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])
+ ee[a,b,i-lumo,:] += -0.25 * (torch.einsum('cdkl,cdjkl->j',int2el[:lumo,:lumo,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('dckl,cdjkl->j',int2el[:lumo,:lumo,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for b in range(lumo):
+ for i in range(lumo,num_orb):
+ x1 =torch.einsum('kl,jcd->cdjkl',int2el[lumo:num_orb,lumo:num_orb,a,b],int2el[i,lumo:num_orb,:lumo,:lumo])
+ x2 =torch.einsum('kl,jcd->cdjkl',int2el[lumo:num_orb,lumo:num_orb,a,b],int2el[lumo:num_orb,i,:lumo,:lumo])
+ x3 =torch.einsum('lk,jcd->cdjkl',int2el[lumo:num_orb,lumo:num_orb,a,b],int2el[i,lumo:num_orb,:lumo,:lumo])
+ x4 =torch.einsum('lk,jcd->cdjkl',int2el[lumo:num_orb,lumo:num_orb,a,b],int2el[lumo:num_orb,i,:lumo,:lumo])
+ y1 = +4*x1-2*x2-2*x3+4*x4
+ y2 = -2*x1+4*x2+4*x3-2*x4
+ e = (noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]+noe[b]+noe[a]-noe[None,None,lumo:num_orb,None,None]-noe[i]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])*(noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]-noe[None,None,lumo:num_orb,None,None]-noe[i])
+ ee[a,b,i-lumo,:] += 0.0625 * (torch.einsum('cdkl,cdjkl->j',int2el[:lumo,:lumo,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('dckl,cdjkl->j',int2el[:lumo,:lumo,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for b in range(lumo):
+ for i in range(lumo,num_orb):
+ x1 =torch.einsum('kl,jcd->cdjkl',int2el[lumo:num_orb,lumo:num_orb,b,a],int2el[i,lumo:num_orb,:lumo,:lumo])
+ x2 =torch.einsum('kl,jcd->cdjkl',int2el[lumo:num_orb,lumo:num_orb,b,a],int2el[lumo:num_orb,i,:lumo,:lumo])
+ x3 =torch.einsum('lk,jcd->cdjkl',int2el[lumo:num_orb,lumo:num_orb,b,a],int2el[i,lumo:num_orb,:lumo,:lumo])
+ x4 =torch.einsum('lk,jcd->cdjkl',int2el[lumo:num_orb,lumo:num_orb,b,a],int2el[lumo:num_orb,i,:lumo,:lumo])
+ y1 = -2*x1+4*x2+4*x3-2*x4
+ y2 = +4*x1-2*x2-2*x3+4*x4
+ e = (noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]+noe[a]+noe[b]-noe[None,None,lumo:num_orb,None,None]-noe[i]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,None,lumo:num_orb,None])*(noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]-noe[None,None,lumo:num_orb,None,None]-noe[i])
+ ee[a,b,i-lumo,:] += 0.0625 * (torch.einsum('cdkl,cdjkl->j',int2el[:lumo,:lumo,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('dckl,cdjkl->j',int2el[:lumo,:lumo,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for b in range(lumo):
+ for i in range(lumo,num_orb):
+ x1 =torch.einsum('k,jlcd->cdjkl',int2el[i,lumo:num_orb,a,b],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x2 =torch.einsum('k,ljcd->cdjkl',int2el[i,lumo:num_orb,a,b],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x3 =torch.einsum('k,jlcd->cdjkl',int2el[lumo:num_orb,i,a,b],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x4 =torch.einsum('k,ljcd->cdjkl',int2el[lumo:num_orb,i,a,b],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ y1 = +8*x1-4*x2-4*x3+2*x4
+ y2 = -4*x1+8*x2+2*x3-4*x4
+ e = (noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]+noe[b]+noe[a]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None,None]-noe[None,None,None,lumo:num_orb,None]-noe[i])*(noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None,None])
+ ee[a,b,i-lumo,:] += -0.25 * (torch.einsum('cdkl,cdjkl->j',int2el[:lumo,:lumo,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('dckl,cdjkl->j',int2el[:lumo,:lumo,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for a in range(lumo):
+ for b in range(lumo):
+ for i in range(lumo,num_orb):
+ x1 =torch.einsum('k,jlcd->cdjkl',int2el[i,lumo:num_orb,b,a],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x2 =torch.einsum('k,ljcd->cdjkl',int2el[i,lumo:num_orb,b,a],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x3 =torch.einsum('k,jlcd->cdjkl',int2el[lumo:num_orb,i,b,a],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ x4 =torch.einsum('k,ljcd->cdjkl',int2el[lumo:num_orb,i,b,a],int2el[lumo:num_orb,lumo:num_orb,:lumo,:lumo])
+ y1 = -4*x1+2*x2+8*x3-4*x4
+ y2 = +2*x1-4*x2-4*x3+8*x4
+ e = (noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]+noe[a]+noe[b]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None,None]-noe[None,None,None,lumo:num_orb,None]-noe[i])*(noe[None,:lumo,None,None,None]+noe[:lumo,None,None,None,None]-noe[None,None,None,None,lumo:num_orb]-noe[None,None,lumo:num_orb,None,None])
+ ee[a,b,i-lumo,:] += -0.25 * (torch.einsum('cdkl,cdjkl->j',int2el[:lumo,:lumo,lumo:num_orb,lumo:num_orb],y1/e)+torch.einsum('dckl,cdjkl->j',int2el[:lumo,:lumo,lumo:num_orb,lumo:num_orb],y2/e))
+
+ for i in range(lumo,num_orb):
+ for j in range(lumo,num_orb):
+ for a in range(lumo):
+ for b in range(lumo):
+ e1 = e1 + ee[a,b,i-lumo,j-lumo]*int2el[a,b,i,j]/(noe[a]+noe[b]-noe[i]-noe[j])
+ #amp = ee
+
+ #np.save('mp4_ee.npy', ee.cpu().numpy())
+ amp = torch.einsum('ijab,ijab->ijab', ee, 1/(noe[:lumo,None,None,None]+noe[None,:lumo,None,None]-noe[None,None,lumo:num_orb,None]-noe[None,None,None,lumo:num_orb]))
+
+ return e1.cpu().numpy(), amp.cpu().numpy()
+
+
+def main():
+ fwfn = sys.argv[1]
+ ffci = sys.argv[2]
+
+ # load orbital information
+ with h5py.File(fwfn, 'r') as hf:
+ typ_orb, num_orb, num_prt, num_nuc = hf['BASIC'][:]
+ noon = hf['NOON'][:]
+ noe = hf['NOE'][:]
+
+ # load 2-ele terms
+ int2el = np.load(ffci)
+
+ # check lumo
+ lumo = int(round(np.sum(noon)/2))
+ if lumo == num_orb:
+ print("Fully occupied, no need for MP4")
+ if num_orb > len(int2el):
+ print("FCIDUMP only has " + str(len(int2el)) + " orbitals, while WFN gives " + str(num_orb) + " orbitals, use FCIDUMP instead")
+ num_orb = len(int2el)
+
+ # calculate MP3 energy
+ t1 = time.time()
+ gpu = torch.device("cuda:0")
+ int2el =torch.tensor(int2el, device=gpu).float()
+ noe =torch.tensor(noe, device=gpu).float()
+
+ emp4, amp = calcu_mp4(num_orb, lumo, noe, int2el, gpu)
+ print(time.time()-t1)
+ print(emp4)
+
+ np.save('mp4_amp.npy', amp)
+
+if __name__ == "__main__":
+ main()
diff --git a/codes/eneden/prepare_Ajb.cpu.py b/codes/eneden/prepare_Ajb.cpu.py
new file mode 100644
index 0000000..6e40749
--- /dev/null
+++ b/codes/eneden/prepare_Ajb.cpu.py
@@ -0,0 +1,294 @@
+import numpy as np
+import sys
+import os
+import re
+import h5py
+import quadpy as qd
+from rho_calcu import *
+import multiprocessing
+import tqdm
+import time
+'''
+from pycuda import driver, compiler, autoinit
+import pycuda.gpuarray as gpuarray
+import skcuda.linalg as culi
+import skcuda.misc as cumi
+from pycuda.elementwise import ElementwiseKernel
+from skcuda import cublas
+
+cusqrt = ElementwiseKernel(
+ "float *x, float *r",
+ "r[i] = sqrt(x[i])",
+ "cuda_sqrt")
+'''
+
+def pycuda_sqrt(a_gpu):
+ b_gpu = gpuarray.empty_like(a_gpu)
+ cusqrt(a_gpu, b_gpu)
+ return b_gpu
+
+def trs_lgd(g_lgd_o):
+ return np.divide(g_lgd_o, 1-g_lgd_o)
+
+def gen_grid():
+ # r
+ lgd = qd.line_segment.gauss_legendre(100)
+ g_lgd, w_lgd = lgd.points, lgd.weights
+ # change from (-1,1) to (0,1) for weight, to (0,+inf) for grid
+ g_lgd_o = (g_lgd+1)/2
+ g_lgd = trs_lgd(g_lgd_o)
+ w_lgd *= 0.5
+
+ # theta & phi
+ lbd = qd.sphere.lebedev_019()
+ g_lbd, w_lbd = lbd.points, lbd.weights
+
+ grid = np.outer(g_lgd, g_lbd).reshape(-1,3)
+ wgt = np.outer(w_lgd, w_lbd).reshape(-1)
+
+ return g_lgd_o, g_lgd, grid, wgt
+
+def reduce_coord(posc, exp, num_prt):
+ # construct tile matrx
+ epsi = np.tile(exp, (num_prt,1))
+ epsj = epsi.T
+ # weighted exponents
+ eps = np.add(epsi, epsj)
+ ks = np.divide(epsi * epsj, eps)
+
+ epsi_ci = np.tile(np.multiply(posc, exp[:,np.newaxis]), (num_prt,1,1))
+ epsj_cj = np.transpose(epsi_ci, (1,0,2))
+ # weighted position of center
+ wposc = np.divide(np.add(epsi_ci, epsj_cj), eps[:,:,np.newaxis])
+
+ return eps, ks, wposc
+
+def calcu_prtxprt_exp(g_lgd, rpt, eps_ij):
+ prtxprt_exp = np.exp(-eps_ij*np.power(g_lgd,2))
+ # repeat rpt times for all spherical terms
+ prtxprt_exp = np.repeat(prtxprt_exp, rpt)
+
+ return prtxprt_exp
+
+def calcu_prtxprt_power(dpos_i, dpos_j, t_i, t_j):
+
+ return np.power(dpos_i[:,0], quant[t_i,0]) * np.power(dpos_i[:,1], quant[t_i,1]) * np.power(dpos_i[:,2], quant[t_i,2]) * np.power(dpos_j[:,0], quant[t_j,0]) * np.power(dpos_j[:,1], quant[t_j,1]) * np.power(dpos_j[:,2], quant[t_j,2])
+
+def calcu_coef(g_lgd, g_lgd_o, rpt):
+ coef = np.divide(np.power(g_lgd,2), np.power(1-g_lgd_o,2))
+ coef = np.repeat(coef, rpt)
+
+ return coef
+
+def calcu_prtxprt(grid, g_lgd, g_lgd_o, wgt, typ_i, typ_j, eps_ij, ks_ij, posc_i, posc_j, wposc_ij):
+ dpos_i = np.subtract(grid, posc_i-wposc_ij)
+ dpos_j = np.subtract(grid, posc_j-wposc_ij)
+
+ # calculate number of spherical terms
+ rpt = len(wgt)/len(g_lgd)
+
+ # calculate exponent term
+ prtxprt_exp = calcu_prtxprt_exp(g_lgd, rpt, eps_ij)
+
+ # calculate polynomial terms
+ prtxprt_power = calcu_prtxprt_power(dpos_i, dpos_j, typ_i, typ_j)
+
+ # calculate integral coeficient
+ coef = calcu_coef(g_lgd, g_lgd_o, rpt)
+
+ # calculate exponent term outside the integration
+ out_exp = np.exp(-ks_ij*np.power(np.linalg.norm(posc_i-posc_j),2))
+
+ # calculate prtxprt
+ prtxprt = wgt * coef * prtxprt_exp * prtxprt_power * 4 * np.pi * out_exp
+
+ return prtxprt
+
+def quad_int_rg(grid, rg, wposc, num_prt, gi):
+ # transform rg coordinates
+ rg = rg - wposc
+
+ # to save the memory, we iterate it with row of num_prt
+ for p in range(num_prt):
+ # calculate r-rg, grid*3 num_prt*num_prt*grid*3
+ r_rg_p = np.linalg.norm(grid-rg[p,:,np.newaxis,:], axis=-1)
+ #r_rg_p[r_rg_p == 0] = 1e-8
+
+ # calculate overlap
+ #global ovlp_prt_rg_grid
+ ovlp_prt_rg_grid[gi*num_prt*num_prt+p*num_prt:gi*num_prt*num_prt+(p+1)*num_prt] = np.sum(np.divide(prtxprt[p], r_rg_p), axis=-1)
+
+
+def gpu_kernel(grid, sub_rg, sub_prtxprt):
+ grid_gpu = gpuarray.to_gpu(np.asarray(grid, np.float32))
+ sub_rg_gpu = gpuarray.to_gpu(np.asarray(sub_rg, np.float32))
+ sub_prtxprt_gpu = gpuarray.to_gpu(np.asarray(sub_prtxprt, np.float32))
+
+ # to save memory, we overwrite in each calculation
+ # norm
+ sub_rg_gpu = cumi.subtract(grid_gpu, sub_rg_gpu)
+ tmp_gpu = cumi.multiply(sub_rg_gpu, sub_rg_gpu)
+ tmp_gpu = cumi.sum(tmp_gpu, axis=1)
+ tmp_gpu = pycuda_sqrt(tmp_gpu)
+ tmp_gpu = culi.transpose(cumi.div_matvec(culi.transpose(sub_rg_gpu), tmp_gpu, axis=1))
+
+ tmp_gpu[tmp_gpu == 0] = 1e-8
+
+ # sum(div)
+ tmp_gpu = cumi.sum(cumi.divide(sub_prtxprt_gpu, tmp_gpu), axis=-1)
+
+ return tmp_gpu.get()
+
+def quad_int_rg_gpu(prtxprt, grid, rg, wposc, num_prt):
+ # transform rg coordinates
+ rg = rg - wposc
+
+ # to save the memory, we iterate it with row of num_prt
+ ovlp_prt_rg = np.empty((num_prt, num_prt))
+ for p in range(num_prt):
+ # calculate in gpu
+ ovlp_prt_rg[p] = gpu_kernel(grid, rg[p,:,np.newaxis,:], prtxprt[p])
+
+ return ovlp_prt_rg
+
+def check_lumo(num_orb, noon):
+ lumo = int(round(np.sum(noon)/2))
+ if lumo == num_orb:
+ print("Fully occupied, no need for MP2")
+
+ return lumo
+
+def calcu_eden_mp2(num_orb, lumo, noe, int2el, wfn, A):
+ e = np.zeros((len(wfn)))
+ for i in range(lumo):
+ for j in range(lumo):
+ for a in range(lumo,num_orb):
+ for b in range(lumo,num_orb):
+ ijab = int2el[i,j,a,b]
+ ijba = int2el[i,j,b,a]
+ e = e + (wfn[:,i]*wfn[:,a]*A[:,j,b]) * (2*ijab - ijba)/(noe[i]+noe[j]-noe[a]-noe[b])
+
+ return e
+
+fwfn = sys.argv[1]
+ffci = sys.argv[2]
+frg = sys.argv[3]
+fsel = sys.argv[4]
+fout = sys.argv[5]
+
+# load wave functions from h5py
+with h5py.File(fwfn, 'r') as hf:
+ typ_orb, num_orb, num_prt, num_nuc = hf['BASIC'][:]
+ pos = hf['POS'][:]
+ cassign = hf['CASSIGN'][:]
+ tassign = hf['TASSIGN'][:]
+ exp = hf['EXP'][:]
+ noon = hf['NOON'][:]
+ noe = hf['NOE'][:]
+ nocoef = hf['NOCOEF'][:]
+
+# load 2-ele integration fcidump from npy
+#int2el = np.load(ffci)
+
+# load standard grid from npz
+rg_grid = np.load(frg)['GRID']
+rg_wfn = np.load(frg)['WFN']
+rg_wgt = np.load(frg)['WGT']
+
+# load index selection of rg grid
+try:
+ rg_sel = np.load(fsel)
+except:
+ try:
+ num = int(fsel)
+ if num == 0:
+ rg_sel = range(len(rg_grid))
+ elif num == -1:
+ print("### debug mode ###")
+ rg_sel = range(10)
+ else:
+ rg_sel = range(num)
+ except:
+ start, end = map(int, fsel.split(','))
+ rg_sel = range(start, end)
+
+# fill the type with quantum number -> 35 * [n,m,l]
+quant = quant_fill().astype(int)
+
+# construct grid from Legendre quadrature Lebedev sphere quadrature
+g_lgd_o, g_lgd, grid, wgt = gen_grid()
+
+# combine two exponents into one based on the weighted position of center
+posc = np.array([pos[cassign[i]-1] for i in range(num_prt)])
+eps, ks, wposc = reduce_coord(posc, exp, num_prt)
+
+
+typ = tassign - 1
+# prepare for overlap for each point (prt_i(r)*prt_j(r)) for grid
+prtxprt = np.empty((num_prt, num_prt, len(grid)), dtype=np.float32)
+for i in range(num_prt):
+ for j in range(i+1):
+ prtxprt[i,j] = calcu_prtxprt(grid, g_lgd, g_lgd_o, wgt, typ[i], typ[j], eps[i,j], ks[i,j], posc[i], posc[j], wposc[i,j])
+ prtxprt[j,i] = prtxprt[i,j]
+
+# integrate primitive overlap at rg point (sum prt_i(r)*prt_j(r)/(r-rg))
+'''
+# serial
+ovlp_prt_rg_grid = np.empty((len(rg_grid), num_prt, num_prt))
+for g in range(len(rg_grid)):
+ ovlp_prt_rg_grid[g] = quad_int_rg(prtxprt, grid, rg_grid[g], wposc, num_prt)
+'''
+
+# mp
+# define a globally shared array
+#ovlp_prt_rg_grid = np.empty((len(rg_sel)*num_prt*num_prt))
+ovlp_prt_rg_grid = multiprocessing.Array('f', np.empty((len(rg_sel)*num_prt*num_prt)))
+
+grid = np.asarray(grid, np.float32)
+prtxprt = np.asarray(prtxprt, np.float32)
+rg_grid = np.asarray(rg_grid, np.float32)
+wposc = np.asarray(wposc, np.float32)
+with multiprocessing.Pool(processes=8) as pool:
+ pool.starmap(quad_int_rg, tqdm.tqdm([(grid, rg_grid[rg_sel[gi]], wposc, num_prt, gi) for gi in range(len(rg_sel))]))
+
+del grid
+del prtxprt
+del rg_grid
+del wposc
+
+ovlp_prt_rg_grid = np.array(ovlp_prt_rg_grid).reshape(-1,num_prt,num_prt)
+
+
+
+# transform to NO basis (c*ovlp*c^T)
+ovlp_no_rg_grid = np.matmul(np.matmul(nocoef, ovlp_prt_rg_grid), nocoef.T)
+
+
+np.save('Ajb_' + str(fout), ovlp_no_rg_grid)
+
+# get the lumo, if fully occupied (lumo is num_orb) return error
+lumo = check_lumo(num_orb, noon)
+
+# load 2-ele integration fcidump from npy
+int2el = np.asarray(np.load(ffci), dtype=np.float32)
+
+
+eden_mp2 = calcu_eden_mp2(num_orb, lumo, noe, int2el, rg_wfn[rg_sel], ovlp_no_rg_grid)
+
+#print(eden_mp2)
+
+np.save(fout, eden_mp2)
+print(np.sum(np.multiply(eden_mp2,rg_wgt[rg_sel])))
+
+
+
+
+
+
+
+
+
+
+
+
+
diff --git a/codes/eneden/prepare_Ajb.gpu.py b/codes/eneden/prepare_Ajb.gpu.py
new file mode 100644
index 0000000..1d241f3
--- /dev/null
+++ b/codes/eneden/prepare_Ajb.gpu.py
@@ -0,0 +1,320 @@
+import numpy as np
+import sys
+import os
+import re
+import h5py
+import quadpy as qd
+from rho_calcu import *
+import multiprocessing
+import tqdm
+import time
+
+from pycuda import driver, compiler, autoinit
+import pycuda.gpuarray as gpuarray
+import skcuda.linalg as culi
+import skcuda.misc as cumi
+from pycuda.elementwise import ElementwiseKernel
+from skcuda import cublas
+from scipy.spatial.transform import Rotation as rot3d
+
+cusqrt = ElementwiseKernel(
+ "float *x, float *r",
+ "r[i] = sqrt(x[i])",
+ "cuda_sqrt")
+
+def pycuda_sqrt(a_gpu):
+ b_gpu = gpuarray.empty_like(a_gpu)
+ cusqrt(a_gpu, b_gpu)
+ return b_gpu
+
+def trs_lgd(g_lgd_o):
+ return np.divide(g_lgd_o, 1-g_lgd_o)
+
+def gen_grid():
+ # r
+ lgd = qd.line_segment.gauss_legendre(100)
+ g_lgd, w_lgd = lgd.points, lgd.weights
+ # change from (-1,1) to (0,1) for weight, to (0,+inf) for grid
+ g_lgd_o = (g_lgd+1)/2
+ g_lgd = trs_lgd(g_lgd_o)
+ w_lgd *= 0.5
+
+ # theta & phi
+ lbd = qd.sphere.lebedev_019()
+ g_lbd, w_lbd = lbd.points, lbd.weights
+
+ grid = np.outer(g_lgd, g_lbd).reshape(-1,3)
+ wgt = np.outer(w_lgd, w_lbd).reshape(-1)
+
+ return g_lgd_o, g_lgd, grid, wgt
+
+def reduce_coord(posc, exp, num_prt):
+ # construct tile matrx
+ epsi = np.tile(exp, (num_prt,1))
+ epsj = epsi.T
+ # weighted exponents
+ eps = np.add(epsi, epsj)
+ ks = np.divide(epsi * epsj, eps)
+
+ epsi_ci = np.tile(np.multiply(posc, exp[:,np.newaxis]), (num_prt,1,1))
+ epsj_cj = np.transpose(epsi_ci, (1,0,2))
+ # weighted position of center
+ wposc = np.divide(np.add(epsi_ci, epsj_cj), eps[:,:,np.newaxis])
+
+ return eps, ks, wposc
+
+def calcu_prtxprt_exp(g_lgd, rpt, eps_ij):
+ prtxprt_exp = np.exp(-eps_ij*np.power(g_lgd,2))
+ # repeat rpt times for all spherical terms
+ prtxprt_exp = np.repeat(prtxprt_exp, rpt)
+
+ return prtxprt_exp
+
+def calcu_prtxprt_power(dpos_i, dpos_j, t_i, t_j):
+
+ return np.power(dpos_i[:,0], quant[t_i,0]) * np.power(dpos_i[:,1], quant[t_i,1]) * np.power(dpos_i[:,2], quant[t_i,2]) * np.power(dpos_j[:,0], quant[t_j,0]) * np.power(dpos_j[:,1], quant[t_j,1]) * np.power(dpos_j[:,2], quant[t_j,2])
+
+def calcu_coef(g_lgd, g_lgd_o, rpt):
+ coef = np.divide(np.power(g_lgd,2), np.power(1-g_lgd_o,2))
+ coef = np.repeat(coef, rpt)
+
+ return coef
+
+def calcu_prtxprt(grid, g_lgd, g_lgd_o, wgt, typ_i, typ_j, eps_ij, ks_ij, posc_i, posc_j, wposc_ij):
+ dpos_i = np.subtract(grid, posc_i-wposc_ij)
+ dpos_j = np.subtract(grid, posc_j-wposc_ij)
+
+ # calculate number of spherical terms
+ rpt = len(wgt)/len(g_lgd)
+
+ # calculate exponent term
+ prtxprt_exp = calcu_prtxprt_exp(g_lgd, rpt, eps_ij)
+
+ # calculate polynomial terms
+ prtxprt_power = calcu_prtxprt_power(dpos_i, dpos_j, typ_i, typ_j)
+
+ # calculate integral coeficient
+ coef = calcu_coef(g_lgd, g_lgd_o, rpt)
+
+ # calculate exponent term outside the integration
+ out_exp = np.exp(-ks_ij*np.power(np.linalg.norm(posc_i-posc_j),2))
+
+ # calculate prtxprt
+ prtxprt = wgt * coef * prtxprt_exp * prtxprt_power * 4 * np.pi * out_exp
+
+ return prtxprt
+
+def quad_int_rg(prtxprt, grid, rg, wposc, num_prt):
+ # transform rg coordinates
+ rg = rg - wposc
+
+ # to save the memory, we iterate it with row of num_prt
+ ovlp_prt_rg = np.empty((num_prt, num_prt))
+ for p in range(num_prt):
+ # calculate r-rg, grid*3 num_prt*num_prt*grid*3
+ r_rg_p = np.linalg.norm(grid-rg[p,:,np.newaxis,:], axis=-1)
+ r_rg_p[r_rg_p == 0] = 1e-8
+
+ # calculate overlap
+ ovlp_prt_rg[p] = np.sum(np.divide(prtxprt[p], r_rg_p), axis=-1)
+
+ return ovlp_prt_rg
+
+def gpu_kernel(grid_gpu, sub_rg, sub_prtxprt_gpu, l):
+
+ sub_rg_gpu = gpuarray.to_gpu(np.asarray(sub_rg, np.float32))
+
+ # to save memory, we overwrite in each calculation
+ # norm
+ tmp_gpu = cumi.add_matvec(grid_gpu, -sub_rg_gpu)
+ tmp_gpu = tmp_gpu.reshape(-1,3)
+ tmp_gpu = cumi.multiply(tmp_gpu, tmp_gpu)
+ tmp_gpu = cumi.sum(tmp_gpu, axis=-1)
+ tmp_gpu = pycuda_sqrt(tmp_gpu)
+
+ tmp_gpu = culi.transpose(tmp_gpu.reshape(-1,l))
+
+ tmp_gpu = cumi.sum(cumi.divide(sub_prtxprt_gpu, tmp_gpu), axis=-1)
+
+ tmp = tmp_gpu.get()
+
+ sub_rg_gpu.gpudata.free()
+ tmp_gpu.gpudata.free()
+
+ return tmp
+
+def quad_int_rg_gpu(prtxprt_gpu, grid_gpu, rg, wposc, num_prt, ind, s):
+ # transform rg coordinates
+ # now rg is also num_prt*num_prt*3
+ rg = rg - wposc
+ rg = rg.reshape(-1,3)
+
+ # calculate in gpu
+ ovlp_prt_rg = gpu_kernel(grid_gpu, rg[ind[s]].reshape(-1), prtxprt_gpu, len(ind[s]))
+
+ return ovlp_prt_rg
+
+def split_array(prtxprt, spt, num_prt):
+ ind = np.split(np.array(range(num_prt*num_prt)), spt)
+ #ind3 = np.split(np.array(range(num_prt*num_prt*3)), spt)
+
+ prtxprt_list = []
+ for s in range(spt):
+ tmp = prtxprt[ind[s]]
+ prtxprt_list.append(tmp)
+
+ return ind, prtxprt_list
+
+def check_lumo(num_orb, noon):
+ lumo = int(round(np.sum(noon)/2))
+ if lumo == num_orb:
+ print("Fully occupied, no need for MP2")
+
+ return lumo
+
+def calcu_eden_mp2(num_orb, lumo, noe, int2el, wfn, A):
+ e = np.zeros((len(wfn)))
+ for i in range(lumo):
+ for j in range(lumo):
+ for a in range(lumo,num_orb):
+ for b in range(lumo,num_orb):
+ ijab = int2el[i,j,a,b]
+ ijba = int2el[i,j,b,a]
+ e = e + (wfn[:,i]*wfn[:,a]*A[:,j,b]) * (2*ijab - ijba)/(noe[i]+noe[j]-noe[a]-noe[b])
+
+ return e
+
+
+fwfn = sys.argv[1]
+ffci = sys.argv[2]
+frg = sys.argv[3]
+fsel = sys.argv[4]
+fout = sys.argv[5]
+
+# load wave functions from h5py
+with h5py.File(fwfn, 'r') as hf:
+ typ_orb, num_orb, num_prt, num_nuc = hf['BASIC'][:]
+ pos = hf['POS'][:]
+ cassign = hf['CASSIGN'][:]
+ tassign = hf['TASSIGN'][:]
+ exp = hf['EXP'][:]
+ noon = hf['NOON'][:]
+ noe = hf['NOE'][:]
+ nocoef = hf['NOCOEF'][:]
+
+# load 2-ele integration fcidump from npy
+#int2el = np.load(ffci)
+
+# load standard grid from npz
+rg_grid = np.load(frg)['GRID']
+rg_wfn = np.load(frg)['WFN']
+rg_wgt = np.load(frg)['WGT']
+
+# load index selection of rg grid
+try:
+ rg_sel = np.load(fsel)
+except:
+ try:
+ num = int(fsel)
+ if num == 0:
+ rg_sel = range(len(rg_grid))
+ else:
+ rg_sel = range(len(num))
+ except:
+ start, end = map(int, fsel.split(','))
+ rg_sel = range(start,end)
+
+# fill the type with quantum number -> 35 * [n,m,l]
+quant = quant_fill().astype(int)
+
+# construct grid from Legendre quadrature Lebedev sphere quadrature
+g_lgd_o, g_lgd, grid, wgt = gen_grid()
+
+# rotate the grid to prevent overlap with rg
+
+rx = rot3d.from_euler('x', 5, degrees=True)
+ry = rot3d.from_euler('y', 5, degrees=True)
+rz = rot3d.from_euler('z', 5, degrees=True)
+r = rx * ry * rz
+grid = r.apply(grid)
+
+# combine two exponents into one based on the weighted position of center
+posc = np.array([pos[cassign[i]-1] for i in range(num_prt)])
+eps, ks, wposc = reduce_coord(posc, exp, num_prt)
+
+
+typ = tassign - 1
+# prepare for overlap for each point (prt_i(r)*prt_j(r)) for grid
+prtxprt = np.empty((num_prt, num_prt, len(grid)), dtype=np.float32)
+for i in range(num_prt):
+ for j in range(i+1):
+ prtxprt[i,j] = calcu_prtxprt(grid, g_lgd, g_lgd_o, wgt, typ[i], typ[j], eps[i,j], ks[i,j], posc[i], posc[j], wposc[i,j])
+ prtxprt[j,i] = prtxprt[i,j]
+
+# integrate primitive overlap at rg point (sum prt_i(r)*prt_j(r)/(r-rg))
+
+# gpu
+# wposc is num_prt*num_prt*3
+# grid_ext is grid*(num_prt*num_prt*3)
+# all in FP32
+spt = 1
+
+grid = np.asarray(grid, np.float32)
+prtxprt = np.asarray(prtxprt, np.float32)
+#grid_ext = np.tile(grid, (1,num_prt*num_prt)) # largest array 14600*3*np^2*4 nytes
+grid_ext = np.tile(grid, (1, int(num_prt*num_prt/spt)))
+
+#grid_ext = np.ascontiguousarray(grid_ext, dtype=np.float32)
+prtxprt = prtxprt.reshape(-1, len(grid))
+
+ind, prtxprt_list = split_array(prtxprt, spt, num_prt)
+
+del grid
+#del grid_ext
+del prtxprt
+
+culi.init()
+ovlp_prt_rg_grid = np.empty((len(rg_sel), num_prt*num_prt), np.float32)
+grid_gpu = gpuarray.to_gpu(grid_ext)
+for s in range(spt):
+ prtxprt_gpu = gpuarray.to_gpu(prtxprt_list[s])
+ #grid_gpu = gpuarray.to_gpu(grid_list[s])
+ ovlp_prt_rg_grid_s = []
+ for gi in tqdm.tqdm(range(len(rg_sel))):
+ g = rg_sel[gi]
+ ovlp_prt_rg_grid[gi,ind[s]] = quad_int_rg_gpu(prtxprt_gpu, grid_gpu, rg_grid[g], wposc, num_prt, ind, s)
+ prtxprt_gpu.gpudata.free()
+
+ # release the memory by setting to a number
+ prtxprt_list[s] = 0
+ #grid_list[s] = 0
+
+grid_gpu.gpudata.free()
+
+
+ovlp_prt_rg_grid = ovlp_prt_rg_grid.reshape(-1, num_prt, num_prt)
+
+'''
+# mp
+culi.init()
+with multiprocessing.Pool(processes=1) as pool:
+ ovlp_prt_rg_grid = pool.starmap(quad_int_rg_gpu, tqdm.tqdm([(prtxprt, grid, rg_grid[g], wposc, num_prt) for g in rg_sel]))
+ovlp_prt_rg_grid = np.array(ovlp_prt_rg_grid)
+'''
+
+# transform to NO basis (c*ovlp*c^T)
+ovlp_no_rg_grid = np.matmul(np.matmul(nocoef, ovlp_prt_rg_grid), nocoef.T)
+
+
+# get the lumo, if fully occupied (lumo is num_orb) return error
+lumo = check_lumo(num_orb, noon)
+
+# load 2-ele integration fcidump from npy
+int2el = np.load(ffci)
+int2el = np.float32(int2el)
+
+eden_mp2 = calcu_eden_mp2(num_orb, lumo, noe, int2el, rg_wfn[rg_sel], ovlp_no_rg_grid)
+
+#print(eden_mp2)
+
+np.save(fout, eden_mp2)
diff --git a/codes/eneden/rho_calcu.py b/codes/eneden/rho_calcu.py
new file mode 100644
index 0000000..aa9637c
--- /dev/null
+++ b/codes/eneden/rho_calcu.py
@@ -0,0 +1,218 @@
+import numpy as np
+import os
+import sys
+import h5py
+import itertools
+
+def quant_fill():
+ quant = np.empty((35,3))
+
+ quant[0,0]=0;quant[0,1]=0;quant[0,2]=0;
+
+ quant[1,0]=1;quant[1,1]=0;quant[1,2]=0;
+ quant[2,0]=0;quant[2,1]=1;quant[2,2]=0;
+ quant[3,0]=0;quant[3,1]=0;quant[3,2]=1;
+
+ quant[4,0]=2;quant[4,1]=0;quant[4,2]=0;
+ quant[5,0]=0;quant[5,1]=2;quant[5,2]=0;
+ quant[6,0]=0;quant[6,1]=0;quant[6,2]=2;
+ quant[7,0]=1;quant[7,1]=1;quant[7,2]=0;
+ quant[8,0]=1;quant[8,1]=0;quant[8,2]=1;
+ quant[9,0]=0;quant[9,1]=1;quant[9,2]=1;
+
+ quant[10,0]=3;quant[10,1]=0;quant[10,2]=0;
+ quant[11,0]=0;quant[11,1]=3;quant[11,2]=0;
+ quant[12,0]=0;quant[12,1]=0;quant[12,2]=3;
+ quant[13,0]=2;quant[13,1]=1;quant[13,2]=0;
+ quant[14,0]=2;quant[14,1]=0;quant[14,2]=1;
+ quant[15,0]=0;quant[15,1]=2;quant[15,2]=1;
+ quant[16,0]=1;quant[16,1]=2;quant[16,2]=0;
+ quant[17,0]=1;quant[17,1]=0;quant[17,2]=2;
+ quant[18,0]=0;quant[18,1]=1;quant[18,2]=2;
+ quant[19,0]=1;quant[19,1]=1;quant[19,2]=1;
+
+ quant[20,0]=4;quant[20,1]=0;quant[20,2]=0;
+ quant[21,0]=0;quant[21,1]=4;quant[21,2]=0;
+ quant[22,0]=0;quant[22,1]=0;quant[22,2]=4;
+ quant[23,0]=3;quant[23,1]=1;quant[23,2]=0;
+ quant[24,0]=3;quant[24,1]=0;quant[24,2]=1;
+ quant[25,0]=1;quant[25,1]=3;quant[25,2]=0;
+ quant[26,0]=0;quant[26,1]=3;quant[26,2]=1;
+ quant[27,0]=1;quant[27,1]=0;quant[27,2]=3;
+ quant[28,0]=0;quant[28,1]=1;quant[28,2]=3;
+ quant[29,0]=2;quant[29,1]=2;quant[29,2]=0;
+ quant[30,0]=2;quant[30,1]=0;quant[30,2]=2;
+ quant[31,0]=0;quant[31,1]=2;quant[31,2]=2;
+ quant[32,0]=2;quant[32,1]=1;quant[32,2]=1;
+ quant[33,0]=1;quant[33,1]=2;quant[33,2]=1;
+ quant[34,0]=1;quant[34,1]=1;quant[34,2]=2;
+
+ return quant
+
+def calcu_prt_power(dots, dpos, max_nlm):
+ # 3*nlm(power)*dim(grid)
+ prt_power = np.ones(([3, max_nlm+1] + list(dots)))
+ for a in range(3):
+ dpos_a = dpos[:,:,:,a]
+ for nlm in range(1, max_nlm+1): # nlm=0 are all initiated as ones
+ prt_power[a,nlm] = np.power(dpos_a, nlm)
+
+ return prt_power
+
+def calcu_prt_exp(dots, dpos, exp_c):
+ # len(exp_c)*dim(grid)
+ prt_exp = np.empty(([len(exp_c)] + list(dots)))
+ dpos_norm = np.linalg.norm(dpos, axis=-1)
+ for ei in range(len(exp_c)):
+ prt_exp[ei] = np.exp(-exp_c[ei]*np.power(dpos_norm,2))
+
+ return prt_exp
+
+def calcu_prt(grid, dots, quant, pos_c, typ_c, exp_c):
+ dpos = np.subtract(grid, pos_c)
+ dpos[dpos == 0] = 1e-8
+ # calculate exponent term for pos_c
+ prt_exp = calcu_prt_exp(dots, dpos, exp_c)
+
+ # precalculate all possible polynomial terms for pos_c
+ max_nlm = max([q for t in typ_c for q in quant[t]])
+ prt_power = calcu_prt_power(dots, dpos, max_nlm)
+
+ # calculate primitives
+ prt_c = np.empty(([len(typ_c)] + list(dots)))
+ for ti in range(len(typ_c)):
+ t = typ_c[ti]
+ prt_c[ti] = prt_power[0,quant[t,0]] * prt_power[1,quant[t,1]] * prt_power[2,quant[t,2]] * prt_exp[ti]
+
+ # calculate gradients of primitives (grdrho(x)=[nx/(xi-xA)-2epi*(xi-xA)]*rho)
+ grdprt_c = np.empty(([len(typ_c),3] + list(dots)))
+ grd = np.empty(([len(typ_c),3] + list(dots)))
+ for dim in range(3):
+ for ti in range(len(typ_c)):
+ t = typ_c[ti]
+ tmp = np.divide(quant[t,dim], dpos[:,:,:,dim])
+ grd[ti,dim] = np.subtract(tmp, 2 * exp_c[ti] * dpos[:,:,:,dim])
+ grdprt_c[ti,dim] = grd[ti,dim] * prt_c[ti]
+
+ # calculate sec gradients of primitives grd2rho(x)
+ grd2prt_c = np.empty(([len(typ_c),3,3] + list(dots)))
+ for dim1 in range(3):
+ for dim2 in range(3):
+ for ti in range(len(typ_c)):
+ t = typ_c[ti]
+ tmp = -np.divide(quant[t,dim], np.power(dpos[:,:,:,dim],2))
+ if dim1 == dim2:
+ grd2prt_c[ti,dim1,dim2] = np.add(np.subtract(tmp, 2 * exp_c[ti]) * prt_c[ti], grd[ti,dim2] * grdprt_c[ti,dim1])
+ else:
+ grd2prt_c[ti,dim1,dim2] = grd[ti,dim2] * grdprt_c[ti,dim1]
+
+ #print(dpos.dtype)
+
+ return prt_c, grdprt_c, grd2prt_c
+
+
+def main():
+ fwfn = sys.argv[1]
+ start, end = list(map(float, sys.argv[2:5])), list(map(float, sys.argv[5:8]))
+ inc = float(sys.argv[8])
+
+
+ # load wave functions from h5py
+ with h5py.File(fwfn, 'r') as hf:
+ typ_orb, num_orb, num_prt, num_nuc = hf['BASIC'][:]
+ pos = hf['POS'][:]
+ cassign = hf['CASSIGN'][:]
+ tassign = hf['TASSIGN'][:]
+ exp = hf['EXP'][:]
+ noon = hf['NOON'][:]
+ noe = hf['NOE'][:]
+ nocoef = hf['NOCOEF'][:]
+
+ # we are using numpy array to do every operation
+
+ # construct real space position
+ xx,yy,zz = np.meshgrid(np.arange(start[0],end[0]+inc,inc), np.arange(start[1],end[1]+inc,inc), np.arange(start[2],end[2]+inc,inc))
+ grid = np.concatenate((np.expand_dims(xx,axis=-1), np.expand_dims(yy,axis=-1), np.expand_dims(zz,axis=-1)), axis=-1)
+ dots = grid.shape[:-1]
+
+ # assign positions to primitives -> a nested center-type list
+ # e.g. [1,1,1,1,2,2,2] [1,1,2,3,1,1,2] -> [[1,1,2,3],[1,1,2]]
+ # same with nested center-exponet list
+ ct_list = [[] for _ in range(len(set(cassign)))]
+ ce_list = [[] for _ in range(len(set(cassign)))]
+ for i in range(len(cassign)):
+ ct_list[cassign[i]-1].append(tassign[i]-1) # tassign[i]-1 to correspond to quant_fill()
+ ce_list[cassign[i]-1].append(exp[i])
+
+
+ # fill the type with quantum number -> 35 * [n,m,l]
+ quant = quant_fill().astype(int)
+
+ # check the nonzero occ
+ if np.min(noon) == 0:
+ unoccmo = next(list(noon).index(o) for o in list(noon) if o==0)
+ else:
+ unoccmo = num_orb
+
+
+ # calculate for every center(atom) the primitive (dpd: atom)
+ prt = np.empty(([0] + list(dots))) # initiate a matrix with unknown dim of concatenate axis for center(atom)
+ grdprt = np.empty(([0,3] + list(dots)))
+ grd2prt = np.empty(([0,3,3] + list(dots)))
+ for c in range(num_nuc):
+ prt_c, grdprt_c, grd2prt_c = calcu_prt(grid, dots, quant, pos[c], ct_list[c], ce_list[c]) # this is primitives per atom
+ prt, grdprt, grd2prt = np.append(prt, prt_c, axis=0), np.append(grdprt, grdprt_c, axis=0), np.append(grd2prt, grd2prt_c, axis=0)
+
+ # summation of the primitives based on nocoef and no
+ # prt in dimension num_prt * dim(grid)
+ # grdprt in dimension num_prt * dim(grid) * 3
+ norho = np.empty([unoccmo] + list(dots))
+ nogrdrho = np.empty([unoccmo,3] + list(dots))
+ nogrd2rho = np.empty([unoccmo,3,3] + list(dots))
+
+ for n in range(unoccmo):
+ # rho #
+ prtwfn = np.multiply(nocoef[n][:,np.newaxis,np.newaxis,np.newaxis], prt)
+ norho[n] = noon[n] * np.power(np.sum(prtwfn, axis=0), 2)
+ # grd #
+ grdprtwfn = np.multiply(nocoef[n][:,np.newaxis,np.newaxis,np.newaxis,np.newaxis], grdprt)
+ nogrdrho[n] = 2 * noon[n] * (np.multiply(np.sum(prtwfn, axis=0), np.sum(grdprtwfn, axis=0)))
+ # grd2 #
+ grd2prtwfn = np.multiply(nocoef[n][:,np.newaxis,np.newaxis,np.newaxis,np.newaxis,np.newaxis], grd2prt)
+ tmp1 = np.multiply(np.sum(prtwfn, axis=0), np.sum(grd2prtwfn, axis=0))
+ grdwfn = np.sum(grdprtwfn, axis=0)
+ tmp2 = np.empty([3,3] + list(dots))
+ for dim1 in range(3):
+ for dim2 in range(3):
+ tmp2[dim1,dim2] = grdwfn[dim1] * grdwfn[dim2]
+ nogrd2rho[n] = 2 * noon[n] * np.add(tmp1, tmp2)
+
+ del prtwfn
+ del grdprtwfn
+ del grd2prtwfn
+
+ rho = np.sum(norho, axis=0)
+ del norho
+ grdrho = np.sum(nogrdrho, axis=0)
+ del nogrdrho
+ grd2rho = np.sum(nogrd2rho, axis=0)
+ del nogrd2rho
+
+ print(rho)
+ print(grdrho[2])
+ print(grd2rho[0,0] + grd2rho[1,1] + grd2rho[2,2])
+
+ # calculate eigen values
+ dig_grd2rho = np.empty(list(dots) + [3])
+ for i,j,k in itertools.product(range(dots[0]), range(dots[1]), range(dots[2])):
+ w, _ = np.linalg.eig(grd2rho[:,:,i,j,k])
+ dig_grd2rho[i,j,k] = np.sort(w)
+
+ print('\n')
+ print(dig_grd2rho)
+ print(np.sum(dig_grd2rho, axis=-1))
+
+
+if __name__ == "__main__":
+ main()
+
diff --git a/codes/prep/Becke_grid.py b/codes/prep/Becke_grid.py
new file mode 100644
index 0000000..3d99278
--- /dev/null
+++ b/codes/prep/Becke_grid.py
@@ -0,0 +1,122 @@
+import numpy as np
+import sys
+import os
+import re
+import h5py
+import quadpy as qd
+from rho_calcu import *
+
+def mkdir(d):
+ try:
+ os.stat(d)
+ except:
+ os.mkdir(d)
+
+def trs_lgd(x):
+ return (x+1)*5
+
+def calcu_coef(g_lgd, rpt):
+ coef = np.power(g_lgd,2)
+ coef = np.repeat(coef, rpt)
+
+ return coef
+
+def gen_grid():
+ # r
+ lgd = qd.line_segment.gauss_legendre(200)
+ g_lgd, w_lgd = lgd.points, lgd.weights
+ # change from (0,10) to (-1,1) for weight
+ g_lgd = trs_lgd(g_lgd)
+ w_lgd *= 5 # dx = 5dx'
+
+ # theta & phi
+ lbd = qd.sphere.lebedev_031()
+ g_lbd, w_lbd = lbd.points, lbd.weights
+
+ grid = np.outer(g_lgd, g_lbd).reshape(-1,3)
+ wgt = np.outer(w_lgd, w_lbd).reshape(-1)
+ coef = calcu_coef(g_lgd, len(g_lbd))
+
+ return g_lgd, grid, coef * wgt
+
+def calcu_nu(muAB, aAB, r): # recursion r times
+ if r == 0:
+ return muAB + aAB*(1-np.power(muAB,2))
+ else:
+ nuAB = calcu_nu(muAB, aAB, r-1)
+ return nuAB*(1.5-0.5*np.power(nuAB,2))
+
+def Becke_scheme(grid, pos, num_nuc, chi):
+ iwgt = np.empty((num_nuc, len(grid)))
+ for gA in range(num_nuc):
+ grid_A = np.add(grid, pos[gA])
+ nuAB = - np.ones((num_nuc, num_nuc, len(grid))) # initiate with -1 so 0.5*(1-nuAB)=1 does not change the product
+
+ for A in range(num_nuc):
+ rA = np.linalg.norm(np.subtract(grid_A, pos[A]), axis=-1)
+
+ for B in range(num_nuc):
+ if B is A:
+ continue
+ rB = np.linalg.norm(np.subtract(grid_A, pos[B]), axis=-1)
+ rAB = np.linalg.norm(pos[A] - pos[B])
+ muAB = np.subtract(rA, rB) / rAB
+ chiAB = chi[A] / chi[B]
+ aAB = 0.25*(1-np.power(chiAB,2)) / chiAB
+ nuAB[A,B] = calcu_nu(muAB, aAB, r)
+
+ # now calculate pA, we only interest in weight of gA (grid on A) on nuclear A
+ pA = np.prod(0.5*(1-nuAB), axis=1)
+ iwgt[gA] = np.divide(pA[gA], np.sum(pA, axis=0))
+
+ return iwgt
+
+
+
+fwfn = sys.argv[1]
+fchi = sys.argv[2]
+r = int(sys.argv[3])
+
+# load wave functions from h5py
+with h5py.File(fwfn, 'r') as hf:
+ _, _, _, num_nuc = hf['BASIC'][:]
+ pos = hf['POS'][:]
+
+try:
+ num_nuc = int(sys.argv[4])
+except:
+ print('use all atoms as integration centers')
+
+# load chi number for each atom
+chi = np.loadtxt(fchi)
+
+# construct grid from Legendre quadrature Lebedev sphere quadrature on (0,0,0)
+_, grid, coef_wgt = gen_grid()
+
+
+# shift the grid to every nuclear position
+# save the grid
+Becke_grid = []
+for n in range(num_nuc):
+ Becke_grid.extend(np.add(grid, pos[n]))
+Becke_grid = np.array(Becke_grid)
+np.save('Becke_grid.npy', Becke_grid)
+
+# generate integration weight according to the grid position to each nuclear (Becke's scheme)
+# iwgt: num_nuc * len(grid)
+iwgt = Becke_scheme(grid, pos, num_nuc, chi)
+
+# save the overall weight
+Becke_wgt = []
+for n in range(num_nuc):
+ Becke_wgt.extend(np.multiply(coef_wgt, iwgt[n]))
+Becke_wgt = 4 * np.pi * np.array(Becke_wgt)
+np.save('Becke_wgt.npy', Becke_wgt)
+
+#print(Becke_grid.shape)
+#print(Becke_wgt.shape)
+
+print(str(len(grid)) + ' * ' + str(num_nuc) + ' Becke grids are generated!')
+
+
+
diff --git a/codes/prep/__pycache__/rho_calcu.cpython-37.pyc b/codes/prep/__pycache__/rho_calcu.cpython-37.pyc
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diff --git a/codes/prep/mdf_hdf5_molden.py b/codes/prep/mdf_hdf5_molden.py
new file mode 100644
index 0000000..eae1784
--- /dev/null
+++ b/codes/prep/mdf_hdf5_molden.py
@@ -0,0 +1,32 @@
+import numpy as np
+import sys
+import os
+import re
+import h5py
+
+def ene(lines):
+ pattern = r'Ene=(.*)'
+ noe = re.findall(pattern, lines, re.MULTILINE)
+ noe = np.array([float(e.strip()) for e in noe])
+
+ return noe
+
+name_hf = sys.argv[1]
+name_e = sys.argv[2]
+
+typ_orb = 0
+
+with open(name_e, 'r') as f:
+ noe = ene(f.read())
+ print(noe)
+
+# modify hdf5 file
+with h5py.File(name_hf, 'r+') as hf:
+ data = hf['NOE']
+ _, num_orb, _, _ = hf['BASIC'][:]
+ if num_orb < len(noe):
+ print('molden file has ' + str(len(noe)) + ' orbitals, but wfn file only has ' + str(num_orb) + ' orbitals, use only ' + str(num_orb) + '.')
