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 pw_types, ONLY: pw_r3d_rs_type
27 : USE qs_dispersion_types, ONLY: qs_dispersion_release,&
28 : qs_dispersion_type
29 : USE qs_force_types, ONLY: deallocate_qs_force,&
30 : qs_force_type
31 : USE qs_local_rho_types, ONLY: local_rho_set_release,&
32 : local_rho_type
33 : USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type,&
34 : release_neighbor_list_sets
35 : USE qs_oce_types, ONLY: deallocate_oce_set,&
36 : oce_matrix_type
37 : USE qs_p_env_types, ONLY: p_env_release,&
38 : qs_p_env_type
39 : USE qs_period_efield_types, ONLY: efield_berry_release,&
40 : efield_berry_type
41 : USE task_list_types, ONLY: deallocate_task_list,&
42 : task_list_type
43 : #include "./base/base_uses.f90"
44 :
45 : IMPLICIT NONE
46 :
47 : PRIVATE
48 :
49 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'ec_env_types'
50 :
51 : PUBLIC :: energy_correction_type, ec_env_release
52 : PUBLIC :: ec_env_matrix_release, ec_env_potential_release
53 :
54 : ! *****************************************************************************
55 : !> \brief Contains information on the energy correction functional for KG
56 : !> \par History
57 : !> 03.2014 created
58 : !> \author JGH
59 : ! *****************************************************************************
60 : TYPE energy_correction_type
61 : CHARACTER(len=20) :: ec_name = ""
62 : INTEGER :: energy_functional = 0
63 : INTEGER :: ks_solver = 0
64 : INTEGER :: factorization = 0
65 : INTEGER :: ec_initial_guess = 0
66 : REAL(KIND=dp) :: eps_default = 0.0_dp
67 : LOGICAL :: do_ec_admm = .FALSE.
68 : LOGICAL :: do_ec_hfx = .FALSE.
69 : LOGICAL :: should_update = .FALSE.
70 : LOGICAL :: use_ls_solver = .FALSE.
71 : LOGICAL :: reuse_hfx = .FALSE.
72 : LOGICAL :: basis_inconsistent = .FALSE.
73 : ! debug
74 : LOGICAL :: debug_forces = .FALSE.
75 : LOGICAL :: debug_stress = .FALSE.
76 : LOGICAL :: debug_external = .FALSE.
77 : REAL(KIND=dp) :: orbrot_index = 0.0_dp
78 : REAL(KIND=dp) :: phase_index = 0.0_dp
79 : ! basis set
80 : CHARACTER(len=20) :: basis = ""
81 : LOGICAL :: mao = .FALSE.
82 : ! Skip EC calculation if ground-state didnt converge
83 : LOGICAL :: do_skip = .FALSE., skip_ec = .FALSE.
84 : INTEGER :: mao_max_iter = 0
85 : REAL(KIND=dp) :: mao_eps_grad = 0.0_dp
86 : REAL(KIND=dp) :: mao_eps1 = 0.0_dp
87 : INTEGER :: mao_iolevel = 0
88 : ! energy components
89 : REAL(KIND=dp) :: etotal = 0.0_dp, old_etotal = 0.0_dp
90 : REAL(KIND=dp) :: eband = 0.0_dp, ecore = 0.0_dp, exc = 0.0_dp, &
91 : ehartree = 0.0_dp, vhxc = 0.0_dp
92 : REAL(KIND=dp) :: edispersion = 0.0_dp, efield_elec = 0.0_dp, &
93 : efield_nuclear = 0.0_dp, ex = 0.0_dp, exc_aux_fit = 0.0_dp
94 : REAL(KIND=dp) :: exc1 = 0.0_dp, exc1_aux_fit = 0.0_dp, ehartree_1c = 0.0_dp
95 : ! forces
96 : TYPE(qs_force_type), DIMENSION(:), POINTER :: force => Null()
97 : ! full neighbor lists and corresponding task list
98 : TYPE(neighbor_list_set_p_type), &
99 : DIMENSION(:), POINTER :: sab_orb => Null(), sac_ppl => Null(), &
