gopt_param_types.F

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!--------------------------------------------------------------------------------------------------!
!   CP2K: A general program to perform molecular dynamics simulations                              !
!   Copyright 2000-2026 CP2K developers group <https://cp2k.org>                                   !
!                                                                                                  !
!   SPDX-License-Identifier: GPL-2.0-or-later                                                      !
!--------------------------------------------------------------------------------------------------!
 
! **************************************************************************************************
!> \brief contains typo and related routines to handle parameters controlling the
!>      GEO_OPT module
!> \par History
!>      none
! **************************************************************************************************
MODULE gopt_param_types
 
   USE input_constants,                 ONLY: default_bfgs_method_id,&
                                              default_cell_method_id,&
                                              default_cg_method_id,&
                                              default_lbfgs_method_id,&
                                              default_ts_method_id,&
                                              none_ts_method_id
   USE input_section_types,             ONLY: section_vals_type,&
                                              section_vals_val_get
   USE kinds,                           ONLY: dp
#include "../base/base_uses.f90"
 
   IMPLICIT NONE
   PRIVATE
 
   LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .true.
   CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'gopt_param_types'
 
   PUBLIC :: gopt_param_type
   PUBLIC :: gopt_param_read
 
! **************************************************************************************************
!> \brief stores the parameters nedeed for a geometry optimization
!> \param method_id the optimization method
!> \param wanted_proj_gradient the wanted accuracy on the projected gradient
!> \param wanted_rel_f_error ...
!> \param max_h_rank maximum rank of the hessian approximation
!> \param max_f_per_iter maximum number of function evaluations per iteration
!> \param max_iter maximum number of iterations
!> \par History
!>      08.2003 created [fawzi]
!> \author Fawzi Mohamed
! **************************************************************************************************
   TYPE cg_ls_param_type
      INTEGER         :: brent_max_iter = 0, type_id = default_cell_method_id
      REAL(KIND=dp) :: brent_tol = 0.0_dp, brack_limit = 0.0_dp, initial_step = 0.0_dp, max_step = 0.0_dp
      LOGICAL         :: grad_only = .false.
   END TYPE cg_ls_param_type
 
! **************************************************************************************************
   TYPE gopt_param_type
      LOGICAL                  :: fletcher_reeves = .false.
      INTEGER                  :: method_id = default_cell_method_id, type_id = default_cell_method_id
      INTEGER                  :: ts_method_id = 0, shellcore_method_id = 0
      INTEGER                  :: max_f_per_iter = 0, max_iter = 0, max_h_rank = 0
      INTEGER                  :: max_steep_steps = 0, print_control = 0
      REAL(kind=dp)            :: restart_limit = 0.0_dp
      REAL(kind=dp)            :: trust_radius = -1.0_dp, wanted_proj_gradient = 0.0_dp, wanted_rel_f_error = 0.0_dp
      REAL(kind=dp)            :: max_dr = 0.0_dp, max_force = 0.0_dp, rms_dr = 0.0_dp, rms_force = 0.0_dp
      REAL(kind=dp)            :: dimer_angle_tol = 0.0_dp
      TYPE(cg_ls_param_type)   :: cg_ls = cg_ls_param_type()
   END TYPE gopt_param_type
 
CONTAINS
 
! **************************************************************************************************
!> \brief reads the parameters of the geopmetry optimizer
!> \param gopt_param ...
!> \param gopt_section ...
!> \param type_id ...
!> \par History
!>      08.2003 created [fawzi]
!> \author Fawzi Mohamed
! **************************************************************************************************
   SUBROUTINE gopt_param_read(gopt_param, gopt_section, type_id)
      TYPE(gopt_param_type), INTENT(OUT)                 :: gopt_param
      TYPE(section_vals_type), POINTER                   :: gopt_section
      INTEGER, INTENT(IN), OPTIONAL                      :: type_id
 
      LOGICAL                                            :: explicit
 
      cpassert(ASSOCIATED(gopt_section))
 
      IF (PRESENT(type_id)) THEN
         gopt_param%type_id = type_id
      ELSE
         CALL section_vals_val_get(gopt_section, "TYPE", i_val=gopt_param%type_id)
      END IF
      CALL section_vals_val_get(gopt_section, "OPTIMIZER", i_val=gopt_param%method_id)
 
