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 performs geometry optimization
      10             : !> \par History
      11             : !>      none
      12             : ! **************************************************************************************************
      13             : MODULE geo_opt
      14             : 
      15             :    USE bfgs_optimizer,                  ONLY: geoopt_bfgs
      16             :    USE cg_optimizer,                    ONLY: geoopt_cg
      17             :    USE cp_lbfgs_geo,                    ONLY: geoopt_lbfgs
      18             :    USE cp_log_handling,                 ONLY: cp_get_default_logger,&
      19             :                                               cp_logger_type
      20             :    USE cp_output_handling,              ONLY: cp_add_iter_level,&
      21             :                                               cp_iterate,&
      22             :                                               cp_rm_iter_level
      23             :    USE force_env_types,                 ONLY: force_env_type
      24             :    USE global_types,                    ONLY: global_environment_type
      25             :    USE gopt_f_methods,                  ONLY: gopt_f_create_x0
      26             :    USE gopt_f_types,                    ONLY: gopt_f_create,&
      27             :                                               gopt_f_release,&
      28             :                                               gopt_f_type
      29             :    USE gopt_param_types,                ONLY: gopt_param_read,&
      30             :                                               gopt_param_type
      31             :    USE input_constants,                 ONLY: default_bfgs_method_id,&
      32             :                                               default_cg_method_id,&
      33             :                                               default_lbfgs_method_id
      34             :    USE input_section_types,             ONLY: section_vals_get_subs_vals,&
      35             :                                               section_vals_type,&
      36             :                                               section_vals_val_get,&
      37             :                                               section_vals_val_set
      38             :    USE kinds,                           ONLY: dp
      39             : #include "../base/base_uses.f90"
      40             : 
      41             :    IMPLICIT NONE
      42             :    PRIVATE
      43             : 
      44             :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'geo_opt'
      45             : 
      46             :    PUBLIC :: cp_geo_opt, cp_rot_opt
      47             : 
      48             : CONTAINS
      49             : 
      50             : ! **************************************************************************************************
      51             : !> \brief Main driver to perform geometry optimization
      52             : !> \param force_env ...
      53             : !> \param globenv ...
      54             : !> \param eval_opt_geo ...
      55             : !> \param rm_restart_info ...
      56             : ! **************************************************************************************************
      57        5304 :    SUBROUTINE cp_geo_opt(force_env, globenv, eval_opt_geo, rm_restart_info)
      58             : 
      59             :       TYPE(force_env_type), POINTER                      :: force_env
      60             :       TYPE(global_environment_type), POINTER             :: globenv
      61             :       LOGICAL, INTENT(IN), OPTIONAL                      :: eval_opt_geo, rm_restart_info
      62             : 
      63             :       CHARACTER(len=*), PARAMETER                        :: routineN = 'cp_geo_opt'
      64             : 
      65             :       INTEGER                                            :: handle, step_start_val
      66             :       LOGICAL                                            :: my_rm_restart_info
      67        1768 :       REAL(KIND=dp), DIMENSION(:), POINTER               :: x0
      68             :       TYPE(cp_logger_type), POINTER                      :: logger
      69             :       TYPE(gopt_f_type), POINTER                         :: gopt_env
      70             :       TYPE(gopt_param_type), POINTER                     :: gopt_param
      71             :       TYPE(section_vals_type), POINTER                   :: geo_section, root_section
      72             : 
      73        1768 :       CALL timeset(routineN, handle)
      74        1768 :       logger => cp_get_default_logger()
      75        1768 :       CPASSERT(ASSOCIATED(force_env))
      76        1768 :       CPASSERT(ASSOCIATED(globenv))
      77        1768 :       NULLIFY (gopt_param, gopt_env, x0)
      78        1768 :       root_section => force_env%root_section
      79        1768 :       geo_section => section_vals_get_subs_vals(root_section, "MOTION%GEO_OPT")
      80             : 
      81        1768 :       ALLOCATE (gopt_param)
      82        1768 :       CALL gopt_param_read(gopt_param, geo_section)
      83             :       CALL gopt_f_create(gopt_env, gopt_param, force_env=force_env, globenv=globenv, &
      84        1768 :                          geo_opt_section=geo_section, eval_opt_geo=eval_opt_geo)
      85        1768 :       CALL gopt_f_create_x0(gopt_env, x0)
      86             : 
      87        1768 :       CALL section_vals_val_get(geo_section, "STEP_START_VAL", i_val=step_start_val)
      88        1768 :       CALL cp_add_iter_level(logger%iter_info, "GEO_OPT")
      89        1768 :       CALL cp_iterate(logger%iter_info, iter_nr=step_start_val)
      90             :       CALL cp_geo_opt_low(force_env, globenv, gopt_param, gopt_env, &
      91        1768 :                           geo_section, x0)
      92        1768 :       CALL cp_rm_iter_level(logger%iter_info, "GEO_OPT")
      93             : 
      94             :       ! Reset counter for next iteration, unless rm_restart_info==.FALSE.
      95        1768 :       my_rm_restart_info = .TRUE.
