(git:ccc2433)
qs_subsys_types.F
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1 !--------------------------------------------------------------------------------------------------!
2 ! CP2K: A general program to perform molecular dynamics simulations !
3 ! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4 ! !
5 ! SPDX-License-Identifier: GPL-2.0-or-later !
6 !--------------------------------------------------------------------------------------------------!
7 
8 ! **************************************************************************************************
9 !> \brief types that represent a quickstep subsys
10 !> \author Ole Schuett
11 ! **************************************************************************************************
12 MODULE qs_subsys_types
13  USE atomic_kind_list_types, ONLY: atomic_kind_list_type
14  USE atomic_kind_types, ONLY: atomic_kind_type
15  USE atprop_types, ONLY: atprop_type
16  USE cell_types, ONLY: cell_release,&
17  cell_retain,&
18  cell_type
19  USE colvar_types, ONLY: colvar_p_type
20  USE cp_result_types, ONLY: cp_result_type
21  USE cp_subsys_types, ONLY: cp_subsys_get,&
22  cp_subsys_release,&
23  cp_subsys_retain,&
24  cp_subsys_set,&
25  cp_subsys_type
26  USE distribution_1d_types, ONLY: distribution_1d_type
27  USE message_passing, ONLY: mp_para_env_type
28  USE molecule_kind_list_types, ONLY: molecule_kind_list_type
29  USE molecule_kind_types, ONLY: molecule_kind_type
30  USE molecule_list_types, ONLY: molecule_list_type
31  USE molecule_types, ONLY: global_constraint_type,&
32  molecule_type
33  USE multipole_types, ONLY: multipole_type
34  USE particle_list_types, ONLY: particle_list_type
35  USE particle_types, ONLY: particle_type
36  USE qs_energy_types, ONLY: deallocate_qs_energy,&
37  qs_energy_type
38  USE qs_force_types, ONLY: deallocate_qs_force,&
39  qs_force_type
40  USE qs_kind_types, ONLY: deallocate_qs_kind_set,&
41  qs_kind_type
42  USE virial_types, ONLY: virial_type
43 #include "./base/base_uses.f90"
44 
45  IMPLICIT NONE
46  PRIVATE
47 
48  CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_subsys_types'
49 
50  PUBLIC :: qs_subsys_type
51 
52  PUBLIC :: qs_subsys_release, &
53  qs_subsys_get, &
54  qs_subsys_set
55 
56  TYPE qs_subsys_type
57  PRIVATE
58  INTEGER :: nelectron_total = -1
59  INTEGER :: nelectron_spin(2) = -1
60  TYPE(cp_subsys_type), POINTER :: cp_subsys => null()
61  TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set => null()
62  TYPE(cell_type), POINTER :: cell_ref => null()
63  LOGICAL :: use_ref_cell = .false.
64  TYPE(qs_energy_type), POINTER :: energy => null()
65  TYPE(qs_force_type), DIMENSION(:), POINTER :: force => null()
66  END TYPE qs_subsys_type
67 
68 CONTAINS
69 
70 ! **************************************************************************************************
71 !> \brief releases a subsys (see doc/ReferenceCounting.html)
72 !> \param subsys the subsys to release
73 !> \author Ole Schuett
74 ! **************************************************************************************************
75  SUBROUTINE qs_subsys_release(subsys)
76  TYPE(qs_subsys_type), INTENT(INOUT) :: subsys
77 
78  CALL cp_subsys_release(subsys%cp_subsys)
79  CALL cell_release(subsys%cell_ref)
80  IF (ASSOCIATED(subsys%qs_kind_set)) &
81  CALL deallocate_qs_kind_set(subsys%qs_kind_set)
82  IF (ASSOCIATED(subsys%energy)) &
83  CALL deallocate_qs_energy(subsys%energy)
84  IF (ASSOCIATED(subsys%force)) &
85  CALL deallocate_qs_force(subsys%force)
86 
87  END SUBROUTINE qs_subsys_release
88 
89 ! **************************************************************************************************
90 !> \brief ...
91 !> \param subsys ...
92 !> \param atomic_kinds ...
93 !> \param atomic_kind_set ...
94 !> \param particles ...
95 !> \param particle_set ...
96 !> \param local_particles ...
97 !> \param molecules ...
