def methods(prog):
""" list of available electronic structure methods
:param prog: the electronic structure program to use as a backend
:type prog: str
"""
return par.program_methods(prog)
app.escape('E(CCSD(T))'), '...'])
)
return ene
# A dictionary of functions for reading the energy from the output, by method
ENERGY_READER_DCT = {
(Method.HF[0], frozenset({})): _scf_energy,
(Method.Corr.MP2[0], frozenset({})): _mp2_energy,
(Method.Corr.CCSD[0], frozenset({})): _ccsd_energy,
(Method.Corr.CCSD_T[0], frozenset({})): _ccsd_t_energy,
}
# Add DFT methods to the reader dictionary
METHODS = program_methods(PROG)
for METHOD in METHODS:
if Method.is_standard_dft(METHOD):
ENERGY_READER_DCT[(METHOD, frozenset({}))] = _scf_energy
# Add DFT methods to the reader dictionary
READ_METHODS = set(method[0] for method in ENERGY_READER_DCT)
assert READ_METHODS <= set(METHODS)
def method_list():
""" Constructs a list of available electronic structure methods.
"""
return tuple(sorted(ENERGY_READER_DCT.keys()))