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pwdft_environment_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 The type definitions for the PWDFT environment
10 !> \par History
11 !> 07.2018 initial create
12 !> \author JHU
13 ! **************************************************************************************************
14 MODULE pwdft_environment_types
15  USE iso_c_binding, ONLY: c_null_ptr, &
16  c_ptr
17  USE message_passing, ONLY: mp_para_env_type
18  USE cp_subsys_types, ONLY: cp_subsys_type
19  USE input_section_types, ONLY: section_vals_type
20  USE kinds, ONLY: dp
21  USE qs_subsys_types, ONLY: qs_subsys_get, &
22  qs_subsys_release, &
23  qs_subsys_set, &
24  qs_subsys_type
25 
26 #if defined(__SIRIUS)
27  USE sirius, ONLY: sirius_free_handler, &
28  sirius_context_handler, &
29  sirius_ground_state_handler, &
30  sirius_kpoint_set_handler
31 #endif
32 
33 #include "./base/base_uses.f90"
34 
35  IMPLICIT NONE
36  PRIVATE
37 
38  CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'pwdft_environment_types'
39 
40  ! *** Public data types ***
41  PUBLIC :: pwdft_environment_type, pwdft_energy_type
42 
43  ! *** Public subroutines ***
44  PUBLIC :: pwdft_env_release, &
45  pwdft_env_set, &
46  pwdft_env_get, &
47  pwdft_env_create
48 
49 ! **************************************************************************************************
50 !> \brief The PWDFT energy type
51 !> \par History
52 !> 07.2018 initial create
53 !> \author JHU
54 ! **************************************************************************************************
55  TYPE pwdft_energy_type
56  REAL(KIND=dp) :: etotal = 0.0_dp
57  REAL(KIND=dp) :: entropy = 0.0_dp
58  REAL(KIND=dp) :: band_gap = -1.0_dp
59  END TYPE pwdft_energy_type
60 
61 ! **************************************************************************************************
62 !> \brief The PWDFT environment type
63 !> \par History
64 !> 07.2018 initial create
65 !> \author JHU
66 ! **************************************************************************************************
67  TYPE pwdft_environment_type
68  TYPE(mp_para_env_type), POINTER :: para_env => null()
69  TYPE(qs_subsys_type), POINTER :: qs_subsys => null()
70  TYPE(section_vals_type), POINTER :: pwdft_input => null()
71  TYPE(section_vals_type), POINTER :: force_env_input => null()
72  TYPE(section_vals_type), POINTER :: xc_input => null()
73  TYPE(pwdft_energy_type), POINTER :: energy => null()
74  REAL(KIND=dp), DIMENSION(:, :), POINTER :: forces => null()
75  REAL(KIND=dp), DIMENSION(3, 3) :: stress = 0.0_dp
76 ! 16 different functionals should be enough
77  CHARACTER(len=80), DIMENSION(16) :: xc_func = ""
78 #if defined(__SIRIUS)
79  TYPE(sirius_context_handler) :: sctx
80  TYPE(sirius_ground_state_handler) :: gs_handler
81  TYPE(sirius_kpoint_set_handler) :: ks_handler
82 #else
83  TYPE(C_PTR) :: sctx = c_null_ptr
84  TYPE(C_PTR) :: gs_handler = c_null_ptr
85  TYPE(C_PTR) :: ks_handler = c_null_ptr
86 #endif
87 
88  END TYPE pwdft_environment_type
89 
90 CONTAINS
91 
92 ! **************************************************************************************************
93 !> \brief Releases the given pwdft environment (see doc/ReferenceCounting.html)
94 !> \param pwdft_env The pwdft environment to release
95 !> \par History
96 !> 07.2018 initial create
97 !> \author JHU
98 ! **************************************************************************************************
99  SUBROUTINE pwdft_env_release(pwdft_env)
100 
101  TYPE(pwdft_environment_type), INTENT(INOUT) :: pwdft_env
102 
103 #if defined(__SIRIUS)
104 
105  CALL sirius_free_handler(pwdft_env%gs_handler)
106  CALL sirius_free_handler(pwdft_env%ks_handler)
107  CALL sirius_free_handler(pwdft_env%sctx)
108 
109  IF (ASSOCIATED(pwdft_env%qs_subsys)) THEN
110  CALL qs_subsys_release(pwdft_env%qs_subsys)
111  DEALLOCATE (pwdft_env%qs_subsys)
112  END IF
113  IF (ASSOCIATED(pwdft_env%energy)) THEN
114  DEALLOCATE (pwdft_env%energy)
115  END IF
116  IF (ASSOCIATED(pwdft_env%forces)) THEN
117  DEALLOCATE (pwdft_env%forces)
118  END IF
119 #else
120  mark_used(pwdft_env)
121 #endif
122  END SUBROUTINE pwdft_env_release
123 
124 ! **************************************************************************************************
125 !> \brief Returns various attributes of the pwdft environment
126 !> \param pwdft_env The enquired pwdft environment
127 !> \param pwdft_input ...
