def write_cal_info(self):
shrink = choose_shrink(self.lattice_parameter)
shrink = str(shrink)
with open(self.input_path, 'a') as f:
f.write('SHRINK' + '\n')
f.write(shrink + ' ' + shrink + '\n')
f.write('TOLINTEG' + '\n')
f.write('10' + ' ' + '10' + ' ' + '10' + ' ' + '25' + ' ' + '75' +
'\n')
f.write('SETINF' + '\n')
f.write('2' + '\n')
f.write('41' + ' ' + '30' + '\n')
f.write('43' + ' ' + '20' + '\n')
f.write('MAXCYCLE' + '\n')
f.write('60' + '\n')
f.write('FMIXING' + '\n')
f.write('60' + '\n')
f.write('ANDERSON' + '\n')
f.write('EXCHSIZE' + '\n')
f.write('30000000' + '\n')
f.write('BIPOSIZE' + '\n')
f.write('30000000' + '\n')
f.write('END' + '\n')
f.write('END' + '\n')
f.write('END' + '\n')
def write_other_info(self):
shrink = choose_shrink(self.lattice_vector)
shrink = str(shrink)
with open(self.input_path, 'a') as f:
f.write('SHRINK' + '\n')
f.write(shrink + ' ' + shrink + '\n')
f.write('TOLINTEG' + '\n')
f.write(
'10' +
' ' +
'10' +
' ' +
'10' +
' ' +
'25' +
' ' +
'75' +
'\n')
f.write('MAXCYCLE' + '\n')
f.write('60' + '\n')
f.write('FMIXING' + '\n')
f.write('80' + '\n')
f.write('ANDERSON' + '\n')
f.write('EXCHSIZE' + '\n')
f.write('30000000' + '\n')
f.write('BIPOSIZE' + '\n')
f.write('30000000' + '\n')
f.write('END' + '\n')
f.write('END' + '\n')
f.write('END' + '\n')