def energy(method, output_str):
""" Reads the the total electronic energy from the output file string.
Returns the energy in Hartrees.
:param method: electronic structure method to read
:type method: str
:param output_str: string of the program's output file
:type output_str: str
:rtype: float
"""
# Parse the method and lists
core_method, pfxs = Method.evaluate_method_type(method)
full_method = (core_method, frozenset(pfxs))
assert full_method in method_list()
# Get the appropriate reader and call it
if Method.is_nonstandard_dft(core_method):
if core_method not in DOUB_HYB_DFT:
energy_reader = _dft_energy
else:
energy_reader = _doub_hyb_dft_energy
else:
energy_reader = ENERGY_READER_DCT[full_method]
return energy_reader(output_str)
def energy(method, output_str):
""" get total energy from output
"""
# Parse the method and lists
core_method, pfxs = Method.evaluate_method_type(method)
full_method = (core_method, frozenset(pfxs))
assert full_method in method_list()
# Get the appropriate reader and call it
if Method.is_nonstandard_dft(method):
energy_reader = _scf_energy
else:
energy_reader = ENERGY_READER_DCT[method]
return energy_reader(output_str)
def energy(method, output_str):
""" Reads the the total electronic energy from the output file string.
Returns the energy in Hartrees.
:param method: electronic structure method to read
:type method: str
:param output_str: string of the program's output file
:type output_str: str
:rtype: float
"""
# Parse the method and lists
core, pfxs = Method.evaluate_method_type(method)
_method = (core, frozenset(pfxs))
assert _method in method_list()
# First try and grab the energy printed at the end of the file
ene = _end_file_energy(output_str)
# If no energy is found, get the appropriate reader and call it
if ene is None:
energy_reader = ENERGY_READER_DCT[_method]
ene = energy_reader(output_str)
return ene
def energy(method, output_string):
""" get total energy from output
"""
# Parse the method and lists
core_method, pfxs = Method.evaluate_method_type(method)
full_method = (core_method, frozenset(pfxs))
assert full_method in method_list()
# get the appropriate reader and call it
energy_reader = ENERGY_READER_DCT[full_method]
return energy_reader(output_string)
def energy(method, output_str):
""" Reads the the total electronic energy from the output file string.
Returns the energy in Hartrees.
:param method: electronic structure method to read
:type method: str
:param output_str: string of the program's output file
:type output_str: str
:rtype: float
"""
# Parse the method and lists
core_method, pfxs = Method.evaluate_method_type(method)
_method = (core_method, frozenset(pfxs))
assert _method in method_list()
# Get the appropriate reader and call it
energy_reader = ENERGY_READER_DCT[method]
return energy_reader(output_str)
def program_method_names(prog, method, basis, mult, orb_restricted):
""" Sets all the names of all the components of a theoretical method
to those specific to the program of interest so that a proper input
file can be written.
:param prog: electronic structure program to use as a backend
:type prog: str
:param method: electronic structure method
:type method: str
:param basis: basis set
:type basis: str
:param mult: spin multiplicity
:type mult: int
:param orb_restricted: parameter designating if restriced refrence used
:type orb_restricted: bool
:rtype: (str, str, str)
"""
# Set the singlet variable used by prog_method
singlet = (mult == 1)
# Determine the reference for the given method
prog_reference = _reference(prog, method, mult, orb_restricted)
# Determine the method
if Method.is_casscf(method):
prog_method = prog_reference
elif method == Method.HF[0]:
if prog in (Program.GAUSSIAN09, Program.GAUSSIAN16):
prog_method = prog_reference
else:
prog_method = program_method_name(prog, method, singlet=singlet)
else:
prog_method = program_method_name(prog, method, singlet=singlet)
# core_prog_method, mod = elstruct.Method.evaluate_method_type(prog_method)
# Set the basis
prog_basis = program_basis_name(prog, basis)
return prog_method, prog_reference, prog_basis
def _reference(prog, method, mult, orb_restricted):
""" Determine the string for what the Hartree-Fock or Kohn-Sham
reference should be based on the electronic structure method
and electronic structure program is.
:param prog: electronic structure program to use as a backend
:type prog: str
:param method: electronic structure method
:type method: str
:param mult: spin multiplicity
:type mult: int
:param orb_restricted: parameter designating if restriced refrence used
:type orb_restricted: bool
:rtype: str
"""
# Need a multiref version
if Method.is_dft(method):
reference = _dft_reference(prog, orb_restricted)
elif method == Method.HF[0]:
reference = _hf_reference(prog, mult, orb_restricted)
else:
reference = _corr_reference(prog, mult, orb_restricted)
return reference
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()))
def energy(method, output_str):
""" get total energy from output