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 contains a functional that calculates the energy and its derivatives
10 : !> for the geometry optimizer
11 : !> \par History
12 : !> 01.2008 - Luca Bellucci and Teodoro Laino - Generalizing for Dimer Method.
13 : !> 03.2008 - Teodoro Laino [tlaino] - University of Zurich - Cell Optimization
14 : ! **************************************************************************************************
15 : MODULE gopt_f_types
16 : USE cell_opt_types, ONLY: cell_opt_env_create,&
17 : cell_opt_env_release,&
18 : cell_opt_env_type
19 : USE cp_subsys_types, ONLY: cp_subsys_get,&
20 : cp_subsys_type
21 : USE dimer_types, ONLY: dimer_env_create,&
22 : dimer_env_release,&
23 : dimer_env_retain,&
24 : dimer_env_type
25 : USE force_env_types, ONLY: force_env_get,&
26 : force_env_get_natom,&
27 : force_env_release,&
28 : force_env_retain,&
29 : force_env_type
30 : USE global_types, ONLY: global_environment_type
31 : USE gopt_param_types, ONLY: gopt_param_read,&
32 : gopt_param_type
33 : USE input_constants, ONLY: default_cell_method_id,&
34 : default_dimer_method_id,&
35 : default_minimization_method_id,&
36 : default_shellcore_method_id,&
37 : default_ts_method_id
38 : USE input_section_types, ONLY: section_vals_get_subs_vals,&
39 : section_vals_type
40 : USE kinds, ONLY: default_string_length,&
41 : dp
42 : USE particle_list_types, ONLY: particle_list_type
43 : USE space_groups_types, ONLY: release_spgr_type,&
44 : spgr_type
45 : #include "../base/base_uses.f90"
46 :
47 : IMPLICIT NONE
48 : PRIVATE
49 :
50 : LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
51 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'gopt_f_types'
52 :
53 : PUBLIC :: gopt_f_type, gopt_f_create, gopt_f_retain, gopt_f_release
54 :
55 : ! **************************************************************************************************
56 : !> \brief calculates the potential energy of a system, and its derivatives
57 : !> \par History
58 : !> none
59 : ! **************************************************************************************************
60 : TYPE gopt_f_type
61 : INTEGER :: ref_count = 0
62 : INTEGER :: nfree = 0
63 : INTEGER :: type_id = default_cell_method_id
64 : INTEGER :: ts_method_id = 0
65 : INTEGER :: shellcore_method_id = 0
66 : LOGICAL :: dimer_rotation = .FALSE., do_line_search = .FALSE., eval_opt_geo = .FALSE.
67 : CHARACTER(LEN=default_string_length) :: label = "", tag = ""
68 : TYPE(force_env_type), POINTER :: force_env => NULL()
69 : TYPE(global_environment_type), POINTER :: globenv => NULL()
70 : ! Motion section must be references only for IO of the MOTION%PRINT..
71 : TYPE(section_vals_type), POINTER :: motion_section => NULL(), geo_section => NULL()
72 : TYPE(dimer_env_type), POINTER :: dimer_env => NULL()
73 : TYPE(gopt_f_type), POINTER :: gopt_dimer_env => NULL()
74 : TYPE(gopt_param_type), POINTER :: gopt_dimer_param => NULL()
75 : TYPE(cell_opt_env_type), POINTER :: cell_env => NULL()
76 : TYPE(spgr_type), POINTER :: spgr => NULL()
77 : REAL(KIND=dp), DIMENSION(3, 3) :: h_ref = 0.0_dp
78 : LOGICAL :: require_consistent_energy_force = .FALSE.
79 : END TYPE gopt_f_type
80 :
81 : CONTAINS
82 :
83 : ! **************************************************************************************************
84 : !> \brief ...
85 : !> \param gopt_env the geometry optimization environment to be created
86 : !> force_env:
87 : !> \param gopt_param ...
88 : !> \param force_env ...
89 : !> \param globenv ...
90 : !> \param geo_opt_section ...
91 : !> \param eval_opt_geo ...
