mirror of https://github.com/QMCPACK/qmcpack.git
46 lines
1.1 KiB
Python
Executable File
46 lines
1.1 KiB
Python
Executable File
#! /usr/bin/env python3
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import numpy
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import h5py
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from pyscf.pbc import gto, scf, dft, df
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from pyscf.pbc import df
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cell = gto.Cell()
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cell.a = '''
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3.37316115 3.37316115 0.00000000
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0.00000000 3.37316115 3.37316115
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3.37316115 0.00000000 3.37316115'''
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cell.atom = '''
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C 0.00000000 0.00000000 0.00000000
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C 1.686580575 1.686580575 1.686580575
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'''
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cell.basis = 'bfd-vdz'
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cell.ecp = 'bfd'
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cell.unit = 'B'
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cell.drop_exponent = 0.1
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cell.verbose = 5
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cell.charge = 0
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cell.spin = 0
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cell.build()
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sp_twist=[0.07761248, 0.07761248, -0.07761248]
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kmesh=[2,1,1]
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kpts=[[ 0.07761248, 0.07761248, -0.07761248],[ 0.54328733, 0.54328733, -0.54328733]]
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mf = scf.KRHF(cell,kpts)
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mf.exxdiv = 'ewald'
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mf.max_cycle = 200
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e_scf=mf.kernel()
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ener = open('e_scf','w')
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ener.write('%s\n' % (e_scf))
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print('e_scf',e_scf)
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ener.close()
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title="C_diamond-tiled-cplx"
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from PyscfToQmcpack import savetoqmcpack
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savetoqmcpack(cell,mf,title=title,kmesh=kmesh,kpts=kpts,sp_twist=sp_twist)
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