def _mod_class(class_typ, rxn_info):
""" Create the object containing the full description of the
reaction class, including its type, spin state, and whether
it is a radical-radical combination.
:param class_typ: reaction class type
:type class_typ: str
:param rxn_info: ???
:tpye rxn_info: ???
"""
# Set the spin of the reaction to high/low
_fake_class = (class_typ, '', '', False)
if automol.par.need_spin_designation(_fake_class):
ts_mul = rinfo.value(rxn_info, 'tsmult')
high_mul = rinfo.ts_mult(rxn_info, rxn_mul='high')
_spin = 'high-spin' if ts_mul == high_mul else 'low-spin'
else:
_spin = ''
# Determine if it iss intersystem crossing
# rxn_muls = rinfo.value(rxn_info, 'mult')
# is_isc = automol.reac.intersystem_crossing(rxn_muls)
return automol.par.reaction_class_from_data(
class_typ, _spin, rinfo.radrad(rxn_info), False)
def skip_task(tsk, spc_dct, spc_name, thy_dct, es_keyword_dct, save_prefix):
""" Determine if an electronic structure task should be skipped based on
various parameters.
:param spc_dct: species dictionary
:type spc_dct: dictionary
:param spc_name: name of species
:type spc_name: string
:rtype: bool
"""
# Initialize skip to be false
skip = False
# Set theory info needed to find information
ini_method_dct = thy_dct.get(es_keyword_dct['inplvl'])
ini_thy_info = tinfo.from_dct(ini_method_dct)
# Perform checks
if 'ts' in spc_name:
# Skip all tasks except find_ts
# if rad-rad TS
if tsk not in ('find_ts', 'rpath_scan'): # generalize to other rpath
rxn_info = spc_dct[spc_name]['rxn_info']
ts_mul = rinfo.value(rxn_info, 'tsmult')
high_ts_mul = rinfo.ts_mult(rxn_info, rxn_mul='high')
if rinfo.radrad(rxn_info) and ts_mul != high_ts_mul:
skip = True
ioprinter.info_message(
f'Skipping task because {spc_name}',
'is a low-spin radical radical reaction')
else:
spc_natoms = len(automol.inchi.geometry(spc_dct[spc_name]['inchi']))
if spc_natoms == 1:
# Skip all tasks except init_geom and conf_energy
# if species is an atom
if tsk not in ('init_geom', 'conf_energy'):
skip = True
ioprinter.info_message('Skipping task for an atom...',
newline=1)
else:
# Skip all tasks except ini_geom
# if (non-TS) species is unstable (zrxn found (i.e. is not None))
if tsk != 'init_geom':
instab, path = filesys.read.instability_transformation(
spc_dct, spc_name, ini_thy_info, save_prefix)
skip = (instab is not None)
if skip:
ioprinter.info_message(
f'Found instability file at path {path}', newline=1)
ioprinter.info_message(
'Skipping task for unstable species...', newline=1)
return skip
def _mod_class(class_typ, rxn_info):
""" Create the object containing the full description of the
reaction class, including its type, spin state, and whether
it is a radical-radical combination.
:param class_typ: reaction class type
:type class_typ: str
:param rxn_info: ???
:tpye rxn_info: ???
"""
# Set the spin of the reaction to high/low
if automol.par.need_spin_designation(class_typ):
ts_mul = rinfo.value(rxn_info, 'tsmult')
high_mul = rinfo.ts_mult(rxn_info, rxn_mul='high')
_spin = 'high-spin' if ts_mul == high_mul else 'low-spin'
else:
_spin = ''
return automol.par.reaction_class_from_data(class_typ, _spin,
rinfo.radrad(rxn_info))
def remove_radrad_ts(obj_queue, spc_dct):
""" Remove TSs who have no information from the queue and
include them in the missing data lists
"""
ioprinter.info_message(
'Removing low-spin radical-radical TS from queue...\n')
new_queue = ()
for obj in obj_queue:
if 'ts_' in obj:
rxn_info = spc_dct[obj]['rxn_info']
ts_mul = rinfo.value(rxn_info, 'tsmult')
high_ts_mul = rinfo.ts_mult(rxn_info, rxn_mul='high')
if rinfo.radrad(rxn_info) and ts_mul != high_ts_mul:
ioprinter.info_message(f'Removing {obj} from queue.')
else:
new_queue += (obj, )
else:
new_queue += (obj, )
return new_queue
def skip_task(spc_dct, spc_name):
""" Should this task be skipped?