+ noe = noe[:num_orb]
+ data[...] = noe
+
+
diff --git a/codes/prep/molden2aim.exe b/codes/prep/molden2aim.exe
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diff --git a/codes/prep/read_fcidump-psi4.py b/codes/prep/read_fcidump-psi4.py
new file mode 100644
index 0000000..ee45355
--- /dev/null
+++ b/codes/prep/read_fcidump-psi4.py
@@ -0,0 +1,103 @@
+import numpy as np
+import sys
+import os
+import re
+import h5py
+import mmap
+
+
+def orb(line):
+ pattern = r'=(.*?),'
+ num_orb = re.search(pattern, line).group(1).strip()
+ print(num_orb)
+
+ return int(num_orb)
+
+def find_start2el(inf):
+ pattern = r'END'
+ lines = next(inf.index(i) for i in inf if re.search(pattern, i) is not None)
+ print(int(lines) + 1)
+
+ return int(lines) + 1
+
+def find_end2el(inf):
+ pattern = r'(\s+)1(\s+)1(\s+)0(\s+)0(\s+)'
+ rinf = inf[::-1]
+ rlines = next(rinf.index(i) for i in rinf if re.search(pattern, i) is not None)
+ lines = len(inf)-1-rlines
+ print(int(lines) - 1)
+
+ return int(lines) - 1
+
+
+ffci = sys.argv[1]
+
+ffci = open(ffci, 'rb')
+
+
+# load the whole file
+fmapped = mmap.mmap(ffci.fileno(), 0, access=mmap.ACCESS_READ)
+#mapped = fmapped.readlines()
+inf = []
+for line in iter(fmapped.readline, b""):
+ inf.append(line.decode('utf-8'))
+'''
+
+inf = ffci.readlines()
+'''
+#print(inf)
+
+nline = 1
+
+# get number of primitives
+num_orb = orb(inf[nline])
+
+# find the line of "/", next line is first 2-ele terms
+start2el = find_start2el(inf)
+
+# find the line of last 2-ele terms
+end2el = find_end2el(inf)
+
+#print(str(start2el))
+#print(str(end2el))
+
+# assigne the region of 2-ele and 1-ele terms
+list2el = inf[start2el:end2el+1]
+#print(start2el)
+#print(end2el)
+list1el = inf[end2el+1:-1]
+
+# feed the value to matrix
+int2el = np.zeros((num_orb,num_orb,num_orb,num_orb), dtype=np.float32)
+#print(int2el.shape)
+for t in list2el:
+ i,a,j,b = [x-1 for x in map(int, t.split()[1:])]
+ val = t.split()[0]
+ int2el[i,j,a,b] = val
+ int2el[i,b,a,j] = val
+ int2el[a,j,i,b] = val
+ int2el[a,b,i,j] = val
+ int2el[j,i,b,a] = val
+ int2el[b,i,j,a] = val
+ int2el[j,a,b,i] = val
+ int2el[b,a,j,i] = val
+
+int1el = np.zeros((num_orb,num_orb), dtype=np.float32)
+for t in list1el:
+ i,a,j,b = [x-1 for x in map(int, t.split()[1:])]
+ val = t.split()[0]
+ int1el[i,a] = val
+ int1el[a,i] = val
+
+# save it to npy
+#np.save(os.path.basename(ffci).split('.')[0] + '_int2el.npy',int2el)
+#np.save(os.path.basename(ffci).split('.')[0] + '_int1el.npy',int1el)
+np.save('FCIDUMP_int2el.npy',np.asarray(int2el, dtype=np.float32))
+
+
+#print(num_orb)
+#print(start2el)
+#print(end2el)
+
+
+
diff --git a/codes/prep/read_fcidump-psi4_mem.py b/codes/prep/read_fcidump-psi4_mem.py
new file mode 100644
index 0000000..cd4a31d
--- /dev/null
+++ b/codes/prep/read_fcidump-psi4_mem.py
@@ -0,0 +1,105 @@
+import numpy as np
+import sys
+import os
+import re
+import h5py
+import mmap
+
+
+def orb(line):
+ pattern = r'=(.*?),'
+ num_orb = re.search(pattern, line).group(1).strip()
+ print(num_orb)
+
+ return int(num_orb)
+
+def find_start2el(inf):
+ pattern = r'END'
+ lines = next(inf.index(i) for i in inf if re.search(pattern, i) is not None)
+ print(int(lines) + 1)
+
+ return int(lines) + 1
+
+def find_end2el(inf):
+ pattern = r'(\s+)1(\s+)1(\s+)0(\s+)0(\s+)'
+ rinf = inf[::-1]
+ rlines = next(rinf.index(i) for i in rinf if re.search(pattern, i) is not None)
+ lines = len(inf)-1-rlines
+ print(int(lines) - 1)
+
+ return int(lines) - 1
+
+
+ffci = sys.argv[1]
+
+ffci = open(ffci, 'rb')
+
+
+# load the whole file
+fmapped = mmap.mmap(ffci.fileno(), 0, access=mmap.ACCESS_READ)
+#mapped = fmapped.readlines()
+inf = []
+for line in iter(fmapped.readline, b""):
+ inf.append(line.decode('utf-8'))
+'''
+
+inf = ffci.readlines()
+'''
+#print(inf)
+
+nline = 1
+
+# get number of primitives
+num_orb = orb(inf[nline])
+
+# find the line of "/", next line is first 2-ele terms
+start2el = find_start2el(inf)
+
+# find the line of last 2-ele terms
+end2el = find_end2el(inf)
+
+#print(str(start2el))
+#print(str(end2el))
+
+# assigne the region of 2-ele and 1-ele terms
+list2el = inf[start2el:end2el+1]
+#print(start2el)
+#print(end2el)
+list1el = inf[end2el+1:-1]
+
+# feed the value to matrix
+int2el = np.zeros((num_orb,num_orb,num_orb,num_orb), dtype=np.float32)
+int2el_ex = np.zeros((num_orb,num_orb,num_orb,num_orb), dtype=np.float32)
+#print(int2el.shape)
+for t in list2el:
+ i,a,j,b = [x-1 for x in map(int, t.split()[1:])]
+ val = t.split()[0]
+ int2el[i,j,a,b] = val
+ int2el[i,b,a,j] = val
+ int2el[a,j,i,b] = val
+ int2el[a,b,i,j] = val
+ int2el[j,i,b,a] = val
+ int2el[b,i,j,a] = val
+ int2el[j,a,b,i] = val
+ int2el[b,a,j,i] = val
+
+
+int1el = np.zeros((num_orb,num_orb), dtype=np.float32)
+for t in list1el:
+ i,a,j,b = [x-1 for x in map(int, t.split()[1:])]
+ val = t.split()[0]
+ int1el[i,a] = val
+ int1el[a,i] = val
+
+# save it to npy
+#np.save(os.path.basename(ffci).split('.')[0] + '_int2el.npy',int2el)
+#np.save(os.path.basename(ffci).split('.')[0] + '_int1el.npy',int1el)
+np.save('FCIDUMP_int2el.npy',np.asarray(int2el, dtype=np.float32))
+
+
+#print(num_orb)
+#print(start2el)
+#print(end2el)
+
+
+
diff --git a/codes/prep/read_wfn.py b/codes/prep/read_wfn.py
new file mode 100644
index 0000000..ae9c1c4
--- /dev/null
+++ b/codes/prep/read_wfn.py
@@ -0,0 +1,133 @@
+import numpy as np
+import sys
+import os
+import re
+import h5py
+import collections
+
+
+def count(word, inf):
+ pattern = r".*" + word + r".*"
+ return sum(1 for line in inf if re.search(pattern, line))
+
+def basic(line):
+ line = line.split()
+ if line[0] == 'GAUSSIAN':
+ typ = 0
+ else:
+ print('Fail to recognize function type!')
+ return int(typ), int(line[1]), int(line[4]), int(line[6])
+
+def splitin3(s):
+ return [i[::-1] for i in re.findall('\w{1,3}', s[::-1])[::-1]]
+
+def center(inf, num_nuc, nline):
+ pos = []
+ for i in range(num_nuc):
+ line = inf[nline+i].replace('CENTRE', ' ').split()
+ #print(line[4:7])
+ pos.append(line[4:7])
+ return np.array(pos).astype(np.float)
+
+def flatten(l):
+ for el in l:
+ if isinstance(el, collections.Iterable) and not isinstance(el, (str, bytes)):
+ yield from flatten(el)
+ else:
+ yield el
+
+def assign(inf, item, num_prt):
+ num_item = count(item, inf)
+ arr = []
+ for i in range(num_item):
+ line = inf[nline+i].split()
+ arr.extend(line[len(item.split()):])
+
+ # to avoid no space between two number if more than 99 atoms
+ if item == 'CENTRE ASSIGNMENTS':
+ arr = [splitin3(s) if len(s)>3 else s for s in arr]
+ #print(str(arr).count(",")+1)
+ if any(isinstance(i, list) for i in arr): # check if arr is nested
+ arr = list(flatten(arr))
+ #print(len(arr))
+ #print(num_prt)
+ if len(arr) != num_prt:
+ print('error: numbers in ' + item + ' not equal to number of primitives')
+ return np.array(arr), num_item
+
+def orbital(inf, nline, lines, num_orb):
+ noon = []
+ noe = []
+ nocoef = []
+
+ for n in range(num_orb):
+ item = inf[nline].split()
+ noon.append(item[7])
+ noe.append(item[-1])
+ nline += 1
+
+ coefl = []
+ for i in range(lines):
+ coef = inf[nline+i].split()
+ coefl.extend(coef)
+ nocoef.append(coefl)
+ nline += lines
+
+ return np.array(noon).astype(np.float), np.array(noe).astype(np.float), np.array(nocoef).astype(np.float)
+
+
+wfn = sys.argv[1]
+
+fwfn = open(wfn, 'r')
+
+# load the whole file
+inf = fwfn.readlines()
+
+# modify the float numbers
+pattern = r'([0-9]+)D([\-|+][0-9])'
+inf = [re.sub(pattern, r"\1E\2", i) for i in inf]
+
+nline = 0
+
+# read the title
+title = inf[nline].strip()[0]
+name = os.path.basename(wfn).rsplit('.',1)[0] #+ '_' + title
+nline += 1
+
+# read type of orb., num of mol orb., num of prts, num of nuc.
+typ_orb, num_orb, num_prt, num_nuc = basic(inf[nline])
+nline += 1
+
+# read atom centers
+pos = center(inf, num_nuc, nline)
+nline += num_nuc
+
+# read center assignments and type assignments
+cassign, lines = assign(inf, 'CENTRE ASSIGNMENTS', num_prt)
+cassign = cassign.astype(np.int)
+nline += lines
+tassign, lines = assign(inf, 'TYPE ASSIGNMENTS', num_prt)
+tassign = tassign.astype(np.int)
+nline += lines
+exp, lines = assign(inf, 'EXPONENTS', num_prt)
+exp = exp.astype(np.float)
+nline += lines
+
+# read MOs (we still use the var lines)
+noon, noe, nocoef = orbital(inf, nline, lines, num_orb)
+
+fwfn.close()
+
+
+# sace to hdf5 file
+with h5py.File(name + '.h5', 'w') as hf:
+ hf.create_dataset("BASIC", data=np.array([typ_orb, num_orb, num_prt, num_nuc]))
+ hf.create_dataset("POS", data=pos)
+ hf.create_dataset("CASSIGN", data=cassign)
+ hf.create_dataset("TASSIGN", data=tassign)
+ hf.create_dataset("EXP", data=exp)
+ hf.create_dataset("NOON", data=noon)
+ hf.create_dataset("NOE", data=noe)
+ hf.create_dataset("NOCOEF", data=nocoef)
+
+
diff --git a/codes/prep/rho_Becke_grid.py b/codes/prep/rho_Becke_grid.py
new file mode 100644
index 0000000..16c4449
--- /dev/null
+++ b/codes/prep/rho_Becke_grid.py
@@ -0,0 +1,307 @@
+import numpy as np
+import os
+import sys
+import h5py
+import itertools
+import matplotlib.pyplot as plt
+from mpl_toolkits.mplot3d import Axes3D
+
+
+def quant_fill():
+ quant = np.empty((35,3))
+
+ quant[0,0]=0;quant[0,1]=0;quant[0,2]=0;
+
+ quant[1,0]=1;quant[1,1]=0;quant[1,2]=0;
+ quant[2,0]=0;quant[2,1]=1;quant[2,2]=0;
+ quant[3,0]=0;quant[3,1]=0;quant[3,2]=1;
+
+ quant[4,0]=2;quant[4,1]=0;quant[4,2]=0;
+ quant[5,0]=0;quant[5,1]=2;quant[5,2]=0;
+ quant[6,0]=0;quant[6,1]=0;quant[6,2]=2;
+ quant[7,0]=1;quant[7,1]=1;quant[7,2]=0;
+ quant[8,0]=1;quant[8,1]=0;quant[8,2]=1;
+ quant[9,0]=0;quant[9,1]=1;quant[9,2]=1;
+
+ quant[10,0]=3;quant[10,1]=0;quant[10,2]=0;
+ quant[11,0]=0;quant[11,1]=3;quant[11,2]=0;
+ quant[12,0]=0;quant[12,1]=0;quant[12,2]=3;
+ quant[13,0]=2;quant[13,1]=1;quant[13,2]=0;
+ quant[14,0]=2;quant[14,1]=0;quant[14,2]=1;
+ quant[15,0]=0;quant[15,1]=2;quant[15,2]=1;
+ quant[16,0]=1;quant[16,1]=2;quant[16,2]=0;
+ quant[17,0]=1;quant[17,1]=0;quant[17,2]=2;
+ quant[18,0]=0;quant[18,1]=1;quant[18,2]=2;
+ quant[19,0]=1;quant[19,1]=1;quant[19,2]=1;
+
+ quant[20,0]=4;quant[20,1]=0;quant[20,2]=0;
+ quant[21,0]=0;quant[21,1]=4;quant[21,2]=0;
+ quant[22,0]=0;quant[22,1]=0;quant[22,2]=4;
+ quant[23,0]=3;quant[23,1]=1;quant[23,2]=0;
+ quant[24,0]=3;quant[24,1]=0;quant[24,2]=1;
+ quant[25,0]=1;quant[25,1]=3;quant[25,2]=0;
+ quant[26,0]=0;quant[26,1]=3;quant[26,2]=1;
+ quant[27,0]=1;quant[27,1]=0;quant[27,2]=3;
+ quant[28,0]=0;quant[28,1]=1;quant[28,2]=3;
+ quant[29,0]=2;quant[29,1]=2;quant[29,2]=0;
+ quant[30,0]=2;quant[30,1]=0;quant[30,2]=2;
+ quant[31,0]=0;quant[31,1]=2;quant[31,2]=2;
+ quant[32,0]=2;quant[32,1]=1;quant[32,2]=1;
+ quant[33,0]=1;quant[33,1]=2;quant[33,2]=1;
+ quant[34,0]=1;quant[34,1]=1;quant[34,2]=2;
+
+ return quant
+
+def calcu_prt_power(num_grid, dpos, max_nlm):
+ # 3*nlm(power)*num_grid
+ prt_power = np.ones(([3, max_nlm+1] + [num_grid]))
+ for a in range(3):
+ dpos_a = dpos[:,a]
+ for nlm in range(1, max_nlm+1): # nlm=0 are all initiated as ones
+ prt_power[a,nlm] = np.power(dpos_a, nlm)
+
+ return prt_power
+
+def calcu_prt_exp(num_grid, dpos, exp_c):
+ # len(exp_c)*num_grid
+ prt_exp = np.empty(([len(exp_c)] + [num_grid]))
+ dpos_norm = np.linalg.norm(dpos, axis=-1)
+ for ei in range(len(exp_c)):
+ prt_exp[ei] = np.exp(-exp_c[ei]*np.power(dpos_norm,2))
+
+ return prt_exp
+
+def calcu_prt(grid, num_grid, quant, pos_c, typ_c, exp_c):
+ dpos = np.subtract(grid, pos_c)
+ dpos[dpos == 0] = 1e-8
+ # calculate exponent term for pos_c
+ prt_exp = calcu_prt_exp(num_grid, dpos, exp_c)
+
+ # precalculate all possible polynomial terms for pos_c
+ max_nlm = max([q for t in typ_c for q in quant[t]])
+ prt_power = calcu_prt_power(num_grid, dpos, max_nlm)
+
+ # calculate primitives
+ prt_c = np.empty(([len(typ_c)] + [num_grid]))
+ for ti in range(len(typ_c)):
+ t = typ_c[ti]
+ prt_c[ti] = prt_power[0,quant[t,0]] * prt_power[1,quant[t,1]] * prt_power[2,quant[t,2]] * prt_exp[ti]
+
+ # calculate gradients of primitives (grdrho(x)=[nx/(xi-xA)-2epi*(xi-xA)]*rho)
+ grdprt_c = np.empty(([len(typ_c),3] + [num_grid]))
+ grd = np.empty(([len(typ_c),3] + [num_grid]))
+ for dim in range(3):
+ for ti in range(len(typ_c)):
+ t = typ_c[ti]
+ tmp = np.divide(quant[t,dim], dpos[:,dim])
+ grd[ti,dim] = np.subtract(tmp, 2 * exp_c[ti] * dpos[:,dim])
+ grdprt_c[ti,dim] = grd[ti,dim] * prt_c[ti]
+
+ '''
+ # calculate sec gradients of primitives grd2rho(x)
+ grd2prt_c = np.empty(([len(typ_c),3,3] + [num_grid]))
+ for dim1 in range(3):
+ for dim2 in range(3):
+ for ti in range(len(typ_c)):
+ t = typ_c[ti]
+ tmp = -np.divide(quant[t,dim], np.power(dpos[:,dim],2))
+ if dim1 == dim2:
+ grd2prt_c[ti,dim1,dim2] = np.add(np.subtract(tmp, 2 * exp_c[ti]) * prt_c[ti], grd[ti,dim2] * grdprt_c[ti,dim1])
+ else:
+ grd2prt_c[ti,dim1,dim2] = grd[ti,dim2] * grdprt_c[ti,dim1]
+ '''
+
+ return prt_c, grdprt_c #, grd2prt_c
+
+def plot3d(grid):
+ fig = plt.figure()
+ ax = plt.axes(projection='3d')
+ ax.scatter3D(grid[:,0], grid[:,1], grid[:,2])
+ plt.show()
+
+def sel_shell(unoccmo, hf_occ, num_orb, sel_orb, noe):
+ if sel_orb == 'all':
+ mat = np.ones((unoccmo))
+ else:
+ sel_orb = int(sel_orb)
+ mat = np.zeros((unoccmo))
+ mat[hf_occ-sel_orb:] = np.ones((sel_orb+unoccmo-hf_occ))
+ '''
+ for i in range(unoccmo):
+ c = 0
+ for j in range(unoccmo, num_orb):
+ c += 1 / (noe[j] - noe[i])
+ mat[i] *= c
+ '''
+ #mat = mat / (noe[unoccmo] - noe[unoccmo-1])
+
+ print(mat)
+ return mat
+
+def calcu_grid(fwfn, grid, sel_orb, hf_occ):
+
+ num_grid = len(grid)
+
+ # load wave functions from h5py
+ with h5py.File(fwfn, 'r') as hf:
+ typ_orb, num_orb, num_prt, num_nuc = hf['BASIC'][:]
+ pos = hf['POS'][:]
+ cassign = hf['CASSIGN'][:]
+ tassign = hf['TASSIGN'][:]
+ exp = hf['EXP'][:]
+ noon = hf['NOON'][:]
+ noe = hf['NOE'][:]
+ nocoef = hf['NOCOEF'][:]
+
+ # assign positions to primitives -> a nested center-type list
+ # e.g. [1,1,1,1,2,2,2] [1,1,2,3,1,1,2] -> [[1,1,2,3],[1,1,2]]
+ # same with nested center-exponet list
+ ct_list = [[] for _ in range(len(set(cassign)))]
+ ce_list = [[] for _ in range(len(set(cassign)))]
+ #print(len(cassign))
+ #print(len(tassign))
+ for i in range(len(cassign)):
+ ct_list[cassign[i]-1].append(tassign[i]-1) # tassign[i]-1 to correspond to quant_fill()
+ ce_list[cassign[i]-1].append(exp[i])
+
+
+ # fill the type with quantum number -> 35 * [n,m,l]
+ quant = quant_fill().astype(int)
+
+ # check the nonzero occ
+ if np.min(noon) == 0:
+ unoccmo = next(list(noon).index(o) for o in list(noon) if o==0)
+ else:
+ unoccmo = num_orb
+
+ # select only the shell
+ shell = sel_shell(unoccmo, hf_occ, num_orb, sel_orb, noe)
+
+ # calculate for every center(atom) the primitive (dpd: atom)
+ prt = np.empty(([0] + [num_grid]), dtype=np.float32) # initiate a matrix with unknown dim of concatenate axis for center(atom)
+ grdprt = np.empty(([0,3] + [num_grid]), dtype=np.float32)
+ #grd2prt = np.empty(([0,3,3] + [num_grid]))
+ for c in range(num_nuc):
+ #prt_c, grdprt_c, grd2prt_c = calcu_prt(grid, num_grid, quant, pos[c], ct_list[c], ce_list[c]) # this is primitives per atom
+ prt_c, grdprt_c = calcu_prt(grid, num_grid, quant, pos[c], ct_list[c], ce_list[c])
+ #prt, grdprt, grd2prt = np.append(prt, prt_c, axis=0), np.append(grdprt, grdprt_c, axis=0), np.append(grd2prt, grd2prt_c, axis=0)
+ prt, grdprt = np.append(prt, prt_c, axis=0), np.append(grdprt, grdprt_c, axis=0)
+
+ np.save('prt.npy', prt)
+ np.save('grdprt.npy', grdprt)
+
+ print('Finish prt and grdprt calculations!')
+
+ # summation of the primitives based on nocoef and no
+ # prt in dimension num_prt * num_grid
+ # grdprt in dimension num_prt * 3 * num_grid
+ nowfn = np.empty([num_orb] + [num_grid])
+ norho = np.empty([unoccmo] + [num_grid])
+ nokin = np.empty([unoccmo] + [num_grid])
+ nogrdrho = np.empty([unoccmo,3] + [num_grid])
+ nogrd2rho = np.empty([unoccmo,3,3] + [num_grid])
+
+ # for nonzero occupied no
+ for n in range(unoccmo):
+ # rho & wfn #
+ prtwfn = np.multiply(nocoef[n][:,np.newaxis], prt)
+ nowfn[n] = np.sum(prtwfn, axis=0)
+ norho[n] = shell[n] * noon[n] * np.power(nowfn[n], 2)
+ # grd #
+ grdprtwfn = np.multiply(nocoef[n][:,np.newaxis,np.newaxis], grdprt)
+ nogrdrho[n] = 2 * shell[n] * noon[n] * (np.multiply(np.sum(prtwfn, axis=0), np.sum(grdprtwfn, axis=0)))
+ # kin #
+ nokin[n] = shell[n] * noon[n] * np.sum(np.power(np.sum(grdprtwfn, axis=0), 2), axis=0)
+ '''
+ # grd2 #
+ grd2prtwfn = np.multiply(nocoef[n][:,np.newaxis,np.newaxis,np.newaxis], grd2prt)
+ tmp1 = np.multiply(np.sum(prtwfn, axis=0), np.sum(grd2prtwfn, axis=0))
+ grdwfn = np.sum(grdprtwfn, axis=0)
+ tmp2 = np.empty([3,3] + [num_grid])
+ for dim1 in range(3):
+ for dim2 in range(3):
+ tmp2[dim1,dim2] = grdwfn[dim1] * grdwfn[dim2]
+ nogrd2rho[n] = 2 * shell[n] * noon[n] * np.add(tmp1, tmp2)
+ '''
+
+ # for zero occupied no
+ for n in range(unoccmo, num_orb):
+ # wfn #
+ prtwfn = np.multiply(nocoef[n][:,np.newaxis], prt)
+ nowfn[n] = np.sum(prtwfn, axis=0)
+
+ del prtwfn
+ del grdprtwfn
+ #del grd2prtwfn
+
+ rho = np.sum(norho, axis=0)
+ del norho
+ grdrho = np.sum(nogrdrho, axis=0)
+ del nogrdrho
+ kin = np.sum(nokin, axis=0)
+ del nokin
+ grd2rho = np.sum(nogrd2rho, axis=0)
+ del nogrd2rho
+
+
+ nrm_grdrho = np.linalg.norm(grdrho, axis=0)
+
+
+ # calculate grd2rho eigen values
+ dig_grd2rho = np.empty([num_grid] + [3])
+ for i in range(num_grid):
+ w, _ = np.linalg.eig(grd2rho[:,:,i])
+ dig_grd2rho[i] = np.sort(w)
+
+ '''
+ rg_grdrho = []
+ for i in range(num_grid):
+ rg_grdrho.append(grdrho[:,i])
+ rg_grdrho = np.array(rg_grdrho)
+ '''
+
+
+ # save grid points and their rho, gradrho, grad2rho
+ np.save('rho-' + sys.argv[1].split('/')[-1].split('.')[0] + '.npy', rho)
+ np.save('nrmgrdrho-' + sys.argv[1].split('/')[-1].split('.')[0] + '.npy', nrm_grdrho)
+ np.save('kin-' + sys.argv[1].split('/')[-1].split('.')[0] + '.npy', kin)
+ np.save('diglaprho-' + sys.argv[1].split('/')[-1].split('.')[0] + '.npy', dig_grd2rho)
+
+ np.savetxt('rho.dat', rho)
+ np.savetxt('nrmgrdrho.dat', nrm_grdrho)
+ np.savetxt('kin.dat', kin)
+ np.savetxt('diglaprho.dat', dig_grd2rho)
+
+ # plot 3d scattering of grid
+ # plot3d(rg_grid)
+
+ return rho, nowfn.T
+
+
+def main():
+ fwfn = sys.argv[1]
+ fgrid = sys.argv[2]
+ fwgt = sys.argv[3]
+ sel_orb = sys.argv[4]
+ hf_occ = int(sys.argv[5]) # in casci cases, we need to know lumo from hf occupation
+
+ with h5py.File(fwfn, 'r') as hf:
+ _, _, _, num_nuc = hf['BASIC'][:]
+
+ # load grids and weights
+ grid = np.load(fgrid)
+ wgt = np.load(fwgt)
+
+ # calculate rho grad lap on each grid
+ rho, wfn = calcu_grid(fwfn, grid, sel_orb, hf_occ)
+
+ # sum up all of them based on weight
+ wrho = np.sum(np.multiply(wgt, rho))
+
+ print('Integrated rho of of system' + ': ' + str(wrho))
+
+ # save grid points and their NO wfn
+ np.savez(sys.argv[1].split('/')[-1].split('.')[0] + '.npz', GRID=grid, WFN=wfn, WGT=wgt)
+
+if __name__ == "__main__":
+ main()
diff --git a/codes/prep/rho_calcu.py b/codes/prep/rho_calcu.py
new file mode 100644
index 0000000..aa9637c
--- /dev/null
+++ b/codes/prep/rho_calcu.py
@@ -0,0 +1,218 @@
+import numpy as np
+import os
+import sys
+import h5py
+import itertools
+
+def quant_fill():
+ quant = np.empty((35,3))
+
+ quant[0,0]=0;quant[0,1]=0;quant[0,2]=0;
+
+ quant[1,0]=1;quant[1,1]=0;quant[1,2]=0;
+ quant[2,0]=0;quant[2,1]=1;quant[2,2]=0;
+ quant[3,0]=0;quant[3,1]=0;quant[3,2]=1;
+
+ quant[4,0]=2;quant[4,1]=0;quant[4,2]=0;
+ quant[5,0]=0;quant[5,1]=2;quant[5,2]=0;
+ quant[6,0]=0;quant[6,1]=0;quant[6,2]=2;
+ quant[7,0]=1;quant[7,1]=1;quant[7,2]=0;
+ quant[8,0]=1;quant[8,1]=0;quant[8,2]=1;
+ quant[9,0]=0;quant[9,1]=1;quant[9,2]=1;
+
+ quant[10,0]=3;quant[10,1]=0;quant[10,2]=0;
+ quant[11,0]=0;quant[11,1]=3;quant[11,2]=0;
+ quant[12,0]=0;quant[12,1]=0;quant[12,2]=3;
+ quant[13,0]=2;quant[13,1]=1;quant[13,2]=0;
+ quant[14,0]=2;quant[14,1]=0;quant[14,2]=1;
+ quant[15,0]=0;quant[15,1]=2;quant[15,2]=1;
+ quant[16,0]=1;quant[16,1]=2;quant[16,2]=0;
+ quant[17,0]=1;quant[17,1]=0;quant[17,2]=2;
+ quant[18,0]=0;quant[18,1]=1;quant[18,2]=2;
+ quant[19,0]=1;quant[19,1]=1;quant[19,2]=1;
+
+ quant[20,0]=4;quant[20,1]=0;quant[20,2]=0;
+ quant[21,0]=0;quant[21,1]=4;quant[21,2]=0;
+ quant[22,0]=0;quant[22,1]=0;quant[22,2]=4;
+ quant[23,0]=3;quant[23,1]=1;quant[23,2]=0;
+ quant[24,0]=3;quant[24,1]=0;quant[24,2]=1;
+ quant[25,0]=1;quant[25,1]=3;quant[25,2]=0;
+ quant[26,0]=0;quant[26,1]=3;quant[26,2]=1;
+ quant[27,0]=1;quant[27,1]=0;quant[27,2]=3;
+ quant[28,0]=0;quant[28,1]=1;quant[28,2]=3;
+ quant[29,0]=2;quant[29,1]=2;quant[29,2]=0;
+ quant[30,0]=2;quant[30,1]=0;quant[30,2]=2;
+ quant[31,0]=0;quant[31,1]=2;quant[31,2]=2;
+ quant[32,0]=2;quant[32,1]=1;quant[32,2]=1;
+ quant[33,0]=1;quant[33,1]=2;quant[33,2]=1;
+ quant[34,0]=1;quant[34,1]=1;quant[34,2]=2;
+
+ return quant
+
+def calcu_prt_power(dots, dpos, max_nlm):
+ # 3*nlm(power)*dim(grid)
+ prt_power = np.ones(([3, max_nlm+1] + list(dots)))
+ for a in range(3):
+ dpos_a = dpos[:,:,:,a]
+ for nlm in range(1, max_nlm+1): # nlm=0 are all initiated as ones
+ prt_power[a,nlm] = np.power(dpos_a, nlm)
+
+ return prt_power
+
+def calcu_prt_exp(dots, dpos, exp_c):
+ # len(exp_c)*dim(grid)
+ prt_exp = np.empty(([len(exp_c)] + list(dots)))
+ dpos_norm = np.linalg.norm(dpos, axis=-1)
+ for ei in range(len(exp_c)):
+ prt_exp[ei] = np.exp(-exp_c[ei]*np.power(dpos_norm,2))
+
+ return prt_exp
+
+def calcu_prt(grid, dots, quant, pos_c, typ_c, exp_c):
+ dpos = np.subtract(grid, pos_c)
+ dpos[dpos == 0] = 1e-8
+ # calculate exponent term for pos_c
+ prt_exp = calcu_prt_exp(dots, dpos, exp_c)
+
+ # precalculate all possible polynomial terms for pos_c
+ max_nlm = max([q for t in typ_c for q in quant[t]])
+ prt_power = calcu_prt_power(dots, dpos, max_nlm)
+
+ # calculate primitives
+ prt_c = np.empty(([len(typ_c)] + list(dots)))
+ for ti in range(len(typ_c)):
+ t = typ_c[ti]
+ prt_c[ti] = prt_power[0,quant[t,0]] * prt_power[1,quant[t,1]] * prt_power[2,quant[t,2]] * prt_exp[ti]
+
+ # calculate gradients of primitives (grdrho(x)=[nx/(xi-xA)-2epi*(xi-xA)]*rho)
+ grdprt_c = np.empty(([len(typ_c),3] + list(dots)))
+ grd = np.empty(([len(typ_c),3] + list(dots)))
+ for dim in range(3):
+ for ti in range(len(typ_c)):
+ t = typ_c[ti]
+ tmp = np.divide(quant[t,dim], dpos[:,:,:,dim])
+ grd[ti,dim] = np.subtract(tmp, 2 * exp_c[ti] * dpos[:,:,:,dim])
+ grdprt_c[ti,dim] = grd[ti,dim] * prt_c[ti]
+
+ # calculate sec gradients of primitives grd2rho(x)
+ grd2prt_c = np.empty(([len(typ_c),3,3] + list(dots)))
+ for dim1 in range(3):
+ for dim2 in range(3):
+ for ti in range(len(typ_c)):
+ t = typ_c[ti]
+ tmp = -np.divide(quant[t,dim], np.power(dpos[:,:,:,dim],2))
+ if dim1 == dim2:
+ grd2prt_c[ti,dim1,dim2] = np.add(np.subtract(tmp, 2 * exp_c[ti]) * prt_c[ti], grd[ti,dim2] * grdprt_c[ti,dim1])
+ else:
+ grd2prt_c[ti,dim1,dim2] = grd[ti,dim2] * grdprt_c[ti,dim1]
+
+ #print(dpos.dtype)
+
+ return prt_c, grdprt_c, grd2prt_c
+
+
+def main():
+ fwfn = sys.argv[1]
+ start, end = list(map(float, sys.argv[2:5])), list(map(float, sys.argv[5:8]))
+ inc = float(sys.argv[8])
+
+
+ # load wave functions from h5py
+ with h5py.File(fwfn, 'r') as hf:
+ typ_orb, num_orb, num_prt, num_nuc = hf['BASIC'][:]
+ pos = hf['POS'][:]
+ cassign = hf['CASSIGN'][:]
+ tassign = hf['TASSIGN'][:]
+ exp = hf['EXP'][:]
+ noon = hf['NOON'][:]
+ noe = hf['NOE'][:]
+ nocoef = hf['NOCOEF'][:]
+
+ # we are using numpy array to do every operation
+
+ # construct real space position
+ xx,yy,zz = np.meshgrid(np.arange(start[0],end[0]+inc,inc), np.arange(start[1],end[1]+inc,inc), np.arange(start[2],end[2]+inc,inc))
+ grid = np.concatenate((np.expand_dims(xx,axis=-1), np.expand_dims(yy,axis=-1), np.expand_dims(zz,axis=-1)), axis=-1)
+ dots = grid.shape[:-1]
+
+ # assign positions to primitives -> a nested center-type list
+ # e.g. [1,1,1,1,2,2,2] [1,1,2,3,1,1,2] -> [[1,1,2,3],[1,1,2]]
+ # same with nested center-exponet list
+ ct_list = [[] for _ in range(len(set(cassign)))]
+ ce_list = [[] for _ in range(len(set(cassign)))]
+ for i in range(len(cassign)):
+ ct_list[cassign[i]-1].append(tassign[i]-1) # tassign[i]-1 to correspond to quant_fill()
+ ce_list[cassign[i]-1].append(exp[i])
+
+
+ # fill the type with quantum number -> 35 * [n,m,l]
+ quant = quant_fill().astype(int)
+
+ # check the nonzero occ
+ if np.min(noon) == 0:
+ unoccmo = next(list(noon).index(o) for o in list(noon) if o==0)
+ else:
+ unoccmo = num_orb
+
+
+ # calculate for every center(atom) the primitive (dpd: atom)
+ prt = np.empty(([0] + list(dots))) # initiate a matrix with unknown dim of concatenate axis for center(atom)
+ grdprt = np.empty(([0,3] + list(dots)))
+ grd2prt = np.empty(([0,3,3] + list(dots)))
+ for c in range(num_nuc):
+ prt_c, grdprt_c, grd2prt_c = calcu_prt(grid, dots, quant, pos[c], ct_list[c], ce_list[c]) # this is primitives per atom
+ prt, grdprt, grd2prt = np.append(prt, prt_c, axis=0), np.append(grdprt, grdprt_c, axis=0), np.append(grd2prt, grd2prt_c, axis=0)
+
+ # summation of the primitives based on nocoef and no
+ # prt in dimension num_prt * dim(grid)
+ # grdprt in dimension num_prt * dim(grid) * 3
+ norho = np.empty([unoccmo] + list(dots))
+ nogrdrho = np.empty([unoccmo,3] + list(dots))
+ nogrd2rho = np.empty([unoccmo,3,3] + list(dots))
+
+ for n in range(unoccmo):
+ # rho #
+ prtwfn = np.multiply(nocoef[n][:,np.newaxis,np.newaxis,np.newaxis], prt)
+ norho[n] = noon[n] * np.power(np.sum(prtwfn, axis=0), 2)
+ # grd #
+ grdprtwfn = np.multiply(nocoef[n][:,np.newaxis,np.newaxis,np.newaxis,np.newaxis], grdprt)
+ nogrdrho[n] = 2 * noon[n] * (np.multiply(np.sum(prtwfn, axis=0), np.sum(grdprtwfn, axis=0)))
+ # grd2 #
+ grd2prtwfn = np.multiply(nocoef[n][:,np.newaxis,np.newaxis,np.newaxis,np.newaxis,np.newaxis], grd2prt)
+ tmp1 = np.multiply(np.sum(prtwfn, axis=0), np.sum(grd2prtwfn, axis=0))
+ grdwfn = np.sum(grdprtwfn, axis=0)
+ tmp2 = np.empty([3,3] + list(dots))
+ for dim1 in range(3):
+ for dim2 in range(3):
+ tmp2[dim1,dim2] = grdwfn[dim1] * grdwfn[dim2]
+ nogrd2rho[n] = 2 * noon[n] * np.add(tmp1, tmp2)
+
+ del prtwfn
+ del grdprtwfn
+ del grd2prtwfn
+
+ rho = np.sum(norho, axis=0)
+ del norho
+ grdrho = np.sum(nogrdrho, axis=0)
+ del nogrdrho
+ grd2rho = np.sum(nogrd2rho, axis=0)
+ del nogrd2rho
+
+ print(rho)
+ print(grdrho[2])
+ print(grd2rho[0,0] + grd2rho[1,1] + grd2rho[2,2])
+
+ # calculate eigen values
+ dig_grd2rho = np.empty(list(dots) + [3])
+ for i,j,k in itertools.product(range(dots[0]), range(dots[1]), range(dots[2])):
+ w, _ = np.linalg.eig(grd2rho[:,:,i,j,k])
+ dig_grd2rho[i,j,k] = np.sort(w)
+
+ print('\n')
+ print(dig_grd2rho)
+ print(np.sum(dig_grd2rho, axis=-1))
+
+
+if __name__ == "__main__":
+ main()
+
diff --git a/examples/ch4_200_031/calcu/INTDUMP b/examples/ch4_200_031/calcu/INTDUMP
new file mode 100644
index 0000000..343f2e2
--- /dev/null
+++ b/examples/ch4_200_031/calcu/INTDUMP
@@ -0,0 +1,23571 @@
+&FCI
+NORB=17,
+NELEC=10,
+MS2=0,
+UHF=.FALSE.,
+ORBSYM=1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,
+ISYM=1,
+&END
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diff --git a/examples/ch4_200_031/calcu/input.dat b/examples/ch4_200_031/calcu/input.dat
new file mode 100644
index 0000000..a004ea7
--- /dev/null
+++ b/examples/ch4_200_031/calcu/input.dat
@@ -0,0 +1,17 @@
+molecule{
+ 0 1
+ C -0.000005 0.000003 -0.000012
+ H -1.000476 0.220553 -0.345252
+ H 0.685136 0.744281 -0.381359
+ H 0.019210 0.012713 1.080868
+ H 0.296163 -0.977568 -0.354188
+ symmetry c1
+}
+
+set basis 3-21g
+set ccenergy print 3
+set scf print 1
+E, wfn = energy('scf', return_wfn=True)
+EMP2 = energy('mp2')
+fcidump(wfn)
+molden(wfn, 'scf.molden')
diff --git a/examples/ch4_200_031/calcu/output.dat b/examples/ch4_200_031/calcu/output.dat
new file mode 100644
index 0000000..9765082
--- /dev/null
+++ b/examples/ch4_200_031/calcu/output.dat
@@ -0,0 +1,557 @@
+
+ -----------------------------------------------------------------------
+ Psi4: An Open-Source Ab Initio Electronic Structure Package
+ Psi4 1.3.2 release
+
+ Git: Rev {HEAD} ecbda83
+
+
+ R. M. Parrish, L. A. Burns, D. G. A. Smith, A. C. Simmonett,
+ A. E. DePrince III, E. G. Hohenstein, U. Bozkaya, A. Yu. Sokolov,
+ R. Di Remigio, R. M. Richard, J. F. Gonthier, A. M. James,
+ H. R. McAlexander, A. Kumar, M. Saitow, X. Wang, B. P. Pritchard,
+ P. Verma, H. F. Schaefer III, K. Patkowski, R. A. King, E. F. Valeev,
+ F. A. Evangelista, J. M. Turney, T. D. Crawford, and C. D. Sherrill,
+ J. Chem. Theory Comput. 13(7) pp 3185--3197 (2017).
+ (doi: 10.1021/acs.jctc.7b00174)
+
+
+ Additional Contributions by
+ P. Kraus, H. Kruse, M. H. Lechner, M. C. Schieber, R. A. Shaw,
+ A. Alenaizan, R. Galvelis, Z. L. Glick, S. Lehtola, and J. P. Misiewicz
+
+ -----------------------------------------------------------------------
+
+
+ Psi4 started on: Wednesday, 19 May 2021 02:51PM
+
+ Process ID: 913128
+ Host: lub-srv02.chem.uzh.ch
+ PSIDATADIR: /home/ruhan/softwares/conda/miniconda3/envs/ml/share/psi4
+ Memory: 500.0 MiB
+ Threads: 8
+
+ ==> Input File <==
+
+--------------------------------------------------------------------------
+molecule{
+ 0 1
+ C -0.000005 0.000003 -0.000012
+ H -1.000476 0.220553 -0.345252
+ H 0.685136 0.744281 -0.381359
+ H 0.019210 0.012713 1.080868
+ H 0.296163 -0.977568 -0.354188
+ symmetry c1
+}
+
+set basis 3-21g
+set ccenergy print 3
+set scf print 1
+E, wfn = energy('scf', return_wfn=True)
+EMP2 = energy('mp2')
+fcidump(wfn)
+molden(wfn, 'scf.molden')
+--------------------------------------------------------------------------
+
+ Memory set to 186.265 GiB by Python driver.
+
+*** tstart() called on lub-srv02.chem.uzh.ch
+*** at Wed May 19 14:51:33 2021
+
+ => Loading Basis Set <=
+
+ Name: 3-21G
+ Role: ORBITAL
+ Keyword: BASIS
+ atoms 1 entry C line 68 file /home/ruhan/softwares/conda/miniconda3/envs/ml/share/psi4/basis/3-21g.gbs
+ atoms 2-5 entry H line 21 file /home/ruhan/softwares/conda/miniconda3/envs/ml/share/psi4/basis/3-21g.gbs
+
+
+ ---------------------------------------------------------
+ SCF
+ by Justin Turney, Rob Parrish, Andy Simmonett
+ and Daniel G. A. Smith
+ RHF Reference
+ 8 Threads, 190734 MiB Core
+ ---------------------------------------------------------
+
+ ==> Geometry <==
+
+ Molecular point group: c1
+ Full point group: C1
+
+ Geometry (in Angstrom), charge = 0, multiplicity = 1:
+
+ Center X Y Z Mass
+ ------------ ----------------- ----------------- ----------------- -----------------
+ C -0.000003331902 0.000002074581 -0.000007355332 12.000000000000
+ H -1.000474331902 0.220552074581 -0.345247355332 1.007825032230
+ H 0.685137668098 0.744280074581 -0.381354355332 1.007825032230
+ H 0.019211668098 0.012712074581 1.080872644668 1.007825032230
+ H 0.296164668098 -0.977568925419 -0.354183355332 1.007825032230
+
+ Running in c1 symmetry.
+
+ Rotational constants: A = 5.36671 B = 5.36663 C = 5.36656 [cm^-1]
+ Rotational constants: A = 160890.02096 B = 160887.62251 C = 160885.54415 [MHz]
+ Nuclear repulsion = 13.545858955071694
+
+ Charge = 0
+ Multiplicity = 1
+ Electrons = 10
+ Nalpha = 5
+ Nbeta = 5
+
+ ==> Algorithm <==
+
+ SCF Algorithm Type is DF.
+ DIIS enabled.
+ MOM disabled.
+ Fractional occupation disabled.
+ Guess Type is SAD.
+ Energy threshold = 1.00e-06
+ Density threshold = 1.00e-06
+ Integral threshold = 0.00e+00
+
+ ==> Primary Basis <==
+
+ Basis Set: 3-21G
+ Blend: 3-21G
+ Number of shells: 13
+ Number of basis function: 17
+ Number of Cartesian functions: 17
+ Spherical Harmonics?: false
+ Max angular momentum: 1
+
+ => Loading Basis Set <=
+
+ Name: (3-21G AUX)
+ Role: JKFIT
+ Keyword: DF_BASIS_SCF
+ atoms 1 entry C line 203 file /home/ruhan/softwares/conda/miniconda3/envs/ml/share/psi4/basis/def2-svp-jkfit.gbs
+ atoms 2-5 entry H line 23 file /home/ruhan/softwares/conda/miniconda3/envs/ml/share/psi4/basis/def2-svp-jkfit.gbs
+
+ ==> Pre-Iterations <==
+
+ -------------------------------------------------------
+ Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
+ -------------------------------------------------------
+ A 17 17 0 0 0 0
+ -------------------------------------------------------
+ Total 17 17 5 5 5 0
+ -------------------------------------------------------
+
+ ==> Integral Setup <==
+
+ DFHelper Memory: AOs need 0.001 GiB; user supplied 139.698 GiB. Using in-core AOs.
+
+ ==> MemDFJK: Density-Fitted J/K Matrices <==
+
+ J tasked: Yes
+ K tasked: Yes
+ wK tasked: No
+ OpenMP threads: 8
+ Memory [MiB]: 143051
+ Algorithm: Core
+ Schwarz Cutoff: 1E-12
+ Mask sparsity (%): 0.0000
+ Fitting Condition: 1E-10
+
+ => Auxiliary Basis Set <=
+
+ Basis Set: (3-21G AUX)
+ Blend: DEF2-SVP-JKFIT
+ Number of shells: 49
+ Number of basis function: 169
+ Number of Cartesian functions: 169
+ Spherical Harmonics?: false
+ Max angular momentum: 4
+
+ Minimum eigenvalue in the overlap matrix is 3.2771242202E-02.
+ Using Symmetric Orthogonalization.
+
+ SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.
+
+ ==> Iterations <==
+
+ Total Energy Delta E RMS |[F,P]|
+
+ @DF-RHF iter SAD: -39.46721269909807 -3.94672e+01 0.00000e+00
+ @DF-RHF iter 1: -39.94650631189905 -4.79294e-01 1.34208e-02 DIIS
+ @DF-RHF iter 2: -39.97321536430969 -2.67091e-02 5.04010e-03 DIIS
+ @DF-RHF iter 3: -39.97669017978262 -3.47482e-03 7.44573e-04 DIIS
+ @DF-RHF iter 4: -39.97686892843629 -1.78749e-04 9.13732e-05 DIIS
+ @DF-RHF iter 5: -39.97687092848440 -2.00005e-06 1.94375e-06 DIIS
+ @DF-RHF iter 6: -39.97687092930329 -8.18893e-10 1.59496e-07 DIIS
+ Energy and wave function converged.
+
+
+ ==> Post-Iterations <==
+
+ Orbital Energies [Eh]
+ ---------------------
+
+ Doubly Occupied:
+
+ 1A -11.143621 2A -0.946625 3A -0.545325
+ 4A -0.545316 5A -0.545305
+
+ Virtual:
+
+ 6A 0.297160 7A 0.353167 8A 0.353172
+ 9A 0.353177 10A 0.922049 11A 0.922050
+ 12A 0.922052 13A 1.336128 14A 1.360719
+ 15A 1.360736 16A 1.360749 17A 1.956651
+
+ Final Occupation by Irrep:
+ A
+ DOCC [ 5 ]
+
+ @DF-RHF Final Energy: -39.97687092930329
+
+ => Energetics <=
+
+ Nuclear Repulsion Energy = 13.5458589550716937
+ One-Electron Energy = -79.5930733354826998
+ Two-Electron Energy = 26.0703434511077141
+ Total Energy = -39.9768709293032884
+
+Computation Completed
+
+
+Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0]
+
+Properties computed using the SCF density matrix
+
+ Nuclear Dipole Moment: [e a0]
+ X: 0.0000 Y: -0.0000 Z: 0.0001
+
+ Electronic Dipole Moment: [e a0]
+ X: -0.0000 Y: 0.0000 Z: -0.0001
+
+ Dipole Moment: [e a0]
+ X: 0.0000 Y: -0.0000 Z: 0.0000 Total: 0.0000
+
+ Dipole Moment: [D]
+ X: 0.0000 Y: -0.0000 Z: 0.0000 Total: 0.0000
+
+
+*** tstop() called on lub-srv02.chem.uzh.ch at Wed May 19 14:51:34 2021
+Module time:
+ user time = 5.55 seconds = 0.09 minutes
+ system time = 0.01 seconds = 0.00 minutes
+ total time = 1 seconds = 0.02 minutes
+Total time:
+ user time = 5.55 seconds = 0.09 minutes
+ system time = 0.01 seconds = 0.00 minutes
+ total time = 1 seconds = 0.02 minutes
+ SCF Algorithm Type (re)set to DF.
+
+*** tstart() called on lub-srv02.chem.uzh.ch
+*** at Wed May 19 14:51:34 2021
+
+ => Loading Basis Set <=
+
+ Name: 3-21G
+ Role: ORBITAL
+ Keyword: BASIS
+ atoms 1 entry C line 68 file /home/ruhan/softwares/conda/miniconda3/envs/ml/share/psi4/basis/3-21g.gbs
+ atoms 2-5 entry H line 21 file /home/ruhan/softwares/conda/miniconda3/envs/ml/share/psi4/basis/3-21g.gbs
+
+
+ ---------------------------------------------------------
+ SCF
+ by Justin Turney, Rob Parrish, Andy Simmonett
+ and Daniel G. A. Smith
+ RHF Reference
+ 8 Threads, 190734 MiB Core
+ ---------------------------------------------------------
+
+ ==> Geometry <==
+
+ Molecular point group: c1
+ Full point group: C1
+
+ Geometry (in Angstrom), charge = 0, multiplicity = 1:
+
+ Center X Y Z Mass
+ ------------ ----------------- ----------------- ----------------- -----------------
+ C -0.000003331902 0.000002074581 -0.000007355332 12.000000000000
+ H -1.000474331902 0.220552074581 -0.345247355332 1.007825032230
+ H 0.685137668098 0.744280074581 -0.381354355332 1.007825032230
+ H 0.019211668098 0.012712074581 1.080872644668 1.007825032230
+ H 0.296164668098 -0.977568925419 -0.354183355332 1.007825032230
+
+ Running in c1 symmetry.
+
+ Rotational constants: A = 5.36671 B = 5.36663 C = 5.36656 [cm^-1]
+ Rotational constants: A = 160890.02096 B = 160887.62251 C = 160885.54415 [MHz]
+ Nuclear repulsion = 13.545858955071694
+
+ Charge = 0
+ Multiplicity = 1
+ Electrons = 10
+ Nalpha = 5
+ Nbeta = 5
+
+ ==> Algorithm <==
+
+ SCF Algorithm Type is DF.
