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 Types needed for a for a Energy Correction
10 : !> \par History
11 : !> 2019.09 created
12 : !> \author JGH
13 : ! **************************************************************************************************
14 : MODULE ec_env_types
15 : USE cp_dbcsr_api, ONLY: dbcsr_p_type
16 : USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set
17 : USE cp_fm_types, ONLY: cp_fm_release,&
18 : cp_fm_type
19 : USE dm_ls_scf_types, ONLY: ls_scf_env_type,&
20 : ls_scf_release
21 : USE hfx_types, ONLY: hfx_release,&
22 : hfx_type
23 : USE input_section_types, ONLY: section_vals_release,&
24 : section_vals_type
25 : USE kinds, ONLY: dp
26 : USE kpoint_types, ONLY: kpoint_release,&
27 : kpoint_type
28 : USE pw_types, ONLY: pw_r3d_rs_type
29 : USE qs_dispersion_types, ONLY: qs_dispersion_release,&
30 : qs_dispersion_type
31 : USE qs_force_types, ONLY: deallocate_qs_force,&
32 : qs_force_type
33 : USE qs_local_rho_types, ONLY: local_rho_set_release,&
34 : local_rho_type
35 : USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type,&
36 : release_neighbor_list_sets
37 : USE qs_oce_types, ONLY: deallocate_oce_set,&
38 : oce_matrix_type
39 : USE qs_p_env_types, ONLY: p_env_release,&
40 : qs_p_env_type
41 : USE qs_period_efield_types, ONLY: efield_berry_release,&
42 : efield_berry_type
43 : USE scf_control_types, ONLY: smear_type
44 : USE task_list_types, ONLY: deallocate_task_list,&
45 : task_list_type
46 : #include "./base/base_uses.f90"
47 :
48 : IMPLICIT NONE
49 :
50 : PRIVATE
51 :
52 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'ec_env_types'
53 :
54 : PUBLIC :: energy_correction_type, ec_env_release
55 : PUBLIC :: ec_env_matrix_release, ec_env_potential_release
56 :
57 : ! *****************************************************************************
58 : !> \brief Contains information on the energy correction functional for KG
59 : !> \par History
60 : !> 03.2014 created
61 : !> \author JGH
62 : ! *****************************************************************************
63 : TYPE energy_correction_type
64 : CHARACTER(len=20) :: ec_name = ""
65 : INTEGER :: energy_functional = 0
66 : INTEGER :: ks_solver = 0
67 : INTEGER :: factorization = 0
68 : INTEGER :: ec_initial_guess = 0
69 : REAL(KIND=dp) :: eps_default = 0.0_dp
70 : LOGICAL :: do_ec_admm = .FALSE.
71 : LOGICAL :: do_ec_hfx = .FALSE.
72 : LOGICAL :: should_update = .FALSE.
73 : LOGICAL :: use_ls_solver = .FALSE.
74 : LOGICAL :: reuse_hfx = .FALSE.
75 : LOGICAL :: basis_inconsistent = .FALSE.
76 : !
77 : LOGICAL :: write_harris_wfn = .FALSE.
78 : ! debug
79 : LOGICAL :: debug_forces = .FALSE.
80 : LOGICAL :: debug_stress = .FALSE.
81 : LOGICAL :: debug_external = .FALSE.
82 : REAL(KIND=dp) :: orbrot_index = 0.0_dp
83 : REAL(KIND=dp) :: phase_index = 0.0_dp
84 : ! basis set
85 : CHARACTER(len=20) :: basis = ""
86 : LOGICAL :: mao = .FALSE.
87 : ! Skip EC calculation if ground-state didnt converge
88 : LOGICAL :: do_skip = .FALSE., skip_ec = .FALSE.
89 : ! MAO basis
90 : INTEGER :: mao_max_iter = 0
91 : REAL(KIND=dp) :: mao_eps_grad = 0.0_dp
92 : REAL(KIND=dp) :: mao_eps1 = 0.0_dp
93 : INTEGER :: mao_iolevel = 0
94 : !