:param spc_dct: species dictionary
:type spc_dct: dictionary
:param spc_name: name of species
:type spc_name: string
:rtype skip: boolean
"""
skip = False
# It should be skipped if its radical radical
if 'ts' in spc_name:
rxn_info = spc_dct[spc_name]['rxn_info']
ts_mul = rinfo.value(rxn_info, 'tsmult')
high_ts_mul = rinfo.ts_mult(rxn_info, rxn_mul='high')
if rinfo.radrad(rxn_info) and ts_mul != high_ts_mul:
skip = True
ioprinter.info_message(
'Skipping task because {} is a low-spin radical radical reaction'
.format(spc_name))
return skip
def _mod_class(cls, rxn_info):
""" append additional info to the class
"""
full_cls_str = ''
# Determine the string for radical radical reactions
radrad = rinfo.radrad(rxn_info)
radrad_str = 'radical-radical' if radrad else ''
full_cls_str += radrad_str
# Set the spin of the reaction to high/low
if 'addition' in cls or 'absraction' in cls:
ts_mul = rinfo.value(rxn_info, 'tsmult')
high_mul = rinfo.ts_mult(rxn_info, rxn_mul='high')
spin_str = 'high-spin' if ts_mul == high_mul else 'low-spin'
full_cls_str += ' ' + spin_str
else:
spin_str = ''
# Add the class label
full_cls_str += ' ' + cls
return full_cls_str
def inf_sep_ene(ts_dct, thy_inf_dct, thy_method_dct, mref_params, savefs_dct,
runfs_dct, es_keyword_dct):
""" Determine the total electronic energy of two reacting species that
at infinite separation.
"""
ioprinter.info_message('Calculating the Infinite Separation Energy...')
ioprinter.info_message('')
# Get info from the reactants
rct_info = thy_inf_dct['rct_info']
overwrite = es_keyword_dct['overwrite']
# Get thy_inf_dct stuff
thy_info = thy_inf_dct['runlvl']
var_scn_thy_info = thy_inf_dct['var_scnlvl']
var_sp1_thy_info = thy_inf_dct['var_splvl1']
var_sp2_thy_info = thy_inf_dct['var_splvl2']
hs_var_sp1_thy_info = thy_inf_dct['hs_var_splvl1']
hs_var_sp2_thy_info = thy_inf_dct['hs_var_splvl2']
vscn_method_dct = thy_method_dct['var_scnlvl']
var_sp1_method_dct = thy_method_dct['var_splvl1']
var_sp2_method_dct = thy_method_dct['var_splvl2']
# Get the filesys stuff
rcts_cnf_fs = savefs_dct['rcts_cnf']
vscnlvl_scn_run_fs = runfs_dct['vscnlvl_scn']
vscnlvl_scn_save_fs = savefs_dct['vscnlvl_scn']
run_prefix = runfs_dct['prefix']
# Get kwargs for the calculation
rxn_class = ts_dct['class']
var = (automol.par.is_radrad(rxn_class)
and automol.par.is_low_spin(rxn_class))
if var:
ts_zma, zrxn = ts_dct['zma'], ts_dct['zrxn']
rxn_info = ts_dct['rxn_info']
ts_info = rinfo.ts_info(rxn_info)
high_mult = rinfo.ts_mult(rxn_info, rxn_mul='high')
hs_ts_info = (ts_info[0], ts_info[1], high_mult)
# Build grid and names appropriate for reaction type
names, _, grids, _ = automol.reac.build_scan_info(zrxn,
ts_zma,
var=var)
inf_locs = (names, (grids[1][-1], ))
cas_kwargs = mref_params['var_scnlvl']
_inf_sep_ene = _multiref_inf_sep_ene(hs_ts_info,
