mirror of https://github.com/QMCPACK/qmcpack.git
81 lines
2.1 KiB
Python
Executable File
81 lines
2.1 KiB
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 ='''Li 0.0 0.0 0.0
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H 0.0 0.0 3.0139239778''',
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basis ={'H':'cc-pv5z','Li':gto.basis.parse('''
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#BASIS SET: (14s,7p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h]
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Li S
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29493.0000000 0.0000180 -0.0000030
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4417.1010000 0.0001410 -0.0000220
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1005.2230000 0.0007390 -0.0001150
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284.7009000 0.0031070 -0.0004870
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92.8654300 0.0111350 -0.0017460
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33.5117900 0.0346700 -0.0055200
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13.0418000 0.0921710 -0.0149280
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5.3575360 0.1995760 -0.0342060
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2.2793380 0.3288360 -0.0621550
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0.9939900 0.3459750 -0.0959020
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Li S
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0.4334710 1.0000000
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Li S
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0.0955660 1.0000000
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Li S
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0.0446570 1.0000000
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Li S
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0.0206330 1.0000000
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Li P
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11.2500000 0.0013120
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2.5000000 0.0099180
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0.6500000 0.0375420
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Li P
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0.2500000 1.0000000
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Li P
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0.1000000 1.0000000
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Li P
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0.0390000 1.0000000
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Li P
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0.0170000 1.0000000
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Li D
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0.5500000 1.0000000
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Li D
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0.2900000 1.0000000
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Li D
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0.1400000 1.0000000
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Li D
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0.0610000 1.0000000
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Li F
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0.3500000 1.0000000
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Li F
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0.2200000 1.0000000
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Li F
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0.1100000 1.0000000
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Li G
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0.3200000 1.0000000
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Li G
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0.1600000 1.0000000
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''')},
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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.ROHF(cell)
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mf.kernel()
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title='LiH'
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from PyscfToQmcpack import savetoqmcpack
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savetoqmcpack(cell,mf,title)
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