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Commit 087f4438 authored by Ruocheng Han's avatar Ruocheng Han
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Update codes/prep/rho_Becke_grid.py

parent 299513f7
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......@@ -3,7 +3,6 @@ import os
import sys
import h5py
import itertools
import matplotlib.pyplot as plt
from mpl_toolkits.mplot3d import Axes3D
......@@ -113,12 +112,6 @@ def calcu_prt(grid, num_grid, quant, pos_c, typ_c, exp_c):
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))
......
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