ts_zma,
rct_info,
rcts_cnf_fs,
run_prefix,
thy_info,
var_scn_thy_info,
var_sp1_thy_info,
var_sp2_thy_info,
hs_var_sp1_thy_info,
hs_var_sp2_thy_info,
var_sp1_method_dct,
var_sp2_method_dct,
vscnlvl_scn_run_fs,
vscnlvl_scn_save_fs,
inf_locs,
overwrite=overwrite,
**cas_kwargs)
else:
vscn_thy_info = thy_inf_dct['var_scnlvl']
_inf_sep_ene = _singleref_inf_sep_ene(rct_info, thy_info,
vscn_thy_info, rcts_cnf_fs,
run_prefix, vscn_method_dct,
overwrite)
if _inf_sep_ene is not None:
ioprinter.energy(_inf_sep_ene)
else:
ioprinter.warning_message('Infinite separation ene not computed')
return _inf_sep_ene
def _set_thy_inf_dcts(tsname,
ts_dct,
thy_dct,
es_keyword_dct,
run_prefix,
save_prefix,
zma_locs=(0, )):
""" set the theory
"""
rxn_info = ts_dct['rxn_info']
ts_info = rinfo.ts_info(rxn_info)
rct_info = rinfo.rgt_info(rxn_info, 'reacs')
rxn_info = rinfo.sort(rxn_info)
ts_locs = (int(tsname.split('_')[-1]), )
high_mult = rinfo.ts_mult(rxn_info, rxn_mul='high')
# Set the hs info
hs_info = (ts_info[0], ts_info[1], high_mult)
# Initialize the theory objects
ini_thy_info, mod_ini_thy_info = None, None
thy_info, mod_thy_info = None, None
vscnlvl_thy_info, mod_vscnlvl_thy_info = None, None
vsp1lvl_thy_info, mod_vsp1lvl_thy_info = None, None
vsp2lvl_thy_info, mod_vsp2lvl_thy_info = None, None
hs_vscnlvl_thy_info = None
hs_vsp1lvl_thy_info = None
hs_vsp2lvl_thy_info = None
hs_thy_info = None
# Initialize the necessary run filesystem
runlvl_ts_run_fs = None
runlvl_scn_run_fs = None
runlvl_cscn_run_fs = None
vscnlvl_ts_run_fs = None
vscnlvl_scn_run_fs = None
vscnlvl_cscn_run_fs = None
vrctst_run_fs = None
# Initialize the necessary save filesystem
ini_zma_save_fs = None
runlvl_ts_save_fs = None
runlvl_scn_save_fs = None # above cnf filesys, for search scans
runlvl_cscn_save_fs = None # above cnf filesys, for search scans
runlvl_cnf_save_fs = None
vscnlvl_thy_save_fs = None
vscnlvl_ts_save_fs = None
vscnlvl_scn_save_fs = None
vscnlvl_cscn_save_fs = None
vrctst_save_fs = None
runlvl_ts_zma_fs = None
if es_keyword_dct.get('inplvl', None) is not None:
ini_method_dct = thy_dct.get(es_keyword_dct['inplvl'])
ini_thy_info = tinfo.from_dct(ini_method_dct)
mod_ini_thy_info = tinfo.modify_orb_label(ini_thy_info, ts_info)
ini_cnf_run_fs, ini_cnf_save_fs = build_fs(
run_prefix,
save_prefix,
'CONFORMER',
rxn_locs=rxn_info,
ts_locs=ts_locs,
thy_locs=mod_ini_thy_info[1:])
ini_loc_info = filesys.mincnf.min_energy_conformer_locators(
ini_cnf_save_fs, mod_ini_thy_info)
ini_min_cnf_locs, ini_path = ini_loc_info
if ini_path:
ini_zma_save_fs = autofile.fs.zmatrix(
ini_cnf_save_fs[-1].path(ini_min_cnf_locs))
if es_keyword_dct.get('runlvl', None) is not None:
method_dct = thy_dct.get(es_keyword_dct['runlvl'])
thy_info = tinfo.from_dct(method_dct)
mod_thy_info = tinfo.modify_orb_label(thy_info, ts_info)
