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 performs CELL optimization
      10              : !> \par History
      11              : !>      03.2008 - Teodoro Laino [tlaino] - University of Zurich - Cell Optimization
      12              : ! **************************************************************************************************
      13              : MODULE cell_opt
      14              :    USE cp_log_handling,                 ONLY: cp_get_default_logger,&
      15              :                                               cp_logger_type
      16              :    USE cp_output_handling,              ONLY: cp_add_iter_level,&
      17              :                                               cp_iterate,&
      18              :                                               cp_rm_iter_level
      19              :    USE force_env_types,                 ONLY: force_env_type
      20              :    USE geo_opt,                         ONLY: gopt_dispatch_optimizer
      21              :    USE global_types,                    ONLY: global_environment_type
      22              :    USE gopt_f_methods,                  ONLY: gopt_f_create_x0
      23              :    USE gopt_f_types,                    ONLY: gopt_f_create,&
      24              :                                               gopt_f_release,&
      25              :                                               gopt_f_type
      26              :    USE gopt_param_types,                ONLY: gopt_param_read,&
      27              :                                               gopt_param_type
      28              :    USE input_constants,                 ONLY: default_cell_method_id
      29              :    USE input_section_types,             ONLY: section_vals_get_subs_vals,&
      30              :                                               section_vals_type,&
      31              :                                               section_vals_val_get,&
      32              :                                               section_vals_val_set
      33              :    USE kinds,                           ONLY: dp
      34              : #include "../base/base_uses.f90"
      35              : 
      36              :    IMPLICIT NONE
      37              :    PRIVATE
      38              :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'cell_opt'
      39              : 
      40              :    PUBLIC :: cp_cell_opt
      41              : 
      42              : CONTAINS
      43              : 
      44              : ! **************************************************************************************************
      45              : !> \brief Main driver to perform geometry optimization
      46              : !> \param force_env ...
      47              : !> \param globenv ...
      48              : !> \author Teodoro Laino [tlaino] - University of Zurich - 03.2008
      49              : ! **************************************************************************************************
      50          468 :    SUBROUTINE cp_cell_opt(force_env, globenv)
      51              :       TYPE(force_env_type), POINTER                      :: force_env
      52              :       TYPE(global_environment_type), POINTER             :: globenv
      53              : 
      54              :       CHARACTER(len=*), PARAMETER                        :: routineN = 'cp_cell_opt'
      55              : 
      56              :       INTEGER                                            :: handle, step_start_val
      57          234 :       REAL(KIND=dp), DIMENSION(:), POINTER               :: x0
      58              :       TYPE(cp_logger_type), POINTER                      :: logger
      59              :       TYPE(gopt_f_type), POINTER                         :: gopt_env
      60              :       TYPE(gopt_param_type), POINTER                     :: gopt_param
      61              :       TYPE(section_vals_type), POINTER                   :: geo_section, root_section
      62              : 
      63          234 :       CALL timeset(routineN, handle)
      64          234 :       logger => cp_get_default_logger()
      65          234 :       CPASSERT(ASSOCIATED(force_env))
      66          234 :       CPASSERT(ASSOCIATED(globenv))
      67          234 :       NULLIFY (gopt_param, gopt_env, x0)
      68          234 :       root_section => force_env%root_section
      69          234 :       geo_section => section_vals_get_subs_vals(root_section, "MOTION%CELL_OPT")
      70              : 
      71          234 :       ALLOCATE (gopt_param)
      72          234 :       CALL gopt_param_read(gopt_param, geo_section, type_id=default_cell_method_id)
      73              :       CALL gopt_f_create(gopt_env, gopt_param, force_env=force_env, globenv=globenv, &
      74          234 :                          geo_opt_section=geo_section)
      75          234 :       CALL gopt_f_create_x0(gopt_env, x0)
      76              : 
      77          234 :       CALL section_vals_val_get(geo_section, "STEP_START_VAL", i_val=step_start_val)
      78          234 :       CALL cp_add_iter_level(logger, "CELL_OPT")
      79          234 :       CALL cp_iterate(logger%iter_info, iter_nr=step_start_val)
      80              :       CALL gopt_dispatch_optimizer(force_env, globenv, gopt_param, gopt_env, &
      81          234 :                                    geo_section, x0)
      82          234 :       CALL cp_rm_iter_level(logger, "CELL_OPT")
      83              : 
      84              :       ! Reset counter for next iteration
      85          234 :       CALL section_vals_val_set(geo_section, "STEP_START_VAL", i_val=0)
      86          234 :       DEALLOCATE (x0)
      87          234 :       CALL gopt_f_release(gopt_env)
      88          234 :       DEALLOCATE (gopt_param)
      89          234 :       CALL timestop(handle)
      90              : 
      91          234 :    END SUBROUTINE cp_cell_opt
      92              : 
      93              : END MODULE cell_opt