LCOV - code coverage report
Current view: top level - src/motion - geo_opt.F (source / functions) Coverage Total Hit
Test: CP2K Regtests (git:42dac4a) Lines: 100.0 % 54 54
Test Date: 2025-07-25 12:55:17 Functions: 100.0 % 3 3

            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         5253 :    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         1751 :       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         1751 :       CALL timeset(routineN, handle)
      74         1751 :       logger => cp_get_default_logger()
      75         1751 :       CPASSERT(ASSOCIATED(force_env))
      76         1751 :       CPASSERT(ASSOCIATED(globenv))
      77         1751 :       NULLIFY (gopt_param, gopt_env, x0)
      78         1751 :       root_section => force_env%root_section
      79         1751 :       geo_section => section_vals_get_subs_vals(root_section, "MOTION%GEO_OPT")
      80              : 
      81         1751 :       ALLOCATE (gopt_param)
      82         1751 :       CALL gopt_param_read(gopt_param, geo_section)
      83              :       CALL gopt_f_create(gopt_env, gopt_param, force_env=force_env, globenv=globenv, &
      84         1751 :                          geo_opt_section=geo_section, eval_opt_geo=eval_opt_geo)
      85         1751 :       CALL gopt_f_create_x0(gopt_env, x0)
      86              : 
      87         1751 :       CALL section_vals_val_get(geo_section, "STEP_START_VAL", i_val=step_start_val)
      88         1751 :       CALL cp_add_iter_level(logger%iter_info, "GEO_OPT")
      89         1751 :       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         1751 :                           geo_section, x0)
      92         1751 :       CALL cp_rm_iter_level(logger%iter_info, "GEO_OPT")
      93              : 
      94              :       ! Reset counter for next iteration, unless rm_restart_info==.FALSE.
      95         1751 :       my_rm_restart_info = .TRUE.
      96         1751 :       IF (PRESENT(rm_restart_info)) my_rm_restart_info = rm_restart_info
      97           25 :       IF (my_rm_restart_info) &
      98         1726 :          CALL section_vals_val_set(geo_section, "STEP_START_VAL", i_val=0)
      99              : 
     100         1751 :       DEALLOCATE (x0)
     101         1751 :       CALL gopt_f_release(gopt_env)
     102         1751 :       DEALLOCATE (gopt_param)
     103         1751 :       CALL timestop(handle)
     104              : 
     105         1751 :    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         1883 :    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         1883 :       CPASSERT(ASSOCIATED(force_env))
     163         1883 :       CPASSERT(ASSOCIATED(globenv))
     164         1883 :       CPASSERT(ASSOCIATED(gopt_param))
     165         1883 :       CPASSERT(ASSOCIATED(gopt_env))
     166         1883 :       CPASSERT(ASSOCIATED(x0))
     167         1883 :       CPASSERT(ASSOCIATED(geo_section))
     168              : 
     169         2994 :       SELECT CASE (gopt_param%method_id)
     170              :       CASE (default_bfgs_method_id)
     171              :          CALL geoopt_bfgs(force_env, gopt_param, globenv, &
     172         1111 :                           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         1883 :          CPABORT("")
     181              :       END SELECT
     182              : 
     183         1883 :    END SUBROUTINE cp_geo_opt_low
     184              : 
     185              : END MODULE geo_opt
        

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