#
#@BEGIN LICENSE
#
# PSI4: an ab initio quantum chemistry software package
#
# This program is free software; you can redistribute it and/or modify
# it under the terms of the GNU General Public License as published by
# the Free Software Foundation; either version 2 of the License, or
# (at your option) any later version.
#
# This program is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
# GNU General Public License for more details.
#
# You should have received a copy of the GNU General Public License along
# with this program; if not, write to the Free Software Foundation, Inc.,
# 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
#
#@END LICENSE
#
from __future__ import absolute_import
from __future__ import print_function
import re
import math
from decimal import Decimal
from collections import defaultdict
from .exceptions import *
from .pdict import PreservingDict
from . import qcformat
from . import molpro_basissets
from . import options
[docs]def harvest_output(outtext):
"""Function to read MRCC output file *outtext* and parse important
quantum chemical information from it in
"""
psivar = PreservingDict()
psivar_coord = None
psivar_grad = None
NUMBER = "((?:[-+]?\\d*\\.\\d+(?:[DdEe][-+]?\\d+)?)|(?:[-+]?\\d+\\.\\d*(?:[DdEe][-+]?\\d+)?))"
# <<< Process NRE >>>
mobj = re.search(
r'^\s*' + r'(?:NUCLEAR REPULSION ENERGY)' + r'\s+' + NUMBER + r'\s*$',
outtext, re.MULTILINE)
if mobj:
#print('matched nrc')
psivar['NUCLEAR REPULSION ENERGY'] = mobj.group(1)
# <<< Process SCF >>>
#mobj = re.search(
# r'^\s*' + r'(?:Energy of reference determinant (?:\[au\]|/au/):)' + r'\s+' + NUMBER + r'\s*$',
# outtext, re.MULTILINE)
#if mobj:
# print('matched scf')
# psivar['SCF TOTAL ENERGY'] = mobj.group(1)
# <<< Process MP2 >>>
mobj = re.search(
r'^\s*' + r'Reference energy[:]?\s+' + NUMBER + r'\s*' +
r'^\s*' + r'MP2 singlet pair energy[:]?\s+' + NUMBER + r'\s*' +
r'^\s*' + r'MP2 triplet pair energy[:]?\s+' + NUMBER + r'\s*' +
r'^\s*' + r'MP2 correlation energy[:]?\s+' + NUMBER + r'\s*$',
outtext, re.MULTILINE)
if mobj:
#print('matched mp2')
psivar['HF TOTAL ENERGY'] = mobj.group(1)
psivar['MP2 CORRELATION ENERGY'] = mobj.group(4)
psivar['MP2 TOTAL ENERGY'] = Decimal(mobj.group(1)) + Decimal(mobj.group(4))
psivar['MP2 SAME-SPIN CORRELATION ENERGY'] = Decimal(mobj.group(3)) * \
Decimal(2) / Decimal(3)
psivar['MP2 OPPOSITE-SPIN CORRELATION ENERGY'] = Decimal(mobj.group(4)) - \
psivar['MP2 SAME-SPIN CORRELATION ENERGY']
# <<< Process SAPT-like >>>
mobj = re.search(
#r'^\s+' + r'E1pol\s+' + NUMBER + r'\s+\(\s*' + NUMBER + r')\s+' + NUMBER + r'\s+' + NUMBER + '\s*'
#r'^\s+' + r'E1exch\s+' + NUMBER + r'\s+\(\s*' + NUMBER + r')\s+' + NUMBER + r'\s+' + NUMBER + '\s*'
