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nwc: tce general cases fix #98

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merged 3 commits into from Jun 30, 2019
Merged

nwc: tce general cases fix #98

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34aecc5
nwc: tce general cases fix
vivacebelles Jun 28, 2019
9cf1c53
nwc: tce harvester fix
vivacebelles Jun 28, 2019
4d4e0d8
nwc: consistency in tce code and fix
vivacebelles Jun 28, 2019
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23 changes: 12 additions & 11 deletions qcengine/programs/nwchem/harvester.py
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Expand Up @@ -217,18 +217,19 @@ def harvest_outfile_pass(outtext):
psivar[f'{cc_corr} CORRECTION ENERGY'] = mobj.group(1)
psivar[f'{cc_plain} CORRELATION ENERGY'] = mobj.group(2)
psivar[f'{cc_plain} TOTAL ENERGY'] = mobj.group(3)
#Other TCE
#mobj = re.findall(
# r'^\s+' + r'Iterations converged' + r'\s*' +
# r'^\s+' + r'(.*?)' + r' correlation energy / hartree' + r'\s+=\s*' + NUMBER + r'\s*'
# r'^\s+' + r'(.*?)' + r' total energy / hartree' + r'\s+=\s*' + NUMBER + r'\s*$',
# outtext, re.MULTILINE | re. DOTALL)
#Process other TCE cases
for cc_name in [r'CISD', r'CISDT', r'CISDTQ', r'CCD', r'CCSD', r'CCSDT', r'CCSDTQ', r'LCCSD', r'LCCD']:
mobj = re.search(
r'^\s+' + r'Iterations converged' + r'\s*' +
r'^\s+' + cc_name + r'\s+' + r'correlation energy / hartree' + r'\s+=\s*' + NUMBER + r'\s*'+
r'^\s+' + cc_name + r'\s+' + r'total energy / hartree' + r'\s+=\s*' + NUMBER + r'\s*$',
outtext, re.MULTILINE)

#for mobj_list in mobj:
# print('matched %s' % mobj_list[0])
# print(mobj_list)
# psivar['%s CORRELATION ENERGY' % mobj_list[0]] = mobj_list[1]
# psivar['%s TOTAL ENERGY' % mobj_list[2]] = mobj_list[3]
if mobj:
print(f'matched {cc_name}')
print(mobj)
psivar[f'{cc_name} CORRELATION ENERGY'] = mobj.group(1)
psivar[f'{cc_name} TOTAL ENERGY'] = mobj.group(2)

#Process CCSD/CCSD(T) using nwchem CCSD/CCSD(T) [dertype] command
mobj = re.search(
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