+ DIIS enabled.
+ MOM disabled.
+ Fractional occupation disabled.
+ Guess Type is SAD.
+ Energy threshold = 1.00e-08
+ Density threshold = 1.00e-08
+ Integral threshold = 0.00e+00
+
+ ==> Primary Basis <==
+
+ Basis Set: 3-21G
+ Blend: 3-21G
+ Number of shells: 13
+ Number of basis function: 17
+ Number of Cartesian functions: 17
+ Spherical Harmonics?: false
+ Max angular momentum: 1
+
+ => Loading Basis Set <=
+
+ Name: (3-21G AUX)
+ Role: JKFIT
+ Keyword: DF_BASIS_SCF
+ atoms 1 entry C line 203 file /home/ruhan/softwares/conda/miniconda3/envs/ml/share/psi4/basis/def2-svp-jkfit.gbs
+ atoms 2-5 entry H line 23 file /home/ruhan/softwares/conda/miniconda3/envs/ml/share/psi4/basis/def2-svp-jkfit.gbs
+
+ ==> Pre-Iterations <==
+
+ -------------------------------------------------------
+ Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
+ -------------------------------------------------------
+ A 17 17 0 0 0 0
+ -------------------------------------------------------
+ Total 17 17 5 5 5 0
+ -------------------------------------------------------
+
+ ==> Integral Setup <==
+
+ DFHelper Memory: AOs need 0.001 GiB; user supplied 139.698 GiB. Using in-core AOs.
+
+ ==> MemDFJK: Density-Fitted J/K Matrices <==
+
+ J tasked: Yes
+ K tasked: Yes
+ wK tasked: No
+ OpenMP threads: 8
+ Memory [MiB]: 143051
+ Algorithm: Core
+ Schwarz Cutoff: 1E-12
+ Mask sparsity (%): 0.0000
+ Fitting Condition: 1E-10
+
+ => Auxiliary Basis Set <=
+
+ Basis Set: (3-21G AUX)
+ Blend: DEF2-SVP-JKFIT
+ Number of shells: 49
+ Number of basis function: 169
+ Number of Cartesian functions: 169
+ Spherical Harmonics?: false
+ Max angular momentum: 4
+
+ Minimum eigenvalue in the overlap matrix is 3.2771242202E-02.
+ Using Symmetric Orthogonalization.
+
+ SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.
+
+ ==> Iterations <==
+
+ Total Energy Delta E RMS |[F,P]|
+
+ @DF-RHF iter SAD: -39.46721269909569 -3.94672e+01 0.00000e+00
+ @DF-RHF iter 1: -39.94650631189908 -4.79294e-01 1.34208e-02 DIIS
+ @DF-RHF iter 2: -39.97321536430972 -2.67091e-02 5.04010e-03 DIIS
+ @DF-RHF iter 3: -39.97669017978266 -3.47482e-03 7.44573e-04 DIIS
+ @DF-RHF iter 4: -39.97686892843629 -1.78749e-04 9.13732e-05 DIIS
+ @DF-RHF iter 5: -39.97687092848436 -2.00005e-06 1.94375e-06 DIIS
+ @DF-RHF iter 6: -39.97687092930330 -8.18943e-10 1.59496e-07 DIIS
+ @DF-RHF iter 7: -39.97687092931032 -7.01306e-12 1.89064e-08 DIIS
+ @DF-RHF iter 8: -39.97687092931039 -7.81597e-14 7.35348e-10 DIIS
+ Energy and wave function converged.
+
+
+ ==> Post-Iterations <==
+
+ Orbital Energies [Eh]
+ ---------------------
+
+ Doubly Occupied:
+
+ 1A -11.143621 2A -0.946625 3A -0.545325
+ 4A -0.545316 5A -0.545305
+
+ Virtual:
+
+ 6A 0.297160 7A 0.353167 8A 0.353172
+ 9A 0.353177 10A 0.922049 11A 0.922050
+ 12A 0.922052 13A 1.336128 14A 1.360719
+ 15A 1.360736 16A 1.360749 17A 1.956651
+
+ Final Occupation by Irrep:
+ A
+ DOCC [ 5 ]
+
+ @DF-RHF Final Energy: -39.97687092931039
+
+ => Energetics <=
+
+ Nuclear Repulsion Energy = 13.5458589550716937
+ One-Electron Energy = -79.5930774005520050
+ Two-Electron Energy = 26.0703475161699174
+ Total Energy = -39.9768709293103939
+
+Computation Completed
+
+
+Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0]
+
+Properties computed using the SCF density matrix
+
+ Nuclear Dipole Moment: [e a0]
+ X: 0.0000 Y: -0.0000 Z: 0.0001
+
+ Electronic Dipole Moment: [e a0]
+ X: -0.0000 Y: 0.0000 Z: -0.0001
+
+ Dipole Moment: [e a0]
+ X: 0.0000 Y: -0.0000 Z: 0.0000 Total: 0.0000
+
+ Dipole Moment: [D]
+ X: 0.0000 Y: -0.0000 Z: 0.0000 Total: 0.0000
+
+
+*** tstop() called on lub-srv02.chem.uzh.ch at Wed May 19 14:51:35 2021
+Module time:
+ user time = 5.96 seconds = 0.10 minutes
+ system time = 0.03 seconds = 0.00 minutes
+ total time = 1 seconds = 0.02 minutes
+Total time:
+ user time = 11.54 seconds = 0.19 minutes
+ system time = 0.04 seconds = 0.00 minutes
+ total time = 2 seconds = 0.03 minutes
+
+*** tstart() called on lub-srv02.chem.uzh.ch
+*** at Wed May 19 14:51:35 2021
+
+
+ //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
+ // DFMP2 //
+ //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
+
+ => Loading Basis Set <=
+
+ Name: (3-21G AUX)
+ Role: RIFIT
+ Keyword: DF_BASIS_MP2
+ atoms 1 entry C line 270 file /home/ruhan/softwares/conda/miniconda3/envs/ml/share/psi4/basis/def2-qzvpp-ri.gbs
+ atoms 2-5 entry H line 24 file /home/ruhan/softwares/conda/miniconda3/envs/ml/share/psi4/basis/def2-qzvpp-ri.gbs
+
+ --------------------------------------------------------
+ DF-MP2
+ 2nd-Order Density-Fitted Moller-Plesset Theory
+ RMP2 Wavefunction, 8 Threads
+
+ Rob Parrish, Justin Turney, Andy Simmonett,
+ Ed Hohenstein, and C. David Sherrill
+ --------------------------------------------------------
+
+ => Auxiliary Basis Set <=
+
+ Basis Set: (3-21G AUX)
+ Blend: DEF2-QZVPP-RI
+ Number of shells: 97
+ Number of basis function: 365
+ Number of Cartesian functions: 475
+ Spherical Harmonics?: true
+ Max angular momentum: 5
+
+ --------------------------------------------------------
+ NBF = 17, NAUX = 365
+ --------------------------------------------------------
+ CLASS FOCC OCC AOCC AVIR VIR FVIR
+ PAIRS 0 5 5 12 12 0
+ --------------------------------------------------------
+
+ -----------------------------------------------------------
+ ==================> DF-MP2 Energies <====================
+ -----------------------------------------------------------
+ Reference Energy = -39.9768709293103939 [Eh]
+ Singles Energy = -0.0000000000000000 [Eh]
+ Same-Spin Energy = -0.0164789002764691 [Eh]
+ Opposite-Spin Energy = -0.0834213416813995 [Eh]
+ Correlation Energy = -0.0999002419578686 [Eh]
+ Total Energy = -40.0767711712682626 [Eh]
+ -----------------------------------------------------------
+ ================> DF-SCS-MP2 Energies <==================
+ -----------------------------------------------------------
+ SCS Same-Spin Scale = 0.3333333333333333 [-]
+ SCS Opposite-Spin Scale = 1.2000000000000000 [-]
+ SCS Same-Spin Energy = -0.0054929667588230 [Eh]
+ SCS Opposite-Spin Energy = -0.1001056100176795 [Eh]
+ SCS Correlation Energy = -0.1055985767765025 [Eh]
+ SCS Total Energy = -40.0824695060868947 [Eh]
+ -----------------------------------------------------------
+
+
+*** tstop() called on lub-srv02.chem.uzh.ch at Wed May 19 14:51:35 2021
+Module time:
+ user time = 2.42 seconds = 0.04 minutes
+ system time = 0.01 seconds = 0.00 minutes
+ total time = 0 seconds = 0.00 minutes
+Total time:
+ user time = 13.99 seconds = 0.23 minutes
+ system time = 0.05 seconds = 0.00 minutes
+ total time = 2 seconds = 0.03 minutes
+Writing integrals in FCIDUMP format to INTDUMP
+ MINTS: Wrapper to libmints.
+ by Justin Turney
+
+ Calculation information:
+ Number of threads: 8
+ Number of atoms: 5
+ Number of AO shells: 13
+ Number of SO shells: 13
+ Number of primitives: 21
+ Number of atomic orbitals: 17
+ Number of basis functions: 17
+
+ Number of irreps: 1
+ Integral cutoff 0.00e+00
+ Number of functions per irrep: [ 17 ]
+
+ OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals
+ stored in file 35.
+
+ Computing two-electron integrals...done
+ Computed 11229 non-zero two-electron integrals.
+ Stored in file 33.
+
+ Presorting SO-basis two-electron integrals.
+ Sorting File: SO Ints (nn|nn) nbuckets = 1
+ Transforming the one-electron integrals and constructing Fock matrices
+ Starting first half-transformation.
+ Sorting half-transformed integrals.
+ First half integral transformation complete.
+ Starting second half-transformation.
+ Two-electron integral transformation complete.
+Integral transformation complete!
+Writing TEI integrals in FCIDUMP format to INTDUMP
+Writing frozen core operator in FCIDUMP format to INTDUMP
+Writing orbital energies in FCIDUMP format to INTDUMP
+Writing frozen core + nuclear repulsion energy in FCIDUMP format to INTDUMP
+Done generating INTDUMP with integrals in FCIDUMP format.
+
+ Psi4 stopped on: Wednesday, 19 May 2021 02:51PM
+ Psi4 wall time for execution: 0:00:03.09
+
+*** Psi4 exiting successfully. Buy a developer a beer!
diff --git a/examples/ch4_200_031/calcu/scf.molden b/examples/ch4_200_031/calcu/scf.molden
new file mode 100644
index 0000000..c9e8a09
--- /dev/null
+++ b/examples/ch4_200_031/calcu/scf.molden
@@ -0,0 +1,410 @@
+[Molden Format]
+[Atoms] (AU)
+C 1 6 -0.000006296383 0.000003920389 -0.000013899562
+H 2 1 -1.890622482846 0.416783017359 -0.652422947115
+H 3 1 1.294722550939 1.406485501593 -0.720655288327
+H 4 1 0.036304791118 0.024022339444 2.042553274923
+H 5 1 0.559670110742 -1.847337537801 -0.669309539772
+[GTO]
+ 1 0
+ s 3 1.00
+ 172.2560000000 0.0617669000
+ 25.9109000000 0.3587940000
+ 5.5333500000 0.7007130000
+ s 2 1.00
+ 3.6649800000 -0.3958970000
+ 0.7705450000 1.2158400000
+ p 2 1.00
+ 3.6649800000 0.2364600000
+ 0.7705450000 0.8606190000
+ s 1 1.00
+ 0.1958570000 1.0000000000
+ p 1 1.00
+ 0.1958570000 1.0000000000
+
+ 2 0
+ s 2 1.00
+ 5.4471780000 0.1562850000
+ 0.8245470000 0.9046910000
+ s 1 1.00
+ 0.1831920000 1.0000000000
+
+ 3 0
+ s 2 1.00
+ 5.4471780000 0.1562850000
+ 0.8245470000 0.9046910000
+ s 1 1.00
+ 0.1831920000 1.0000000000
+
+ 4 0
+ s 2 1.00
+ 5.4471780000 0.1562850000
+ 0.8245470000 0.9046910000
+ s 1 1.00
+ 0.1831920000 1.0000000000
+
+ 5 0
+ s 2 1.00
+ 5.4471780000 0.1562850000
+ 0.8245470000 0.9046910000
+ s 1 1.00
+ 0.1831920000 1.0000000000
+
+[MO]
+ Sym= A
+ Ene= -1.11436208918125246e+01
+ Spin= Alpha
+ Occup= 2.00000000000000000e+00
+ 1 9.87090267139957733e-01
+ 2 9.93961255752813660e-02
+ 3 7.53083418583933610e-08
+ 4 -5.22230804430846449e-08
+ 5 1.69859369092449147e-07
+ 6 -7.24731810712152535e-02
+ 7 -4.26471552800957900e-07
+ 8 2.90677873035347975e-07
+ 9 -9.58384330189993428e-07
+ 10 -5.72613307283765735e-04
+ 11 1.41544333816051096e-02
+ 12 -5.72434471134276044e-04
+ 13 1.41543526991308073e-02
+ 14 -5.72031325774843163e-04
+ 15 1.41542419965530498e-02
+ 16 -5.72343287206979884e-04
+ 17 1.41543602675852243e-02
+ Sym= A
+ Ene= -9.46625047390203589e-01
+ Spin= Alpha
+ Occup= 2.00000000000000000e+00
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+ Sym= A
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+ Sym= A
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+ Sym= A
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+ Sym= A
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diff --git a/examples/ch4_200_031/calcu/timer.dat b/examples/ch4_200_031/calcu/timer.dat
new file mode 100644
index 0000000..2fa91b5
--- /dev/null
+++ b/examples/ch4_200_031/calcu/timer.dat
@@ -0,0 +1,184 @@
+
+Host: lub-srv02.chem.uzh.ch
+
+Timers On : Wed May 19 13:24:27 2021
+Timers Off: Wed May 19 13:24:36 2021
+
+Wall Time: 9.37 seconds
+
+ Time (seconds)
+Module User System Wall Calls
+DFH: sparsity prep : 0.033u 0.000s 0.032w 2 calls
+DFH: initialize() : 1.100u 0.067s 0.236w 2 calls
+DFH: AO Construction : 0.000u 0.000s 0.003w 2 calls
+DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 2 calls
+HF: Form core H : 4.683u 0.017s 0.710w 2 calls
+HF: Form S/X : 0.000u 0.000s 0.001w 2 calls
+HF: Guess : 8.233u 0.033s 0.623w 2 calls
+SAD Guess : 7.750u 0.033s 0.586w 2 calls
+HF: Form G : 0.033u 0.000s 0.003w 12 calls
+JK: D : 0.000u 0.000s 0.000w 12 calls
+JK: USO2AO : 0.000u 0.000s 0.000w 12 calls
+JK: JK : 0.033u 0.000s 0.002w 12 calls
+DFH: compute_JK() : 0.033u 0.000s 0.002w 12 calls
+DFH: Grabbing AOs : 0.000u 0.000s 0.000w 12 calls
+DFH: compute_J : 0.000u 0.000s 0.001w 12 calls
+DFH: compute_K : 0.000u 0.000s 0.001w 12 calls
+JK: AO2USO : 0.000u 0.000s 0.000w 12 calls
+HF: Form F : 0.000u 0.000s 0.000w 12 calls
+HF: Form D : 0.000u 0.000s 0.000w 12 calls
+HF: DIIS : 2.717u 0.000s 0.255w 10 calls
+DIISManager::add_entry : 2.683u 0.000s 0.244w 10 calls
+DIISManager::extrapolate : 0.000u 0.000s 0.001w 10 calls
+bMatrix setup : 0.000u 0.000s 0.000w 10 calls
+bMatrix pseudoinverse : 0.000u 0.000s 0.001w 10 calls
+New vector : 0.000u 0.000s 0.000w 10 calls
+HF: Form C : 0.000u 0.000s 0.001w 10 calls
+DFMP2 Singles : 0.000u 0.000s 0.000w 1 calls
+DFMP2 Aia : 0.433u 0.000s 0.156w 1 calls
+DFMP2 (A|mn) : 0.017u 0.000s 0.002w 1 calls
+DFMP2 (A|mn)C_mi : 0.000u 0.000s 0.000w 1 calls
+DFMP2 (A|mi)C_na : 0.000u 0.000s 0.000w 1 calls
+DFMP2 Aia Write : 0.000u 0.000s 0.000w 1 calls
+DFMP2 Qia : 3.800u 0.017s 0.337w 1 calls
+DFMP2 Metric : 3.283u 0.017s 0.294w 1 calls
+DFMP2 Aia Read : 0.050u 0.000s 0.001w 1 calls
+DFMP2 (Q|A)(A|ia) : 0.000u 0.000s 0.000w 1 calls
+DFMP2 Qia Write : 0.000u 0.000s 0.000w 1 calls
+DFMP2 Energy : 0.650u 0.000s 0.057w 1 calls
+DFMP2 Qia Read : 0.000u 0.000s 0.000w 2 calls
+
+--------------------------------------------------------------------------------------
+DFH: sparsity prep : 0.033u 0.000s 0.032w 2 calls
+DFH: initialize() : 1.100u 0.067s 0.236w 2 calls
+| DFH: AO Construction : 0.000u 0.000s 0.003w 2 calls
+| DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 2 calls
+HF: Form core H : 4.683u 0.017s 0.710w 2 calls
+HF: Form S/X : 0.000u 0.000s 0.001w 2 calls
+HF: Guess : 8.233u 0.033s 0.623w 2 calls
+| SAD Guess : 7.750u 0.033s 0.586w 2 calls
+HF: Form G : 0.033u 0.000s 0.003w 12 calls
+| JK: D : 0.000u 0.000s 0.000w 12 calls
+| JK: USO2AO : 0.000u 0.000s 0.000w 12 calls
+| JK: JK : 0.033u 0.000s 0.002w 12 calls
+| | DFH: compute_JK() : 0.033u 0.000s 0.002w 12 calls
+| | | DFH: Grabbing AOs : 0.000u 0.000s 0.000w 12 calls
+| | | DFH: compute_J : 0.000u 0.000s 0.001w 12 calls
+| | | DFH: compute_K : 0.000u 0.000s 0.001w 12 calls
+| JK: AO2USO : 0.000u 0.000s 0.000w 12 calls
+HF: Form F : 0.000u 0.000s 0.000w 12 calls
+HF: Form D : 0.000u 0.000s 0.000w 12 calls
+HF: DIIS : 2.717u 0.000s 0.255w 10 calls
+| DIISManager::add_entry : 2.683u 0.000s 0.244w 10 calls
+| DIISManager::extrapolate : 0.000u 0.000s 0.001w 10 calls
+| | bMatrix setup : 0.000u 0.000s 0.000w 10 calls
+| | bMatrix pseudoinverse : 0.000u 0.000s 0.001w 10 calls
+| | New vector : 0.000u 0.000s 0.000w 10 calls
+HF: Form C : 0.000u 0.000s 0.001w 10 calls
+DFMP2 Singles : 0.000u 0.000s 0.000w 1 calls
+DFMP2 Aia : 0.433u 0.000s 0.156w 1 calls
+| DFMP2 (A|mn) : 0.017u 0.000s 0.002w 1 calls
+| DFMP2 (A|mn)C_mi : 0.000u 0.000s 0.000w 1 calls
+| DFMP2 (A|mi)C_na : 0.000u 0.000s 0.000w 1 calls
+| DFMP2 Aia Write : 0.000u 0.000s 0.000w 1 calls
+DFMP2 Qia : 3.800u 0.017s 0.337w 1 calls
+| DFMP2 Metric : 3.283u 0.017s 0.294w 1 calls
+| DFMP2 Aia Read : 0.050u 0.000s 0.001w 1 calls
+| DFMP2 (Q|A)(A|ia) : 0.000u 0.000s 0.000w 1 calls
+| DFMP2 Qia Write : 0.000u 0.000s 0.000w 1 calls
+DFMP2 Energy : 0.650u 0.000s 0.057w 1 calls
+| DFMP2 Qia Read : 0.000u 0.000s 0.000w 2 calls
+
+**************************************************************************************
+
+Host: lub-srv02.chem.uzh.ch
+
+Timers On : Wed May 19 14:51:32 2021
+Timers Off: Wed May 19 14:51:36 2021
+
+Wall Time: 3.50 seconds
+
+ Time (seconds)
+Module User System Wall Calls
+DFH: sparsity prep : 0.067u 0.000s 0.031w 2 calls
+DFH: initialize() : 1.817u 0.000s 0.233w 2 calls
+DFH: AO Construction : 0.017u 0.000s 0.003w 2 calls
+DFH: AO-Met. Contraction : 0.017u 0.000s 0.000w 2 calls
+HF: Form core H : 0.900u 0.000s 0.077w 2 calls
+HF: Form S/X : 0.000u 0.000s 0.000w 2 calls
+HF: Guess : 7.400u 0.017s 0.557w 2 calls
+SAD Guess : 7.017u 0.017s 0.526w 2 calls
+HF: Form G : 0.000u 0.000s 0.003w 16 calls
+JK: D : 0.000u 0.000s 0.000w 16 calls
+JK: USO2AO : 0.000u 0.000s 0.000w 16 calls
+JK: JK : 0.000u 0.000s 0.002w 16 calls
+DFH: compute_JK() : 0.000u 0.000s 0.002w 16 calls
+DFH: Grabbing AOs : 0.000u 0.000s 0.000w 16 calls
+DFH: compute_J : 0.000u 0.000s 0.000w 16 calls
+DFH: compute_K : 0.000u 0.000s 0.001w 16 calls
+JK: AO2USO : 0.000u 0.000s 0.000w 16 calls
+HF: Form F : 0.000u 0.000s 0.000w 16 calls
+HF: Form D : 0.000u 0.000s 0.000w 16 calls
+HF: DIIS : 0.133u 0.000s 0.009w 14 calls
+DIISManager::add_entry : 0.000u 0.000s 0.001w 14 calls
+DIISManager::extrapolate : 0.000u 0.000s 0.001w 14 calls
+bMatrix setup : 0.000u 0.000s 0.000w 14 calls
+bMatrix pseudoinverse : 0.000u 0.000s 0.000w 14 calls
+New vector : 0.000u 0.000s 0.000w 14 calls
+HF: Form C : 0.000u 0.000s 0.001w 14 calls
+DFMP2 Singles : 0.000u 0.000s 0.000w 1 calls
+DFMP2 Aia : 0.783u 0.017s 0.090w 1 calls
+DFMP2 (A|mn) : 0.033u 0.000s 0.004w 1 calls
+DFMP2 (A|mn)C_mi : 0.000u 0.000s 0.000w 1 calls
+DFMP2 (A|mi)C_na : 0.000u 0.000s 0.000w 1 calls
+DFMP2 Aia Write : 0.000u 0.000s 0.000w 1 calls
+DFMP2 Qia : 1.683u 0.000s 0.126w 1 calls
+DFMP2 Metric : 1.633u 0.000s 0.123w 1 calls
+DFMP2 Aia Read : 0.000u 0.000s 0.001w 1 calls
+DFMP2 (Q|A)(A|ia) : 0.000u 0.000s 0.000w 1 calls
+DFMP2 Qia Write : 0.000u 0.000s 0.000w 1 calls
+DFMP2 Energy : 0.183u 0.000s 0.018w 1 calls
+DFMP2 Qia Read : 0.000u 0.000s 0.000w 2 calls
+
+--------------------------------------------------------------------------------------
+DFH: sparsity prep : 0.067u 0.000s 0.031w 2 calls
+DFH: initialize() : 1.817u 0.000s 0.233w 2 calls
+| DFH: AO Construction : 0.017u 0.000s 0.003w 2 calls
+| DFH: AO-Met. Contraction : 0.017u 0.000s 0.000w 2 calls
+HF: Form core H : 0.900u 0.000s 0.077w 2 calls
+HF: Form S/X : 0.000u 0.000s 0.000w 2 calls
+HF: Guess : 7.400u 0.017s 0.557w 2 calls
+| SAD Guess : 7.017u 0.017s 0.526w 2 calls
+HF: Form G : 0.000u 0.000s 0.003w 16 calls
+| JK: D : 0.000u 0.000s 0.000w 16 calls
+| JK: USO2AO : 0.000u 0.000s 0.000w 16 calls
+| JK: JK : 0.000u 0.000s 0.002w 16 calls
+| | DFH: compute_JK() : 0.000u 0.000s 0.002w 16 calls
+| | | DFH: Grabbing AOs : 0.000u 0.000s 0.000w 16 calls
+| | | DFH: compute_J : 0.000u 0.000s 0.000w 16 calls
+| | | DFH: compute_K : 0.000u 0.000s 0.001w 16 calls
+| JK: AO2USO : 0.000u 0.000s 0.000w 16 calls
+HF: Form F : 0.000u 0.000s 0.000w 16 calls
+HF: Form D : 0.000u 0.000s 0.000w 16 calls
+HF: DIIS : 0.133u 0.000s 0.009w 14 calls
+| DIISManager::add_entry : 0.000u 0.000s 0.001w 14 calls
+| DIISManager::extrapolate : 0.000u 0.000s 0.001w 14 calls
+| | bMatrix setup : 0.000u 0.000s 0.000w 14 calls
+| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 14 calls
+| | New vector : 0.000u 0.000s 0.000w 14 calls
+HF: Form C : 0.000u 0.000s 0.001w 14 calls
+DFMP2 Singles : 0.000u 0.000s 0.000w 1 calls
+DFMP2 Aia : 0.783u 0.017s 0.090w 1 calls
+| DFMP2 (A|mn) : 0.033u 0.000s 0.004w 1 calls
+| DFMP2 (A|mn)C_mi : 0.000u 0.000s 0.000w 1 calls
+| DFMP2 (A|mi)C_na : 0.000u 0.000s 0.000w 1 calls
+| DFMP2 Aia Write : 0.000u 0.000s 0.000w 1 calls
+DFMP2 Qia : 1.683u 0.000s 0.126w 1 calls
+| DFMP2 Metric : 1.633u 0.000s 0.123w 1 calls
+| DFMP2 Aia Read : 0.000u 0.000s 0.001w 1 calls
+| DFMP2 (Q|A)(A|ia) : 0.000u 0.000s 0.000w 1 calls
+| DFMP2 Qia Write : 0.000u 0.000s 0.000w 1 calls
+DFMP2 Energy : 0.183u 0.000s 0.018w 1 calls
+| DFMP2 Qia Read : 0.000u 0.000s 0.000w 2 calls
+
+**************************************************************************************
diff --git a/examples/ch4_200_031/eneden/eneden.sh b/examples/ch4_200_031/eneden/eneden.sh
new file mode 100755
index 0000000..0a17f36
--- /dev/null
+++ b/examples/ch4_200_031/eneden/eneden.sh
@@ -0,0 +1,22 @@
+#! /bin/bash
+
+x=$1
+codes=../../../codes/eneden
+data=../prep
+
+# generate Ajb_200_031.C.npy Ajb_200_031.H.npy default use 8 cpu cores
+python $codes/prepare_Ajb.cpu.py $data/$x.scf.h5 $data/FCIDUMP_int2el.npy $data/$x.npz 0,70000 200_031.C.npy
+python $codes/prepare_Ajb.cpu.py $data/$x.scf.h5 $data/FCIDUMP_int2el.npy $data/$x.npz 70000,140000 200_031.H.npy
+
+# generate mp2_amp.npy mp3_amp.npy mp4_amp.npy (t_n) default use 8 cpu cores
+python $codes/int2el_mp2-pytorch.cpu.py $data/$x.scf.h5 $data/FCIDUMP_int2el.npy
+python $codes/int2el_mp3-pytorch.cpu.py $data/$x.scf.h5 $data/FCIDUMP_int2el.npy
+python $codes/int2el_mp4-pytorch.cpu-j.mat.py $data/$x.scf.h5 $data/FCIDUMP_int2el.npy
+
+# generate energy density for C and H
+for n in 2 3 4
+do
+ echo "Calculated MP$n:"
+ python $codes/Ajb_mpn.pytorch.py $data/$x.scf.h5 mp${n}_amp.npy Ajb_200_031.C.npy $data/$x.npz 0,70000 200_031.C.mp${n}.npy
+ python $codes/Ajb_mpn.pytorch.py $data/$x.scf.h5 mp${n}_amp.npy Ajb_200_031.H.npy $data/$x.npz 70000,140000 200_031.H.mp${n}.npy
+done
diff --git a/examples/ch4_200_031/prep/ch4.scf.h5 b/examples/ch4_200_031/prep/ch4.scf.h5
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diff --git a/examples/ch4_200_031/prep/ch4.scf.molden b/examples/ch4_200_031/prep/ch4.scf.molden
new file mode 100644
index 0000000..c9e8a09
--- /dev/null
+++ b/examples/ch4_200_031/prep/ch4.scf.molden
@@ -0,0 +1,410 @@
+[Molden Format]
+[Atoms] (AU)
+C 1 6 -0.000006296383 0.000003920389 -0.000013899562
+H 2 1 -1.890622482846 0.416783017359 -0.652422947115
+H 3 1 1.294722550939 1.406485501593 -0.720655288327
+H 4 1 0.036304791118 0.024022339444 2.042553274923
+H 5 1 0.559670110742 -1.847337537801 -0.669309539772
+[GTO]
+ 1 0
+ s 3 1.00
+ 172.2560000000 0.0617669000
+ 25.9109000000 0.3587940000
+ 5.5333500000 0.7007130000
+ s 2 1.00
+ 3.6649800000 -0.3958970000
+ 0.7705450000 1.2158400000
+ p 2 1.00
+ 3.6649800000 0.2364600000
+ 0.7705450000 0.8606190000
+ s 1 1.00
+ 0.1958570000 1.0000000000
+ p 1 1.00
+ 0.1958570000 1.0000000000
+
+ 2 0
+ s 2 1.00
+ 5.4471780000 0.1562850000
+ 0.8245470000 0.9046910000
+ s 1 1.00
+ 0.1831920000 1.0000000000
+
+ 3 0
+ s 2 1.00
+ 5.4471780000 0.1562850000
+ 0.8245470000 0.9046910000
+ s 1 1.00
+ 0.1831920000 1.0000000000
+
+ 4 0
+ s 2 1.00
+ 5.4471780000 0.1562850000
+ 0.8245470000 0.9046910000
+ s 1 1.00
+ 0.1831920000 1.0000000000
+
+ 5 0
+ s 2 1.00
+ 5.4471780000 0.1562850000
+ 0.8245470000 0.9046910000
+ s 1 1.00
+ 0.1831920000 1.0000000000
+
+[MO]
+ Sym= A
+ Ene= -1.11436208918125246e+01
+ Spin= Alpha
+ Occup= 2.00000000000000000e+00
+ 1 9.87090267139957733e-01
+ 2 9.93961255752813660e-02
+ 3 7.53083418583933610e-08
+ 4 -5.22230804430846449e-08
+ 5 1.69859369092449147e-07
+ 6 -7.24731810712152535e-02
+ 7 -4.26471552800957900e-07
+ 8 2.90677873035347975e-07
+ 9 -9.58384330189993428e-07
+ 10 -5.72613307283765735e-04
+ 11 1.41544333816051096e-02
+ 12 -5.72434471134276044e-04
+ 13 1.41543526991308073e-02
+ 14 -5.72031325774843163e-04
+ 15 1.41542419965530498e-02
+ 16 -5.72343287206979884e-04
+ 17 1.41543602675852243e-02
+ Sym= A
+ Ene= -9.46625047390203589e-01
+ Spin= Alpha
+ Occup= 2.00000000000000000e+00
+ 1 2.08978181999388835e-01
+ 2 -2.02556667741142116e-01
+ 3 -8.69763362885469602e-07
+ 4 8.19566047400446188e-07
+ 5 -2.10904271865321508e-06
+ 6 -6.13236829907419789e-01
+ 7 -2.82665350695457446e-06
+ 8 1.95381655991209129e-06
+ 9 -6.37116842169502928e-06
+ 10 -1.23166254003086104e-01
+ 11 -2.15606771319344186e-02
+ 12 -1.23164407510352916e-01
+ 13 -2.15600625072022642e-02
+ 14 -1.23160703364778690e-01
+ 15 -2.15585022379942530e-02
+ 16 -1.23163778781036654e-01
+ 17 -2.15596297151100062e-02
+ Sym= A
+ Ene= -5.45325333317006167e-01
+ Spin= Alpha
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diff --git a/examples/ch4_200_031/prep/ch4.scf.wfn b/examples/ch4_200_031/prep/ch4.scf.wfn
new file mode 100644
index 0000000..c41406f
--- /dev/null
+++ b/examples/ch4_200_031/prep/ch4.scf.wfn
@@ -0,0 +1,144 @@
+ Molden2AIM, Version 4.3.0 (02/09/2019) Time: Wed May 19 15:07:58 2021
+GAUSSIAN 17 MOL ORBITALS 27 PRIMITIVES 5 NUCLEI
+ C 1 (CENTRE 1) -0.00000630 0.00000392 -0.00001390 CHARGE = 6.0
+ H 2 (CENTRE 2) -1.89062248 0.41678302 -0.65242295 CHARGE = 1.0
+ H 3 (CENTRE 3) 1.29472255 1.40648550 -0.72065529 CHARGE = 1.0
+ H 4 (CENTRE 4) 0.03630479 0.02402234 2.04255327 CHARGE = 1.0
+ H 5 (CENTRE 5) 0.55967011 -1.84733754 -0.66930954 CHARGE = 1.0
+CENTRE ASSIGNMENTS 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3
+CENTRE ASSIGNMENTS 3 4 4 4 5 5 5
+TYPE ASSIGNMENTS 1 1 1 1 1 2 2 3 3 4 4 1 2 3 4 1 1 1 1 1
+TYPE ASSIGNMENTS 1 1 1 1 1 1 1
+EXPONENTS 0.1722560D+03 0.2591090D+02 0.5533350D+01 0.3664980D+01 0.7705450D+00
+EXPONENTS 0.3664980D+01 0.7705450D+00 0.3664980D+01 0.7705450D+00 0.3664980D+01
+EXPONENTS 0.7705450D+00 0.1958570D+00 0.1958570D+00 0.1958570D+00 0.1958570D+00
+EXPONENTS 0.5447178D+01 0.8245470D+00 0.1831920D+00 0.5447178D+01 0.8245470D+00
+EXPONENTS 0.1831920D+00 0.5447178D+01 0.8245470D+00 0.1831920D+00 0.5447178D+01
+EXPONENTS 0.8245470D+00 0.1831920D+00
+MO 1 MO 0.0 OCC NO = 2.0000000 ORB. ENERGY = 0.000000
+ 0.20661107D+01 0.28988388D+01 0.17784772D+01 -0.74287108D-01 0.70835745D-01
+ 0.12871533D-06 0.66694729D-07 -0.89258518D-07 -0.46249912D-07 0.29031982D-06
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+MO 2 MO 0.0 OCC NO = 2.0000000 ORB. ENERGY = 0.000000
+ 0.43741902D+00 0.61371698D+00 0.37652375D+00 0.15138768D+00 -0.14435424D+00
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+MO 3 MO 0.0 OCC NO = 2.0000000 ORB. ENERGY = 0.000000
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+MO 4 MO 0.0 OCC NO = 2.0000000 ORB. ENERGY = 0.000000
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+MO 5 MO 0.0 OCC NO = 2.0000000 ORB. ENERGY = 0.000000
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+MO 6 MO 0.0 OCC NO = 0.0000000 ORB. ENERGY = 0.000000
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+MO 7 MO 0.0 OCC NO = 0.0000000 ORB. ENERGY = 0.000000
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+MO 8 MO 0.0 OCC NO = 0.0000000 ORB. ENERGY = 0.000000
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+ 0.24244849D-01 0.12562634D-01 0.45633555D+00 0.23645339D+00 -0.34186975D-01
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+MO 9 MO 0.0 OCC NO = 0.0000000 ORB. ENERGY = 0.000000
+ 0.58118688D-05 0.81542923D-05 0.50027697D-05 0.92203089D-06 -0.87919353D-06
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+ -0.13668827D-01 -0.10758064D+00
+MO 10 MO 0.0 OCC NO = 0.0000000 ORB. ENERGY = 0.000000
+ -0.35230270D-05 -0.49429526D-05 -0.30325689D-05 0.13448157D-04 -0.12823359D-04
+ 0.72144902D+00 0.37382375D+00 -0.93444399D+00 -0.48418855D+00 0.48715327D+00
+ 0.25242180D+00 0.53453639D-05 -0.13160078D+00 0.17044420D+00 -0.88853364D-01
+ -0.20580766D+00 -0.28911951D+00 0.23665577D-02 -0.72670099D-01 -0.10208727D+00
+ 0.84518183D-03 0.99226968D-01 0.13939448D+00 -0.11451747D-02 0.17922543D+00
+ 0.25177667D+00 -0.20586916D-02
+MO 11 MO 0.0 OCC NO = 0.0000000 ORB. ENERGY = 0.000000
+ -0.15881658D-05 -0.22282622D-05 -0.13670693D-05 0.54041070D-05 -0.51530334D-05
+ 0.93002679D+00 0.48189975D+00 0.84221064D+00 0.43639721D+00 0.23817152D+00
+ 0.12341021D+00 0.25740501D-05 -0.16964683D+00 -0.15361965D+00 -0.43440306D-01
+ -0.15526881D+00 -0.21812231D+00 0.17811418D-02 0.22027490D+00 0.30944314D+00
+ -0.25301746D-02 0.53696587D-01 0.75433201D-01 -0.62030475D-03 -0.11871263D+00
+ -0.16676802D+00 0.13718807D-02
+MO 12 MO 0.0 OCC NO = 0.0000000 ORB. ENERGY = 0.000000
+ 0.29244042D-05 0.41030601D-05 0.25172834D-05 -0.10907223D-04 0.10400475D-04
+ 0.49552726D+00 0.25676084D+00 -0.22021566D+00 -0.11410625D+00 -0.11562797D+01
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+ 0.20352472D+00 -0.16744203D-02
+MO 13 MO 0.0 OCC NO = 0.0000000 ORB. ENERGY = 0.000000
+ 0.27297719D+00 0.38299828D+00 0.23497468D+00 0.10198285D+00 -0.97244751D-01
+ 0.21569575D-04 0.11176423D-04 -0.42189540D-04 -0.21860799D-04 0.67266295D-04
+ 0.34854491D-04 -0.69435923D-01 -0.72737328D-05 0.83915780D-05 -0.18693417D-04
+ 0.26689220D+00 0.37493134D+00 -0.48895364D-01 0.26690022D+00 0.37494260D+00
+ -0.48894373D-01 0.26689859D+00 0.37494031D+00 -0.48875620D-01 0.26689090D+00
+ 0.37492951D+00 -0.48882618D-01
+MO 14 MO 0.0 OCC NO = 0.0000000 ORB. ENERGY = 0.000000
+ 0.12732727D-05 0.17864543D-05 0.10960141D-05 0.19761462D-04 -0.18843349D-04
+ 0.10081486D+00 0.52237908D-01 -0.13541063D+00 -0.70163945D-01 -0.14681611D+01
+ -0.76073772D+00 0.10389118D-04 -0.12454301D-01 0.16728158D-01 0.18137150D+00
+ -0.87469006D-01 -0.12287684D+00 0.66510401D-01 -0.12281847D+00 -0.17253593D+00
+ 0.93389672D-01 0.36893688D+00 0.51828415D+00 -0.28054016D+00 -0.15863887D+00
+ -0.22285658D+00 0.12062734D+00
+MO 15 MO 0.0 OCC NO = 0.0000000 ORB. ENERGY = 0.000000
+ 0.51204773D-05 0.71842414D-05 0.44076302D-05 0.85862208D-05 -0.81873068D-05
+ 0.88296469D-01 0.45751420D-01 0.14695233D+01 0.76144355D+00 -0.12947393D+00
+ -0.67087802D-01 0.24141284D-05 -0.10907688D-01 -0.18153755D+00 0.15994560D-01
+ -0.65211744D-01 -0.91609745D-01 0.49588860D-01 -0.27985922D+00 -0.39314747D+00
+ 0.21280462D+00 0.27804968D-01 0.39060541D-01 -0.21140535D-01 0.31728796D+00
+ 0.44572752D+00 -0.24126067D+00
+MO 16 MO 0.0 OCC NO = 0.0000000 ORB. ENERGY = 0.000000
+ 0.56704442D-06 0.79558677D-06 0.48810335D-06 -0.10991771D-04 0.10481096D-04
+ 0.14717802D+01 0.76261297D+00 -0.78887560D-01 -0.40876129D-01 0.10834112D+00
+ 0.56137695D-01 -0.63652430D-05 -0.18181465D+00 0.97452983D-02 -0.13383811D-01
+ 0.35512039D+00 0.49887469D+00 -0.27002638D+00 -0.21119918D+00 -0.29669354D+00
+ 0.16059358D+00 -0.33566149D-01 -0.47153874D-01 0.25524892D-01 -0.11035607D+00
+ -0.15502869D+00 0.83914387D-01
+MO 17 MO 0.0 OCC NO = 0.0000000 ORB. ENERGY = 0.000000
+ 0.34579778D-01 0.48516859D-01 0.29765755D-01 -0.14979224D+01 0.14283292D+01
+ 0.71829924D-05 0.37219167D-05 -0.48620942D-05 -0.25193274D-05 0.16119585D-04
+ 0.83524735D-05 -0.82621168D+00 -0.59173608D-05 0.40325022D-05 -0.13296968D-04
+ 0.55752342D-01 0.78321135D-01 0.15561431D+00 0.55760803D-01 0.78333021D-01
+ 0.15561223D+00 0.55780262D-01 0.78360357D-01 0.15560851D+00 0.55765382D-01
+ 0.78339454D-01 0.15561183D+00
+END DATA
+ THE HF ENERGY = 0.000000000000 THE VIRIAL(-V/T)= 2.00000000
+
+
+ $MOSPIN $END
+ 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3
+
+
diff --git a/examples/ch4_200_031/prep/chi.dat b/examples/ch4_200_031/prep/chi.dat
new file mode 100644
index 0000000..81aacba
--- /dev/null
+++ b/examples/ch4_200_031/prep/chi.dat
@@ -0,0 +1 @@
+0.70 0.35 0.35 0.35 0.35
diff --git a/examples/ch4_200_031/prep/mlcorr_prep.sh b/examples/ch4_200_031/prep/mlcorr_prep.sh
new file mode 100755
index 0000000..d7fcca1
--- /dev/null
+++ b/examples/ch4_200_031/prep/mlcorr_prep.sh
@@ -0,0 +1,14 @@
+#! /bin/bash
+
+x=$1
+codes=../../../codes/prep
+cp ../calcu/scf.molden .
+{ echo "no"; echo "scf.molden"; echo "no"; echo "no"; echo "no"; echo "\n\n" ; }| $codes/molden2aim.exe # you may need to compile molden2aim yourself
+mv scf.wfn ${x}.scf.wfn
+mv scf.molden ${x}.scf.molden
+python $codes/read_wfn.py ${x}.scf.wfn
+python $codes/mdf_hdf5_molden.py ${x}.scf.h5 ${x}.scf.molden
+python $codes/read_fcidump-psi4.py ../calcu/INTDUMP # or read_fcidump_psi4_mem.py if you want to save memory
+python $codes/Becke_grid.py ${x}.scf.h5 chi.dat 4
+python $codes/rho_Becke_grid.py ${x}.scf.h5 Becke_grid.npy Becke_wgt.npy all 0
+
diff --git a/examples/ch4_200_031/prep/scf_new.molden b/examples/ch4_200_031/prep/scf_new.molden
new file mode 100644
index 0000000..7d4af47
--- /dev/null
+++ b/examples/ch4_200_031/prep/scf_new.molden
@@ -0,0 +1,415 @@
+[Molden Format]
+[Title]
+ Molden2AIM, Version 4.3.0 (02/09/2019) Time: Wed May 19 15:07:58 2021
+
+[Atoms] AU
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+H 4 1 0.036304791118 0.024022339444 2.042553274923
+H 5 1 0.559670110742 -1.847337537801 -0.669309539772
+[GTO]
+ 1 0
+ S 3 1.0
+ 0.1722560000D+03 0.6176690738D-01
+ 0.2591090000D+02 0.3587940429D+00
+ 0.5533350000D+01 0.7007130837D+00
+ S 2 1.0
+ 0.3664980000D+01 -0.3958951621D+00
+ 0.7705450000D+00 0.1215834356D+01
+ P 2 1.0
+ 0.3664980000D+01 0.2364599466D+00
+ 0.7705450000D+00 0.8606188057D+00
+ S 1 1.0
+ 0.1958570000D+00 0.1000000000D+01
+ P 1 1.0
+ 0.1958570000D+00 0.1000000000D+01
+
+ 2 0
+ S 2 1.0
+ 0.5447178000D+01 0.1562849807D+00
+ 0.8245470000D+00 0.9046908881D+00
+ S 1 1.0
+ 0.1831920000D+00 0.1000000000D+01
+
+ 3 0
+ S 2 1.0
+ 0.5447178000D+01 0.1562849807D+00
+ 0.8245470000D+00 0.9046908881D+00
+ S 1 1.0
+ 0.1831920000D+00 0.1000000000D+01
+
+ 4 0
+ S 2 1.0
+ 0.5447178000D+01 0.1562849807D+00
+ 0.8245470000D+00 0.9046908881D+00
+ S 1 1.0
+ 0.1831920000D+00 0.1000000000D+01
+
+ 5 0
+ S 2 1.0
+ 0.5447178000D+01 0.1562849807D+00
+ 0.8245470000D+00 0.9046908881D+00
+ S 1 1.0
+ 0.1831920000D+00 0.1000000000D+01
+
+
+[MO]
+ Sym= A
+ Ene= -11.14362089
+ Spin= Alpha
+ Occup= 2.00000000
+ 1 0.9870902671
+ 2 0.0993961256
+ 3 0.0000000753
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+ Sym= A
+ Ene= 1.36073615
+ Spin= Alpha
+ Occup= 0.00000000
+ 1 0.0000024463
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+ 3 0.0516602079
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+ 13 1.0663286472
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+ 17 -1.2089172263
+ Sym= A
+ Ene= 1.36074885
+ Spin= Alpha
+ Occup= 0.00000000
+ 1 0.0000002709
+ 2 0.0000147070
+ 3 0.8611043006
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+ 5 0.0633878684
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+ 10 0.8941689857
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+ 12 -0.5317851759
+ 13 0.8047078181
+ 14 -0.0845172797
+ 15 0.1279010004
+ 16 -0.2778690648
+ 17 0.4204810759
+ Sym= A
+ Ene= 1.95665062
+ Spin= Alpha
+ Occup= 0.00000000
+ 1 0.0165205874
+ 2 2.0042196655
+ 3 0.0000042026
+ 4 -0.0000028447
+ 5 0.0000094312
+ 6 -3.9375575313
+ 7 -0.0000318613
+ 8 0.0000217125
+ 9 -0.0000715960
+ 10 0.1403806033
+ 11 0.7797574969
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+ 16 0.1404134365
+ 17 0.7797450794
+
diff --git a/examples/ch4_200_031/ref/input.dat b/examples/ch4_200_031/ref/input.dat
new file mode 100644
index 0000000..bd39b83
--- /dev/null
+++ b/examples/ch4_200_031/ref/input.dat
@@ -0,0 +1,15 @@
+molecule{
+ 0 1
+ C -0.000005 0.000003 -0.000012
+ H -1.000476 0.220553 -0.345252
+ H 0.685136 0.744281 -0.381359
+ H 0.019210 0.012713 1.080868
+ H 0.296163 -0.977568 -0.354188
+ symmetry c1
+}
+
+set basis 3-21g
+set ccenergy print 3
+set scf print 1
+set scf_type direct
+EMP4 = energy('mp4')
diff --git a/examples/ch4_200_031/ref/output.dat b/examples/ch4_200_031/ref/output.dat
new file mode 100644
index 0000000..88d25a2
--- /dev/null
+++ b/examples/ch4_200_031/ref/output.dat
@@ -0,0 +1,477 @@
+
+ -----------------------------------------------------------------------
+ Psi4: An Open-Source Ab Initio Electronic Structure Package
+ Psi4 1.3.2 release
+
+ Git: Rev {HEAD} ecbda83
+
+
+ R. M. Parrish, L. A. Burns, D. G. A. Smith, A. C. Simmonett,
+ A. E. DePrince III, E. G. Hohenstein, U. Bozkaya, A. Yu. Sokolov,
+ R. Di Remigio, R. M. Richard, J. F. Gonthier, A. M. James,
+ H. R. McAlexander, A. Kumar, M. Saitow, X. Wang, B. P. Pritchard,
+ P. Verma, H. F. Schaefer III, K. Patkowski, R. A. King, E. F. Valeev,
+ F. A. Evangelista, J. M. Turney, T. D. Crawford, and C. D. Sherrill,
+ J. Chem. Theory Comput. 13(7) pp 3185--3197 (2017).
+ (doi: 10.1021/acs.jctc.7b00174)
+
+
+ Additional Contributions by
+ P. Kraus, H. Kruse, M. H. Lechner, M. C. Schieber, R. A. Shaw,
+ A. Alenaizan, R. Galvelis, Z. L. Glick, S. Lehtola, and J. P. Misiewicz
+
+ -----------------------------------------------------------------------
+
+
+ Psi4 started on: Wednesday, 19 May 2021 05:19PM
+
+ Process ID: 926400
+ Host: lub-srv02.chem.uzh.ch
+ PSIDATADIR: /home/ruhan/softwares/conda/miniconda3/envs/ml/share/psi4
+ Memory: 500.0 MiB
+ Threads: 8
+
+ ==> Input File <==
+
+--------------------------------------------------------------------------
+molecule{
+ 0 1
+ C -0.000005 0.000003 -0.000012
+ H -1.000476 0.220553 -0.345252
+ H 0.685136 0.744281 -0.381359
+ H 0.019210 0.012713 1.080868
+ H 0.296163 -0.977568 -0.354188
+ symmetry c1
+}
+
+set basis 3-21g
+set ccenergy print 3
+set scf print 1
+set scf_type direct
+EMP4 = energy('mp4')
+--------------------------------------------------------------------------
+
+ Memory set to 186.265 GiB by Python driver.
+
+*** tstart() called on lub-srv02.chem.uzh.ch
+*** at Wed May 19 17:19:27 2021
+
+ => Loading Basis Set <=
+
+ Name: 3-21G
+ Role: ORBITAL
+ Keyword: BASIS
+ atoms 1 entry C line 68 file /home/ruhan/softwares/conda/miniconda3/envs/ml/share/psi4/basis/3-21g.gbs
+ atoms 2-5 entry H line 21 file /home/ruhan/softwares/conda/miniconda3/envs/ml/share/psi4/basis/3-21g.gbs
+
+
+ ---------------------------------------------------------
+ SCF
+ by Justin Turney, Rob Parrish, Andy Simmonett
+ and Daniel G. A. Smith
+ RHF Reference
+ 8 Threads, 190734 MiB Core
+ ---------------------------------------------------------
+
+ ==> Geometry <==
+
+ Molecular point group: c1
+ Full point group: C1
+
+ Geometry (in Angstrom), charge = 0, multiplicity = 1:
+
+ Center X Y Z Mass
+ ------------ ----------------- ----------------- ----------------- -----------------
+ C -0.000003331902 0.000002074581 -0.000007355332 12.000000000000
+ H -1.000474331902 0.220552074581 -0.345247355332 1.007825032230
+ H 0.685137668098 0.744280074581 -0.381354355332 1.007825032230
+ H 0.019211668098 0.012712074581 1.080872644668 1.007825032230
+ H 0.296164668098 -0.977568925419 -0.354183355332 1.007825032230
+
+ Running in c1 symmetry.
