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shell_opt.F
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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
10!> \author
11! **************************************************************************************************
12MODULE shell_opt
13
14 USE atomic_kind_list_types, ONLY: atomic_kind_list_type
15 USE atomic_kind_types, ONLY: atomic_kind_type,&
16 get_atomic_kind
17 USE cg_optimizer, ONLY: geoopt_cg
18 USE cp_log_handling, ONLY: cp_get_default_logger,&
19 cp_logger_type
20 USE cp_output_handling, ONLY: cp_add_iter_level,&
21 cp_rm_iter_level
22 USE cp_subsys_types, ONLY: cp_subsys_get,&
23 cp_subsys_type
24 USE distribution_1d_types, ONLY: distribution_1d_type
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_types, ONLY: gopt_f_create,&
29 gopt_f_release,&
30 gopt_f_type
31 USE gopt_param_types, ONLY: gopt_param_read,&
32 gopt_param_type
33 USE input_constants, ONLY: default_shellcore_method_id
34 USE input_section_types, ONLY: section_vals_get,&
35 section_vals_get_subs_vals,&
36 section_vals_type
37 USE integrator_utils, ONLY: tmp_variables_type
38 USE kinds, ONLY: dp
39 USE message_passing, ONLY: mp_para_env_type
40 USE particle_types, ONLY: particle_type
41 USE shell_potential_types, ONLY: shell_kind_type
42#include "../base/base_uses.f90"
43
44 IMPLICIT NONE
45 PRIVATE
46 PUBLIC :: optimize_shell_core
47 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'shell_opt'
48
49CONTAINS
50
51! **************************************************************************************************
52!> \brief Optimize shell-core positions along an MD run
53!> \param force_env ...
54!> \param particle_set ...
55!> \param shell_particle_set ...
56!> \param core_particle_set ...
57!> \param globenv ...
58!> \param tmp ...
59!> \param check ...
60!> \author
61! **************************************************************************************************
62
63 SUBROUTINE optimize_shell_core(force_env, particle_set, shell_particle_set, core_particle_set, globenv, tmp, check)
64 TYPE(force_env_type), POINTER :: force_env
65 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set, shell_particle_set, &
66 core_particle_set
67 TYPE(global_environment_type), POINTER :: globenv
68 TYPE(tmp_variables_type), OPTIONAL, POINTER :: tmp
69 LOGICAL, INTENT(IN), OPTIONAL :: check
70
71 CHARACTER(len=*), PARAMETER :: routinen = 'optimize_shell_core'
72
73 INTEGER :: handle, i, iat, nshell
74 LOGICAL :: do_update, explicit, my_check, optimize
75 REAL(dp), DIMENSION(:), POINTER :: dvec_sc, dvec_sc_0
76 TYPE(atomic_kind_list_type), POINTER :: atomic_kinds
77 TYPE(cp_logger_type), POINTER :: logger
78 TYPE(cp_subsys_type), POINTER :: subsys
79 TYPE(distribution_1d_type), POINTER :: local_particles
80 TYPE(gopt_f_type), POINTER :: gopt_env
81 TYPE(gopt_param_type), POINTER :: gopt_param
82 TYPE(mp_para_env_type), POINTER :: para_env
83 TYPE(section_vals_type), POINTER :: force_env_section, geo_section, &
84 root_section
85
86 NULLIFY (logger)
87 logger => cp_get_default_logger()
88
89 cpassert(ASSOCIATED(force_env))
90 cpassert(ASSOCIATED(globenv))
91
92 NULLIFY (gopt_param, force_env_section, gopt_env, dvec_sc, dvec_sc_0, root_section, geo_section)
93 root_section => force_env%root_section
94 force_env_section => force_env%force_env_section
95 geo_section => section_vals_get_subs_vals(root_section, "MOTION%SHELL_OPT")
96
97 CALL section_vals_get(geo_section, explicit=explicit)
98 IF (.NOT. explicit) RETURN
99
100 CALL timeset(routinen, handle)
101
102 optimize = .false.
103 my_check = .false.
104 IF (PRESENT(check)) my_check = check
105 IF (my_check) THEN
106 NULLIFY (subsys, para_env, atomic_kinds, local_particles)
107 CALL force_env_get(force_env=force_env, subsys=subsys, para_env=para_env)
108 CALL cp_subsys_get(subsys=subsys, atomic_kinds=atomic_kinds, local_particles=local_particles)
109 CALL check_shell_core_distance(atomic_kinds, local_particles, particle_set, shell_particle_set, &
110 core_particle_set, para_env, optimize)
111
112 IF (.NOT. optimize) THEN
113 CALL timestop(handle)
114 RETURN
115 END IF
116 END IF
117
118 nshell = SIZE(shell_particle_set)
119 ALLOCATE (dvec_sc(3*nshell))
120 ALLOCATE (dvec_sc_0(3*nshell))
121 DO i = 1, nshell
122 dvec_sc(1 + 3*(i - 1)) = core_particle_set(i)%r(1) - shell_particle_set(i)%r(1)
123 dvec_sc(2 + 3*(i - 1)) = core_particle_set(i)%r(2) - shell_particle_set(i)%r(2)
124 dvec_sc(3 + 3*(i - 1)) = core_particle_set(i)%r(3) - shell_particle_set(i)%r(3)
125 END DO
126 dvec_sc_0 = dvec_sc
127
128 ALLOCATE (gopt_param)
129 CALL gopt_param_read(gopt_param, geo_section, type_id=default_shellcore_method_id)
130 CALL gopt_f_create(gopt_env, gopt_param, force_env=force_env, globenv=globenv, &
131 geo_opt_section=geo_section)
132
133 CALL cp_add_iter_level(logger%iter_info, "SHELL_OPT")
134 gopt_env%eval_opt_geo = .false.