hs_thy_info = tinfo.modify_orb_label(thy_info, hs_info)
runlvl_cnf_run_fs, runlvl_cnf_save_fs = build_fs(
run_prefix,
save_prefix,
'CONFORMER',
rxn_locs=rxn_info,
ts_locs=ts_locs,
thy_locs=mod_thy_info[1:])
_, runlvl_ts_zma_save_fs = build_fs(run_prefix,
save_prefix,
'ZMATRIX',
rxn_locs=rxn_info,
ts_locs=ts_locs,
thy_locs=mod_thy_info[1:])
runlvl_loc_info = filesys.mincnf.min_energy_conformer_locators(
runlvl_cnf_save_fs, mod_thy_info)
runlvl_min_cnf_locs, _ = runlvl_loc_info
runlvl_cnf_save_fs = (runlvl_cnf_save_fs, runlvl_min_cnf_locs)
runlvl_scn_run_fs, runlvl_scn_save_fs = build_fs(
run_prefix,
save_prefix,
'SCAN',
rxn_locs=rxn_info,
ts_locs=ts_locs,
thy_locs=mod_thy_info[1:],
zma_locs=(0, ))
runlvl_cscn_run_fs, runlvl_cscn_save_fs = build_fs(
run_prefix,
save_prefix,
'CSCAN',
rxn_locs=rxn_info,
ts_locs=ts_locs,
thy_locs=mod_thy_info[1:],
zma_locs=(0, ))
if es_keyword_dct.get('var_scnlvl', None) is not None:
method_dct = thy_dct.get(es_keyword_dct['var_scnlvl'])
vscnlvl_thy_info = tinfo.from_dct(method_dct)
mod_vscnlvl_thy_info = tinfo.modify_orb_label(vscnlvl_thy_info,
ts_info)
hs_vscnlvl_thy_info = tinfo.modify_orb_label(vscnlvl_thy_info, hs_info)
vscnlvl_scn_run_fs, vscnlvl_scn_save_fs = build_fs(
run_prefix,
save_prefix,
'SCAN',
rxn_locs=rxn_info,
ts_locs=ts_locs,
thy_locs=mod_thy_info[1:],
zma_locs=(0, ))
vscnlvl_cscn_run_fs, vscnlvl_cscn_save_fs = build_fs(
run_prefix,
save_prefix,
'CSCAN',
rxn_locs=rxn_info,
ts_locs=ts_locs,
thy_locs=mod_thy_info[1:],
zma_locs=(0, ))
vrctst_run_fs, vrctst_save_fs = build_fs(run_prefix,
save_prefix,
'VRCTST',
rxn_locs=rxn_info,
ts_locs=ts_locs,
thy_locs=mod_thy_info[1:])
if es_keyword_dct.get('var_splvl1', None) is not None:
method_dct = thy_dct.get(es_keyword_dct['var_scnlvl1'])
vsplvl1_thy_info = tinfo.from_dct(method_dct)
mod_vsplvl1_thy_info = tinfo.modify_orb_label(
vsplvl1_thy_info, ts_info)
hs_vsplvl1_thy_info = tinfo.modify_orb_label(
vsplvl1_thy_info, hs_info)
if es_keyword_dct.get('var_splvl2', None) is not None:
method_dct = thy_dct.get(es_keyword_dct['var_scnlvl2'])
vsplvl2_thy_info = tinfo.from_dct(method_dct)
mod_vsplvl2_thy_info = tinfo.modify_orb_label(
vsplvl2_thy_info, ts_info)
hs_vsplvl2_thy_info = tinfo.modify_orb_label(
vsplvl2_thy_info, hs_info)
# Get the conformer filesys for the reactants
_rcts_cnf_fs = rcts_cnf_fs(rct_info, thy_dct, es_keyword_dct, run_prefix,
save_prefix)
thy_inf_dct = {
'inplvl': ini_thy_info,
'runlvl': thy_info,
'var_scnlvl': vscnlvl_thy_info,
'var_splvl1': vsp1lvl_thy_info,
'var_splvl2': vsp2lvl_thy_info,
'mod_inplvl': mod_ini_thy_info,
'mod_runlvl': mod_thy_info,
'mod_var_scnlvl': mod_vscnlvl_thy_info,
'mod_var_splvl1': mod_vsp1lvl_thy_info,
'mod_var_splvl2': mod_vsp2lvl_thy_info,
'hs_var_scnlvl': hs_vscnlvl_thy_info,
'hs_var_splvl1': hs_vsp1lvl_thy_info,
