mirror of https://github.com/QMCPACK/qmcpack.git
39 lines
1.1 KiB
Python
Executable File
39 lines
1.1 KiB
Python
Executable File
#! /usr/bin/env python3
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import sys
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import os
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from pyscf.pbc import scf, gto, tools
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import numpy
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import time
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import h5py
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alat0 = 3.6
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nks = 1
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ngs = 12
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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-szv'
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cell.pseudo = 'gth-pade'
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cell.gs = [ngs]*3 # 10 grids on postive x direction, => 21^3 grids in total
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cell.verbose = 5
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cell.build()
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nk = numpy.array([nks,nks,nks])
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kpt = cell.make_kpts(nk)
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mf = scf.KRHF(cell,kpt)
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mf.chkfile = "scf.dump"
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ehf = mf.kernel()
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from qmctools import orthoAO
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hcore = mf.get_hcore(kpts=kpt) # obtain and store core hamiltonian
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fock = (hcore + mf.get_veff(kpts=kpt)) # store fock matrix (required with orthoAO)
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LINDEP = 1e-8
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X,nmo_per_kpt = orthoAO.getOrthoAORotation(cell,kpt,LINDEP) # store rotation to orthogonal PAO basis
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with h5py.File(mf.chkfile) 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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