135 CALL geoopt_cg(force_env, gopt_param, globenv, &
136 geo_section, gopt_env, dvec_sc, do_update=do_update)
137 IF (.NOT. do_update) THEN
138 DO i = 1, nshell
139 shell_particle_set(i)%r(1) = -dvec_sc_0(1 + 3*(i - 1)) + core_particle_set(i)%r(1)
140 shell_particle_set(i)%r(2) = -dvec_sc_0(2 + 3*(i - 1)) + core_particle_set(i)%r(2)
141 shell_particle_set(i)%r(3) = -dvec_sc_0(3 + 3*(i - 1)) + core_particle_set(i)%r(3)
142 END DO
143 END IF
144 CALL cp_rm_iter_level(logger%iter_info, "SHELL_OPT")
145
146 CALL gopt_f_release(gopt_env)
147 DEALLOCATE (gopt_param)
148 DEALLOCATE (dvec_sc)
149 DEALLOCATE (dvec_sc_0)
150
151 IF (PRESENT(tmp)) THEN
152 DO i = 1, nshell
153 iat = shell_particle_set(i)%atom_index
154 tmp%shell_vel(1:3, i) = tmp%vel(1:3, iat)
155 tmp%core_vel(1:3, i) = tmp%vel(1:3, iat)
156 END DO
157 ELSE
158 DO i = 1, nshell
159 iat = shell_particle_set(i)%atom_index
160 shell_particle_set(i)%v(1:3) = particle_set(iat)%v(1:3)
161 core_particle_set(i)%v(1:3) = particle_set(iat)%v(1:3)
162 END DO
163 END IF
164
165 CALL timestop(handle)
166
167 END SUBROUTINE optimize_shell_core
168
169! **************************************************************************************************
170!> \brief Check shell_core_distance
171!> \param atomic_kinds ...
172!> \param local_particles ...
173!> \param particle_set ...
174!> \param shell_particle_set ...
175!> \param core_particle_set ...
176!> \param para_env ...
177!> \param optimize ...
178!> \par History
179!> none
180!> \author MI (October 2008)
181!> I soliti ignoti
182! **************************************************************************************************
183 SUBROUTINE check_shell_core_distance(atomic_kinds, local_particles, particle_set, &
184 shell_particle_set, core_particle_set, para_env, optimize)
185
186 TYPE(atomic_kind_list_type), POINTER :: atomic_kinds
187 TYPE(distribution_1d_type), POINTER :: local_particles
188 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set, shell_particle_set, &
189 core_particle_set
190 TYPE(mp_para_env_type), POINTER :: para_env
191 LOGICAL, INTENT(INOUT) :: optimize
192
193 INTEGER :: ikind, iparticle, iparticle_local, &
194 itest, nkind, nparticle_local, &
195 shell_index
196 LOGICAL :: is_shell
197 REAL(dp) :: dsc, rc(3), rs(3)
198 TYPE(atomic_kind_type), POINTER :: atomic_kind
199 TYPE(shell_kind_type), POINTER :: shell
200
201 nkind = atomic_kinds%n_els
202 itest = 0
203 DO ikind = 1, nkind
204 NULLIFY (atomic_kind)
205 atomic_kind => atomic_kinds%els(ikind)
206 CALL get_atomic_kind(atomic_kind=atomic_kind, shell_active=is_shell, shell=shell)
207 IF (is_shell) THEN
208 IF (shell%max_dist > 0.0_dp) THEN
209 nparticle_local = local_particles%n_el(ikind)
210 DO iparticle_local = 1, nparticle_local
211 iparticle = local_particles%list(ikind)%array(iparticle_local)
212 shell_index = particle_set(iparticle)%shell_index
213
214 rc(:) = core_particle_set(shell_index)%r(:)
215 rs(:) = shell_particle_set(shell_index)%r(:)
216 dsc = sqrt((rc(1) - rs(1))**2 + (rc(2) - rs(2))**2 + (rc(3) - rs(3))**2)
217 IF (dsc > shell%max_dist) THEN
218 itest = 1
219 END IF
220 END DO
221 END IF
222 END IF
223 END DO
224
225 CALL para_env%sum(itest)
226 IF (itest > 0) optimize = .true.
227
228 END SUBROUTINE check_shell_core_distance
229END MODULE shell_opt
atomic_kind_list_types
represent a simple array based list of the given type
Definition atomic_kind_list_types.F:15
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
atomic_kind_types::get_atomic_kind
subroutine, public get_atomic_kind(atomic_kind, fist_potential, element_symbol, name, mass, kind_number, natom, atom_list, rcov, rvdw, z, qeff, apol, cpol, mm_radius, shell, shell_active, damping)
Get attributes of an atomic kind.
