1#!/usr/bin/env python3 2 3import numpy 4import pyscf.pbc.gto as gto 5from pyscf.pbc import scf, dft 6import h5py 7import sys 8 9cell = gto.Cell() 10cell.verbose = 5 11alat0 = 3.6 12cell.a = (numpy.ones((3,3))-numpy.eye(3))*alat0 / 2.0 13cell.atom = (('C',0,0,0),('C',numpy.array([0.25,0.25,0.25])*alat0)) 14cell.basis = 'gth-szv' 15cell.pseudo = 'gth-pade' 16cell.mesh = [25,25,25] 17cell.build() 18nk = [2,2,2] 19kpts = cell.make_kpts(nk) 20 21mf = scf.KRHF(cell, kpts=kpts) 22mf.chkfile = 'scf.chk' 23mf.kernel() 24 25from afqmctools.utils.linalg import get_ortho_ao 26hcore = mf.get_hcore() 27fock = (hcore + mf.get_veff()) 28X, nmo_per_kpt = get_ortho_ao(cell,kpts,1e-14) 29with h5py.File(mf.chkfile, 'r+') as fh5: 30 fh5['scf/hcore'] = hcore 31 fh5['scf/fock'] = fock 32 fh5['scf/orthoAORot'] = X 33 fh5['scf/nmo_per_kpt'] = nmo_per_kpt 34