import re
from gvasp.common.descriptor import TypeDescriptor, ValueDescriptor, IntegerLeftDescriptor, TypeListDescriptor, \
IntegerLeftRealRightDescriptor
[docs]def logic(value: str):
"""transform str to bool"""
if re.findall("F", value.upper()):
return False
elif re.findall("T", value.upper()):
return True
else:
raise ValueError(f"`{value}` can't transform to <class bool>")
[docs]def bool_str(value):
"""transform str to (bool, str)"""
if value.upper() == ".FALSE.":
return False
elif value.upper() == ".TRUE.":
return True
else:
return value
[docs]def str_prec(value):
"""transform PREC optional values to ['Low', 'Medium', 'High', 'Normal', 'Single', 'Accurate']"""
if re.match("L", value.upper()):
return "Low"
elif re.match("M", value.upper()):
return "Medium"
elif re.match("H", value.upper()):
return "High"
elif re.match("N", value.upper()):
return "Normal"
elif re.match("S", value.upper()):
return "Single"
elif re.match("A", value.upper()):
return "Accurate"
else:
raise ValueError(f"`{value}` can't transform to ['Low', 'Medium', 'High', 'Normal', 'Single', 'Accurate']")
[docs]def list_mag(value):
"""transform MAGMOM in n*m format to list"""
return value
[docs]def int_float(value):
"""transform str to int (value<0) or float (value>0)"""
return float(value) if float(value) > 0 else int(float(value))
[docs]def list_int(values):
"""transform str to List[int]"""
return list(map(int, values.split()))
[docs]def list_float(values):
"""transform str to List[float]"""
return list(map(float, values.split()))
[docs]class Parameter(object):
"""
Parameters manager, register parameter && check theirs type
"""
SYSTEM = TypeDescriptor('SYSTEM', str)
PREC = ValueDescriptor('PREC', ['Low', 'Medium', 'High', 'Normal', 'Single', 'Accurate'])
ISTART = ValueDescriptor("ISTART", [0, 1, 2, 3])
IBRION = ValueDescriptor("IBRION", [-1, 0, 1, 2, 3, 5, 6, 7, 8, 44])
NSW = TypeDescriptor("NSW", int)
ISIF = ValueDescriptor("ISIF", [0, 1, 2, 3, 4, 5, 6, 7])
ENCUT = TypeDescriptor("ENCUT", float)
NELM = TypeDescriptor("NELM", int)
NELMIN = TypeDescriptor("NELMIN", int)
EDIFF = TypeDescriptor("EDIFF", float)
EDIFFG = TypeDescriptor("EDIFFG", float)
GGA = ValueDescriptor("GGA", ['CA', 'PZ', 'VW', 'HL', 'WI', 'LIBXC', 'LI', '91', 'PE', 'RE', 'RP', 'PS', 'AM', 'B3',
'B5', 'BF', 'OR', 'BO', 'MK', 'ML', 'CX'])
ISPIN = ValueDescriptor("ISPIN", [1, 2])
LWAVE = TypeDescriptor('LWAVE', bool)
LCHARG = TypeDescriptor('LCHARG', bool)
LREAL = ValueDescriptor("LREAL", [False, 'Auto', 'A', 'On', 'O', True])
ALGO = ValueDescriptor("ALGO", ['Normal', 'VeryFast', 'Fast', 'Conjugate', 'All', 'Damped', 'Subrot', 'Eigenval',
'Exact', 'None', 'Nothing', 'CHI', 'G0W0', 'GW0', 'GW', 'scGW0', 'scGW', 'G0W0R',
'GW0R', 'GWR', 'scGW0R', 'scGWR', 'ACFDT', 'RPA', 'ACFDTR', 'RPAR', 'BSE', 'TDHF'])
ISMEAR = IntegerLeftDescriptor("ISMEAR", -5)
SIGMA = TypeDescriptor('SIGMA', float)
AMIX = TypeDescriptor('AMIX', float)
BMIX = TypeDescriptor('BMIX', float)
AMIX_MAG = TypeDescriptor('AMIX_MAG', float)
BMIX_MAG = TypeDescriptor('BMIX_MAG', float)
LDAU = TypeDescriptor('LDAU', bool)
LDAUTYPE = ValueDescriptor("LDAUTYPE", [1, 2, 4])
LDAUL = TypeListDescriptor('LDAUL', int)
LDAUU = TypeListDescriptor('LDAUU', float)
LDAUJ = TypeListDescriptor('LDAUJ', float)
LDAUPRINT = ValueDescriptor("LDAUPRINT", [0, 1, 2])
LMAXMIX = TypeDescriptor("LMAXMIX", int)
NPAR = TypeDescriptor("NPAR", int)
LAECHG = TypeDescriptor("LAECHG", bool)
POTIM = TypeDescriptor("POTIM", float)
ISYM = ValueDescriptor("ISYM", [-1, 0, 1, 2, 3])
