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admm_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 and set/get functions for auxiliary density matrix methods
10!> \par History
11!> 05.2008 created [Manuel Guidon]
12!> 12.2019 Made GAPW compatiblae [Augustin Bussy]
13!> \author Manuel Guidon
14! **************************************************************************************************
15MODULE admm_types
16 USE admm_dm_types, ONLY: admm_dm_release,&
17 admm_dm_type
18 USE bibliography, ONLY: guidon2010,&
19 cite_reference
20 USE cp_blacs_env, ONLY: cp_blacs_env_type
21 USE cp_control_types, ONLY: admm_control_type
22 USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set
23 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
24 cp_fm_struct_release,&
25 cp_fm_struct_type
26 USE cp_fm_types, ONLY: cp_fm_create,&
27 cp_fm_release,&
28 cp_fm_type
29 USE dbcsr_api, ONLY: dbcsr_p_type
30 USE input_constants, ONLY: do_admm_aux_exch_func_none,&
31 do_admm_blocked_projection,&
32 do_admm_blocking_purify_full,&
33 do_admm_charge_constrained_projection,&
34 do_admm_exch_scaling_merlot,&
35 do_admm_exch_scaling_none,&
36 do_admm_purify_none
37 USE input_section_types, ONLY: section_vals_release,&
38 section_vals_type
39 USE kinds, ONLY: dp
40 USE kpoint_transitional, ONLY: get_1d_pointer,&
41 get_2d_pointer,&
42 kpoint_transitional_release,&
43 kpoint_transitional_type,&
44 set_1d_pointer,&
45 set_2d_pointer
46 USE message_passing, ONLY: mp_para_env_type
47 USE qs_kind_types, ONLY: deallocate_qs_kind_set,&
48 qs_kind_type
49 USE qs_local_rho_types, ONLY: local_rho_set_release,&
50 local_rho_type
51 USE qs_mo_types, ONLY: deallocate_mo_set,&
52 get_mo_set,&
53 mo_set_type
54 USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type,&
55 release_neighbor_list_sets
56 USE qs_oce_types, ONLY: deallocate_oce_set,&
57 oce_matrix_type
58 USE qs_rho_types, ONLY: qs_rho_release,&
59 qs_rho_type
60 USE task_list_types, ONLY: deallocate_task_list,&
61 task_list_type
62#include "./base/base_uses.f90"
63
64 IMPLICIT NONE
65 PRIVATE
66 PUBLIC :: admm_env_create, admm_env_release, admm_type, admm_gapw_r3d_rs_type, set_admm_env, get_admm_env
67
68 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'admm_types'
69
70 TYPE eigvals_type
71 REAL(dp), DIMENSION(:), POINTER :: DATA => null()
72 END TYPE
73
74 TYPE eigvals_p_type
75 TYPE(eigvals_type), POINTER :: eigvals => null()
76 END TYPE
77
78! **************************************************************************************************
79!> \brief A subtype of the admm_env that contains the extra data needed for an ADMM GAPW calculation
80!> \param admm_kind_set gets its own qs_kind set to store all relevant basis/grid/etc info
81!> \param local_rho_set caontains soft and hard AUX_FIT atomoc densities
82!> \param task_list the task list used for all soft density pw operations
83!> \param oce stores the precomputed oce integrals
84! **************************************************************************************************
85 TYPE admm_gapw_r3d_rs_type
86 TYPE(qs_kind_type), DIMENSION(:), POINTER :: admm_kind_set => null()
87 TYPE(local_rho_type), POINTER :: local_rho_set => null()
88 TYPE(task_list_type), POINTER :: task_list => null()
89 TYPE(oce_matrix_type), POINTER :: oce => null()
90 END TYPE admm_gapw_r3d_rs_type
91
92! **************************************************************************************************
93!> \brief stores some data used in wavefunction fitting
94!> \param S overlap matrix for auxiliary fit basis set
95!> \param P overlap matrix for mixed aux_fit/orb basis set
96!> \param A contains inv(S)*P
97!> \param B contains transpose(P)*inv(S)*P = transpose(P)*A
98!> \param lambda contains transpose(mo_coeff_aux_fit)*B*mo_coeff_aux_fit
99!> \param lambda_inv_sqrt contains inv(SQRT(lambda))
100!> \param R contains eigenvectors of lambda
101!> \param work_aux_aux temporary matrix
102!> \param work_orb_nmo temporary matrix
103!> \param work_nmo_nmo1 temporary matrix
104!> \param work_nmo_nmo2 temporary matrix