98 !> \param molecule_set ...
99 !> \param molecule_kinds ...
100 !> \param molecule_kind_set ...
101 !> \param local_molecules ...
102 !> \param para_env ...
103 !> \param colvar_p ...
104 !> \param shell_particles ...
105 !> \param core_particles ...
106 !> \param gci ...
107 !> \param multipoles ...
108 !> \param natom ...
109 !> \param nparticle ...
110 !> \param ncore ...
111 !> \param nshell ...
112 !> \param nkind ...
113 !> \param atprop ...
114 !> \param virial ...
115 !> \param results ...
116 !> \param cell ...
117 !> \param cell_ref ...
118 !> \param use_ref_cell ...
119 !> \param energy ...
120 !> \param force ...
121 !> \param qs_kind_set ...
122 !> \param cp_subsys ...
123 !> \param nelectron_total ...
124 !> \param nelectron_spin ...
125 ! **************************************************************************************************
126  SUBROUTINE qs_subsys_get(subsys, atomic_kinds, atomic_kind_set, particles, particle_set, &
127  local_particles, molecules, molecule_set, &
128  molecule_kinds, molecule_kind_set, &
129  local_molecules, para_env, colvar_p, &
130  shell_particles, core_particles, gci, multipoles, &
131  natom, nparticle, ncore, nshell, nkind, atprop, virial, &
132  results, cell, cell_ref, use_ref_cell, energy, force, &
133  qs_kind_set, cp_subsys, nelectron_total, nelectron_spin)
134  TYPE(qs_subsys_type), INTENT(IN) :: subsys
135  TYPE(atomic_kind_list_type), OPTIONAL, POINTER :: atomic_kinds
136  TYPE(atomic_kind_type), DIMENSION(:), OPTIONAL, &
137  POINTER :: atomic_kind_set
138  TYPE(particle_list_type), OPTIONAL, POINTER :: particles
139  TYPE(particle_type), DIMENSION(:), OPTIONAL, &
140  POINTER :: particle_set
141  TYPE(distribution_1d_type), OPTIONAL, POINTER :: local_particles
142  TYPE(molecule_list_type), OPTIONAL, POINTER :: molecules
143  TYPE(molecule_type), DIMENSION(:), OPTIONAL, &
144  POINTER :: molecule_set
145  TYPE(molecule_kind_list_type), OPTIONAL, POINTER :: molecule_kinds
146  TYPE(molecule_kind_type), DIMENSION(:), OPTIONAL, &
147  POINTER :: molecule_kind_set
148  TYPE(distribution_1d_type), OPTIONAL, POINTER :: local_molecules
149  TYPE(mp_para_env_type), OPTIONAL, POINTER :: para_env
150  TYPE(colvar_p_type), DIMENSION(:), OPTIONAL, &
151  POINTER :: colvar_p
152  TYPE(particle_list_type), OPTIONAL, POINTER :: shell_particles, core_particles
153  TYPE(global_constraint_type), OPTIONAL, POINTER :: gci
154  TYPE(multipole_type), OPTIONAL, POINTER :: multipoles
155  INTEGER, INTENT(out), OPTIONAL :: natom, nparticle, ncore, nshell, nkind
156  TYPE(atprop_type), OPTIONAL, POINTER :: atprop
157  TYPE(virial_type), OPTIONAL, POINTER :: virial
158  TYPE(cp_result_type), OPTIONAL, POINTER :: results
159  TYPE(cell_type), OPTIONAL, POINTER :: cell, cell_ref
160  LOGICAL, OPTIONAL :: use_ref_cell
161  TYPE(qs_energy_type), OPTIONAL, POINTER :: energy
162  TYPE(qs_force_type), DIMENSION(:), OPTIONAL, &
163  POINTER :: force
164  TYPE(qs_kind_type), DIMENSION(:), OPTIONAL, &
165  POINTER :: qs_kind_set
166  TYPE(cp_subsys_type), OPTIONAL, POINTER :: cp_subsys
167  INTEGER, OPTIONAL :: nelectron_total
168  INTEGER, DIMENSION(2), OPTIONAL :: nelectron_spin
169 
170  CALL cp_subsys_get(subsys%cp_subsys, &
171  atomic_kinds=atomic_kinds, &
172  atomic_kind_set=atomic_kind_set, &
173  particles=particles, &
