geo_opt.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 performs geometry optimization
!> \par History
!>      none
! **************************************************************************************************
MODULE geo_opt
 
   USE bfgs_optimizer,                  ONLY: geoopt_bfgs
   USE cg_optimizer,                    ONLY: geoopt_cg
   USE cp_lbfgs_geo,                    ONLY: geoopt_lbfgs
   USE cp_log_handling,                 ONLY: cp_get_default_logger,&
                                              cp_logger_type
   USE cp_output_handling,              ONLY: cp_add_iter_level,&
                                              cp_iterate,&
                                              cp_rm_iter_level
   USE force_env_types,                 ONLY: force_env_type
   USE global_types,                    ONLY: global_environment_type
   USE gopt_f_methods,                  ONLY: gopt_f_create_x0
   USE gopt_f_types,                    ONLY: gopt_f_create,&
                                              gopt_f_release,&
                                              gopt_f_type
   USE gopt_param_types,                ONLY: gopt_param_read,&
                                              gopt_param_type
   USE hfx_ace_methods,                 ONLY: hfx_ace_set_dynamic_mode
   USE input_constants,                 ONLY: default_bfgs_method_id,&
                                              default_cg_method_id,&
                                              default_lbfgs_method_id
   USE input_section_types,             ONLY: section_vals_get_subs_vals,&
                                              section_vals_type,&
                                              section_vals_val_get,&
                                              section_vals_val_set
   USE kinds,                           ONLY: dp
#include "../base/base_uses.f90"
 
   IMPLICIT NONE
   PRIVATE
 
   CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'geo_opt'
 
   PUBLIC :: cp_geo_opt, cp_rot_opt
 
CONTAINS
 
! **************************************************************************************************
!> \brief Main driver to perform geometry optimization
!> \param force_env ...
!> \param globenv ...
!> \param eval_opt_geo ...
!> \param rm_restart_info ...
! **************************************************************************************************
   SUBROUTINE cp_geo_opt(force_env, globenv, eval_opt_geo, rm_restart_info)
 
      TYPE(force_env_type), POINTER                      :: force_env
      TYPE(global_environment_type), POINTER             :: globenv
      LOGICAL, INTENT(IN), OPTIONAL                      :: eval_opt_geo, rm_restart_info
 
      CHARACTER(len=*), PARAMETER                        :: routinen = 'cp_geo_opt'
 
      INTEGER                                            :: handle, step_start_val
      LOGICAL                                            :: my_rm_restart_info
      REAL(kind=dp), DIMENSION(:), POINTER               :: x0
      TYPE(cp_logger_type), POINTER                      :: logger
      TYPE(gopt_f_type), POINTER                         :: gopt_env
      TYPE(gopt_param_type), POINTER                     :: gopt_param
      TYPE(section_vals_type), POINTER                   :: geo_section, root_section
 
      CALL timeset(routinen, handle)
      logger => cp_get_default_logger()
 
      cpassert(ASSOCIATED(force_env))
      cpassert(ASSOCIATED(globenv))
      NULLIFY (gopt_param, gopt_env, x0)
 
      ! Tell ACE that this is a dynamic run: full HFX is used for the
      ! entire first geometry step so that wavefunction extrapolation
      ! delivers a near-converged C_occ to step 1, making the ACE
      ! projector BUILD there accurate.
      CALL hfx_ace_set_dynamic_mode(.true.)
 
      root_section => force_env%root_section
      geo_section => section_vals_get_subs_vals(root_section, "MOTION%GEO_OPT")
 
      ALLOCATE (gopt_param)
      CALL gopt_param_read(gopt_param, geo_section)
      CALL gopt_f_create(gopt_env, gopt_param, force_env=force_env, globenv=globenv, &
                         geo_opt_section=geo_section, eval_opt_geo=eval_opt_geo)
      CALL gopt_f_create_x0(gopt_env, x0)
 
      CALL section_vals_val_get(geo_section, "STEP_START_VAL", i_val=step_start_val)
      CALL cp_add_iter_level(logger%iter_info, "GEO_OPT")
      CALL cp_iterate(logger%iter_info, iter_nr=step_start_val)
      CALL cp_geo_opt_low(force_env, globenv, gopt_param, gopt_env, &
                          geo_section, x0)
      CALL cp_rm_iter_level(logger%iter_info, "GEO_OPT")
 
