mirror of https://github.com/QMCPACK/qmcpack.git
34 lines
790 B
Python
Executable File
34 lines
790 B
Python
Executable File
#!/usr/bin/env python3
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import numpy
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import pyscf.pbc.gto as gto
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from pyscf.pbc import scf, dft
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import h5py
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import sys
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cell = gto.Cell()
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cell.verbose = 5
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alat0 = 3.6
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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-szv'
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cell.pseudo = 'gth-pade'
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cell.mesh = [25,25,25]
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cell.build()
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nk = [2,2,2]
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kpts = cell.make_kpts(nk)
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mf = scf.KRHF(cell, kpts=kpts)
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mf.chkfile = 'scf.chk'
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mf.kernel()
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from afqmctools.utils.linalg import get_ortho_ao
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hcore = mf.get_hcore()
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fock = (hcore + mf.get_veff())
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X, nmo_per_kpt = get_ortho_ao(cell,kpts,1e-14)
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with h5py.File(mf.chkfile, 'r+') as fh5:
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fh5['scf/hcore'] = hcore
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fh5['scf/fock'] = fock
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fh5['scf/orthoAORot'] = X
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fh5['scf/nmo_per_kpt'] = nmo_per_kpt
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