LCOV - code coverage report
Current view: top level - src/motion - cell_opt.F (source / functions) Coverage Total Hit
Test: CP2K Regtests (git:42dac4a) Lines: 100.0 % 39 39
Test Date: 2025-07-25 12:55:17 Functions: 100.0 % 2 2

            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 CELL optimization
      10              : !> \par History
      11              : !>      03.2008 - Teodoro Laino [tlaino] - University of Zurich - Cell Optimization
      12              : ! **************************************************************************************************
      13              : MODULE cell_opt
      14              :    USE bfgs_optimizer,                  ONLY: geoopt_bfgs
      15              :    USE cg_optimizer,                    ONLY: geoopt_cg
      16              :    USE cp_lbfgs_geo,                    ONLY: geoopt_lbfgs
      17              :    USE cp_log_handling,                 ONLY: cp_get_default_logger,&
      18              :                                               cp_logger_type
      19              :    USE cp_output_handling,              ONLY: cp_add_iter_level,&
      20              :                                               cp_iterate,&
      21              :                                               cp_rm_iter_level
      22              :    USE force_env_types,                 ONLY: force_env_type
      23              :    USE global_types,                    ONLY: global_environment_type
      24              :    USE gopt_f_methods,                  ONLY: gopt_f_create_x0
      25              :    USE gopt_f_types,                    ONLY: gopt_f_create,&
      26              :                                               gopt_f_release,&
      27              :                                               gopt_f_type
      28              :    USE gopt_param_types,                ONLY: gopt_param_read,&
      29              :                                               gopt_param_type
      30              :    USE input_constants,                 ONLY: default_bfgs_method_id,&
      31              :                                               default_cell_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              :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'cell_opt'
      44              : 
      45              :    PUBLIC :: cp_cell_opt
      46              : 
      47              : CONTAINS
      48              : 
      49              : ! **************************************************************************************************
      50              : !> \brief Main driver to perform geometry optimization
      51              : !> \param force_env ...
      52              : !> \param globenv ...
      53              : !> \author Teodoro Laino [tlaino] - University of Zurich - 03.2008
      54              : ! **************************************************************************************************
      55          436 :    SUBROUTINE cp_cell_opt(force_env, globenv)
      56              :       TYPE(force_env_type), POINTER                      :: force_env
      57              :       TYPE(global_environment_type), POINTER             :: globenv
      58              : 
      59              :       CHARACTER(len=*), PARAMETER                        :: routineN = 'cp_cell_opt'
      60              : 
      61              :       INTEGER                                            :: handle, step_start_val
      62          218 :       REAL(KIND=dp), DIMENSION(:), POINTER               :: x0
      63              :       TYPE(cp_logger_type), POINTER                      :: logger
      64              :       TYPE(gopt_f_type), POINTER                         :: gopt_env
      65              :       TYPE(gopt_param_type), POINTER                     :: gopt_param
      66              :       TYPE(section_vals_type), POINTER                   :: force_env_section, geo_section, &
      67              :                                                             root_section
      68              : 
      69          218 :       CALL timeset(routineN, handle)
      70          218 :       logger => cp_get_default_logger()
      71          218 :       CPASSERT(ASSOCIATED(force_env))
      72          218 :       CPASSERT(ASSOCIATED(globenv))
      73          218 :       NULLIFY (gopt_param, force_env_section, gopt_env, x0)
      74          218 :       root_section => force_env%root_section
      75          218 :       force_env_section => force_env%force_env_section
      76          218 :       geo_section => section_vals_get_subs_vals(root_section, "MOTION%CELL_OPT")
      77              : 
      78          218 :       ALLOCATE (gopt_param)
      79          218 :       CALL gopt_param_read(gopt_param, geo_section, type_id=default_cell_method_id)
      80              :       CALL gopt_f_create(gopt_env, gopt_param, force_env=force_env, globenv=globenv, &
      81          218 :                          geo_opt_section=geo_section)
      82          218 :       CALL gopt_f_create_x0(gopt_env, x0)
      83              : 
      84          218 :       CALL section_vals_val_get(geo_section, "STEP_START_VAL", i_val=step_start_val)
      85          218 :       CALL cp_add_iter_level(logger%iter_info, "CELL_OPT")
      86          218 :       CALL cp_iterate(logger%iter_info, iter_nr=step_start_val)
      87              :       CALL cp_cell_opt_low(force_env, globenv, gopt_param, gopt_env, &
      88          218 :                            force_env_section, geo_section, x0)
      89          218 :       CALL cp_rm_iter_level(logger%iter_info, "CELL_OPT")
      90              : 
      91              :       ! Reset counter for next iteration
      92          218 :       CALL section_vals_val_set(geo_section, "STEP_START_VAL", i_val=0)
      93          218 :       DEALLOCATE (x0)
      94          218 :       CALL gopt_f_release(gopt_env)
      95          218 :       DEALLOCATE (gopt_param)
      96          218 :       CALL timestop(handle)
      97              : 
      98          218 :    END SUBROUTINE cp_cell_opt
      99              : 
     100              : ! **************************************************************************************************
     101              : !> \brief call to low level geometry optimizers
     102              : !> \param force_env ...
     103              : !> \param globenv ...
     104              : !> \param gopt_param ...
     105              : !> \param gopt_env ...
     106              : !> \param force_env_section ...
     107              : !> \param geo_section ...
     108              : !> \param x0 ...
     109              : !> \author Teodoro Laino [tlaino] - University of Zurich - 03.2008
     110              : ! **************************************************************************************************
     111          218 :    SUBROUTINE cp_cell_opt_low(force_env, globenv, gopt_param, gopt_env, force_env_section, &
     112              :                               geo_section, x0)
     113              :       TYPE(force_env_type), POINTER                      :: force_env
     114              :       TYPE(global_environment_type), POINTER             :: globenv
     115              :       TYPE(gopt_param_type), POINTER                     :: gopt_param
     116              :       TYPE(gopt_f_type), POINTER                         :: gopt_env
     117              :       TYPE(section_vals_type), POINTER                   :: force_env_section, geo_section
     118              :       REAL(KIND=dp), DIMENSION(:), POINTER               :: x0
     119              : 
     120          218 :       CPASSERT(ASSOCIATED(force_env))
     121          218 :       CPASSERT(ASSOCIATED(globenv))
     122          218 :       CPASSERT(ASSOCIATED(gopt_param))
     123          218 :       CPASSERT(ASSOCIATED(gopt_env))
     124          218 :       CPASSERT(ASSOCIATED(x0))
     125          218 :       CPASSERT(ASSOCIATED(force_env_section))
     126          218 :       CPASSERT(ASSOCIATED(geo_section))
     127              :       MARK_USED(force_env_section)
     128              : 
     129          340 :       SELECT CASE (gopt_param%method_id)
     130              :       CASE (default_bfgs_method_id)
     131              :          CALL geoopt_bfgs(force_env, gopt_param, globenv, &
     132          122 :                           geo_section, gopt_env, x0)
     133              :       CASE (default_lbfgs_method_id)
     134              :          CALL geoopt_lbfgs(force_env, gopt_param, globenv, &
     135           48 :                            geo_section, gopt_env, x0)
     136              :       CASE (default_cg_method_id)
     137              :          CALL geoopt_cg(force_env, gopt_param, globenv, &
     138           48 :                         geo_section, gopt_env, x0)
     139              :       CASE DEFAULT
     140          218 :          CPABORT("")
     141              :       END SELECT
     142              : 
     143          218 :    END SUBROUTINE cp_cell_opt_low
     144              : 
     145              : END MODULE cell_opt
        

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