128 !> \param force_env_input ...
129 !> \param xc_input ...
130 !> \param cp_subsys ...
131 !> \param qs_subsys ...
132 !> \param para_env ...
133 !> \param energy ...
134 !> \param forces ...
135 !> \param stress ...
136 !> \param sctx ...
137 !> \param gs_handler ...
138 !> \param ks_handler ...
139 !> \par History
140 !> 07.2018 initial create
141 !> \author JHU
142 ! **************************************************************************************************
143  SUBROUTINE pwdft_env_get(pwdft_env, pwdft_input, force_env_input, xc_input, &
144  cp_subsys, qs_subsys, para_env, energy, forces, stress, &
145  sctx, gs_handler, ks_handler)
146 
147  TYPE(pwdft_environment_type), INTENT(IN) :: pwdft_env
148  TYPE(section_vals_type), OPTIONAL, POINTER :: pwdft_input, force_env_input, xc_input
149  TYPE(cp_subsys_type), OPTIONAL, POINTER :: cp_subsys
150  TYPE(qs_subsys_type), OPTIONAL, POINTER :: qs_subsys
151  TYPE(mp_para_env_type), OPTIONAL, POINTER :: para_env
152  TYPE(pwdft_energy_type), OPTIONAL, POINTER :: energy
153  REAL(kind=dp), DIMENSION(:, :), OPTIONAL, POINTER :: forces
154  REAL(kind=dp), DIMENSION(3, 3), OPTIONAL :: stress
155 #if defined(__SIRIUS)
156  TYPE(sirius_context_handler), OPTIONAL :: sctx
157  TYPE(sirius_ground_state_handler), OPTIONAL :: gs_handler
158  TYPE(sirius_kpoint_set_handler), OPTIONAL :: ks_handler
159 #else
160  !work around because the contexts are typed.
161  TYPE(c_ptr), OPTIONAL :: sctx
162  TYPE(c_ptr), OPTIONAL :: gs_handler
163  TYPE(c_ptr), OPTIONAL :: ks_handler
164 #endif
165 
166  IF (PRESENT(pwdft_input)) pwdft_input => pwdft_env%pwdft_input
167  IF (PRESENT(force_env_input)) force_env_input => pwdft_env%force_env_input
168  IF (PRESENT(xc_input)) xc_input => pwdft_env%xc_input
169  IF (PRESENT(qs_subsys)) qs_subsys => pwdft_env%qs_subsys
170  IF (PRESENT(cp_subsys)) THEN
171  CALL qs_subsys_get(pwdft_env%qs_subsys, cp_subsys=cp_subsys)
172  END IF
173  IF (PRESENT(para_env)) para_env => pwdft_env%para_env
174  IF (PRESENT(energy)) energy => pwdft_env%energy
175  IF (PRESENT(forces)) forces => pwdft_env%forces
176  IF (PRESENT(stress)) stress(1:3, 1:3) = pwdft_env%stress(1:3, 1:3)
177  ! it will never be allocated if SIRIUS is not included during compilation
178  IF (PRESENT(sctx)) sctx = pwdft_env%sctx
179  IF (PRESENT(gs_handler)) gs_handler = pwdft_env%gs_handler
180  IF (PRESENT(ks_handler)) ks_handler = pwdft_env%ks_handler
181  END SUBROUTINE pwdft_env_get
182 
183 ! **************************************************************************************************
184 !> \brief Sets various attributes of the pwdft environment
185 !> \param pwdft_env The enquired pwdft environment
186 !> \param pwdft_input ...