95 : TYPE(smear_type) :: smear
96 : ! energy components
97 : REAL(KIND=dp) :: etotal = 0.0_dp, old_etotal = 0.0_dp
98 : REAL(KIND=dp) :: eband = 0.0_dp, ecore = 0.0_dp, exc = 0.0_dp, &
99 : ehartree = 0.0_dp, vhxc = 0.0_dp
100 : REAL(KIND=dp) :: edispersion = 0.0_dp, efield_elec = 0.0_dp, &
101 : efield_nuclear = 0.0_dp, ex = 0.0_dp, exc_aux_fit = 0.0_dp
102 : REAL(KIND=dp) :: exc1 = 0.0_dp, exc1_aux_fit = 0.0_dp, ehartree_1c = 0.0_dp
103 : REAL(KIND=dp) :: ekTS = 0.0_dp
104 : ! forces
105 : TYPE(qs_force_type), DIMENSION(:), POINTER :: force => Null()
106 : ! full neighbor lists and corresponding task list
107 : TYPE(neighbor_list_set_p_type), &
108 : DIMENSION(:), POINTER :: sab_orb => Null(), sac_ppl => Null(), &
109 : sac_ae => Null(), sap_ppnl => Null(), &
110 : sab_kp => Null(), sab_kp_nosym => Null(), &
111 : sap_oce => Null()
112 : TYPE(task_list_type), POINTER :: task_list => Null()
113 : TYPE(task_list_type), POINTER :: task_list_soft => Null()
114 : ! the XC function to be used for the correction, dispersion info
115 : TYPE(section_vals_type), POINTER :: xc_section => Null()
116 : TYPE(qs_dispersion_type), POINTER :: dispersion_env => Null()
117 : ! kpoint information
118 : LOGICAL :: do_kpoints = .FALSE.
119 : TYPE(kpoint_type), POINTER :: kpoints => Null()
120 : ! matrices in complete basis
121 : ! KS: Kohn-Sham; H: Core; S: overlap; T: kinetic energy;
122 : ! P: Harris density, W: Harris energy weighted density
123 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks => Null(), &
124 : matrix_h => Null(), &
125 : matrix_s => Null(), &
126 : matrix_t => Null(), &
127 : matrix_p => Null(), &
128 : matrix_w => Null()
129 : ! GAPW
130 : TYPE(local_rho_type), POINTER :: local_rho_set => NULL()
131 : TYPE(local_rho_type), POINTER :: local_rho_set_admm => NULL()
132 : TYPE(oce_matrix_type), POINTER :: oce => NULL()
133 : ! reduce basis
134 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mao_coef => Null()
135 : ! external energy calclulation
136 : TYPE(cp_fm_type), DIMENSION(:), POINTER :: mo_occ => NULL()
137 : TYPE(cp_fm_type), DIMENSION(:), POINTER :: cpmos => NULL()
138 : ! CP equations
139 : TYPE(qs_p_env_type), POINTER :: p_env => Null()
140 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_hz => Null(), matrix_wz => Null(), &
141 : matrix_z => Null(), z_admm => Null()
142 : ! Harris (rhoout), and response density (rhoz) on grid
143 : TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rhoout_r => Null(), &
144 : rhoz_r => Null()
145 : ! potentials from input density
146 : TYPE(pw_r3d_rs_type) :: vh_rspace = pw_r3d_rs_type()
147 : TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: vxc_rspace => Null(), &
148 : vtau_rspace => Null(), &
149 : vadmm_rspace => Null(), &
150 : vadmm_tau_rspace => Null()
151 : ! efield
152 : TYPE(efield_berry_type), POINTER :: efield => NULL()
153 : ! LS matrices and types
154 : TYPE(ls_scf_env_type), POINTER :: ls_env => Null()
155 : ! Environment for Hartree-Fock exchange
156 : TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data => Null()
157 : ! ADMM XC environments
158 : TYPE(section_vals_type), POINTER :: xc_section_primary => Null(), &
159 : xc_section_aux => Null()
160 : ! External
161 : CHARACTER(len=40) :: exresp_fn = ""
162 : CHARACTER(len=40) :: exresperr_fn = ""
163 : CHARACTER(len=40) :: exresult_fn = ""
164 : LOGICAL :: do_error = .FALSE.
165 : CHARACTER(len=1) :: error_method = "E"
166 : REAL(KIND=dp) :: error_cutoff = 0.0_dp
167 : INTEGER :: error_subspace = 0
168 : REAL(KIND=dp), DIMENSION(3, 3) :: rpv = 0.0_dp
169 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: rf => NULL()
170 : TYPE(cp_fm_type), DIMENSION(:), POINTER :: cpref => NULL()
171 : END TYPE energy_correction_type
172 :
173 : CONTAINS
174 :
175 : ! **************************************************************************************************
176 : !> \brief ...
177 : !> \param ec_env ...