105!> \param work_aux_nmo temporary matrix
106!> \param H contains KS_matrix * mo_coeff for auxiliary basis set
107!> \param K contains KS matrix for auxiliary basis set
108!> \param M contains matrix holding the 2nd order residues
109!> \param nao_orb number of atomic orbitals in orb basis set
110!> \param nao_aux_fit number of atomic orbitals in aux basis set
111!> \param nmo number of molecular orbitals per spin
112!> \param eigvals_lamda eigenvalues of lambda matrix
113!> \param gsi contains ratio N_dens_m/N_aux_dens_m
114!> \param admm_gapw_env the type containing ADMM GAPW specific data
115!> \param do_gapw an internal logical switch for GAPW
116!> \par History
117!> 05.2008 created [Manuel Guidon]
118!> \author Manuel Guidon
119! **************************************************************************************************
120 TYPE admm_type
121 TYPE(cp_fm_type), POINTER :: s_inv => null(), &
122 s => null(), &
123 q => null(), &
124 a => null(), &
125 b => null(), &
126 work_orb_orb => null(), &
127 work_orb_orb2 => null(), &
128 work_orb_orb3 => null(), &
129 work_aux_orb => null(), &
130 work_aux_orb2 => null(), &
131 work_aux_orb3 => null(), &
132 work_aux_aux => null(), &
133 work_aux_aux2 => null(), &
134 work_aux_aux3 => null(), &
135 work_aux_aux4 => null(), &
136 work_aux_aux5 => null()
137
138 TYPE(cp_fm_type), DIMENSION(:), &
139 POINTER :: lambda => null(), &
140 lambda_inv => null(), &
141 lambda_inv_sqrt => null(), &
142 r => null(), &
143 r_purify => null(), &
144 work_orb_nmo => null(), &
145 work_nmo_nmo1 => null(), &
146 r_schur_r_t => null(), &
147 work_nmo_nmo2 => null(), &
148 work_aux_nmo => null(), &
149 work_aux_nmo2 => null(), &
150 h => null(), &
151 h_corr => null(), &
152 mo_derivs_tmp => null(), &
153 k => null(), &
154 m => null(), &
155 m_purify => null(), &
156 p_to_be_purified => null(), &
157 lambda_inv2 => null(), &
158 c_hat => null(), &
159 p_tilde => null(), &
160 ks_to_be_merged => null(), &
161 scf_work_aux_fit => null()
162 TYPE(eigvals_p_type), DIMENSION(:), &
163 POINTER :: eigvals_lambda => null(), &
164 eigvals_p_to_be_purified => null()
165 TYPE(section_vals_type), POINTER :: xc_section_primary => null(), &
166 xc_section_aux => null()
167 REAL(kind=dp) :: gsi(3) = 0.0_dp, &
168 lambda_merlot(2) = 0.0_dp, &
169 n_large_basis(3) = 0.0_dp
170 INTEGER :: nao_orb = 0, nao_aux_fit = 0, nmo(2) = 0
171 INTEGER :: purification_method = do_admm_purify_none
172 LOGICAL :: charge_constrain = .false., do_admmp = .false., &
173 do_admmq = .false., do_admms = .false.
174 INTEGER :: scaling_model = do_admm_exch_scaling_none, &
175 aux_exch_func = do_admm_aux_exch_func_none
176 LOGICAL :: aux_exch_func_param = .false.
177 REAL(kind=dp), DIMENSION(3) :: aux_x_param = 0.0_dp
178 LOGICAL :: block_dm = .false.
179 LOGICAL :: block_fit = .false.
180 INTEGER, DIMENSION(:, :), POINTER :: block_map => null()
181 TYPE(admm_gapw_r3d_rs_type), POINTER :: admm_gapw_env => null()
182 LOGICAL :: do_gapw = .false.
183 TYPE(admm_dm_type), POINTER :: admm_dm => null()
184
185 TYPE(mo_set_type), DIMENSION(:), &
186 POINTER :: mos_aux_fit => null()
187 TYPE(neighbor_list_set_p_type), &
188 DIMENSION(:), POINTER :: sab_aux_fit => null(), sab_aux_fit_asymm => null(), sab_aux_fit_vs_orb => null()
189 TYPE(dbcsr_p_type), DIMENSION(:), &
190 POINTER :: matrix_ks_aux_fit_im => null()
191 TYPE(kpoint_transitional_type) :: matrix_ks_aux_fit, &
192 matrix_ks_aux_fit_dft, &
193 matrix_ks_aux_fit_hfx, &
194 matrix_s_aux_fit, &
195 matrix_s_aux_fit_vs_orb
196 TYPE(qs_rho_type), POINTER :: rho_aux_fit => null(), rho_aux_fit_buffer => null()
197 TYPE(task_list_type), POINTER :: task_list_aux_fit => null()
198 TYPE(cp_fm_type), DIMENSION(:), &
199 POINTER :: mo_derivs_aux_fit => null()
200
201 END TYPE
202
203CONTAINS
204
205! **************************************************************************************************
206!> \brief creates ADMM environment, initializes the basic types
207!>
208!> \param admm_env The ADMM env
209!> \param admm_control ...
