d4/d97/cp__lbfgs__geo_8F_source.html

 !--------------------------------------------------------------------------------------------------!

 !   CP2K: A general program to perform molecular dynamics simulations                              !

 !   Copyright 2000-2024 CP2K developers group <https://cp2k.org>                                   !

 !                                                                                                  !

 !   SPDX-License-Identifier: GPL-2.0-or-later                                                      !

 !--------------------------------------------------------------------------------------------------!


 ! **************************************************************************************************

 !> \brief Main driver for L-BFGS optimizer

 !> \par History

 !>      01.2020 Space Group Symmetry introduced by Pierre-André Cazade [pcazade]

 ! **************************************************************************************************

 MODULE cp_lbfgs_geo

    USE cell_types,                      ONLY: cell_type

    USE cp_external_control,             ONLY: external_control

    USE cp_lbfgs_optimizer_gopt,         ONLY: cp_lbfgs_opt_gopt_type,&

                                               cp_opt_gopt_create,&

                                               cp_opt_gopt_next,&

                                               cp_opt_gopt_release,&

                                               cp_opt_gopt_stop

    USE cp_log_handling,                 ONLY: cp_get_default_logger,&

                                               cp_logger_type

    USE cp_output_handling,              ONLY: cp_iterate,&

                                               cp_print_key_finished_output,&

                                               cp_print_key_unit_nr

    USE cp_subsys_types,                 ONLY: cp_subsys_type

    USE force_env_types,                 ONLY: force_env_get,&

                                               force_env_type

    USE global_types,                    ONLY: global_environment_type

    USE gopt_f_methods,                  ONLY: gopt_f_ii,&

                                               gopt_f_io_finalize,&

                                               print_geo_opt_header,&

                                               print_geo_opt_nc

    USE gopt_f_types,                    ONLY: gopt_f_type

    USE gopt_param_types,                ONLY: gopt_param_type

    USE input_constants,                 ONLY: default_ts_method_id

    USE input_section_types,             ONLY: section_vals_type,&

                                               section_vals_val_get,&

                                               section_vals_val_set

    USE kinds,                           ONLY: dp

    USE message_passing,                 ONLY: mp_para_env_type

    USE space_groups,                    ONLY: identify_space_group,&

                                               print_spgr,&

                                               spgr_apply_rotations_coord

    USE space_groups_types,              ONLY: spgr_type

 #include "../base/base_uses.f90"


    IMPLICIT NONE

    PRIVATE


    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'cp_lbfgs_geo'


    PUBLIC :: geoopt_lbfgs


 CONTAINS


 ! **************************************************************************************************

 !> \brief ...

 !> \param force_env ...

 !> \param gopt_param ...

 !> \param globenv ...

 !> \param geo_section ...

 !> \param gopt_env ...

 !> \param x0 ...

 !> \par History

 !>      08.2003 created [fawzi]

 !>      01.2020 modified [pcazade]

 !> \author Fawzi Mohamed

 ! **************************************************************************************************

    SUBROUTINE geoopt_lbfgs(force_env, gopt_param, globenv, geo_section, gopt_env, &

                            x0)

       TYPE(force_env_type), POINTER                      :: force_env

       TYPE(gopt_param_type), POINTER                     :: gopt_param

       TYPE(global_environment_type), POINTER             :: globenv

       TYPE(section_vals_type), POINTER                   :: geo_section

       TYPE(gopt_f_type), POINTER                         :: gopt_env

       REAL(kind=dp), DIMENSION(:), POINTER               :: x0


       CHARACTER(len=*), PARAMETER                        :: routinen = 'geoopt_lbfgs'


       INTEGER                                            :: handle, iter_nr, its, output_unit

       LOGICAL                                            :: converged, should_stop

       REAL(kind=dp)                                      :: trust_radius

       TYPE(cell_type), POINTER                           :: cell

       TYPE(cp_lbfgs_opt_gopt_type), POINTER              :: optimizer

       TYPE(cp_logger_type), POINTER                      :: logger

       TYPE(cp_subsys_type), POINTER                      :: subsys

       TYPE(mp_para_env_type), POINTER                    :: para_env

       TYPE(section_vals_type), POINTER                   :: root_section

       TYPE(spgr_type), POINTER                           :: spgr


       CALL timeset(routinen, handle)


       NULLIFY (optimizer, para_env, spgr)

       logger => cp_get_default_logger()

       spgr => gopt_env%spgr

       root_section => force_env%root_section

       cpassert(ASSOCIATED(force_env))

       cpassert(ASSOCIATED(gopt_param))


       ! collecting subsys

       CALL force_env_get(force_env, para_env=para_env, cell=cell, subsys=subsys)