#r'^\s+' + r'E1exch\(S2\)\s+' + NUMBER + r'\s+\(\s*' + NUMBER + r')\s+' + NUMBER + r'\s+' + NUMBER + '\s*'
#r'^\s+' + r'E2ind\(unc\)\s+' + NUMBER + r'\s+\(\s*' + NUMBER + r')\s+' + NUMBER + r'\s+' + NUMBER + '\s*'
#r'^\s+' + r'E2ind\s+' + NUMBER + r'\s+\(\s*' + NUMBER + r')\s+' + NUMBER + r'\s+' + NUMBER + '\s*'
#r'^\s+' + r'E2ind-exch\s+' + NUMBER + r'\s+\(\s*' + NUMBER + r')\s+' + NUMBER + r'\s+' + NUMBER + '\s*'
#r'^\s+' + r'E2disp\(unc\)\s+' + NUMBER + r'\s+\(\s*' + NUMBER + r')\s+' + NUMBER + r'\s+' + NUMBER + '\s*'
# r'^\s+' + r'E2disp\s+' + NUMBER + r'\s+\(\s*' + NUMBER + r'\)\s+' + NUMBER + r'\s+' + NUMBER + '\s*',
r'^\s+' + r'E2disp\s+' + NUMBER + r'.*$',
#r'^\s+' + r'E2disp-exch\(unc\)\s+' + NUMBER + r'\s+\(\s*' + NUMBER + r')\s+' + NUMBER + r'\s+' + NUMBER + '\s*'
#r'^\s+' + r'E2disp-exc\s+' + NUMBER + r'\s+\(\s*' + NUMBER + r')\s+' + NUMBER + r'\s+' + NUMBER + '\s*'
outtext, re.MULTILINE)
if mobj:
#print('matched sapt-like')
psivar['MP2C DISP20 ENERGY'] = Decimal(mobj.group(1)) / Decimal(1000)
# <<< Process SCF-F12 >>>
mobj = re.search(
r'^\s+' + r'CABS-singles contribution of\s+' + NUMBER + r'\s+patched into reference energy.\s*' +
r'^\s+' + r'New reference energy\s+' + NUMBER + r'\s*$',
outtext, re.MULTILINE)
if mobj:
#print('matched scff12')
psivar['SCF TOTAL ENERGY'] = Decimal(mobj.group(2)) - Decimal(mobj.group(1))
psivar['HF-CABS TOTAL ENERGY'] = mobj.group(2)
# <<< Process MP2-F12 >>>
# DF-MP2-F12 correlation energies:
# --------------------------------
# Approx. Singlet Triplet Ecorr Total Energy
# DF-MP2 -0.261035854033 -0.140514056591 -0.401549910624 -112.843952380305
# DF-MP2-F12/3*C(DX,FIX) -0.367224875485 -0.163178266500 -0.530403141984 -112.972805611666
# DF-MP2-F12/3*C(FIX) -0.358294348708 -0.164988061549 -0.523282410258 -112.965684879939
# DF-MP2-F12/3C(FIX) -0.357375628783 -0.165176490386 -0.522552119169 -112.964954588851
#
# DF-MP2-F12 correlation energies:
# ================================
# Approx. Singlet Triplet Ecorr Total Energy
# DF-MP2 -0.357960885582 -0.185676627667 -0.543637513249 -132.841755020796
# DF-MP2-F12/3*C(DX,FIX) -0.381816069559 -0.188149510095 -0.569965579654 -132.868083087202
# DF-MP2-F12/3*C(FIX) -0.379285470419 -0.187468208608 -0.566753679027 -132.864871186575
# DF-MP2-F12/3C(FIX) -0.379246010149 -0.187531433611 -0.566777443760 -132.864894951307
mobj = re.search(
r'^\s*' + r'DF-MP2-F12 correlation energies:\s*' +
r'^\s*(?:[=-]+)\s*' +
r'^\s+' + r'Approx.\s+Singlet\s+Triplet\s+Ecorr\s+Total Energy\s*' +
r'^\s+' + r'DF-MP2\s+' + NUMBER + r'\s+' + NUMBER + r'\s+' + NUMBER + r'\s+' + NUMBER + r'\s*' +
r'^\s+' + r'DF-MP2-F12/3\*C\(DX,FIX\)\s+' + NUMBER + r'\s+' + NUMBER + r'\s+' + NUMBER + r'\s+' + NUMBER + r'\s*' +