'hs_var_splvl2': hs_vsp2lvl_thy_info,
'hs_runlvl': hs_thy_info
}
runfs_dct = {
'runlvl_scn_fs': runlvl_scn_run_fs,
'runlvl_cscn_fs': runlvl_cscn_run_fs,
'runlvl_cnf_fs': runlvl_cnf_run_fs,
'vscnlvl_ts_fs': vscnlvl_ts_run_fs,
'vscnlvl_scn_fs': vscnlvl_scn_run_fs,
'vscnlvl_cscn_fs': vscnlvl_cscn_run_fs,
'vrctst_fs': vrctst_run_fs,
}
savefs_dct = {
'inilvl_zma_fs': ini_zma_save_fs,
'runlvl_scn_fs': runlvl_scn_save_fs,
'runlvl_cscn_fs': runlvl_cscn_save_fs,
'runlvl_cnf_fs': runlvl_cnf_save_fs,
'vscnlvl_scn_fs': vscnlvl_scn_save_fs,
'vscnlvl_cscn_fs': vscnlvl_cscn_save_fs,
'vrctst_fs': vrctst_save_fs,
'rcts_cnf_fs': _rcts_cnf_fs,
'runlvl_ts_zma_fs': runlvl_ts_zma_save_fs
}
return thy_inf_dct, runfs_dct, savefs_dct
def thy_dcts(tsname, ts_dct, thy_dct, es_keyword_dct,
run_prefix, save_prefix):
""" set the theory
"""
# Get transition state info
ts_zma = ts_dct['zma']
aspace = ts_dct['active']
# Set reaction info
rxn_info = ts_dct['rxn_info']
ts_info = rinfo.ts_info(rxn_info)
rct_info = rinfo.rgt_info(rxn_info, 'reacs')
rxn_info_sort = rinfo.sort(rxn_info)
# Set the high-sping ts info
high_mult = rinfo.ts_mult(rxn_info, rxn_mul='high')
hs_info = (ts_info[0], ts_info[1], high_mult)
# Set the filesystem locs
ts_locs = (int(tsname.split('_')[-1]),)
zma_locs = (ts_dct.get('zma_idx', 0),)
# Initialize the theory objects
ini_thy_info, mod_ini_thy_info = None, None
thy_info, mod_thy_info = None, None
vscnlvl_thy_info, mod_vscnlvl_thy_info = None, None
vsp1lvl_thy_info, mod_vsp1lvl_thy_info = None, None
vsp2lvl_thy_info, mod_vsp2lvl_thy_info = None, None
hs_vscnlvl_thy_info = None
hs_vsp1lvl_thy_info = None
hs_vsp2lvl_thy_info = None
hs_thy_info = None
# Method dicts
ini_method_dct = None
run_method_dct = None
vscn_method_dct = None
vsp1_method_dct = None
vsp2_method_dct = None
# Multireference Params
inplvl_mref_params = {}
runlvl_mref_params = {}
vscn_mref_params = {}
vsp1_mref_params = {}
vsp2_mref_params = {}
# Initialize the necessary run filesystem
runlvl_scn_run_fs = None
runlvl_cscn_run_fs = None
vscnlvl_ts_run_fs = None
vscnlvl_scn_run_fs = None
vscnlvl_cscn_run_fs = None
vrctst_run_fs = None
# Initialize the necessary save filesystem
inplvl_cnf_save_fs = None
runlvl_scn_save_fs = None # above cnf filesys, for search scans
runlvl_cscn_save_fs = None # above cnf filesys, for search scans
runlvl_cnf_save_fs = None
vscnlvl_scn_save_fs = None
vscnlvl_cscn_save_fs = None
vrctst_save_fs = None
if es_keyword_dct.get('inplvl', None) is not None:
ini_method_dct = thy_dct.get(es_keyword_dct['inplvl'])
ini_thy_info = tinfo.from_dct(ini_method_dct)
mod_ini_thy_info = tinfo.modify_orb_label(
ini_thy_info, ts_info)
# Conformer Layer for saddle point structures
_, inplvl_cnf_save_fs = build_fs(
run_prefix, save_prefix, 'CONFORMER',
rxn_locs=rxn_info_sort, ts_locs=ts_locs,
