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 performs CELL optimization
10 : !> \par History
11 : !> 03.2008 - Teodoro Laino [tlaino] - University of Zurich - Cell Optimization
12 : ! **************************************************************************************************
13 : MODULE cell_opt
14 : USE bfgs_optimizer, ONLY: geoopt_bfgs
15 : USE cg_optimizer, ONLY: geoopt_cg
16 : USE cp_lbfgs_geo, ONLY: geoopt_lbfgs
17 : USE cp_log_handling, ONLY: cp_get_default_logger,&
18 : cp_logger_type
19 : USE cp_output_handling, ONLY: cp_add_iter_level,&
20 : cp_iterate,&
21 : cp_rm_iter_level
22 : USE force_env_types, ONLY: force_env_type
23 : USE global_types, ONLY: global_environment_type
24 : USE gopt_f_methods, ONLY: gopt_f_create_x0
25 : USE gopt_f_types, ONLY: gopt_f_create,&
26 : gopt_f_release,&
27 : gopt_f_type
28 : USE gopt_param_types, ONLY: gopt_param_read,&
29 : gopt_param_type
30 : USE input_constants, ONLY: default_bfgs_method_id,&
31 : default_cell_method_id,&
32 : default_cg_method_id,&
33 : default_lbfgs_method_id
34 : USE input_section_types, ONLY: section_vals_get_subs_vals,&
35 : section_vals_type,&
36 : section_vals_val_get,&
37 : section_vals_val_set
38 : USE kinds, ONLY: dp
39 : #include "../base/base_uses.f90"
40 :
41 : IMPLICIT NONE
42 : PRIVATE
43 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'cell_opt'
44 :
45 : PUBLIC :: cp_cell_opt
46 :
47 : CONTAINS
48 :
49 : ! **************************************************************************************************
50 : !> \brief Main driver to perform geometry optimization
51 : !> \param force_env ...
52 : !> \param globenv ...
53 : !> \author Teodoro Laino [tlaino] - University of Zurich - 03.2008
54 : ! **************************************************************************************************
55 436 : SUBROUTINE cp_cell_opt(force_env, globenv)
56 : TYPE(force_env_type), POINTER :: force_env
57 : TYPE(global_environment_type), POINTER :: globenv
58 :
59 : CHARACTER(len=*), PARAMETER :: routineN = 'cp_cell_opt'
60 :
61 : INTEGER :: handle, step_start_val
62 218 : REAL(KIND=dp), DIMENSION(:), POINTER :: x0
63 : TYPE(cp_logger_type), POINTER :: logger
64 : TYPE(gopt_f_type), POINTER :: gopt_env
65 : TYPE(gopt_param_type), POINTER :: gopt_param
66 : TYPE(section_vals_type), POINTER :: force_env_section, geo_section, &
67 : root_section
68 :
69 218 : CALL timeset(routineN, handle)
70 218 : logger => cp_get_default_logger()
71 218 : CPASSERT(ASSOCIATED(force_env))
72 218 : CPASSERT(ASSOCIATED(globenv))
73 218 : NULLIFY (gopt_param, force_env_section, gopt_env, x0)
74 218 : root_section => force_env%root_section
75 218 : force_env_section => force_env%force_env_section
76 218 : geo_section => section_vals_get_subs_vals(root_section, "MOTION%CELL_OPT")
77 :
78 218 : ALLOCATE (gopt_param)
79 218 : CALL gopt_param_read(gopt_param, geo_section, type_id=default_cell_method_id)
80 : CALL gopt_f_create(gopt_env, gopt_param, force_env=force_env, globenv=globenv, &
81 218 : geo_opt_section=geo_section)
82 218 : CALL gopt_f_create_x0(gopt_env, x0)
83 :
84 218 : CALL section_vals_val_get(geo_section, "STEP_START_VAL", i_val=step_start_val)
85 218 : CALL cp_add_iter_level(logger%iter_info, "CELL_OPT")
86 218 : CALL cp_iterate(logger%iter_info, iter_nr=step_start_val)
87 : CALL cp_cell_opt_low(force_env, globenv, gopt_param, gopt_env, &
88 218 : force_env_section, geo_section, x0)
89 218 : CALL cp_rm_iter_level(logger%iter_info, "CELL_OPT")
90 :
91 : ! Reset counter for next iteration
92 218 : CALL section_vals_val_set(geo_section, "STEP_START_VAL", i_val=0)
93 218 : DEALLOCATE (x0)
94 218 : CALL gopt_f_release(gopt_env)
95 218 : DEALLOCATE (gopt_param)
96 218 : CALL timestop(handle)
97 :
98 218 : END SUBROUTINE cp_cell_opt
99 :
100 : ! **************************************************************************************************
101 : !> \brief call to low level geometry optimizers
102 : !> \param force_env ...
103 : !> \param globenv ...
104 : !> \param gopt_param ...
105 : !> \param gopt_env ...
106 : !> \param force_env_section ...
107 : !> \param geo_section ...
108 : !> \param x0 ...
109 : !> \author Teodoro Laino [tlaino] - University of Zurich - 03.2008
110 : ! **************************************************************************************************
111 218 : SUBROUTINE cp_cell_opt_low(force_env, globenv, gopt_param, gopt_env, force_env_section, &
112 : geo_section, x0)
113 : TYPE(force_env_type), POINTER :: force_env
114 : TYPE(global_environment_type), POINTER :: globenv
115 : TYPE(gopt_param_type), POINTER :: gopt_param
116 : TYPE(gopt_f_type), POINTER :: gopt_env
117 : TYPE(section_vals_type), POINTER :: force_env_section, geo_section
118 : REAL(KIND=dp), DIMENSION(:), POINTER :: x0
119 :
120 218 : CPASSERT(ASSOCIATED(force_env))
121 218 : CPASSERT(ASSOCIATED(globenv))
122 218 : CPASSERT(ASSOCIATED(gopt_param))
123 218 : CPASSERT(ASSOCIATED(gopt_env))
124 218 : CPASSERT(ASSOCIATED(x0))
125 218 : CPASSERT(ASSOCIATED(force_env_section))
126 218 : CPASSERT(ASSOCIATED(geo_section))
127 : MARK_USED(force_env_section)
128 :
129 340 : SELECT CASE (gopt_param%method_id)
130 : CASE (default_bfgs_method_id)
131 : CALL geoopt_bfgs(force_env, gopt_param, globenv, &
132 122 : geo_section, gopt_env, x0)
133 : CASE (default_lbfgs_method_id)
134 : CALL geoopt_lbfgs(force_env, gopt_param, globenv, &
135 48 : geo_section, gopt_env, x0)
136 : CASE (default_cg_method_id)
137 : CALL geoopt_cg(force_env, gopt_param, globenv, &
138 48 : geo_section, gopt_env, x0)
139 : CASE DEFAULT
140 218 : CPABORT("")
141 : END SELECT
142 :
143 218 : END SUBROUTINE cp_cell_opt_low
144 :
145 : END MODULE cell_opt
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