r'^\s+' + r'DF-MP2-F12/3\*C\(FIX\)\s+' + NUMBER + r'\s+' + NUMBER + r'\s+' + NUMBER + r'\s+' + NUMBER + r'\s*' +
r'^\s+' + r'DF-MP2-F12/3C\(FIX\)\s+' + NUMBER + r'\s+' + NUMBER + r'\s+' + NUMBER + r'\s+' + NUMBER + r'\s*$',
outtext, re.MULTILINE)
if mobj:
#print('matched mp2f12')
psivar['MP2 CORRELATION ENERGY'] = mobj.group(3)
psivar['MP2 SAME-SPIN CORRELATION ENERGY'] = Decimal(mobj.group(2)) * \
Decimal(2) / Decimal(3)
psivar['MP2 OPPOSITE-SPIN CORRELATION ENERGY'] = Decimal(mobj.group(3)) - \
psivar['MP2 SAME-SPIN CORRELATION ENERGY']
psivar['MP2 TOTAL ENERGY'] = mobj.group(4)
psivar['MP2-F12 CORRELATION ENERGY'] = mobj.group(15)
psivar['MP2-F12 SAME-SPIN CORRELATION ENERGY'] = Decimal(mobj.group(14)) * \
Decimal(2) / Decimal(3)
psivar['MP2-F12 OPPOSITE-SPIN CORRELATION ENERGY'] = Decimal(mobj.group(15)) - \
psivar['MP2-F12 SAME-SPIN CORRELATION ENERGY']
psivar['MP2-F12 TOTAL ENERGY'] = mobj.group(16)
# <<< Process CC >>>
mobj = re.search(
r'^\s*' + r'CCSD triplet pair energy\s+' + NUMBER + '\s*' +
r'^\s*' + r'CCSD correlation energy\s+' + NUMBER + '\s*' +
r'^\s*' + r'Triples \(T\) contribution\s+' + NUMBER + '\s*$',
outtext, re.MULTILINE)
if mobj:
#print('matched ccsd(t)')
psivar['CCSD CORRELATION ENERGY'] = mobj.group(2)
psivar['CCSD SAME-SPIN CORRELATION ENERGY'] = Decimal(mobj.group(1)) * \
Decimal(2) / Decimal(3)
psivar['CCSD OPPOSITE-SPIN CORRELATION ENERGY'] = Decimal(mobj.group(2)) - \
psivar['CCSD SAME-SPIN CORRELATION ENERGY']
psivar['CCSD TOTAL ENERGY'] = Decimal(mobj.group(2)) + psivar['HF TOTAL ENERGY']
psivar['(T) CORRECTION ENERGY'] = mobj.group(3)
psivar['CCSD(T) CORRELATION ENERGY'] = Decimal(mobj.group(2)) + Decimal(mobj.group(3))
psivar['CCSD(T) TOTAL ENERGY'] = psivar['CCSD(T) CORRELATION ENERGY'] + psivar['HF TOTAL ENERGY']
# <<< Process CC-F12 >>>
mobj = re.search(
r'^\s*' + r'CCSD-F12a triplet pair energy\s+' + NUMBER + '\s*' +
r'^\s*' + r'CCSD-F12a correlation energy\s+' + NUMBER + '\s*' +
r'^\s*' + r'Triples \(T\) contribution\s+' + NUMBER + '\s*$',
outtext, re.MULTILINE)
if mobj:
#print('matched ccsd(t)-f12a')
psivar['CCSD-F12A CORRELATION ENERGY'] = mobj.group(2)
psivar['CCSD-F12A SAME-SPIN CORRELATION ENERGY'] = Decimal(mobj.group(1)) * \
Decimal(2) / Decimal(3)
psivar['CCSD-F12A OPPOSITE-SPIN CORRELATION ENERGY'] = Decimal(mobj.group(2)) - \
psivar['CCSD-F12A SAME-SPIN CORRELATION ENERGY']
psivar['CCSD-F12A TOTAL ENERGY'] = Decimal(mobj.group(2)) + psivar['HF-CABS TOTAL ENERGY']
psivar['(T)-F12AB CORRECTION ENERGY'] = mobj.group(3)
psivar['CCSD(T)-F12A CORRELATION ENERGY'] = Decimal(mobj.group(2)) + Decimal(mobj.group(3))
