def get_force_sets(interface_mode,
num_atoms,
num_displacements,
force_filenames,
disp_filename=None,
verbose=True):
if interface_mode is None or interface_mode == 'vasp':
from phonopy.interface.vasp import parse_set_of_forces
elif interface_mode == 'abinit':
from phonopy.interface.abinit import parse_set_of_forces
elif interface_mode == 'qe':
from phonopy.interface.qe import parse_set_of_forces
elif interface_mode == 'elk':
from phonopy.interface.elk import parse_set_of_forces
elif interface_mode == 'siesta':
from phonopy.interface.siesta import parse_set_of_forces
elif interface_mode == 'cp2k':
from phonopy.interface.cp2k import parse_set_of_forces
elif interface_mode == 'crystal':
from phonopy.interface.crystal import parse_set_of_forces
elif interface_mode == 'dftbp':
from phonopy.interface.dftbp import parse_set_of_forces
elif interface_mode == 'turbomole':
from phonopy.interface.turbomole import parse_set_of_forces
elif interface_mode == 'aims':
from phonopy.interface.aims import parse_set_of_forces
else:
return []
force_sets = parse_set_of_forces(num_atoms,
force_filenames,
verbose=verbose)
return force_sets
def write_force_constants_to_file_path(initial_structure, phonopy_inputs,
vasp_xml_file_paths_list, file_path):
"""
Writes the phonopy-calculated force constants to file_path
"""
phonon = get_initialized_phononopy_instance(initial_structure,
phonopy_inputs)
sets_of_forces = parse_set_of_forces(
num_atoms=get_supercell_atom_count(initial_structure, phonopy_inputs),
forces_filenames=vasp_xml_file_paths_list)
phonon.produce_force_constants(sets_of_forces)
write_FORCE_CONSTANTS(phonon.get_force_constants(), filename=file_path)
def get_force_sets_wien2k(num_displacements,
force_filenames,
disp_filename,
supercell,
disp_dataset,
wien2k_P1_mode=False,
symmetry_tolerance=None,
verbose=False):
from phonopy.interface.wien2k import parse_set_of_forces
disps, _ = get_displacements_and_forces(disp_dataset)
force_sets = parse_set_of_forces(disps,
force_filenames,
supercell,
wien2k_P1_mode=wien2k_P1_mode,
symmetry_tolerance=symmetry_tolerance,
verbose=verbose)
return force_sets
def get_force_sets(
interface_mode,
num_atoms,
force_filenames,
verbose=True,
):
"""Read calculator output files and parse force sets.
Note
----
Wien2k output is treated by ``get_force_sets_wien2k``.
"""
if interface_mode is None or interface_mode == "vasp":
from phonopy.interface.vasp import parse_set_of_forces
elif interface_mode == "abinit":
from phonopy.interface.abinit import parse_set_of_forces
elif interface_mode == "qe":
from phonopy.interface.qe import parse_set_of_forces
elif interface_mode == "elk":
from phonopy.interface.elk import parse_set_of_forces
elif interface_mode == "siesta":
from phonopy.interface.siesta import parse_set_of_forces
elif interface_mode == "cp2k":
from phonopy.interface.cp2k import parse_set_of_forces
elif interface_mode == "crystal":
from phonopy.interface.crystal import parse_set_of_forces
elif interface_mode == "dftbp":
from phonopy.interface.dftbp import parse_set_of_forces
elif interface_mode == "turbomole":
from phonopy.interface.turbomole import parse_set_of_forces
elif interface_mode == "aims":
from phonopy.interface.aims import parse_set_of_forces
elif interface_mode == "castep":
from phonopy.interface.castep import parse_set_of_forces
elif interface_mode == "fleur":
from phonopy.interface.fleur import parse_set_of_forces
else:
return []
force_sets = parse_set_of_forces(num_atoms, force_filenames, verbose=verbose)
return force_sets
def get_force_sets_wien2k(
force_filenames,
supercell,
disp_dataset,
wien2k_P1_mode=False,
symmetry_tolerance=None,
verbose=False,
):
"""Read Wien2k output files and parse force sets."""