+
+ Rotational constants: A = 5.36671 B = 5.36663 C = 5.36656 [cm^-1]
+ Rotational constants: A = 160890.02096 B = 160887.62251 C = 160885.54415 [MHz]
+ Nuclear repulsion = 13.545858955071694
+
+ Charge = 0
+ Multiplicity = 1
+ Electrons = 10
+ Nalpha = 5
+ Nbeta = 5
+
+ ==> Algorithm <==
+
+ SCF Algorithm Type is DIRECT.
+ DIIS enabled.
+ MOM disabled.
+ Fractional occupation disabled.
+ Guess Type is SAD.
+ Energy threshold = 1.00e-08
+ Density threshold = 1.00e-08
+ Integral threshold = 0.00e+00
+
+ ==> Primary Basis <==
+
+ Basis Set: 3-21G
+ Blend: 3-21G
+ Number of shells: 13
+ Number of basis function: 17
+ Number of Cartesian functions: 17
+ Spherical Harmonics?: false
+ Max angular momentum: 1
+
+ => Loading Basis Set <=
+
+ Name: (3-21G AUX)
+ Role: JKFIT
+ Keyword: DF_BASIS_SCF
+ atoms 1 entry C line 203 file /home/ruhan/softwares/conda/miniconda3/envs/ml/share/psi4/basis/def2-svp-jkfit.gbs
+ atoms 2-5 entry H line 23 file /home/ruhan/softwares/conda/miniconda3/envs/ml/share/psi4/basis/def2-svp-jkfit.gbs
+
+ Starting with a DF guess...
+
+ ==> Pre-Iterations <==
+
+ -------------------------------------------------------
+ Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
+ -------------------------------------------------------
+ A 17 17 0 0 0 0
+ -------------------------------------------------------
+ Total 17 17 5 5 5 0
+ -------------------------------------------------------
+
+ ==> Integral Setup <==
+
+ DFHelper Memory: AOs need 0.001 GiB; user supplied 139.698 GiB. Using in-core AOs.
+
+ ==> MemDFJK: Density-Fitted J/K Matrices <==
+
+ J tasked: Yes
+ K tasked: Yes
+ wK tasked: No
+ OpenMP threads: 8
+ Memory [MiB]: 143051
+ Algorithm: Core
+ Schwarz Cutoff: 1E-12
+ Mask sparsity (%): 0.0000
+ Fitting Condition: 1E-10
+
+ => Auxiliary Basis Set <=
+
+ Basis Set: (3-21G AUX)
+ Blend: DEF2-SVP-JKFIT
+ Number of shells: 49
+ Number of basis function: 169
+ Number of Cartesian functions: 169
+ Spherical Harmonics?: false
+ Max angular momentum: 4
+
+ Minimum eigenvalue in the overlap matrix is 3.2771242202E-02.
+ Using Symmetric Orthogonalization.
+
+ SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.
+
+ ==> Iterations <==
+
+ Total Energy Delta E RMS |[F,P]|
+
+ @DF-RHF iter SAD: -39.46721269909806 -3.94672e+01 0.00000e+00
+ @DF-RHF iter 1: -39.94650631189901 -4.79294e-01 1.34208e-02 DIIS
+ @DF-RHF iter 2: -39.97321536430974 -2.67091e-02 5.04010e-03 DIIS
+ @DF-RHF iter 3: -39.97669017978264 -3.47482e-03 7.44573e-04 DIIS
+ @DF-RHF iter 4: -39.97686892843632 -1.78749e-04 9.13732e-05 DIIS
+ @DF-RHF iter 5: -39.97687092848435 -2.00005e-06 1.94375e-06 DIIS
+ @DF-RHF iter 6: -39.97687092930330 -8.18950e-10 1.59496e-07 DIIS
+ @DF-RHF iter 7: -39.97687092931028 -6.98464e-12 1.89064e-08 DIIS
+ @DF-RHF iter 8: -39.97687092931038 -9.94760e-14 7.35349e-10 DIIS
+
+ DF guess converged.
+
+ ==> DirectJK: Integral-Direct J/K Matrices <==
+
+ J tasked: Yes
+ K tasked: Yes
+ wK tasked: No
+ Integrals threads: 8
+ Schwarz Cutoff: 1E-12
+
+ @RHF iter 9: -39.97686865148121 -3.99769e+01 6.13522e-07 DIIS
+ @RHF iter 10: -39.97686865155352 -7.23119e-11 2.55995e-07 DIIS
+ @RHF iter 11: -39.97686865156216 -8.63309e-12 4.91479e-08 DIIS
+ @RHF iter 12: -39.97686865156301 -8.52651e-13 6.08026e-09 DIIS
+ Energy and wave function converged.
+
+
+ ==> Post-Iterations <==
+
+ Orbital Energies [Eh]
+ ---------------------
+
+ Doubly Occupied:
+
+ 1A -11.143601 2A -0.946621 3A -0.545326
+ 4A -0.545317 5A -0.545306
+
+ Virtual:
+
+ 6A 0.297150 7A 0.353143 8A 0.353149
+ 9A 0.353154 10A 0.922017 11A 0.922018
+ 12A 0.922020 13A 1.336104 14A 1.360701
+ 15A 1.360718 16A 1.360731 17A 1.956618
+
+ Final Occupation by Irrep:
+ A
+ DOCC [ 5 ]
+
+ @RHF Final Energy: -39.97686865156301
+
+ => Energetics <=
+
+ Nuclear Repulsion Energy = 13.5458589550716937
+ One-Electron Energy = -79.5931125462608691
+ Two-Electron Energy = 26.0703849396261624
+ Total Energy = -39.9768686515630094
+
+Computation Completed
+
+
+Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0]
+
+Properties computed using the SCF density matrix
+
+ Nuclear Dipole Moment: [e a0]
+ X: 0.0000 Y: -0.0000 Z: 0.0001
+
+ Electronic Dipole Moment: [e a0]
+ X: -0.0000 Y: 0.0000 Z: -0.0001
+
+ Dipole Moment: [e a0]
+ X: 0.0000 Y: -0.0000 Z: 0.0000 Total: 0.0000
+
+ Dipole Moment: [D]
+ X: 0.0000 Y: -0.0000 Z: 0.0000 Total: 0.0000
+
+
+*** tstop() called on lub-srv02.chem.uzh.ch at Wed May 19 17:19:28 2021
+Module time:
+ user time = 8.05 seconds = 0.13 minutes
+ system time = 0.04 seconds = 0.00 minutes
+ total time = 1 seconds = 0.02 minutes
+Total time:
+ user time = 8.05 seconds = 0.13 minutes
+ system time = 0.04 seconds = 0.00 minutes
+ total time = 1 seconds = 0.02 minutes
+ MINTS: Wrapper to libmints.
+ by Justin Turney
+
+ Calculation information:
+ Number of threads: 8
+ Number of atoms: 5
+ Number of AO shells: 13
+ Number of SO shells: 13
+ Number of primitives: 21
+ Number of atomic orbitals: 17
+ Number of basis functions: 17
+
+ Number of irreps: 1
+ Integral cutoff 1.00e-12
+ Number of functions per irrep: [ 17 ]
+
+ OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals
+ stored in file 35.
+
+ Computing two-electron integrals...done
+ Computed 10959 non-zero two-electron integrals.
+ Stored in file 33.
+
+
+*** tstart() called on lub-srv02.chem.uzh.ch
+*** at Wed May 19 17:19:28 2021
+
+ ==> Transform all two-electron integrals <==
+
+ Presorting SO-basis two-electron integrals.
+ Sorting File: SO Ints (nn|nn) nbuckets = 1
+ Transforming the one-electron integrals and constructing Fock matrices
+ Starting first half-transformation.
+ Sorting half-transformed integrals.
+ First half integral transformation complete.
+ Starting second half-transformation.
+ Two-electron integral transformation complete.
+
+*** tstop() called on lub-srv02.chem.uzh.ch at Wed May 19 17:19:29 2021
+Module time:
+ user time = 0.10 seconds = 0.00 minutes
+ system time = 0.02 seconds = 0.00 minutes
+ total time = 1 seconds = 0.02 minutes
+Total time:
+ user time = 10.12 seconds = 0.17 minutes
+ system time = 0.07 seconds = 0.00 minutes
+ total time = 2 seconds = 0.03 minutes
+
+*** tstart() called on lub-srv02.chem.uzh.ch
+*** at Wed May 19 17:19:29 2021
+
+
+ **********************************************************
+ * *
+ * CCSD Integral Sort *
+ * *
+ **********************************************************
+
+
+ CC integral sort will use 0.28 mb
+
+ Number of (ab|cd) temporary files: 2
+ Number of (ab|ci) temporary files: 3
+ Starting temporary file number: 270
+
+ Initial sort........done.
+
+ Sort (IJ|KL)........done.
+ Sort (IJ|KA) 1/2....done.
+ Sort (IJ|KA) 2/2....done.
+ Sort (IA|JB)........done.
+ Sort (IJ|AB)........done.
+ Sort (IA|BC) 1/3....done.
+ Sort (IA|BC) 2/3....done.
+ Sort (IA|BC) 3/3....done.
+ Sort (AB|CD) 1/2....done.
+ Sort (AB|CD) 2/2....done.
+
+
+*** tstop() called on lub-srv02.chem.uzh.ch at Wed May 19 17:19:30 2021
+Module time:
+ user time = 0.29 seconds = 0.00 minutes
+ system time = 0.04 seconds = 0.00 minutes
+ total time = 1 seconds = 0.02 minutes
+Total time:
+ user time = 10.41 seconds = 0.17 minutes
+ system time = 0.11 seconds = 0.00 minutes
+ total time = 3 seconds = 0.05 minutes
+
+*** tstart() called on lub-srv02.chem.uzh.ch
+*** at Wed May 19 17:19:30 2021
+
+
+
+ *****************************************************
+ * *
+ * MP4 *
+ * Eugene DePrince *
+ * *
+ *****************************************************
+
+
+
+ ==> Input parameters <==
+
+ Freeze core orbitals? no
+ Use frozen natural orbitals? no
+ r_convergence: 1.000e-07
+ e_convergence: 1.000e-06
+ Number of DIIS vectors: 8
+ Number of frozen core orbitals: 0
+ Number of active occupied orbitals: 5
+ Number of active virtual orbitals: 12
+ Number of frozen virtual orbitals: 0
+
+ ==> Memory <==
+
+ available memory = 190734.86 mb
+ minimum memory requirements for QCISD = 0.09 mb
+ memory requirements for QCISD(T) = 0.38 mb
+
+ ==> Define tiling <==
+
+ v(ab,cd) diagrams will be evaluated in 1 blocks.
+ v(ab,ci) diagrams will be evaluated in 1 blocks over ov2.
+ v(ab,ci) diagrams will be evaluated in 1 blocks over ov.
+
+ Allocate cpu memory ( 0.15 mb).....done.
+ Initialize cpu memory..................done.
+
+ ==> MP4(SDQ) <==
+
+ 1st-order doubles amplitudes...............done.
+ MP2 energy.................................done.
+ MP3 energy.................................done.
+ 2nd-order singles and doubles amplitudes...done.
+ MP4(SD)....................................done.
+ MP4(Q).....................................done.
+
+ OS MP2 correlation energy: -0.083422870399
+ SS MP2 correlation energy: -0.016478923807
+ MP2 correlation energy: -0.099901794206
+ * MP2 total energy: -40.076770445769
+
+ OS MP2.5 correlation energy: -0.076494673044
+ SS MP2.5 correlation energy: -0.049053356398
+ MP2.5 correlation energy: -0.106493993561
+ * MP2.5 total energy: -40.083362645124
+
+ OS MP3 correlation energy: -0.083470287422
+ SS MP3 correlation energy: -0.048669941375
+ MP3 correlation energy: -0.113086192916
+ * MP3 total energy: -40.089954844479
+
+ OS MP4(SDQ) correlation energy: -0.087717023187
+ SS MP4(SDQ) correlation energy: -0.047678172739
+ MP4(SDQ) correlation energy: -0.116936212273
+ * MP4(SDQ) total energy: -40.093804863836
+
+
+*** tstop() called on lub-srv02.chem.uzh.ch at Wed May 19 17:19:31 2021
+Module time:
+ user time = 6.74 seconds = 0.11 minutes
+ system time = 0.02 seconds = 0.00 minutes
+ total time = 1 seconds = 0.02 minutes
+Total time:
+ user time = 17.15 seconds = 0.29 minutes
+ system time = 0.13 seconds = 0.00 minutes
+ total time = 4 seconds = 0.07 minutes
+
+*** tstart() called on lub-srv02.chem.uzh.ch
+*** at Wed May 19 17:19:31 2021
+
+
+ *******************************************************
+ * *
+ * MP4(T) *
+ * *
+ *******************************************************
+
+ num_threads: 8
+ available memory: 190734.86 mb
+ memory requirements: 0.38 mb
+
+ Number of ijk combinations: 35
+
+ Computing (T) correction...
+
+ % complete total time
+ 31.4 0 s
+ 65.7 0 s
+ 91.4 0 s
+
+ MP4(T) correlation energy: -0.001501114018
+
+ MP4(SDTQ) correlation energy: -0.118437326291
+ * MP4(SDTQ) total energy: -40.095305977854
+
+
+*** tstop() called on lub-srv02.chem.uzh.ch at Wed May 19 17:19:31 2021
+Module time:
+ user time = 0.57 seconds = 0.01 minutes
+ system time = 0.01 seconds = 0.00 minutes
+ total time = 0 seconds = 0.00 minutes
+Total time:
+ user time = 17.72 seconds = 0.30 minutes
+ system time = 0.14 seconds = 0.00 minutes
+ total time = 4 seconds = 0.07 minutes
+
+ Psi4 stopped on: Wednesday, 19 May 2021 05:19PM
+ Psi4 wall time for execution: 0:00:04.82
+
+*** Psi4 exiting successfully. Buy a developer a beer!
diff --git a/examples/ch4_200_031/ref/timer.dat b/examples/ch4_200_031/ref/timer.dat
new file mode 100644
index 0000000..312dea8
--- /dev/null
+++ b/examples/ch4_200_031/ref/timer.dat
@@ -0,0 +1,346 @@
+
+Host: lub-srv02.chem.uzh.ch
+
+Timers On : Wed May 19 14:45:50 2021
+Timers Off: Wed May 19 14:45:53 2021
+
+Wall Time: 2.55 seconds
+
+ Time (seconds)
+Module User System Wall Calls
+Total PK formation time : 0.383u 0.017s 0.116w 1 calls
+HF: Form core H : 0.483u 0.000s 0.043w 1 calls
+HF: Form S/X : 0.000u 0.000s 0.000w 1 calls
+HF: Guess : 3.933u 0.000s 0.295w 1 calls
+SAD Guess : 3.717u 0.000s 0.280w 1 calls
+HF: Form G : 0.000u 0.000s 0.000w 6 calls
+JK: D : 0.000u 0.000s 0.000w 6 calls
+JK: USO2AO : 0.000u 0.000s 0.000w 6 calls
+JK: JK : 0.000u 0.000s 0.000w 6 calls
+PK computes JK : 0.000u 0.000s 0.000w 6 calls
+JK: AO2USO : 0.000u 0.000s 0.000w 6 calls
+HF: Form F : 0.000u 0.000s 0.000w 6 calls
+HF: Form D : 0.000u 0.000s 0.000w 6 calls
+HF: DIIS : 0.033u 0.000s 0.004w 5 calls
+DIISManager::add_entry : 0.000u 0.000s 0.000w 5 calls
+DIISManager::extrapolate : 0.000u 0.000s 0.000w 5 calls
+bMatrix setup : 0.000u 0.000s 0.000w 5 calls
+bMatrix pseudoinverse : 0.000u 0.000s 0.000w 5 calls
+New vector : 0.000u 0.000s 0.000w 5 calls
+HF: Form C : 0.000u 0.000s 0.000w 5 calls
+FNOCC: Initializing Integrals : 0.000u 0.000s 0.000w 1 calls
+FNOCC: Two Elec Int Trans. : 0.200u 0.017s 0.200w 1 calls
+
+--------------------------------------------------------------------------------------
+Total PK formation time : 0.383u 0.017s 0.116w 1 calls
+HF: Form core H : 0.483u 0.000s 0.043w 1 calls
+HF: Form S/X : 0.000u 0.000s 0.000w 1 calls
+HF: Guess : 3.933u 0.000s 0.295w 1 calls
+| SAD Guess : 3.717u 0.000s 0.280w 1 calls
+HF: Form G : 0.000u 0.000s 0.000w 6 calls
+| JK: D : 0.000u 0.000s 0.000w 6 calls
+| JK: USO2AO : 0.000u 0.000s 0.000w 6 calls
+| JK: JK : 0.000u 0.000s 0.000w 6 calls
+| | PK computes JK : 0.000u 0.000s 0.000w 6 calls
+| JK: AO2USO : 0.000u 0.000s 0.000w 6 calls
+HF: Form F : 0.000u 0.000s 0.000w 6 calls
+HF: Form D : 0.000u 0.000s 0.000w 6 calls
+HF: DIIS : 0.033u 0.000s 0.004w 5 calls
+| DIISManager::add_entry : 0.000u 0.000s 0.000w 5 calls
+| DIISManager::extrapolate : 0.000u 0.000s 0.000w 5 calls
+| | bMatrix setup : 0.000u 0.000s 0.000w 5 calls
+| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 5 calls
+| | New vector : 0.000u 0.000s 0.000w 5 calls
+HF: Form C : 0.000u 0.000s 0.000w 5 calls
+FNOCC: Initializing Integrals : 0.000u 0.000s 0.000w 1 calls
+FNOCC: Two Elec Int Trans. : 0.200u 0.017s 0.200w 1 calls
+
+**************************************************************************************
+
+Host: lub-srv02.chem.uzh.ch
+
+Timers On : Wed May 19 14:46:18 2021
+Timers Off: Wed May 19 14:46:20 2021
+
+Wall Time: 2.04 seconds
+
+ Time (seconds)
+Module User System Wall Calls
+Total PK formation time : 0.517u 0.000s 0.073w 1 calls
+HF: Form core H : 0.500u 0.000s 0.044w 1 calls
+HF: Form S/X : 0.000u 0.000s 0.000w 1 calls
+HF: Guess : 4.100u 0.000s 0.307w 1 calls
+SAD Guess : 3.900u 0.000s 0.291w 1 calls
+HF: Form G : 0.000u 0.000s 0.001w 6 calls
+JK: D : 0.000u 0.000s 0.000w 6 calls
+JK: USO2AO : 0.000u 0.000s 0.000w 6 calls
+JK: JK : 0.000u 0.000s 0.000w 6 calls
+PK computes JK : 0.000u 0.000s 0.000w 6 calls
+JK: AO2USO : 0.000u 0.000s 0.000w 6 calls
+HF: Form F : 0.000u 0.000s 0.000w 6 calls
+HF: Form D : 0.000u 0.000s 0.000w 6 calls
+HF: DIIS : 0.050u 0.000s 0.005w 5 calls
+DIISManager::add_entry : 0.000u 0.000s 0.001w 5 calls
+DIISManager::extrapolate : 0.000u 0.000s 0.001w 5 calls
+bMatrix setup : 0.000u 0.000s 0.000w 5 calls
+bMatrix pseudoinverse : 0.000u 0.000s 0.000w 5 calls
+New vector : 0.000u 0.000s 0.000w 5 calls
+HF: Form C : 0.000u 0.000s 0.000w 5 calls
+FNOCC: Initializing Integrals : 0.000u 0.000s 0.000w 1 calls
+FNOCC: Two Elec Int Trans. : 0.200u 0.017s 0.206w 1 calls
+
+--------------------------------------------------------------------------------------
+Total PK formation time : 0.517u 0.000s 0.073w 1 calls
+HF: Form core H : 0.500u 0.000s 0.044w 1 calls
+HF: Form S/X : 0.000u 0.000s 0.000w 1 calls
+HF: Guess : 4.100u 0.000s 0.307w 1 calls
+| SAD Guess : 3.900u 0.000s 0.291w 1 calls
+HF: Form G : 0.000u 0.000s 0.001w 6 calls
+| JK: D : 0.000u 0.000s 0.000w 6 calls
+| JK: USO2AO : 0.000u 0.000s 0.000w 6 calls
+| JK: JK : 0.000u 0.000s 0.000w 6 calls
+| | PK computes JK : 0.000u 0.000s 0.000w 6 calls
+| JK: AO2USO : 0.000u 0.000s 0.000w 6 calls
+HF: Form F : 0.000u 0.000s 0.000w 6 calls
+HF: Form D : 0.000u 0.000s 0.000w 6 calls
+HF: DIIS : 0.050u 0.000s 0.005w 5 calls
+| DIISManager::add_entry : 0.000u 0.000s 0.001w 5 calls
+| DIISManager::extrapolate : 0.000u 0.000s 0.001w 5 calls
+| | bMatrix setup : 0.000u 0.000s 0.000w 5 calls
+| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 5 calls
+| | New vector : 0.000u 0.000s 0.000w 5 calls
+HF: Form C : 0.000u 0.000s 0.000w 5 calls
+FNOCC: Initializing Integrals : 0.000u 0.000s 0.000w 1 calls
+FNOCC: Two Elec Int Trans. : 0.200u 0.017s 0.206w 1 calls
+
+**************************************************************************************
+
+Host: lub-srv02.chem.uzh.ch
+
+Timers On : Wed May 19 14:48:21 2021
+Timers Off: Wed May 19 14:48:24 2021
+
+Wall Time: 2.84 seconds
+
+ Time (seconds)
+Module User System Wall Calls
+Total PK formation time : 0.500u 0.017s 0.068w 1 calls
+HF: Form core H : 0.550u 0.000s 0.049w 1 calls
+HF: Form S/X : 0.000u 0.000s 0.000w 1 calls
+HF: Guess : 3.517u 0.000s 0.262w 1 calls
+SAD Guess : 3.300u 0.000s 0.247w 1 calls
+HF: Form G : 0.000u 0.000s 0.000w 6 calls
+JK: D : 0.000u 0.000s 0.000w 6 calls
+JK: USO2AO : 0.000u 0.000s 0.000w 6 calls
+JK: JK : 0.000u 0.000s 0.000w 6 calls
+PK computes JK : 0.000u 0.000s 0.000w 6 calls
+JK: AO2USO : 0.000u 0.000s 0.000w 6 calls
+HF: Form F : 0.000u 0.000s 0.000w 6 calls
+HF: Form D : 0.000u 0.000s 0.000w 6 calls
+HF: DIIS : 0.100u 0.000s 0.003w 5 calls
+DIISManager::add_entry : 0.050u 0.000s 0.000w 5 calls
+DIISManager::extrapolate : 0.000u 0.000s 0.000w 5 calls
+bMatrix setup : 0.000u 0.000s 0.000w 5 calls
+bMatrix pseudoinverse : 0.000u 0.000s 0.000w 5 calls
+New vector : 0.000u 0.000s 0.000w 5 calls
+HF: Form C : 0.000u 0.000s 0.000w 5 calls
+trans_ints : 2.650u 0.000s 0.492w 1 calls
+Trans (OO|OO) : 2.150u 0.000s 0.184w 1 calls
+Trans (OO|OV) : 0.183u 0.000s 0.033w 1 calls
+Trans (OO|VV) : 0.017u 0.000s 0.033w 1 calls
+Trans (OV|OV) : 0.000u 0.000s 0.083w 1 calls
+Trans (OV|VV) : 0.000u 0.000s 0.033w 1 calls
+Trans (VV|VV) : 0.000u 0.000s 0.084w 1 calls
+Sort chem -> phys : 0.000u 0.000s 0.000w 1 calls
+Sort (OO|OO) -> <OO|OO> : 0.000u 0.000s 0.000w 1 calls
+Sort (OO|OV) -> <OO|OV> : 0.000u 0.000s 0.000w 1 calls
+Sort (OV|OV) -> <OO|VV> : 0.000u 0.000s 0.000w 1 calls
+Sort (OO|VV) -> <OV|OV> : 0.000u 0.000s 0.000w 1 calls
+Sort (OV|VV) -> <OV|VV> : 0.000u 0.000s 0.000w 1 calls
+Sort (VV|VV) -> <VV|VV> : 0.000u 0.000s 0.000w 1 calls
+Trans OEI : 0.000u 0.000s 0.000w 1 calls
+Build Denominators : 0.000u 0.000s 0.000w 1 calls
+T2(1) : 0.617u 0.000s 0.050w 1 calls
+MP2 Energy : 0.367u 0.000s 0.033w 1 calls
+T2(2) : 0.750u 0.000s 0.063w 1 calls
+MP3 Energy : 0.300u 0.000s 0.033w 1 calls
+
+--------------------------------------------------------------------------------------
+Total PK formation time : 0.500u 0.017s 0.068w 1 calls
+HF: Form core H : 0.550u 0.000s 0.049w 1 calls
+HF: Form S/X : 0.000u 0.000s 0.000w 1 calls
+HF: Guess : 3.517u 0.000s 0.262w 1 calls
+| SAD Guess : 3.300u 0.000s 0.247w 1 calls
+HF: Form G : 0.000u 0.000s 0.000w 6 calls
+| JK: D : 0.000u 0.000s 0.000w 6 calls
+| JK: USO2AO : 0.000u 0.000s 0.000w 6 calls
+| JK: JK : 0.000u 0.000s 0.000w 6 calls
+| | PK computes JK : 0.000u 0.000s 0.000w 6 calls
+| JK: AO2USO : 0.000u 0.000s 0.000w 6 calls
+HF: Form F : 0.000u 0.000s 0.000w 6 calls
+HF: Form D : 0.000u 0.000s 0.000w 6 calls
+HF: DIIS : 0.100u 0.000s 0.003w 5 calls
+| DIISManager::add_entry : 0.050u 0.000s 0.000w 5 calls
+| DIISManager::extrapolate : 0.000u 0.000s 0.000w 5 calls
+| | bMatrix setup : 0.000u 0.000s 0.000w 5 calls
+| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 5 calls
+| | New vector : 0.000u 0.000s 0.000w 5 calls
+HF: Form C : 0.000u 0.000s 0.000w 5 calls
+trans_ints : 2.650u 0.000s 0.492w 1 calls
+| Trans (OO|OO) : 2.150u 0.000s 0.184w 1 calls
+| Trans (OO|OV) : 0.183u 0.000s 0.033w 1 calls
+| Trans (OO|VV) : 0.017u 0.000s 0.033w 1 calls
+| Trans (OV|OV) : 0.000u 0.000s 0.083w 1 calls
+| Trans (OV|VV) : 0.000u 0.000s 0.033w 1 calls
+| Trans (VV|VV) : 0.000u 0.000s 0.084w 1 calls
+| Sort chem -> phys : 0.000u 0.000s 0.000w 1 calls
+| | Sort (OO|OO) -> <OO|OO> : 0.000u 0.000s 0.000w 1 calls
+| | Sort (OO|OV) -> <OO|OV> : 0.000u 0.000s 0.000w 1 calls
+| | Sort (OV|OV) -> <OO|VV> : 0.000u 0.000s 0.000w 1 calls
+| | Sort (OO|VV) -> <OV|OV> : 0.000u 0.000s 0.000w 1 calls
+| | Sort (OV|VV) -> <OV|VV> : 0.000u 0.000s 0.000w 1 calls
+| | Sort (VV|VV) -> <VV|VV> : 0.000u 0.000s 0.000w 1 calls
+| Trans OEI : 0.000u 0.000s 0.000w 1 calls
+| Build Denominators : 0.000u 0.000s 0.000w 1 calls
+T2(1) : 0.617u 0.000s 0.050w 1 calls
+MP2 Energy : 0.367u 0.000s 0.033w 1 calls
+T2(2) : 0.750u 0.000s 0.063w 1 calls
+MP3 Energy : 0.300u 0.000s 0.033w 1 calls
+
+**************************************************************************************
+
+Host: lub-srv02.chem.uzh.ch
+
+Timers On : Wed May 19 14:50:58 2021
+Timers Off: Wed May 19 14:51:03 2021
+
+Wall Time: 5.13 seconds
+
+ Time (seconds)
+Module User System Wall Calls
+Total PK formation time : 0.500u 0.000s 0.076w 1 calls
+HF: Form core H : 0.600u 0.017s 0.052w 1 calls
+HF: Form S/X : 0.000u 0.000s 0.001w 1 calls
+HF: Guess : 4.083u 0.017s 0.309w 1 calls
+SAD Guess : 3.767u 0.017s 0.287w 1 calls
+HF: Form G : 0.050u 0.000s 0.001w 9 calls
+JK: D : 0.000u 0.000s 0.000w 9 calls
+JK: USO2AO : 0.000u 0.000s 0.000w 9 calls
+JK: JK : 0.050u 0.000s 0.001w 9 calls
+PK computes JK : 0.050u 0.000s 0.001w 9 calls
+JK: AO2USO : 0.000u 0.000s 0.000w 9 calls
+HF: Form F : 0.000u 0.000s 0.000w 9 calls
+HF: Form D : 0.000u 0.000s 0.000w 9 calls
+HF: DIIS : 0.100u 0.017s 0.006w 8 calls
+DIISManager::add_entry : 0.050u 0.000s 0.001w 8 calls
+DIISManager::extrapolate : 0.000u 0.000s 0.001w 8 calls
+bMatrix setup : 0.000u 0.000s 0.000w 8 calls
+bMatrix pseudoinverse : 0.000u 0.000s 0.000w 8 calls
+New vector : 0.000u 0.000s 0.000w 8 calls
+HF: Form C : 0.000u 0.000s 0.001w 8 calls
+FNOCC: Initializing Integrals : 0.000u 0.000s 0.000w 1 calls
+FNOCC: Two Elec Int Trans. : 0.133u 0.050s 0.197w 1 calls
+FNOCC: CC energy : 13.083u 0.117s 2.784w 1 calls
+FNOCC: triples : 0.717u 0.000s 0.145w 1 calls
+
+--------------------------------------------------------------------------------------
+Total PK formation time : 0.500u 0.000s 0.076w 1 calls
+HF: Form core H : 0.600u 0.017s 0.052w 1 calls
+HF: Form S/X : 0.000u 0.000s 0.001w 1 calls
+HF: Guess : 4.083u 0.017s 0.309w 1 calls
+| SAD Guess : 3.767u 0.017s 0.287w 1 calls
+HF: Form G : 0.050u 0.000s 0.001w 9 calls
+| JK: D : 0.000u 0.000s 0.000w 9 calls
+| JK: USO2AO : 0.000u 0.000s 0.000w 9 calls
+| JK: JK : 0.050u 0.000s 0.001w 9 calls
+| | PK computes JK : 0.050u 0.000s 0.001w 9 calls
+| JK: AO2USO : 0.000u 0.000s 0.000w 9 calls
+HF: Form F : 0.000u 0.000s 0.000w 9 calls
+HF: Form D : 0.000u 0.000s 0.000w 9 calls
+HF: DIIS : 0.100u 0.017s 0.006w 8 calls
+| DIISManager::add_entry : 0.050u 0.000s 0.001w 8 calls
+| DIISManager::extrapolate : 0.000u 0.000s 0.001w 8 calls
+| | bMatrix setup : 0.000u 0.000s 0.000w 8 calls
+| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 8 calls
+| | New vector : 0.000u 0.000s 0.000w 8 calls
+HF: Form C : 0.000u 0.000s 0.001w 8 calls
+FNOCC: Initializing Integrals : 0.000u 0.000s 0.000w 1 calls
+FNOCC: Two Elec Int Trans. : 0.133u 0.050s 0.197w 1 calls
+FNOCC: CC energy : 13.083u 0.117s 2.784w 1 calls
+| FNOCC: triples : 0.717u 0.000s 0.145w 1 calls
+
+**************************************************************************************
+
+Host: lub-srv02.chem.uzh.ch
+
+Timers On : Wed May 19 17:19:26 2021
+Timers Off: Wed May 19 17:19:31 2021
+
+Wall Time: 5.61 seconds
+
+ Time (seconds)
+Module User System Wall Calls
+DFH: sparsity prep : 0.033u 0.000s 0.017w 1 calls
+DFH: initialize() : 0.900u 0.017s 0.115w 1 calls
+DFH: AO Construction : 0.000u 0.000s 0.001w 1 calls
+DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls
+HF: Form core H : 0.467u 0.000s 0.041w 1 calls
+HF: Form S/X : 0.000u 0.000s 0.000w 1 calls
+HF: Guess : 4.000u 0.000s 0.298w 1 calls
+SAD Guess : 3.783u 0.000s 0.282w 1 calls
+HF: Form G : 2.950u 0.000s 0.220w 13 calls
+JK: D : 0.000u 0.000s 0.000w 13 calls
+JK: USO2AO : 0.000u 0.000s 0.000w 13 calls
+JK: JK : 2.950u 0.000s 0.219w 13 calls
+DFH: compute_JK() : 0.050u 0.000s 0.001w 9 calls
+DFH: Grabbing AOs : 0.000u 0.000s 0.000w 9 calls
+DFH: compute_J : 0.000u 0.000s 0.000w 9 calls
+DFH: compute_K : 0.033u 0.000s 0.000w 9 calls
+JK: AO2USO : 0.000u 0.000s 0.000w 13 calls
+HF: Form F : 0.000u 0.000s 0.000w 13 calls
+HF: Form D : 0.000u 0.000s 0.000w 13 calls
+HF: DIIS : 0.150u 0.000s 0.009w 12 calls
+DIISManager::add_entry : 0.000u 0.000s 0.000w 12 calls
+DIISManager::extrapolate : 0.000u 0.000s 0.001w 12 calls
+bMatrix setup : 0.000u 0.000s 0.000w 12 calls
+bMatrix pseudoinverse : 0.000u 0.000s 0.001w 12 calls
+New vector : 0.000u 0.000s 0.000w 12 calls
+HF: Form C : 0.000u 0.000s 0.001w 12 calls
+FNOCC: Initializing Integrals : 0.000u 0.000s 0.000w 1 calls
+FNOCC: Two Elec Int Trans. : 0.150u 0.033s 0.196w 1 calls
+FNOCC: CC energy : 12.667u 0.117s 2.778w 1 calls
+FNOCC: triples : 0.950u 0.017s 0.261w 1 calls
+
+--------------------------------------------------------------------------------------
+DFH: sparsity prep : 0.033u 0.000s 0.017w 1 calls
+DFH: initialize() : 0.900u 0.017s 0.115w 1 calls
+| DFH: AO Construction : 0.000u 0.000s 0.001w 1 calls
+| DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls
+HF: Form core H : 0.467u 0.000s 0.041w 1 calls
+HF: Form S/X : 0.000u 0.000s 0.000w 1 calls
+HF: Guess : 4.000u 0.000s 0.298w 1 calls
+| SAD Guess : 3.783u 0.000s 0.282w 1 calls
+HF: Form G : 2.950u 0.000s 0.220w 13 calls
+| JK: D : 0.000u 0.000s 0.000w 13 calls
+| JK: USO2AO : 0.000u 0.000s 0.000w 13 calls
+| JK: JK : 2.950u 0.000s 0.219w 13 calls
+| | DFH: compute_JK() : 0.050u 0.000s 0.001w 9 calls
+| | | DFH: Grabbing AOs : 0.000u 0.000s 0.000w 9 calls
+| | | DFH: compute_J : 0.000u 0.000s 0.000w 9 calls
+| | | DFH: compute_K : 0.033u 0.000s 0.000w 9 calls
+| JK: AO2USO : 0.000u 0.000s 0.000w 13 calls
+HF: Form F : 0.000u 0.000s 0.000w 13 calls
+HF: Form D : 0.000u 0.000s 0.000w 13 calls
+HF: DIIS : 0.150u 0.000s 0.009w 12 calls
+| DIISManager::add_entry : 0.000u 0.000s 0.000w 12 calls
+| DIISManager::extrapolate : 0.000u 0.000s 0.001w 12 calls
+| | bMatrix setup : 0.000u 0.000s 0.000w 12 calls
+| | bMatrix pseudoinverse : 0.000u 0.000s 0.001w 12 calls
+| | New vector : 0.000u 0.000s 0.000w 12 calls
+HF: Form C : 0.000u 0.000s 0.001w 12 calls
+FNOCC: Initializing Integrals : 0.000u 0.000s 0.000w 1 calls
+FNOCC: Two Elec Int Trans. : 0.150u 0.033s 0.196w 1 calls
+FNOCC: CC energy : 12.667u 0.117s 2.778w 1 calls
+| FNOCC: triples : 0.950u 0.017s 0.261w 1 calls
+
+**************************************************************************************
diff --git a/examples/ch4_50_011/calcu/INTDUMP b/examples/ch4_50_011/calcu/INTDUMP
new file mode 100644
index 0000000..343f2e2
--- /dev/null
+++ b/examples/ch4_50_011/calcu/INTDUMP
@@ -0,0 +1,23571 @@
+&FCI
+NORB=17,
+NELEC=10,
+MS2=0,
+UHF=.FALSE.,
+ORBSYM=1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,
+ISYM=1,
+&END
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diff --git a/examples/ch4_50_011/calcu/input.dat b/examples/ch4_50_011/calcu/input.dat
new file mode 100644
index 0000000..a004ea7
--- /dev/null
+++ b/examples/ch4_50_011/calcu/input.dat
@@ -0,0 +1,17 @@
+molecule{
+ 0 1
+ C -0.000005 0.000003 -0.000012
+ H -1.000476 0.220553 -0.345252
+ H 0.685136 0.744281 -0.381359
+ H 0.019210 0.012713 1.080868
+ H 0.296163 -0.977568 -0.354188
+ symmetry c1
+}
+
+set basis 3-21g
+set ccenergy print 3
+set scf print 1
+E, wfn = energy('scf', return_wfn=True)
+EMP2 = energy('mp2')
+fcidump(wfn)
+molden(wfn, 'scf.molden')
diff --git a/examples/ch4_50_011/calcu/output.dat b/examples/ch4_50_011/calcu/output.dat
new file mode 100644
index 0000000..9765082
--- /dev/null
+++ b/examples/ch4_50_011/calcu/output.dat
@@ -0,0 +1,557 @@
+
+ -----------------------------------------------------------------------
+ Psi4: An Open-Source Ab Initio Electronic Structure Package
+ Psi4 1.3.2 release
+
+ Git: Rev {HEAD} ecbda83
+
+
+ R. M. Parrish, L. A. Burns, D. G. A. Smith, A. C. Simmonett,
+ A. E. DePrince III, E. G. Hohenstein, U. Bozkaya, A. Yu. Sokolov,
+ R. Di Remigio, R. M. Richard, J. F. Gonthier, A. M. James,
+ H. R. McAlexander, A. Kumar, M. Saitow, X. Wang, B. P. Pritchard,
+ P. Verma, H. F. Schaefer III, K. Patkowski, R. A. King, E. F. Valeev,
+ F. A. Evangelista, J. M. Turney, T. D. Crawford, and C. D. Sherrill,
+ J. Chem. Theory Comput. 13(7) pp 3185--3197 (2017).
+ (doi: 10.1021/acs.jctc.7b00174)
+
+
+ Additional Contributions by
+ P. Kraus, H. Kruse, M. H. Lechner, M. C. Schieber, R. A. Shaw,
+ A. Alenaizan, R. Galvelis, Z. L. Glick, S. Lehtola, and J. P. Misiewicz
+
+ -----------------------------------------------------------------------
+
+
+ Psi4 started on: Wednesday, 19 May 2021 02:51PM
+
+ Process ID: 913128
+ Host: lub-srv02.chem.uzh.ch
+ PSIDATADIR: /home/ruhan/softwares/conda/miniconda3/envs/ml/share/psi4
+ Memory: 500.0 MiB
+ Threads: 8
+
+ ==> Input File <==
+
+--------------------------------------------------------------------------
+molecule{
+ 0 1
+ C -0.000005 0.000003 -0.000012
+ H -1.000476 0.220553 -0.345252
+ H 0.685136 0.744281 -0.381359
+ H 0.019210 0.012713 1.080868
+ H 0.296163 -0.977568 -0.354188
+ symmetry c1
+}
+
+set basis 3-21g
+set ccenergy print 3
+set scf print 1
+E, wfn = energy('scf', return_wfn=True)
+EMP2 = energy('mp2')
+fcidump(wfn)
+molden(wfn, 'scf.molden')
+--------------------------------------------------------------------------
+
+ Memory set to 186.265 GiB by Python driver.
+
+*** tstart() called on lub-srv02.chem.uzh.ch
+*** at Wed May 19 14:51:33 2021
+
+ => Loading Basis Set <=
+
+ Name: 3-21G
+ Role: ORBITAL
+ Keyword: BASIS
+ atoms 1 entry C line 68 file /home/ruhan/softwares/conda/miniconda3/envs/ml/share/psi4/basis/3-21g.gbs
+ atoms 2-5 entry H line 21 file /home/ruhan/softwares/conda/miniconda3/envs/ml/share/psi4/basis/3-21g.gbs
+
+
+ ---------------------------------------------------------
+ SCF
+ by Justin Turney, Rob Parrish, Andy Simmonett
+ and Daniel G. A. Smith
+ RHF Reference
+ 8 Threads, 190734 MiB Core
+ ---------------------------------------------------------
+
+ ==> Geometry <==
+
+ Molecular point group: c1
+ Full point group: C1
+
+ Geometry (in Angstrom), charge = 0, multiplicity = 1:
+
+ Center X Y Z Mass
+ ------------ ----------------- ----------------- ----------------- -----------------
+ C -0.000003331902 0.000002074581 -0.000007355332 12.000000000000
+ H -1.000474331902 0.220552074581 -0.345247355332 1.007825032230
+ H 0.685137668098 0.744280074581 -0.381354355332 1.007825032230
+ H 0.019211668098 0.012712074581 1.080872644668 1.007825032230
+ H 0.296164668098 -0.977568925419 -0.354183355332 1.007825032230
+
+ Running in c1 symmetry.
+
+ Rotational constants: A = 5.36671 B = 5.36663 C = 5.36656 [cm^-1]
+ Rotational constants: A = 160890.02096 B = 160887.62251 C = 160885.54415 [MHz]
+ Nuclear repulsion = 13.545858955071694
+
+ Charge = 0
+ Multiplicity = 1
+ Electrons = 10
+ Nalpha = 5
+ Nbeta = 5
+
+ ==> Algorithm <==
+
+ SCF Algorithm Type is DF.
+ DIIS enabled.
+ MOM disabled.
+ Fractional occupation disabled.
+ Guess Type is SAD.
+ Energy threshold = 1.00e-06
+ Density threshold = 1.00e-06
+ Integral threshold = 0.00e+00
+
+ ==> Primary Basis <==
+
+ Basis Set: 3-21G
+ Blend: 3-21G
+ Number of shells: 13
+ Number of basis function: 17
+ Number of Cartesian functions: 17
+ Spherical Harmonics?: false
+ Max angular momentum: 1
+
+ => Loading Basis Set <=
+
+ Name: (3-21G AUX)
+ Role: JKFIT
+ Keyword: DF_BASIS_SCF
+ atoms 1 entry C line 203 file /home/ruhan/softwares/conda/miniconda3/envs/ml/share/psi4/basis/def2-svp-jkfit.gbs
+ atoms 2-5 entry H line 23 file /home/ruhan/softwares/conda/miniconda3/envs/ml/share/psi4/basis/def2-svp-jkfit.gbs
+
+ ==> Pre-Iterations <==
+
+ -------------------------------------------------------
+ Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
+ -------------------------------------------------------
+ A 17 17 0 0 0 0
+ -------------------------------------------------------
+ Total 17 17 5 5 5 0
+ -------------------------------------------------------
+
+ ==> Integral Setup <==
+
+ DFHelper Memory: AOs need 0.001 GiB; user supplied 139.698 GiB. Using in-core AOs.
+
+ ==> MemDFJK: Density-Fitted J/K Matrices <==
+
+ J tasked: Yes
+ K tasked: Yes
+ wK tasked: No
+ OpenMP threads: 8
+ Memory [MiB]: 143051
+ Algorithm: Core
+ Schwarz Cutoff: 1E-12
+ Mask sparsity (%): 0.0000
+ Fitting Condition: 1E-10
+
+ => Auxiliary Basis Set <=
+
+ Basis Set: (3-21G AUX)
+ Blend: DEF2-SVP-JKFIT
+ Number of shells: 49
+ Number of basis function: 169
+ Number of Cartesian functions: 169
+ Spherical Harmonics?: false
+ Max angular momentum: 4
+
+ Minimum eigenvalue in the overlap matrix is 3.2771242202E-02.
+ Using Symmetric Orthogonalization.
+
+ SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.
+
+ ==> Iterations <==
+
+ Total Energy Delta E RMS |[F,P]|
+
+ @DF-RHF iter SAD: -39.46721269909807 -3.94672e+01 0.00000e+00
+ @DF-RHF iter 1: -39.94650631189905 -4.79294e-01 1.34208e-02 DIIS
+ @DF-RHF iter 2: -39.97321536430969 -2.67091e-02 5.04010e-03 DIIS
+ @DF-RHF iter 3: -39.97669017978262 -3.47482e-03 7.44573e-04 DIIS
+ @DF-RHF iter 4: -39.97686892843629 -1.78749e-04 9.13732e-05 DIIS
+ @DF-RHF iter 5: -39.97687092848440 -2.00005e-06 1.94375e-06 DIIS
+ @DF-RHF iter 6: -39.97687092930329 -8.18893e-10 1.59496e-07 DIIS
+ Energy and wave function converged.
+
+
+ ==> Post-Iterations <==
+
+ Orbital Energies [Eh]
+ ---------------------
+
+ Doubly Occupied:
+
+ 1A -11.143621 2A -0.946625 3A -0.545325
+ 4A -0.545316 5A -0.545305
+
+ Virtual:
+
+ 6A 0.297160 7A 0.353167 8A 0.353172
+ 9A 0.353177 10A 0.922049 11A 0.922050
+ 12A 0.922052 13A 1.336128 14A 1.360719
+ 15A 1.360736 16A 1.360749 17A 1.956651
+
+ Final Occupation by Irrep:
+ A
+ DOCC [ 5 ]
+
+ @DF-RHF Final Energy: -39.97687092930329
+
+ => Energetics <=
+
+ Nuclear Repulsion Energy = 13.5458589550716937
+ One-Electron Energy = -79.5930733354826998
+ Two-Electron Energy = 26.0703434511077141
+ Total Energy = -39.9768709293032884
+
+Computation Completed
+
+
+Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0]
+
+Properties computed using the SCF density matrix
+
+ Nuclear Dipole Moment: [e a0]
+ X: 0.0000 Y: -0.0000 Z: 0.0001
+
+ Electronic Dipole Moment: [e a0]
+ X: -0.0000 Y: 0.0000 Z: -0.0001
+
+ Dipole Moment: [e a0]
+ X: 0.0000 Y: -0.0000 Z: 0.0000 Total: 0.0000
+
+ Dipole Moment: [D]
+ X: 0.0000 Y: -0.0000 Z: 0.0000 Total: 0.0000
+
+
+*** tstop() called on lub-srv02.chem.uzh.ch at Wed May 19 14:51:34 2021
+Module time:
+ user time = 5.55 seconds = 0.09 minutes
+ system time = 0.01 seconds = 0.00 minutes
+ total time = 1 seconds = 0.02 minutes
+Total time:
+ user time = 5.55 seconds = 0.09 minutes
+ system time = 0.01 seconds = 0.00 minutes
+ total time = 1 seconds = 0.02 minutes
+ SCF Algorithm Type (re)set to DF.
+
+*** tstart() called on lub-srv02.chem.uzh.ch
+*** at Wed May 19 14:51:34 2021
+
+ => Loading Basis Set <=
+
+ Name: 3-21G
+ Role: ORBITAL
+ Keyword: BASIS
+ atoms 1 entry C line 68 file /home/ruhan/softwares/conda/miniconda3/envs/ml/share/psi4/basis/3-21g.gbs
+ atoms 2-5 entry H line 21 file /home/ruhan/softwares/conda/miniconda3/envs/ml/share/psi4/basis/3-21g.gbs
+
+
+ ---------------------------------------------------------
+ SCF
+ by Justin Turney, Rob Parrish, Andy Simmonett
+ and Daniel G. A. Smith
+ RHF Reference
+ 8 Threads, 190734 MiB Core
+ ---------------------------------------------------------
+
+ ==> Geometry <==
+
+ Molecular point group: c1
+ Full point group: C1
+
+ Geometry (in Angstrom), charge = 0, multiplicity = 1:
+
+ Center X Y Z Mass
+ ------------ ----------------- ----------------- ----------------- -----------------
+ C -0.000003331902 0.000002074581 -0.000007355332 12.000000000000
+ H -1.000474331902 0.220552074581 -0.345247355332 1.007825032230
+ H 0.685137668098 0.744280074581 -0.381354355332 1.007825032230
+ H 0.019211668098 0.012712074581 1.080872644668 1.007825032230
+ H 0.296164668098 -0.977568925419 -0.354183355332 1.007825032230
+
+ Running in c1 symmetry.
+
+ Rotational constants: A = 5.36671 B = 5.36663 C = 5.36656 [cm^-1]
+ Rotational constants: A = 160890.02096 B = 160887.62251 C = 160885.54415 [MHz]
+ Nuclear repulsion = 13.545858955071694
+
+ Charge = 0
+ Multiplicity = 1
+ Electrons = 10
+ Nalpha = 5
+ Nbeta = 5
+
+ ==> Algorithm <==
+
+ SCF Algorithm Type is DF.
+ DIIS enabled.
+ MOM disabled.
+ Fractional occupation disabled.
+ Guess Type is SAD.
+ Energy threshold = 1.00e-08
+ Density threshold = 1.00e-08
+ Integral threshold = 0.00e+00
+
+ ==> Primary Basis <==
+
+ Basis Set: 3-21G
+ Blend: 3-21G
+ Number of shells: 13
+ Number of basis function: 17
+ Number of Cartesian functions: 17
+ Spherical Harmonics?: false
+ Max angular momentum: 1
+
+ => Loading Basis Set <=
+
+ Name: (3-21G AUX)
+ Role: JKFIT
+ Keyword: DF_BASIS_SCF
+ atoms 1 entry C line 203 file /home/ruhan/softwares/conda/miniconda3/envs/ml/share/psi4/basis/def2-svp-jkfit.gbs
+ atoms 2-5 entry H line 23 file /home/ruhan/softwares/conda/miniconda3/envs/ml/share/psi4/basis/def2-svp-jkfit.gbs
+
+ ==> Pre-Iterations <==
+
+ -------------------------------------------------------
+ Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
+ -------------------------------------------------------
+ A 17 17 0 0 0 0
+ -------------------------------------------------------
+ Total 17 17 5 5 5 0
+ -------------------------------------------------------
+
+ ==> Integral Setup <==
+
+ DFHelper Memory: AOs need 0.001 GiB; user supplied 139.698 GiB. Using in-core AOs.