      96        1768 :       IF (PRESENT(rm_restart_info)) my_rm_restart_info = rm_restart_info
      97          48 :       IF (my_rm_restart_info) &
      98        1720 :          CALL section_vals_val_set(geo_section, "STEP_START_VAL", i_val=0)
      99             : 
     100        1768 :       DEALLOCATE (x0)
     101        1768 :       CALL gopt_f_release(gopt_env)
     102        1768 :       DEALLOCATE (gopt_param)
     103        1768 :       CALL timestop(handle)
     104             : 
     105        1768 :    END SUBROUTINE cp_geo_opt
     106             : 
     107             : ! **************************************************************************************************
     108             : !> \brief Main driver to perform rotation optimization for Dimer
     109             : !> \param gopt_env ...
     110             : !> \param x0 ...
     111             : !> \param gopt_param ...
     112             : !> \param geo_section ...
     113             : ! **************************************************************************************************
     114         264 :    SUBROUTINE cp_rot_opt(gopt_env, x0, gopt_param, geo_section)
     115             :       TYPE(gopt_f_type), POINTER                         :: gopt_env
     116             :       REAL(KIND=dp), DIMENSION(:), POINTER               :: x0
     117             :       TYPE(gopt_param_type), POINTER                     :: gopt_param
     118             :       TYPE(section_vals_type), POINTER                   :: geo_section
     119             : 
     120             :       CHARACTER(len=*), PARAMETER                        :: routineN = 'cp_rot_opt'
     121             : 
     122             :       INTEGER                                            :: handle, step_start_val
     123             :       TYPE(cp_logger_type), POINTER                      :: logger
     124             : 
     125         132 :       CALL timeset(routineN, handle)
     126         132 :       logger => cp_get_default_logger()
     127         132 :       CPASSERT(ASSOCIATED(gopt_env))
     128         132 :       CPASSERT(ASSOCIATED(gopt_env%force_env))
     129         132 :       CPASSERT(ASSOCIATED(gopt_env%globenv))
     130             : 
     131         132 :       CALL section_vals_val_get(geo_section, "STEP_START_VAL", i_val=step_start_val)
     132         132 :       CALL cp_add_iter_level(logger%iter_info, "ROT_OPT")
     133         132 :       CALL cp_iterate(logger%iter_info, iter_nr=step_start_val)
     134             :       CALL cp_geo_opt_low(gopt_env%force_env, gopt_env%globenv, gopt_param, gopt_env, &
     135         132 :                           geo_section, x0)
     136         132 :       CALL cp_rm_iter_level(logger%iter_info, "ROT_OPT")
     137             : 
     138             :       ! Reset counter for next iteration
     139         132 :       CALL section_vals_val_set(geo_section, "STEP_START_VAL", i_val=0)
     140         132 :       CALL timestop(handle)
     141             : 
     142         132 :    END SUBROUTINE cp_rot_opt
     143             : 
     144             : ! **************************************************************************************************
     145             : !> \brief call to low level geometry optimizers
     146             : !> \param force_env ...
     147             : !> \param globenv ...
     148             : !> \param gopt_param ...
     149             : !> \param gopt_env ...
     150             : !> \param geo_section ...
     151             : !> \param x0 ...
     152             : ! **************************************************************************************************
     153        1900 :    SUBROUTINE cp_geo_opt_low(force_env, globenv, gopt_param, gopt_env, &
     154             :                              geo_section, x0)
     155             :       TYPE(force_env_type), POINTER                      :: force_env
     156             :       TYPE(global_environment_type), POINTER             :: globenv
     157             :       TYPE(gopt_param_type), POINTER                     :: gopt_param
     158             :       TYPE(gopt_f_type), POINTER                         :: gopt_env
     159             :       TYPE(section_vals_type), POINTER                   :: geo_section
     160             :       REAL(KIND=dp), DIMENSION(:), POINTER               :: x0
     161             : 
     162        1900 :       CPASSERT(ASSOCIATED(force_env))
     163        1900 :       CPASSERT(ASSOCIATED(globenv))
     164        1900 :       CPASSERT(ASSOCIATED(gopt_param))
     165        1900 :       CPASSERT(ASSOCIATED(gopt_env))
     166        1900 :       CPASSERT(ASSOCIATED(x0))
     167        1900 :       CPASSERT(ASSOCIATED(geo_section))
     168             : 
     169        3028 :       SELECT CASE (gopt_param%method_id)
     170             :       CASE (default_bfgs_method_id)
     171             :          CALL geoopt_bfgs(force_env, gopt_param, globenv, &
     172        1128 :                           geo_section, gopt_env, x0)
     173             :       CASE (default_lbfgs_method_id)
     174             :          CALL geoopt_lbfgs(force_env, gopt_param, globenv, &
     175         360 :                            geo_section, gopt_env, x0)
     176             :       CASE (default_cg_method_id)
     177             :          CALL geoopt_cg(force_env, gopt_param, globenv, &
     178         412 :                         geo_section, gopt_env, x0)
     179             :       CASE DEFAULT
     180        1900 :          CPABORT("")
     181             :       END SELECT
     182             : 
     183        1900 :    END SUBROUTINE cp_geo_opt_low
     184             : 
     185             : END MODULE geo_opt