from phonopy.interface.wien2k import parse_set_of_forces
disps, _ = get_displacements_and_forces(disp_dataset)
force_sets = parse_set_of_forces(
disps,
force_filenames,
supercell,
wien2k_P1_mode=wien2k_P1_mode,
symmetry_tolerance=symmetry_tolerance,
verbose=verbose,
)
return force_sets
def create_FORCE_SETS(interface_mode, force_filenames, options, log_level):
if interface_mode == "vasp":
displacements = parse_disp_yaml(filename="disp.yaml")
if (
interface_mode == "wien2k"
or interface_mode == "abinit"
or interface_mode == "elk"
or interface_mode == "pwscf"
or interface_mode == "siesta"
):
displacements, supercell = parse_disp_yaml(filename="disp.yaml", return_cell=True)
num_disp_files = len(force_filenames)
if options.force_sets_zero_mode:
num_disp_files -= 1
if len(displacements["first_atoms"]) != num_disp_files:
print("")
print("Number of files to be read don't match " "to number of displacements in disp.yaml.")
return 1
if interface_mode == "vasp":
from phonopy.interface.vasp import parse_set_of_forces
is_parsed = parse_set_of_forces(displacements, force_filenames, is_zero_point=options.force_sets_zero_mode)
if interface_mode == "abinit":
from phonopy.interface.abinit import parse_set_of_forces
print("**********************************************************")
print("**** Abinit FORCE_SETS support is experimental. ****")
print("**** Your feedback would be appreciated. ****")
print("**********************************************************")
is_parsed = parse_set_of_forces(displacements, force_filenames, supercell.get_number_of_atoms())
if interface_mode == "pwscf":
from phonopy.interface.pwscf import parse_set_of_forces
print("**********************************************************")
print("**** Pwscf FORCE_SETS support is experimental. ****")
print("**** Your feedback would be appreciated. ****")
print("**********************************************************")
is_parsed = parse_set_of_forces(displacements, force_filenames, supercell.get_number_of_atoms())
if interface_mode == "wien2k":
from phonopy.interface.wien2k import parse_set_of_forces
print("**********************************************************")
print("**** Wien2k FORCE_SETS support is experimental. ****")
print("**** Your feedback would be appreciated. ****")
print("**********************************************************")
is_parsed = parse_set_of_forces(
displacements, force_filenames, supercell, is_distribute=(not options.is_wien2k_p1), symprec=options.symprec
)
if interface_mode == "elk":
from phonopy.interface.elk import parse_set_of_forces
print("**********************************************************")
print("**** Elk FORCE_SETS support is experimental. ****")
print("**** Your feedback would be appreciated. ****")
print("**********************************************************")
is_parsed = parse_set_of_forces(displacements, force_filenames, supercell.get_number_of_atoms())
if interface_mode == "siesta":
from phonopy.interface.siesta import parse_set_of_forces
print("**********************************************************")
print("**** Siesta FORCE_SETS support is experimental. ****")
print("**** Your feedback would be appreciated. ****")
print("**********************************************************")
is_parsed = parse_set_of_forces(displacements, force_filenames, supercell.get_number_of_atoms())
if is_parsed:
write_FORCE_SETS(displacements, filename="FORCE_SETS")
if log_level > 0:
if is_parsed:
print("FORCE_SETS has been created.")
else:
print("FORCE_SETS could not be created.")
return 0
def create_FORCE_SETS(interface_mode, force_filenames, options, log_level):
if interface_mode == 'vasp':
displacements = parse_disp_yaml(filename='disp.yaml')
if (interface_mode == 'wien2k' or interface_mode == 'abinit'
or interface_mode == 'pwscf'):
displacements, supercell = parse_disp_yaml(filename='disp.yaml',
return_cell=True)
num_disp_files = len(force_filenames)
if options.force_sets_zero_mode:
num_disp_files -= 1
if len(displacements['first_atoms']) != num_disp_files:
print
print(
"Number of files to be read don't match "
"to number of displacements in disp.yaml.")