+
+ ==> MemDFJK: Density-Fitted J/K Matrices <==
+
+ J tasked: Yes
+ K tasked: Yes
+ wK tasked: No
+ OpenMP threads: 8
+ Memory [MiB]: 143051
+ Algorithm: Core
+ Schwarz Cutoff: 1E-12
+ Mask sparsity (%): 0.0000
+ Fitting Condition: 1E-10
+
+ => Auxiliary Basis Set <=
+
+ Basis Set: (3-21G AUX)
+ Blend: DEF2-SVP-JKFIT
+ Number of shells: 49
+ Number of basis function: 169
+ Number of Cartesian functions: 169
+ Spherical Harmonics?: false
+ Max angular momentum: 4
+
+ Minimum eigenvalue in the overlap matrix is 3.2771242202E-02.
+ Using Symmetric Orthogonalization.
+
+ SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.
+
+ ==> Iterations <==
+
+ Total Energy Delta E RMS |[F,P]|
+
+ @DF-RHF iter SAD: -39.46721269909569 -3.94672e+01 0.00000e+00
+ @DF-RHF iter 1: -39.94650631189908 -4.79294e-01 1.34208e-02 DIIS
+ @DF-RHF iter 2: -39.97321536430972 -2.67091e-02 5.04010e-03 DIIS
+ @DF-RHF iter 3: -39.97669017978266 -3.47482e-03 7.44573e-04 DIIS
+ @DF-RHF iter 4: -39.97686892843629 -1.78749e-04 9.13732e-05 DIIS
+ @DF-RHF iter 5: -39.97687092848436 -2.00005e-06 1.94375e-06 DIIS
+ @DF-RHF iter 6: -39.97687092930330 -8.18943e-10 1.59496e-07 DIIS
+ @DF-RHF iter 7: -39.97687092931032 -7.01306e-12 1.89064e-08 DIIS
+ @DF-RHF iter 8: -39.97687092931039 -7.81597e-14 7.35348e-10 DIIS
+ Energy and wave function converged.
+
+
+ ==> Post-Iterations <==
+
+ Orbital Energies [Eh]
+ ---------------------
+
+ Doubly Occupied:
+
+ 1A -11.143621 2A -0.946625 3A -0.545325
+ 4A -0.545316 5A -0.545305
+
+ Virtual:
+
+ 6A 0.297160 7A 0.353167 8A 0.353172
+ 9A 0.353177 10A 0.922049 11A 0.922050
+ 12A 0.922052 13A 1.336128 14A 1.360719
+ 15A 1.360736 16A 1.360749 17A 1.956651
+
+ Final Occupation by Irrep:
+ A
+ DOCC [ 5 ]
+
+ @DF-RHF Final Energy: -39.97687092931039
+
+ => Energetics <=
+
+ Nuclear Repulsion Energy = 13.5458589550716937
+ One-Electron Energy = -79.5930774005520050
+ Two-Electron Energy = 26.0703475161699174
+ Total Energy = -39.9768709293103939
+
+Computation Completed
+
+
+Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0]
+
+Properties computed using the SCF density matrix
+
+ Nuclear Dipole Moment: [e a0]
+ X: 0.0000 Y: -0.0000 Z: 0.0001
+
+ Electronic Dipole Moment: [e a0]
+ X: -0.0000 Y: 0.0000 Z: -0.0001
+
+ Dipole Moment: [e a0]
+ X: 0.0000 Y: -0.0000 Z: 0.0000 Total: 0.0000
+
+ Dipole Moment: [D]
+ X: 0.0000 Y: -0.0000 Z: 0.0000 Total: 0.0000
+
+
+*** tstop() called on lub-srv02.chem.uzh.ch at Wed May 19 14:51:35 2021
+Module time:
+ user time = 5.96 seconds = 0.10 minutes
+ system time = 0.03 seconds = 0.00 minutes
+ total time = 1 seconds = 0.02 minutes
+Total time:
+ user time = 11.54 seconds = 0.19 minutes
+ system time = 0.04 seconds = 0.00 minutes
+ total time = 2 seconds = 0.03 minutes
+
+*** tstart() called on lub-srv02.chem.uzh.ch
+*** at Wed May 19 14:51:35 2021
+
+
+ //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
+ // DFMP2 //
+ //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
+
+ => Loading Basis Set <=
+
+ Name: (3-21G AUX)
+ Role: RIFIT
+ Keyword: DF_BASIS_MP2
+ atoms 1 entry C line 270 file /home/ruhan/softwares/conda/miniconda3/envs/ml/share/psi4/basis/def2-qzvpp-ri.gbs
+ atoms 2-5 entry H line 24 file /home/ruhan/softwares/conda/miniconda3/envs/ml/share/psi4/basis/def2-qzvpp-ri.gbs
+
+ --------------------------------------------------------
+ DF-MP2
+ 2nd-Order Density-Fitted Moller-Plesset Theory
+ RMP2 Wavefunction, 8 Threads
+
+ Rob Parrish, Justin Turney, Andy Simmonett,
+ Ed Hohenstein, and C. David Sherrill
+ --------------------------------------------------------
+
+ => Auxiliary Basis Set <=
+
+ Basis Set: (3-21G AUX)
+ Blend: DEF2-QZVPP-RI
+ Number of shells: 97
+ Number of basis function: 365
+ Number of Cartesian functions: 475
+ Spherical Harmonics?: true
+ Max angular momentum: 5
+
+ --------------------------------------------------------
+ NBF = 17, NAUX = 365
+ --------------------------------------------------------
+ CLASS FOCC OCC AOCC AVIR VIR FVIR
+ PAIRS 0 5 5 12 12 0
+ --------------------------------------------------------
+
+ -----------------------------------------------------------
+ ==================> DF-MP2 Energies <====================
+ -----------------------------------------------------------
+ Reference Energy = -39.9768709293103939 [Eh]
+ Singles Energy = -0.0000000000000000 [Eh]
+ Same-Spin Energy = -0.0164789002764691 [Eh]
+ Opposite-Spin Energy = -0.0834213416813995 [Eh]
+ Correlation Energy = -0.0999002419578686 [Eh]
+ Total Energy = -40.0767711712682626 [Eh]
+ -----------------------------------------------------------
+ ================> DF-SCS-MP2 Energies <==================
+ -----------------------------------------------------------
+ SCS Same-Spin Scale = 0.3333333333333333 [-]
+ SCS Opposite-Spin Scale = 1.2000000000000000 [-]
+ SCS Same-Spin Energy = -0.0054929667588230 [Eh]
+ SCS Opposite-Spin Energy = -0.1001056100176795 [Eh]
+ SCS Correlation Energy = -0.1055985767765025 [Eh]
+ SCS Total Energy = -40.0824695060868947 [Eh]
+ -----------------------------------------------------------
+
+
+*** tstop() called on lub-srv02.chem.uzh.ch at Wed May 19 14:51:35 2021
+Module time:
+ user time = 2.42 seconds = 0.04 minutes
+ system time = 0.01 seconds = 0.00 minutes
+ total time = 0 seconds = 0.00 minutes
+Total time:
+ user time = 13.99 seconds = 0.23 minutes
+ system time = 0.05 seconds = 0.00 minutes
+ total time = 2 seconds = 0.03 minutes
+Writing integrals in FCIDUMP format to INTDUMP
+ MINTS: Wrapper to libmints.
+ by Justin Turney
+
+ Calculation information:
+ Number of threads: 8
+ Number of atoms: 5
+ Number of AO shells: 13
+ Number of SO shells: 13
+ Number of primitives: 21
+ Number of atomic orbitals: 17
+ Number of basis functions: 17
+
+ Number of irreps: 1
+ Integral cutoff 0.00e+00
+ Number of functions per irrep: [ 17 ]
+
+ OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals
+ stored in file 35.
+
+ Computing two-electron integrals...done
+ Computed 11229 non-zero two-electron integrals.
+ Stored in file 33.
+
+ Presorting SO-basis two-electron integrals.
+ Sorting File: SO Ints (nn|nn) nbuckets = 1
+ Transforming the one-electron integrals and constructing Fock matrices
+ Starting first half-transformation.
+ Sorting half-transformed integrals.
+ First half integral transformation complete.
+ Starting second half-transformation.
+ Two-electron integral transformation complete.
+Integral transformation complete!
+Writing TEI integrals in FCIDUMP format to INTDUMP
+Writing frozen core operator in FCIDUMP format to INTDUMP
+Writing orbital energies in FCIDUMP format to INTDUMP
+Writing frozen core + nuclear repulsion energy in FCIDUMP format to INTDUMP
+Done generating INTDUMP with integrals in FCIDUMP format.
+
+ Psi4 stopped on: Wednesday, 19 May 2021 02:51PM
+ Psi4 wall time for execution: 0:00:03.09
+
+*** Psi4 exiting successfully. Buy a developer a beer!
diff --git a/examples/ch4_50_011/calcu/scf.molden b/examples/ch4_50_011/calcu/scf.molden
new file mode 100644
index 0000000..c9e8a09
--- /dev/null
+++ b/examples/ch4_50_011/calcu/scf.molden
@@ -0,0 +1,410 @@
+[Molden Format]
+[Atoms] (AU)
+C 1 6 -0.000006296383 0.000003920389 -0.000013899562
+H 2 1 -1.890622482846 0.416783017359 -0.652422947115
+H 3 1 1.294722550939 1.406485501593 -0.720655288327
+H 4 1 0.036304791118 0.024022339444 2.042553274923
+H 5 1 0.559670110742 -1.847337537801 -0.669309539772
+[GTO]
+ 1 0
+ s 3 1.00
+ 172.2560000000 0.0617669000
+ 25.9109000000 0.3587940000
+ 5.5333500000 0.7007130000
+ s 2 1.00
+ 3.6649800000 -0.3958970000
+ 0.7705450000 1.2158400000
+ p 2 1.00
+ 3.6649800000 0.2364600000
+ 0.7705450000 0.8606190000
+ s 1 1.00
+ 0.1958570000 1.0000000000
+ p 1 1.00
+ 0.1958570000 1.0000000000
+
+ 2 0
+ s 2 1.00
+ 5.4471780000 0.1562850000
+ 0.8245470000 0.9046910000
+ s 1 1.00
+ 0.1831920000 1.0000000000
+
+ 3 0
+ s 2 1.00
+ 5.4471780000 0.1562850000
+ 0.8245470000 0.9046910000
+ s 1 1.00
+ 0.1831920000 1.0000000000
+
+ 4 0
+ s 2 1.00
+ 5.4471780000 0.1562850000
+ 0.8245470000 0.9046910000
+ s 1 1.00
+ 0.1831920000 1.0000000000
+
+ 5 0
+ s 2 1.00
+ 5.4471780000 0.1562850000
+ 0.8245470000 0.9046910000
+ s 1 1.00
+ 0.1831920000 1.0000000000
+
+[MO]
+ Sym= A
+ Ene= -1.11436208918125246e+01
+ Spin= Alpha
+ Occup= 2.00000000000000000e+00
+ 1 9.87090267139957733e-01
+ 2 9.93961255752813660e-02
+ 3 7.53083418583933610e-08
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+ 15 1.41542419965530498e-02
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+ 17 1.41543602675852243e-02
+ Sym= A
+ Ene= -9.46625047390203589e-01
+ Spin= Alpha
+ Occup= 2.00000000000000000e+00
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+ Sym= A
+ Ene= -5.45325333317006167e-01
+ Spin= Alpha
+ Occup= 2.00000000000000000e+00
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+ 15 1.95287711353913408e-02
+ 16 7.94483796615551713e-02
+ 17 7.41676238080673511e-02
+ Sym= A
+ Ene= -5.45316125544269115e-01
+ Spin= Alpha
+ Occup= 2.00000000000000000e+00
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+ Sym= A
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+ Spin= Alpha
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+ 17 -1.20891722626741349e+00
+ Sym= A
+ Ene= 1.36074885087170161e+00
+ Spin= Alpha
+ Occup= 0.00000000000000000e+00
+ 1 2.70907084015826856e-07
+ 2 1.47069862936717692e-05
+ 3 8.61104300624774055e-01
+ 4 -4.61552743620341280e-02
+ 5 6.33878684327824210e-02
+ 6 -3.03354592567828346e-05
+ 7 -9.78959944759435041e-01
+ 8 5.24724299047330811e-02
+ 9 -7.20635801802537723e-02
+ 10 8.94168985662557647e-01
+ 11 -1.35305741810782143e+00
+ 12 -5.31785175942606658e-01
+ 13 8.04707818085949600e-01
+ 14 -8.45172797475440551e-02
+ 15 1.27901000411045879e-01
+ 16 -2.77869064768184237e-01
+ 17 4.20481075868220533e-01
+ Sym= A
+ Ene= 1.95665062404252788e+00
+ Spin= Alpha
+ Occup= 0.00000000000000000e+00
+ 1 1.65205874065269855e-02
+ 2 2.00421966549039210e+00
+ 3 4.20260159418158001e-06
+ 4 -2.84469811652947267e-06
+ 5 9.43119403940883029e-06
+ 6 -3.93755753128753261e+00
+ 7 -3.18613436851318188e-05
+ 8 2.17125412594842080e-05
+ 9 -7.15959827663794333e-05
+ 10 1.40380603267662774e-01
+ 11 7.79757496883596080e-01
+ 12 1.40401906297415641e-01
+ 13 7.79747089479605027e-01
+ 14 1.40450902837624847e-01
+ 15 7.79728446834714650e-01
+ 16 1.40413436482354659e-01
+ 17 7.79745079384803308e-01
diff --git a/examples/ch4_50_011/calcu/timer.dat b/examples/ch4_50_011/calcu/timer.dat
new file mode 100644
index 0000000..2fa91b5
--- /dev/null
+++ b/examples/ch4_50_011/calcu/timer.dat
@@ -0,0 +1,184 @@
+
+Host: lub-srv02.chem.uzh.ch
+
+Timers On : Wed May 19 13:24:27 2021
+Timers Off: Wed May 19 13:24:36 2021
+
+Wall Time: 9.37 seconds
+
+ Time (seconds)
+Module User System Wall Calls
+DFH: sparsity prep : 0.033u 0.000s 0.032w 2 calls
+DFH: initialize() : 1.100u 0.067s 0.236w 2 calls
+DFH: AO Construction : 0.000u 0.000s 0.003w 2 calls
+DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 2 calls
+HF: Form core H : 4.683u 0.017s 0.710w 2 calls
+HF: Form S/X : 0.000u 0.000s 0.001w 2 calls
+HF: Guess : 8.233u 0.033s 0.623w 2 calls
+SAD Guess : 7.750u 0.033s 0.586w 2 calls
+HF: Form G : 0.033u 0.000s 0.003w 12 calls
+JK: D : 0.000u 0.000s 0.000w 12 calls
+JK: USO2AO : 0.000u 0.000s 0.000w 12 calls
+JK: JK : 0.033u 0.000s 0.002w 12 calls
+DFH: compute_JK() : 0.033u 0.000s 0.002w 12 calls
+DFH: Grabbing AOs : 0.000u 0.000s 0.000w 12 calls
+DFH: compute_J : 0.000u 0.000s 0.001w 12 calls
+DFH: compute_K : 0.000u 0.000s 0.001w 12 calls
+JK: AO2USO : 0.000u 0.000s 0.000w 12 calls
+HF: Form F : 0.000u 0.000s 0.000w 12 calls
+HF: Form D : 0.000u 0.000s 0.000w 12 calls
+HF: DIIS : 2.717u 0.000s 0.255w 10 calls
+DIISManager::add_entry : 2.683u 0.000s 0.244w 10 calls
+DIISManager::extrapolate : 0.000u 0.000s 0.001w 10 calls
+bMatrix setup : 0.000u 0.000s 0.000w 10 calls
+bMatrix pseudoinverse : 0.000u 0.000s 0.001w 10 calls
+New vector : 0.000u 0.000s 0.000w 10 calls
+HF: Form C : 0.000u 0.000s 0.001w 10 calls
+DFMP2 Singles : 0.000u 0.000s 0.000w 1 calls
+DFMP2 Aia : 0.433u 0.000s 0.156w 1 calls
+DFMP2 (A|mn) : 0.017u 0.000s 0.002w 1 calls
+DFMP2 (A|mn)C_mi : 0.000u 0.000s 0.000w 1 calls
+DFMP2 (A|mi)C_na : 0.000u 0.000s 0.000w 1 calls
+DFMP2 Aia Write : 0.000u 0.000s 0.000w 1 calls
+DFMP2 Qia : 3.800u 0.017s 0.337w 1 calls
+DFMP2 Metric : 3.283u 0.017s 0.294w 1 calls
+DFMP2 Aia Read : 0.050u 0.000s 0.001w 1 calls
+DFMP2 (Q|A)(A|ia) : 0.000u 0.000s 0.000w 1 calls
+DFMP2 Qia Write : 0.000u 0.000s 0.000w 1 calls
+DFMP2 Energy : 0.650u 0.000s 0.057w 1 calls
+DFMP2 Qia Read : 0.000u 0.000s 0.000w 2 calls
+
+--------------------------------------------------------------------------------------
+DFH: sparsity prep : 0.033u 0.000s 0.032w 2 calls
+DFH: initialize() : 1.100u 0.067s 0.236w 2 calls
+| DFH: AO Construction : 0.000u 0.000s 0.003w 2 calls
+| DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 2 calls
+HF: Form core H : 4.683u 0.017s 0.710w 2 calls
+HF: Form S/X : 0.000u 0.000s 0.001w 2 calls
+HF: Guess : 8.233u 0.033s 0.623w 2 calls
+| SAD Guess : 7.750u 0.033s 0.586w 2 calls
+HF: Form G : 0.033u 0.000s 0.003w 12 calls
+| JK: D : 0.000u 0.000s 0.000w 12 calls
+| JK: USO2AO : 0.000u 0.000s 0.000w 12 calls
+| JK: JK : 0.033u 0.000s 0.002w 12 calls
+| | DFH: compute_JK() : 0.033u 0.000s 0.002w 12 calls
+| | | DFH: Grabbing AOs : 0.000u 0.000s 0.000w 12 calls
+| | | DFH: compute_J : 0.000u 0.000s 0.001w 12 calls
+| | | DFH: compute_K : 0.000u 0.000s 0.001w 12 calls
+| JK: AO2USO : 0.000u 0.000s 0.000w 12 calls
+HF: Form F : 0.000u 0.000s 0.000w 12 calls
+HF: Form D : 0.000u 0.000s 0.000w 12 calls
+HF: DIIS : 2.717u 0.000s 0.255w 10 calls
+| DIISManager::add_entry : 2.683u 0.000s 0.244w 10 calls
+| DIISManager::extrapolate : 0.000u 0.000s 0.001w 10 calls
+| | bMatrix setup : 0.000u 0.000s 0.000w 10 calls
+| | bMatrix pseudoinverse : 0.000u 0.000s 0.001w 10 calls
+| | New vector : 0.000u 0.000s 0.000w 10 calls
+HF: Form C : 0.000u 0.000s 0.001w 10 calls
+DFMP2 Singles : 0.000u 0.000s 0.000w 1 calls
+DFMP2 Aia : 0.433u 0.000s 0.156w 1 calls
+| DFMP2 (A|mn) : 0.017u 0.000s 0.002w 1 calls
+| DFMP2 (A|mn)C_mi : 0.000u 0.000s 0.000w 1 calls
+| DFMP2 (A|mi)C_na : 0.000u 0.000s 0.000w 1 calls
+| DFMP2 Aia Write : 0.000u 0.000s 0.000w 1 calls
+DFMP2 Qia : 3.800u 0.017s 0.337w 1 calls
+| DFMP2 Metric : 3.283u 0.017s 0.294w 1 calls
+| DFMP2 Aia Read : 0.050u 0.000s 0.001w 1 calls
+| DFMP2 (Q|A)(A|ia) : 0.000u 0.000s 0.000w 1 calls
+| DFMP2 Qia Write : 0.000u 0.000s 0.000w 1 calls
+DFMP2 Energy : 0.650u 0.000s 0.057w 1 calls
+| DFMP2 Qia Read : 0.000u 0.000s 0.000w 2 calls
+
+**************************************************************************************
+
+Host: lub-srv02.chem.uzh.ch
+
+Timers On : Wed May 19 14:51:32 2021
+Timers Off: Wed May 19 14:51:36 2021
+
+Wall Time: 3.50 seconds
+
+ Time (seconds)
+Module User System Wall Calls
+DFH: sparsity prep : 0.067u 0.000s 0.031w 2 calls
+DFH: initialize() : 1.817u 0.000s 0.233w 2 calls
+DFH: AO Construction : 0.017u 0.000s 0.003w 2 calls
+DFH: AO-Met. Contraction : 0.017u 0.000s 0.000w 2 calls
+HF: Form core H : 0.900u 0.000s 0.077w 2 calls
+HF: Form S/X : 0.000u 0.000s 0.000w 2 calls
+HF: Guess : 7.400u 0.017s 0.557w 2 calls
+SAD Guess : 7.017u 0.017s 0.526w 2 calls
+HF: Form G : 0.000u 0.000s 0.003w 16 calls
+JK: D : 0.000u 0.000s 0.000w 16 calls
+JK: USO2AO : 0.000u 0.000s 0.000w 16 calls
+JK: JK : 0.000u 0.000s 0.002w 16 calls
+DFH: compute_JK() : 0.000u 0.000s 0.002w 16 calls
+DFH: Grabbing AOs : 0.000u 0.000s 0.000w 16 calls
+DFH: compute_J : 0.000u 0.000s 0.000w 16 calls
+DFH: compute_K : 0.000u 0.000s 0.001w 16 calls
+JK: AO2USO : 0.000u 0.000s 0.000w 16 calls
+HF: Form F : 0.000u 0.000s 0.000w 16 calls
+HF: Form D : 0.000u 0.000s 0.000w 16 calls
+HF: DIIS : 0.133u 0.000s 0.009w 14 calls
+DIISManager::add_entry : 0.000u 0.000s 0.001w 14 calls
+DIISManager::extrapolate : 0.000u 0.000s 0.001w 14 calls
+bMatrix setup : 0.000u 0.000s 0.000w 14 calls
+bMatrix pseudoinverse : 0.000u 0.000s 0.000w 14 calls
+New vector : 0.000u 0.000s 0.000w 14 calls
+HF: Form C : 0.000u 0.000s 0.001w 14 calls
+DFMP2 Singles : 0.000u 0.000s 0.000w 1 calls
+DFMP2 Aia : 0.783u 0.017s 0.090w 1 calls
+DFMP2 (A|mn) : 0.033u 0.000s 0.004w 1 calls
+DFMP2 (A|mn)C_mi : 0.000u 0.000s 0.000w 1 calls
+DFMP2 (A|mi)C_na : 0.000u 0.000s 0.000w 1 calls
+DFMP2 Aia Write : 0.000u 0.000s 0.000w 1 calls
+DFMP2 Qia : 1.683u 0.000s 0.126w 1 calls
+DFMP2 Metric : 1.633u 0.000s 0.123w 1 calls
+DFMP2 Aia Read : 0.000u 0.000s 0.001w 1 calls
+DFMP2 (Q|A)(A|ia) : 0.000u 0.000s 0.000w 1 calls
+DFMP2 Qia Write : 0.000u 0.000s 0.000w 1 calls
+DFMP2 Energy : 0.183u 0.000s 0.018w 1 calls
+DFMP2 Qia Read : 0.000u 0.000s 0.000w 2 calls
+
+--------------------------------------------------------------------------------------
+DFH: sparsity prep : 0.067u 0.000s 0.031w 2 calls
+DFH: initialize() : 1.817u 0.000s 0.233w 2 calls
+| DFH: AO Construction : 0.017u 0.000s 0.003w 2 calls
+| DFH: AO-Met. Contraction : 0.017u 0.000s 0.000w 2 calls
+HF: Form core H : 0.900u 0.000s 0.077w 2 calls
+HF: Form S/X : 0.000u 0.000s 0.000w 2 calls
+HF: Guess : 7.400u 0.017s 0.557w 2 calls
+| SAD Guess : 7.017u 0.017s 0.526w 2 calls
+HF: Form G : 0.000u 0.000s 0.003w 16 calls
+| JK: D : 0.000u 0.000s 0.000w 16 calls
+| JK: USO2AO : 0.000u 0.000s 0.000w 16 calls
+| JK: JK : 0.000u 0.000s 0.002w 16 calls
+| | DFH: compute_JK() : 0.000u 0.000s 0.002w 16 calls
+| | | DFH: Grabbing AOs : 0.000u 0.000s 0.000w 16 calls
+| | | DFH: compute_J : 0.000u 0.000s 0.000w 16 calls
+| | | DFH: compute_K : 0.000u 0.000s 0.001w 16 calls
+| JK: AO2USO : 0.000u 0.000s 0.000w 16 calls
+HF: Form F : 0.000u 0.000s 0.000w 16 calls
+HF: Form D : 0.000u 0.000s 0.000w 16 calls
+HF: DIIS : 0.133u 0.000s 0.009w 14 calls
+| DIISManager::add_entry : 0.000u 0.000s 0.001w 14 calls
+| DIISManager::extrapolate : 0.000u 0.000s 0.001w 14 calls
+| | bMatrix setup : 0.000u 0.000s 0.000w 14 calls
+| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 14 calls
+| | New vector : 0.000u 0.000s 0.000w 14 calls
+HF: Form C : 0.000u 0.000s 0.001w 14 calls
+DFMP2 Singles : 0.000u 0.000s 0.000w 1 calls
+DFMP2 Aia : 0.783u 0.017s 0.090w 1 calls
+| DFMP2 (A|mn) : 0.033u 0.000s 0.004w 1 calls
+| DFMP2 (A|mn)C_mi : 0.000u 0.000s 0.000w 1 calls
+| DFMP2 (A|mi)C_na : 0.000u 0.000s 0.000w 1 calls
+| DFMP2 Aia Write : 0.000u 0.000s 0.000w 1 calls
+DFMP2 Qia : 1.683u 0.000s 0.126w 1 calls
+| DFMP2 Metric : 1.633u 0.000s 0.123w 1 calls
+| DFMP2 Aia Read : 0.000u 0.000s 0.001w 1 calls
+| DFMP2 (Q|A)(A|ia) : 0.000u 0.000s 0.000w 1 calls
+| DFMP2 Qia Write : 0.000u 0.000s 0.000w 1 calls
+DFMP2 Energy : 0.183u 0.000s 0.018w 1 calls
+| DFMP2 Qia Read : 0.000u 0.000s 0.000w 2 calls
+
+**************************************************************************************
diff --git a/examples/ch4_50_011/eneden/eneden.sh b/examples/ch4_50_011/eneden/eneden.sh
new file mode 100755
index 0000000..fb7a7e5
--- /dev/null
+++ b/examples/ch4_50_011/eneden/eneden.sh
@@ -0,0 +1,22 @@
+#! /bin/bash
+
+x=$1
+codes=../../../codes/eneden
+data=../prep
+
+# generate Ajb_200_031.C.npy Ajb_200_031.H.npy default use 8 cpu cores
+python $codes/prepare_Ajb.cpu.py $data/$x.scf.h5 $data/FCIDUMP_int2el.npy $data/$x.npz 0,2500 50_011.C.npy
+python $codes/prepare_Ajb.cpu.py $data/$x.scf.h5 $data/FCIDUMP_int2el.npy $data/$x.npz 2500,5000 50_011.H.npy
+
+# generate mp2_amp.npy mp3_amp.npy mp4_amp.npy (t_n) default use 8 cpu cores
+python $codes/int2el_mp2-pytorch.cpu.py $data/$x.scf.h5 $data/FCIDUMP_int2el.npy
+python $codes/int2el_mp3-pytorch.cpu.py $data/$x.scf.h5 $data/FCIDUMP_int2el.npy
+python $codes/int2el_mp4-pytorch.cpu-j.mat.py $data/$x.scf.h5 $data/FCIDUMP_int2el.npy
+
+# generate energy density for C and H
+for n in 2 3 4
+do
+ echo "Calculated MP$n:"
+ python $codes/Ajb_mpn.pytorch.py $data/$x.scf.h5 mp${n}_amp.npy Ajb_50_011.C.npy $data/$x.npz 0,2500 50_011.C.mp${n}.npy
+ python $codes/Ajb_mpn.pytorch.py $data/$x.scf.h5 mp${n}_amp.npy Ajb_50_011.H.npy $data/$x.npz 2500,5000 50_011.H.mp${n}.npy
+done
diff --git a/examples/ch4_50_011/prep/ch4.scf.h5 b/examples/ch4_50_011/prep/ch4.scf.h5
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diff --git a/examples/ch4_50_011/prep/ch4.scf.molden b/examples/ch4_50_011/prep/ch4.scf.molden
new file mode 100644
index 0000000..c9e8a09
--- /dev/null
+++ b/examples/ch4_50_011/prep/ch4.scf.molden
@@ -0,0 +1,410 @@
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+ 16 -2.77869064768184237e-01
+ 17 4.20481075868220533e-01
+ Sym= A
+ Ene= 1.95665062404252788e+00
+ Spin= Alpha
+ Occup= 0.00000000000000000e+00
+ 1 1.65205874065269855e-02
+ 2 2.00421966549039210e+00
+ 3 4.20260159418158001e-06
+ 4 -2.84469811652947267e-06
+ 5 9.43119403940883029e-06
+ 6 -3.93755753128753261e+00
+ 7 -3.18613436851318188e-05
+ 8 2.17125412594842080e-05
+ 9 -7.15959827663794333e-05
+ 10 1.40380603267662774e-01
+ 11 7.79757496883596080e-01
+ 12 1.40401906297415641e-01
+ 13 7.79747089479605027e-01
+ 14 1.40450902837624847e-01
+ 15 7.79728446834714650e-01
+ 16 1.40413436482354659e-01
+ 17 7.79745079384803308e-01
diff --git a/examples/ch4_50_011/prep/ch4.scf.wfn b/examples/ch4_50_011/prep/ch4.scf.wfn
new file mode 100644
index 0000000..7d547f3
--- /dev/null
+++ b/examples/ch4_50_011/prep/ch4.scf.wfn
@@ -0,0 +1,144 @@
+ Molden2AIM, Version 4.3.0 (02/09/2019) Time: Wed May 19 14:52:22 2021
+GAUSSIAN 17 MOL ORBITALS 27 PRIMITIVES 5 NUCLEI
+ C 1 (CENTRE 1) -0.00000630 0.00000392 -0.00001390 CHARGE = 6.0
+ H 2 (CENTRE 2) -1.89062248 0.41678302 -0.65242295 CHARGE = 1.0
+ H 3 (CENTRE 3) 1.29472255 1.40648550 -0.72065529 CHARGE = 1.0
+ H 4 (CENTRE 4) 0.03630479 0.02402234 2.04255327 CHARGE = 1.0
+ H 5 (CENTRE 5) 0.55967011 -1.84733754 -0.66930954 CHARGE = 1.0
+CENTRE ASSIGNMENTS 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3
+CENTRE ASSIGNMENTS 3 4 4 4 5 5 5
+TYPE ASSIGNMENTS 1 1 1 1 1 2 2 3 3 4 4 1 2 3 4 1 1 1 1 1
+TYPE ASSIGNMENTS 1 1 1 1 1 1 1
+EXPONENTS 0.1722560D+03 0.2591090D+02 0.5533350D+01 0.3664980D+01 0.7705450D+00
+EXPONENTS 0.3664980D+01 0.7705450D+00 0.3664980D+01 0.7705450D+00 0.3664980D+01
+EXPONENTS 0.7705450D+00 0.1958570D+00 0.1958570D+00 0.1958570D+00 0.1958570D+00
+EXPONENTS 0.5447178D+01 0.8245470D+00 0.1831920D+00 0.5447178D+01 0.8245470D+00
+EXPONENTS 0.1831920D+00 0.5447178D+01 0.8245470D+00 0.1831920D+00 0.5447178D+01
+EXPONENTS 0.8245470D+00 0.1831920D+00
+MO 1 MO 0.0 OCC NO = 2.0000000 ORB. ENERGY = 0.000000
+ 0.20661107D+01 0.28988388D+01 0.17784772D+01 -0.74287108D-01 0.70835745D-01
+ 0.12871533D-06 0.66694729D-07 -0.89258518D-07 -0.46249912D-07 0.29031982D-06
+ 0.15043121D-06 -0.15206937D-01 -0.79205261D-07 0.53985352D-07 -0.17799330D-06
+ -0.22741413D-03 -0.31947237D-03 0.28247659D-02 -0.22734311D-03 -0.31937260D-03
+ 0.28247498D-02 -0.22718300D-03 -0.31914767D-03 0.28247277D-02 -0.22730689D-03
+ -0.31932172D-03 0.28247513D-02
+MO 2 MO 0.0 OCC NO = 2.0000000 ORB. ENERGY = 0.000000
+ 0.43741902D+00 0.61371698D+00 0.37652375D+00 0.15138768D+00 -0.14435424D+00
+ -0.14865800D-05 -0.77028162D-06 0.14007839D-05 0.72582577D-06 -0.36047285D-05
+ -0.18678148D-05 -0.12867455D+00 -0.52497248D-06 0.36286723D-06 -0.11832678D-05
+ -0.48915640D-01 -0.68716907D-01 -0.43028120D-02 -0.48914907D-01 -0.68715877D-01
+ -0.43026893D-02 -0.48913436D-01 -0.68713810D-01 -0.43023779D-02 -0.48914657D-01
+ -0.68715526D-01 -0.43026029D-02
+MO 3 MO 0.0 OCC NO = 2.0000000 ORB. ENERGY = 0.000000
+ 0.30450011D-05 0.42722625D-05 0.26210914D-05 0.18397322D-05 -0.17542586D-05
+ 0.63898409D+00 0.33109398D+00 -0.23869405D-01 -0.12368096D-01 0.37478193D-01
+ 0.19419582D-01 -0.32477179D-06 0.57397938D-01 -0.21440969D-02 0.33665261D-02
+ -0.10409574D+00 -0.14623415D+00 -0.48830735D-01 0.64235064D-01 0.90237700D-01
+ 0.30132458D-01 0.83081027D-02 0.11671259D-01 0.38973094D-02 0.31553029D-01
+ 0.44325834D-01 0.14801452D-01
+MO 4 MO 0.0 OCC NO = 2.0000000 ORB. ENERGY = 0.000000
+ -0.21906784D-05 -0.30736123D-05 -0.18857031D-05 -0.12415689D-05 0.11838858D-05
+ 0.26820087D-01 0.13897012D-01 0.63792849D+00 0.33054701D+00 -0.50985157D-01
+ -0.26418308D-01 0.30842338D-06 0.24092119D-02 0.57303806D-01 -0.45798895D-02
+ 0.20814940D-01 0.29240920D-01 0.97645075D-02 0.81159712D-01 0.11401352D+00
+ 0.38073031D-01 -0.73588593D-02 -0.10337758D-01 -0.34521282D-02 -0.94616040D-01
+ -0.13291703D+00 -0.44385632D-01
+MO 5 MO 0.0 OCC NO = 2.0000000 ORB. ENERGY = 0.000000
+ -0.56242228D-05 -0.78910171D-05 -0.48412468D-05 -0.33600637D-05 0.32039559D-05
+ 0.35425318D-01 0.18355871D-01 -0.52430952D-01 -0.27167457D-01 -0.63738687D+00
+ -0.33026637D+00 0.63442879D-06 0.31822556D-02 -0.47098427D-02 -0.57256073D-01
+ 0.27400262D-01 0.38492008D-01 0.12854280D-01 0.36150310D-01 0.50784114D-01
+ 0.16959298D-01 -0.10907132D+00 -0.15322387D+00 -0.51169381D-01 0.45519937D-01
+ 0.63946607D-01 0.21354965D-01
+MO 6 MO 0.0 OCC NO = 0.0000000 ORB. ENERGY = 0.000000
+ 0.37456762D+00 0.52553386D+00 0.32242220D+00 0.30885818D-01 -0.29450869D-01
+ -0.95601232D-05 -0.49536433D-05 0.49093862D-05 0.25438321D-05 -0.20395949D-04
+ -0.10568301D-04 -0.53284868D+00 -0.57883291D-05 0.32088269D-05 -0.12508933D-04
+ -0.22290633D-02 -0.31313980D-02 0.19112651D+00 -0.22289340D-02 -0.31312162D-02
+ 0.19113004D+00 -0.22289563D-02 -0.31312476D-02 0.19113694D+00 -0.22290821D-02
+ -0.31314243D-02 0.19113113D+00
+MO 7 MO 0.0 OCC NO = 0.0000000 ORB. ENERGY = 0.000000
+ -0.10113814D-04 -0.14190099D-04 -0.87058196D-05 -0.16629811D-05 0.15857194D-05
+ 0.26701659D-01 0.13835647D-01 -0.35588273D-01 -0.18440307D-01 -0.45609383D+00
+ -0.23632814D+00 0.17111895D-04 0.15534383D-01 -0.20704546D-01 -0.26535011D+00
+ -0.81472347D-02 -0.11445271D-01 -0.90047131D-01 -0.10986116D-01 -0.15433345D-01
+ -0.12142759D+00 0.32667300D-01 0.45891166D-01 0.36108800D+00 -0.13537608D-01
+ -0.19017691D-01 -0.14963005D+00
+MO 8 MO 0.0 OCC NO = 0.0000000 ORB. ENERGY = 0.000000
+ -0.29179361D-05 -0.40939850D-05 -0.25117157D-05 -0.59761604D-06 0.56985092D-06
+ 0.24244849D-01 0.12562634D-01 0.45633555D+00 0.23645339D+00 -0.34186975D-01
+ -0.17714215D-01 0.46469061D-05 0.14105969D-01 0.26550256D+00 -0.19890756D-01
+ -0.58451140D-02 -0.82112418D-02 -0.64613431D-01 -0.24472916D-01 -0.34379660D-01
+ -0.27054311D+00 0.20329660D-02 0.28559195D-02 0.22476984D-01 0.28283618D-01
+ 0.39732951D-01 0.31267547D+00
+MO 9 MO 0.0 OCC NO = 0.0000000 ORB. ENERGY = 0.000000
+ 0.58118688D-05 0.81542923D-05 0.50027697D-05 0.92203089D-06 -0.87919353D-06
+ 0.45683437D+00 0.23671186D+00 -0.22137926D-01 -0.11470918D-01 0.28471096D-01
+ 0.14752494D-01 -0.99172347D-05 0.26580138D+00 -0.12880601D-01 0.16565777D-01
+ 0.31260718D-01 0.43915195D-01 0.34562264D+00 -0.18927291D-01 -0.26589142D-01
+ -0.20926862D+00 -0.26013821D-02 -0.36544330D-02 -0.28763530D-01 -0.97300568D-02
+ -0.13668827D-01 -0.10758064D+00
+MO 10 MO 0.0 OCC NO = 0.0000000 ORB. ENERGY = 0.000000
+ -0.35230270D-05 -0.49429526D-05 -0.30325689D-05 0.13448157D-04 -0.12823359D-04
+ 0.72144902D+00 0.37382375D+00 -0.93444399D+00 -0.48418855D+00 0.48715327D+00
+ 0.25242180D+00 0.53453639D-05 -0.13160078D+00 0.17044420D+00 -0.88853364D-01
+ -0.20580766D+00 -0.28911951D+00 0.23665577D-02 -0.72670099D-01 -0.10208727D+00
+ 0.84518183D-03 0.99226968D-01 0.13939448D+00 -0.11451747D-02 0.17922543D+00
+ 0.25177667D+00 -0.20586916D-02
+MO 11 MO 0.0 OCC NO = 0.0000000 ORB. ENERGY = 0.000000
+ -0.15881658D-05 -0.22282622D-05 -0.13670693D-05 0.54041070D-05 -0.51530334D-05
+ 0.93002679D+00 0.48189975D+00 0.84221064D+00 0.43639721D+00 0.23817152D+00
+ 0.12341021D+00 0.25740501D-05 -0.16964683D+00 -0.15361965D+00 -0.43440306D-01
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+ -0.16676802D+00 0.13718807D-02
+MO 12 MO 0.0 OCC NO = 0.0000000 ORB. ENERGY = 0.000000
+ 0.29244042D-05 0.41030601D-05 0.25172834D-05 -0.10907223D-04 0.10400475D-04
+ 0.49552726D+00 0.25676084D+00 -0.22021566D+00 -0.11410625D+00 -0.11562797D+01
+ -0.59913424D+00 -0.45010128D-05 -0.90388283D-01 0.40166692D-01 0.21089287D+00
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+ 0.20352472D+00 -0.16744203D-02
+MO 13 MO 0.0 OCC NO = 0.0000000 ORB. ENERGY = 0.000000
+ 0.27297719D+00 0.38299828D+00 0.23497468D+00 0.10198285D+00 -0.97244751D-01
+ 0.21569575D-04 0.11176423D-04 -0.42189540D-04 -0.21860799D-04 0.67266295D-04
+ 0.34854491D-04 -0.69435923D-01 -0.72737328D-05 0.83915780D-05 -0.18693417D-04
+ 0.26689220D+00 0.37493134D+00 -0.48895364D-01 0.26690022D+00 0.37494260D+00
+ -0.48894373D-01 0.26689859D+00 0.37494031D+00 -0.48875620D-01 0.26689090D+00
+ 0.37492951D+00 -0.48882618D-01
+MO 14 MO 0.0 OCC NO = 0.0000000 ORB. ENERGY = 0.000000
+ 0.12732727D-05 0.17864543D-05 0.10960141D-05 0.19761462D-04 -0.18843349D-04
+ 0.10081486D+00 0.52237908D-01 -0.13541063D+00 -0.70163945D-01 -0.14681611D+01
+ -0.76073772D+00 0.10389118D-04 -0.12454301D-01 0.16728158D-01 0.18137150D+00
+ -0.87469006D-01 -0.12287684D+00 0.66510401D-01 -0.12281847D+00 -0.17253593D+00
+ 0.93389672D-01 0.36893688D+00 0.51828415D+00 -0.28054016D+00 -0.15863887D+00
+ -0.22285658D+00 0.12062734D+00
+MO 15 MO 0.0 OCC NO = 0.0000000 ORB. ENERGY = 0.000000
+ 0.51204773D-05 0.71842414D-05 0.44076302D-05 0.85862208D-05 -0.81873068D-05
+ 0.88296469D-01 0.45751420D-01 0.14695233D+01 0.76144355D+00 -0.12947393D+00
+ -0.67087802D-01 0.24141284D-05 -0.10907688D-01 -0.18153755D+00 0.15994560D-01
+ -0.65211744D-01 -0.91609745D-01 0.49588860D-01 -0.27985922D+00 -0.39314747D+00
+ 0.21280462D+00 0.27804968D-01 0.39060541D-01 -0.21140535D-01 0.31728796D+00
+ 0.44572752D+00 -0.24126067D+00
+MO 16 MO 0.0 OCC NO = 0.0000000 ORB. ENERGY = 0.000000
+ 0.56704442D-06 0.79558677D-06 0.48810335D-06 -0.10991771D-04 0.10481096D-04
+ 0.14717802D+01 0.76261297D+00 -0.78887560D-01 -0.40876129D-01 0.10834112D+00
+ 0.56137695D-01 -0.63652430D-05 -0.18181465D+00 0.97452983D-02 -0.13383811D-01
+ 0.35512039D+00 0.49887469D+00 -0.27002638D+00 -0.21119918D+00 -0.29669354D+00
+ 0.16059358D+00 -0.33566149D-01 -0.47153874D-01 0.25524892D-01 -0.11035607D+00
+ -0.15502869D+00 0.83914387D-01
+MO 17 MO 0.0 OCC NO = 0.0000000 ORB. ENERGY = 0.000000
+ 0.34579778D-01 0.48516859D-01 0.29765755D-01 -0.14979224D+01 0.14283292D+01
+ 0.71829924D-05 0.37219167D-05 -0.48620942D-05 -0.25193274D-05 0.16119585D-04
+ 0.83524735D-05 -0.82621168D+00 -0.59173608D-05 0.40325022D-05 -0.13296968D-04
+ 0.55752342D-01 0.78321135D-01 0.15561431D+00 0.55760803D-01 0.78333021D-01
+ 0.15561223D+00 0.55780262D-01 0.78360357D-01 0.15560851D+00 0.55765382D-01
+ 0.78339454D-01 0.15561183D+00
+END DATA
+ THE HF ENERGY = 0.000000000000 THE VIRIAL(-V/T)= 2.00000000
+
+
+ $MOSPIN $END
+ 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3
+
+
diff --git a/examples/ch4_50_011/prep/chi.dat b/examples/ch4_50_011/prep/chi.dat
new file mode 100644
index 0000000..81aacba
--- /dev/null
+++ b/examples/ch4_50_011/prep/chi.dat
@@ -0,0 +1 @@
+0.70 0.35 0.35 0.35 0.35
diff --git a/examples/ch4_50_011/prep/mlcorr_prep.sh b/examples/ch4_50_011/prep/mlcorr_prep.sh
new file mode 100755
index 0000000..d7fcca1
--- /dev/null
+++ b/examples/ch4_50_011/prep/mlcorr_prep.sh
@@ -0,0 +1,14 @@
+#! /bin/bash
+
+x=$1
+codes=../../../codes/prep
+cp ../calcu/scf.molden .