210!> \param mos the MO's of the orbital basis set
211!> \param para_env The parallel env
212!> \param natoms ...
213!> \param nao_aux_fit ...
214!> \param blacs_env_ext ...
215!> \par History
216!> 05.2008 created [Manuel Guidon]
217!> \author Manuel Guidon
218! **************************************************************************************************
219 SUBROUTINE admm_env_create(admm_env, admm_control, mos, para_env, natoms, nao_aux_fit, blacs_env_ext)
220
221 TYPE(admm_type), POINTER :: admm_env
222 TYPE(admm_control_type), POINTER :: admm_control
223 TYPE(mo_set_type), DIMENSION(:), INTENT(IN) :: mos
224 TYPE(mp_para_env_type), POINTER :: para_env
225 INTEGER, INTENT(IN) :: natoms, nao_aux_fit
226 TYPE(cp_blacs_env_type), OPTIONAL, POINTER :: blacs_env_ext
227
228 INTEGER :: i, iatom, iblock, ispin, j, jatom, &
229 nao_orb, nmo, nspins
230 TYPE(cp_blacs_env_type), POINTER :: blacs_env
231 TYPE(cp_fm_struct_type), POINTER :: fm_struct_aux_aux, fm_struct_aux_nmo, fm_struct_aux_orb, &
232 fm_struct_nmo_nmo, fm_struct_orb_nmo, fm_struct_orb_orb
233 TYPE(cp_fm_type), POINTER :: mo_coeff
234
235 CALL cite_reference(guidon2010)
236
237 ALLOCATE (admm_env)
238
239 nspins = SIZE(mos)
240 CALL get_mo_set(mos(1), mo_coeff=mo_coeff, nmo=nmo, nao=nao_orb)
241 blacs_env => mo_coeff%matrix_struct%context
242 IF (PRESENT(blacs_env_ext)) blacs_env => blacs_env_ext
243
244 admm_env%nmo = 0
245 admm_env%nao_aux_fit = nao_aux_fit
246 admm_env%nao_orb = nao_orb
247 CALL cp_fm_struct_create(fm_struct_aux_aux, &
248 context=blacs_env, &
249 nrow_global=nao_aux_fit, &
250 ncol_global=nao_aux_fit, &
251 para_env=para_env)
252 CALL cp_fm_struct_create(fm_struct_aux_orb, &
253 context=blacs_env, &
254 nrow_global=nao_aux_fit, &
255 ncol_global=nao_orb, &
256 para_env=para_env)
257 CALL cp_fm_struct_create(fm_struct_orb_orb, &
258 context=blacs_env, &
259 nrow_global=nao_orb, &
260 ncol_global=nao_orb, &
261 para_env=para_env)
262
263 NULLIFY (admm_env%S, admm_env%S_inv, admm_env%Q, admm_env%A, admm_env%B, &
264 admm_env%work_orb_orb, admm_env%work_orb_orb2, admm_env%work_orb_orb3, &
265 admm_env%work_aux_orb, admm_env%work_aux_orb2, admm_env%work_aux_orb3, &
266 admm_env%work_aux_aux, admm_env%work_aux_aux2, admm_env%work_aux_aux3, &
267 admm_env%work_aux_aux4, admm_env%work_aux_aux5)
268 ALLOCATE (admm_env%S, admm_env%S_inv, admm_env%Q, admm_env%A, admm_env%B, &
269 admm_env%work_orb_orb, admm_env%work_orb_orb2, admm_env%work_orb_orb3, &
270 admm_env%work_aux_orb, admm_env%work_aux_orb2, admm_env%work_aux_orb3, &
271 admm_env%work_aux_aux, admm_env%work_aux_aux2, admm_env%work_aux_aux3, &
272 admm_env%work_aux_aux4, admm_env%work_aux_aux5)
273 CALL cp_fm_create(admm_env%S, fm_struct_aux_aux, name="aux_fit_overlap")
274 CALL cp_fm_create(admm_env%S_inv, fm_struct_aux_aux, name="aux_fit_overlap_inv")
275 CALL cp_fm_create(admm_env%Q, fm_struct_aux_orb, name="mixed_overlap")
276 CALL cp_fm_create(admm_env%A, fm_struct_aux_orb, name="work_A")
277 CALL cp_fm_create(admm_env%B, fm_struct_orb_orb, name="work_B")