100 : sac_ae => Null(), sap_ppnl => Null(), &
101 : sap_oce => Null()
102 : TYPE(task_list_type), POINTER :: task_list => Null()
103 : TYPE(task_list_type), POINTER :: task_list_soft => Null()
104 : ! the XC function to be used for the correction, dispersion info
105 : TYPE(section_vals_type), POINTER :: xc_section => Null()
106 : TYPE(qs_dispersion_type), POINTER :: dispersion_env => Null()
107 : ! matrices in complete basis
108 : ! KS: Kohn-Sham; H: Core; S: overlap; T: kinetic energy;
109 : ! P: Harris density, W: Harris energy weighted density
110 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks => Null(), &
111 : matrix_h => Null(), &
112 : matrix_s => Null(), &
113 : matrix_t => Null(), &
114 : matrix_p => Null(), &
115 : matrix_w => Null()
116 : ! GAPW
117 : TYPE(local_rho_type), POINTER :: local_rho_set => NULL()
118 : TYPE(local_rho_type), POINTER :: local_rho_set_admm => NULL()
119 : TYPE(oce_matrix_type), POINTER :: oce => NULL()
120 : ! reduce basis
121 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mao_coef => Null()
122 : ! external energy calclulation
123 : TYPE(cp_fm_type), DIMENSION(:), POINTER :: mo_occ => NULL()
124 : TYPE(cp_fm_type), DIMENSION(:), POINTER :: cpmos => NULL()
125 : ! CP equations
126 : TYPE(qs_p_env_type), POINTER :: p_env => Null()
127 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_hz => Null(), matrix_wz => Null(), &
128 : matrix_z => Null(), z_admm => Null()
129 : ! Harris (rhoout), and response density (rhoz) on grid
130 : TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rhoout_r => Null(), &
131 : rhoz_r => Null()
132 : ! potentials from input density
133 : TYPE(pw_r3d_rs_type) :: vh_rspace = pw_r3d_rs_type()
134 : TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: vxc_rspace => Null(), &
135 : vtau_rspace => Null(), &
136 : vadmm_rspace => Null()
137 : ! efield
138 : TYPE(efield_berry_type), POINTER :: efield => NULL()
139 : ! LS matrices and types
140 : TYPE(ls_scf_env_type), POINTER :: ls_env => Null()
141 : ! Environment for Hartree-Fock exchange
142 : TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data => Null()
143 : ! ADMM XC environments
144 : TYPE(section_vals_type), POINTER :: xc_section_primary => Null(), &
145 : xc_section_aux => Null()
146 : ! External
147 : CHARACTER(len=40) :: exresp_fn = ""
148 : CHARACTER(len=40) :: exresperr_fn = ""
149 : CHARACTER(len=40) :: exresult_fn = ""
150 : LOGICAL :: do_error = .FALSE.
151 : CHARACTER(len=1) :: error_method = "E"
152 : REAL(KIND=dp) :: error_cutoff = 0.0_dp
153 : INTEGER :: error_subspace = 0
154 : REAL(KIND=dp), DIMENSION(3, 3) :: rpv = 0.0_dp
155 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: rf => NULL()
156 : TYPE(cp_fm_type), DIMENSION(:), POINTER :: cpref => NULL()
157 : END TYPE energy_correction_type
158 :
159 : CONTAINS
160 :
161 : ! **************************************************************************************************
162 : !> \brief ...
163 : !> \param ec_env ...