+{ echo "no"; echo "scf.molden"; echo "no"; echo "no"; echo "no"; echo "\n\n" ; }| $codes/molden2aim.exe # you may need to compile molden2aim yourself
+mv scf.wfn ${x}.scf.wfn
+mv scf.molden ${x}.scf.molden
+python $codes/read_wfn.py ${x}.scf.wfn
+python $codes/mdf_hdf5_molden.py ${x}.scf.h5 ${x}.scf.molden
+python $codes/read_fcidump-psi4.py ../calcu/INTDUMP # or read_fcidump_psi4_mem.py if you want to save memory
+python $codes/Becke_grid.py ${x}.scf.h5 chi.dat 4
+python $codes/rho_Becke_grid.py ${x}.scf.h5 Becke_grid.npy Becke_wgt.npy all 0
+
diff --git a/examples/ch4_50_011/prep/scf_new.molden b/examples/ch4_50_011/prep/scf_new.molden
new file mode 100644
index 0000000..5a2214a
--- /dev/null
+++ b/examples/ch4_50_011/prep/scf_new.molden
@@ -0,0 +1,415 @@
+[Molden Format]
+[Title]
+ Molden2AIM, Version 4.3.0 (02/09/2019) Time: Wed May 19 14:52:22 2021
+
+[Atoms] AU
+C 1 6 -0.000006296383 0.000003920389 -0.000013899562
+H 2 1 -1.890622482846 0.416783017359 -0.652422947115
+H 3 1 1.294722550939 1.406485501593 -0.720655288327
+H 4 1 0.036304791118 0.024022339444 2.042553274923
+H 5 1 0.559670110742 -1.847337537801 -0.669309539772
+[GTO]
+ 1 0
+ S 3 1.0
+ 0.1722560000D+03 0.6176690738D-01
+ 0.2591090000D+02 0.3587940429D+00
+ 0.5533350000D+01 0.7007130837D+00
+ S 2 1.0
+ 0.3664980000D+01 -0.3958951621D+00
+ 0.7705450000D+00 0.1215834356D+01
+ P 2 1.0
+ 0.3664980000D+01 0.2364599466D+00
+ 0.7705450000D+00 0.8606188057D+00
+ S 1 1.0
+ 0.1958570000D+00 0.1000000000D+01
+ P 1 1.0
+ 0.1958570000D+00 0.1000000000D+01
+
+ 2 0
+ S 2 1.0
+ 0.5447178000D+01 0.1562849807D+00
+ 0.8245470000D+00 0.9046908881D+00
+ S 1 1.0
+ 0.1831920000D+00 0.1000000000D+01
+
+ 3 0
+ S 2 1.0
+ 0.5447178000D+01 0.1562849807D+00
+ 0.8245470000D+00 0.9046908881D+00
+ S 1 1.0
+ 0.1831920000D+00 0.1000000000D+01
+
+ 4 0
+ S 2 1.0
+ 0.5447178000D+01 0.1562849807D+00
+ 0.8245470000D+00 0.9046908881D+00
+ S 1 1.0
+ 0.1831920000D+00 0.1000000000D+01
+
+ 5 0
+ S 2 1.0
+ 0.5447178000D+01 0.1562849807D+00
+ 0.8245470000D+00 0.9046908881D+00
+ S 1 1.0
+ 0.1831920000D+00 0.1000000000D+01
+
+
+[MO]
+ Sym= A
+ Ene= -11.14362089
+ Spin= Alpha
+ Occup= 2.00000000
+ 1 0.9870902671
+ 2 0.0993961256
+ 3 0.0000000753
+ 4 -0.0000000522
+ 5 0.0000001699
+ 6 -0.0724731811
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+ 13 0.0141543527
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+ 15 0.0141542420
+ 16 -0.0005723433
+ 17 0.0141543603
+ Sym= A
+ Ene= -0.94662505
+ Spin= Alpha
+ Occup= 2.00000000
+ 1 0.2089781820
+ 2 -0.2025566677
+ 3 -0.0000008698
+ 4 0.0000008196
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+ 17 -0.0215596297
+ Sym= A
+ Ene= -0.54532533
+ Spin= Alpha
+ Occup= 2.00000000
+ 1 0.0000014548
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+ 3 0.3738547101
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+ 15 0.0195287711
+ 16 0.0794483797
+ 17 0.0741676238
+ Sym= A
+ Ene= -0.54531613
+ Spin= Alpha
+ Occup= 2.00000000
+ 1 -0.0000010466
+ 2 0.0000016612
+ 3 0.0156918085
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+ 11 0.0489283276
+ 12 0.2043546312
+ 13 0.1907776424
+ 14 -0.0185291070
+ 15 -0.0172980419
+ 16 -0.2382367492
+ 17 -0.2224090430
+ Sym= A
+ Ene= -0.54530477
+ Spin= Alpha
+ Occup= 2.00000000
+ 1 -0.0000026870
+ 2 0.0000044958
+ 3 0.0207265289
+ 4 -0.0306761291
+ 5 -0.3729202143
+ 6 0.0000030236
+ 7 0.0171344867
+ 8 -0.0253596023
+ 9 -0.3082886927
+ 10 0.0689919943
+ 11 0.0644106636
+ 12 0.0910240203
+ 13 0.0849802312
+ 14 -0.2746341546
+ 15 -0.2564012802
+ 16 0.1146161029
+ 17 0.1070061876
+ Sym= A
+ Ene= 0.29715973
+ Spin= Alpha
+ Occup= 0.00000000
+ 1 0.1789507461
+ 2 -0.0413252140
+ 3 -0.0000055934
+ 4 0.0000028724
+ 5 -0.0000119332
+ 6 -2.5394489214
+ 7 -0.0000311666
+ 8 0.0000172776
+ 9 -0.0000673529
+ 10 -0.0056126298
+ 11 0.9577032607
+ 12 -0.0056123041
+ 13 0.9577209245
+ 14 -0.0056123603
+ 15 0.9577555298
+ 16 -0.0056126770
+ 17 0.9577263809
+ Sym= A
+ Ene= 0.35316668
+ Spin= Alpha
+ Occup= 0.00000000
+ 1 -0.0000048319
+ 2 0.0000022251
+ 3 0.0156225190
+ 4 -0.0208218700
+ 5 -0.2668498821
+ 6 0.0000815518
+ 7 0.0836430836
+ 8 -0.1114812292
+ 9 -1.4287469101
+ 10 -0.0205141826
+ 11 -0.4512112425
+ 12 -0.0276622933
+ 13 -0.6084535260
+ 14 0.0822540372
+ 15 1.8093520949
+ 16 -0.0340867749
+ 17 -0.7497713654
+ Sym= A
+ Ene= 0.35317243
+ Spin= Alpha
+ Occup= 0.00000000
+ 1 -0.0000013941
+ 2 0.0000007996
+ 3 0.0141850963
+ 4 0.2669913060
+ 5 -0.0200020032
+ 6 0.0000221462
+ 7 0.0759519576
+ 8 1.4295677899
+ 9 -0.1070994709
+ 10 -0.0147175993
+ 11 -0.3237671870
+ 12 -0.0616211367
+ 13 -1.3556466624
+ 14 0.0051188699
+ 15 0.1126284384
+ 16 0.0712162250
+ 17 1.5667649485
+ Sym= A
+ Ene= 0.35317702
+ Spin= Alpha
+ Occup= 0.00000000
+ 1 0.0000027766
+ 2 -0.0000012337
+ 3 0.2672831507
+ 4 -0.0129523849
+ 5 0.0166577756
+ 6 -0.0000472635
+ 7 1.4311767268
+ 8 -0.0693541061
+ 9 0.0891965070
+ 10 0.0787123617
+ 11 1.7318577402
+ 12 -0.0476576308
+ 13 -1.0486103323
+ 14 -0.0065501031
+ 15 -0.1441292768
+ 16 -0.0244996209
+ 17 -0.5390687406
+ Sym= A
+ Ene= 0.92204869
+ Spin= Alpha
+ Occup= 0.00000000
+ 1 -0.0000016831
+ 2 -0.0000179936
+ 3 0.4221030216
+ 4 -0.5467214218
+ 5 0.2850220345
+ 6 0.0000254749
+ 7 -0.7085891361
+ 8 0.9177370327
+ 9 -0.4784206468
+ 10 -0.5182096914
+ 11 0.0118584283
+ 12 -0.1829783635
+ 13 0.0042350660
+ 14 0.2498467536
+ 15 -0.0057382807
+ 16 0.4512774254
+ 17 -0.0103157622
+ Sym= A
+ Ene= 0.92204971
+ Spin= Alpha
+ Occup= 0.00000000
+ 1 -0.0000007588
+ 2 -0.0000072307
+ 3 0.5441370167
+ 4 0.4927578362
+ 5 0.1393486122
+ 6 0.0000122674
+ 7 -0.9134437224
+ 8 -0.8271471968
+ 9 -0.2338992947
+ 10 -0.3909563034
+ 11 0.0089250064
+ 12 0.5546372012
+ 13 -0.0126782855
+ 14 0.1352043513
+ 15 -0.0031082442
+ 16 -0.2989103173
+ 17 0.0068742665
+ Sym= A
+ Ene= 0.92205170
+ Spin= Alpha
+ Occup= 0.00000000
+ 1 0.0000013971
+ 2 0.0000145939
+ 3 0.2899214592
+ 4 -0.1288430547
+ 5 -0.6765123206
+ 6 -0.0000214509
+ 7 -0.4866852420
+ 8 0.2162728994
+ 9 1.1355282129
+ 10 -0.0685853090
+ 11 0.0015248514
+ 12 0.2915059476
+ 13 -0.0066983304
+ 14 -0.5876610566
+ 15 0.0135329346
+ 16 0.3647919904
+ 17 -0.0083902427
+ Sym= A
+ Ene= 1.33612781
+ Spin= Alpha
+ Occup= 0.00000000
+ 1 0.1304156285
+ 2 -0.1364530226
+ 3 0.0000126199
+ 4 -0.0000246841
+ 5 0.0000393559
+ 6 -0.3309175491
+ 7 -0.0000391646
+ 8 0.0000451835
+ 9 -0.0001006525
+ 10 0.6720164073
+ 11 -0.2450065596
+ 12 0.6720365893
+ 13 -0.2450015921
+ 14 0.6720324891
+ 15 -0.2449076253
+ 16 0.6720131201
+ 17 -0.2449426920
+ Sym= A
+ Ene= 1.36071921
+ Spin= Alpha
+ Occup= 0.00000000
+ 1 0.0000006083
+ 2 -0.0000264408
+ 3 0.0589844250
+ 4 -0.0792256058
+ 5 -0.8589868620
+ 6 0.0000495124
+ 7 -0.0670587403
+ 8 0.0900708288
+ 9 0.9765738106
+ 10 -0.2202410041
+ 11 0.3332725872
+ 12 -0.3092485504
+ 13 0.4679601612
+ 14 0.9289579531
+ 15 -1.4057402197
+ 16 -0.3994418686
+ 17 0.6044435727
+ Sym= A
+ Ene= 1.36073615
+ Spin= Alpha
+ Occup= 0.00000000
+ 1 0.0000024463
+ 2 -0.0000114884
+ 3 0.0516602079
+ 4 0.8597838497
+ 5 -0.0757521796
+ 6 0.0000115052
+ 7 -0.0587311803
+ 8 -0.9774679373
+ 9 0.0861208548
+ 10 -0.1641987337
+ 11 0.2484815530
+ 12 -0.7046664791
+ 13 1.0663286472
+ 14 0.0700110163
+ 15 -0.1059317155
+ 16 0.7989094920
+ 17 -1.2089172263
+ Sym= A
+ Ene= 1.36074885
+ Spin= Alpha
+ Occup= 0.00000000
+ 1 0.0000002709
+ 2 0.0000147070
+ 3 0.8611043006
+ 4 -0.0461552744
+ 5 0.0633878684
+ 6 -0.0000303355
+ 7 -0.9789599448
+ 8 0.0524724299
+ 9 -0.0720635802
+ 10 0.8941689857
+ 11 -1.3530574181
+ 12 -0.5317851759
+ 13 0.8047078181
+ 14 -0.0845172797
+ 15 0.1279010004
+ 16 -0.2778690648
+ 17 0.4204810759
+ Sym= A
+ Ene= 1.95665062
+ Spin= Alpha
+ Occup= 0.00000000
+ 1 0.0165205874
+ 2 2.0042196655
+ 3 0.0000042026
+ 4 -0.0000028447
+ 5 0.0000094312
+ 6 -3.9375575313
+ 7 -0.0000318613
+ 8 0.0000217125
+ 9 -0.0000715960
+ 10 0.1403806033
+ 11 0.7797574969
+ 12 0.1404019063
+ 13 0.7797470895
+ 14 0.1404509028
+ 15 0.7797284468
+ 16 0.1404134365
+ 17 0.7797450794
+
diff --git a/examples/ch4_50_011/ref/input.dat b/examples/ch4_50_011/ref/input.dat
new file mode 100644
index 0000000..027095d
--- /dev/null
+++ b/examples/ch4_50_011/ref/input.dat
@@ -0,0 +1,14 @@
+molecule{
+ 0 1
+ C -0.000005 0.000003 -0.000012
+ H -1.000476 0.220553 -0.345252
+ H 0.685136 0.744281 -0.381359
+ H 0.019210 0.012713 1.080868
+ H 0.296163 -0.977568 -0.354188
+ symmetry c1
+}
+
+set basis 3-21g
+set ccenergy print 3
+set scf print 1
+EMP4 = energy('mp4')
diff --git a/examples/ch4_50_011/ref/output.dat b/examples/ch4_50_011/ref/output.dat
new file mode 100644
index 0000000..705ff77
--- /dev/null
+++ b/examples/ch4_50_011/ref/output.dat
@@ -0,0 +1,454 @@
+
+ -----------------------------------------------------------------------
+ Psi4: An Open-Source Ab Initio Electronic Structure Package
+ Psi4 1.3.2 release
+
+ Git: Rev {HEAD} ecbda83
+
+
+ R. M. Parrish, L. A. Burns, D. G. A. Smith, A. C. Simmonett,
+ A. E. DePrince III, E. G. Hohenstein, U. Bozkaya, A. Yu. Sokolov,
+ R. Di Remigio, R. M. Richard, J. F. Gonthier, A. M. James,
+ H. R. McAlexander, A. Kumar, M. Saitow, X. Wang, B. P. Pritchard,
+ P. Verma, H. F. Schaefer III, K. Patkowski, R. A. King, E. F. Valeev,
+ F. A. Evangelista, J. M. Turney, T. D. Crawford, and C. D. Sherrill,
+ J. Chem. Theory Comput. 13(7) pp 3185--3197 (2017).
+ (doi: 10.1021/acs.jctc.7b00174)
+
+
+ Additional Contributions by
+ P. Kraus, H. Kruse, M. H. Lechner, M. C. Schieber, R. A. Shaw,
+ A. Alenaizan, R. Galvelis, Z. L. Glick, S. Lehtola, and J. P. Misiewicz
+
+ -----------------------------------------------------------------------
+
+
+ Psi4 started on: Wednesday, 19 May 2021 02:50PM
+
+ Process ID: 913032
+ Host: lub-srv02.chem.uzh.ch
+ PSIDATADIR: /home/ruhan/softwares/conda/miniconda3/envs/ml/share/psi4
+ Memory: 500.0 MiB
+ Threads: 8
+
+ ==> Input File <==
+
+--------------------------------------------------------------------------
+molecule{
+ 0 1
+ C -0.000005 0.000003 -0.000012
+ H -1.000476 0.220553 -0.345252
+ H 0.685136 0.744281 -0.381359
+ H 0.019210 0.012713 1.080868
+ H 0.296163 -0.977568 -0.354188
+ symmetry c1
+}
+
+set basis 3-21g
+set ccenergy print 3
+set scf print 1
+EMP4 = energy('mp4')
+--------------------------------------------------------------------------
+
+ Memory set to 186.265 GiB by Python driver.
+
+*** tstart() called on lub-srv02.chem.uzh.ch
+*** at Wed May 19 14:50:59 2021
+
+ => Loading Basis Set <=
+
+ Name: 3-21G
+ Role: ORBITAL
+ Keyword: BASIS
+ atoms 1 entry C line 68 file /home/ruhan/softwares/conda/miniconda3/envs/ml/share/psi4/basis/3-21g.gbs
+ atoms 2-5 entry H line 21 file /home/ruhan/softwares/conda/miniconda3/envs/ml/share/psi4/basis/3-21g.gbs
+
+
+ ---------------------------------------------------------
+ SCF
+ by Justin Turney, Rob Parrish, Andy Simmonett
+ and Daniel G. A. Smith
+ RHF Reference
+ 8 Threads, 190734 MiB Core
+ ---------------------------------------------------------
+
+ ==> Geometry <==
+
+ Molecular point group: c1
+ Full point group: C1
+
+ Geometry (in Angstrom), charge = 0, multiplicity = 1:
+
+ Center X Y Z Mass
+ ------------ ----------------- ----------------- ----------------- -----------------
+ C -0.000003331902 0.000002074581 -0.000007355332 12.000000000000
+ H -1.000474331902 0.220552074581 -0.345247355332 1.007825032230
+ H 0.685137668098 0.744280074581 -0.381354355332 1.007825032230
+ H 0.019211668098 0.012712074581 1.080872644668 1.007825032230
+ H 0.296164668098 -0.977568925419 -0.354183355332 1.007825032230
+
+ Running in c1 symmetry.
+
+ Rotational constants: A = 5.36671 B = 5.36663 C = 5.36656 [cm^-1]
+ Rotational constants: A = 160890.02096 B = 160887.62251 C = 160885.54415 [MHz]
+ Nuclear repulsion = 13.545858955071694
+
+ Charge = 0
+ Multiplicity = 1
+ Electrons = 10
+ Nalpha = 5
+ Nbeta = 5
+
+ ==> Algorithm <==
+
+ SCF Algorithm Type is PK.
+ DIIS enabled.
+ MOM disabled.
+ Fractional occupation disabled.
+ Guess Type is SAD.
+ Energy threshold = 1.00e-08
+ Density threshold = 1.00e-08
+ Integral threshold = 0.00e+00
+
+ ==> Primary Basis <==
+
+ Basis Set: 3-21G
+ Blend: 3-21G
+ Number of shells: 13
+ Number of basis function: 17
+ Number of Cartesian functions: 17
+ Spherical Harmonics?: false
+ Max angular momentum: 1
+
+ ==> Pre-Iterations <==
+
+ -------------------------------------------------------
+ Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
+ -------------------------------------------------------
+ A 17 17 0 0 0 0
+ -------------------------------------------------------
+ Total 17 17 5 5 5 0
+ -------------------------------------------------------
+
+ ==> Integral Setup <==
+
+ Using in-core PK algorithm.
+ Calculation information:
+ Number of atoms: 5
+ Number of AO shells: 13
+ Number of primitives: 21
+ Number of atomic orbitals: 17
+ Number of basis functions: 17
+
+ Integral cutoff 1.00e-12
+ Number of threads: 8
+
+ Performing in-core PK
+ Using 23562 doubles for integral storage.
+ We computed 6183 shell quartets total.
+ Whereas there are 4186 unique shell quartets.
+ 47.71 percent of shell quartets recomputed by reordering.
+
+ ==> DiskJK: Disk-Based J/K Matrices <==
+
+ J tasked: Yes
+ K tasked: Yes
+ wK tasked: No
+ Memory [MiB]: 143051
+ Schwarz Cutoff: 1E-12
+
+ OpenMP threads: 8
+
+ Minimum eigenvalue in the overlap matrix is 3.2771242202E-02.
+ Using Symmetric Orthogonalization.
+
+ SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.
+
+ ==> Iterations <==
+
+ Total Energy Delta E RMS |[F,P]|
+
+ @RHF iter SAD: -39.46721834871362 -3.94672e+01 0.00000e+00
+ @RHF iter 1: -39.94650616141917 -4.79288e-01 1.34204e-02 DIIS
+ @RHF iter 2: -39.97321337516610 -2.67072e-02 5.03996e-03 DIIS
+ @RHF iter 3: -39.97668795631337 -3.47458e-03 7.44434e-04 DIIS
+ @RHF iter 4: -39.97686665088148 -1.78695e-04 9.13683e-05 DIIS
+ @RHF iter 5: -39.97686865073751 -1.99986e-06 1.94363e-06 DIIS
+ @RHF iter 6: -39.97686865155595 -8.18439e-10 1.59680e-07 DIIS
+ @RHF iter 7: -39.97686865156295 -6.99885e-12 1.89154e-08 DIIS
+ @RHF iter 8: -39.97686865156309 -1.42109e-13 7.35529e-10 DIIS
+ Energy and wave function converged.
+
+
+ ==> Post-Iterations <==
+
+ Orbital Energies [Eh]
+ ---------------------
+
+ Doubly Occupied:
+
+ 1A -11.143601 2A -0.946621 3A -0.545326
+ 4A -0.545317 5A -0.545306
+
+ Virtual:
+
+ 6A 0.297150 7A 0.353143 8A 0.353149
+ 9A 0.353154 10A 0.922017 11A 0.922018
+ 12A 0.922020 13A 1.336104 14A 1.360701
+ 15A 1.360718 16A 1.360731 17A 1.956618
+
+ Final Occupation by Irrep:
+ A
+ DOCC [ 5 ]
+
+ @RHF Final Energy: -39.97686865156309
+
+ => Energetics <=
+
+ Nuclear Repulsion Energy = 13.5458589550716937
+ One-Electron Energy = -79.5931125222070079
+ Two-Electron Energy = 26.0703849155722267
+ Total Energy = -39.9768686515630876
+
+Computation Completed
+
+
+Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0]
+
+Properties computed using the SCF density matrix
+
+ Nuclear Dipole Moment: [e a0]
+ X: 0.0000 Y: -0.0000 Z: 0.0001
+
+ Electronic Dipole Moment: [e a0]
+ X: -0.0000 Y: 0.0000 Z: -0.0001
+
+ Dipole Moment: [e a0]
+ X: 0.0000 Y: -0.0000 Z: 0.0000 Total: 0.0000
+
+ Dipole Moment: [D]
+ X: 0.0000 Y: -0.0000 Z: 0.0000 Total: 0.0000
+
+
+*** tstop() called on lub-srv02.chem.uzh.ch at Wed May 19 14:51:00 2021
+Module time:
+ user time = 5.34 seconds = 0.09 minutes
+ system time = 0.06 seconds = 0.00 minutes
+ total time = 1 seconds = 0.02 minutes
+Total time:
+ user time = 5.34 seconds = 0.09 minutes
+ system time = 0.06 seconds = 0.00 minutes
+ total time = 1 seconds = 0.02 minutes
+ MINTS: Wrapper to libmints.
+ by Justin Turney
+
+ Calculation information:
+ Number of threads: 8
+ Number of atoms: 5
+ Number of AO shells: 13
+ Number of SO shells: 13
+ Number of primitives: 21
+ Number of atomic orbitals: 17
+ Number of basis functions: 17
+
+ Number of irreps: 1
+ Integral cutoff 1.00e-12
+ Number of functions per irrep: [ 17 ]
+
+ OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals
+ stored in file 35.
+
+ Computing two-electron integrals...done
+ Computed 10959 non-zero two-electron integrals.
+ Stored in file 33.
+
+
+*** tstart() called on lub-srv02.chem.uzh.ch
+*** at Wed May 19 14:51:00 2021
+
+ ==> Transform all two-electron integrals <==
+
+ Presorting SO-basis two-electron integrals.
+ Sorting File: SO Ints (nn|nn) nbuckets = 1
+ Transforming the one-electron integrals and constructing Fock matrices
+ Starting first half-transformation.
+ Sorting half-transformed integrals.
+ First half integral transformation complete.
+ Starting second half-transformation.
+ Two-electron integral transformation complete.
+
+*** tstop() called on lub-srv02.chem.uzh.ch at Wed May 19 14:51:00 2021
+Module time:
+ user time = 0.08 seconds = 0.00 minutes
+ system time = 0.03 seconds = 0.00 minutes
+ total time = 0 seconds = 0.00 minutes
+Total time:
+ user time = 7.31 seconds = 0.12 minutes
+ system time = 0.09 seconds = 0.00 minutes
+ total time = 1 seconds = 0.02 minutes
+
+*** tstart() called on lub-srv02.chem.uzh.ch
+*** at Wed May 19 14:51:00 2021
+
+
+ **********************************************************
+ * *
+ * CCSD Integral Sort *
+ * *
+ **********************************************************
+
+
+ CC integral sort will use 0.28 mb
+
+ Number of (ab|cd) temporary files: 2
+ Number of (ab|ci) temporary files: 3
+ Starting temporary file number: 270
+
+ Initial sort........done.
+
+ Sort (IJ|KL)........done.
+ Sort (IJ|KA) 1/2....done.
+ Sort (IJ|KA) 2/2....done.
+ Sort (IA|JB)........done.
+ Sort (IJ|AB)........done.
+ Sort (IA|BC) 1/3....done.
+ Sort (IA|BC) 2/3....done.
+ Sort (IA|BC) 3/3....done.
+ Sort (AB|CD) 1/2....done.
+ Sort (AB|CD) 2/2....done.
+
+
+*** tstop() called on lub-srv02.chem.uzh.ch at Wed May 19 14:51:02 2021
+Module time:
+ user time = 0.30 seconds = 0.00 minutes
+ system time = 0.03 seconds = 0.00 minutes
+ total time = 2 seconds = 0.03 minutes
+Total time:
+ user time = 7.61 seconds = 0.13 minutes
+ system time = 0.12 seconds = 0.00 minutes
+ total time = 3 seconds = 0.05 minutes
+
+*** tstart() called on lub-srv02.chem.uzh.ch
+*** at Wed May 19 14:51:02 2021
+
+
+
+ *****************************************************
+ * *
+ * MP4 *
+ * Eugene DePrince *
+ * *
+ *****************************************************
+
+
+
+ ==> Input parameters <==
+
+ Freeze core orbitals? no
+ Use frozen natural orbitals? no
+ r_convergence: 1.000e-07
+ e_convergence: 1.000e-06
+ Number of DIIS vectors: 8
+ Number of frozen core orbitals: 0
+ Number of active occupied orbitals: 5
+ Number of active virtual orbitals: 12
+ Number of frozen virtual orbitals: 0
+
+ ==> Memory <==
+
+ available memory = 190734.86 mb
+ minimum memory requirements for QCISD = 0.09 mb
+ memory requirements for QCISD(T) = 0.38 mb
+
+ ==> Define tiling <==
+
+ v(ab,cd) diagrams will be evaluated in 1 blocks.
+ v(ab,ci) diagrams will be evaluated in 1 blocks over ov2.
+ v(ab,ci) diagrams will be evaluated in 1 blocks over ov.
+
+ Allocate cpu memory ( 0.15 mb).....done.
+ Initialize cpu memory..................done.
+
+ ==> MP4(SDQ) <==
+
+ 1st-order doubles amplitudes...............done.
+ MP2 energy.................................done.
+ MP3 energy.................................done.
+ 2nd-order singles and doubles amplitudes...done.
+ MP4(SD)....................................done.
+ MP4(Q).....................................done.
+
+ OS MP2 correlation energy: -0.083422870333
+ SS MP2 correlation energy: -0.016478923799
+ MP2 correlation energy: -0.099901794132
+ * MP2 total energy: -40.076770445695
+
+ OS MP2.5 correlation energy: -0.076494672990
+ SS MP2.5 correlation energy: -0.049053356379
+ MP2.5 correlation energy: -0.106493993493
+ * MP2.5 total energy: -40.083362645056
+
+ OS MP3 correlation energy: -0.083470287369
+ SS MP3 correlation energy: -0.048669941361
+ MP3 correlation energy: -0.113086192854
+ * MP3 total energy: -40.089954844417
+
+ OS MP4(SDQ) correlation energy: -0.087717023130
+ SS MP4(SDQ) correlation energy: -0.047678172726
+ MP4(SDQ) correlation energy: -0.116936212209
+ * MP4(SDQ) total energy: -40.093804863772
+
+
+*** tstop() called on lub-srv02.chem.uzh.ch at Wed May 19 14:51:03 2021
+Module time:
+ user time = 7.12 seconds = 0.12 minutes
+ system time = 0.04 seconds = 0.00 minutes
+ total time = 1 seconds = 0.02 minutes
+Total time:
+ user time = 14.73 seconds = 0.25 minutes
+ system time = 0.16 seconds = 0.00 minutes
+ total time = 4 seconds = 0.07 minutes
+
+*** tstart() called on lub-srv02.chem.uzh.ch
+*** at Wed May 19 14:51:03 2021
+
+
+ *******************************************************
+ * *
+ * MP4(T) *
+ * *
+ *******************************************************
+
+ num_threads: 8
+ available memory: 190734.86 mb
+ memory requirements: 0.38 mb
+
+ Number of ijk combinations: 35
+
+ Computing (T) correction...
+
+ % complete total time
+ 37.1 0 s
+ 60.0 0 s
+ 91.4 0 s
+
+ MP4(T) correlation energy: -0.001501114017
+
+ MP4(SDTQ) correlation energy: -0.118437326226
+ * MP4(SDTQ) total energy: -40.095305977789
+
+
+*** tstop() called on lub-srv02.chem.uzh.ch at Wed May 19 14:51:03 2021
+Module time:
+ user time = 0.43 seconds = 0.01 minutes
+ system time = 0.00 seconds = 0.00 minutes
+ total time = 0 seconds = 0.00 minutes
+Total time:
+ user time = 15.16 seconds = 0.25 minutes
+ system time = 0.16 seconds = 0.00 minutes
+ total time = 4 seconds = 0.07 minutes
+
+ Psi4 stopped on: Wednesday, 19 May 2021 02:51PM
+ Psi4 wall time for execution: 0:00:04.44
+
+*** Psi4 exiting successfully. Buy a developer a beer!
diff --git a/examples/ch4_50_011/ref/timer.dat b/examples/ch4_50_011/ref/timer.dat
new file mode 100644
index 0000000..90a03b8
--- /dev/null
+++ b/examples/ch4_50_011/ref/timer.dat
@@ -0,0 +1,272 @@
+
+Host: lub-srv02.chem.uzh.ch
+
+Timers On : Wed May 19 14:45:50 2021
+Timers Off: Wed May 19 14:45:53 2021
+
+Wall Time: 2.55 seconds
+
+ Time (seconds)
+Module User System Wall Calls
+Total PK formation time : 0.383u 0.017s 0.116w 1 calls
+HF: Form core H : 0.483u 0.000s 0.043w 1 calls
+HF: Form S/X : 0.000u 0.000s 0.000w 1 calls
+HF: Guess : 3.933u 0.000s 0.295w 1 calls
+SAD Guess : 3.717u 0.000s 0.280w 1 calls
+HF: Form G : 0.000u 0.000s 0.000w 6 calls
+JK: D : 0.000u 0.000s 0.000w 6 calls
+JK: USO2AO : 0.000u 0.000s 0.000w 6 calls
+JK: JK : 0.000u 0.000s 0.000w 6 calls
+PK computes JK : 0.000u 0.000s 0.000w 6 calls
+JK: AO2USO : 0.000u 0.000s 0.000w 6 calls
+HF: Form F : 0.000u 0.000s 0.000w 6 calls
+HF: Form D : 0.000u 0.000s 0.000w 6 calls
+HF: DIIS : 0.033u 0.000s 0.004w 5 calls
+DIISManager::add_entry : 0.000u 0.000s 0.000w 5 calls
+DIISManager::extrapolate : 0.000u 0.000s 0.000w 5 calls
+bMatrix setup : 0.000u 0.000s 0.000w 5 calls
+bMatrix pseudoinverse : 0.000u 0.000s 0.000w 5 calls
+New vector : 0.000u 0.000s 0.000w 5 calls
+HF: Form C : 0.000u 0.000s 0.000w 5 calls
+FNOCC: Initializing Integrals : 0.000u 0.000s 0.000w 1 calls
+FNOCC: Two Elec Int Trans. : 0.200u 0.017s 0.200w 1 calls
+
+--------------------------------------------------------------------------------------
+Total PK formation time : 0.383u 0.017s 0.116w 1 calls
+HF: Form core H : 0.483u 0.000s 0.043w 1 calls
+HF: Form S/X : 0.000u 0.000s 0.000w 1 calls
+HF: Guess : 3.933u 0.000s 0.295w 1 calls
+| SAD Guess : 3.717u 0.000s 0.280w 1 calls
+HF: Form G : 0.000u 0.000s 0.000w 6 calls
+| JK: D : 0.000u 0.000s 0.000w 6 calls
+| JK: USO2AO : 0.000u 0.000s 0.000w 6 calls
+| JK: JK : 0.000u 0.000s 0.000w 6 calls
+| | PK computes JK : 0.000u 0.000s 0.000w 6 calls
+| JK: AO2USO : 0.000u 0.000s 0.000w 6 calls
+HF: Form F : 0.000u 0.000s 0.000w 6 calls
+HF: Form D : 0.000u 0.000s 0.000w 6 calls
+HF: DIIS : 0.033u 0.000s 0.004w 5 calls
+| DIISManager::add_entry : 0.000u 0.000s 0.000w 5 calls
+| DIISManager::extrapolate : 0.000u 0.000s 0.000w 5 calls
+| | bMatrix setup : 0.000u 0.000s 0.000w 5 calls
+| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 5 calls
+| | New vector : 0.000u 0.000s 0.000w 5 calls
+HF: Form C : 0.000u 0.000s 0.000w 5 calls
+FNOCC: Initializing Integrals : 0.000u 0.000s 0.000w 1 calls
+FNOCC: Two Elec Int Trans. : 0.200u 0.017s 0.200w 1 calls
+
+**************************************************************************************
+
+Host: lub-srv02.chem.uzh.ch
+
+Timers On : Wed May 19 14:46:18 2021
+Timers Off: Wed May 19 14:46:20 2021
+
+Wall Time: 2.04 seconds
+
+ Time (seconds)
+Module User System Wall Calls
+Total PK formation time : 0.517u 0.000s 0.073w 1 calls
+HF: Form core H : 0.500u 0.000s 0.044w 1 calls
+HF: Form S/X : 0.000u 0.000s 0.000w 1 calls
+HF: Guess : 4.100u 0.000s 0.307w 1 calls
+SAD Guess : 3.900u 0.000s 0.291w 1 calls
+HF: Form G : 0.000u 0.000s 0.001w 6 calls
+JK: D : 0.000u 0.000s 0.000w 6 calls
+JK: USO2AO : 0.000u 0.000s 0.000w 6 calls
+JK: JK : 0.000u 0.000s 0.000w 6 calls
+PK computes JK : 0.000u 0.000s 0.000w 6 calls
+JK: AO2USO : 0.000u 0.000s 0.000w 6 calls
+HF: Form F : 0.000u 0.000s 0.000w 6 calls
+HF: Form D : 0.000u 0.000s 0.000w 6 calls
+HF: DIIS : 0.050u 0.000s 0.005w 5 calls
+DIISManager::add_entry : 0.000u 0.000s 0.001w 5 calls
+DIISManager::extrapolate : 0.000u 0.000s 0.001w 5 calls
+bMatrix setup : 0.000u 0.000s 0.000w 5 calls
+bMatrix pseudoinverse : 0.000u 0.000s 0.000w 5 calls
+New vector : 0.000u 0.000s 0.000w 5 calls
+HF: Form C : 0.000u 0.000s 0.000w 5 calls
+FNOCC: Initializing Integrals : 0.000u 0.000s 0.000w 1 calls
+FNOCC: Two Elec Int Trans. : 0.200u 0.017s 0.206w 1 calls
+
+--------------------------------------------------------------------------------------
+Total PK formation time : 0.517u 0.000s 0.073w 1 calls
+HF: Form core H : 0.500u 0.000s 0.044w 1 calls
+HF: Form S/X : 0.000u 0.000s 0.000w 1 calls
+HF: Guess : 4.100u 0.000s 0.307w 1 calls
+| SAD Guess : 3.900u 0.000s 0.291w 1 calls
+HF: Form G : 0.000u 0.000s 0.001w 6 calls
+| JK: D : 0.000u 0.000s 0.000w 6 calls
+| JK: USO2AO : 0.000u 0.000s 0.000w 6 calls
+| JK: JK : 0.000u 0.000s 0.000w 6 calls
+| | PK computes JK : 0.000u 0.000s 0.000w 6 calls
+| JK: AO2USO : 0.000u 0.000s 0.000w 6 calls
+HF: Form F : 0.000u 0.000s 0.000w 6 calls
+HF: Form D : 0.000u 0.000s 0.000w 6 calls
+HF: DIIS : 0.050u 0.000s 0.005w 5 calls
+| DIISManager::add_entry : 0.000u 0.000s 0.001w 5 calls
+| DIISManager::extrapolate : 0.000u 0.000s 0.001w 5 calls
+| | bMatrix setup : 0.000u 0.000s 0.000w 5 calls
+| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 5 calls
+| | New vector : 0.000u 0.000s 0.000w 5 calls
+HF: Form C : 0.000u 0.000s 0.000w 5 calls
+FNOCC: Initializing Integrals : 0.000u 0.000s 0.000w 1 calls
+FNOCC: Two Elec Int Trans. : 0.200u 0.017s 0.206w 1 calls
+
+**************************************************************************************
+
+Host: lub-srv02.chem.uzh.ch
+
+Timers On : Wed May 19 14:48:21 2021
+Timers Off: Wed May 19 14:48:24 2021
+
+Wall Time: 2.84 seconds
+
+ Time (seconds)
+Module User System Wall Calls
+Total PK formation time : 0.500u 0.017s 0.068w 1 calls
+HF: Form core H : 0.550u 0.000s 0.049w 1 calls
+HF: Form S/X : 0.000u 0.000s 0.000w 1 calls
+HF: Guess : 3.517u 0.000s 0.262w 1 calls
+SAD Guess : 3.300u 0.000s 0.247w 1 calls
+HF: Form G : 0.000u 0.000s 0.000w 6 calls
+JK: D : 0.000u 0.000s 0.000w 6 calls
+JK: USO2AO : 0.000u 0.000s 0.000w 6 calls
+JK: JK : 0.000u 0.000s 0.000w 6 calls
+PK computes JK : 0.000u 0.000s 0.000w 6 calls
+JK: AO2USO : 0.000u 0.000s 0.000w 6 calls
+HF: Form F : 0.000u 0.000s 0.000w 6 calls
+HF: Form D : 0.000u 0.000s 0.000w 6 calls
+HF: DIIS : 0.100u 0.000s 0.003w 5 calls
+DIISManager::add_entry : 0.050u 0.000s 0.000w 5 calls
+DIISManager::extrapolate : 0.000u 0.000s 0.000w 5 calls
+bMatrix setup : 0.000u 0.000s 0.000w 5 calls
+bMatrix pseudoinverse : 0.000u 0.000s 0.000w 5 calls
+New vector : 0.000u 0.000s 0.000w 5 calls
+HF: Form C : 0.000u 0.000s 0.000w 5 calls
+trans_ints : 2.650u 0.000s 0.492w 1 calls
+Trans (OO|OO) : 2.150u 0.000s 0.184w 1 calls
+Trans (OO|OV) : 0.183u 0.000s 0.033w 1 calls
+Trans (OO|VV) : 0.017u 0.000s 0.033w 1 calls
+Trans (OV|OV) : 0.000u 0.000s 0.083w 1 calls
+Trans (OV|VV) : 0.000u 0.000s 0.033w 1 calls
+Trans (VV|VV) : 0.000u 0.000s 0.084w 1 calls
+Sort chem -> phys : 0.000u 0.000s 0.000w 1 calls
+Sort (OO|OO) -> <OO|OO> : 0.000u 0.000s 0.000w 1 calls
+Sort (OO|OV) -> <OO|OV> : 0.000u 0.000s 0.000w 1 calls
+Sort (OV|OV) -> <OO|VV> : 0.000u 0.000s 0.000w 1 calls
+Sort (OO|VV) -> <OV|OV> : 0.000u 0.000s 0.000w 1 calls
+Sort (OV|VV) -> <OV|VV> : 0.000u 0.000s 0.000w 1 calls
+Sort (VV|VV) -> <VV|VV> : 0.000u 0.000s 0.000w 1 calls
+Trans OEI : 0.000u 0.000s 0.000w 1 calls
+Build Denominators : 0.000u 0.000s 0.000w 1 calls
+T2(1) : 0.617u 0.000s 0.050w 1 calls
+MP2 Energy : 0.367u 0.000s 0.033w 1 calls
+T2(2) : 0.750u 0.000s 0.063w 1 calls
+MP3 Energy : 0.300u 0.000s 0.033w 1 calls
+
+--------------------------------------------------------------------------------------
+Total PK formation time : 0.500u 0.017s 0.068w 1 calls
+HF: Form core H : 0.550u 0.000s 0.049w 1 calls
+HF: Form S/X : 0.000u 0.000s 0.000w 1 calls
+HF: Guess : 3.517u 0.000s 0.262w 1 calls
+| SAD Guess : 3.300u 0.000s 0.247w 1 calls
+HF: Form G : 0.000u 0.000s 0.000w 6 calls
+| JK: D : 0.000u 0.000s 0.000w 6 calls
+| JK: USO2AO : 0.000u 0.000s 0.000w 6 calls
+| JK: JK : 0.000u 0.000s 0.000w 6 calls
+| | PK computes JK : 0.000u 0.000s 0.000w 6 calls
+| JK: AO2USO : 0.000u 0.000s 0.000w 6 calls
+HF: Form F : 0.000u 0.000s 0.000w 6 calls
+HF: Form D : 0.000u 0.000s 0.000w 6 calls
+HF: DIIS : 0.100u 0.000s 0.003w 5 calls
+| DIISManager::add_entry : 0.050u 0.000s 0.000w 5 calls
+| DIISManager::extrapolate : 0.000u 0.000s 0.000w 5 calls
+| | bMatrix setup : 0.000u 0.000s 0.000w 5 calls
+| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 5 calls
+| | New vector : 0.000u 0.000s 0.000w 5 calls
+HF: Form C : 0.000u 0.000s 0.000w 5 calls
+trans_ints : 2.650u 0.000s 0.492w 1 calls
+| Trans (OO|OO) : 2.150u 0.000s 0.184w 1 calls
+| Trans (OO|OV) : 0.183u 0.000s 0.033w 1 calls
+| Trans (OO|VV) : 0.017u 0.000s 0.033w 1 calls
+| Trans (OV|OV) : 0.000u 0.000s 0.083w 1 calls
+| Trans (OV|VV) : 0.000u 0.000s 0.033w 1 calls
+| Trans (VV|VV) : 0.000u 0.000s 0.084w 1 calls
+| Sort chem -> phys : 0.000u 0.000s 0.000w 1 calls
+| | Sort (OO|OO) -> <OO|OO> : 0.000u 0.000s 0.000w 1 calls
+| | Sort (OO|OV) -> <OO|OV> : 0.000u 0.000s 0.000w 1 calls
+| | Sort (OV|OV) -> <OO|VV> : 0.000u 0.000s 0.000w 1 calls
+| | Sort (OO|VV) -> <OV|OV> : 0.000u 0.000s 0.000w 1 calls
+| | Sort (OV|VV) -> <OV|VV> : 0.000u 0.000s 0.000w 1 calls
+| | Sort (VV|VV) -> <VV|VV> : 0.000u 0.000s 0.000w 1 calls
+| Trans OEI : 0.000u 0.000s 0.000w 1 calls
+| Build Denominators : 0.000u 0.000s 0.000w 1 calls
+T2(1) : 0.617u 0.000s 0.050w 1 calls
+MP2 Energy : 0.367u 0.000s 0.033w 1 calls
+T2(2) : 0.750u 0.000s 0.063w 1 calls
+MP3 Energy : 0.300u 0.000s 0.033w 1 calls
+
+**************************************************************************************
+
+Host: lub-srv02.chem.uzh.ch
+
+Timers On : Wed May 19 14:50:58 2021
+Timers Off: Wed May 19 14:51:03 2021
+
+Wall Time: 5.13 seconds
+
+ Time (seconds)
+Module User System Wall Calls
+Total PK formation time : 0.500u 0.000s 0.076w 1 calls
+HF: Form core H : 0.600u 0.017s 0.052w 1 calls
+HF: Form S/X : 0.000u 0.000s 0.001w 1 calls
+HF: Guess : 4.083u 0.017s 0.309w 1 calls
+SAD Guess : 3.767u 0.017s 0.287w 1 calls
+HF: Form G : 0.050u 0.000s 0.001w 9 calls
+JK: D : 0.000u 0.000s 0.000w 9 calls
+JK: USO2AO : 0.000u 0.000s 0.000w 9 calls
+JK: JK : 0.050u 0.000s 0.001w 9 calls
+PK computes JK : 0.050u 0.000s 0.001w 9 calls
+JK: AO2USO : 0.000u 0.000s 0.000w 9 calls
+HF: Form F : 0.000u 0.000s 0.000w 9 calls
+HF: Form D : 0.000u 0.000s 0.000w 9 calls
+HF: DIIS : 0.100u 0.017s 0.006w 8 calls
+DIISManager::add_entry : 0.050u 0.000s 0.001w 8 calls
+DIISManager::extrapolate : 0.000u 0.000s 0.001w 8 calls
+bMatrix setup : 0.000u 0.000s 0.000w 8 calls
+bMatrix pseudoinverse : 0.000u 0.000s 0.000w 8 calls
+New vector : 0.000u 0.000s 0.000w 8 calls
+HF: Form C : 0.000u 0.000s 0.001w 8 calls
+FNOCC: Initializing Integrals : 0.000u 0.000s 0.000w 1 calls
+FNOCC: Two Elec Int Trans. : 0.133u 0.050s 0.197w 1 calls
+FNOCC: CC energy : 13.083u 0.117s 2.784w 1 calls
+FNOCC: triples : 0.717u 0.000s 0.145w 1 calls
+
+--------------------------------------------------------------------------------------
+Total PK formation time : 0.500u 0.000s 0.076w 1 calls
+HF: Form core H : 0.600u 0.017s 0.052w 1 calls
+HF: Form S/X : 0.000u 0.000s 0.001w 1 calls
+HF: Guess : 4.083u 0.017s 0.309w 1 calls
+| SAD Guess : 3.767u 0.017s 0.287w 1 calls
+HF: Form G : 0.050u 0.000s 0.001w 9 calls
+| JK: D : 0.000u 0.000s 0.000w 9 calls
+| JK: USO2AO : 0.000u 0.000s 0.000w 9 calls
+| JK: JK : 0.050u 0.000s 0.001w 9 calls
+| | PK computes JK : 0.050u 0.000s 0.001w 9 calls
+| JK: AO2USO : 0.000u 0.000s 0.000w 9 calls
+HF: Form F : 0.000u 0.000s 0.000w 9 calls
+HF: Form D : 0.000u 0.000s 0.000w 9 calls
+HF: DIIS : 0.100u 0.017s 0.006w 8 calls
+| DIISManager::add_entry : 0.050u 0.000s 0.001w 8 calls
+| DIISManager::extrapolate : 0.000u 0.000s 0.001w 8 calls
+| | bMatrix setup : 0.000u 0.000s 0.000w 8 calls
+| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 8 calls
+| | New vector : 0.000u 0.000s 0.000w 8 calls
+HF: Form C : 0.000u 0.000s 0.001w 8 calls
+FNOCC: Initializing Integrals : 0.000u 0.000s 0.000w 1 calls
+FNOCC: Two Elec Int Trans. : 0.133u 0.050s 0.197w 1 calls
+FNOCC: CC energy : 13.083u 0.117s 2.784w 1 calls
+| FNOCC: triples : 0.717u 0.000s 0.145w 1 calls
+
+**************************************************************************************
diff --git a/examples/h2/calcu/INTDUMP b/examples/h2/calcu/INTDUMP
new file mode 100644
index 0000000..ea05490
--- /dev/null
+++ b/examples/h2/calcu/INTDUMP
@@ -0,0 +1,678 @@
+&FCI
+NORB=10,
+NELEC=2,
+MS2=0,
+UHF=.FALSE.,
+ORBSYM=1,1,1,1,1,1,1,1,1,1,
+ISYM=1,
+&END
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diff --git a/examples/h2/calcu/input.dat b/examples/h2/calcu/input.dat
new file mode 100644
index 0000000..09473e6
--- /dev/null
+++ b/examples/h2/calcu/input.dat
@@ -0,0 +1,14 @@
+molecule{
+ 0 1
+ H 0 0 0.3740
+ H 0 0 -0.3740
+ symmetry c1
+}
+
+set basis cc-pvdz
+set ccenergy print 3
+set scf print 1
+E, wfn = energy('scf', return_wfn=True)
+EMP2 = energy('mp2')
+fcidump(wfn)
+molden(wfn, 'scf.molden')
diff --git a/examples/h2/calcu/output.dat b/examples/h2/calcu/output.dat
new file mode 100644
index 0000000..e9455ab
--- /dev/null
+++ b/examples/h2/calcu/output.dat
@@ -0,0 +1,534 @@
+
+ -----------------------------------------------------------------------
+ Psi4: An Open-Source Ab Initio Electronic Structure Package
+ Psi4 1.3.2 release
+
+ Git: Rev {HEAD} ecbda83
+
+
+ R. M. Parrish, L. A. Burns, D. G. A. Smith, A. C. Simmonett,
+ A. E. DePrince III, E. G. Hohenstein, U. Bozkaya, A. Yu. Sokolov,
+ R. Di Remigio, R. M. Richard, J. F. Gonthier, A. M. James,
+ H. R. McAlexander, A. Kumar, M. Saitow, X. Wang, B. P. Pritchard,
+ P. Verma, H. F. Schaefer III, K. Patkowski, R. A. King, E. F. Valeev,
+ F. A. Evangelista, J. M. Turney, T. D. Crawford, and C. D. Sherrill,
+ J. Chem. Theory Comput. 13(7) pp 3185--3197 (2017).
+ (doi: 10.1021/acs.jctc.7b00174)
+
+
+ Additional Contributions by
+ P. Kraus, H. Kruse, M. H. Lechner, M. C. Schieber, R. A. Shaw,
+ A. Alenaizan, R. Galvelis, Z. L. Glick, S. Lehtola, and J. P. Misiewicz
+
+ -----------------------------------------------------------------------
+
+
+ Psi4 started on: Wednesday, 19 May 2021 07:14PM
+
+ Process ID: 936193
+ Host: lub-srv02.chem.uzh.ch
+ PSIDATADIR: /home/ruhan/softwares/conda/miniconda3/envs/ml/share/psi4
+ Memory: 500.0 MiB
+ Threads: 8
+
+ ==> Input File <==
+
+--------------------------------------------------------------------------
+molecule{
+ 0 1
+ H 0 0 0.3740
+ H 0 0 -0.3740
+ symmetry c1
+}
+
+set basis cc-pvdz
+set ccenergy print 3
+set scf print 1
+E, wfn = energy('scf', return_wfn=True)
+EMP2 = energy('mp2')
+fcidump(wfn)
+molden(wfn, 'scf.molden')
+--------------------------------------------------------------------------
+
+ Memory set to 186.265 GiB by Python driver.
+
+*** tstart() called on lub-srv02.chem.uzh.ch
+*** at Wed May 19 19:14:18 2021
+
+ => Loading Basis Set <=
+
+ Name: CC-PVDZ
+ Role: ORBITAL
+ Keyword: BASIS
+ atoms 1-2 entry H line 22 file /home/ruhan/softwares/conda/miniconda3/envs/ml/share/psi4/basis/cc-pvdz.gbs
+
+
+ ---------------------------------------------------------
+ SCF
+ by Justin Turney, Rob Parrish, Andy Simmonett
+ and Daniel G. A. Smith
+ RHF Reference
+ 8 Threads, 190734 MiB Core
+ ---------------------------------------------------------
+
+ ==> Geometry <==
+
+ Molecular point group: c1
+ Full point group: D_inf_h
+
+ Geometry (in Angstrom), charge = 0, multiplicity = 1:
+
+ Center X Y Z Mass
+ ------------ ----------------- ----------------- ----------------- -----------------
+ H 0.000000000000 0.000000000000 0.374000000000 1.007825032230
+ H 0.000000000000 0.000000000000 -0.374000000000 1.007825032230
+
+ Running in c1 symmetry.
+
+ Rotational constants: A = ************ B = 59.79132 C = 59.79132 [cm^-1]
+ Rotational constants: A = ************ B = 1792498.73630 C = 1792498.73630 [MHz]
+ Nuclear repulsion = 0.707456163997326
+
+ Charge = 0
+ Multiplicity = 1
+ Electrons = 2
+ Nalpha = 1
+ Nbeta = 1
+
+ ==> Algorithm <==
+
+ SCF Algorithm Type is DF.
+ DIIS enabled.
+ MOM disabled.
+ Fractional occupation disabled.
+ Guess Type is SAD.
+ Energy threshold = 1.00e-06
+ Density threshold = 1.00e-06
+ Integral threshold = 0.00e+00
+
+ ==> Primary Basis <==
+
+ Basis Set: CC-PVDZ
+ Blend: CC-PVDZ
+ Number of shells: 6
+ Number of basis function: 10
+ Number of Cartesian functions: 10
+ Spherical Harmonics?: true
+ Max angular momentum: 1
+
+ => Loading Basis Set <=
+
+ Name: (CC-PVDZ AUX)
+ Role: JKFIT
+ Keyword: DF_BASIS_SCF
+ atoms 1-2 entry H line 51 file /home/ruhan/softwares/conda/miniconda3/envs/ml/share/psi4/basis/cc-pvdz-jkfit.gbs
+
+ ==> Pre-Iterations <==
+
+ -------------------------------------------------------
+ Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
+ -------------------------------------------------------
+ A 10 10 0 0 0 0
+ -------------------------------------------------------
+ Total 10 10 1 1 1 0
+ -------------------------------------------------------
+
+ ==> Integral Setup <==
+
+ DFHelper Memory: AOs need 0.000 GiB; user supplied 139.698 GiB. Using in-core AOs.
+
+ ==> MemDFJK: Density-Fitted J/K Matrices <==
+
+ J tasked: Yes
+ K tasked: Yes
+ wK tasked: No
+ OpenMP threads: 8
+ Memory [MiB]: 143051
+ Algorithm: Core
+ Schwarz Cutoff: 1E-12
+ Mask sparsity (%): 0.0000
+ Fitting Condition: 1E-10
+
+ => Auxiliary Basis Set <=
+
+ Basis Set: (CC-PVDZ AUX)
+ Blend: CC-PVDZ-JKFIT
+ Number of shells: 18
+ Number of basis function: 46
+ Number of Cartesian functions: 50
+ Spherical Harmonics?: true
+ Max angular momentum: 2
+
+ Minimum eigenvalue in the overlap matrix is 4.5569317676E-02.
+ Using Symmetric Orthogonalization.
+
+ SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.
+
+ ==> Iterations <==
+
+ Total Energy Delta E RMS |[F,P]|
+
+ @DF-RHF iter SAD: -0.85055657267913 -8.50557e-01 0.00000e+00
+ @DF-RHF iter 1: -1.12612126096218 -2.75565e-01 4.82674e-03 DIIS
+ @DF-RHF iter 2: -1.12866132241959 -2.54006e-03 8.69615e-04 DIIS
+ @DF-RHF iter 3: -1.12874695196449 -8.56295e-05 3.67096e-05 DIIS
+ @DF-RHF iter 4: -1.12874702600763 -7.40431e-08 6.99345e-07 DIIS
+ Energy and wave function converged.
+
+
+ ==> Post-Iterations <==
+
+ Orbital Energies [Eh]
+ ---------------------
+
+ Doubly Occupied:
+
+ 1A -0.590005
+
+ Virtual:
+
+ 2A 0.195851 3A 0.481236 4A 0.931572
+ 5A 1.292065 6A 1.292065 7A 1.949297
+ 8A 2.038105 9A 2.038105 10A 3.562275
+
+ Final Occupation by Irrep:
+ A
+ DOCC [ 1 ]
+
+ @DF-RHF Final Energy: -1.12874702600763
+
+ => Energetics <=
+
+ Nuclear Repulsion Energy = 0.7074561639973262
+ One-Electron Energy = -2.4924002688749973
+ Two-Electron Energy = 0.6561970788700395
+ Total Energy = -1.1287470260076315
+
+Computation Completed
+
+
+Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0]
+
+Properties computed using the SCF density matrix
+
+ Nuclear Dipole Moment: [e a0]
+ X: 0.0000 Y: 0.0000 Z: 0.0000
+
+ Electronic Dipole Moment: [e a0]
+ X: -0.0000 Y: -0.0000 Z: 0.0000
+
+ Dipole Moment: [e a0]
+ X: -0.0000 Y: -0.0000 Z: 0.0000 Total: 0.0000
+
+ Dipole Moment: [D]
+ X: -0.0000 Y: -0.0000 Z: 0.0000 Total: 0.0000
+
+
+*** tstop() called on lub-srv02.chem.uzh.ch at Wed May 19 19:14:19 2021
+Module time:
+ user time = 3.80 seconds = 0.06 minutes
+ system time = 0.02 seconds = 0.00 minutes
+ total time = 1 seconds = 0.02 minutes
+Total time:
+ user time = 3.80 seconds = 0.06 minutes
+ system time = 0.02 seconds = 0.00 minutes
+ total time = 1 seconds = 0.02 minutes
+ SCF Algorithm Type (re)set to DF.
