Line data    Source code

       1             : !--------------------------------------------------------------------------------------------------!
       2             : !   CP2K: A general program to perform molecular dynamics simulations                              !
       3             : !   Copyright 2000-2025 CP2K developers group <https://cp2k.org>                                   !
       4             : !                                                                                                  !
       5             : !   SPDX-License-Identifier: GPL-2.0-or-later                                                      !
       6             : !--------------------------------------------------------------------------------------------------!
       7             : 
       8             : ! **************************************************************************************************
       9             : !> \brief Contains type used for a Simulation Cell Optimization
      10             : !> \par History
      11             : !>      none
      12             : !> \author Teodoro Laino - created [tlaino] - 03.2008 - Zurich University
      13             : ! **************************************************************************************************
      14             : MODULE cell_opt_types
      15             : 
      16             :    USE cell_methods,                    ONLY: cell_create
      17             :    USE cell_opt_utils,                  ONLY: read_external_press_tensor
      18             :    USE cell_types,                      ONLY: cell_clone,&
      19             :                                               cell_release,&
      20             :                                               cell_type
      21             :    USE cp_log_handling,                 ONLY: cp_get_default_logger,&
      22             :                                               cp_logger_type
      23             :    USE cp_output_handling,              ONLY: cp_print_key_finished_output,&
      24             :                                               cp_print_key_unit_nr
      25             :    USE cp_subsys_types,                 ONLY: cp_subsys_get,&
      26             :                                               cp_subsys_type
      27             :    USE cp_units,                        ONLY: cp_unit_from_cp2k
      28             :    USE force_env_types,                 ONLY: force_env_get,&
      29             :                                               force_env_type
      30             :    USE input_constants,                 ONLY: fix_none,&
      31             :                                               fix_x,&
      32             :                                               fix_xy,&
      33             :                                               fix_xz,&
      34             :                                               fix_y,&
      35             :                                               fix_yz,&
      36             :                                               fix_z
      37             :    USE input_section_types,             ONLY: section_vals_type,&
      38             :                                               section_vals_val_get
      39             :    USE kinds,                           ONLY: dp
      40             :    USE particle_list_types,             ONLY: particle_list_type
      41             : #include "../base/base_uses.f90"
      42             : 
      43             :    IMPLICIT NONE
      44             :    PRIVATE
      45             : 
      46             :    LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .FALSE.
      47             :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'cell_opt_types'
      48             : 
      49             :    PUBLIC :: cell_opt_env_type, &
      50             :              cell_opt_env_create, &
      51             :              cell_opt_env_release
      52             : 
      53             : ! **************************************************************************************************
      54             : !> \brief Type containing all informations abour the simulation cell optimization
      55             : !> \par History
      56             : !>      none
      57             : !> \author Teodoro Laino - created [tlaino] - 03.2008 - Zurich University
      58             : ! **************************************************************************************************
      59             :    TYPE cell_opt_env_type
      60             :       ! Simulation cell optimization parameters
      61             :       INTEGER                                    :: constraint_id = fix_none
      62             :       LOGICAL                                    :: keep_angles = .FALSE., &
      63             :                                                     keep_symmetry = .FALSE.
      64             :       REAL(KIND=dp)                              :: pres_ext = 0.0_dp, pres_int = 0.0_dp, pres_tol = 0.0_dp, pres_constr = 0.0_dp
      65             :       REAL(KIND=dp), DIMENSION(3, 3)             :: mtrx = 0.0_dp
      66             :       REAL(KIND=dp), DIMENSION(3, 3)             :: rot_matrix = 0.0_dp
      67             :       TYPE(cell_type), POINTER                   :: ref_cell => NULL()
      68             :    END TYPE cell_opt_env_type
      69             : 
      70             : CONTAINS
      71             : 
      72             : ! **************************************************************************************************
      73             : !> \brief ...
      74             : !> \param cell_env ...
      75             : !> \param force_env ...
      76             : !> \param geo_section ...