       ! Geometry optimization starts now

       output_unit = cp_print_key_unit_nr(logger, geo_section, "PRINT%PROGRAM_RUN_INFO", &

                                          extension=".geoLog")

       CALL print_geo_opt_header(gopt_env, output_unit, "L-BFGS")


       ! finds space group

       CALL section_vals_val_get(geo_section, "KEEP_SPACE_GROUP", l_val=spgr%keep_space_group)

       IF (spgr%keep_space_group) THEN

          CALL identify_space_group(subsys, geo_section, gopt_env, output_unit)

          CALL spgr_apply_rotations_coord(spgr, x0)

          CALL print_spgr(spgr)

       END IF


       ! Stop if not implemented

       IF (gopt_env%type_id == default_ts_method_id) &

          cpabort("BFGS method not yet working with DIMER")


       CALL section_vals_val_get(geo_section, "LBFGS%TRUST_RADIUS", r_val=trust_radius)

       ALLOCATE (optimizer)

       CALL cp_opt_gopt_create(optimizer, para_env=para_env, obj_funct=gopt_env, &

                               x0=x0, wanted_relative_f_delta=gopt_param%wanted_rel_f_error, &

                               wanted_projected_gradient=gopt_param%wanted_proj_gradient, m=gopt_param%max_h_rank, &

                               max_f_per_iter=gopt_param%max_f_per_iter, trust_radius=trust_radius)

       CALL cp_iterate(logger%iter_info, increment=0, iter_nr_out=iter_nr)

       converged = .false.


       DO its = iter_nr + 1, gopt_param%max_iter

          CALL cp_iterate(logger%iter_info, last=(its == gopt_param%max_iter))

          CALL section_vals_val_set(geo_section, "STEP_START_VAL", i_val=its)

          CALL gopt_f_ii(its, output_unit)


          ! Real optimization step..

          IF (.NOT. cp_opt_gopt_next(optimizer, geo_section=geo_section, &

                                     force_env=force_env, gopt_param=gopt_param, &

                                     converged=converged, spgr=spgr)) EXIT


          ! Check for an external exit command

          CALL external_control(should_stop, "GEO", globenv=globenv)

          IF (should_stop) THEN

             CALL cp_opt_gopt_stop(optimizer)

             EXIT

          END IF

          IF (its == gopt_param%max_iter) EXIT

       END DO


       IF ((its == gopt_param%max_iter) .AND. (.NOT. converged)) THEN

          CALL print_geo_opt_nc(gopt_env, output_unit)

       END IF


       ! Write final output information, if converged

       CALL cp_iterate(logger%iter_info, last=.true., increment=0)

       CALL gopt_f_io_finalize(gopt_env, force_env, optimizer%x, converged, its, root_section, &

                               optimizer%para_env, optimizer%master, output_unit)


       CALL cp_opt_gopt_release(optimizer)

       DEALLOCATE (optimizer)

       CALL cp_print_key_finished_output(output_unit, logger, geo_section, &

                                         "PRINT%PROGRAM_RUN_INFO")


       CALL timestop(handle)


    END SUBROUTINE geoopt_lbfgs


 END MODULE cp_lbfgs_geo

cell_types
Handles all functions related to the CELL.
Definition: cell_types.F:15

cp_external_control
Routines to handle the external control of CP2K.
Definition: cp_external_control.F:15

cp_external_control::external_control
subroutine, public external_control(should_stop, flag, globenv, target_time, start_time, force_check)
External manipulations during a run : when the <PROJECT_NAME>.EXIT_$runtype command is sent the progr...
Definition: cp_external_control.F:90

cp_lbfgs_geo
Main driver for L-BFGS optimizer.
Definition: cp_lbfgs_geo.F:13

cp_lbfgs_geo::geoopt_lbfgs
subroutine, public geoopt_lbfgs(force_env, gopt_param, globenv, geo_section, gopt_env, x0)
...
Definition: cp_lbfgs_geo.F:72

cp_lbfgs_optimizer_gopt
routines that optimize a functional using the limited memory bfgs quasi-newton method....
Definition: cp_lbfgs_optimizer_gopt.F:22

cp_lbfgs_optimizer_gopt::cp_opt_gopt_create
subroutine, public cp_opt_gopt_create(optimizer, para_env, obj_funct, x0, m, print_every, wanted_relative_f_delta, wanted_projected_gradient, lower_bound, upper_bound, kind_of_bound, master, max_f_per_iter, trust_radius)
initializes the optimizer
Definition: cp_lbfgs_optimizer_gopt.F:205

cp_lbfgs_optimizer_gopt::cp_opt_gopt_next
logical function, public cp_opt_gopt_next(optimizer, n_iter, f, last_f, projected_gradient, converged, geo_section, force_env, gopt_param, spgr)
goes to the next optimal point (after an optimizer iteration) returns true if converged
Definition: cp_lbfgs_optimizer_gopt.F:774