      ! Reset counter for next iteration, unless rm_restart_info==.FALSE.
      my_rm_restart_info = .true.
      IF (PRESENT(rm_restart_info)) my_rm_restart_info = rm_restart_info
      IF (my_rm_restart_info) THEN
         CALL section_vals_val_set(geo_section, "STEP_START_VAL", i_val=0)
      END IF
 
      DEALLOCATE (x0)
      CALL gopt_f_release(gopt_env)
      DEALLOCATE (gopt_param)
      CALL timestop(handle)
 
   END SUBROUTINE cp_geo_opt
 
! **************************************************************************************************
!> \brief Main driver to perform rotation optimization for Dimer
!> \param gopt_env ...
!> \param x0 ...
!> \param gopt_param ...
!> \param geo_section ...
! **************************************************************************************************
   SUBROUTINE cp_rot_opt(gopt_env, x0, gopt_param, geo_section)
      TYPE(gopt_f_type), POINTER                         :: gopt_env
      REAL(kind=dp), DIMENSION(:), POINTER               :: x0
      TYPE(gopt_param_type), POINTER                     :: gopt_param
      TYPE(section_vals_type), POINTER                   :: geo_section
 
      CHARACTER(len=*), PARAMETER                        :: routinen = 'cp_rot_opt'
 
      INTEGER                                            :: handle, step_start_val
      TYPE(cp_logger_type), POINTER                      :: logger
 
      CALL timeset(routinen, handle)
      logger => cp_get_default_logger()
      cpassert(ASSOCIATED(gopt_env))
      cpassert(ASSOCIATED(gopt_env%force_env))
      cpassert(ASSOCIATED(gopt_env%globenv))
 
      CALL section_vals_val_get(geo_section, "STEP_START_VAL", i_val=step_start_val)
      CALL cp_add_iter_level(logger%iter_info, "ROT_OPT")
      CALL cp_iterate(logger%iter_info, iter_nr=step_start_val)
      CALL cp_geo_opt_low(gopt_env%force_env, gopt_env%globenv, gopt_param, gopt_env, &
                          geo_section, x0)
      CALL cp_rm_iter_level(logger%iter_info, "ROT_OPT")
 
      ! Reset counter for next iteration
      CALL section_vals_val_set(geo_section, "STEP_START_VAL", i_val=0)
      CALL timestop(handle)
 
   END SUBROUTINE cp_rot_opt
 
! **************************************************************************************************
!> \brief call to low level geometry optimizers
!> \param force_env ...
!> \param globenv ...
!> \param gopt_param ...
!> \param gopt_env ...
!> \param geo_section ...
!> \param x0 ...
! **************************************************************************************************
   SUBROUTINE cp_geo_opt_low(force_env, globenv, gopt_param, gopt_env, &
                             geo_section, x0)
      TYPE(force_env_type), POINTER                      :: force_env
      TYPE(global_environment_type), POINTER             :: globenv
      TYPE(gopt_param_type), POINTER                     :: gopt_param
      TYPE(gopt_f_type), POINTER                         :: gopt_env
      TYPE(section_vals_type), POINTER                   :: geo_section
      REAL(kind=dp), DIMENSION(:), POINTER               :: x0
 
      cpassert(ASSOCIATED(force_env))
      cpassert(ASSOCIATED(globenv))
      cpassert(ASSOCIATED(gopt_param))
      cpassert(ASSOCIATED(gopt_env))
      cpassert(ASSOCIATED(x0))
      cpassert(ASSOCIATED(geo_section))
 
      SELECT CASE (gopt_param%method_id)
      CASE (default_bfgs_method_id)
         CALL geoopt_bfgs(force_env, gopt_param, globenv, &
                          geo_section, gopt_env, x0)
      CASE (default_lbfgs_method_id)
         CALL geoopt_lbfgs(force_env, gopt_param, globenv, &
                           geo_section, gopt_env, x0)
      CASE (default_cg_method_id)
         CALL geoopt_cg(force_env, gopt_param, globenv, &
                        geo_section, gopt_env, x0)
      CASE DEFAULT
         cpabort("Invalid or not yet implemented method for optimization")
      END SELECT
 
   END SUBROUTINE cp_geo_opt_low
 
END MODULE geo_opt