ICHAIN = ValueDescriptor("ICHAIN", [0, 1, 2, 3])
DdR = TypeDescriptor("DdR", float)
DRotMax = TypeDescriptor("DRotMax", int)
DFNMin = TypeDescriptor('DFNMin', float)
DFNMax = TypeDescriptor('DFNMax', float)
IOPT = ValueDescriptor('IOPT', [0, 1, 2, 3, 4, 7])
ICHARG = ValueDescriptor('ICHARG', [0, 1, 2, 4, 11, 12])
LORBIT = ValueDescriptor("LORBIT", [0, 1, 2, 5, 10, 11, 12, 13, 14])
NEDOS = TypeDescriptor('NEDOS', int)
NFREE = TypeDescriptor('NFREE', int)
SMASS = IntegerLeftRealRightDescriptor("SMASS", -3)
MDALGO = ValueDescriptor('MDALGO', [0, 1, 2, 3, 11, 21, 13])
TEBEG = TypeDescriptor('TEBEG', float)
TEEND = TypeDescriptor('TEEND', float)
SPRING = TypeDescriptor('SPRING', float)
LCLIMB = TypeDescriptor('LCLIMB', bool)
MAXMOVE = TypeDescriptor('MAXMOVE', float)
IMAGES = TypeDescriptor('IMAGES', int)
LPARD = TypeDescriptor('LPARD', bool)
NBMOD = TypeDescriptor('NBMOD', int)
EINT = TypeDescriptor('EINT', float)
LSEPB = TypeDescriptor('LSEPB', bool)
LSEPK = TypeDescriptor('LSEPK', bool)
IVDW = ValueDescriptor("IVDW", [0, 1, 10, 11, 12, 2, 20, 21, 202, 4])
LSOL = TypeDescriptor('LSOL', bool)
EB_K = TypeDescriptor('EB_K', float)
LVHAR = TypeDescriptor('LVHAR', bool)
NELECT = TypeDescriptor('NELECT', float)
NSIM = TypeDescriptor('NSIM', int)
MAGMOM = TypeDescriptor('MAGMOM', list)
LHFCALC = TypeDescriptor('LHFCALC', bool)
HFSCREEN = TypeDescriptor('HFSCREEN', float)
TIME = TypeDescriptor('TIME', float)
PRECFOCK = ValueDescriptor('PRECFOCK', ['Normal', 'Accurate', 'Fast', 'Medium', 'Single', 'Low'])
_type_trans = {"_strParam":
{'func': str,
'name': ['SYSTEM', 'GGA', 'ALGO', 'PRECFOCK'],
},
"_PRECParam":
{'func': str_prec,
'name': ['PREC', ],
},
"_MAGParam":
{'func': list_mag,
'name': ['MAGMOM', ]},
"_intParam":
{'func': int,
'name': ['ISTART', 'IBRION', 'NSW', 'ISIF', 'NELM', 'NELMIN', 'ISPIN', 'ISMEAR', 'LDAUTYPE',
'LDAUPRINT', 'LMAXMIX', 'NPAR', 'ISYM', 'ICHAIN', 'DRotMax', 'IOPT', 'ICHARG',
'LORBIT', 'NEDOS', 'NFREE', 'MDALGO', 'IMAGES', 'NBMOD', "IVDW", "NSIM"]
},
"_floatParam":
{'func': float,
'name': ['ENCUT', 'EDIFF', 'EDIFFG', 'SIGMA', 'AMIX', 'BMIX', 'AMIX_MAG', 'BMIX_MAG', 'POTIM',
'DdR', 'DFNMin', 'DFNMax', 'TEBEG', 'TEEND', 'SPRING', 'MAXMOVE', 'EINT', 'NELECT',
'EB_K', 'HFSCREEN', 'TIME'],
},
"_bool_Param":
{'func': logic,
'name': ['LWAVE', 'LCHARG', 'LDAU', 'LAECHG', 'LCLIMB', 'LPARD', 'LSEPB', 'LSEPK', 'LSOL',
'LVHAR', 'LHFCALC'],
},
"_bool_str_Param":
{'func': bool_str,
'name': ['LREAL'],
},
"_int_float_Param":
{'func': int_float,
'name': ['SMASS'],
},
"_list_int_Param":
{'func': list_int,
'name': ['LDAUL'],
},
"_list_float_Param":
{'func': list_float,
'name': ['LDAUU', 'LDAUJ'],
}
}
_baseParam = ('SYSTEM', 'PREC', 'ISTART', 'ISYM', 'ENCUT', 'NELM', 'NELMIN', 'EDIFF', 'EDIFFG', 'ISPIN', 'MAGMOM',
'GGA', 'LWAVE', 'NPAR',)
_scfParam = ('AMIX', 'BMIX', 'AMIX_MAG', 'BMIX_MAG', 'NSIM')
_optParam = ('IBRION', 'NSW', 'POTIM', 'ISIF',)
_mdParam = ('SMASS', 'MDALGO', 'TEBEG', 'TEEND')
_chgParam = ('LAECHG', 'LCHARG', 'LREAL', 'ALGO', 'ISMEAR', 'SIGMA', 'NELECT')
_dosParam = ('ICHARG', 'LORBIT', 'NEDOS')
_freqParam = ('NFREE',)
_stmParam = ('LPARD', 'NBMOD', 'EINT', 'LSEPB', 'LSEPK')
_vtstParam = ('ICHAIN', 'IOPT',)
_nebParam = ('SPRING', 'LCLIMB', 'MAXMOVE', 'IMAGES')
_dimerParam = ('DdR', 'DRotMax', 'DFNMin', 'DFNMax')
_plusUParam = ('LDAU', 'LDAUTYPE', 'LDAUL', 'LDAUU', 'LDAUJ', 'LDAUPRINT', 'LMAXMIX')
_vdwParam = ('IVDW',)
_solParam = ('LSOL', 'EB_K')
_wfParam = ('LVHAR',)
_hseParam = ('LHFCALC', 'HFSCREEN', 'TIME', 'PRECFOCK')