187 !> \param force_env_input ...
188 !> \param xc_input ...
189 !> \param qs_subsys ...
190 !> \param cp_subsys ...
191 !> \param para_env ...
192 !> \param energy ...
193 !> \param forces ...
194 !> \param stress ...
195 !> \param sctx ...
196 !> \param gs_handler ...
197 !> \param ks_handler ...
198 !> \par History
199 !> 07.2018 initial create
200 !> \author JHU
201 !> \note
202 !> For possible missing arguments see the attributes of pwdft_environment_type
203 ! **************************************************************************************************
204  SUBROUTINE pwdft_env_set(pwdft_env, pwdft_input, force_env_input, xc_input, &
205  qs_subsys, cp_subsys, para_env, energy, forces, stress, &
206  sctx, gs_handler, ks_handler)
207 
208  TYPE(pwdft_environment_type), INTENT(INOUT) :: pwdft_env
209  TYPE(section_vals_type), OPTIONAL, POINTER :: pwdft_input, force_env_input, xc_input
210  TYPE(qs_subsys_type), OPTIONAL, POINTER :: qs_subsys
211  TYPE(cp_subsys_type), OPTIONAL, POINTER :: cp_subsys
212  TYPE(mp_para_env_type), OPTIONAL, POINTER :: para_env
213  TYPE(pwdft_energy_type), OPTIONAL, POINTER :: energy
214  REAL(kind=dp), DIMENSION(:, :), OPTIONAL, POINTER :: forces
215  REAL(kind=dp), DIMENSION(3, 3), OPTIONAL :: stress
216 #if defined(__SIRIUS)
217  TYPE(sirius_context_handler), OPTIONAL :: sctx
218  TYPE(sirius_ground_state_handler), OPTIONAL :: gs_handler
219  TYPE(sirius_kpoint_set_handler), OPTIONAL :: ks_handler
220 #else
221 !work around because the contexts are typed.
222  TYPE(c_ptr), OPTIONAL :: sctx
223  TYPE(c_ptr), OPTIONAL :: gs_handler
224  TYPE(c_ptr), OPTIONAL :: ks_handler
225 #endif
226 
227  IF (PRESENT(para_env)) pwdft_env%para_env => para_env
228  IF (PRESENT(pwdft_input)) pwdft_env%pwdft_input => pwdft_input
229  IF (PRESENT(force_env_input)) pwdft_env%force_env_input => force_env_input
230  IF (PRESENT(xc_input)) pwdft_env%xc_input => xc_input
231 
232  IF (PRESENT(qs_subsys)) THEN
233  IF (ASSOCIATED(pwdft_env%qs_subsys)) THEN
234  IF (.NOT. ASSOCIATED(pwdft_env%qs_subsys, qs_subsys)) THEN
235  CALL qs_subsys_release(pwdft_env%qs_subsys)
236  DEALLOCATE (pwdft_env%qs_subsys)
237  END IF
238  END IF
239  pwdft_env%qs_subsys => qs_subsys
240  END IF
241  IF (PRESENT(cp_subsys)) THEN
242  CALL qs_subsys_set(pwdft_env%qs_subsys, cp_subsys=cp_subsys)
243  END IF
244 
245  IF (PRESENT(energy)) pwdft_env%energy => energy
246  IF (PRESENT(forces)) pwdft_env%forces => forces
247  IF (PRESENT(stress)) pwdft_env%stress(1:3, 1:3) = stress(1:3, 1:3)
248  IF (PRESENT(sctx)) pwdft_env%sctx = sctx
249  IF (PRESENT(gs_handler)) pwdft_env%gs_handler = gs_handler
250  IF (PRESENT(ks_handler)) pwdft_env%ks_handler = ks_handler
251  END SUBROUTINE pwdft_env_set
252 
253 ! **************************************************************************************************
254 !> \brief Reinitializes the pwdft environment
