def contains(cls, name):
""" does this parameter class contain this value?
"""
name = standard_case(name)
names = pclass.all_values(cls)
# names = [row for row in pclass.all_values(cls)]
return name in names
def program_bases(prog):
""" list the methods available for a given program
"""
prog = standard_case(prog)
return {
row[0]: row[1][prog]
for row in pclass.all_values(Basis) if prog in row[1]
}
def program_methods_info(prog):
""" list the methods available for a given program, with their information
"""
prog = standard_case(prog)
return {
row[0]: row[1][prog]
for row in pclass.all_values(Method) if prog in row[1]
}
def program_methods_info(prog):
""" List methods available for a given program, with their information.
:param prog: electronic structure program name
:type prog: str
:rtype: dict[str: str]
"""
prog = standard_case(prog)
return {row[0]: row[1][prog] for row in pclass.all_values(Method)
if prog in row[1]}
def program_bases(prog):
""" List basis sets available for a given program.
:param prog: electronic structure program name
:type prog: str
:rtype: dict[str: str]
"""
prog = standard_case(prog)
return {row[0]: row[1][prog] for row in pclass.all_values(Basis)
if prog in row[1]}
def contains(cls, name):
""" Assess if provided basis set is a part of this class.
:param cls: class object
:type cls: obj
:param name: name of basis set
:type name: str
"""
name = standard_case(name)
names = [row[0] for row in pclass.all_values(cls)]
return name in names
def is_multiref(cls, name):
""" Assess if a method is a multi-reference correlated method.
:param cls: class object
:type cls: obj
:param name: name of method
:type name: str
"""
name = standard_case(name)
multiref_names = [row[0] for row in pclass.all_values(cls.MultiRef)]
return name in multiref_names
def is_correlated(cls, name):
""" Assess if a method is a single-reference correlated method.
:param cls: class object
:type cls: obj
:param name: name of method
:type name: str
"""
name = standard_case(name)
corr_names = [row[0] for row in pclass.all_values(cls.Corr)]
return name in corr_names
def is_standard_dft(cls, name):
""" Assess if a method corresponds to a density functional
currently defined in elstruct.
:param cls: class object
:type cls: obj
:param name: name of method
:type name: str
"""
name = standard_case(name)
dft_names = [row[0] for row in pclass.all_values(cls.Dft)]
return name in dft_names
def programs():
""" list the available electronic structure backend programs
"""
return pclass.all_values(Program)
def is_standard_dft(cls, name):
""" is this a DFT method?
"""
name = standard_case(name)
dft_names = [row[0] for row in pclass.all_values(cls.Dft)]
return name in dft_names
def is_casscf(cls, name):
""" is the method casscf or post-casscf?
"""
name = standard_case(name)
multiref_names = [row[0] for row in pclass.all_values(cls.MultiRef)]
return Method.MultiRef.CASSCF in multiref_names
def is_multiref(cls, name):
""" is this a mulitreference method?
"""
name = standard_case(name)
multiref_names = [row[0] for row in pclass.all_values(cls.MultiRef)]
return name in multiref_names
def is_correlated(cls, name):
""" is this a single-reference correlated method?
"""
name = standard_case(name)
corr_names = [row[0] for row in pclass.all_values(cls.Corr)]
return name in corr_names
def programs():
""" List all electronic structure backend programs that are supported.
"""
print(pclass.all_values(Program))
return pclass.all_values(Program)
