1#! /usr/bin/env python3 2 3import numpy 4from pyscf.pbc import gto, scf 5from pyscf.pbc import tools as pbctools 6import h5py 7from pyscftools.integrals_from_chkfile import eri_to_h5 8from pyscftools.integrals_from_chkfile_kpfftdf import ( 9 eri_to_h5, getOrthoAORotation 10) 11 12 13alat0 = 3.6 14 15cell = gto.Cell() 16cell.a = numpy.eye(3)*alat0 17cell.atom = [('He',0,0,0)] 18cell.basis = 'gth-dzv' 19cell.pseudo = 'gth-pade' 20cell.mesh = [71]*3 21cell.verbose = 5 22cell.build() 23 24nk = [2,2,2] 25kpts = cell.make_kpts(nk) 26 27mf = scf.KRHF(cell,kpts=kpts) 28mf.chkfile = 'scf.dump' 29ehf = mf.kernel() 30 31hcore = mf.get_hcore() 32fock = (hcore + mf.get_veff()) 33X,nmo_per_kpt = getOrthoAORotation(cell,kpts,1e-8) 34with h5py.File(mf.chkfile) as fh5: 35 fh5['scf/hcore'] = hcore 36 fh5['scf/fock'] = fock 37 fh5['scf/orthoAORot'] = X 38 fh5['scf/nmo_per_kpt'] = nmo_per_kpt 39 40eri_to_h5("ham_chol_uc", "./scf.dump", orthoAO=True, gtol=1e-5) 41