Definition atomic_kind_types.F:138
cg_optimizer
Routines for Geometry optimization using Conjugate Gradients.
Definition cg_optimizer.F:13
cg_optimizer::geoopt_cg
recursive subroutine, public geoopt_cg(force_env, gopt_param, globenv, geo_section, gopt_env, x0, do_update)
Driver for conjugate gradient optimization technique.
Definition cg_optimizer.F:113
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_rm_iter_level
subroutine, public cp_rm_iter_level(iteration_info, level_name, n_rlevel_att)
Removes an iteration level.
Definition cp_output_handling.F:705
cp_output_handling::cp_add_iter_level
subroutine, public cp_add_iter_level(iteration_info, level_name, n_rlevel_new)
Adds an iteration level.
Definition cp_output_handling.F:662
cp_subsys_types
types that represent a subsys, i.e. a part of the system
Definition cp_subsys_types.F:16
cp_subsys_types::cp_subsys_get
subroutine, public cp_subsys_get(subsys, ref_count, atomic_kinds, atomic_kind_set, particles, particle_set, local_particles, molecules, molecule_set, molecule_kinds, molecule_kind_set, local_molecules, para_env, colvar_p, shell_particles, core_particles, gci, multipoles, natom, nparticle, ncore, nshell, nkind, atprop, virial, results, cell)
returns information about various attributes of the given subsys
Definition cp_subsys_types.F:345
distribution_1d_types
stores a lists of integer that are local to a processor. The idea is that these integers represent ob...
Definition distribution_1d_types.F:24
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, ipi_env)
returns various attributes about the force environment
Definition force_env_types.F:342
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_types
contains a functional that calculates the energy and its derivatives for the geometry optimizer
Definition gopt_f_types.F:15
gopt_f_types::gopt_f_create
recursive subroutine, public gopt_f_create(gopt_env, gopt_param, force_env, globenv, geo_opt_section, eval_opt_geo)
...
Definition gopt_f_types.F:95
gopt_f_types::gopt_f_release
recursive subroutine, public gopt_f_release(gopt_env)
...
Definition gopt_f_types.F:200
gopt_param_types
contains typo and related routines to handle parameters controlling the GEO_OPT module
Definition gopt_param_types.F:14
gopt_param_types::gopt_param_read
subroutine, public gopt_param_read(gopt_param, gopt_section, type_id)
reads the parameters of the geopmetry optimizer
Definition gopt_param_types.F:81
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_shellcore_method_id
integer, parameter, public default_shellcore_method_id
Definition input_constants.F:536
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_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:731
input_section_types::section_vals_get
subroutine, public section_vals_get(section_vals, ref_count, n_repetition, n_subs_vals_rep, section, explicit)
returns various attributes about the section_vals
Definition input_section_types.F:704
integrator_utils
Provides integrator utility routines for the integrators.
Definition integrator_utils.F:15
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
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
shell_opt
Definition shell_opt.F:12
shell_opt::optimize_shell_core
subroutine, public optimize_shell_core(force_env, particle_set, shell_particle_set, core_particle_set, globenv, tmp, check)
Optimize shell-core positions along an MD run.
Definition shell_opt.F:64
shell_potential_types
Definition shell_potential_types.F:11
atomic_kind_list_types::atomic_kind_list_type
represent a list of objects
Definition atomic_kind_list_types.F:45
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
cp_subsys_types::cp_subsys_type
represents a system: atoms, molecules, their pos,vel,...
Definition cp_subsys_types.F:89
distribution_1d_types::distribution_1d_type
structure to store local (to a processor) ordered lists of integers.
Definition distribution_1d_types.F:62
force_env_types::force_env_type
wrapper to abstract the force evaluation of the various methods
Definition force_env_types.F:145
global_types::global_environment_type
contains the initially parsed file and the initial parallel environment
Definition global_types.F:66
gopt_f_types::gopt_f_type
calculates the potential energy of a system, and its derivatives
Definition gopt_f_types.F:60
gopt_param_types::gopt_param_type
Definition gopt_param_types.F:56
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
integrator_utils::tmp_variables_type
Definition integrator_utils.F:71
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
particle_types::particle_type
Definition particle_types.F:35
shell_potential_types::shell_kind_type
Define the shell type.
Definition shell_potential_types.F:28