mirror of https://github.com/QMCPACK/qmcpack.git
67 lines
1.2 KiB
Python
Executable File
67 lines
1.2 KiB
Python
Executable File
#! /usr/bin/env python3
|
|
|
|
'''
|
|
Gamma point post-HF calculation needs only real integrals.
|
|
Methods implemented in finite-size system can be directly used here without
|
|
any modification.
|
|
'''
|
|
|
|
|
|
import numpy
|
|
from pyscf.pbc import gto, scf, dft
|
|
from pyscf import gto as Mgto
|
|
from pyscf.pbc import df
|
|
from pyscf.pbc import ao2mo
|
|
from pyscf.pbc import tools
|
|
from pyscf.pbc.tools.pbc import super_cell
|
|
|
|
|
|
nmp = [1, 1, 1]
|
|
|
|
cell = gto.Cell()
|
|
|
|
cell.a = '''
|
|
3.37316115 3.37316115 0.00000000
|
|
0.00000000 3.37316115 3.37316115
|
|
3.37316115 0.00000000 3.37316115'''
|
|
cell.atom = '''
|
|
C 0.00000000 0.00000000 0.00000000
|
|
C 1.686580575 1.686580575 1.686580575
|
|
'''
|
|
cell.basis='bfd-vtz'
|
|
cell.ecp = 'bfd'
|
|
|
|
|
|
cell.unit='B'
|
|
cell.drop_exponent=0.1
|
|
|
|
cell.ke_cutoff = 120
|
|
|
|
cell.verbose = 5
|
|
|
|
|
|
cell.build()
|
|
|
|
|
|
supcell = super_cell(cell, nmp)
|
|
mydf = df.FFTDF(supcell)
|
|
mydf.auxbasis = 'weigend'
|
|
kpts=[]
|
|
mf = dft.RKS(supcell)
|
|
mf.xc = 'lda'
|
|
|
|
mf.exxdiv = 'ewald'
|
|
mf.with_df = mydf
|
|
|
|
e_scf=mf.kernel()
|
|
assert mf.converged
|
|
|
|
ener = open('e_scf','w')
|
|
ener.write('%s\n' % (e_scf))
|
|
|
|
|
|
title="C_Diamond"
|
|
|
|
from PyscfToQmcpack import savetoqmcpack
|
|
savetoqmcpack(supcell,mf,title=title,kpts=kpts)
|