psivar['CCSD(T)-F12A TOTAL ENERGY'] = psivar['CCSD(T)-F12A CORRELATION ENERGY'] + psivar['HF-CABS TOTAL ENERGY']
psivar['(T*)-F12AB CORRECTION ENERGY'] = Decimal(mobj.group(3)) * \
psivar['MP2-F12 CORRELATION ENERGY'] / psivar['MP2 CORRELATION ENERGY']
psivar['CCSD(T*)-F12A CORRELATION ENERGY'] = Decimal(mobj.group(2)) + psivar['(T*)-F12AB CORRECTION ENERGY']
psivar['CCSD(T*)-F12A TOTAL ENERGY'] = psivar['CCSD(T*)-F12A CORRELATION ENERGY'] + psivar['HF-CABS TOTAL ENERGY']
mobj = re.search(
r'^\s*' + r'CCSD-F12b triplet pair energy\s+' + NUMBER + '\s*' +
r'^\s*' + r'CCSD-F12b correlation energy\s+' + NUMBER + '\s*' +
r'^\s*' + r'Triples \(T\) contribution\s+' + NUMBER + '\s*$',
outtext, re.MULTILINE)
if mobj:
#print('matched ccsd(t)-f12b')
psivar['CCSD-F12B CORRELATION ENERGY'] = mobj.group(2)
psivar['CCSD-F12B SAME-SPIN CORRELATION ENERGY'] = Decimal(mobj.group(1)) * \
Decimal(2) / Decimal(3)
psivar['CCSD-F12B OPPOSITE-SPIN CORRELATION ENERGY'] = Decimal(mobj.group(2)) - \
psivar['CCSD-F12B SAME-SPIN CORRELATION ENERGY']
psivar['CCSD-F12B TOTAL ENERGY'] = Decimal(mobj.group(2)) + psivar['HF-CABS TOTAL ENERGY']
psivar['(T)-F12AB CORRECTION ENERGY'] = mobj.group(3)
psivar['CCSD(T)-F12B CORRELATION ENERGY'] = Decimal(mobj.group(2)) + Decimal(mobj.group(3))
psivar['CCSD(T)-F12B TOTAL ENERGY'] = psivar['CCSD(T)-F12B CORRELATION ENERGY'] + psivar['HF-CABS TOTAL ENERGY']
psivar['(T*)-F12AB CORRECTION ENERGY'] = Decimal(mobj.group(3)) * \
psivar['MP2-F12 CORRELATION ENERGY'] / psivar['MP2 CORRELATION ENERGY']
psivar['CCSD(T*)-F12B CORRELATION ENERGY'] = Decimal(mobj.group(2)) + psivar['(T*)-F12AB CORRECTION ENERGY']
psivar['CCSD(T*)-F12B TOTAL ENERGY'] = psivar['CCSD(T*)-F12B CORRELATION ENERGY'] + psivar['HF-CABS TOTAL ENERGY']
mobj = re.search(
r'^\s*' + r'CCSD-F12c triplet pair energy\s+' + NUMBER + '\s*' +
r'^\s*' + r'CCSD-F12c correlation energy\s+' + NUMBER + '\s*' +
r'^\s*' + r'Triples \(T\) contribution\s+' + NUMBER + '\s*$',
outtext, re.MULTILINE)
if mobj:
#print('matched ccsd(t)-f12c')
psivar['CCSD-F12C CORRELATION ENERGY'] = mobj.group(2)
psivar['CCSD-F12C SAME-SPIN CORRELATION ENERGY'] = Decimal(mobj.group(1)) * \
Decimal(2) / Decimal(3)
psivar['CCSD-F12C OPPOSITE-SPIN CORRELATION ENERGY'] = Decimal(mobj.group(2)) - \
psivar['CCSD-F12C SAME-SPIN CORRELATION ENERGY']
psivar['CCSD-F12C TOTAL ENERGY'] = Decimal(mobj.group(2)) + psivar['HF-CABS TOTAL ENERGY']
psivar['(T)-F12C CORRECTION ENERGY'] = mobj.group(3)
psivar['CCSD(T)-F12C CORRELATION ENERGY'] = Decimal(mobj.group(2)) + Decimal(mobj.group(3))
psivar['CCSD(T)-F12C TOTAL ENERGY'] = psivar['CCSD(T)-F12C CORRELATION ENERGY'] + psivar['HF-CABS TOTAL ENERGY']
psivar['(T*)-F12C CORRECTION ENERGY'] = Decimal(mobj.group(3)) * \