178 : ! **************************************************************************************************
179 7970 : SUBROUTINE ec_env_release(ec_env)
180 : TYPE(energy_correction_type), POINTER :: ec_env
181 :
182 : CHARACTER(LEN=*), PARAMETER :: routineN = 'ec_env_release'
183 :
184 : INTEGER :: handle
185 :
186 7970 : CALL timeset(routineN, handle)
187 :
188 7970 : IF (ASSOCIATED(ec_env)) THEN
189 : ! neighbor lists
190 7970 : CALL release_neighbor_list_sets(ec_env%sab_orb)
191 7970 : CALL release_neighbor_list_sets(ec_env%sac_ppl)
192 7970 : CALL release_neighbor_list_sets(ec_env%sac_ae)
193 7970 : CALL release_neighbor_list_sets(ec_env%sap_ppnl)
194 7970 : CALL release_neighbor_list_sets(ec_env%sab_kp)
195 7970 : CALL release_neighbor_list_sets(ec_env%sab_kp_nosym)
196 7970 : CALL release_neighbor_list_sets(ec_env%sap_oce)
197 : ! forces
198 7970 : IF (ASSOCIATED(ec_env%force)) CALL deallocate_qs_force(ec_env%force)
199 : ! operator matrices
200 7970 : IF (ASSOCIATED(ec_env%matrix_ks)) CALL dbcsr_deallocate_matrix_set(ec_env%matrix_ks)
201 7970 : IF (ASSOCIATED(ec_env%matrix_h)) CALL dbcsr_deallocate_matrix_set(ec_env%matrix_h)
202 7970 : IF (ASSOCIATED(ec_env%matrix_s)) CALL dbcsr_deallocate_matrix_set(ec_env%matrix_s)
203 7970 : IF (ASSOCIATED(ec_env%matrix_t)) CALL dbcsr_deallocate_matrix_set(ec_env%matrix_t)
204 7970 : IF (ASSOCIATED(ec_env%matrix_p)) CALL dbcsr_deallocate_matrix_set(ec_env%matrix_p)
205 7970 : IF (ASSOCIATED(ec_env%matrix_w)) CALL dbcsr_deallocate_matrix_set(ec_env%matrix_w)
206 : ! GAPW
207 7970 : IF (ASSOCIATED(ec_env%oce)) CALL deallocate_oce_set(ec_env%oce)
208 : ! task lists for collocate/integrate
209 7970 : IF (ASSOCIATED(ec_env%task_list)) THEN
210 298 : CALL deallocate_task_list(ec_env%task_list)
211 : END IF
212 7970 : IF (ASSOCIATED(ec_env%task_list_soft)) THEN
213 50 : CALL deallocate_task_list(ec_env%task_list_soft)
214 : END IF
215 : ! reduced basis
216 7970 : IF (ASSOCIATED(ec_env%mao_coef)) CALL dbcsr_deallocate_matrix_set(ec_env%mao_coef)
217 : ! dispersion environment
218 7970 : IF (ASSOCIATED(ec_env%dispersion_env)) THEN
219 298 : CALL qs_dispersion_release(ec_env%dispersion_env)
220 : END IF
221 :
222 7970 : CALL ec_env_matrix_release(ec_env)
223 :
224 : ! kpoints
225 7970 : CALL kpoint_release(ec_env%kpoints)
226 :
227 7970 : IF (ASSOCIATED(ec_env%p_env)) THEN
228 274 : CALL p_env_release(ec_env%p_env)
229 274 : DEALLOCATE (ec_env%p_env)
230 : END IF
231 : ! potential
232 7970 : CALL ec_env_potential_release(ec_env)
233 : !
234 7970 : CALL efield_berry_release(ec_env%efield)
235 :
236 7970 : IF (ASSOCIATED(ec_env%ls_env)) THEN
237 22 : CALL ls_scf_release(ec_env%ls_env)
238 : END IF
239 :
240 7970 : IF (.NOT. ec_env%reuse_hfx) THEN
241 7954 : IF (ASSOCIATED(ec_env%x_data)) CALL hfx_release(ec_env%x_data)
242 : END IF
243 :
244 7970 : IF (ASSOCIATED(ec_env%xc_section_aux)) CALL section_vals_release(ec_env%xc_section_aux)
245 7970 : IF (ASSOCIATED(ec_env%xc_section_primary)) CALL section_vals_release(ec_env%xc_section_primary)
246 :
247 7970 : CALL cp_fm_release(ec_env%mo_occ)
248 7970 : CALL cp_fm_release(ec_env%cpmos)
249 7970 : CALL cp_fm_release(ec_env%cpref)
250 :
251 7970 : IF (ASSOCIATED(ec_env%rf)) THEN
252 16 : DEALLOCATE (ec_env%rf)
253 : END IF
254 :
255 7970 : DEALLOCATE (ec_env)
256 :
257 : END IF
258 :
259 7970 : NULLIFY (ec_env)
260 :
261 7970 : CALL timestop(handle)
262 :
263 7970 : END SUBROUTINE ec_env_release
264 :
265 : ! **************************************************************************************************
266 : !> \brief ...
