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