174  particle_set=particle_set, &
175  local_particles=local_particles, &
176  molecules=molecules, &
177  molecule_set=molecule_set, &
178  molecule_kinds=molecule_kinds, &
179  molecule_kind_set=molecule_kind_set, &
180  local_molecules=local_molecules, &
181  para_env=para_env, &
182  colvar_p=colvar_p, &
183  shell_particles=shell_particles, &
184  core_particles=core_particles, &
185  gci=gci, &
186  multipoles=multipoles, &
187  natom=natom, &
188  nkind=nkind, &
189  nparticle=nparticle, &
190  ncore=ncore, &
191  nshell=nshell, &
192  atprop=atprop, &
193  virial=virial, &
194  results=results, &
195  cell=cell)
196 
197  IF (PRESENT(cell_ref)) cell_ref => subsys%cell_ref
198  IF (PRESENT(use_ref_cell)) use_ref_cell = subsys%use_ref_cell
199  IF (PRESENT(energy)) energy => subsys%energy
200  IF (PRESENT(force)) force => subsys%force
201  IF (PRESENT(qs_kind_set)) qs_kind_set => subsys%qs_kind_set
202  IF (PRESENT(cp_subsys)) cp_subsys => subsys%cp_subsys
203  IF (PRESENT(nelectron_total)) nelectron_total = subsys%nelectron_total
204  IF (PRESENT(nelectron_spin)) nelectron_spin = subsys%nelectron_spin
205  END SUBROUTINE qs_subsys_get
206 
207 ! **************************************************************************************************
208 !> \brief ...
209 !> \param subsys ...
210 !> \param cp_subsys ...
211 !> \param local_particles ...
212 !> \param local_molecules ...
213 !> \param cell ...
214 !> \param cell_ref ...
215 !> \param use_ref_cell ...
216 !> \param energy ...
217 !> \param force ...
218 !> \param qs_kind_set ...
219 !> \param nelectron_total ...
220 !> \param nelectron_spin ...
221 ! **************************************************************************************************
222  SUBROUTINE qs_subsys_set(subsys, cp_subsys, &
223  local_particles, local_molecules, cell, &
224  cell_ref, use_ref_cell, energy, force, &
225  qs_kind_set, nelectron_total, nelectron_spin)
226  TYPE(qs_subsys_type), INTENT(INOUT) :: subsys
227  TYPE(cp_subsys_type), OPTIONAL, POINTER :: cp_subsys
228  TYPE(distribution_1d_type), OPTIONAL, POINTER :: local_particles, local_molecules
229  TYPE(cell_type), OPTIONAL, POINTER :: cell, cell_ref
230  LOGICAL, OPTIONAL :: use_ref_cell
231  TYPE(qs_energy_type), OPTIONAL, POINTER :: energy
232  TYPE(qs_force_type), DIMENSION(:), OPTIONAL, &
233  POINTER :: force
234  TYPE(qs_kind_type), DIMENSION(:), OPTIONAL, &
235  POINTER :: qs_kind_set
236  INTEGER, OPTIONAL :: nelectron_total
237  INTEGER, DIMENSION(2), OPTIONAL :: nelectron_spin
238 
239  IF (PRESENT(cp_subsys)) THEN
240  CALL cp_subsys_retain(cp_subsys)
241  CALL cp_subsys_release(subsys%cp_subsys)
242  subsys%cp_subsys => cp_subsys
243  END IF
244 
245  CALL cp_subsys_set(subsys%cp_subsys, &
246  local_particles=local_particles, &
247  local_molecules=local_molecules, &
248  cell=cell)
249 
250  IF (PRESENT(cell_ref)) THEN
251  CALL cell_retain(cell_ref)
252  CALL cell_release(subsys%cell_ref)
253  subsys%cell_ref => cell_ref
254  END IF
255 
256  IF (PRESENT(use_ref_cell)) subsys%use_ref_cell = use_ref_cell
257  IF (PRESENT(energy)) subsys%energy => energy
258  ! if intels checking (-C) complains here, you have rediscovered a bug in the intel
259  ! compiler (present in at least 10.0.025). A testcase has been submitted to intel.
