mirror of https://github.com/phonopy/phono3py.git
92 lines
3.8 KiB
Python
92 lines
3.8 KiB
Python
# Copyright (C) 2020 Atsushi Togo
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# All rights reserved.
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#
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# This file is part of phono3py.
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#
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# Redistribution and use in source and binary forms, with or without
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# modification, are permitted provided that the following conditions
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# are met:
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#
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# * Redistributions of source code must retain the above copyright
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# notice, this list of conditions and the following disclaimer.
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#
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# * Redistributions in binary form must reproduce the above copyright
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# notice, this list of conditions and the following disclaimer in
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# the documentation and/or other materials provided with the
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# distribution.
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#
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# * Neither the name of the phonopy project nor the names of its
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# contributors may be used to endorse or promote products derived
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# from this software without specific prior written permission.
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#
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# THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
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# "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
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# LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS
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# FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE
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# COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT,
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# INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING,
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# BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
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# LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER
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# CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT
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# LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN
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# ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE
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# POSSIBILITY OF SUCH DAMAGE.
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calculator_info = {
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"abinit": {"option": {"name": "--abinit", "help": "Invoke Abinit mode"}},
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# 'aims': {'option': {'name': "--aims",
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# 'help': "Invoke FHI-aims mode"}},
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# 'cp2k': {'option': {'name': "--cp2k",
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# 'help': "Invoke CP2K mode"}},
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"crystal": {"option": {"name": "--crystal", "help": "Invoke CRYSTAL mode"}},
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# 'dftbp': {'option': {'name': "--dftb+",
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# 'help': "Invoke dftb+ mode"}},
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# 'elk': {'option': {'name': "--elk",
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# 'help': "Invoke elk mode"}},
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"qe": {"option": {"name": "--qe", "help": "Invoke Quantum espresso (QE) mode"}},
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# 'siesta': {'option': {'name': "--siesta",
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# 'help': "Invoke Siesta mode"}},
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"turbomole": {"option": {"name": "--turbomole", "help": "Invoke TURBOMOLE mode"}},
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"vasp": {"option": {"name": "--vasp", "help": "Invoke Vasp mode"}},
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# 'wien2k': {'option': {'name': "--wien2k",
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# 'help': "Invoke Wien2k mode"}},
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}
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def get_default_displacement_distance(interface_mode):
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if interface_mode in ("qe", "abinit", "turbomole"):
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displacement_distance = 0.06
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elif interface_mode == "crystal":
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displacement_distance = 0.03
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else:
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displacement_distance = 0.03
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return displacement_distance
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def get_additional_info_to_write_supercells(interface_mode, supercell_matrix):
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additional_info = {}
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if interface_mode == "crystal":
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additional_info["template_file"] = "TEMPLATE3"
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additional_info["supercell_matrix"] = supercell_matrix
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return additional_info
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def get_additional_info_to_write_fc2_supercells(
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interface_mode, phonon_supercell_matrix
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):
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additional_info = {}
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if interface_mode == "qe":
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additional_info["pre_filename"] = "supercell_fc2"
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elif interface_mode == "crystal":
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additional_info["template_file"] = "TEMPLATE"
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additional_info["pre_filename"] = "supercell_fc2"
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additional_info["supercell_matrix"] = phonon_supercell_matrix
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elif interface_mode == "abinit":
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additional_info["pre_filename"] = "supercell_fc2"
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elif interface_mode == "turbomole":
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additional_info["pre_filename"] = "supercell_fc2"
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else:
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additional_info["pre_filename"] = "POSCAR_FC2"
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return additional_info
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