From ca842be6a2b7b261a803f52eff19024b081086fa Mon Sep 17 00:00:00 2001
From: Ruocheng Han <ruocheng.han@chem.uzh.ch>
Date: Fri, 21 May 2021 12:47:18 +0000
Subject: [PATCH] Update README.md
---
README.md | 57 ++++++++++++++++++++++++++++++++++++++++++++++++++++---
1 file changed, 54 insertions(+), 3 deletions(-)
diff --git a/README.md b/README.md
index 946fbf3..a65a008 100644
--- a/README.md
+++ b/README.md
@@ -39,7 +39,7 @@ $ ./mlcorr_prep.sh ch4
# calculate MP2 MP3 MP4 energy density
$ cd ../eneden/
$ chmod +x eneden.sh
-$ ./eneden.sh ch4 # Here STDOUT will give the values of summing up of the energy density,
+$ ./eneden.sh ch4 # Here STDOUT will give the values of summing up of the energy density on each atom,
# which should equals to MPn correlation energy
# calculate reference value:
@@ -48,7 +48,8 @@ $ psi4 -n 8 -i input.dat -o output.dat # you can find reference MP2, MP3, and MP
# correlation energy in output.dat
```
-Results: contribution for each atom (Atomic Contribution)
+
+#### Results: contribution for each atom (Atomic Contribution)
```bash
PT2:
C: -0.0713488682277866
@@ -87,7 +88,8 @@ qd.sphere.lebedev_031() -> qd.sphere.lebedev_011()
# Others same with ch4_200_031
```
-Results: contribution for each atom (Atomic Contribution)
+
+#### Results: contribution for each atom (Atomic Contribution)
```bash
PT2:
C: -0.0731792208782222
@@ -112,6 +114,55 @@ MP4(SDTQ): -0.118437326291
~3.5 mH deviation is too large, so this setting is **not recommended**.
+### h2
+This is to calculate energy density on Hydrogen atom of H2@cc-pvdz with grid settings:
+Legendre quadrature (200 radial points) and Lebedev quadrature (noted as 031, 350 angular points).
+```shell
+# prepare wavefunction and FCIDUMP files, here we use Psi4 package
+# one can also use other packages, e.g. PySCF, OpenMolcas
+$ cd examples/h2/calcu/
+$ psi4 -n 8 -i input.dat -o output.dat
+
+# convert molden format of wavefunction and txt format of FCIDUMP (in Psi 4 is INPDUMP)
+# into .npy files
+# Note that external package is needed to convert molden to .wfn first, we use molden2aim
+# (https://github.com/zorkzou/Molden2AIM) for example.
+$ cd ../prep/
+$ chmod +x mlcorr_prep.sh
+$ ./mlcorr_prep.sh h2
+
+# calculate MP2 MP3 MP4 energy density
+$ cd ../eneden/
+$ chmod +x eneden.sh
+$ ./eneden.sh h2 # Here STDOUT will give the values of summing up of the energy density on each atom,
+ # which should equals to MPn correlation energy
+
+# calculate reference value:
+$ cd ../ref/
+$ psi4 -n 8 -i input.dat -o output.dat # you can find reference MP2, MP3, and MP4
+ # correlation energy in output.dat
+```
+
+#### Results: contribution for each atom (Atomic Contribution)
+```bash
+PT2:
+H: -0.0132622797812593
+PT3:
+H: -0.0031027482505314
+PT4:
+H: -0.0007878420821888
+
+Combine:
+MP2: -0.0265245595625186
+MP3: -0.0327300560635814
+MP4(SDTQ): -0.034305740227959
+
+Compare with reference correlation energy:
+MP2: -0.026443871885
+MP3: -0.032632881103
+MP4(SDTQ): -0.034205101033
+```
+~0.1 mH deviation.
--
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