+
+*** tstart() called on lub-srv02.chem.uzh.ch
+*** at Wed May 19 19:14:19 2021
+
+ => Loading Basis Set <=
+
+ Name: CC-PVDZ
+ Role: ORBITAL
+ Keyword: BASIS
+ atoms 1-2 entry H line 22 file /home/ruhan/softwares/conda/miniconda3/envs/ml/share/psi4/basis/cc-pvdz.gbs
+
+
+ ---------------------------------------------------------
+ SCF
+ by Justin Turney, Rob Parrish, Andy Simmonett
+ and Daniel G. A. Smith
+ RHF Reference
+ 8 Threads, 190734 MiB Core
+ ---------------------------------------------------------
+
+ ==> Geometry <==
+
+ Molecular point group: c1
+ Full point group: D_inf_h
+
+ Geometry (in Angstrom), charge = 0, multiplicity = 1:
+
+ Center X Y Z Mass
+ ------------ ----------------- ----------------- ----------------- -----------------
+ H 0.000000000000 0.000000000000 0.374000000000 1.007825032230
+ H 0.000000000000 0.000000000000 -0.374000000000 1.007825032230
+
+ Running in c1 symmetry.
+
+ Rotational constants: A = ************ B = 59.79132 C = 59.79132 [cm^-1]
+ Rotational constants: A = ************ B = 1792498.73630 C = 1792498.73630 [MHz]
+ Nuclear repulsion = 0.707456163997326
+
+ Charge = 0
+ Multiplicity = 1
+ Electrons = 2
+ Nalpha = 1
+ Nbeta = 1
+
+ ==> Algorithm <==
+
+ SCF Algorithm Type is DF.
+ DIIS enabled.
+ MOM disabled.
+ Fractional occupation disabled.
+ Guess Type is SAD.
+ Energy threshold = 1.00e-08
+ Density threshold = 1.00e-08
+ Integral threshold = 0.00e+00
+
+ ==> Primary Basis <==
+
+ Basis Set: CC-PVDZ
+ Blend: CC-PVDZ
+ Number of shells: 6
+ Number of basis function: 10
+ Number of Cartesian functions: 10
+ Spherical Harmonics?: true
+ Max angular momentum: 1
+
+ => Loading Basis Set <=
+
+ Name: (CC-PVDZ AUX)
+ Role: JKFIT
+ Keyword: DF_BASIS_SCF
+ atoms 1-2 entry H line 51 file /home/ruhan/softwares/conda/miniconda3/envs/ml/share/psi4/basis/cc-pvdz-jkfit.gbs
+
+ ==> Pre-Iterations <==
+
+ -------------------------------------------------------
+ Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
+ -------------------------------------------------------
+ A 10 10 0 0 0 0
+ -------------------------------------------------------
+ Total 10 10 1 1 1 0
+ -------------------------------------------------------
+
+ ==> Integral Setup <==
+
+ DFHelper Memory: AOs need 0.000 GiB; user supplied 139.698 GiB. Using in-core AOs.
+
+ ==> MemDFJK: Density-Fitted J/K Matrices <==
+
+ J tasked: Yes
+ K tasked: Yes
+ wK tasked: No
+ OpenMP threads: 8
+ Memory [MiB]: 143051
+ Algorithm: Core
+ Schwarz Cutoff: 1E-12
+ Mask sparsity (%): 0.0000
+ Fitting Condition: 1E-10
+
+ => Auxiliary Basis Set <=
+
+ Basis Set: (CC-PVDZ AUX)
+ Blend: CC-PVDZ-JKFIT
+ Number of shells: 18
+ Number of basis function: 46
+ Number of Cartesian functions: 50
+ Spherical Harmonics?: true
+ Max angular momentum: 2
+
+ Minimum eigenvalue in the overlap matrix is 4.5569317676E-02.
+ Using Symmetric Orthogonalization.
+
+ SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.
+
+ ==> Iterations <==
+
+ Total Energy Delta E RMS |[F,P]|
+
+ @DF-RHF iter SAD: -0.85055657267913 -8.50557e-01 0.00000e+00
+ @DF-RHF iter 1: -1.12612126096218 -2.75565e-01 4.82674e-03 DIIS
+ @DF-RHF iter 2: -1.12866132241960 -2.54006e-03 8.69615e-04 DIIS
+ @DF-RHF iter 3: -1.12874695196449 -8.56295e-05 3.67096e-05 DIIS
+ @DF-RHF iter 4: -1.12874702600763 -7.40431e-08 6.99345e-07 DIIS
+ @DF-RHF iter 5: -1.12874702606279 -5.51599e-11 1.29813e-09 DIIS
+ Energy and wave function converged.
+
+
+ ==> Post-Iterations <==
+
+ Orbital Energies [Eh]
+ ---------------------
+
+ Doubly Occupied:
+
+ 1A -0.590005
+
+ Virtual:
+
+ 2A 0.195851 3A 0.481236 4A 0.931572
+ 5A 1.292065 6A 1.292065 7A 1.949297
+ 8A 2.038105 9A 2.038105 10A 3.562275
+
+ Final Occupation by Irrep:
+ A
+ DOCC [ 1 ]
+
+ @DF-RHF Final Energy: -1.12874702606279
+
+ => Energetics <=
+
+ Nuclear Repulsion Energy = 0.7074561639973262
+ One-Electron Energy = -2.4923967035819730
+ Two-Electron Energy = 0.6561935135218548
+ Total Energy = -1.1287470260627919
+
+Computation Completed
+
+
+Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0]
+
+Properties computed using the SCF density matrix
+
+ Nuclear Dipole Moment: [e a0]
+ X: 0.0000 Y: 0.0000 Z: 0.0000
+
+ Electronic Dipole Moment: [e a0]
+ X: -0.0000 Y: -0.0000 Z: 0.0000
+
+ Dipole Moment: [e a0]
+ X: -0.0000 Y: -0.0000 Z: 0.0000 Total: 0.0000
+
+ Dipole Moment: [D]
+ X: -0.0000 Y: -0.0000 Z: 0.0000 Total: 0.0000
+
+
+*** tstop() called on lub-srv02.chem.uzh.ch at Wed May 19 19:14:20 2021
+Module time:
+ user time = 4.97 seconds = 0.08 minutes
+ system time = 0.01 seconds = 0.00 minutes
+ total time = 1 seconds = 0.02 minutes
+Total time:
+ user time = 8.81 seconds = 0.15 minutes
+ system time = 0.03 seconds = 0.00 minutes
+ total time = 2 seconds = 0.03 minutes
+
+*** tstart() called on lub-srv02.chem.uzh.ch
+*** at Wed May 19 19:14:20 2021
+
+
+ //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
+ // DFMP2 //
+ //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
+
+ => Loading Basis Set <=
+
+ Name: (CC-PVDZ AUX)
+ Role: RIFIT
+ Keyword: DF_BASIS_MP2
+ atoms 1-2 entry H line 19 file /home/ruhan/softwares/conda/miniconda3/envs/ml/share/psi4/basis/cc-pvdz-ri.gbs
+
+ --------------------------------------------------------
+ DF-MP2
+ 2nd-Order Density-Fitted Moller-Plesset Theory
+ RMP2 Wavefunction, 8 Threads
+
+ Rob Parrish, Justin Turney, Andy Simmonett,
+ Ed Hohenstein, and C. David Sherrill
+ --------------------------------------------------------
+
+ => Auxiliary Basis Set <=
+
+ Basis Set: (CC-PVDZ AUX)
+ Blend: CC-PVDZ-RI
+ Number of shells: 12
+ Number of basis function: 28
+ Number of Cartesian functions: 30
+ Spherical Harmonics?: true
+ Max angular momentum: 2
+
+ --------------------------------------------------------
+ NBF = 10, NAUX = 28
+ --------------------------------------------------------
+ CLASS FOCC OCC AOCC AVIR VIR FVIR
+ PAIRS 0 1 1 9 9 0
+ --------------------------------------------------------
+
+ -----------------------------------------------------------
+ ==================> DF-MP2 Energies <====================
+ -----------------------------------------------------------
+ Reference Energy = -1.1287470260627919 [Eh]
+ Singles Energy = -0.0000000000000000 [Eh]
+ Same-Spin Energy = -0.0000000000000000 [Eh]
+ Opposite-Spin Energy = -0.0264323463894288 [Eh]
+ Correlation Energy = -0.0264323463894288 [Eh]
+ Total Energy = -1.1551793724522206 [Eh]
+ -----------------------------------------------------------
+ ================> DF-SCS-MP2 Energies <==================
+ -----------------------------------------------------------
+ SCS Same-Spin Scale = 0.3333333333333333 [-]
+ SCS Opposite-Spin Scale = 1.2000000000000000 [-]
+ SCS Same-Spin Energy = -0.0000000000000000 [Eh]
+ SCS Opposite-Spin Energy = -0.0317188156673146 [Eh]
+ SCS Correlation Energy = -0.0317188156673146 [Eh]
+ SCS Total Energy = -1.1604658417301064 [Eh]
+ -----------------------------------------------------------
+
+
+*** tstop() called on lub-srv02.chem.uzh.ch at Wed May 19 19:14:20 2021
+Module time:
+ user time = 1.48 seconds = 0.02 minutes
+ system time = 0.01 seconds = 0.00 minutes
+ total time = 0 seconds = 0.00 minutes
+Total time:
+ user time = 10.29 seconds = 0.17 minutes
+ system time = 0.04 seconds = 0.00 minutes
+ total time = 2 seconds = 0.03 minutes
+Writing integrals in FCIDUMP format to INTDUMP
+ MINTS: Wrapper to libmints.
+ by Justin Turney
+
+ Calculation information:
+ Number of threads: 8
+ Number of atoms: 2
+ Number of AO shells: 6
+ Number of SO shells: 6
+ Number of primitives: 10
+ Number of atomic orbitals: 10
+ Number of basis functions: 10
+
+ Number of irreps: 1
+ Integral cutoff 0.00e+00
+ Number of functions per irrep: [ 10 ]
+
+ OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals
+ stored in file 35.
+
+ Computing two-electron integrals...done
+ Computed 512 non-zero two-electron integrals.
+ Stored in file 33.
+
+ Presorting SO-basis two-electron integrals.
+ Sorting File: SO Ints (nn|nn) nbuckets = 1
+ Transforming the one-electron integrals and constructing Fock matrices
+ Starting first half-transformation.
+ Sorting half-transformed integrals.
+ First half integral transformation complete.
+ Starting second half-transformation.
+ Two-electron integral transformation complete.
+Integral transformation complete!
+Writing TEI integrals in FCIDUMP format to INTDUMP
+Writing frozen core operator in FCIDUMP format to INTDUMP
+Writing orbital energies in FCIDUMP format to INTDUMP
+Writing frozen core + nuclear repulsion energy in FCIDUMP format to INTDUMP
+Done generating INTDUMP with integrals in FCIDUMP format.
+
+ Psi4 stopped on: Wednesday, 19 May 2021 07:14PM
+ Psi4 wall time for execution: 0:00:02.38
+
+*** Psi4 exiting successfully. Buy a developer a beer!
diff --git a/examples/h2/calcu/scf.molden b/examples/h2/calcu/scf.molden
new file mode 100644
index 0000000..dae4db8
--- /dev/null
+++ b/examples/h2/calcu/scf.molden
@@ -0,0 +1,169 @@
+[Molden Format]
+[Atoms] (AU)
+H 1 1 0.000000000000 0.000000000000 0.706757570921
+H 2 1 0.000000000000 0.000000000000 -0.706757570921
+[GTO]
+ 1 0
+ s 3 1.00
+ 13.0100000000 0.0196850000
+ 1.9620000000 0.1379770000
+ 0.4446000000 0.4781480000
+ s 1 1.00
+ 0.1220000000 1.0000000000
+ p 1 1.00
+ 0.7270000000 1.0000000000
+
+ 2 0
+ s 3 1.00
+ 13.0100000000 0.0196850000
+ 1.9620000000 0.1379770000
+ 0.4446000000 0.4781480000
+ s 1 1.00
+ 0.1220000000 1.0000000000
+ p 1 1.00
+ 0.7270000000 1.0000000000
+
+[5D]
+[9G]
+
+[MO]
+ Sym= A
+ Ene= -5.90004821925955936e-01
+ Spin= Alpha
+ Occup= 2.00000000000000000e+00
+ 1 4.02736464433832653e-01
+ 2 1.75633627099605449e-01
+ 3 1.19947579196980559e-17
+ 4 -4.64521226163634624e-17
+ 5 -2.23846667638606528e-02
+ 6 4.02736464433835262e-01
+ 7 1.75633627099650219e-01
+ 8 -1.33014238166115677e-18
+ 9 9.36223229921141930e-17
+ 10 2.23846667638661068e-02
+ Sym= A
+ Ene= 1.95851364079654228e-01
+ Spin= Alpha
+ Occup= 0.00000000000000000e+00
+ 1 1.51681364836945776e-01
+ 2 1.93491842785111023e+00
+ 3 -2.28371501948748414e-16
+ 4 -8.39588095703731177e-17
+ 5 -1.39657768077212988e-02
+ 6 -1.51681364836909083e-01
+ 7 -1.93491842785113999e+00
+ 8 -1.47027423300782452e-17
+ 9 -8.71221533198717479e-17
+ 10 -1.39657768077184521e-02
+ Sym= A
+ Ene= 4.81236186128706556e-01
+ Spin= Alpha
+ Occup= 0.00000000000000000e+00
+ 1 7.02601259965533909e-01
+ 2 -7.26643322170634542e-01
+ 3 4.44316222983619737e-16
+ 4 -5.98004602044846253e-17
+ 5 -1.27095315984608707e-02
+ 6 7.02601259965603075e-01
+ 7 -7.26643322170596018e-01
+ 8 1.74473440856133533e-16
+ 9 -5.69220482815369082e-17
+ 10 1.27095315984815747e-02
+ Sym= A
+ Ene= 9.31572346624246816e-01
+ Spin= Alpha
+ Occup= 0.00000000000000000e+00
+ 1 7.70763792977071205e-01
+ 2 -1.61211888081032018e+00
+ 3 6.31450511430815540e-16
+ 4 -4.74281782500141267e-16
+ 5 4.03384704694977725e-01
+ 6 -7.70763792977061879e-01
+ 7 1.61211888081030463e+00
+ 8 3.26249009078717607e-16
+ 9 -2.22636360541551872e-17
+ 10 4.03384704694991214e-01
+ Sym= A
+ Ene= 1.29206489526423773e+00
+ Spin= Alpha
+ Occup= 0.00000000000000000e+00
+ 1 -9.74285516134207959e-16
+ 2 2.47110291283969270e-15
+ 3 5.80512220049075434e-01
+ 4 3.05508263325606969e-05
+ 5 -7.69145260472332094e-16
+ 6 6.63063974771060678e-17
+ 7 -1.87317384274383624e-15
+ 8 5.80512220049065886e-01
+ 9 3.05508263328966369e-05
+ 10 -1.05729590819329888e-16
+ Sym= A
+ Ene= 1.29206489526423907e+00
+ Spin= Alpha
+ Occup= 0.00000000000000000e+00
+ 1 3.12010680096588269e-16
+ 2 -3.98618410720548901e-16
+ 3 -3.05508263329863817e-05
+ 4 5.80512220049063110e-01
+ 5 -1.91381498864339784e-16
+ 6 -5.70803044466715996e-16
+ 7 4.16157436397562457e-16
+ 8 -3.05508263324619938e-05
+ 9 5.80512220049079208e-01
+ 10 3.71050705228608248e-16
+ Sym= A
+ Ene= 1.94929714196173665e+00
+ Spin= Alpha
+ Occup= 0.00000000000000000e+00
+ 1 4.42342366007670407e-01
+ 2 -2.20383810398219415e-01
+ 3 2.87914081080469288e-16
+ 4 -1.58238699903815315e-15
+ 5 7.21901627586062355e-01
+ 6 4.42342366007799692e-01
+ 7 -2.20383810398194407e-01
+ 8 6.27728232685803435e-16
+ 9 2.04336968862293716e-15
+ 10 -7.21901627585943451e-01
+ Sym= A
+ Ene= 2.03810509608805956e+00
+ Spin= Alpha
+ Occup= 0.00000000000000000e+00
+ 1 3.62334755401722480e-17
+ 2 2.32243661196540410e-15
+ 3 9.84088948007267428e-01
+ 4 -2.38176184023668148e-03
+ 5 -6.50460019630928289e-16
+ 6 -2.37413615525306013e-16
+ 7 -2.20509415612068592e-15
+ 8 -9.84088948007272757e-01
+ 9 2.38176184023695383e-03
+ 10 -5.03435487315541124e-16
+ Sym= A
+ Ene= 2.03810509608807555e+00
+ Spin= Alpha
+ Occup= 0.00000000000000000e+00
+ 1 9.20704119694705899e-16
+ 2 -8.35827915518277765e-16
+ 3 2.38176184023690092e-03
+ 4 9.84088948007275865e-01
+ 5 1.52030240834150636e-15
+ 6 7.58226427606757975e-16
+ 7 5.50899411349303976e-17
+ 8 -2.38176184023670750e-03
+ 9 -9.84088948007266318e-01
+ 10 -1.15118360512932708e-15
+ Sym= A
+ Ene= 3.56227541660703695e+00
+ Spin= Alpha
+ Occup= 0.00000000000000000e+00
+ 1 2.60574248881828829e+00
+ 2 6.52414819393998813e-02
+ 3 -2.90245255593793796e-16
+ 4 1.18238787404007321e-17
+ 5 -2.00463349468162155e+00
+ 6 -2.60574248881824211e+00
+ 7 -6.52414819394281781e-02
+ 8 -3.72890905689869083e-17
+ 9 -6.37846404736447224e-17
+ 10 -2.00463349468166685e+00
diff --git a/examples/h2/calcu/timer.dat b/examples/h2/calcu/timer.dat
new file mode 100644
index 0000000..9befa30
--- /dev/null
+++ b/examples/h2/calcu/timer.dat
@@ -0,0 +1,276 @@
+
+Host: lub-srv02.chem.uzh.ch
+
+Timers On : Wed May 19 13:24:27 2021
+Timers Off: Wed May 19 13:24:36 2021
+
+Wall Time: 9.37 seconds
+
+ Time (seconds)
+Module User System Wall Calls
+DFH: sparsity prep : 0.033u 0.000s 0.032w 2 calls
+DFH: initialize() : 1.100u 0.067s 0.236w 2 calls
+DFH: AO Construction : 0.000u 0.000s 0.003w 2 calls
+DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 2 calls
+HF: Form core H : 4.683u 0.017s 0.710w 2 calls
+HF: Form S/X : 0.000u 0.000s 0.001w 2 calls
+HF: Guess : 8.233u 0.033s 0.623w 2 calls
+SAD Guess : 7.750u 0.033s 0.586w 2 calls
+HF: Form G : 0.033u 0.000s 0.003w 12 calls
+JK: D : 0.000u 0.000s 0.000w 12 calls
+JK: USO2AO : 0.000u 0.000s 0.000w 12 calls
+JK: JK : 0.033u 0.000s 0.002w 12 calls
+DFH: compute_JK() : 0.033u 0.000s 0.002w 12 calls
+DFH: Grabbing AOs : 0.000u 0.000s 0.000w 12 calls
+DFH: compute_J : 0.000u 0.000s 0.001w 12 calls
+DFH: compute_K : 0.000u 0.000s 0.001w 12 calls
+JK: AO2USO : 0.000u 0.000s 0.000w 12 calls
+HF: Form F : 0.000u 0.000s 0.000w 12 calls
+HF: Form D : 0.000u 0.000s 0.000w 12 calls
+HF: DIIS : 2.717u 0.000s 0.255w 10 calls
+DIISManager::add_entry : 2.683u 0.000s 0.244w 10 calls
+DIISManager::extrapolate : 0.000u 0.000s 0.001w 10 calls
+bMatrix setup : 0.000u 0.000s 0.000w 10 calls
+bMatrix pseudoinverse : 0.000u 0.000s 0.001w 10 calls
+New vector : 0.000u 0.000s 0.000w 10 calls
+HF: Form C : 0.000u 0.000s 0.001w 10 calls
+DFMP2 Singles : 0.000u 0.000s 0.000w 1 calls
+DFMP2 Aia : 0.433u 0.000s 0.156w 1 calls
+DFMP2 (A|mn) : 0.017u 0.000s 0.002w 1 calls
+DFMP2 (A|mn)C_mi : 0.000u 0.000s 0.000w 1 calls
+DFMP2 (A|mi)C_na : 0.000u 0.000s 0.000w 1 calls
+DFMP2 Aia Write : 0.000u 0.000s 0.000w 1 calls
+DFMP2 Qia : 3.800u 0.017s 0.337w 1 calls
+DFMP2 Metric : 3.283u 0.017s 0.294w 1 calls
+DFMP2 Aia Read : 0.050u 0.000s 0.001w 1 calls
+DFMP2 (Q|A)(A|ia) : 0.000u 0.000s 0.000w 1 calls
+DFMP2 Qia Write : 0.000u 0.000s 0.000w 1 calls
+DFMP2 Energy : 0.650u 0.000s 0.057w 1 calls
+DFMP2 Qia Read : 0.000u 0.000s 0.000w 2 calls
+
+--------------------------------------------------------------------------------------
+DFH: sparsity prep : 0.033u 0.000s 0.032w 2 calls
+DFH: initialize() : 1.100u 0.067s 0.236w 2 calls
+| DFH: AO Construction : 0.000u 0.000s 0.003w 2 calls
+| DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 2 calls
+HF: Form core H : 4.683u 0.017s 0.710w 2 calls
+HF: Form S/X : 0.000u 0.000s 0.001w 2 calls
+HF: Guess : 8.233u 0.033s 0.623w 2 calls
+| SAD Guess : 7.750u 0.033s 0.586w 2 calls
+HF: Form G : 0.033u 0.000s 0.003w 12 calls
+| JK: D : 0.000u 0.000s 0.000w 12 calls
+| JK: USO2AO : 0.000u 0.000s 0.000w 12 calls
+| JK: JK : 0.033u 0.000s 0.002w 12 calls
+| | DFH: compute_JK() : 0.033u 0.000s 0.002w 12 calls
+| | | DFH: Grabbing AOs : 0.000u 0.000s 0.000w 12 calls
+| | | DFH: compute_J : 0.000u 0.000s 0.001w 12 calls
+| | | DFH: compute_K : 0.000u 0.000s 0.001w 12 calls
+| JK: AO2USO : 0.000u 0.000s 0.000w 12 calls
+HF: Form F : 0.000u 0.000s 0.000w 12 calls
+HF: Form D : 0.000u 0.000s 0.000w 12 calls
+HF: DIIS : 2.717u 0.000s 0.255w 10 calls
+| DIISManager::add_entry : 2.683u 0.000s 0.244w 10 calls
+| DIISManager::extrapolate : 0.000u 0.000s 0.001w 10 calls
+| | bMatrix setup : 0.000u 0.000s 0.000w 10 calls
+| | bMatrix pseudoinverse : 0.000u 0.000s 0.001w 10 calls
+| | New vector : 0.000u 0.000s 0.000w 10 calls
+HF: Form C : 0.000u 0.000s 0.001w 10 calls
+DFMP2 Singles : 0.000u 0.000s 0.000w 1 calls
+DFMP2 Aia : 0.433u 0.000s 0.156w 1 calls
+| DFMP2 (A|mn) : 0.017u 0.000s 0.002w 1 calls
+| DFMP2 (A|mn)C_mi : 0.000u 0.000s 0.000w 1 calls
+| DFMP2 (A|mi)C_na : 0.000u 0.000s 0.000w 1 calls
+| DFMP2 Aia Write : 0.000u 0.000s 0.000w 1 calls
+DFMP2 Qia : 3.800u 0.017s 0.337w 1 calls
+| DFMP2 Metric : 3.283u 0.017s 0.294w 1 calls
+| DFMP2 Aia Read : 0.050u 0.000s 0.001w 1 calls
+| DFMP2 (Q|A)(A|ia) : 0.000u 0.000s 0.000w 1 calls
+| DFMP2 Qia Write : 0.000u 0.000s 0.000w 1 calls
+DFMP2 Energy : 0.650u 0.000s 0.057w 1 calls
+| DFMP2 Qia Read : 0.000u 0.000s 0.000w 2 calls
+
+**************************************************************************************
+
+Host: lub-srv02.chem.uzh.ch
+
+Timers On : Wed May 19 14:51:32 2021
+Timers Off: Wed May 19 14:51:36 2021
+
+Wall Time: 3.50 seconds
+
+ Time (seconds)
+Module User System Wall Calls
+DFH: sparsity prep : 0.067u 0.000s 0.031w 2 calls
+DFH: initialize() : 1.817u 0.000s 0.233w 2 calls
+DFH: AO Construction : 0.017u 0.000s 0.003w 2 calls
+DFH: AO-Met. Contraction : 0.017u 0.000s 0.000w 2 calls
+HF: Form core H : 0.900u 0.000s 0.077w 2 calls
+HF: Form S/X : 0.000u 0.000s 0.000w 2 calls
+HF: Guess : 7.400u 0.017s 0.557w 2 calls
+SAD Guess : 7.017u 0.017s 0.526w 2 calls
+HF: Form G : 0.000u 0.000s 0.003w 16 calls
+JK: D : 0.000u 0.000s 0.000w 16 calls
+JK: USO2AO : 0.000u 0.000s 0.000w 16 calls
+JK: JK : 0.000u 0.000s 0.002w 16 calls
+DFH: compute_JK() : 0.000u 0.000s 0.002w 16 calls
+DFH: Grabbing AOs : 0.000u 0.000s 0.000w 16 calls
+DFH: compute_J : 0.000u 0.000s 0.000w 16 calls
+DFH: compute_K : 0.000u 0.000s 0.001w 16 calls
+JK: AO2USO : 0.000u 0.000s 0.000w 16 calls
+HF: Form F : 0.000u 0.000s 0.000w 16 calls
+HF: Form D : 0.000u 0.000s 0.000w 16 calls
+HF: DIIS : 0.133u 0.000s 0.009w 14 calls
+DIISManager::add_entry : 0.000u 0.000s 0.001w 14 calls
+DIISManager::extrapolate : 0.000u 0.000s 0.001w 14 calls
+bMatrix setup : 0.000u 0.000s 0.000w 14 calls
+bMatrix pseudoinverse : 0.000u 0.000s 0.000w 14 calls
+New vector : 0.000u 0.000s 0.000w 14 calls
+HF: Form C : 0.000u 0.000s 0.001w 14 calls
+DFMP2 Singles : 0.000u 0.000s 0.000w 1 calls
+DFMP2 Aia : 0.783u 0.017s 0.090w 1 calls
+DFMP2 (A|mn) : 0.033u 0.000s 0.004w 1 calls
+DFMP2 (A|mn)C_mi : 0.000u 0.000s 0.000w 1 calls
+DFMP2 (A|mi)C_na : 0.000u 0.000s 0.000w 1 calls
+DFMP2 Aia Write : 0.000u 0.000s 0.000w 1 calls
+DFMP2 Qia : 1.683u 0.000s 0.126w 1 calls
+DFMP2 Metric : 1.633u 0.000s 0.123w 1 calls
+DFMP2 Aia Read : 0.000u 0.000s 0.001w 1 calls
+DFMP2 (Q|A)(A|ia) : 0.000u 0.000s 0.000w 1 calls
+DFMP2 Qia Write : 0.000u 0.000s 0.000w 1 calls
+DFMP2 Energy : 0.183u 0.000s 0.018w 1 calls
+DFMP2 Qia Read : 0.000u 0.000s 0.000w 2 calls
+
+--------------------------------------------------------------------------------------
+DFH: sparsity prep : 0.067u 0.000s 0.031w 2 calls
+DFH: initialize() : 1.817u 0.000s 0.233w 2 calls
+| DFH: AO Construction : 0.017u 0.000s 0.003w 2 calls
+| DFH: AO-Met. Contraction : 0.017u 0.000s 0.000w 2 calls
+HF: Form core H : 0.900u 0.000s 0.077w 2 calls
+HF: Form S/X : 0.000u 0.000s 0.000w 2 calls
+HF: Guess : 7.400u 0.017s 0.557w 2 calls
+| SAD Guess : 7.017u 0.017s 0.526w 2 calls
+HF: Form G : 0.000u 0.000s 0.003w 16 calls
+| JK: D : 0.000u 0.000s 0.000w 16 calls
+| JK: USO2AO : 0.000u 0.000s 0.000w 16 calls
+| JK: JK : 0.000u 0.000s 0.002w 16 calls
+| | DFH: compute_JK() : 0.000u 0.000s 0.002w 16 calls
+| | | DFH: Grabbing AOs : 0.000u 0.000s 0.000w 16 calls
+| | | DFH: compute_J : 0.000u 0.000s 0.000w 16 calls
+| | | DFH: compute_K : 0.000u 0.000s 0.001w 16 calls
+| JK: AO2USO : 0.000u 0.000s 0.000w 16 calls
+HF: Form F : 0.000u 0.000s 0.000w 16 calls
+HF: Form D : 0.000u 0.000s 0.000w 16 calls
+HF: DIIS : 0.133u 0.000s 0.009w 14 calls
+| DIISManager::add_entry : 0.000u 0.000s 0.001w 14 calls
+| DIISManager::extrapolate : 0.000u 0.000s 0.001w 14 calls
+| | bMatrix setup : 0.000u 0.000s 0.000w 14 calls
+| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 14 calls
+| | New vector : 0.000u 0.000s 0.000w 14 calls
+HF: Form C : 0.000u 0.000s 0.001w 14 calls
+DFMP2 Singles : 0.000u 0.000s 0.000w 1 calls
+DFMP2 Aia : 0.783u 0.017s 0.090w 1 calls
+| DFMP2 (A|mn) : 0.033u 0.000s 0.004w 1 calls
+| DFMP2 (A|mn)C_mi : 0.000u 0.000s 0.000w 1 calls
+| DFMP2 (A|mi)C_na : 0.000u 0.000s 0.000w 1 calls
+| DFMP2 Aia Write : 0.000u 0.000s 0.000w 1 calls
+DFMP2 Qia : 1.683u 0.000s 0.126w 1 calls
+| DFMP2 Metric : 1.633u 0.000s 0.123w 1 calls
+| DFMP2 Aia Read : 0.000u 0.000s 0.001w 1 calls
+| DFMP2 (Q|A)(A|ia) : 0.000u 0.000s 0.000w 1 calls
+| DFMP2 Qia Write : 0.000u 0.000s 0.000w 1 calls
+DFMP2 Energy : 0.183u 0.000s 0.018w 1 calls
+| DFMP2 Qia Read : 0.000u 0.000s 0.000w 2 calls
+
+**************************************************************************************
+
+Host: lub-srv02.chem.uzh.ch
+
+Timers On : Wed May 19 19:14:17 2021
+Timers Off: Wed May 19 19:14:20 2021
+
+Wall Time: 3.14 seconds
+
+ Time (seconds)
+Module User System Wall Calls
+DFH: sparsity prep : 0.067u 0.000s 0.034w 2 calls
+DFH: initialize() : 1.533u 0.000s 0.161w 2 calls
+DFH: AO Construction : 0.000u 0.000s 0.000w 2 calls
+DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 2 calls
+HF: Form core H : 0.900u 0.000s 0.081w 2 calls
+HF: Form S/X : 0.000u 0.000s 0.000w 2 calls
+HF: Guess : 3.617u 0.017s 0.269w 2 calls
+SAD Guess : 3.200u 0.017s 0.238w 2 calls
+HF: Form G : 0.000u 0.000s 0.001w 11 calls
+JK: D : 0.000u 0.000s 0.000w 11 calls
+JK: USO2AO : 0.000u 0.000s 0.000w 11 calls
+JK: JK : 0.000u 0.000s 0.001w 11 calls
+DFH: compute_JK() : 0.000u 0.000s 0.001w 11 calls
+DFH: Grabbing AOs : 0.000u 0.000s 0.000w 11 calls
+DFH: compute_J : 0.000u 0.000s 0.000w 11 calls
+DFH: compute_K : 0.000u 0.000s 0.000w 11 calls
+JK: AO2USO : 0.000u 0.000s 0.000w 11 calls
+HF: Form F : 0.000u 0.000s 0.000w 11 calls
+HF: Form D : 0.000u 0.000s 0.000w 11 calls
+HF: DIIS : 0.050u 0.000s 0.005w 9 calls
+DIISManager::add_entry : 0.000u 0.000s 0.001w 9 calls
+DIISManager::extrapolate : 0.000u 0.000s 0.001w 9 calls
+bMatrix setup : 0.000u 0.000s 0.000w 9 calls
+bMatrix pseudoinverse : 0.000u 0.000s 0.000w 9 calls
+New vector : 0.000u 0.000s 0.000w 9 calls
+HF: Form C : 0.000u 0.000s 0.000w 9 calls
+DFMP2 Singles : 0.000u 0.000s 0.000w 1 calls
+DFMP2 Aia : 1.083u 0.000s 0.086w 1 calls
+DFMP2 (A|mn) : 0.017u 0.000s 0.000w 1 calls
+DFMP2 (A|mn)C_mi : 0.000u 0.000s 0.000w 1 calls
+DFMP2 (A|mi)C_na : 0.000u 0.000s 0.000w 1 calls
+DFMP2 Aia Write : 0.000u 0.000s 0.000w 1 calls
+DFMP2 Qia : 0.900u 0.000s 0.067w 1 calls
+DFMP2 Metric : 0.800u 0.000s 0.059w 1 calls
+DFMP2 Aia Read : 0.000u 0.000s 0.000w 1 calls
+DFMP2 (Q|A)(A|ia) : 0.000u 0.000s 0.000w 1 calls
+DFMP2 Qia Write : 0.000u 0.000s 0.000w 1 calls
+DFMP2 Energy : 0.183u 0.000s 0.017w 1 calls
+DFMP2 Qia Read : 0.000u 0.000s 0.000w 2 calls
+
+--------------------------------------------------------------------------------------
+DFH: sparsity prep : 0.067u 0.000s 0.034w 2 calls
+DFH: initialize() : 1.533u 0.000s 0.161w 2 calls
+| DFH: AO Construction : 0.000u 0.000s 0.000w 2 calls
+| DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 2 calls
+HF: Form core H : 0.900u 0.000s 0.081w 2 calls
+HF: Form S/X : 0.000u 0.000s 0.000w 2 calls
+HF: Guess : 3.617u 0.017s 0.269w 2 calls
+| SAD Guess : 3.200u 0.017s 0.238w 2 calls
+HF: Form G : 0.000u 0.000s 0.001w 11 calls
+| JK: D : 0.000u 0.000s 0.000w 11 calls
+| JK: USO2AO : 0.000u 0.000s 0.000w 11 calls
+| JK: JK : 0.000u 0.000s 0.001w 11 calls
+| | DFH: compute_JK() : 0.000u 0.000s 0.001w 11 calls
+| | | DFH: Grabbing AOs : 0.000u 0.000s 0.000w 11 calls
+| | | DFH: compute_J : 0.000u 0.000s 0.000w 11 calls
+| | | DFH: compute_K : 0.000u 0.000s 0.000w 11 calls
+| JK: AO2USO : 0.000u 0.000s 0.000w 11 calls
+HF: Form F : 0.000u 0.000s 0.000w 11 calls
+HF: Form D : 0.000u 0.000s 0.000w 11 calls
+HF: DIIS : 0.050u 0.000s 0.005w 9 calls
+| DIISManager::add_entry : 0.000u 0.000s 0.001w 9 calls
+| DIISManager::extrapolate : 0.000u 0.000s 0.001w 9 calls
+| | bMatrix setup : 0.000u 0.000s 0.000w 9 calls
+| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 9 calls
+| | New vector : 0.000u 0.000s 0.000w 9 calls
+HF: Form C : 0.000u 0.000s 0.000w 9 calls
+DFMP2 Singles : 0.000u 0.000s 0.000w 1 calls
+DFMP2 Aia : 1.083u 0.000s 0.086w 1 calls
+| DFMP2 (A|mn) : 0.017u 0.000s 0.000w 1 calls
+| DFMP2 (A|mn)C_mi : 0.000u 0.000s 0.000w 1 calls
+| DFMP2 (A|mi)C_na : 0.000u 0.000s 0.000w 1 calls
+| DFMP2 Aia Write : 0.000u 0.000s 0.000w 1 calls
+DFMP2 Qia : 0.900u 0.000s 0.067w 1 calls
+| DFMP2 Metric : 0.800u 0.000s 0.059w 1 calls
+| DFMP2 Aia Read : 0.000u 0.000s 0.000w 1 calls
+| DFMP2 (Q|A)(A|ia) : 0.000u 0.000s 0.000w 1 calls
+| DFMP2 Qia Write : 0.000u 0.000s 0.000w 1 calls
+DFMP2 Energy : 0.183u 0.000s 0.017w 1 calls
+| DFMP2 Qia Read : 0.000u 0.000s 0.000w 2 calls
+
+**************************************************************************************
diff --git a/examples/h2/eneden/eneden.sh b/examples/h2/eneden/eneden.sh
new file mode 100755
index 0000000..65350df
--- /dev/null
+++ b/examples/h2/eneden/eneden.sh
@@ -0,0 +1,20 @@
+#! /bin/bash
+
+x=$1
+codes=../../../codes/eneden
+data=../prep
+
+# generate Ajb_200_031.H.npy default use 8 cpu cores
+python $codes/prepare_Ajb.cpu.py $data/$x.scf.h5 $data/FCIDUMP_int2el.npy $data/$x.npz 0,70000 200_031.H.npy
+
+# generate mp2_amp.npy mp3_amp.npy mp4_amp.npy (t_n) default use 8 cpu cores
+python $codes/int2el_mp2-pytorch.cpu.py $data/$x.scf.h5 $data/FCIDUMP_int2el.npy
+python $codes/int2el_mp3-pytorch.cpu.py $data/$x.scf.h5 $data/FCIDUMP_int2el.npy
+python $codes/int2el_mp4-pytorch.cpu-j.mat.py $data/$x.scf.h5 $data/FCIDUMP_int2el.npy
+
+# generate energy density for H
+for n in 2 3 4
+do
+ echo "Calculated MP$n:"
+ python $codes/Ajb_mpn.pytorch.py $data/$x.scf.h5 mp${n}_amp.npy Ajb_200_031.H.npy $data/$x.npz 0,70000 200_031.H.mp${n}.npy
+done
diff --git a/examples/h2/prep/chi.dat b/examples/h2/prep/chi.dat
new file mode 100644
index 0000000..7680767
--- /dev/null
+++ b/examples/h2/prep/chi.dat
@@ -0,0 +1 @@
+0.35 0.35
diff --git a/examples/h2/prep/h2.scf.h5 b/examples/h2/prep/h2.scf.h5
new file mode 100644
index 0000000000000000000000000000000000000000..7ae25b3ac2d874750428c40933db542b96cfc721
GIT binary patch
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diff --git a/examples/h2/prep/h2.scf.molden b/examples/h2/prep/h2.scf.molden
new file mode 100644
index 0000000..dae4db8
--- /dev/null
+++ b/examples/h2/prep/h2.scf.molden
@@ -0,0 +1,169 @@
+[Molden Format]
+[Atoms] (AU)
+H 1 1 0.000000000000 0.000000000000 0.706757570921
+H 2 1 0.000000000000 0.000000000000 -0.706757570921
+[GTO]
+ 1 0
+ s 3 1.00
+ 13.0100000000 0.0196850000
+ 1.9620000000 0.1379770000
+ 0.4446000000 0.4781480000
+ s 1 1.00
+ 0.1220000000 1.0000000000
+ p 1 1.00
+ 0.7270000000 1.0000000000
+
+ 2 0
+ s 3 1.00
+ 13.0100000000 0.0196850000
+ 1.9620000000 0.1379770000
+ 0.4446000000 0.4781480000
+ s 1 1.00
+ 0.1220000000 1.0000000000
+ p 1 1.00
+ 0.7270000000 1.0000000000
+
+[5D]
+[9G]
+
+[MO]
+ Sym= A
+ Ene= -5.90004821925955936e-01
+ Spin= Alpha
+ Occup= 2.00000000000000000e+00
+ 1 4.02736464433832653e-01
+ 2 1.75633627099605449e-01
+ 3 1.19947579196980559e-17
+ 4 -4.64521226163634624e-17
+ 5 -2.23846667638606528e-02
+ 6 4.02736464433835262e-01
+ 7 1.75633627099650219e-01
+ 8 -1.33014238166115677e-18
+ 9 9.36223229921141930e-17
+ 10 2.23846667638661068e-02
+ Sym= A
+ Ene= 1.95851364079654228e-01
+ Spin= Alpha
+ Occup= 0.00000000000000000e+00
+ 1 1.51681364836945776e-01
+ 2 1.93491842785111023e+00
+ 3 -2.28371501948748414e-16
+ 4 -8.39588095703731177e-17
+ 5 -1.39657768077212988e-02
+ 6 -1.51681364836909083e-01
+ 7 -1.93491842785113999e+00
+ 8 -1.47027423300782452e-17
+ 9 -8.71221533198717479e-17
+ 10 -1.39657768077184521e-02
+ Sym= A
+ Ene= 4.81236186128706556e-01
+ Spin= Alpha
+ Occup= 0.00000000000000000e+00
+ 1 7.02601259965533909e-01
+ 2 -7.26643322170634542e-01
+ 3 4.44316222983619737e-16
+ 4 -5.98004602044846253e-17
+ 5 -1.27095315984608707e-02
+ 6 7.02601259965603075e-01
+ 7 -7.26643322170596018e-01
+ 8 1.74473440856133533e-16
+ 9 -5.69220482815369082e-17
+ 10 1.27095315984815747e-02
+ Sym= A
+ Ene= 9.31572346624246816e-01
+ Spin= Alpha
+ Occup= 0.00000000000000000e+00
+ 1 7.70763792977071205e-01
+ 2 -1.61211888081032018e+00
+ 3 6.31450511430815540e-16
+ 4 -4.74281782500141267e-16
+ 5 4.03384704694977725e-01
+ 6 -7.70763792977061879e-01
+ 7 1.61211888081030463e+00
+ 8 3.26249009078717607e-16
+ 9 -2.22636360541551872e-17
+ 10 4.03384704694991214e-01
+ Sym= A
+ Ene= 1.29206489526423773e+00
+ Spin= Alpha
+ Occup= 0.00000000000000000e+00
+ 1 -9.74285516134207959e-16
+ 2 2.47110291283969270e-15
+ 3 5.80512220049075434e-01
+ 4 3.05508263325606969e-05
+ 5 -7.69145260472332094e-16
+ 6 6.63063974771060678e-17
+ 7 -1.87317384274383624e-15
+ 8 5.80512220049065886e-01
+ 9 3.05508263328966369e-05
+ 10 -1.05729590819329888e-16
+ Sym= A
+ Ene= 1.29206489526423907e+00
+ Spin= Alpha
+ Occup= 0.00000000000000000e+00
+ 1 3.12010680096588269e-16
+ 2 -3.98618410720548901e-16
+ 3 -3.05508263329863817e-05
+ 4 5.80512220049063110e-01
+ 5 -1.91381498864339784e-16
+ 6 -5.70803044466715996e-16
+ 7 4.16157436397562457e-16
+ 8 -3.05508263324619938e-05
+ 9 5.80512220049079208e-01
+ 10 3.71050705228608248e-16
+ Sym= A
+ Ene= 1.94929714196173665e+00
+ Spin= Alpha
+ Occup= 0.00000000000000000e+00
+ 1 4.42342366007670407e-01
+ 2 -2.20383810398219415e-01
+ 3 2.87914081080469288e-16
+ 4 -1.58238699903815315e-15
+ 5 7.21901627586062355e-01
+ 6 4.42342366007799692e-01
+ 7 -2.20383810398194407e-01
+ 8 6.27728232685803435e-16
+ 9 2.04336968862293716e-15
+ 10 -7.21901627585943451e-01
+ Sym= A
+ Ene= 2.03810509608805956e+00
+ Spin= Alpha
+ Occup= 0.00000000000000000e+00
+ 1 3.62334755401722480e-17
+ 2 2.32243661196540410e-15
+ 3 9.84088948007267428e-01
+ 4 -2.38176184023668148e-03
+ 5 -6.50460019630928289e-16
+ 6 -2.37413615525306013e-16
+ 7 -2.20509415612068592e-15
+ 8 -9.84088948007272757e-01
+ 9 2.38176184023695383e-03
+ 10 -5.03435487315541124e-16
+ Sym= A
+ Ene= 2.03810509608807555e+00
+ Spin= Alpha
+ Occup= 0.00000000000000000e+00
+ 1 9.20704119694705899e-16
+ 2 -8.35827915518277765e-16
+ 3 2.38176184023690092e-03
+ 4 9.84088948007275865e-01
+ 5 1.52030240834150636e-15
+ 6 7.58226427606757975e-16
+ 7 5.50899411349303976e-17
+ 8 -2.38176184023670750e-03
+ 9 -9.84088948007266318e-01
+ 10 -1.15118360512932708e-15
+ Sym= A
+ Ene= 3.56227541660703695e+00
+ Spin= Alpha
+ Occup= 0.00000000000000000e+00
+ 1 2.60574248881828829e+00
+ 2 6.52414819393998813e-02
+ 3 -2.90245255593793796e-16
+ 4 1.18238787404007321e-17
+ 5 -2.00463349468162155e+00
+ 6 -2.60574248881824211e+00
+ 7 -6.52414819394281781e-02
+ 8 -3.72890905689869083e-17
+ 9 -6.37846404736447224e-17
+ 10 -2.00463349468166685e+00
diff --git a/examples/h2/prep/h2.scf.wfn b/examples/h2/prep/h2.scf.wfn
new file mode 100644
index 0000000..4a3f930
--- /dev/null
+++ b/examples/h2/prep/h2.scf.wfn
@@ -0,0 +1,57 @@
+ Molden2AIM, Version 4.3.0 (02/09/2019) Time: Wed May 19 19:15:16 2021
+GAUSSIAN 10 MOL ORBITALS 14 PRIMITIVES 2 NUCLEI
+ H 1 (CENTRE 1) 0.00000000 0.00000000 0.70675757 CHARGE = 1.0
+ H 2 (CENTRE 2) 0.00000000 0.00000000 -0.70675757 CHARGE = 1.0
+CENTRE ASSIGNMENTS 1 1 1 1 1 1 1 2 2 2 2 2 2 2
+TYPE ASSIGNMENTS 1 1 1 1 2 3 4 1 1 1 1 2 3 4
+EXPONENTS 0.1301000D+02 0.1962000D+01 0.4446000D+00 0.1220000D+00 0.7270000D+00
+EXPONENTS 0.7270000D+00 0.7270000D+00 0.1301000D+02 0.1962000D+01 0.4446000D+00
+EXPONENTS 0.1220000D+00 0.7270000D+00 0.7270000D+00 0.7270000D+00
+MO 1 MO 0.0 OCC NO = 2.0000000 ORB. ENERGY = 0.000000
+ 0.65866914D-01 0.11172616D+00 0.12716376D+00 0.25839710D-01 0.11477560D-16
+ -0.44449171D-16 -0.21419471D-01 0.65866914D-01 0.11172616D+00 0.12716376D+00
+ 0.25839710D-01 -0.12727885D-17 0.89585457D-16 0.21419471D-01
+MO 2 MO 0.0 OCC NO = 0.0000000 ORB. ENERGY = 0.000000
+ 0.24807248D-01 0.42079071D-01 0.47893286D-01 0.28467061D+00 -0.21852444D-15
+ -0.80338621D-16 -0.13363592D-01 -0.24807248D-01 -0.42079071D-01 -0.47893286D-01
+ -0.28467061D+00 -0.14068780D-16 -0.83365566D-16 -0.13363592D-01
+MO 3 MO 0.0 OCC NO = 0.0000000 ORB. ENERGY = 0.000000
+ 0.11490933D+00 0.19491391D+00 0.22184586D+00 -0.10690580D+00 0.42515792D-15
+ -0.57221947D-16 -0.12161514D-01 0.11490933D+00 0.19491391D+00 0.22184586D+00
+ -0.10690580D+00 0.16695039D-15 -0.54467648D-16 0.12161514D-01
+MO 4 MO 0.0 OCC NO = 0.0000000 ORB. ENERGY = 0.000000
+ 0.12605720D+00 0.21382340D+00 0.24336813D+00 -0.23717943D+00 0.60422323D-15
+ -0.45383140D-15 0.38599131D+00 -0.12605720D+00 -0.21382340D+00 -0.24336813D+00
+ 0.23717943D+00 0.31218160D-15 -0.21303659D-16 0.38599131D+00
+MO 5 MO 0.0 OCC NO = 0.0000000 ORB. ENERGY = 0.000000
+ -0.15934286D-15 -0.27028389D-15 -0.30762998D-15 0.36355557D-15 0.55548133D+00
+ 0.29233517D-04 -0.73598077D-15 0.10844307D-16 0.18394558D-16 0.20936199D-16
+ -0.27558657D-15 0.55548133D+00 0.29233517D-04 -0.10117068D-15
+MO 6 MO 0.0 OCC NO = 0.0000000 ORB. ENERGY = 0.000000
+ 0.51028855D-16 0.86557236D-16 0.98517156D-16 -0.58645854D-16 -0.29233517D-04
+ 0.55548133D+00 -0.18312939D-15 -0.93353938D-16 -0.15835078D-15 -0.18023067D-15
+ 0.61226245D-16 -0.29233517D-04 0.55548133D+00 0.35505151D-15
+MO 7 MO 0.0 OCC NO = 0.0000000 ORB. ENERGY = 0.000000
+ 0.72344396D-01 0.12271353D+00 0.13966930D+00 -0.32423482D-01 0.27549962D-15
+ -0.15141566D-14 0.69077422D+00 0.72344396D-01 0.12271353D+00 0.13966930D+00
+ -0.32423482D-01 0.60066145D-15 0.19552624D-14 -0.69077422D+00
+MO 8 MO 0.0 OCC NO = 0.0000000 ORB. ENERGY = 0.000000
+ 0.59259278D-17 0.10051802D-16 0.11440695D-16 0.34168336D-15 0.94165639D+00
+ -0.22790635D-02 -0.62241308D-15 -0.38828622D-16 -0.65862702D-16 -0.74963185D-16
+ -0.32441961D-15 -0.94165639D+00 0.22790635D-02 -0.48172804D-15
+MO 9 MO 0.0 OCC NO = 0.0000000 ORB. ENERGY = 0.000000
+ 0.15057971D-15 0.25541947D-15 0.29071169D-15 -0.12296934D-15 0.22790635D-02
+ 0.94165639D+00 0.14547491D-14 0.12400674D-15 0.21034531D-15 0.23940947D-15
+ 0.81049861D-17 -0.22790635D-02 -0.94165639D+00 -0.11015462D-14
+MO 10 MO 0.0 OCC NO = 0.0000000 ORB. ENERGY = 0.000000
+ 0.42616507D+00 0.72287868D+00 0.82276139D+00 0.95985091D-02 -0.27773028D-15
+ 0.11314049D-16 -0.19181965D+01 -0.42616507D+00 -0.72287868D+00 -0.82276139D+00
+ -0.95985091D-02 -0.35681236D-16 -0.61034334D-16 -0.19181965D+01
+END DATA
+ THE HF ENERGY = 0.000000000000 THE VIRIAL(-V/T)= 2.00000000
+
+
+ $MOSPIN $END
+ 3 3 3 3 3 3 3 3 3 3
+
+
diff --git a/examples/h2/prep/mlcorr_prep.sh b/examples/h2/prep/mlcorr_prep.sh
new file mode 100755
index 0000000..d7fcca1
--- /dev/null
+++ b/examples/h2/prep/mlcorr_prep.sh
@@ -0,0 +1,14 @@
+#! /bin/bash
+
+x=$1
+codes=../../../codes/prep
+cp ../calcu/scf.molden .