92 : !> \par History
93 : !> none
94 : ! **************************************************************************************************
95 1113 : RECURSIVE SUBROUTINE gopt_f_create(gopt_env, gopt_param, force_env, globenv, geo_opt_section, &
96 : eval_opt_geo)
97 :
98 : TYPE(gopt_f_type), POINTER :: gopt_env
99 : TYPE(gopt_param_type), POINTER :: gopt_param
100 : TYPE(force_env_type), POINTER :: force_env
101 : TYPE(global_environment_type), POINTER :: globenv
102 : TYPE(section_vals_type), POINTER :: geo_opt_section
103 : LOGICAL, INTENT(IN), OPTIONAL :: eval_opt_geo
104 :
105 : INTEGER :: natom, nshell
106 : TYPE(cp_subsys_type), POINTER :: subsys
107 : TYPE(particle_list_type), POINTER :: particles, shell_particles
108 : TYPE(section_vals_type), POINTER :: dimer_section, rot_opt_section
109 :
110 1113 : CPASSERT(.NOT. ASSOCIATED(gopt_env))
111 14469 : ALLOCATE (gopt_env)
112 1113 : nshell = 0
113 :
114 1113 : NULLIFY (gopt_env%dimer_env, gopt_env%gopt_dimer_env, gopt_env%gopt_dimer_param, gopt_env%cell_env, gopt_env%spgr)
115 1113 : gopt_env%ref_count = 1
116 1113 : gopt_env%dimer_rotation = .FALSE.
117 1113 : gopt_env%do_line_search = .FALSE.
118 5565 : ALLOCATE (gopt_env%spgr)
119 1113 : CALL force_env_retain(force_env)
120 1113 : gopt_env%force_env => force_env
121 1113 : gopt_env%motion_section => section_vals_get_subs_vals(force_env%root_section, "MOTION")
122 1113 : gopt_env%geo_section => geo_opt_section
123 1113 : gopt_env%globenv => globenv
124 1113 : gopt_env%eval_opt_geo = .TRUE.
125 1113 : IF (PRESENT(eval_opt_geo)) gopt_env%eval_opt_geo = eval_opt_geo
126 1113 : gopt_env%require_consistent_energy_force = .TRUE.
127 :
128 1113 : CALL force_env_get(force_env, subsys=subsys)
129 1113 : gopt_env%type_id = gopt_param%type_id
130 2004 : SELECT CASE (gopt_env%type_id)
131 : CASE (default_ts_method_id, default_minimization_method_id)
132 : CALL cp_subsys_get(subsys, &
133 : particles=particles, &
134 891 : shell_particles=shell_particles)
135 891 : IF (ASSOCIATED(shell_particles)) nshell = shell_particles%n_els
136 : ! The same number of shell and core particles is assumed
137 891 : gopt_env%nfree = particles%n_els + nshell
138 891 : gopt_env%label = "GEO_OPT"
139 891 : gopt_env%tag = "GEOMETRY"
140 1137 : SELECT CASE (gopt_param%type_id)
141 : CASE (default_ts_method_id)
142 44 : gopt_env%ts_method_id = gopt_param%ts_method_id
143 891 : SELECT CASE (gopt_param%ts_method_id)
144 : CASE (default_dimer_method_id)
145 : ! For the Dimer method we use the same framework of geometry optimizers
146 : ! already defined for cp2k..