psivar['MP2-F12 CORRELATION ENERGY'] / psivar['MP2 CORRELATION ENERGY']
psivar['CCSD(T*)-F12C CORRELATION ENERGY'] = Decimal(mobj.group(2)) + psivar['(T*)-F12C CORRECTION ENERGY']
psivar['CCSD(T*)-F12C TOTAL ENERGY'] = psivar['CCSD(T*)-F12C CORRELATION ENERGY'] + psivar['HF-CABS TOTAL ENERGY']
# Process Completion
mobj = re.search(
r'^\s*' + r'Variable memory released' + r'\s+$',
outtext, re.MULTILINE)
if mobj:
psivar['SUCCESS'] = True
# Process CURRENT energies (TODO: needs better way)
if 'HF TOTAL ENERGY' in psivar:
psivar['CURRENT REFERENCE ENERGY'] = psivar['HF TOTAL ENERGY']
psivar['CURRENT ENERGY'] = psivar['HF TOTAL ENERGY']
if 'HF-CABS TOTAL ENERGY' in psivar:
psivar['CURRENT REFERENCE ENERGY'] = psivar['HF-CABS TOTAL ENERGY']
psivar['CURRENT ENERGY'] = psivar['HF-CABS TOTAL ENERGY']
if 'MP2 TOTAL ENERGY' in psivar and 'MP2 CORRELATION ENERGY' in psivar:
psivar['CURRENT CORRELATION ENERGY'] = psivar['MP2 CORRELATION ENERGY']
psivar['CURRENT ENERGY'] = psivar['MP2 TOTAL ENERGY']
if 'MP2-F12 TOTAL ENERGY' in psivar and 'MP2-F12 CORRELATION ENERGY' in psivar:
psivar['CURRENT CORRELATION ENERGY'] = psivar['MP2-F12 CORRELATION ENERGY']
psivar['CURRENT ENERGY'] = psivar['MP2-F12 TOTAL ENERGY']
if 'CCSD TOTAL ENERGY' in psivar and 'CCSD CORRELATION ENERGY' in psivar:
psivar['CURRENT CORRELATION ENERGY'] = psivar['CCSD CORRELATION ENERGY']
psivar['CURRENT ENERGY'] = psivar['CCSD TOTAL ENERGY']
if 'CCSD-F12A TOTAL ENERGY' in psivar and 'CCSD-F12A CORRELATION ENERGY' in psivar:
psivar['CURRENT CORRELATION ENERGY'] = psivar['CCSD-F12A CORRELATION ENERGY']
psivar['CURRENT ENERGY'] = psivar['CCSD-F12A TOTAL ENERGY']
if 'CCSD-F12B TOTAL ENERGY' in psivar and 'CCSD-F12B CORRELATION ENERGY' in psivar:
psivar['CURRENT CORRELATION ENERGY'] = psivar['CCSD-F12B CORRELATION ENERGY']
psivar['CURRENT ENERGY'] = psivar['CCSD-F12B TOTAL ENERGY']
if 'CCSD-F12C TOTAL ENERGY' in psivar and 'CCSD-F12C CORRELATION ENERGY' in psivar:
psivar['CURRENT CORRELATION ENERGY'] = psivar['CCSD-F12C CORRELATION ENERGY']
psivar['CURRENT ENERGY'] = psivar['CCSD-F12C TOTAL ENERGY']
if 'CCSD(T) TOTAL ENERGY' in psivar and 'CCSD(T) CORRELATION ENERGY' in psivar:
psivar['CURRENT CORRELATION ENERGY'] = psivar['CCSD(T) CORRELATION ENERGY']
psivar['CURRENT ENERGY'] = psivar['CCSD(T) TOTAL ENERGY']
if 'CCSD(T)-F12A TOTAL ENERGY' in psivar and 'CCSD(T)-F12A CORRELATION ENERGY' in psivar:
psivar['CURRENT CORRELATION ENERGY'] = psivar['CCSD(T)-F12A CORRELATION ENERGY']
psivar['CURRENT ENERGY'] = psivar['CCSD(T)-F12A TOTAL ENERGY']
if 'CCSD(T)-F12B TOTAL ENERGY' in psivar and 'CCSD(T)-F12B CORRELATION ENERGY' in psivar:
psivar['CURRENT CORRELATION ENERGY'] = psivar['CCSD(T)-F12B CORRELATION ENERGY']
