mirror of https://github.com/QMCPACK/qmcpack.git
30 lines
497 B
Python
Executable File
30 lines
497 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, mcscf
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import numpy
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cell = gto.M(
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atom ='''Li 0.0 0.0 0.0
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H 0.0 0.0 3.0139239778''',
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basis ='cc-pvdz',
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unit="bohr",
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spin=0,
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verbose = 5,
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cart=False,
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)
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mf = scf.RHF(cell).run()
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mycas = mcscf.CASCI(mf, 4, 2).run()
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title='LiH'
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from PyscfToQmcpack import savetoqmcpack
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savetoqmcpack(cell,mycas,title)
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