147 22 : natom = force_env_get_natom(force_env)
148 22 : dimer_section => section_vals_get_subs_vals(geo_opt_section, "TRANSITION_STATE%DIMER")
149 22 : CALL dimer_env_create(gopt_env%dimer_env, subsys, globenv, dimer_section)
150 :
151 : ! Setup the GEO_OPT environment for the rotation of the Dimer
152 22 : rot_opt_section => section_vals_get_subs_vals(dimer_section, "ROT_OPT")
153 22 : ALLOCATE (gopt_env%gopt_dimer_param)
154 : CALL gopt_param_read(gopt_env%gopt_dimer_param, rot_opt_section, &
155 22 : type_id=default_minimization_method_id)
156 22 : gopt_env%gopt_dimer_param%type_id = default_ts_method_id
157 :
158 : CALL gopt_f_create(gopt_env%gopt_dimer_env, gopt_env%gopt_dimer_param, force_env=force_env, &
159 22 : globenv=globenv, geo_opt_section=rot_opt_section, eval_opt_geo=eval_opt_geo)
160 22 : CALL dimer_env_retain(gopt_env%dimer_env)
161 22 : gopt_env%gopt_dimer_env%dimer_env => gopt_env%dimer_env
162 22 : gopt_env%gopt_dimer_env%label = "ROT_OPT"
163 66 : gopt_env%gopt_dimer_env%dimer_rotation = .TRUE.
164 : END SELECT
165 : END SELECT
166 : CASE (default_cell_method_id)
167 202 : gopt_env%nfree = 6
168 202 : gopt_env%label = "CELL_OPT"
169 202 : gopt_env%tag = " CELL "
170 5454 : ALLOCATE (gopt_env%cell_env)
171 202 : CALL cell_opt_env_create(gopt_env%cell_env, force_env, gopt_env%geo_section)
172 : CASE (default_shellcore_method_id)
173 20 : gopt_env%nfree = subsys%shell_particles%n_els
174 20 : gopt_env%label = "SHELL_OPT"
175 20 : gopt_env%tag = " SHELL-CORE "
176 1113 : gopt_env%shellcore_method_id = gopt_param%shellcore_method_id
177 : END SELECT
178 1113 : END SUBROUTINE gopt_f_create
179 :
180 : ! **************************************************************************************************
181 : !> \brief ...
182 : !> \param gopt_env the geometry optimization environment to retain
183 : !> \par History
184 : !> none
185 : ! **************************************************************************************************
186 90 : SUBROUTINE gopt_f_retain(gopt_env)
187 : TYPE(gopt_f_type), POINTER :: gopt_env
188 :
189 90 : CPASSERT(ASSOCIATED(gopt_env))
190 90 : CPASSERT(gopt_env%ref_count > 0)
191 90 : gopt_env%ref_count = gopt_env%ref_count + 1
192 90 : END SUBROUTINE gopt_f_retain
193 :
194 : ! **************************************************************************************************
195 : !> \brief ...
196 : !> \param gopt_env the geometry optimization environment to release
197 : !> \par History
198 : !> none
199 : ! **************************************************************************************************
200 2294 : RECURSIVE SUBROUTINE gopt_f_release(gopt_env)
201 : TYPE(gopt_f_type), POINTER :: gopt_env
202 :
203 2294 : IF (ASSOCIATED(gopt_env)) THEN
204 1203 : CPASSERT(gopt_env%ref_count > 0)
205 1203 : gopt_env%ref_count = gopt_env%ref_count - 1
206 1203 : IF (gopt_env%ref_count == 0) THEN
207 1113 : CALL force_env_release(gopt_env%force_env)
208 : NULLIFY (gopt_env%force_env, &
209 1113 : gopt_env%globenv, &
210 1113 : gopt_env%motion_section, &
211 1113 : gopt_env%geo_section)
212 1113 : IF (ASSOCIATED(gopt_env%cell_env)) THEN
213 202 : CALL cell_opt_env_release(gopt_env%cell_env)
214 202 : DEALLOCATE (gopt_env%cell_env)
215 : END IF
216 1113 : CALL dimer_env_release(gopt_env%dimer_env)
217 1113 : CALL gopt_f_release(gopt_env%gopt_dimer_env)
218 1113 : IF (ASSOCIATED(gopt_env%gopt_dimer_param)) DEALLOCATE (gopt_env%gopt_dimer_param)
219 1113 : CALL release_spgr_type(gopt_env%spgr)
220 1113 : DEALLOCATE (gopt_env)
221 : END IF
222 : END IF
223 2294 : END SUBROUTINE gopt_f_release
224 :
225 0 : END MODULE gopt_f_types
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