psivar['CURRENT ENERGY'] = psivar['CCSD(T)-F12B TOTAL ENERGY']
if 'CCSD(T)-F12C TOTAL ENERGY' in psivar and 'CCSD(T)-F12C CORRELATION ENERGY' in psivar:
psivar['CURRENT CORRELATION ENERGY'] = psivar['CCSD(T)-F12C CORRELATION ENERGY']
psivar['CURRENT ENERGY'] = psivar['CCSD(T)-F12C TOTAL ENERGY']
return psivar, psivar_coord, psivar_grad
[docs]class Infile(qcformat.InputFormat2):
def __init__(self, mem, mol, mtd, der, opt):
qcformat.InputFormat2.__init__(self, mem, mol, mtd, der, opt)
#print self.method, self.molecule.nactive_fragments()
if ('sapt' in self.method or 'mp2c' in self.method) and self.molecule.nactive_fragments() != 2:
raise FragmentCountError("""Requested molecule has %d, not 2, fragments.""" % (self.molecule.nactive_fragments()))
# # memory in MB --> MW
# self.memory = int(math.ceil(mem / 8.0))
# auxiliary basis sets
[self.unaugbasis, self.augbasis, self.auxbasis] = self.corresponding_aux_basis()
[docs] def muster_basis_options(self):
text = ''
lowername = self.method.lower()
options = defaultdict(lambda: defaultdict(dict))
options['BASIS']['ORBITAL']['value'] = self.basis
# this f12 basis setting may be totally messed up
if self.method in ['ccsd(t)-f12-optri']:
if self.basis == 'cc-pvdz-f12':
options['BASIS']['JKFIT']['value'] = 'aug-cc-pvtz/jkfit'
options['BASIS']['JKFITC']['value'] = self.basis + '/optri'
options['BASIS']['MP2FIT']['value'] = 'aug-cc-pvtz/mp2fit'
elif self.method in ['ccsd(t)-f12-cabsfit']:
if self.unaugbasis and self.auxbasis:
#options['BASIS']['JKFIT']['value'] = self.auxbasis + '/jkfit'
#options['BASIS']['JKFITB']['value'] = self.unaugbasis + '/jkfit'
#options['BASIS']['MP2FIT']['value'] = self.auxbasis + '/mp2fit'
#options['BASIS']['DFLHF']['value'] = self.auxbasis + '/jkfit'
options['BASIS']['JKFITC']['value'] = 'aug-cc-pv5z/mp2fit'
else:
raise ValidationError("""Auxiliary basis not predictable from orbital basis '%s'""" % (self.basis))
elif ('df-' in self.method) or ('f12' in self.method) or (self.method in ['mp2c', 'dft-sapt', 'dft-sapt-pbe0acalda']):
if self.unaugbasis and self.auxbasis:
options['BASIS']['JKFIT']['value'] = self.auxbasis + '/jkfit'
options['BASIS']['JKFITB']['value'] = self.unaugbasis + '/jkfit'
options['BASIS']['MP2FIT']['value'] = self.auxbasis + '/mp2fit'
options['BASIS']['DFLHF']['value'] = self.auxbasis + '/jkfit'
else:
raise ValidationError("""Auxiliary basis not predictable from orbital basis '%s'""" % (self.basis))
return text, options
[docs] def prepare_basis_for_molpro(self):
text = ''
for opt, val in self.options['BASIS'].items():
#print opt, val['value']
#print molpro_basissets.altbasis.keys()
if not text:
text += """basis={\n"""
try:
# jaxz, maxz, etc.
for line in molpro_basissets.altbasis[val['value']]:
text += """%s\n""" % (line)
text += '\n'
except KeyError:
# haxz
if val['value'].startswith('heavy-aug-'):
text += """set,%s; default,%s,H=%s\n""" % (opt.lower(), self.augbasis, self.unaugbasis)
# xz, axz, 6-31g*
else:
text += """set,%s; default,%s\n""" % (opt.lower(), val['value'])
if text:
text += """}\n\n"""
return text
[docs]def muster_cdsgroup_options(name):
text = ''
lowername = name.lower()
options = defaultdict(lambda: defaultdict(dict))
options['GTHRESH']['ZERO']['value'] = 1.0e-14
options['GTHRESH']['ONEINT']['value'] = 1.0e-14
options['GTHRESH']['TWOINT']['value'] = 1.0e-14
options['GTHRESH']['ENERGY']['value'] = 1.0e-9
if name in ['mp2c', 'dft-sapt-shift', 'dft-sapt', 'dft-sapt-pbe0ac', 'dft-sapt-pbe0acalda']:
options['GTHRESH']['ENERGY']['value'] = 1.0e-8
options['GTHRESH']['ORBITAL']['value'] = 1.0e-8
options['GTHRESH']['GRID']['value'] = 1.0e-8
elif name in ['b3lyp', 'b3lyp-d', 'df-b3lyp', 'df-b3lyp-d']:
options['GTHRESH']['ENERGY']['value'] = 1.0e-8
options['GTHRESH']['ORBITAL']['value'] = 1.0e-7
options['GTHRESH']['GRID']['value'] = 1.0e-8
else:
pass
return text, options
[docs]def prepare_options_for_molpro(options, proc):
"""Function to take the full snapshot of the liboptions object
encoded in dictionary *options*, find the options directable toward
Cfour (options['CFOUR']['CFOUR_**']) that aren't default, then write
a CFOUR deck with those options.
Note that unlike the cfour version, this uses complete options deck.
"""
text = ''
if len(options['GTHRESH']) > 0:
text += 'gthresh'
for opt, val in options['GTHRESH'].items():
text += """,%s=%s""" % (opt, val['value'])
text += '\n\n'
for item in proc:
if len(options[item.upper()]) > 0:
text += """{%s%s}\n""" % (item, options[item.upper()]['OPTIONS']['value'])
else:
text += """%s\n""" % (item)
if text:
text += '\n'
return text
[docs]def muster_modelchem(name, dertype, mol):
"""Transform calculation method *name* and derivative level *dertype*
into options for cfour. While deliberately requested pieces,
generally |cfour__cfour_deriv_level| and |cfour__cfour_calc_level|,
are set to complain if contradicted ('clobber' set to True), other
'recommended' settings, like |cfour__cfour_cc_program|, can be
countermanded by keywords in input file ('clobber' set to False).
Occasionally, want these pieces to actually overcome keywords in
input file ('superclobber' set to True).