260  IF (PRESENT(force)) subsys%force => force
261  IF (PRESENT(qs_kind_set)) subsys%qs_kind_set => qs_kind_set
262  IF (PRESENT(nelectron_total)) subsys%nelectron_total = nelectron_total
263  IF (PRESENT(nelectron_spin)) subsys%nelectron_spin = nelectron_spin
264  END SUBROUTINE qs_subsys_set
265 
266 END MODULE qs_subsys_types
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
atprop_types
Holds information on atomic properties.
Definition: atprop_types.F:14
cell_types
Handles all functions related to the CELL.
Definition: cell_types.F:15
cell_types::cell_release
subroutine, public cell_release(cell)
releases the given cell (see doc/ReferenceCounting.html)
Definition: cell_types.F:559
cell_types::cell_retain
subroutine, public cell_retain(cell)
retains the given cell (see doc/ReferenceCounting.html)
Definition: cell_types.F:542
colvar_types
Initialize the collective variables types.
Definition: colvar_types.F:15
cp_result_types
set of type/routines to handle the storage of results in force_envs
Definition: cp_result_types.F:18
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_release
subroutine, public cp_subsys_release(subsys)
releases a subsys (see doc/ReferenceCounting.html)
Definition: cp_subsys_types.F:150
cp_subsys_types::cp_subsys_retain
subroutine, public cp_subsys_retain(subsys)
retains a subsys (see doc/ReferenceCounting.html)
Definition: cp_subsys_types.F:136
cp_subsys_types::cp_subsys_set
subroutine, public cp_subsys_set(subsys, atomic_kinds, particles, local_particles, molecules, molecule_kinds, local_molecules, para_env, colvar_p, shell_particles, core_particles, gci, multipoles, results, cell)
sets various propreties of the subsys
Definition: cp_subsys_types.F:205
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
message_passing
Interface to the message passing library MPI.
Definition: message_passing.F:23
molecule_kind_list_types
represent a simple array based list of the given type
Definition: molecule_kind_list_types.F:15
molecule_kind_types
Define the molecule kind structure types and the corresponding functionality.
Definition: molecule_kind_types.F:16
molecule_list_types
represent a simple array based list of the given type
Definition: molecule_list_types.F:15
molecule_types
Define the data structure for the molecule information.
Definition: molecule_types.F:16
multipole_types
Multipole structure: for multipole (fixed and induced) in FF based MD.
Definition: multipole_types.F:12
particle_list_types
represent a simple array based list of the given type
Definition: particle_list_types.F:15
particle_types
Define the data structure for the particle information.
Definition: particle_types.F:19
qs_energy_types
Definition: qs_energy_types.F:14
qs_energy_types::deallocate_qs_energy
subroutine, public deallocate_qs_energy(qs_energy)
Deallocate a Quickstep energy data structure.
Definition: qs_energy_types.F:127
qs_force_types
Definition: qs_force_types.F:13
qs_force_types::deallocate_qs_force
subroutine, public deallocate_qs_force(qs_force)
Deallocate a Quickstep force data structure.
Definition: qs_force_types.F:131
qs_kind_types
Define the quickstep kind type and their sub types.
Definition: qs_kind_types.F:23
qs_kind_types::deallocate_qs_kind_set
subroutine, public deallocate_qs_kind_set(qs_kind_set)
Destructor routine for a set of qs kinds.
Definition: qs_kind_types.F:263
qs_subsys_types
types that represent a quickstep subsys
Definition: qs_subsys_types.F:12
qs_subsys_types::qs_subsys_release
subroutine, public qs_subsys_release(subsys)
releases a subsys (see doc/ReferenceCounting.html)
Definition: qs_subsys_types.F:76
qs_subsys_types::qs_subsys_get
subroutine, public qs_subsys_get(subsys, 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, cell_ref, use_ref_cell, energy, force, qs_kind_set, cp_subsys, nelectron_total, nelectron_spin)
...
Definition: qs_subsys_types.F:134
qs_subsys_types::qs_subsys_set
subroutine, public qs_subsys_set(subsys, cp_subsys, local_particles, local_molecules, cell, cell_ref, use_ref_cell, energy, force, qs_kind_set, nelectron_total, nelectron_spin)
...
Definition: qs_subsys_types.F:226
virial_types
Definition: virial_types.F:13