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V2.5.0 (BETA) - Minor fixes. Addition of a module to calculated the u…
…nfolding-density-opertator
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Paulo V C Medeiros
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Sep 19, 2014
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| !! Copyright (C) 2014 Paulo V. C. Medeiros | ||
| !! | ||
| !! This file is part of BandUP: Band Unfolding code for Plane-wave based calculations. | ||
| !! | ||
| !! BandUP is free software: you can redistribute it and/or modify | ||
| !! it under the terms of the GNU General Public License as published by | ||
| !! the Free Software Foundation, either version 3 of the License, or | ||
| !! (at your option) any later version. | ||
| !! | ||
| !! BandUP is distributed in the hope that it will be useful, | ||
| !! but WITHOUT ANY WARRANTY; without even the implied warranty of | ||
| !! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the | ||
| !! GNU General Public License for more details. | ||
| !! | ||
| !! You should have received a copy of the GNU General Public License | ||
| !! along with BandUP. If not, see <http://www.gnu.org/licenses/>. | ||
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| module cla_wrappers | ||
| use cla | ||
| use kinds | ||
| use constants_and_types | ||
| implicit none | ||
| PRIVATE | ||
| PUBLIC :: get_commline_args, args | ||
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| type(comm_line_args), save :: args | ||
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| !! Functions and subroutines | ||
| CONTAINS | ||
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| function valid_vector_from_cla(cla_key, default, null_allowed) result(rtn) | ||
| implicit none | ||
| real(kind=dp), dimension(1:3) :: rtn | ||
| character(len=*), intent(in) :: cla_key | ||
| real(kind=dp), dimension(1:3), intent(in) :: default | ||
| logical, intent(in), optional :: null_allowed | ||
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| character(len=STRLEN) :: str_vec | ||
| integer :: ios, i | ||
| logical :: is_null, zero_allowed | ||
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| rtn = default | ||
| zero_allowed = .TRUE. | ||
| if(present(null_allowed)) zero_allowed = null_allowed | ||
| if(cla_key_present(cla_key))then | ||
| call cla_get(cla_key, str_vec) | ||
| ios = -1 | ||
| read(str_vec, *, iostat=ios) (rtn(i), i=1,3) | ||
| if(ios /= 0) rtn = default | ||
| is_null = sqrt(dot_product(rtn, rtn)) < epsilon(1.0_dp) | ||
| if(is_null .and. .not. zero_allowed) rtn = default | ||
| endif | ||
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| end function valid_vector_from_cla | ||
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| subroutine get_commline_args(args) | ||
| implicit none | ||
| type(comm_line_args), intent(out) :: args | ||
| integer :: spin_channel | ||
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| args%WF_file = '' | ||
| args%input_file_prim_cell = '' | ||
| args%input_file_supercell = '' | ||
| args%input_file_pc_kpts = '' | ||
| args%input_file_energies = '' | ||
| args%output_file_symm_averaged_EBS = '' | ||
| args%output_file_only_user_selec_direcs = '' | ||
| args%out_file_SC_kpts = '' | ||
| args%origin_for_spin_proj_passed_in_rec = .TRUE. | ||
| ! Optional command line arguments. | ||
| call cla_init | ||
| call cla_register('-wf_file', 'Path to the wavefunction file.', cla_char, 'WAVECAR') | ||
| call cla_register('-pc_file', 'Path to the primitive cell file.', cla_char, 'prim_cell_lattice.in') | ||
| call cla_register('-sc_file', 'Path to the supercell file.', cla_char, 'supercell_lattice.in') | ||
| call cla_register('-pckpts_file', 'Path to the pc-kpts file.', cla_char, 'KPOINTS_prim_cell.in') | ||
| call cla_register('-out_sckpts_file', 'Path to the SC-kpts file. Used only by the pre-unfolding utility', & | ||
| cla_char, 'KPOINTS_supercell.out') | ||
| call cla_register('-energy_file', 'Path to the energy configuration file.', cla_char, 'energy_info.in') | ||
| call cla_register('-out_file_nosymm', 'Name of the output file (not symmetry-averaged).', & | ||
| cla_char, 'unfolded_EBS_not-symmetry_averaged.dat') | ||
| call cla_register('-out_file_symm', 'Name of the output file (symmetry-averaged).', & | ||
| cla_char, 'unfolded_EBS_symmetry-averaged.dat') | ||
| call cla_register('-spin_channel', 'Either 1 or 2 (if the wavefunction has a 2nd spin channel).', & | ||
| cla_int, '1') | ||
| call cla_register('-continue_if_not_commensurate', & | ||
| 'Continue if the SC and pc are not commensurate.', cla_flag, 'F') | ||
| call cla_register('-skip_propose_pc_for_given_pc', 'Do not attempt to propose a pc & | ||
| for the input reference unit cell.', & | ||