"""
text = ''
lowername = name.lower()
options = defaultdict(lambda: defaultdict(dict))
proc = []
if dertype == 0:
pass
else:
raise ValidationError("""Requested Psi4 dertype %d is not available.""" % (dertype))
if lowername == 'mp2':
pass
options['GLOBALS']['FREEZE_CORE']['value'] = True
options['SCF']['SCF_TYPE']['value'] = 'direct'
options['MP2']['MP2_TYPE']['value'] = 'conv'
text += """mp2')\n\n"""
elif lowername == 'ccsd(t)-f12':
proc.append('rhf')
proc.append('ccsd(t)-f12')
options['CCSD(T)-F12']['OPTIONS']['value'] = ',df_basis=mp2fit,df_basis_exch=jkfitb,ri_basis=jkfitb'
elif lowername == 'ccsd(t)-f12c':
proc.append('rhf')
proc.append('ccsd(t)-f12c')
options['CCSD(T)-F12C']['OPTIONS']['value'] = ',df_basis=mp2fit,df_basis_exch=jkfitb,ri_basis=jkfitb'
elif lowername == 'ccsd(t)-f12-optri':
proc.append('rhf')
proc.append('ccsd(t)-f12')
options['CCSD(T)-F12']['OPTIONS']['value'] = ',df_basis=mp2fit,df_basis_exch=jkfit,ri_basis=jkfitc'
elif lowername == 'ccsd(t)-f12-cabsfit':
proc.append('rhf')
proc.append('ccsd(t)-f12')
options['CCSD(T)-F12']['OPTIONS']['value'] = ',df_basis=jkfitc,df_basis_exch=jkfitc,ri_basis=jkfitc'
elif lowername == 'mp2c':
proc.append('gdirect')
proc.append(mol.extract_fragments(1, 2).format_molecule_for_molpro())
proc.append('df-hf,')
proc.append('df-ks,')
proc.append('sapt; monomerA')
options['DF-HF,']['OPTIONS']['value'] = """basis=jkfit,locorb=0; start,atdens; save,1101.2"""
options['DF-KS,']['OPTIONS']['value'] = """lhf,df_basis=dflhf,basis_coul=jkfitb,basis_exch=jkfitb; dftfac,1.0; start,1101.2; save,2101.2"""
proc.append(mol.extract_fragments(2, 1).format_molecule_for_molpro())
proc.append('df-hf')
proc.append('df-ks')
proc.append('sapt; monomerB')
options['DF-HF']['OPTIONS']['value'] = """,basis=jkfit,locorb=0; start,atdens; save,1102.2"""
options['DF-KS']['OPTIONS']['value'] = """,lhf,df_basis=dflhf,basis_coul=jkfitb,basis_exch=jkfitb; dftfac,1.0; start,1102.2; save,2102.2"""
proc.append(mol.format_molecule_for_molpro())
proc.append('sapt; intermol')
options['SAPT; INTERMOL']['OPTIONS']['value'] = """,saptlevel=3,ca=2101.2,cb=2102.2,icpks=0,fitlevel=3,nlexfac=0.0,cfac=0.0; dfit,basis_coul=jkfit,basis_exch=jkfit,cfit_scf=3"""
else:
raise ValidationError("""Requested Cfour computational methods %d is not available.""" % (lowername))
# # Set clobbering
# if 'CFOUR_DERIV_LEVEL' in options['CFOUR']:
# options['CFOUR']['CFOUR_DERIV_LEVEL']['clobber'] = True
# options['CFOUR']['CFOUR_DERIV_LEVEL']['superclobber'] = True
# if 'CFOUR_CALC_LEVEL' in options['CFOUR']:
# options['CFOUR']['CFOUR_CALC_LEVEL']['clobber'] = True
# options['CFOUR']['CFOUR_CALC_LEVEL']['superclobber'] = True
# if 'CFOUR_CC_PROGRAM' in options['CFOUR']:
# options['CFOUR']['CFOUR_CC_PROGRAM']['clobber'] = False
return text, options, proc
procedures = {
'energy': {
'mp2c' : muster_modelchem,
'ccsd(t)-f12' : muster_modelchem,
'ccsd(t)-f12c' : muster_modelchem,
'ccsd(t)-f12-optri' : muster_modelchem,
'ccsd(t)-f12-cabsfit' : muster_modelchem,
#'sapt0' : muster_modelchem,
#'sapt2+' : muster_modelchem,
#'sapt2+(3)' : muster_modelchem,
#'sapt2+3(ccd)' : muster_modelchem,
}
}
qcmtdIN = procedures['energy']
[docs]def psi4_list():
"""Return an array of Psi4 methods with energies.
"""
return procedures['energy'].keys()