cp_lbfgs_optimizer_gopt::cp_opt_gopt_stop
subroutine, public cp_opt_gopt_stop(optimizer)
stops the optimization
Definition: cp_lbfgs_optimizer_gopt.F:802

cp_lbfgs_optimizer_gopt::cp_opt_gopt_release
subroutine, public cp_opt_gopt_release(optimizer)
releases the optimizer (see doc/ReferenceCounting.html)
Definition: cp_lbfgs_optimizer_gopt.F:304

cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition: cp_log_handling.F:41

cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition: cp_log_handling.F:234

cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition: cp_output_handling.F:25

cp_output_handling::cp_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
Definition: cp_output_handling.F:803

cp_output_handling::cp_print_key_finished_output
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
Definition: cp_output_handling.F:1013

cp_output_handling::cp_iterate
subroutine, public cp_iterate(iteration_info, last, iter_nr, increment, iter_nr_out)
adds one to the actual iteration
Definition: cp_output_handling.F:574

cp_subsys_types
types that represent a subsys, i.e. a part of the system
Definition: cp_subsys_types.F:16

force_env_types
Interface for the force calculations.
Definition: force_env_types.F:18

force_env_types::force_env_get
recursive subroutine, public force_env_get(force_env, in_use, fist_env, qs_env, meta_env, fp_env, subsys, para_env, potential_energy, additional_potential, kinetic_energy, harmonic_shell, kinetic_shell, cell, sub_force_env, qmmm_env, qmmmx_env, eip_env, pwdft_env, globenv, input, force_env_section, method_name_id, root_section, mixed_env, nnp_env, embed_env)
returns various attributes about the force environment
Definition: force_env_types.F:329

global_types
Define type storing the global information of a run. Keep the amount of stored data small....
Definition: global_types.F:21

gopt_f_methods
contains a functional that calculates the energy and its derivatives for the geometry optimizer
Definition: gopt_f_methods.F:14

gopt_f_methods::print_geo_opt_header
subroutine, public print_geo_opt_header(gopt_env, output_unit, label)
...
Definition: gopt_f_methods.F:870

gopt_f_methods::gopt_f_io_finalize
recursive subroutine, public gopt_f_io_finalize(gopt_env, force_env, x0, conv, its, root_section, para_env, master, output_unit)
Handles the Output at the end of an optimization run.
Definition: gopt_f_methods.F:384

gopt_f_methods::print_geo_opt_nc
subroutine, public print_geo_opt_nc(gopt_env, output_unit)
...
Definition: gopt_f_methods.F:909

gopt_f_methods::gopt_f_ii
subroutine, public gopt_f_ii(its, output_unit)
Prints iteration step of the optimization procedure on screen.
Definition: gopt_f_methods.F:196

gopt_f_types
contains a functional that calculates the energy and its derivatives for the geometry optimizer
Definition: gopt_f_types.F:15

gopt_param_types
contains typo and related routines to handle parameters controlling the GEO_OPT module
Definition: gopt_param_types.F:14

input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition: input_constants.F:17

input_constants::default_ts_method_id
integer, parameter, public default_ts_method_id
Definition: input_constants.F:535

input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition: input_section_types.F:15

input_section_types::section_vals_val_set
subroutine, public section_vals_val_set(section_vals, keyword_name, i_rep_section, i_rep_val, val, l_val, i_val, r_val, c_val, l_vals_ptr, i_vals_ptr, r_vals_ptr, c_vals_ptr)
sets the requested value
Definition: input_section_types.F:1216

input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition: input_section_types.F:1040

kinds
Defines the basic variable types.
Definition: kinds.F:23

kinds::dp
integer, parameter, public dp
Definition: kinds.F:34

message_passing
Interface to the message passing library MPI.
Definition: message_passing.F:23

space_groups_types
Space Group Symmetry Type Module (version 1.0, Ferbruary 12, 2021)
Definition: space_groups_types.F:14

space_groups
Space Group Symmetry Module (version 1.0, January 16, 2020)
Definition: space_groups.F:14

space_groups::print_spgr
subroutine, public print_spgr(spgr)
routine prints Space Group Information.
Definition: space_groups.F:830

space_groups::spgr_apply_rotations_coord
subroutine, public spgr_apply_rotations_coord(spgr, coord)
routine applies the rotation matrices to the coordinates.
Definition: space_groups.F:618

space_groups::identify_space_group
subroutine, public identify_space_group(subsys, geo_section, gopt_env, iunit)
routine indentifies the space group and finds rotation matrices.
Definition: space_groups.F:286