mirror of https://github.com/QMCPACK/qmcpack.git
35 lines
846 B
Python
35 lines
846 B
Python
#! /usr/bin/env python3
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import numpy
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from functools import reduce
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from pyscf.pbc import gto, scf
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from pyscf.pbc import tools as pbctools
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alat0 = 3.6
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cell = gto.Cell()
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cell.a = (numpy.ones((3,3))-numpy.eye(3))*alat0/2.0
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cell.atom = (('C',0,0,0),('C',numpy.array([0.25,0.25,0.25])*alat0))
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cell.basis = 'gth-dzvp'
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cell.pseudo = 'gth-pade'
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cell.gs = [10]*3
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cell.verbose = 4
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cell.build()
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mf = scf.RHF(cell)
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mf.chkfile = 'scf.gamma.dump'
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ehf = mf.kernel()
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from pyscf import tools
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c = mf.mo_coeff
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h1e = reduce(numpy.dot, (c.T, mf.get_hcore(), c))
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eri = mf.with_df.ao2mo(c,compact=True)
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madelung = pbctools.pbc.madelung(cell, numpy.zeros(3))
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e0 = cell.energy_nuc() + madelung*cell.nelectron * -.5
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tools.fcidump.from_integrals('fcidump.gamma.dat', h1e, eri, c.shape[1],
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cell.nelectron, nuc = e0, ms=0, tol=1e-10)
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