1#! /usr/bin/env python3 2import numpy 3import h5py 4from pyscf.pbc import gto, scf, dft, df 5from pyscf.pbc import df 6 7cell = gto.Cell() 8cell.a = ''' 9 3.37316115 3.37316115 0.00000000 10 0.00000000 3.37316115 3.37316115 11 3.37316115 0.00000000 3.37316115''' 12cell.atom = ''' 13 C 0.00000000 0.00000000 0.00000000 14 C 1.686580575 1.686580575 1.686580575 15 ''' 16cell.basis = 'bfd-vdz' 17cell.ecp = 'bfd' 18cell.unit = 'B' 19cell.drop_exponent = 0.1 20cell.verbose = 5 21cell.charge = 0 22cell.spin = 0 23cell.build() 24 25 26sp_twist=[0.333,0.333,0.333] 27twist = numpy.asarray([0.333,0.333,0.333]) / 1.0 28kmesh=[1,1,1] 29kpts = cell.make_kpts((1,1,1), with_gamma_point=False, wrap_around=True, scaled_center=twist) 30 31 32mf = scf.KRHF(cell,kpts) 33mf.exxdiv = 'ewald' 34mf.max_cycle = 200 35 36e_scf=mf.kernel() 37 38ener = open('e_scf','w') 39ener.write('%s\n' % (e_scf)) 40print('e_scf',e_scf) 41ener.close() 42 43title="C_diamond-twist-third" 44from PyscfToQmcpack import savetoqmcpack 45savetoqmcpack(cell,mf,title=title,kmesh=kmesh,kpts=kpts,sp_twist=kpts) 46