def write_crystal_structure(filename,
cell,
interface_mode=None,
optional_structure_info=None):
"""Utility method to write out a crystal structure
filename : str, optional
File name to be used to write out the crystal structure.
cell : PhonopyAtoms
Crystal structure
interface_mode : str, optional
Calculator interface such as 'vasp', 'qe', ... Default is None,
that is equivalent to 'vasp'.
optional_structure_info : tuple, optional
Information returned by the method ``read_crystal_structure``.
See the docstring. Default is None.
"""
if interface_mode is None or interface_mode == 'vasp':
import phonopy.interface.vasp as vasp
vasp.write_vasp(filename, cell)
elif interface_mode == 'abinit':
import phonopy.interface.abinit as abinit
abinit.write_abinit(filename, cell)
elif interface_mode == 'qe':
import phonopy.interface.qe as qe
pp_filenames = optional_structure_info[1]
qe.write_pwscf(filename, cell, pp_filenames)
elif interface_mode == 'wien2k':
import phonopy.interface.wien2k as wien2k
_, npts, r0s, rmts = optional_structure_info
wien2k.write_wein2k(filename, cell, npts, r0s, rmts)
elif interface_mode == 'elk':
import phonopy.interface.elk as elk
sp_filenames = optional_structure_info[1]
elk.write_elk(filename, cell, sp_filenames)
elif interface_mode == 'siesta':
import phonopy.interface.siesta as siesta
atypes = optional_structure_info[1]
siesta.write_siesta(filename, cell, atypes)
elif interface_mode == 'cp2k':
import phonopy.interface.cp2k as cp2k
_, tree = optional_structure_info
cp2k.write_cp2k_by_filename(filename, cell, tree)
elif interface_mode == 'crystal':
import phonopy.interface.crystal as crystal
conv_numbers = optional_structure_info[1]
crystal.write_crystal(filename, cell, conv_numbers)
elif interface_mode == 'dftbp':
import phonopy.interface.dftbp as dftbp
dftbp.write_dftbp(filename, cell)
elif interface_mode == 'turbomole':
import phonopy.interface.turbomole as turbomole
turbomole.write_turbomole(filename, cell)
elif interface_mode == 'aims':
import phonopy.interface.aims as aims
aims.write_aims(filename, cell)
else:
raise RuntimeError("No calculator interface was found.")
def write_crystal_structure(
filename, cell, interface_mode=None, optional_structure_info=None
):
"""Write crystal structure to file in each calculator format.
filename : str, optional
File name to be used to write out the crystal structure.
cell : PhonopyAtoms
Crystal structure
interface_mode : str, optional
Calculator interface such as 'vasp', 'qe', ... Default is None,
that is equivalent to 'vasp'.
optional_structure_info : tuple, optional
Information returned by the method ``read_crystal_structure``.
See the docstring. Default is None.
"""
if interface_mode is None or interface_mode == "vasp":
import phonopy.interface.vasp as vasp
vasp.write_vasp(filename, cell)
elif interface_mode == "abinit":
import phonopy.interface.abinit as abinit
abinit.write_abinit(filename, cell)
elif interface_mode == "qe":
import phonopy.interface.qe as qe
pp_filenames = optional_structure_info[1]
qe.write_pwscf(filename, cell, pp_filenames)
elif interface_mode == "wien2k":
import phonopy.interface.wien2k as wien2k
_, npts, r0s, rmts = optional_structure_info
wien2k.write_wein2k(filename, cell, npts, r0s, rmts)
elif interface_mode == "elk":
import phonopy.interface.elk as elk
sp_filenames = optional_structure_info[1]
elk.write_elk(filename, cell, sp_filenames)
elif interface_mode == "siesta":
import phonopy.interface.siesta as siesta
atypes = optional_structure_info[1]
siesta.write_siesta(filename, cell, atypes)
elif interface_mode == "cp2k":
import phonopy.interface.cp2k as cp2k
_, tree = optional_structure_info
cp2k.write_cp2k_by_filename(filename, cell, tree)
elif interface_mode == "crystal":
import phonopy.interface.crystal as crystal
conv_numbers = optional_structure_info[1]
crystal.write_crystal(filename, cell, conv_numbers)
elif interface_mode == "dftbp":
import phonopy.interface.dftbp as dftbp
dftbp.write_dftbp(filename, cell)
elif interface_mode == "turbomole":
import phonopy.interface.turbomole as turbomole
turbomole.write_turbomole(filename, cell)
elif interface_mode == "aims":
import phonopy.interface.aims as aims
aims.write_aims(filename, cell)
elif interface_mode == "castep":
import phonopy.interface.castep as castep
castep.write_castep(filename, cell)
elif interface_mode == "fleur":
import phonopy.interface.fleur as fleur
speci, restlines = optional_structure_info
fleur.write_fleur(filename, cell, speci, 1, restlines)
else:
raise RuntimeError("No calculator interface was found.")