thy_locs=mod_ini_thy_info[1:])
inplvl_loc_info = filesys.mincnf.min_energy_conformer_locators(
inplvl_cnf_save_fs, mod_thy_info)
inplvl_min_cnf_locs, _ = inplvl_loc_info
inplvl_cnf_save_tuple = (inplvl_cnf_save_fs, inplvl_min_cnf_locs)
if elstruct.par.Method.is_multiref(ini_thy_info[1]):
inplvl_mref_params = multireference_calculation_parameters(
ts_zma, ts_info, hs_info,
aspace, mod_ini_thy_info, rxn_info=rxn_info)
if es_keyword_dct.get('runlvl', None) is not None:
run_method_dct = thy_dct.get(es_keyword_dct['runlvl'])
thy_info = tinfo.from_dct(run_method_dct)
mod_thy_info = tinfo.modify_orb_label(
thy_info, ts_info)
hs_thy_info = tinfo.modify_orb_label(
thy_info, hs_info)
# Conformer Layer for saddle point structures
runlvl_cnf_run_fs, runlvl_cnf_save_fs = build_fs(
run_prefix, save_prefix, 'CONFORMER',
rxn_locs=rxn_info_sort, ts_locs=ts_locs,
thy_locs=mod_thy_info[1:])
runlvl_loc_info = filesys.mincnf.min_energy_conformer_locators(
runlvl_cnf_save_fs, mod_thy_info)
runlvl_min_cnf_locs, _ = runlvl_loc_info
runlvl_cnf_save_tuple = (runlvl_cnf_save_fs, runlvl_min_cnf_locs)
# TS/IDX/Z Layer used for coordinate scans (perhaps for guesses)
_, runlvl_z_save_fs = build_fs(
run_prefix, save_prefix, 'ZMATRIX',
rxn_locs=rxn_info_sort, ts_locs=ts_locs,
thy_locs=mod_thy_info[1:])
runlvl_scn_run_fs, runlvl_scn_save_fs = build_fs(
run_prefix, save_prefix, 'SCAN',
rxn_locs=rxn_info_sort, ts_locs=ts_locs,
thy_locs=mod_thy_info[1:], zma_locs=zma_locs)
runlvl_cscn_run_fs, runlvl_cscn_save_fs = build_fs(
run_prefix, save_prefix, 'CSCAN',
rxn_locs=rxn_info_sort, ts_locs=ts_locs,
thy_locs=mod_thy_info[1:], zma_locs=zma_locs)
if elstruct.par.Method.is_multiref(thy_info[1]):
runlvl_mref_params = multireference_calculation_parameters(
ts_zma, ts_info, hs_info,
aspace, mod_thy_info, rxn_info=rxn_info)
if es_keyword_dct.get('var_scnlvl', None) is not None:
vscn_method_dct = thy_dct.get(es_keyword_dct['var_scnlvl'])
vscnlvl_thy_info = tinfo.from_dct(vscn_method_dct)
mod_vscnlvl_thy_info = tinfo.modify_orb_label(
vscnlvl_thy_info, ts_info)
hs_vscnlvl_thy_info = tinfo.modify_orb_label(
vscnlvl_thy_info, hs_info)
vscnlvl_scn_run_fs, vscnlvl_scn_save_fs = build_fs(
run_prefix, save_prefix, 'SCAN',
rxn_locs=rxn_info_sort, ts_locs=ts_locs,
thy_locs=mod_vscnlvl_thy_info[1:], zma_locs=zma_locs)
vscnlvl_cscn_run_fs, vscnlvl_cscn_save_fs = build_fs(
run_prefix, save_prefix, 'CSCAN',
rxn_locs=rxn_info_sort, ts_locs=ts_locs,
thy_locs=mod_vscnlvl_thy_info[1:], zma_locs=zma_locs)
vrctst_run_fs, vrctst_save_fs = build_fs(
run_prefix, save_prefix, 'VRCTST',
rxn_locs=rxn_info_sort, ts_locs=ts_locs,
thy_locs=mod_vscnlvl_thy_info[1:])
if elstruct.par.Method.is_multiref(vscnlvl_thy_info[1]):
vscn_mref_params = multireference_calculation_parameters(
ts_zma, ts_info, hs_info,
