""" elstruct.writer._mrcc2018 parameters
"""
from elstruct import Option
from elstruct import option
MRCC2018_OPTION_EVAL_DCT = {
option.name(Option.Scf.MAXITER_):
lambda osp: 'scfmaxit={}'.format(*option.values(osp)),
option.name(Option.Opt.MAXITER_):
lambda osp: 'optmaxit'.format(*option.values(osp)),
}
OPTION_NAMES = tuple(sorted(MRCC2018_OPTION_EVAL_DCT.keys()))
elstruct.par.Reference.RHF: 'rhf',
elstruct.par.Reference.UHF: 'uhf'
}
class MultiReference():
""" _ """
CASSCF = 'casscf'
CASPT2 = 'rs2'
CASPT2I = 'rs2'
CASPT2C = 'rs2c'
MRCI_Q = 'mrci'
OPTION_EVAL_DCT = {
option.name(elstruct.par.Option.Mol.NOSYMM_):
'nosym',
option.name(Option.Scf.MAXITER_):
lambda osp: 'maxit={}'.format(*option.values(osp)),
option.name(Option.Scf.DIIS_):
lambda osp: ('iptyp=diis' if option.values(osp)[0] else 'iptyp=none'),
option.name(Option.Casscf.OCC_):
lambda osp: 'occ,{}'.format(*option.values(osp)),
option.name(Option.Casscf.CLOSED_):
lambda osp: 'closed,{}'.format(*option.values(osp)),
option.name(Option.Casscf.WFN_):
lambda osp: 'wf,{},{},{},{};state,{}'.format(*option.values(osp)),
option.name(Option.MRCorr.SHIFT_):
lambda osp: 'shift={}'.format(*option.values(osp)),
option.name(Option.Opt.MAXITER_):
lambda osp: 'maxit={}'.format(*option.values(osp)),
"""
from elstruct import Option
from elstruct import option
import elstruct.par
REF_DCT = {
elstruct.par.Reference.RHF: 'rhf',
elstruct.par.Reference.UHF: 'uhf',
elstruct.par.Reference.ROHF: 'rohf'
}
OPTION_EVAL_DCT = {
option.name(Option.Scf.MAXITER_):
lambda osp: 'MaxCycle={}'.format(*option.values(osp)),
option.name(Option.Scf.DIIS_):
lambda osp: ('DIIS' if option.values(osp)[0] else 'NoDIIS'),
option.name(Option.Scf.Guess.CORE):
lambda osp: 'Core',
option.name(Option.Scf.Guess.HUCKEL):
lambda osp: 'Mix',
option.name(Option.Scf.Guess.MIX):
lambda osp: 'Huckel',
option.name(Option.Opt.MAXITER_):
lambda osp: 'MaxCycle={}'.format(*option.values(osp)),
# don't do this -- it breaks z-matrix reading
# option.name(Option.Opt.Coord.CARTESIAN):
# lambda osp: 'Cartesian',
option.name(Option.Opt.Coord.ZMATRIX):
""" elstruct.writer._molpro2015 parameters
"""
from elstruct import Option
from elstruct import option
MOLPRO2015_OPTION_EVAL_DCT = {
option.name(Option.Scf.MAXITER_):
lambda osp: 'maxit={}'.format(*option.values(osp)),
option.name(Option.Scf.DIIS_):
lambda osp: ('iptyp=diis' if option.values(osp)[0] else 'iptyp=none'),
option.name(Option.Casscf.OCC_):
lambda osp: 'occ,{}'.format(*option.values(osp)),
option.name(Option.Casscf.CLOSED_):
lambda osp: 'closed,{}'.format(*option.values(osp)),
option.name(Option.Casscf.WFN_):
lambda osp: 'wf,{},{},{},{}'.format(*option.values(osp)),
option.name(Option.MRCorr.SHIFT_):
lambda osp: 'shift={}'.format(*option.values(osp)),
option.name(Option.Opt.MAXITER_):
lambda osp: 'maxit={}'.format(*option.values(osp)),
}
OPTION_NAMES = tuple(sorted(MOLPRO2015_OPTION_EVAL_DCT.keys()))