      77             : !> \par History
      78             : !>      none
      79             : !> \author Teodoro Laino - created [tlaino] - 03.2008 - Zurich University
      80             : ! **************************************************************************************************
      81        5460 :    SUBROUTINE cell_opt_env_create(cell_env, force_env, geo_section)
      82             :       TYPE(cell_opt_env_type), INTENT(OUT)               :: cell_env
      83             :       TYPE(force_env_type), POINTER                      :: force_env
      84             :       TYPE(section_vals_type), POINTER                   :: geo_section
      85             : 
      86             :       CHARACTER(LEN=4)                                   :: label
      87             :       INTEGER                                            :: ip, output_unit
      88             :       REAL(KIND=dp), DIMENSION(3)                        :: r
      89             :       TYPE(cell_type), POINTER                           :: cell
      90             :       TYPE(cp_logger_type), POINTER                      :: logger
      91             :       TYPE(cp_subsys_type), POINTER                      :: subsys
      92             :       TYPE(particle_list_type), POINTER                  :: particles
      93             : 
      94         210 :       NULLIFY (cell_env%ref_cell, cell, subsys, particles)
      95         210 :       CALL force_env_get(force_env, cell=cell, subsys=subsys)
      96         210 :       CALL cell_create(cell_env%ref_cell)
      97         210 :       CALL cell_clone(cell, cell_env%ref_cell, tag="REF_CELL_OPT")
      98         210 :       CALL section_vals_val_get(geo_section, "KEEP_ANGLES", l_val=cell_env%keep_angles)
      99         210 :       CALL section_vals_val_get(geo_section, "KEEP_SYMMETRY", l_val=cell_env%keep_symmetry)
     100         210 :       CALL section_vals_val_get(geo_section, "PRESSURE_TOLERANCE", r_val=cell_env%pres_tol)
     101         210 :       CALL section_vals_val_get(geo_section, "CONSTRAINT", i_val=cell_env%constraint_id)
     102             : 
     103             :       ! Compute the rotation matrix that give the cell vectors in the "canonical" orientation
     104       11130 :       cell_env%rot_matrix = MATMUL(cell_env%ref_cell%hmat, cell%h_inv)
     105             : 
     106             :       ! Get the external pressure
     107             :       CALL read_external_press_tensor(geo_section, cell, cell_env%pres_ext, cell_env%mtrx, &
     108         210 :                                       cell_env%rot_matrix)
     109             : 
     110             :       ! Rotate particles accordingly
     111         210 :       CALL cp_subsys_get(subsys, particles=particles)
     112       18266 :       DO ip = 1, particles%n_els
     113       18056 :          r = MATMUL(TRANSPOSE(cell_env%rot_matrix), particles%els(ip)%r)
     114       72434 :          particles%els(ip)%r = r
     115             :       END DO
     116             : 
     117             :       ! Print cell optimisation setup
     118         210 :       NULLIFY (logger)
     119         210 :       logger => cp_get_default_logger()
     120         210 :       output_unit = cp_print_key_unit_nr(logger, geo_section, "PRINT%CELL", extension=".Log")
     121         210 :       IF (output_unit > 0) THEN
     122             :          WRITE (UNIT=output_unit, FMT="(/,T2,A,T61,F20.1)") &
     123         105 :             "CELL_OPT| Pressure tolerance [bar]: ", cp_unit_from_cp2k(cell_env%pres_tol, "bar")
     124         105 :          IF (cell_env%keep_angles) THEN
     125             :             WRITE (UNIT=output_unit, FMT="(T2,A,T78,A3)") &
     126          11 :                "CELL_OPT| Keep angles between the cell vectors: ", "YES"
     127             :          ELSE
     128             :             WRITE (UNIT=output_unit, FMT="(T2,A,T78,A3)") &
     129          94 :                "CELL_OPT| Keep angles between the cell vectors: ", " NO"
     130             :          END IF
     131         105 :          IF (cell_env%keep_symmetry) THEN
     132             :             WRITE (UNIT=output_unit, FMT="(T2,A,T78,A3)") &
     133          19 :                "CELL_OPT| Keep cell symmetry: ", "YES"
     134             :          ELSE
     135             :             WRITE (UNIT=output_unit, FMT="(T2,A,T78,A3)") &
     136          86 :                "CELL_OPT| Keep cell symmetry: ", " NO"
     137             :          END IF
     138         105 :          SELECT CASE (cell_env%constraint_id)
     139             :          CASE (fix_x)
     140           0 :             label = "   X"
     141             :          CASE (fix_y)
     142           0 :             label = "   Y"
     143             :          CASE (fix_z)
     144           1 :             label = "   Z"
     145             :          CASE (fix_xy)
     146           1 :             label = "  XY"
     147             :          CASE (fix_xz)
     148           0 :             label = "  XZ"
     149             :          CASE (fix_yz)
     150           0 :             label = "  YZ"
     151             :          CASE (fix_none)
     152         105 :             label = "NONE"
     153             :          END SELECT
     154             :          WRITE (UNIT=output_unit, FMT="(T2,A,T77,A4)") &
     155         105 :             "CELL_OPT| Constraint: ", label
     156             :       END IF
     157         210 :       CALL cp_print_key_finished_output(output_unit, logger, geo_section, "PRINT%CELL")
     158             : 
     159         210 :    END SUBROUTINE cell_opt_env_create
     160             : 
     161             : ! **************************************************************************************************
     162             : !> \brief ...
     163             : !> \param cell_env ...
     164             : !> \par History
     165             : !>      none
     166             : !> \author Teodoro Laino - created [tlaino] - 03.2008 - Zurich University
     167             : ! **************************************************************************************************
     168         210 :    SUBROUTINE cell_opt_env_release(cell_env)
     169             :       TYPE(cell_opt_env_type), INTENT(INOUT)             :: cell_env
     170             : 
     171         210 :       CALL cell_release(cell_env%ref_cell)
     172             : 
     173         210 :    END SUBROUTINE cell_opt_env_release
     174             : 
     175           0 : END MODULE cell_opt_types