aspace, mod_vscnlvl_thy_info, rxn_info=rxn_info)
if es_keyword_dct.get('var_splvl1', None) is not None:
vsp1_method_dct = thy_dct.get(es_keyword_dct['var_splvl1'])
vsp1lvl_thy_info = tinfo.from_dct(vsp1_method_dct)
mod_vsp1lvl_thy_info = tinfo.modify_orb_label(
vsp1lvl_thy_info, ts_info)
hs_vsp1lvl_thy_info = tinfo.modify_orb_label(
vsp1lvl_thy_info, hs_info)
if elstruct.par.Method.is_multiref(vsp1lvl_thy_info[1]):
vsp1_mref_params = multireference_calculation_parameters(
ts_zma, ts_info, hs_info,
aspace, mod_vsp1lvl_thy_info, rxn_info=rxn_info)
if es_keyword_dct.get('var_splvl2', None) is not None:
vsp2_method_dct = thy_dct.get(es_keyword_dct['var_splvl2'])
vsp2lvl_thy_info = tinfo.from_dct(vsp2_method_dct)
mod_vsp2lvl_thy_info = tinfo.modify_orb_label(
vsp2lvl_thy_info, ts_info)
hs_vsp2lvl_thy_info = tinfo.modify_orb_label(
vsp2lvl_thy_info, hs_info)
if elstruct.par.Method.is_multiref(vsp2lvl_thy_info[1]):
vsp2_mref_params = multireference_calculation_parameters(
ts_zma, ts_info, hs_info,
aspace, mod_vsp2lvl_thy_info, rxn_info=rxn_info)
# Get the conformer filesys for the reactants
_rcts_cnf_fs = rcts_cnf_fs(rct_info, ini_thy_info, run_prefix, save_prefix)
if _rcts_cnf_fs is None:
_rcts_cnf_fs = rcts_cnf_fs(rct_info, thy_info, run_prefix, save_prefix)
thy_inf_dct = {
'inplvl': ini_thy_info,
'runlvl': thy_info,
'var_scnlvl': vscnlvl_thy_info,
'var_splvl1': vsp1lvl_thy_info,
'var_splvl2': vsp2lvl_thy_info,
'mod_inplvl': mod_ini_thy_info,
'mod_runlvl': mod_thy_info,
'mod_var_scnlvl': mod_vscnlvl_thy_info,
'mod_var_splvl1': mod_vsp1lvl_thy_info,
'mod_var_splvl2': mod_vsp2lvl_thy_info,
'hs_var_scnlvl': hs_vscnlvl_thy_info,
'hs_var_splvl1': hs_vsp1lvl_thy_info,
'hs_var_splvl2': hs_vsp2lvl_thy_info,
'hs_runlvl': hs_thy_info,
'rct_info': rct_info
}
thy_method_dct = {
'inplvl': ini_method_dct,
'runlvl': run_method_dct,
'var_scnlvl': vscn_method_dct,
'var_splvl1': vsp1_method_dct,
'var_splvl2': vsp2_method_dct,
}
mref_params_dct = {
'inplvl': inplvl_mref_params,
'runlvl': runlvl_mref_params,
'var_scnlvl': vscn_mref_params,
'var_splvl1': vsp1_mref_params,
'var_splvl2': vsp2_mref_params,
}
runfs_dct = {
'runlvl_scn': runlvl_scn_run_fs,
'runlvl_cscn': runlvl_cscn_run_fs,
'runlvl_cnf': runlvl_cnf_run_fs,
'vscnlvl_ts': vscnlvl_ts_run_fs,
'vscnlvl_scn': vscnlvl_scn_run_fs,
'vscnlvl_cscn': vscnlvl_cscn_run_fs,
'vrctst': vrctst_run_fs,
'prefix': run_prefix
}
savefs_dct = {
'runlvl_scn': runlvl_scn_save_fs,
'runlvl_cscn': runlvl_cscn_save_fs,
'runlvl_ts_zma': runlvl_z_save_fs,
'inplvl_cnf_tuple': inplvl_cnf_save_tuple,
'runlvl_cnf_tuple': runlvl_cnf_save_tuple,
'vscnlvl_scn': vscnlvl_scn_save_fs,
'vscnlvl_cscn': vscnlvl_cscn_save_fs,
'vrctst': vrctst_save_fs,
'rcts_cnf': _rcts_cnf_fs,
'prefix': save_prefix
}
return (thy_inf_dct, thy_method_dct,
mref_params_dct,
runfs_dct, savefs_dct)