164 : ! **************************************************************************************************
165 7506 : SUBROUTINE ec_env_release(ec_env)
166 : TYPE(energy_correction_type), POINTER :: ec_env
167 :
168 : CHARACTER(LEN=*), PARAMETER :: routineN = 'ec_env_release'
169 :
170 : INTEGER :: handle
171 :
172 7506 : CALL timeset(routineN, handle)
173 :
174 7506 : IF (ASSOCIATED(ec_env)) THEN
175 : ! neighbor lists
176 7506 : CALL release_neighbor_list_sets(ec_env%sab_orb)
177 7506 : CALL release_neighbor_list_sets(ec_env%sac_ppl)
178 7506 : CALL release_neighbor_list_sets(ec_env%sac_ae)
179 7506 : CALL release_neighbor_list_sets(ec_env%sap_ppnl)
180 7506 : CALL release_neighbor_list_sets(ec_env%sap_oce)
181 : ! forces
182 7506 : IF (ASSOCIATED(ec_env%force)) CALL deallocate_qs_force(ec_env%force)
183 : ! operator matrices
184 7506 : IF (ASSOCIATED(ec_env%matrix_ks)) CALL dbcsr_deallocate_matrix_set(ec_env%matrix_ks)
185 7506 : IF (ASSOCIATED(ec_env%matrix_h)) CALL dbcsr_deallocate_matrix_set(ec_env%matrix_h)
186 7506 : IF (ASSOCIATED(ec_env%matrix_s)) CALL dbcsr_deallocate_matrix_set(ec_env%matrix_s)
187 7506 : IF (ASSOCIATED(ec_env%matrix_t)) CALL dbcsr_deallocate_matrix_set(ec_env%matrix_t)
188 7506 : IF (ASSOCIATED(ec_env%matrix_p)) CALL dbcsr_deallocate_matrix_set(ec_env%matrix_p)
189 7506 : IF (ASSOCIATED(ec_env%matrix_w)) CALL dbcsr_deallocate_matrix_set(ec_env%matrix_w)
190 : ! GAPW
191 7506 : IF (ASSOCIATED(ec_env%oce)) CALL deallocate_oce_set(ec_env%oce)
192 : ! task lists for collocate/integrate
193 7506 : IF (ASSOCIATED(ec_env%task_list)) THEN
194 270 : CALL deallocate_task_list(ec_env%task_list)
195 : END IF
196 7506 : IF (ASSOCIATED(ec_env%task_list_soft)) THEN
197 34 : CALL deallocate_task_list(ec_env%task_list_soft)
198 : END IF
199 : ! reduced basis
200 7506 : IF (ASSOCIATED(ec_env%mao_coef)) CALL dbcsr_deallocate_matrix_set(ec_env%mao_coef)
201 : ! dispersion environment
202 7506 : IF (ASSOCIATED(ec_env%dispersion_env)) THEN
203 270 : CALL qs_dispersion_release(ec_env%dispersion_env)
204 : END IF
205 :
206 7506 : CALL ec_env_matrix_release(ec_env)
207 :
208 7506 : IF (ASSOCIATED(ec_env%p_env)) THEN
209 250 : CALL p_env_release(ec_env%p_env)
210 250 : DEALLOCATE (ec_env%p_env)
211 : END IF
212 : ! potential
213 7506 : CALL ec_env_potential_release(ec_env)
214 : !
215 7506 : CALL efield_berry_release(ec_env%efield)
216 :
217 7506 : IF (ASSOCIATED(ec_env%ls_env)) THEN
218 22 : CALL ls_scf_release(ec_env%ls_env)
219 : END IF
220 :
221 7506 : IF (.NOT. ec_env%reuse_hfx) THEN
222 7492 : IF (ASSOCIATED(ec_env%x_data)) CALL hfx_release(ec_env%x_data)
223 : END IF
224 :
225 7506 : IF (ASSOCIATED(ec_env%xc_section_aux)) CALL section_vals_release(ec_env%xc_section_aux)
226 7506 : IF (ASSOCIATED(ec_env%xc_section_primary)) CALL section_vals_release(ec_env%xc_section_primary)
227 :
228 7506 : CALL cp_fm_release(ec_env%mo_occ)
229 7506 : CALL cp_fm_release(ec_env%cpmos)
230 7506 : CALL cp_fm_release(ec_env%cpref)
231 :
232 7506 : IF (ASSOCIATED(ec_env%rf)) THEN
233 14 : DEALLOCATE (ec_env%rf)
234 : END IF
235 :
236 7506 : DEALLOCATE (ec_env)
237 :
238 : END IF
239 :
240 7506 : NULLIFY (ec_env)
241 :
242 7506 : CALL timestop(handle)
243 :
244 7506 : END SUBROUTINE ec_env_release
245 :
246 : ! **************************************************************************************************
247 : !> \brief ...
