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 Main driver for L-BFGS optimizer
10 : !> \par History
11 : !> 01.2020 Space Group Symmetry introduced by Pierre-André Cazade [pcazade]
12 : ! **************************************************************************************************
13 : MODULE cp_lbfgs_geo
14 : USE cell_types, ONLY: cell_type
15 : USE cp_external_control, ONLY: external_control
16 : USE cp_lbfgs_optimizer_gopt, ONLY: cp_lbfgs_opt_gopt_type,&
17 : cp_opt_gopt_create,&
18 : cp_opt_gopt_next,&
19 : cp_opt_gopt_release,&
20 : cp_opt_gopt_stop
21 : USE cp_log_handling, ONLY: cp_get_default_logger,&
22 : cp_logger_type
23 : USE cp_output_handling, ONLY: cp_iterate,&
24 : cp_print_key_finished_output,&
25 : cp_print_key_unit_nr
26 : USE cp_subsys_types, ONLY: cp_subsys_type
27 : USE force_env_types, ONLY: force_env_get,&
28 : force_env_type
29 : USE global_types, ONLY: global_environment_type
30 : USE gopt_f_methods, ONLY: gopt_f_ii,&
31 : gopt_f_io_finalize,&
32 : print_geo_opt_header,&
33 : print_geo_opt_nc
34 : USE gopt_f_types, ONLY: gopt_f_type
35 : USE gopt_param_types, ONLY: gopt_param_type
36 : USE input_constants, ONLY: default_ts_method_id
37 : USE input_section_types, ONLY: section_vals_type,&
38 : section_vals_val_get,&
39 : section_vals_val_set
40 : USE kinds, ONLY: dp
41 : USE message_passing, ONLY: mp_para_env_type
42 : USE space_groups, ONLY: identify_space_group,&
43 : print_spgr,&
44 : spgr_apply_rotations_coord
45 : USE space_groups_types, ONLY: spgr_type
46 : #include "../base/base_uses.f90"
47 :
48 : IMPLICIT NONE
49 : PRIVATE
50 :
51 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'cp_lbfgs_geo'
52 :
53 : PUBLIC :: geoopt_lbfgs
54 :
55 : CONTAINS
56 :
57 : ! **************************************************************************************************
58 : !> \brief ...
59 : !> \param force_env ...
60 : !> \param gopt_param ...
61 : !> \param globenv ...
62 : !> \param geo_section ...
63 : !> \param gopt_env ...
64 : !> \param x0 ...
65 : !> \par History
66 : !> 08.2003 created [fawzi]
67 : !> 01.2020 modified [pcazade]
68 : !> \author Fawzi Mohamed
69 : ! **************************************************************************************************
70 1224 : SUBROUTINE geoopt_lbfgs(force_env, gopt_param, globenv, geo_section, gopt_env, &
71 : x0)
72 : TYPE(force_env_type), POINTER :: force_env
73 : TYPE(gopt_param_type), POINTER :: gopt_param
74 : TYPE(global_environment_type), POINTER :: globenv
75 : TYPE(section_vals_type), POINTER :: geo_section
76 : TYPE(gopt_f_type), POINTER :: gopt_env
77 : REAL(KIND=dp), DIMENSION(:), POINTER :: x0
78 :
79 : CHARACTER(len=*), PARAMETER :: routineN = 'geoopt_lbfgs'
80 :
81 : INTEGER :: handle, iter_nr, its, output_unit
82 : LOGICAL :: converged, should_stop
83 : REAL(KIND=dp) :: trust_radius
84 : TYPE(cell_type), POINTER :: cell
85 : TYPE(cp_lbfgs_opt_gopt_type), POINTER :: optimizer
86 : TYPE(cp_logger_type), POINTER :: logger
87 : TYPE(cp_subsys_type), POINTER :: subsys
88 : TYPE(mp_para_env_type), POINTER :: para_env
89 : TYPE(section_vals_type), POINTER :: root_section
90 : TYPE(spgr_type), POINTER :: spgr
91 :
92 408 : CALL timeset(routineN, handle)
93 :
94 408 : NULLIFY (optimizer, para_env, spgr)
95 408 : logger => cp_get_default_logger()
96 408 : spgr => gopt_env%spgr
97 408 : root_section => force_env%root_section