      CALL section_vals_val_get(gopt_section, "MAX_ITER", i_val=gopt_param%max_iter)
      CALL section_vals_val_get(gopt_section, "MAX_DR", r_val=gopt_param%max_dr)
      CALL section_vals_val_get(gopt_section, "MAX_FORCE", r_val=gopt_param%max_force)
      CALL section_vals_val_get(gopt_section, "RMS_DR", r_val=gopt_param%rms_dr)
      CALL section_vals_val_get(gopt_section, "RMS_FORCE", r_val=gopt_param%rms_force)
 
      SELECT CASE (gopt_param%method_id)
      CASE (default_lbfgs_method_id)
         CALL section_vals_val_get(gopt_section, "LBFGS%MAX_H_RANK", i_val=gopt_param%max_h_rank)
         CALL section_vals_val_get(gopt_section, "LBFGS%MAX_F_PER_ITER", i_val=gopt_param%max_f_per_iter)
         CALL section_vals_val_get(gopt_section, "LBFGS%TRUST_RADIUS", r_val=gopt_param%trust_radius)
         CALL section_vals_val_get(gopt_section, "LBFGS%WANTED_PROJ_GRADIENT", r_val=gopt_param%wanted_proj_gradient)
         CALL section_vals_val_get(gopt_section, "LBFGS%WANTED_REL_F_ERROR", r_val=gopt_param%wanted_rel_f_error)
         CALL section_vals_val_get(gopt_section, "LBFGS%__CONTROL_VAL", explicit=explicit)
         IF (explicit) THEN
            CALL section_vals_val_get(gopt_section, "LBFGS%__CONTROL_VAL", i_val=gopt_param%print_control)
         ELSE
            CALL section_vals_val_get(gopt_section, "LBFGS%PRINT_LEVEL", i_val=gopt_param%print_control)
         END IF
      CASE (default_bfgs_method_id)
         ! Do nothing
      CASE (default_cg_method_id)
         CALL section_vals_val_get(gopt_section, "CG%FLETCHER_REEVES", l_val=gopt_param%Fletcher_Reeves)
         CALL section_vals_val_get(gopt_section, "CG%MAX_STEEP_STEPS", i_val=gopt_param%max_steep_steps)
         CALL section_vals_val_get(gopt_section, "CG%RESTART_LIMIT", r_val=gopt_param%restart_limit)
         CALL section_vals_val_get(gopt_section, "CG%LINE_SEARCH%TYPE", i_val=gopt_param%cg_ls%type_id)
         CALL section_vals_val_get(gopt_section, "CG%LINE_SEARCH%GOLD%INITIAL_STEP", &
                                   r_val=gopt_param%cg_ls%initial_step)
         CALL section_vals_val_get(gopt_section, "CG%LINE_SEARCH%GOLD%BRENT_TOL", &
                                   r_val=gopt_param%cg_ls%brent_tol)
         CALL section_vals_val_get(gopt_section, "CG%LINE_SEARCH%GOLD%BRENT_MAX_ITER", &
                                   i_val=gopt_param%cg_ls%brent_max_iter)
         CALL section_vals_val_get(gopt_section, "CG%LINE_SEARCH%GOLD%BRACK_LIMIT", &
                                   r_val=gopt_param%cg_ls%brack_limit)
         CALL section_vals_val_get(gopt_section, "CG%LINE_SEARCH%2PNT%MAX_ALLOWED_STEP", &
                                   r_val=gopt_param%cg_ls%max_step)
         CALL section_vals_val_get(gopt_section, "CG%LINE_SEARCH%2PNT%LINMIN_GRAD_ONLY", &
                                   l_val=gopt_param%cg_ls%grad_only)
      END SELECT
 
      IF (gopt_param%type_id == default_ts_method_id) THEN
         CALL section_vals_val_get(gopt_section, "TRANSITION_STATE%METHOD", i_val=gopt_param%ts_method_id)
      ELSE
         gopt_param%ts_method_id = none_ts_method_id
      END IF
 
   END SUBROUTINE gopt_param_read
 
END MODULE gopt_param_types