mirror of https://github.com/QMCPACK/qmcpack.git
61 lines
1.5 KiB
Python
Executable File
61 lines
1.5 KiB
Python
Executable File
#! /usr/bin/env python3
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'''
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Gamma point Hartree-Fock/DFT
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The 2-electron integrals are computed using Poisson solver with FFT by default.
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In most scenario, it should be used with pseudo potential.
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'''
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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, df, dft
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import numpy
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cell = gto.M(
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atom ='''
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Fe 0.0000013 -0.0000001 -0.0000001
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C 0.0000037 -0.0072194 2.3405884
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O -0.0000299 -0.0415619 3.4549199
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C 2.3029923 -0.0000137 -0.0000135
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O 3.4182461 -0.0000170 -0.0000168
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C -2.3029877 0.0000133 0.0000131
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O -3.4182415 0.0000167 0.0000165
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C -0.0000019 0.0072196 -2.3405883
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O 0.0000250 0.0415622 -3.4549197
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C -0.0000028 -2.3369861 0.0065791
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O 0.0000240 -3.4513475 0.0412328
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C 0.0000037 2.3369862 -0.0065788
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O -0.0000326 3.4513476 -0.0412324
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''',
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basis ='bfd-vtz',
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ecp='bfd',
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unit="angstrom",
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spin=4,
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verbose = 5,
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cart = False,
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charge = 2,
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)
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mf = dft.RKS(cell).density_fit()
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#mf = dft.RKS(cell)
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mf.xc = 'b3lyp'
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#mf.chkfile = 'FeCO6.chk'
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#dm = mf.from_chk('FeCO6.chk')
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mf.chkfile = 'FeCO6-spherical.chk'
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dm = mf.from_chk('FeCO6-spherical.chk')
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mf.kernel(dm)
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#mf.kernel()
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title='FeCO6'
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kpts=[]
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from PyscfToQmcpack import savetoqmcpack
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savetoqmcpack(cell,mf,title=title,kpts=kpts)
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