98 408 : CPASSERT(ASSOCIATED(force_env))
99 408 : CPASSERT(ASSOCIATED(gopt_param))
100 :
101 : ! collecting subsys
102 408 : CALL force_env_get(force_env, para_env=para_env, cell=cell, subsys=subsys)
103 :
104 : ! Geometry optimization starts now
105 : output_unit = cp_print_key_unit_nr(logger, geo_section, "PRINT%PROGRAM_RUN_INFO", &
106 408 : extension=".geoLog")
107 408 : CALL print_geo_opt_header(gopt_env, output_unit, "L-BFGS")
108 :
109 : ! finds space group
110 408 : CALL section_vals_val_get(geo_section, "KEEP_SPACE_GROUP", l_val=spgr%keep_space_group)
111 408 : IF (spgr%keep_space_group) THEN
112 2 : CALL identify_space_group(subsys, geo_section, gopt_env, output_unit)
113 2 : CALL spgr_apply_rotations_coord(spgr, x0)
114 2 : CALL print_spgr(spgr)
115 : END IF
116 :
117 : ! Stop if not implemented
118 408 : IF (gopt_env%type_id == default_ts_method_id) &
119 0 : CPABORT("BFGS method not yet working with DIMER")
120 :
121 408 : CALL section_vals_val_get(geo_section, "LBFGS%TRUST_RADIUS", r_val=trust_radius)
122 2448 : ALLOCATE (optimizer)
123 : CALL cp_opt_gopt_create(optimizer, para_env=para_env, obj_funct=gopt_env, &
124 : x0=x0, wanted_relative_f_delta=gopt_param%wanted_rel_f_error, &
125 : wanted_projected_gradient=gopt_param%wanted_proj_gradient, m=gopt_param%max_h_rank, &
126 408 : max_f_per_iter=gopt_param%max_f_per_iter, trust_radius=trust_radius)
127 408 : CALL cp_iterate(logger%iter_info, increment=0, iter_nr_out=iter_nr)
128 408 : converged = .FALSE.
129 :
130 4122 : DO its = iter_nr + 1, gopt_param%max_iter
131 4120 : CALL cp_iterate(logger%iter_info, last=(its == gopt_param%max_iter))
132 4120 : CALL section_vals_val_set(geo_section, "STEP_START_VAL", i_val=its)
133 4120 : CALL gopt_f_ii(its, output_unit)
134 :
135 : ! Real optimization step..
136 4120 : IF (.NOT. cp_opt_gopt_next(optimizer, geo_section=geo_section, &
137 : force_env=force_env, gopt_param=gopt_param, &
138 : converged=converged, spgr=spgr)) EXIT
139 :
140 : ! Check for an external exit command
141 3732 : CALL external_control(should_stop, "GEO", globenv=globenv)
142 3732 : IF (should_stop) THEN
143 0 : CALL cp_opt_gopt_stop(optimizer)
144 0 : EXIT
145 : END IF
146 7854 : IF (its == gopt_param%max_iter) EXIT
147 : END DO
148 :
149 408 : IF ((its == gopt_param%max_iter) .AND. (.NOT. converged)) THEN
150 18 : CALL print_geo_opt_nc(gopt_env, output_unit)
151 : END IF
152 :
153 : ! show space_group
154 408 : CALL section_vals_val_get(geo_section, "SHOW_SPACE_GROUP", l_val=spgr%show_space_group)
155 408 : IF (spgr%show_space_group) THEN
156 2 : CALL identify_space_group(subsys, geo_section, gopt_env, output_unit)
157 2 : CALL print_spgr(spgr)
158 : END IF
159 :
160 : ! Write final output information, if converged
161 408 : CALL cp_iterate(logger%iter_info, last=.TRUE., increment=0)
162 : CALL gopt_f_io_finalize(gopt_env, force_env, optimizer%x, converged, its, root_section, &
163 408 : optimizer%para_env, optimizer%master, output_unit)
164 :
165 408 : CALL cp_opt_gopt_release(optimizer)
166 408 : DEALLOCATE (optimizer)
167 : CALL cp_print_key_finished_output(output_unit, logger, geo_section, &
168 408 : "PRINT%PROGRAM_RUN_INFO")
169 :
170 408 : CALL timestop(handle)
171 :
172 408 : END SUBROUTINE geoopt_lbfgs
173 :
174 : END MODULE cp_lbfgs_geo
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