Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 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 cp_external_control, ONLY: external_control
15 : USE cp_lbfgs_optimizer_gopt, ONLY: cp_lbfgs_opt_gopt_type,&
16 : cp_opt_gopt_create,&
17 : cp_opt_gopt_next,&
18 : cp_opt_gopt_release,&
19 : cp_opt_gopt_stop
20 : USE cp_log_handling, ONLY: cp_get_default_logger,&
21 : cp_logger_type
22 : USE cp_output_handling, ONLY: cp_iterate,&
23 : cp_print_key_finished_output,&
24 : cp_print_key_unit_nr
25 : USE force_env_types, ONLY: force_env_get,&
26 : force_env_type
27 : USE global_types, ONLY: global_environment_type
28 : USE gopt_f_methods, ONLY: gopt_f_ii,&
29 : gopt_f_io_finalize,&
30 : gopt_f_space_group_init,&
31 : gopt_f_space_group_show,&
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_set
39 : USE kinds, ONLY: dp
40 : USE message_passing, ONLY: mp_para_env_type
41 : #include "../base/base_uses.f90"
42 :
43 : IMPLICIT NONE
44 : PRIVATE
45 :
46 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'cp_lbfgs_geo'
47 :
48 : PUBLIC :: geoopt_lbfgs
49 :
50 : CONTAINS
51 :
52 : ! **************************************************************************************************
53 : !> \brief ...
54 : !> \param force_env ...
55 : !> \param gopt_param ...
56 : !> \param globenv ...
57 : !> \param geo_section ...
58 : !> \param gopt_env ...
59 : !> \param x0 ...
60 : !> \par History
61 : !> 08.2003 created [fawzi]
62 : !> 01.2020 modified [pcazade]
63 : !> \author Fawzi Mohamed
64 : ! **************************************************************************************************
65 208 : SUBROUTINE geoopt_lbfgs(force_env, gopt_param, globenv, geo_section, gopt_env, &
66 : x0)
67 : TYPE(force_env_type), POINTER :: force_env
68 : TYPE(gopt_param_type), POINTER :: gopt_param
69 : TYPE(global_environment_type), POINTER :: globenv
70 : TYPE(section_vals_type), POINTER :: geo_section
71 : TYPE(gopt_f_type), POINTER :: gopt_env
72 : REAL(KIND=dp), DIMENSION(:), POINTER :: x0
73 :
74 : CHARACTER(len=*), PARAMETER :: routineN = 'geoopt_lbfgs'
75 :
76 : INTEGER :: handle, iter_nr, its, output_unit
77 : LOGICAL :: converged, should_stop
78 : TYPE(cp_lbfgs_opt_gopt_type), POINTER :: optimizer
79 : TYPE(cp_logger_type), POINTER :: logger
80 : TYPE(mp_para_env_type), POINTER :: para_env
81 : TYPE(section_vals_type), POINTER :: root_section
82 :
83 104 : CALL timeset(routineN, handle)
84 :
85 104 : NULLIFY (optimizer, para_env)
86 104 : logger => cp_get_default_logger()
87 104 : root_section => force_env%root_section
88 104 : CPASSERT(ASSOCIATED(force_env))
89 104 : CPASSERT(ASSOCIATED(gopt_param))
90 :
91 104 : CALL force_env_get(force_env, para_env=para_env)
92 :
93 : ! Geometry optimization starts now
94 : output_unit = cp_print_key_unit_nr(logger, geo_section, "PRINT%PROGRAM_RUN_INFO", &
95 104 : extension=".geoLog")
96 104 : CALL print_geo_opt_header(gopt_env, output_unit, "L-BFGS")
97 :
98 : ! finds space group
99 104 : CALL gopt_f_space_group_init(gopt_env, x0, geo_section, output_unit)
100 :
101 : ! Stop if not implemented
102 104 : IF (gopt_env%type_id == default_ts_method_id) THEN
103 0 : CPABORT("L-BFGS method not yet working with DIMER")
104 : END IF
105 :
106 520 : ALLOCATE (optimizer)
107 : CALL cp_opt_gopt_create(optimizer, para_env=para_env, obj_funct=gopt_env, &
108 : x0=x0, m=gopt_param%max_h_rank, &
109 : print_every=gopt_param%print_control, &
110 : wanted_relative_f_delta=gopt_param%wanted_rel_f_error, &
111 : wanted_projected_gradient=gopt_param%wanted_proj_gradient, &
112 : max_f_per_iter=gopt_param%max_f_per_iter, &
113 104 : trust_radius=gopt_param%trust_radius)
114 104 : CALL cp_iterate(logger%iter_info, increment=0, iter_nr_out=iter_nr)
115 104 : converged = .FALSE.
116 :
117 3046 : DO its = iter_nr + 1, gopt_param%max_iter
118 3044 : CALL cp_iterate(logger%iter_info, last=(its == gopt_param%max_iter))
119 3044 : CALL section_vals_val_set(geo_section, "STEP_START_VAL", i_val=its)
120 3044 : CALL gopt_f_ii(its, output_unit)
121 :
122 : ! Real optimization step..
123 3044 : IF (.NOT. cp_opt_gopt_next(optimizer, geo_section=geo_section, &
124 : force_env=force_env, gopt_param=gopt_param, &
125 : converged=converged)) EXIT
126 :
127 : ! Check for an external exit command
128 2974 : CALL external_control(should_stop, "GEO", globenv=globenv)
129 2974 : IF (should_stop) THEN
130 0 : CALL cp_opt_gopt_stop(optimizer)
131 0 : EXIT
132 : END IF
133 6020 : IF (its == gopt_param%max_iter) EXIT
134 : END DO
135 :
136 104 : IF (optimizer%status == 5) THEN
137 0 : IF (output_unit > 0) THEN
138 0 : WRITE (output_unit, FMT="(/,T2,A)") "*** L-BFGS ABNORMAL EXIT: OPTIMIZATION NOT CONVERGED ***"
139 0 : WRITE (output_unit, FMT="(T2,A)") "L-BFGS task: "//TRIM(optimizer%task)
140 : END IF
141 104 : ELSE IF ((its == gopt_param%max_iter) .AND. (.NOT. converged)) THEN
142 32 : CALL print_geo_opt_nc(gopt_env, output_unit)
143 : END IF
144 :
145 : ! show space_group
146 104 : CALL gopt_f_space_group_show(gopt_env, geo_section, output_unit)
147 :
148 : ! Write final output information, if converged
149 104 : CALL cp_iterate(logger%iter_info, last=.TRUE., increment=0)
150 : CALL gopt_f_io_finalize(gopt_env, force_env, optimizer%x, converged, its, root_section, &
151 104 : optimizer%para_env, optimizer%master, output_unit)
152 :
153 104 : CALL cp_opt_gopt_release(optimizer)
154 104 : DEALLOCATE (optimizer)
155 : CALL cp_print_key_finished_output(output_unit, logger, geo_section, &
156 104 : "PRINT%PROGRAM_RUN_INFO")
157 :
158 104 : CALL timestop(handle)
159 :
160 104 : END SUBROUTINE geoopt_lbfgs
161 :
162 : END MODULE cp_lbfgs_geo
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