248 : !> \param ec_env ...
249 : ! **************************************************************************************************
250 7506 : SUBROUTINE ec_env_matrix_release(ec_env)
251 : TYPE(energy_correction_type), POINTER :: ec_env
252 :
253 7506 : IF (ASSOCIATED(ec_env)) THEN
254 7506 : IF (ASSOCIATED(ec_env%matrix_hz)) CALL dbcsr_deallocate_matrix_set(ec_env%matrix_hz)
255 7506 : NULLIFY (ec_env%matrix_hz)
256 7506 : IF (ASSOCIATED(ec_env%matrix_wz)) CALL dbcsr_deallocate_matrix_set(ec_env%matrix_wz)
257 7506 : NULLIFY (ec_env%matrix_wz)
258 7506 : IF (ASSOCIATED(ec_env%matrix_z)) CALL dbcsr_deallocate_matrix_set(ec_env%matrix_z)
259 7506 : NULLIFY (ec_env%matrix_z)
260 7506 : IF (ASSOCIATED(ec_env%z_admm)) CALL dbcsr_deallocate_matrix_set(ec_env%z_admm)
261 7506 : NULLIFY (ec_env%z_admm)
262 : END IF
263 :
264 7506 : END SUBROUTINE ec_env_matrix_release
265 :
266 : ! **************************************************************************************************
267 : !> \brief ...
268 : !> \param ec_env ...
269 : ! **************************************************************************************************
270 8134 : SUBROUTINE ec_env_potential_release(ec_env)
271 : TYPE(energy_correction_type), POINTER :: ec_env
272 :
273 : INTEGER :: iab
274 :
275 8134 : IF (ASSOCIATED(ec_env)) THEN
276 8134 : IF (ASSOCIATED(ec_env%vh_rspace%pw_grid)) THEN
277 628 : CALL ec_env%vh_rspace%release()
278 : END IF
279 8134 : IF (ASSOCIATED(ec_env%vxc_rspace)) THEN
280 1256 : DO iab = 1, SIZE(ec_env%vxc_rspace)
281 1256 : CALL ec_env%vxc_rspace(iab)%release()
282 : END DO
283 628 : DEALLOCATE (ec_env%vxc_rspace)
284 628 : NULLIFY (ec_env%vxc_rspace)
285 : END IF
286 8134 : IF (ASSOCIATED(ec_env%vtau_rspace)) THEN
287 64 : DO iab = 1, SIZE(ec_env%vtau_rspace)
288 64 : CALL ec_env%vtau_rspace(iab)%release()
289 : END DO
290 32 : DEALLOCATE (ec_env%vtau_rspace)
291 32 : NULLIFY (ec_env%vtau_rspace)
292 : END IF
293 8134 : IF (ASSOCIATED(ec_env%vadmm_rspace)) THEN
294 124 : DO iab = 1, SIZE(ec_env%vadmm_rspace)
295 124 : CALL ec_env%vadmm_rspace(iab)%release()
296 : END DO
297 62 : DEALLOCATE (ec_env%vadmm_rspace)
298 62 : NULLIFY (ec_env%vadmm_rspace)
299 : END IF
300 8134 : IF (ASSOCIATED(ec_env%local_rho_set)) THEN
301 98 : CALL local_rho_set_release(ec_env%local_rho_set)
302 98 : NULLIFY (ec_env%local_rho_set)
303 : END IF
304 8134 : IF (ASSOCIATED(ec_env%local_rho_set_admm)) THEN
305 18 : CALL local_rho_set_release(ec_env%local_rho_set_admm)
306 18 : NULLIFY (ec_env%local_rho_set_admm)
307 : END IF
308 : END IF
309 :
310 8134 : END SUBROUTINE ec_env_potential_release
311 :
312 0 : END MODULE ec_env_types
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