+{ echo "no"; echo "scf.molden"; echo "no"; echo "no"; echo "no"; echo "\n\n" ; }| $codes/molden2aim.exe # you may need to compile molden2aim yourself
+mv scf.wfn ${x}.scf.wfn
+mv scf.molden ${x}.scf.molden
+python $codes/read_wfn.py ${x}.scf.wfn
+python $codes/mdf_hdf5_molden.py ${x}.scf.h5 ${x}.scf.molden
+python $codes/read_fcidump-psi4.py ../calcu/INTDUMP # or read_fcidump_psi4_mem.py if you want to save memory
+python $codes/Becke_grid.py ${x}.scf.h5 chi.dat 4
+python $codes/rho_Becke_grid.py ${x}.scf.h5 Becke_grid.npy Becke_wgt.npy all 0
+
diff --git a/examples/h2/prep/scf_new.molden b/examples/h2/prep/scf_new.molden
new file mode 100644
index 0000000..fd3f1a8
--- /dev/null
+++ b/examples/h2/prep/scf_new.molden
@@ -0,0 +1,171 @@
+[Molden Format]
+[Title]
+ Molden2AIM, Version 4.3.0 (02/09/2019) Time: Wed May 19 19:15:16 2021
+
+[Atoms] AU
+H 1 1 0.000000000000 0.000000000000 0.706757570921
+H 2 1 0.000000000000 0.000000000000 -0.706757570921
+[GTO]
+ 1 0
+ S 3 1.0
+ 0.1301000000D+02 0.3349872639D-01
+ 0.1962000000D+01 0.2348008012D+00
+ 0.4446000000D+00 0.8136829579D+00
+ S 1 1.0
+ 0.1220000000D+00 0.1000000000D+01
+ P 1 1.0
+ 0.7270000000D+00 0.1000000000D+01
+
+ 2 0
+ S 3 1.0
+ 0.1301000000D+02 0.3349872639D-01
+ 0.1962000000D+01 0.2348008012D+00
+ 0.4446000000D+00 0.8136829579D+00
+ S 1 1.0
+ 0.1220000000D+00 0.1000000000D+01
+ P 1 1.0
+ 0.7270000000D+00 0.1000000000D+01
+
+
+[MO]
+ Sym= A
+ Ene= -0.59000482
+ Spin= Alpha
+ Occup= 2.00000000
+ 1 0.4027364644
+ 2 0.1756336271
+ 3 0.0000000000
+ 4 -0.0000000000
+ 5 -0.0223846668
+ 6 0.4027364644
+ 7 0.1756336271
+ 8 -0.0000000000
+ 9 0.0000000000
+ 10 0.0223846668
+ Sym= A
+ Ene= 0.19585136
+ Spin= Alpha
+ Occup= 0.00000000
+ 1 0.1516813648
+ 2 1.9349184279
+ 3 -0.0000000000
+ 4 -0.0000000000
+ 5 -0.0139657768
+ 6 -0.1516813648
+ 7 -1.9349184279
+ 8 -0.0000000000
+ 9 -0.0000000000
+ 10 -0.0139657768
+ Sym= A
+ Ene= 0.48123619
+ Spin= Alpha
+ Occup= 0.00000000
+ 1 0.7026012600
+ 2 -0.7266433222
+ 3 0.0000000000
+ 4 -0.0000000000
+ 5 -0.0127095316
+ 6 0.7026012600
+ 7 -0.7266433222
+ 8 0.0000000000
+ 9 -0.0000000000
+ 10 0.0127095316
+ Sym= A
+ Ene= 0.93157235
+ Spin= Alpha
+ Occup= 0.00000000
+ 1 0.7707637930
+ 2 -1.6121188808
+ 3 0.0000000000
+ 4 -0.0000000000
+ 5 0.4033847047
+ 6 -0.7707637930
+ 7 1.6121188808
+ 8 0.0000000000
+ 9 -0.0000000000
+ 10 0.4033847047
+ Sym= A
+ Ene= 1.29206490
+ Spin= Alpha
+ Occup= 0.00000000
+ 1 -0.0000000000
+ 2 0.0000000000
+ 3 0.5805122200
+ 4 0.0000305508
+ 5 -0.0000000000
+ 6 0.0000000000
+ 7 -0.0000000000
+ 8 0.5805122200
+ 9 0.0000305508
+ 10 -0.0000000000
+ Sym= A
+ Ene= 1.29206490
+ Spin= Alpha
+ Occup= 0.00000000
+ 1 0.0000000000
+ 2 -0.0000000000
+ 3 -0.0000305508
+ 4 0.5805122200
+ 5 -0.0000000000
+ 6 -0.0000000000
+ 7 0.0000000000
+ 8 -0.0000305508
+ 9 0.5805122200
+ 10 0.0000000000
+ Sym= A
+ Ene= 1.94929714
+ Spin= Alpha
+ Occup= 0.00000000
+ 1 0.4423423660
+ 2 -0.2203838104
+ 3 0.0000000000
+ 4 -0.0000000000
+ 5 0.7219016276
+ 6 0.4423423660
+ 7 -0.2203838104
+ 8 0.0000000000
+ 9 0.0000000000
+ 10 -0.7219016276
+ Sym= A
+ Ene= 2.03810510
+ Spin= Alpha
+ Occup= 0.00000000
+ 1 0.0000000000
+ 2 0.0000000000
+ 3 0.9840889480
+ 4 -0.0023817618
+ 5 -0.0000000000
+ 6 -0.0000000000
+ 7 -0.0000000000
+ 8 -0.9840889480
+ 9 0.0023817618
+ 10 -0.0000000000
+ Sym= A
+ Ene= 2.03810510
+ Spin= Alpha
+ Occup= 0.00000000
+ 1 0.0000000000
+ 2 -0.0000000000
+ 3 0.0023817618
+ 4 0.9840889480
+ 5 0.0000000000
+ 6 0.0000000000
+ 7 0.0000000000
+ 8 -0.0023817618
+ 9 -0.9840889480
+ 10 -0.0000000000
+ Sym= A
+ Ene= 3.56227542
+ Spin= Alpha
+ Occup= 0.00000000
+ 1 2.6057424888
+ 2 0.0652414819
+ 3 -0.0000000000
+ 4 0.0000000000
+ 5 -2.0046334947
+ 6 -2.6057424888
+ 7 -0.0652414819
+ 8 -0.0000000000
+ 9 -0.0000000000
+ 10 -2.0046334947
+
diff --git a/examples/h2/ref/input.dat b/examples/h2/ref/input.dat
new file mode 100644
index 0000000..47c4c61
--- /dev/null
+++ b/examples/h2/ref/input.dat
@@ -0,0 +1,13 @@
+molecule{
+ 0 1
+ H 0 0 0.3740
+ H 0 0 -0.3740
+ symmetry c1
+}
+
+set basis cc-pvdz
+set ccenergy print 3
+set scf print 1
+set scf_type direct
+EMP4 = energy('mp4')
+
diff --git a/examples/h2/ref/output.dat b/examples/h2/ref/output.dat
new file mode 100644
index 0000000..aa3c4e8
--- /dev/null
+++ b/examples/h2/ref/output.dat
@@ -0,0 +1,461 @@
+
+ -----------------------------------------------------------------------
+ Psi4: An Open-Source Ab Initio Electronic Structure Package
+ Psi4 1.3.2 release
+
+ Git: Rev {HEAD} ecbda83
+
+
+ R. M. Parrish, L. A. Burns, D. G. A. Smith, A. C. Simmonett,
+ A. E. DePrince III, E. G. Hohenstein, U. Bozkaya, A. Yu. Sokolov,
+ R. Di Remigio, R. M. Richard, J. F. Gonthier, A. M. James,
+ H. R. McAlexander, A. Kumar, M. Saitow, X. Wang, B. P. Pritchard,
+ P. Verma, H. F. Schaefer III, K. Patkowski, R. A. King, E. F. Valeev,
+ F. A. Evangelista, J. M. Turney, T. D. Crawford, and C. D. Sherrill,
+ J. Chem. Theory Comput. 13(7) pp 3185--3197 (2017).
+ (doi: 10.1021/acs.jctc.7b00174)
+
+
+ Additional Contributions by
+ P. Kraus, H. Kruse, M. H. Lechner, M. C. Schieber, R. A. Shaw,
+ A. Alenaizan, R. Galvelis, Z. L. Glick, S. Lehtola, and J. P. Misiewicz
+
+ -----------------------------------------------------------------------
+
+
+ Psi4 started on: Wednesday, 19 May 2021 07:37PM
+
+ Process ID: 938345
+ Host: lub-srv02.chem.uzh.ch
+ PSIDATADIR: /home/ruhan/softwares/conda/miniconda3/envs/ml/share/psi4
+ Memory: 500.0 MiB
+ Threads: 8
+
+ ==> Input File <==
+
+--------------------------------------------------------------------------
+molecule{
+ 0 1
+ H 0 0 0.3740
+ H 0 0 -0.3740
+ symmetry c1
+}
+
+set basis cc-pvdz
+set ccenergy print 3
+set scf print 1
+set scf_type direct
+EMP4 = energy('mp4')
+
+--------------------------------------------------------------------------
+
+ Memory set to 186.265 GiB by Python driver.
+
+*** tstart() called on lub-srv02.chem.uzh.ch
+*** at Wed May 19 19:37:12 2021
+
+ => Loading Basis Set <=
+
+ Name: CC-PVDZ
+ Role: ORBITAL
+ Keyword: BASIS
+ atoms 1-2 entry H line 22 file /home/ruhan/softwares/conda/miniconda3/envs/ml/share/psi4/basis/cc-pvdz.gbs
+
+
+ ---------------------------------------------------------
+ SCF
+ by Justin Turney, Rob Parrish, Andy Simmonett
+ and Daniel G. A. Smith
+ RHF Reference
+ 8 Threads, 190734 MiB Core
+ ---------------------------------------------------------
+
+ ==> Geometry <==
+
+ Molecular point group: c1
+ Full point group: D_inf_h
+
+ Geometry (in Angstrom), charge = 0, multiplicity = 1:
+
+ Center X Y Z Mass
+ ------------ ----------------- ----------------- ----------------- -----------------
+ H 0.000000000000 0.000000000000 0.374000000000 1.007825032230
+ H 0.000000000000 0.000000000000 -0.374000000000 1.007825032230
+
+ Running in c1 symmetry.
+
+ Rotational constants: A = ************ B = 59.79132 C = 59.79132 [cm^-1]
+ Rotational constants: A = ************ B = 1792498.73630 C = 1792498.73630 [MHz]
+ Nuclear repulsion = 0.707456163997326
+
+ Charge = 0
+ Multiplicity = 1
+ Electrons = 2
+ Nalpha = 1
+ Nbeta = 1
+
+ ==> Algorithm <==
+
+ SCF Algorithm Type is DIRECT.
+ DIIS enabled.
+ MOM disabled.
+ Fractional occupation disabled.
+ Guess Type is SAD.
+ Energy threshold = 1.00e-08
+ Density threshold = 1.00e-08
+ Integral threshold = 0.00e+00
+
+ ==> Primary Basis <==
+
+ Basis Set: CC-PVDZ
+ Blend: CC-PVDZ
+ Number of shells: 6
+ Number of basis function: 10
+ Number of Cartesian functions: 10
+ Spherical Harmonics?: true
+ Max angular momentum: 1
+
+ => Loading Basis Set <=
+
+ Name: (CC-PVDZ AUX)
+ Role: JKFIT
+ Keyword: DF_BASIS_SCF
+ atoms 1-2 entry H line 51 file /home/ruhan/softwares/conda/miniconda3/envs/ml/share/psi4/basis/cc-pvdz-jkfit.gbs
+
+ Starting with a DF guess...
+
+ ==> Pre-Iterations <==
+
+ -------------------------------------------------------
+ Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
+ -------------------------------------------------------
+ A 10 10 0 0 0 0
+ -------------------------------------------------------
+ Total 10 10 1 1 1 0
+ -------------------------------------------------------
+
+ ==> Integral Setup <==
+
+ DFHelper Memory: AOs need 0.000 GiB; user supplied 139.698 GiB. Using in-core AOs.
+
+ ==> MemDFJK: Density-Fitted J/K Matrices <==
+
+ J tasked: Yes
+ K tasked: Yes
+ wK tasked: No
+ OpenMP threads: 8
+ Memory [MiB]: 143051
+ Algorithm: Core
+ Schwarz Cutoff: 1E-12
+ Mask sparsity (%): 0.0000
+ Fitting Condition: 1E-10
+
+ => Auxiliary Basis Set <=
+
+ Basis Set: (CC-PVDZ AUX)
+ Blend: CC-PVDZ-JKFIT
+ Number of shells: 18
+ Number of basis function: 46
+ Number of Cartesian functions: 50
+ Spherical Harmonics?: true
+ Max angular momentum: 2
+
+ Minimum eigenvalue in the overlap matrix is 4.5569317676E-02.
+ Using Symmetric Orthogonalization.
+
+ SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.
+
+ ==> Iterations <==
+
+ Total Energy Delta E RMS |[F,P]|
+
+ @DF-RHF iter SAD: -0.85055657267913 -8.50557e-01 0.00000e+00
+ @DF-RHF iter 1: -1.12612126096218 -2.75565e-01 4.82674e-03 DIIS
+ @DF-RHF iter 2: -1.12866132241960 -2.54006e-03 8.69615e-04 DIIS
+ @DF-RHF iter 3: -1.12874695196449 -8.56295e-05 3.67096e-05 DIIS
+ @DF-RHF iter 4: -1.12874702600763 -7.40431e-08 6.99345e-07 DIIS
+ @DF-RHF iter 5: -1.12874702606279 -5.51583e-11 1.29813e-09 DIIS
+
+ DF guess converged.
+
+ ==> DirectJK: Integral-Direct J/K Matrices <==
+
+ J tasked: Yes
+ K tasked: Yes
+ wK tasked: No
+ Integrals threads: 8
+ Schwarz Cutoff: 1E-12
+
+ @RHF iter 6: -1.12874611446797 -1.12875e+00 2.05598e-07 DIIS
+ @RHF iter 7: -1.12874611447135 -3.38529e-12 3.03614e-08 DIIS
+ @RHF iter 8: -1.12874611447144 -8.94840e-14 1.35566e-09 DIIS
+ Energy and wave function converged.
+
+
+ ==> Post-Iterations <==
+
+ Orbital Energies [Eh]
+ ---------------------
+
+ Doubly Occupied:
+
+ 1A -0.590004
+
+ Virtual:
+
+ 2A 0.195901 3A 0.481243 4A 0.931612
+ 5A 1.292030 6A 1.292030 7A 1.949261
+ 8A 2.038083 9A 2.038083 10A 3.562246
+
+ Final Occupation by Irrep:
+ A
+ DOCC [ 1 ]
+
+ @RHF Final Energy: -1.12874611447144
+
+ => Energetics <=
+
+ Nuclear Repulsion Energy = 0.7074561639973262
+ One-Electron Energy = -2.4923958418255294
+ Two-Electron Energy = 0.6561935633567607
+ Total Energy = -1.1287461144714426
+
+Computation Completed
+
+
+Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0]
+
+Properties computed using the SCF density matrix
+
+ Nuclear Dipole Moment: [e a0]
+ X: 0.0000 Y: 0.0000 Z: 0.0000
+
+ Electronic Dipole Moment: [e a0]
+ X: -0.0000 Y: -0.0000 Z: 0.0000
+
+ Dipole Moment: [e a0]
+ X: -0.0000 Y: -0.0000 Z: 0.0000 Total: 0.0000
+
+ Dipole Moment: [D]
+ X: -0.0000 Y: -0.0000 Z: 0.0000 Total: 0.0000
+
+
+*** tstop() called on lub-srv02.chem.uzh.ch at Wed May 19 19:37:13 2021
+Module time:
+ user time = 5.72 seconds = 0.10 minutes
+ system time = 0.02 seconds = 0.00 minutes
+ total time = 1 seconds = 0.02 minutes
+Total time:
+ user time = 5.72 seconds = 0.10 minutes
+ system time = 0.02 seconds = 0.00 minutes
+ total time = 1 seconds = 0.02 minutes
+ MINTS: Wrapper to libmints.
+ by Justin Turney
+
+ Calculation information:
+ Number of threads: 8
+ Number of atoms: 2
+ Number of AO shells: 6
+ Number of SO shells: 6
+ Number of primitives: 10
+ Number of atomic orbitals: 10
+ Number of basis functions: 10
+
+ Number of irreps: 1
+ Integral cutoff 1.00e-12
+ Number of functions per irrep: [ 10 ]
+
+ OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals
+ stored in file 35.
+
+ Computing two-electron integrals...done
+ Computed 512 non-zero two-electron integrals.
+ Stored in file 33.
+
+
+*** tstart() called on lub-srv02.chem.uzh.ch
+*** at Wed May 19 19:37:14 2021
+
+ ==> Transform all two-electron integrals <==
+
+ Presorting SO-basis two-electron integrals.
+ Sorting File: SO Ints (nn|nn) nbuckets = 1
+ Transforming the one-electron integrals and constructing Fock matrices
+ Starting first half-transformation.
+ Sorting half-transformed integrals.
+ First half integral transformation complete.
+ Starting second half-transformation.
+ Two-electron integral transformation complete.
+
+*** tstop() called on lub-srv02.chem.uzh.ch at Wed May 19 19:37:14 2021
+Module time:
+ user time = 0.10 seconds = 0.00 minutes
+ system time = 0.00 seconds = 0.00 minutes
+ total time = 0 seconds = 0.00 minutes
+Total time:
+ user time = 7.71 seconds = 0.13 minutes
+ system time = 0.02 seconds = 0.00 minutes
+ total time = 2 seconds = 0.03 minutes
+
+*** tstart() called on lub-srv02.chem.uzh.ch
+*** at Wed May 19 19:37:14 2021
+
+
+ **********************************************************
+ * *
+ * CCSD Integral Sort *
+ * *
+ **********************************************************
+
+
+ CC integral sort will use 0.09 mb
+
+ Number of (ab|cd) temporary files: 2
+ Number of (ab|ci) temporary files: 3
+ Starting temporary file number: 270
+
+ Initial sort........done.
+
+ Sort (IJ|KL)........done.
+ Sort (IJ|KA) 1/2....done.
+ Sort (IJ|KA) 2/2....done.
+ Sort (IA|JB)........done.
+ Sort (IJ|AB)........done.
+ Sort (IA|BC) 1/3....done.
+ Sort (IA|BC) 2/3....done.
+ Sort (IA|BC) 3/3....done.
+ Sort (AB|CD) 1/2....done.
+ Sort (AB|CD) 2/2....done.
+
+
+*** tstop() called on lub-srv02.chem.uzh.ch at Wed May 19 19:37:15 2021
+Module time:
+ user time = 0.01 seconds = 0.00 minutes
+ system time = 0.03 seconds = 0.00 minutes
+ total time = 1 seconds = 0.02 minutes
+Total time:
+ user time = 7.72 seconds = 0.13 minutes
+ system time = 0.05 seconds = 0.00 minutes
+ total time = 3 seconds = 0.05 minutes
+
+*** tstart() called on lub-srv02.chem.uzh.ch
+*** at Wed May 19 19:37:15 2021
+
+
+
+ *****************************************************
+ * *
+ * MP4 *
+ * Eugene DePrince *
+ * *
+ *****************************************************
+
+
+
+ ==> Input parameters <==
+
+ Freeze core orbitals? no
+ Use frozen natural orbitals? no
+ r_convergence: 1.000e-07
+ e_convergence: 1.000e-06
+ Number of DIIS vectors: 8
+ Number of frozen core orbitals: 0
+ Number of active occupied orbitals: 1
+ Number of active virtual orbitals: 9
+ Number of frozen virtual orbitals: 0
+
+ ==> Memory <==
+
+ available memory = 190734.86 mb
+ minimum memory requirements for QCISD = 0.00 mb
+ memory requirements for QCISD(T) = 0.13 mb
+
+ ==> Define tiling <==
+
+ v(ab,cd) diagrams will be evaluated in 1 blocks.
+ v(ab,ci) diagrams will be evaluated in 1 blocks over ov2.
+ v(ab,ci) diagrams will be evaluated in 1 blocks over ov.
+
+ Allocate cpu memory ( 0.02 mb).....done.
+ Initialize cpu memory..................done.
+
+ ==> MP4(SDQ) <==
+
+ 1st-order doubles amplitudes...............done.
+ MP2 energy.................................done.
+ MP3 energy.................................done.
+ 2nd-order singles and doubles amplitudes...done.
+ MP4(SD)....................................done.
+ MP4(Q).....................................done.
+
+ OS MP2 correlation energy: -0.026443871885
+ SS MP2 correlation energy: 0.000000000000
+ MP2 correlation energy: -0.026443871885
+ * MP2 total energy: -1.155189986357
+
+ OS MP2.5 correlation energy: -0.025131064513
+ SS MP2.5 correlation energy: 0.000000000000
+ MP2.5 correlation energy: -0.029538376494
+ * MP2.5 total energy: -1.158284490966
+
+ OS MP3 correlation energy: -0.028225569122
+ SS MP3 correlation energy: 0.000000000000
+ MP3 correlation energy: -0.032632881103
+ * MP3 total energy: -1.161378995575
+
+ OS MP4(SDQ) correlation energy: -0.029797789052
+ SS MP4(SDQ) correlation energy: 0.000241731720
+ MP4(SDQ) correlation energy: -0.034205101033
+ * MP4(SDQ) total energy: -1.162951215505
+
+
+*** tstop() called on lub-srv02.chem.uzh.ch at Wed May 19 19:37:16 2021
+Module time:
+ user time = 0.03 seconds = 0.00 minutes
+ system time = 0.01 seconds = 0.00 minutes
+ total time = 1 seconds = 0.02 minutes
+Total time:
+ user time = 7.75 seconds = 0.13 minutes
+ system time = 0.06 seconds = 0.00 minutes
+ total time = 4 seconds = 0.07 minutes
+
+*** tstart() called on lub-srv02.chem.uzh.ch
+*** at Wed May 19 19:37:16 2021
+
+
+ *******************************************************
+ * *
+ * MP4(T) *
+ * *
+ *******************************************************
+
+ num_threads: 8
+ available memory: 190734.86 mb
+ memory requirements: 0.13 mb
+
+ Number of ijk combinations: 1
+
+ Computing (T) correction...
+
+ % complete total time
+
+ MP4(T) correlation energy: 0.000000000000
+
+ MP4(SDTQ) correlation energy: -0.034205101033
+ * MP4(SDTQ) total energy: -1.162951215505
+
+
+*** tstop() called on lub-srv02.chem.uzh.ch at Wed May 19 19:37:16 2021
+Module time:
+ user time = 0.09 seconds = 0.00 minutes
+ system time = 0.00 seconds = 0.00 minutes
+ total time = 0 seconds = 0.00 minutes
+Total time:
+ user time = 7.84 seconds = 0.13 minutes
+ system time = 0.06 seconds = 0.00 minutes
+ total time = 4 seconds = 0.07 minutes
+
+ Psi4 stopped on: Wednesday, 19 May 2021 07:37PM
+ Psi4 wall time for execution: 0:00:03.58
+
+*** Psi4 exiting successfully. Buy a developer a beer!
diff --git a/examples/h2/ref/timer.dat b/examples/h2/ref/timer.dat
new file mode 100644
index 0000000..3f63dc2
--- /dev/null
+++ b/examples/h2/ref/timer.dat
@@ -0,0 +1,420 @@
+
+Host: lub-srv02.chem.uzh.ch
+
+Timers On : Wed May 19 14:45:50 2021
+Timers Off: Wed May 19 14:45:53 2021
+
+Wall Time: 2.55 seconds
+
+ Time (seconds)
+Module User System Wall Calls
+Total PK formation time : 0.383u 0.017s 0.116w 1 calls
+HF: Form core H : 0.483u 0.000s 0.043w 1 calls
+HF: Form S/X : 0.000u 0.000s 0.000w 1 calls
+HF: Guess : 3.933u 0.000s 0.295w 1 calls
+SAD Guess : 3.717u 0.000s 0.280w 1 calls
+HF: Form G : 0.000u 0.000s 0.000w 6 calls
+JK: D : 0.000u 0.000s 0.000w 6 calls
+JK: USO2AO : 0.000u 0.000s 0.000w 6 calls
+JK: JK : 0.000u 0.000s 0.000w 6 calls
+PK computes JK : 0.000u 0.000s 0.000w 6 calls
+JK: AO2USO : 0.000u 0.000s 0.000w 6 calls
+HF: Form F : 0.000u 0.000s 0.000w 6 calls
+HF: Form D : 0.000u 0.000s 0.000w 6 calls
+HF: DIIS : 0.033u 0.000s 0.004w 5 calls
+DIISManager::add_entry : 0.000u 0.000s 0.000w 5 calls
+DIISManager::extrapolate : 0.000u 0.000s 0.000w 5 calls
+bMatrix setup : 0.000u 0.000s 0.000w 5 calls
+bMatrix pseudoinverse : 0.000u 0.000s 0.000w 5 calls
+New vector : 0.000u 0.000s 0.000w 5 calls
+HF: Form C : 0.000u 0.000s 0.000w 5 calls
+FNOCC: Initializing Integrals : 0.000u 0.000s 0.000w 1 calls
+FNOCC: Two Elec Int Trans. : 0.200u 0.017s 0.200w 1 calls
+
+--------------------------------------------------------------------------------------
+Total PK formation time : 0.383u 0.017s 0.116w 1 calls
+HF: Form core H : 0.483u 0.000s 0.043w 1 calls
+HF: Form S/X : 0.000u 0.000s 0.000w 1 calls
+HF: Guess : 3.933u 0.000s 0.295w 1 calls
+| SAD Guess : 3.717u 0.000s 0.280w 1 calls
+HF: Form G : 0.000u 0.000s 0.000w 6 calls
+| JK: D : 0.000u 0.000s 0.000w 6 calls
+| JK: USO2AO : 0.000u 0.000s 0.000w 6 calls
+| JK: JK : 0.000u 0.000s 0.000w 6 calls
+| | PK computes JK : 0.000u 0.000s 0.000w 6 calls
+| JK: AO2USO : 0.000u 0.000s 0.000w 6 calls
+HF: Form F : 0.000u 0.000s 0.000w 6 calls
+HF: Form D : 0.000u 0.000s 0.000w 6 calls
+HF: DIIS : 0.033u 0.000s 0.004w 5 calls
+| DIISManager::add_entry : 0.000u 0.000s 0.000w 5 calls
+| DIISManager::extrapolate : 0.000u 0.000s 0.000w 5 calls
+| | bMatrix setup : 0.000u 0.000s 0.000w 5 calls
+| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 5 calls
+| | New vector : 0.000u 0.000s 0.000w 5 calls
+HF: Form C : 0.000u 0.000s 0.000w 5 calls
+FNOCC: Initializing Integrals : 0.000u 0.000s 0.000w 1 calls
+FNOCC: Two Elec Int Trans. : 0.200u 0.017s 0.200w 1 calls
+
+**************************************************************************************
+
+Host: lub-srv02.chem.uzh.ch
+
+Timers On : Wed May 19 14:46:18 2021
+Timers Off: Wed May 19 14:46:20 2021
+
+Wall Time: 2.04 seconds
+
+ Time (seconds)
+Module User System Wall Calls
+Total PK formation time : 0.517u 0.000s 0.073w 1 calls
+HF: Form core H : 0.500u 0.000s 0.044w 1 calls
+HF: Form S/X : 0.000u 0.000s 0.000w 1 calls
+HF: Guess : 4.100u 0.000s 0.307w 1 calls
+SAD Guess : 3.900u 0.000s 0.291w 1 calls
+HF: Form G : 0.000u 0.000s 0.001w 6 calls
+JK: D : 0.000u 0.000s 0.000w 6 calls
+JK: USO2AO : 0.000u 0.000s 0.000w 6 calls
+JK: JK : 0.000u 0.000s 0.000w 6 calls
+PK computes JK : 0.000u 0.000s 0.000w 6 calls
+JK: AO2USO : 0.000u 0.000s 0.000w 6 calls
+HF: Form F : 0.000u 0.000s 0.000w 6 calls
+HF: Form D : 0.000u 0.000s 0.000w 6 calls
+HF: DIIS : 0.050u 0.000s 0.005w 5 calls
+DIISManager::add_entry : 0.000u 0.000s 0.001w 5 calls
+DIISManager::extrapolate : 0.000u 0.000s 0.001w 5 calls
+bMatrix setup : 0.000u 0.000s 0.000w 5 calls
+bMatrix pseudoinverse : 0.000u 0.000s 0.000w 5 calls
+New vector : 0.000u 0.000s 0.000w 5 calls
+HF: Form C : 0.000u 0.000s 0.000w 5 calls
+FNOCC: Initializing Integrals : 0.000u 0.000s 0.000w 1 calls
+FNOCC: Two Elec Int Trans. : 0.200u 0.017s 0.206w 1 calls
+
+--------------------------------------------------------------------------------------
+Total PK formation time : 0.517u 0.000s 0.073w 1 calls
+HF: Form core H : 0.500u 0.000s 0.044w 1 calls
+HF: Form S/X : 0.000u 0.000s 0.000w 1 calls
+HF: Guess : 4.100u 0.000s 0.307w 1 calls
+| SAD Guess : 3.900u 0.000s 0.291w 1 calls
+HF: Form G : 0.000u 0.000s 0.001w 6 calls
+| JK: D : 0.000u 0.000s 0.000w 6 calls
+| JK: USO2AO : 0.000u 0.000s 0.000w 6 calls
+| JK: JK : 0.000u 0.000s 0.000w 6 calls
+| | PK computes JK : 0.000u 0.000s 0.000w 6 calls
+| JK: AO2USO : 0.000u 0.000s 0.000w 6 calls
+HF: Form F : 0.000u 0.000s 0.000w 6 calls
+HF: Form D : 0.000u 0.000s 0.000w 6 calls
+HF: DIIS : 0.050u 0.000s 0.005w 5 calls
+| DIISManager::add_entry : 0.000u 0.000s 0.001w 5 calls
+| DIISManager::extrapolate : 0.000u 0.000s 0.001w 5 calls
+| | bMatrix setup : 0.000u 0.000s 0.000w 5 calls
+| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 5 calls
+| | New vector : 0.000u 0.000s 0.000w 5 calls
+HF: Form C : 0.000u 0.000s 0.000w 5 calls
+FNOCC: Initializing Integrals : 0.000u 0.000s 0.000w 1 calls
+FNOCC: Two Elec Int Trans. : 0.200u 0.017s 0.206w 1 calls
+
+**************************************************************************************
+
+Host: lub-srv02.chem.uzh.ch
+
+Timers On : Wed May 19 14:48:21 2021
+Timers Off: Wed May 19 14:48:24 2021
+
+Wall Time: 2.84 seconds
+
+ Time (seconds)
+Module User System Wall Calls
+Total PK formation time : 0.500u 0.017s 0.068w 1 calls
+HF: Form core H : 0.550u 0.000s 0.049w 1 calls
+HF: Form S/X : 0.000u 0.000s 0.000w 1 calls
+HF: Guess : 3.517u 0.000s 0.262w 1 calls
+SAD Guess : 3.300u 0.000s 0.247w 1 calls
+HF: Form G : 0.000u 0.000s 0.000w 6 calls
+JK: D : 0.000u 0.000s 0.000w 6 calls
+JK: USO2AO : 0.000u 0.000s 0.000w 6 calls
+JK: JK : 0.000u 0.000s 0.000w 6 calls
+PK computes JK : 0.000u 0.000s 0.000w 6 calls
+JK: AO2USO : 0.000u 0.000s 0.000w 6 calls
+HF: Form F : 0.000u 0.000s 0.000w 6 calls
+HF: Form D : 0.000u 0.000s 0.000w 6 calls
+HF: DIIS : 0.100u 0.000s 0.003w 5 calls
+DIISManager::add_entry : 0.050u 0.000s 0.000w 5 calls
+DIISManager::extrapolate : 0.000u 0.000s 0.000w 5 calls
+bMatrix setup : 0.000u 0.000s 0.000w 5 calls
+bMatrix pseudoinverse : 0.000u 0.000s 0.000w 5 calls
+New vector : 0.000u 0.000s 0.000w 5 calls
+HF: Form C : 0.000u 0.000s 0.000w 5 calls
+trans_ints : 2.650u 0.000s 0.492w 1 calls
+Trans (OO|OO) : 2.150u 0.000s 0.184w 1 calls
+Trans (OO|OV) : 0.183u 0.000s 0.033w 1 calls
+Trans (OO|VV) : 0.017u 0.000s 0.033w 1 calls
+Trans (OV|OV) : 0.000u 0.000s 0.083w 1 calls
+Trans (OV|VV) : 0.000u 0.000s 0.033w 1 calls
+Trans (VV|VV) : 0.000u 0.000s 0.084w 1 calls
+Sort chem -> phys : 0.000u 0.000s 0.000w 1 calls
+Sort (OO|OO) -> <OO|OO> : 0.000u 0.000s 0.000w 1 calls
+Sort (OO|OV) -> <OO|OV> : 0.000u 0.000s 0.000w 1 calls
+Sort (OV|OV) -> <OO|VV> : 0.000u 0.000s 0.000w 1 calls
+Sort (OO|VV) -> <OV|OV> : 0.000u 0.000s 0.000w 1 calls
+Sort (OV|VV) -> <OV|VV> : 0.000u 0.000s 0.000w 1 calls
+Sort (VV|VV) -> <VV|VV> : 0.000u 0.000s 0.000w 1 calls
+Trans OEI : 0.000u 0.000s 0.000w 1 calls
+Build Denominators : 0.000u 0.000s 0.000w 1 calls
+T2(1) : 0.617u 0.000s 0.050w 1 calls
+MP2 Energy : 0.367u 0.000s 0.033w 1 calls
+T2(2) : 0.750u 0.000s 0.063w 1 calls
+MP3 Energy : 0.300u 0.000s 0.033w 1 calls
+
+--------------------------------------------------------------------------------------
+Total PK formation time : 0.500u 0.017s 0.068w 1 calls
+HF: Form core H : 0.550u 0.000s 0.049w 1 calls
+HF: Form S/X : 0.000u 0.000s 0.000w 1 calls
+HF: Guess : 3.517u 0.000s 0.262w 1 calls
+| SAD Guess : 3.300u 0.000s 0.247w 1 calls
+HF: Form G : 0.000u 0.000s 0.000w 6 calls
+| JK: D : 0.000u 0.000s 0.000w 6 calls
+| JK: USO2AO : 0.000u 0.000s 0.000w 6 calls
+| JK: JK : 0.000u 0.000s 0.000w 6 calls
+| | PK computes JK : 0.000u 0.000s 0.000w 6 calls
+| JK: AO2USO : 0.000u 0.000s 0.000w 6 calls
+HF: Form F : 0.000u 0.000s 0.000w 6 calls
+HF: Form D : 0.000u 0.000s 0.000w 6 calls
+HF: DIIS : 0.100u 0.000s 0.003w 5 calls
+| DIISManager::add_entry : 0.050u 0.000s 0.000w 5 calls
+| DIISManager::extrapolate : 0.000u 0.000s 0.000w 5 calls
+| | bMatrix setup : 0.000u 0.000s 0.000w 5 calls
+| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 5 calls
+| | New vector : 0.000u 0.000s 0.000w 5 calls
+HF: Form C : 0.000u 0.000s 0.000w 5 calls
+trans_ints : 2.650u 0.000s 0.492w 1 calls
+| Trans (OO|OO) : 2.150u 0.000s 0.184w 1 calls
+| Trans (OO|OV) : 0.183u 0.000s 0.033w 1 calls
+| Trans (OO|VV) : 0.017u 0.000s 0.033w 1 calls
+| Trans (OV|OV) : 0.000u 0.000s 0.083w 1 calls
+| Trans (OV|VV) : 0.000u 0.000s 0.033w 1 calls
+| Trans (VV|VV) : 0.000u 0.000s 0.084w 1 calls
+| Sort chem -> phys : 0.000u 0.000s 0.000w 1 calls
+| | Sort (OO|OO) -> <OO|OO> : 0.000u 0.000s 0.000w 1 calls
+| | Sort (OO|OV) -> <OO|OV> : 0.000u 0.000s 0.000w 1 calls
+| | Sort (OV|OV) -> <OO|VV> : 0.000u 0.000s 0.000w 1 calls
+| | Sort (OO|VV) -> <OV|OV> : 0.000u 0.000s 0.000w 1 calls
+| | Sort (OV|VV) -> <OV|VV> : 0.000u 0.000s 0.000w 1 calls
+| | Sort (VV|VV) -> <VV|VV> : 0.000u 0.000s 0.000w 1 calls
+| Trans OEI : 0.000u 0.000s 0.000w 1 calls
+| Build Denominators : 0.000u 0.000s 0.000w 1 calls
+T2(1) : 0.617u 0.000s 0.050w 1 calls
+MP2 Energy : 0.367u 0.000s 0.033w 1 calls
+T2(2) : 0.750u 0.000s 0.063w 1 calls
+MP3 Energy : 0.300u 0.000s 0.033w 1 calls
+
+**************************************************************************************
+
+Host: lub-srv02.chem.uzh.ch
+
+Timers On : Wed May 19 14:50:58 2021
+Timers Off: Wed May 19 14:51:03 2021
+
+Wall Time: 5.13 seconds
+
+ Time (seconds)
+Module User System Wall Calls
+Total PK formation time : 0.500u 0.000s 0.076w 1 calls
+HF: Form core H : 0.600u 0.017s 0.052w 1 calls
+HF: Form S/X : 0.000u 0.000s 0.001w 1 calls
+HF: Guess : 4.083u 0.017s 0.309w 1 calls
+SAD Guess : 3.767u 0.017s 0.287w 1 calls
+HF: Form G : 0.050u 0.000s 0.001w 9 calls
+JK: D : 0.000u 0.000s 0.000w 9 calls
+JK: USO2AO : 0.000u 0.000s 0.000w 9 calls
+JK: JK : 0.050u 0.000s 0.001w 9 calls
+PK computes JK : 0.050u 0.000s 0.001w 9 calls
+JK: AO2USO : 0.000u 0.000s 0.000w 9 calls
+HF: Form F : 0.000u 0.000s 0.000w 9 calls
+HF: Form D : 0.000u 0.000s 0.000w 9 calls
+HF: DIIS : 0.100u 0.017s 0.006w 8 calls
+DIISManager::add_entry : 0.050u 0.000s 0.001w 8 calls
+DIISManager::extrapolate : 0.000u 0.000s 0.001w 8 calls
+bMatrix setup : 0.000u 0.000s 0.000w 8 calls
+bMatrix pseudoinverse : 0.000u 0.000s 0.000w 8 calls
+New vector : 0.000u 0.000s 0.000w 8 calls
+HF: Form C : 0.000u 0.000s 0.001w 8 calls
+FNOCC: Initializing Integrals : 0.000u 0.000s 0.000w 1 calls
+FNOCC: Two Elec Int Trans. : 0.133u 0.050s 0.197w 1 calls
+FNOCC: CC energy : 13.083u 0.117s 2.784w 1 calls
+FNOCC: triples : 0.717u 0.000s 0.145w 1 calls
+
+--------------------------------------------------------------------------------------
+Total PK formation time : 0.500u 0.000s 0.076w 1 calls
+HF: Form core H : 0.600u 0.017s 0.052w 1 calls
+HF: Form S/X : 0.000u 0.000s 0.001w 1 calls
+HF: Guess : 4.083u 0.017s 0.309w 1 calls
+| SAD Guess : 3.767u 0.017s 0.287w 1 calls
+HF: Form G : 0.050u 0.000s 0.001w 9 calls
+| JK: D : 0.000u 0.000s 0.000w 9 calls
+| JK: USO2AO : 0.000u 0.000s 0.000w 9 calls
+| JK: JK : 0.050u 0.000s 0.001w 9 calls
+| | PK computes JK : 0.050u 0.000s 0.001w 9 calls
+| JK: AO2USO : 0.000u 0.000s 0.000w 9 calls
+HF: Form F : 0.000u 0.000s 0.000w 9 calls
+HF: Form D : 0.000u 0.000s 0.000w 9 calls
+HF: DIIS : 0.100u 0.017s 0.006w 8 calls
+| DIISManager::add_entry : 0.050u 0.000s 0.001w 8 calls
+| DIISManager::extrapolate : 0.000u 0.000s 0.001w 8 calls
+| | bMatrix setup : 0.000u 0.000s 0.000w 8 calls
+| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 8 calls
+| | New vector : 0.000u 0.000s 0.000w 8 calls
+HF: Form C : 0.000u 0.000s 0.001w 8 calls
+FNOCC: Initializing Integrals : 0.000u 0.000s 0.000w 1 calls
+FNOCC: Two Elec Int Trans. : 0.133u 0.050s 0.197w 1 calls
+FNOCC: CC energy : 13.083u 0.117s 2.784w 1 calls
+| FNOCC: triples : 0.717u 0.000s 0.145w 1 calls
+
+**************************************************************************************
+
+Host: lub-srv02.chem.uzh.ch
+
+Timers On : Wed May 19 17:19:26 2021
+Timers Off: Wed May 19 17:19:31 2021
+
+Wall Time: 5.61 seconds
+
+ Time (seconds)
+Module User System Wall Calls
+DFH: sparsity prep : 0.033u 0.000s 0.017w 1 calls
+DFH: initialize() : 0.900u 0.017s 0.115w 1 calls
+DFH: AO Construction : 0.000u 0.000s 0.001w 1 calls
+DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls
+HF: Form core H : 0.467u 0.000s 0.041w 1 calls
+HF: Form S/X : 0.000u 0.000s 0.000w 1 calls
+HF: Guess : 4.000u 0.000s 0.298w 1 calls
+SAD Guess : 3.783u 0.000s 0.282w 1 calls
+HF: Form G : 2.950u 0.000s 0.220w 13 calls
+JK: D : 0.000u 0.000s 0.000w 13 calls
+JK: USO2AO : 0.000u 0.000s 0.000w 13 calls
+JK: JK : 2.950u 0.000s 0.219w 13 calls
+DFH: compute_JK() : 0.050u 0.000s 0.001w 9 calls
+DFH: Grabbing AOs : 0.000u 0.000s 0.000w 9 calls
+DFH: compute_J : 0.000u 0.000s 0.000w 9 calls
+DFH: compute_K : 0.033u 0.000s 0.000w 9 calls
+JK: AO2USO : 0.000u 0.000s 0.000w 13 calls
+HF: Form F : 0.000u 0.000s 0.000w 13 calls
+HF: Form D : 0.000u 0.000s 0.000w 13 calls
+HF: DIIS : 0.150u 0.000s 0.009w 12 calls
+DIISManager::add_entry : 0.000u 0.000s 0.000w 12 calls
+DIISManager::extrapolate : 0.000u 0.000s 0.001w 12 calls
+bMatrix setup : 0.000u 0.000s 0.000w 12 calls
+bMatrix pseudoinverse : 0.000u 0.000s 0.001w 12 calls
+New vector : 0.000u 0.000s 0.000w 12 calls
+HF: Form C : 0.000u 0.000s 0.001w 12 calls
+FNOCC: Initializing Integrals : 0.000u 0.000s 0.000w 1 calls
+FNOCC: Two Elec Int Trans. : 0.150u 0.033s 0.196w 1 calls
+FNOCC: CC energy : 12.667u 0.117s 2.778w 1 calls
+FNOCC: triples : 0.950u 0.017s 0.261w 1 calls
+
+--------------------------------------------------------------------------------------
+DFH: sparsity prep : 0.033u 0.000s 0.017w 1 calls
+DFH: initialize() : 0.900u 0.017s 0.115w 1 calls
+| DFH: AO Construction : 0.000u 0.000s 0.001w 1 calls
+| DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls
+HF: Form core H : 0.467u 0.000s 0.041w 1 calls
+HF: Form S/X : 0.000u 0.000s 0.000w 1 calls
+HF: Guess : 4.000u 0.000s 0.298w 1 calls
+| SAD Guess : 3.783u 0.000s 0.282w 1 calls
+HF: Form G : 2.950u 0.000s 0.220w 13 calls
+| JK: D : 0.000u 0.000s 0.000w 13 calls
+| JK: USO2AO : 0.000u 0.000s 0.000w 13 calls
+| JK: JK : 2.950u 0.000s 0.219w 13 calls
+| | DFH: compute_JK() : 0.050u 0.000s 0.001w 9 calls
+| | | DFH: Grabbing AOs : 0.000u 0.000s 0.000w 9 calls
+| | | DFH: compute_J : 0.000u 0.000s 0.000w 9 calls
+| | | DFH: compute_K : 0.033u 0.000s 0.000w 9 calls
+| JK: AO2USO : 0.000u 0.000s 0.000w 13 calls
+HF: Form F : 0.000u 0.000s 0.000w 13 calls
+HF: Form D : 0.000u 0.000s 0.000w 13 calls
+HF: DIIS : 0.150u 0.000s 0.009w 12 calls
+| DIISManager::add_entry : 0.000u 0.000s 0.000w 12 calls
+| DIISManager::extrapolate : 0.000u 0.000s 0.001w 12 calls
+| | bMatrix setup : 0.000u 0.000s 0.000w 12 calls
+| | bMatrix pseudoinverse : 0.000u 0.000s 0.001w 12 calls
+| | New vector : 0.000u 0.000s 0.000w 12 calls
+HF: Form C : 0.000u 0.000s 0.001w 12 calls
+FNOCC: Initializing Integrals : 0.000u 0.000s 0.000w 1 calls
+FNOCC: Two Elec Int Trans. : 0.150u 0.033s 0.196w 1 calls
+FNOCC: CC energy : 12.667u 0.117s 2.778w 1 calls
+| FNOCC: triples : 0.950u 0.017s 0.261w 1 calls
+
+**************************************************************************************
+
+Host: lub-srv02.chem.uzh.ch
+
+Timers On : Wed May 19 19:37:12 2021
+Timers Off: Wed May 19 19:37:16 2021
+
+Wall Time: 4.28 seconds
+
+ Time (seconds)
+Module User System Wall Calls
+DFH: sparsity prep : 0.033u 0.000s 0.017w 1 calls
+DFH: initialize() : 0.817u 0.000s 0.092w 1 calls
+DFH: AO Construction : 0.000u 0.000s 0.000w 1 calls
+DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls
+HF: Form core H : 0.517u 0.000s 0.042w 1 calls
+HF: Form S/X : 0.000u 0.000s 0.001w 1 calls
+HF: Guess : 2.083u 0.000s 0.158w 1 calls
+SAD Guess : 1.867u 0.000s 0.141w 1 calls
+HF: Form G : 2.017u 0.000s 0.153w 9 calls
+JK: D : 0.000u 0.000s 0.000w 9 calls
+JK: USO2AO : 0.000u 0.000s 0.000w 9 calls
+JK: JK : 2.017u 0.000s 0.153w 9 calls
+DFH: compute_JK() : 0.050u 0.000s 0.001w 6 calls
+DFH: Grabbing AOs : 0.000u 0.000s 0.000w 6 calls
+DFH: compute_J : 0.000u 0.000s 0.000w 6 calls
+DFH: compute_K : 0.000u 0.000s 0.000w 6 calls
+JK: AO2USO : 0.000u 0.000s 0.000w 9 calls
+HF: Form F : 0.000u 0.000s 0.001w 9 calls
+HF: Form D : 0.000u 0.000s 0.000w 9 calls
+HF: DIIS : 0.100u 0.000s 0.004w 8 calls
+DIISManager::add_entry : 0.000u 0.000s 0.000w 8 calls
+DIISManager::extrapolate : 0.000u 0.000s 0.001w 8 calls
+bMatrix setup : 0.000u 0.000s 0.000w 8 calls
+bMatrix pseudoinverse : 0.000u 0.000s 0.000w 8 calls
+New vector : 0.000u 0.000s 0.000w 8 calls
+HF: Form C : 0.000u 0.000s 0.000w 8 calls
+FNOCC: Initializing Integrals : 0.000u 0.000s 0.000w 1 calls
+FNOCC: Two Elec Int Trans. : 0.167u 0.000s 0.200w 1 calls
+FNOCC: CC energy : 0.217u 0.067s 1.983w 1 calls
+FNOCC: triples : 0.150u 0.000s 0.066w 1 calls
+
+--------------------------------------------------------------------------------------
+DFH: sparsity prep : 0.033u 0.000s 0.017w 1 calls
+DFH: initialize() : 0.817u 0.000s 0.092w 1 calls
+| DFH: AO Construction : 0.000u 0.000s 0.000w 1 calls
+| DFH: AO-Met. Contraction : 0.000u 0.000s 0.000w 1 calls
+HF: Form core H : 0.517u 0.000s 0.042w 1 calls
+HF: Form S/X : 0.000u 0.000s 0.001w 1 calls
+HF: Guess : 2.083u 0.000s 0.158w 1 calls
+| SAD Guess : 1.867u 0.000s 0.141w 1 calls
+HF: Form G : 2.017u 0.000s 0.153w 9 calls
+| JK: D : 0.000u 0.000s 0.000w 9 calls
+| JK: USO2AO : 0.000u 0.000s 0.000w 9 calls
+| JK: JK : 2.017u 0.000s 0.153w 9 calls
+| | DFH: compute_JK() : 0.050u 0.000s 0.001w 6 calls
+| | | DFH: Grabbing AOs : 0.000u 0.000s 0.000w 6 calls
+| | | DFH: compute_J : 0.000u 0.000s 0.000w 6 calls
+| | | DFH: compute_K : 0.000u 0.000s 0.000w 6 calls
+| JK: AO2USO : 0.000u 0.000s 0.000w 9 calls
+HF: Form F : 0.000u 0.000s 0.001w 9 calls
+HF: Form D : 0.000u 0.000s 0.000w 9 calls
+HF: DIIS : 0.100u 0.000s 0.004w 8 calls
+| DIISManager::add_entry : 0.000u 0.000s 0.000w 8 calls
+| DIISManager::extrapolate : 0.000u 0.000s 0.001w 8 calls
+| | bMatrix setup : 0.000u 0.000s 0.000w 8 calls
+| | bMatrix pseudoinverse : 0.000u 0.000s 0.000w 8 calls
+| | New vector : 0.000u 0.000s 0.000w 8 calls
+HF: Form C : 0.000u 0.000s 0.000w 8 calls
+FNOCC: Initializing Integrals : 0.000u 0.000s 0.000w 1 calls
+FNOCC: Two Elec Int Trans. : 0.167u 0.000s 0.200w 1 calls
+FNOCC: CC energy : 0.217u 0.067s 1.983w 1 calls
+| FNOCC: triples : 0.150u 0.000s 0.066w 1 calls
+
+**************************************************************************************
--
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