Revision 012c56156a7c5a086609bcf99881b3ee20ee3fc2 authored by Janus Juul Eriksen on 21 February 2017, 16:01:34 UTC, committed by Janus Juul Eriksen on 21 February 2017, 16:01:34 UTC
1 parent e846d59
bg_cfour.py
#!/usr/bin/env python
# -*- coding: utf-8 -*
""" bg_cfour.py: cfour-related routines for Bethe-Goldstone correlation calculations."""
from re import match
__author__ = 'Dr. Janus Juul Eriksen, JGU Mainz'
__copyright__ = 'Copyright 2017'
__credits__ = ['Prof. Juergen Gauss', 'Dr. Filippo Lipparini']
__license__ = '???'
__version__ = '0.4'
__maintainer__ = 'Dr. Janus Juul Eriksen'
__email__ = 'jeriksen@uni-mainz.de'
__status__ = 'Development'
def cfour_input_hf(molecule):
#
out=open('ZMAT','w')
#
out.write(molecule['mol'])
#
out.write('*CFOUR(CALC=HF\n')
out.write('SCF_CONV=10\n')
out.write('LINEQ_CONV=9\n')
#
if (not molecule['zmat']):
#
out.write('COORD=CARTESIAN\n')
#
if (molecule['units'] == 'bohr'):
#
out.write('UNITS=BOHR\n')
#
out.write('MULTIPLICITY='+str(molecule['mult'])+'\n')
#
if (molecule['mult'] == 1):
#
out.write('REF=RHF\n')
#
else:
#
out.write('REF=UHF\n')
#
out.write('BASIS='+molecule['basis']+'\n')
#
out.write('MEMORY='+str(molecule['mem'])+'\n')
out.write('MEM_UNIT=GB)\n')
#
out.write('\n')
#
out.close()
def cfour_input_corr(molecule,drop_string,level):
#
out=open('ZMAT','w')
#
out.write(molecule['mol'])
#
model = molecule['model'].upper()
#
if (model == 'FCI'):
#
out.write('*CFOUR(CALC=FULLCI\n')
out.write('CAS_MMAX=10\n')
out.write('CAS_MITMAX=200\n')
#
else:
#
out.write('*CFOUR(CALC='+model+'\n')
out.write('CC_PROG=VCC\n')
out.write('CC_EXPORDER=10\n')
out.write('CC_MAXCYC=200\n')
#
if (drop_string != '\n'):
#
out.write(drop_string)
#
out.write('SCF_CONV=10\n')
out.write('LINEQ_CONV=9\n')
out.write('CC_CONV=9\n')
#
if (not molecule['zmat']):
#
out.write('COORD=CARTESIAN\n')
#
if (molecule['units'] == 'bohr'):
#
out.write('UNITS=BOHR\n')
#
if (molecule['local']):
#
out.write('SYMMETRY=OFF\n')
out.write('ORBITALS=LOCAL\n')
#
if (molecule['frozen'] and (level == 'REF')):
#
out.write('FROZEN_CORE=ON\n')
#
out.write('MULTIPLICITY='+str(molecule['mult'])+'\n')
#
if (molecule['mult'] == 1):
#
out.write('REF=RHF\n')
#
else:
#
out.write('REF=UHF\n')
#
out.write('BASIS='+molecule['basis']+'\n')
#
out.write('MEMORY='+str(molecule['mem'])+'\n')
out.write('MEM_UNIT=GB)\n')
#
out.write('\n')
#
out.close()
#
return molecule
def cfour_get_dim(molecule):
#
inp=open('OUTPUT.OUT','r')
#
regex_err = '\s+ERROR ERROR'
#
regex = 'basis functions'
#
while 1:
#
line=inp.readline()
#
if regex in line:
#
[bf] = line.split()[2:3]
#
break
#
elif match(regex_err,line) is not None:
#
print('problem with HF calculation, aborting ...')
#
molecule['error'].append(True)
#
inp.close()
#
return molecule
#
inp.seek(0)
#
regex_2 = '\s+Alpha population by irrep:'
#
while 1:
#
line=inp.readline()
#
if match(regex_2,line) is not None:
#
pop = line.split()
#
break
#
tmp = 0
#
for i in range(4,len(pop)):
#
tmp += int(pop[i])
#
molecule['nocc'] = tmp
#
molecule['nvirt'] = int(bf) - molecule['nocc']
#
inp.close()
#
return molecule
def cfour_write_energy(molecule,level):
#
inp=open('OUTPUT.OUT','r')
#
regex_err = '\s+ERROR ERROR'
#
model = molecule['model']
#
regex = molecule['regex']
#
while 1:
#
line=inp.readline()
#
if match(regex,line) is not None:
#
if (model == 'fci'):
#
[tmp] = line.split()[3:4]
#
elif (model == 'mp2'):
#
[tmp] = line.split()[2:3]
#
else: # CC
#
[tmp] = line.split()[4:5]
#
if (level == 'REF'):
#
molecule['e_ref'] = float(tmp)
#
else:
#
molecule['e_tmp'] = float(tmp)
#
break
#
elif match(regex_err,line) is not None:
#
print('problem with '+model+' calculation, aborting ...')
#
molecule['error'].append(True)
#
inp.close()
#
return molecule
#
inp.close()
#
return molecule
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