mirror of https://github.com/QMCPACK/qmcpack.git
29 lines
428 B
Python
Executable File
29 lines
428 B
Python
Executable File
#! /usr/bin/env python3
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# Note import path which is different to molecule code
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#from pyscf.pbc import gto, scf, df, dft
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from pyscf import gto, scf, df, dft
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import numpy
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cell = gto.M(
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atom ='''O 0.0 0.0 0.0''',
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basis ='cc-pcvdz',
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unit ='A',
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spin=2,
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verbose = 5,
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cart=False,
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)
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mf = scf.UHF(cell)
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mf.kernel()
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title='O-UHF-Triplet'
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from PyscfToQmcpack import savetoqmcpack
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savetoqmcpack(cell,mf,title)
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