255 !> \param pwdft_env The pwdft environment to be reinitialized
256 !> \par History
257 !> 07.2018 initial create
258 !> \author JHU
259 ! **************************************************************************************************
260  SUBROUTINE pwdft_env_clear(pwdft_env)
261 
262  TYPE(pwdft_environment_type), INTENT(INOUT) :: pwdft_env
263 
264 ! ------------------------------------------------------------------------
265 
266  NULLIFY (pwdft_env%para_env)
267  NULLIFY (pwdft_env%pwdft_input)
268  NULLIFY (pwdft_env%force_env_input)
269  IF (ASSOCIATED(pwdft_env%qs_subsys)) THEN
270  CALL qs_subsys_release(pwdft_env%qs_subsys)
271  DEALLOCATE (pwdft_env%qs_subsys)
272  END IF
273  IF (ASSOCIATED(pwdft_env%energy)) THEN
274  DEALLOCATE (pwdft_env%energy)
275  END IF
276  IF (ASSOCIATED(pwdft_env%forces)) THEN
277  DEALLOCATE (pwdft_env%forces)
278  NULLIFY (pwdft_env%forces)
279  END IF
280  pwdft_env%stress = 0.0_dp
281 
282  END SUBROUTINE pwdft_env_clear
283 
284 ! **************************************************************************************************
285 !> \brief Creates the pwdft environment
286 !> \param pwdft_env The pwdft environment to be created
287 !> \par History
288 !> 07.2018 initial create
289 !> \author JHU
290 ! **************************************************************************************************
291  SUBROUTINE pwdft_env_create(pwdft_env)
292 
293  TYPE(pwdft_environment_type), INTENT(OUT) :: pwdft_env
294 
295  CALL pwdft_env_clear(pwdft_env)
296 
297  END SUBROUTINE pwdft_env_create
298 
299 END MODULE pwdft_environment_types
cp_subsys_types
types that represent a subsys, i.e. a part of the system
Definition: cp_subsys_types.F:16
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
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
pwdft_environment_types
The type definitions for the PWDFT environment.
Definition: pwdft_environment_types.F:14
pwdft_environment_types::pwdft_env_get
subroutine, public pwdft_env_get(pwdft_env, pwdft_input, force_env_input, xc_input, cp_subsys, qs_subsys, para_env, energy, forces, stress, sctx, gs_handler, ks_handler)
Returns various attributes of the pwdft environment.
Definition: pwdft_environment_types.F:146
pwdft_environment_types::pwdft_env_create
subroutine, public pwdft_env_create(pwdft_env)
Creates the pwdft environment.
Definition: pwdft_environment_types.F:292
pwdft_environment_types::pwdft_env_set
subroutine, public pwdft_env_set(pwdft_env, pwdft_input, force_env_input, xc_input, qs_subsys, cp_subsys, para_env, energy, forces, stress, sctx, gs_handler, ks_handler)
Sets various attributes of the pwdft environment.
Definition: pwdft_environment_types.F:207
pwdft_environment_types::pwdft_env_release
subroutine, public pwdft_env_release(pwdft_env)
Releases the given pwdft environment (see doc/ReferenceCounting.html)
Definition: pwdft_environment_types.F:100
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