Line data    Source code

       1              : !--------------------------------------------------------------------------------------------------!
       2              : !   CP2K: A general program to perform molecular dynamics simulations                              !
       3              : !   Copyright 2000-2026 CP2K developers group <https://cp2k.org>                                   !
       4              : !                                                                                                  !
       5              : !   SPDX-License-Identifier: GPL-2.0-or-later                                                      !
       6              : !--------------------------------------------------------------------------------------------------!
       7              : 
       8              : ! **************************************************************************************************
       9              : !> \brief Space Group Symmetry Type Module  (version 1.0, Ferbruary 12, 2021)
      10              : !> \par History
      11              : !>      Pierre-André Cazade [pcazade] 02.2021 - University of Limerick
      12              : !> \author Pierre-André Cazade (first version)
      13              : ! **************************************************************************************************
      14              : MODULE space_groups_types
      15              : 
      16              :    USE cell_types,                      ONLY: cell_release,&
      17              :                                               cell_type
      18              :    USE kinds,                           ONLY: dp
      19              : #include "../base/base_uses.f90"
      20              : 
      21              :    IMPLICIT NONE
      22              : 
      23              :    PRIVATE
      24              : 
      25              :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'space_groups_types'
      26              : 
      27              :    TYPE spgr_type
      28              :       LOGICAL                                     :: keep_space_group = .FALSE.
      29              :       LOGICAL                                     :: show_space_group = .FALSE.
      30              :       LOGICAL                                     :: symlib = .FALSE.
      31              :       LOGICAL                                     :: print_atoms = .FALSE.
      32              :       INTEGER                                     :: iunit = -1
      33              :       INTEGER                                     :: istriz = -1
      34              :       REAL(KIND=dp)                               :: eps_symmetry = 1.0e-4_dp
      35              :       INTEGER                                     :: nparticle = 0
      36              :       INTEGER                                     :: nparticle_sym = 0
      37              :       INTEGER                                     :: n_atom = 0
      38              :       INTEGER                                     :: n_core = 0
      39              :       INTEGER                                     :: n_shell = 0
      40              :       INTEGER                                     :: n_atom_sym = 0
      41              :       INTEGER                                     :: n_core_sym = 0
      42              :       INTEGER                                     :: n_shell_sym = 0
      43              :       INTEGER, DIMENSION(:), ALLOCATABLE          :: atype
      44              :       INTEGER, DIMENSION(:, :), ALLOCATABLE       :: eqatom
      45              :       LOGICAL, DIMENSION(:), ALLOCATABLE          :: lop, lat
      46              :       REAL(KIND=dp), DIMENSION(3)                 :: pol = 0.0_dp
      47              :       !SPGLIB
      48              :       INTEGER                                     :: space_group_number = 0
      49              :       CHARACTER(len=11)                           :: international_symbol = ""
      50              :       CHARACTER(len=6)                            :: pointgroup_symbol = ""
      51              :       CHARACTER(len=7)                            :: schoenflies = ""
      52              :       INTEGER                                     :: n_operations = 0
      53              :       INTEGER                                     :: n_reduced_operations = 0
      54              :       INTEGER                                     :: n_operations_subset = 0
      55              :       INTEGER, DIMENSION(:, :, :), ALLOCATABLE    :: rotations
      56              :       INTEGER, DIMENSION(:, :, :), ALLOCATABLE    :: rotations_subset
      57              :       REAL(KIND=dp), DIMENSION(:, :), ALLOCATABLE :: translations
      58              :       TYPE(cell_type), POINTER                    :: cell_ref => NULL()
      59              :    END TYPE spgr_type
      60              : 
      61              :    PUBLIC :: spgr_type, release_spgr_type, cleanup_spgr_type
      62              : 
      63              : CONTAINS
      64              : 
      65              : ! **************************************************************************************************
      66              : !> \brief Release the SPGR type
      67              : !> \param spgr  The SPGR type
      68              : !> \par History
      69              : !>      01.2020 created [pcazade]
      70              : !> \author Pierre-André Cazade (first version)
      71              : ! **************************************************************************************************
      72         2046 :    SUBROUTINE release_spgr_type(spgr)
      73              : 
      74              :       TYPE(spgr_type), POINTER                           :: spgr
      75              : 
      76         2046 :       IF (ASSOCIATED(spgr)) THEN
      77         2046 :          CALL cleanup_spgr_type(spgr)
      78         2046 :          DEALLOCATE (spgr)
      79              :       END IF
      80              : 
      81         2046 :    END SUBROUTINE release_spgr_type
      82              : 
      83              : ! **************************************************************************************************
      84              : !> \brief Cleanup all buffers the SPGR type
      85              : !> \param spgr  The SPGR type
      86              : !> \par History
      87              : !>      01.2020 created [pcazade]
      88              : !> \author Pierre-André Cazade (first version)
      89              : ! **************************************************************************************************
      90         2060 :    SUBROUTINE cleanup_spgr_type(spgr)
      91              : 
      92              :       TYPE(spgr_type), INTENT(INOUT)                     :: spgr
      93              : 
      94         2060 :       IF (ALLOCATED(spgr%rotations)) THEN
      95           14 :          DEALLOCATE (spgr%rotations)
      96              :       END IF
      97         2060 :       IF (ALLOCATED(spgr%rotations_subset)) THEN
      98           14 :          DEALLOCATE (spgr%rotations_subset)
      99              :       END IF
     100         2060 :       IF (ALLOCATED(spgr%translations)) THEN
     101           14 :          DEALLOCATE (spgr%translations)
     102              :       END IF
     103         2060 :       IF (ALLOCATED(spgr%atype)) THEN
     104           14 :          DEALLOCATE (spgr%atype)
     105              :       END IF
     106         2060 :       IF (ALLOCATED(spgr%eqatom)) THEN
     107           14 :          DEALLOCATE (spgr%eqatom)
     108              :       END IF
     109         2060 :       IF (ALLOCATED(spgr%lop)) THEN
     110           14 :          DEALLOCATE (spgr%lop)
     111              :       END IF
     112         2060 :       IF (ALLOCATED(spgr%lat)) THEN
     113           14 :          DEALLOCATE (spgr%lat)
     114              :       END IF
     115              : 
     116         2060 :       CALL cell_release(spgr%cell_ref)
     117              : 
     118         2060 :    END SUBROUTINE cleanup_spgr_type
     119              : 
     120            0 : END MODULE space_groups_types