| cla_flag, 'F') | ||
| call cla_register('-skip_propose_pc_for_given_sc', 'Do not attempt to propose a pc & | ||
| for the input SC', & | ||
| cla_flag, 'F') | ||
| call cla_register('-no_symm_sckpts', "Do not use symmetry to reduce the number of SC K-points & | ||
| needed." // new_line('A') // & | ||
| " Works only if used both with BandUP's main program as & | ||
| well as with"// new_line('A')// " the pre-processing tool & | ||
| 'get_SCKPTS_pre_BandUP'",& | ||
| cla_flag, 'F') | ||
| call cla_register('-no_symm_avg', "Do not calculate the symmetry-averaged EBS. If the pre-processing & | ||
| tool"//new_line('A')//" 'get_SCKPTS_pre_BandUP' is run with & | ||
| this flag, then BandUP's main"//new_line('A')// & | ||
| " program has to be run with this flag as well.", cla_flag, 'F') | ||
| call cla_register('-saxis', 'Quantization axis, applies to noncollinear calculations. Still under test. ' // & | ||
| new_line('A')//' Only the default works at the moment.', cla_char, '0, 0, 1') | ||
| call cla_register('-normal_to_proj_plane', 'Applies only to noncollinear calculations. The projection axis used for' & | ||
| //new_line('A')//' "#Spin _|_ k" will be also _|_ to "normal_to_proj_plane".' & | ||
| //new_line('A')//' Usage example: -normal_to_proj_plane "0 0 1"'//new_line('A'), & | ||
| cla_char, '0, 0, 1') | ||
| call cla_register('-origin_for_spin_proj_rec', '', cla_char, '0, 0, 0') | ||
| call cla_register('-origin_for_spin_proj_cart', '', cla_char, '0, 0, 0') | ||
| call cla_register('-dont_unfold', 'Do not perform unfolding.', cla_flag, 'F') | ||
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| call cla_validate | ||
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| call cla_get('-wf_file', args%WF_file) | ||
| call cla_get('-pc_file', args%input_file_prim_cell) | ||
| call cla_get('-sc_file', args%input_file_supercell) | ||
| call cla_get('-pckpts_file', args%input_file_pc_kpts) | ||
| call cla_get('-energy_file', args%input_file_energies) | ||
| call cla_get('-out_file_symm', args%output_file_symm_averaged_EBS) | ||
| call cla_get('-out_file_nosymm', args%output_file_only_user_selec_direcs) | ||
| call cla_get('-out_sckpts_file', args%out_file_SC_kpts) | ||
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| call cla_get('-spin_channel', spin_channel) | ||
| spin_channel = abs(spin_channel) | ||
| if(spin_channel == 0 .or. spin_channel > 2)then | ||
| if(spin_channel == 0) spin_channel = 1 | ||
| if(spin_channel > 2) spin_channel = 2 | ||
| write(*,'(A,I0,A)')'WARNING (get_commline_args): Resetting spin channel to ', spin_channel, '.' | ||
| endif | ||
| args%spin_channel = spin_channel | ||
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| args%stop_if_not_commensurate = .not. cla_key_present('-continue_if_not_commensurate') | ||
| args%write_attempted_pc_corresp_to_input_pc = .not. cla_key_present('-skip_propose_pc_for_given_pc') | ||
| args%write_attempted_pc_corresp_to_SC = .not. cla_key_present('-skip_propose_pc_for_given_sc') | ||
| args%no_symm_avg = cla_key_present('-no_symm_avg') | ||
| args%no_symm_sckpts = cla_key_present('-no_symm_sckpts') | ||
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| args%saxis = valid_vector_from_cla('-saxis', real((/0, 0, 1/), kind=dp), & | ||
| null_allowed=.FALSE.) | ||
| args%saxis = real((/0, 0, 1/), kind=dp) ! To be removed in the future | ||
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| args%normal_to_proj_plane = valid_vector_from_cla('-normal_to_proj_plane', & | ||
| real((/0, 0, 1/), kind=dp), & | ||
| null_allowed=.FALSE.) | ||
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| if(cla_key_present('-origin_for_spin_proj_cart'))then | ||
| args%origin_for_spin_proj_cartesian = valid_vector_from_cla('-origin_for_spin_proj_cart', & | ||
| real((/0, 0, 0/), kind=dp)) | ||
| args%origin_for_spin_proj_passed_in_rec = .FALSE. | ||
| endif | ||
| if(cla_key_present('-origin_for_spin_proj_rec'))then | ||
| args%origin_for_spin_proj_rec = valid_vector_from_cla('-origin_for_spin_proj_rec', & | ||
| real((/0, 0, 0/), kind=dp)) | ||
| args%origin_for_spin_proj_passed_in_rec = .TRUE. | ||
| if(cla_key_present('-origin_for_spin_proj_cart'))then | ||
| write(*,'(A)')'WARNING: You passed both "-origin_for_spin_proj_rec" and & | ||
| "-origin_for_spin_proj_cart" as parameters.' | ||
| write(*,'(A)')' Only "-origin_for_spin_proj_rec" will be used.' | ||
| endif | ||
| endif | ||
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| args%perform_unfold = .not. cla_key_present('-dont_unfold') | ||
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| end subroutine get_commline_args | ||
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| end module cla_wrappers |
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