return 1
if interface_mode == 'vasp':
from phonopy.interface.vasp import parse_set_of_forces
is_parsed = parse_set_of_forces(
displacements,
force_filenames,
is_zero_point=options.force_sets_zero_mode)
if interface_mode == 'abinit':
from phonopy.interface.abinit import parse_set_of_forces
print "**********************************************************"
print "**** Abinit FORCE_SETS support is experimental. ****"
print "**** Your feedback would be appreciated. ****"
print "**********************************************************"
is_parsed = parse_set_of_forces(displacements, force_filenames,
supercell.get_number_of_atoms())
if interface_mode == 'pwscf':
from phonopy.interface.pwscf import parse_set_of_forces
print "**********************************************************"
print "**** Pwscf FORCE_SETS support is experimental. ****"
print "**** Your feedback would be appreciated. ****"
print "**********************************************************"
is_parsed = parse_set_of_forces(displacements, force_filenames,
supercell.get_number_of_atoms())
if interface_mode == 'wien2k':
from phonopy.interface.wien2k import parse_set_of_forces
print "**********************************************************"
print "**** Wien2k FORCE_SETS support is experimental. ****"
print "**** Your feedback would be appreciated. ****"
print "**********************************************************"
is_parsed = parse_set_of_forces(
displacements,
force_filenames,
supercell,
is_distribute=(not options.is_wien2k_p1),
symprec=options.symprec)
if is_parsed:
write_FORCE_SETS(displacements, filename='FORCE_SETS')
if log_level > 0:
if is_parsed:
print "FORCE_SETS has been created."
else:
print "FORCE_SETS could not be created."
return 0
def create_FORCE_SETS(interface_mode,
force_filenames,
options,
log_level):
if interface_mode == 'vasp':
displacements = parse_disp_yaml(filename='disp.yaml')
if (interface_mode == 'wien2k' or
interface_mode == 'abinit' or
interface_mode == 'pwscf'):
displacements, supercell = parse_disp_yaml(filename='disp.yaml',
return_cell=True)
num_disp_files = len(force_filenames)
if options.force_sets_zero_mode:
num_disp_files -= 1
if len(displacements['first_atoms']) != num_disp_files:
print
print ("Number of files to be read don't match "
"to number of displacements in disp.yaml.")
return 1
if interface_mode == 'vasp':
from phonopy.interface.vasp import parse_set_of_forces
is_parsed = parse_set_of_forces(
displacements,
force_filenames,
is_zero_point=options.force_sets_zero_mode)
if interface_mode == 'abinit':
from phonopy.interface.abinit import parse_set_of_forces
print "**********************************************************"
print "**** Abinit FORCE_SETS support is experimental. ****"
print "**** Your feedback would be appreciated. ****"
print "**********************************************************"
is_parsed = parse_set_of_forces(
displacements,
force_filenames,
supercell.get_number_of_atoms())
if interface_mode == 'pwscf':
from phonopy.interface.pwscf import parse_set_of_forces
print "**********************************************************"
print "**** Pwscf FORCE_SETS support is experimental. ****"
print "**** Your feedback would be appreciated. ****"
print "**********************************************************"
is_parsed = parse_set_of_forces(
displacements,
force_filenames,
supercell.get_number_of_atoms())
if interface_mode == 'wien2k':
from phonopy.interface.wien2k import parse_set_of_forces
print "**********************************************************"
print "**** Wien2k FORCE_SETS support is experimental. ****"
print "**** Your feedback would be appreciated. ****"
print "**********************************************************"
is_parsed = parse_set_of_forces(
displacements,
force_filenames,
supercell,
is_distribute=(not options.is_wien2k_p1),
symprec=options.symprec)
if is_parsed:
write_FORCE_SETS(displacements,
filename='FORCE_SETS')
if log_level > 0:
if is_parsed:
print "FORCE_SETS has been created."
else:
print "FORCE_SETS could not be created."
return 0