267 : !> \param ec_env ...
268 : ! **************************************************************************************************
269 7970 : SUBROUTINE ec_env_matrix_release(ec_env)
270 : TYPE(energy_correction_type), POINTER :: ec_env
271 :
272 7970 : IF (ASSOCIATED(ec_env)) THEN
273 7970 : IF (ASSOCIATED(ec_env%matrix_hz)) CALL dbcsr_deallocate_matrix_set(ec_env%matrix_hz)
274 7970 : NULLIFY (ec_env%matrix_hz)
275 7970 : IF (ASSOCIATED(ec_env%matrix_wz)) CALL dbcsr_deallocate_matrix_set(ec_env%matrix_wz)
276 7970 : NULLIFY (ec_env%matrix_wz)
277 7970 : IF (ASSOCIATED(ec_env%matrix_z)) CALL dbcsr_deallocate_matrix_set(ec_env%matrix_z)
278 7970 : NULLIFY (ec_env%matrix_z)
279 7970 : IF (ASSOCIATED(ec_env%z_admm)) CALL dbcsr_deallocate_matrix_set(ec_env%z_admm)
280 7970 : NULLIFY (ec_env%z_admm)
281 : END IF
282 :
283 7970 : END SUBROUTINE ec_env_matrix_release
284 :
285 : ! **************************************************************************************************
286 : !> \brief ...
287 : !> \param ec_env ...
288 : ! **************************************************************************************************
289 8666 : SUBROUTINE ec_env_potential_release(ec_env)
290 : TYPE(energy_correction_type), POINTER :: ec_env
291 :
292 : INTEGER :: iab
293 :
294 8666 : IF (ASSOCIATED(ec_env)) THEN
295 8666 : IF (ASSOCIATED(ec_env%vh_rspace%pw_grid)) THEN
296 696 : CALL ec_env%vh_rspace%release()
297 : END IF
298 8666 : IF (ASSOCIATED(ec_env%vxc_rspace)) THEN
299 1398 : DO iab = 1, SIZE(ec_env%vxc_rspace)
300 1398 : CALL ec_env%vxc_rspace(iab)%release()
301 : END DO
302 696 : DEALLOCATE (ec_env%vxc_rspace)
303 696 : NULLIFY (ec_env%vxc_rspace)
304 : END IF
305 8666 : IF (ASSOCIATED(ec_env%vtau_rspace)) THEN
306 64 : DO iab = 1, SIZE(ec_env%vtau_rspace)
307 64 : CALL ec_env%vtau_rspace(iab)%release()
308 : END DO
309 32 : DEALLOCATE (ec_env%vtau_rspace)
310 32 : NULLIFY (ec_env%vtau_rspace)
311 : END IF
312 8666 : IF (ASSOCIATED(ec_env%vadmm_rspace)) THEN
313 124 : DO iab = 1, SIZE(ec_env%vadmm_rspace)
314 124 : CALL ec_env%vadmm_rspace(iab)%release()
315 : END DO
316 62 : DEALLOCATE (ec_env%vadmm_rspace)
317 62 : NULLIFY (ec_env%vadmm_rspace)
318 : END IF
319 8666 : IF (ASSOCIATED(ec_env%vadmm_tau_rspace)) THEN
320 0 : DO iab = 1, SIZE(ec_env%vadmm_tau_rspace)
321 0 : CALL ec_env%vadmm_tau_rspace(iab)%release()
322 : END DO
323 0 : DEALLOCATE (ec_env%vadmm_tau_rspace)
324 0 : NULLIFY (ec_env%vadmm_tau_rspace)
325 : END IF
326 8666 : IF (ASSOCIATED(ec_env%local_rho_set)) THEN
327 146 : CALL local_rho_set_release(ec_env%local_rho_set)
328 146 : NULLIFY (ec_env%local_rho_set)
329 : END IF
330 8666 : IF (ASSOCIATED(ec_env%local_rho_set_admm)) THEN
331 30 : CALL local_rho_set_release(ec_env%local_rho_set_admm)
332 30 : NULLIFY (ec_env%local_rho_set_admm)
333 : END IF
334 : END IF
335 :
336 8666 : END SUBROUTINE ec_env_potential_release
337 :
338 0 : END MODULE ec_env_types
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