278 CALL cp_fm_create(admm_env%work_orb_orb, fm_struct_orb_orb, name="work_orb_orb")
279 CALL cp_fm_create(admm_env%work_orb_orb2, fm_struct_orb_orb, name="work_orb_orb")
280 CALL cp_fm_create(admm_env%work_orb_orb3, fm_struct_orb_orb, name="work_orb_orb3")
281 CALL cp_fm_create(admm_env%work_aux_orb, fm_struct_aux_orb, name="work_aux_orb")
282 CALL cp_fm_create(admm_env%work_aux_orb2, fm_struct_aux_orb, name="work_aux_orb2")
283 CALL cp_fm_create(admm_env%work_aux_orb3, fm_struct_aux_orb, name="work_aux_orb3")
284 CALL cp_fm_create(admm_env%work_aux_aux, fm_struct_aux_aux, name="work_aux_aux")
285 CALL cp_fm_create(admm_env%work_aux_aux2, fm_struct_aux_aux, name="work_aux_aux2")
286 CALL cp_fm_create(admm_env%work_aux_aux3, fm_struct_aux_aux, name="work_aux_aux3")
287 CALL cp_fm_create(admm_env%work_aux_aux4, fm_struct_aux_aux, name="work_aux_aux4")
288 CALL cp_fm_create(admm_env%work_aux_aux5, fm_struct_aux_aux, name="work_aux_aux5")
289
290 ALLOCATE (admm_env%lambda_inv(nspins))
291 ALLOCATE (admm_env%lambda(nspins))
292 ALLOCATE (admm_env%lambda_inv_sqrt(nspins))
293 ALLOCATE (admm_env%R(nspins))
294 ALLOCATE (admm_env%R_purify(nspins))
295 ALLOCATE (admm_env%work_orb_nmo(nspins))
296 ALLOCATE (admm_env%work_nmo_nmo1(nspins))
297 ALLOCATE (admm_env%R_schur_R_t(nspins))
298 ALLOCATE (admm_env%work_nmo_nmo2(nspins))
299 ALLOCATE (admm_env%eigvals_lambda(nspins))
300 ALLOCATE (admm_env%eigvals_P_to_be_purified(nspins))
301 ALLOCATE (admm_env%H(nspins))
302 ALLOCATE (admm_env%K(nspins))
303 ALLOCATE (admm_env%M(nspins))
304 ALLOCATE (admm_env%M_purify(nspins))
305 ALLOCATE (admm_env%P_to_be_purified(nspins))
306 ALLOCATE (admm_env%work_aux_nmo(nspins))
307 ALLOCATE (admm_env%work_aux_nmo2(nspins))
308 ALLOCATE (admm_env%mo_derivs_tmp(nspins))
309 ALLOCATE (admm_env%H_corr(nspins))
310 ALLOCATE (admm_env%ks_to_be_merged(nspins))
311 ALLOCATE (admm_env%lambda_inv2(nspins))
312 ALLOCATE (admm_env%C_hat(nspins))
313 ALLOCATE (admm_env%P_tilde(nspins))
314
315 DO ispin = 1, nspins
316 CALL get_mo_set(mos(ispin), mo_coeff=mo_coeff, nmo=nmo)
317 admm_env%nmo(ispin) = nmo
318 CALL cp_fm_struct_create(fm_struct_aux_nmo, &
319 context=blacs_env, &
320 nrow_global=nao_aux_fit, &
321 ncol_global=nmo, &
322 para_env=para_env)
323 CALL cp_fm_struct_create(fm_struct_orb_nmo, &
324 context=blacs_env, &
325 nrow_global=nao_orb, &
326 ncol_global=nmo, &
327 para_env=para_env)
328 CALL cp_fm_struct_create(fm_struct_nmo_nmo, &
329 context=blacs_env, &
330 nrow_global=nmo, &
331 ncol_global=nmo, &
332 para_env=para_env)
333
334 CALL cp_fm_create(admm_env%work_orb_nmo(ispin), fm_struct_orb_nmo, name="work_orb_nmo")
335 CALL cp_fm_create(admm_env%work_nmo_nmo1(ispin), fm_struct_nmo_nmo, name="work_nmo_nmo1")
336 CALL cp_fm_create(admm_env%R_schur_R_t(ispin), fm_struct_nmo_nmo, name="R_schur_R_t")
337 CALL cp_fm_create(admm_env%work_nmo_nmo2(ispin), fm_struct_nmo_nmo, name="work_nmo_nmo2")
338 CALL cp_fm_create(admm_env%lambda(ispin), fm_struct_nmo_nmo, name="lambda")
339 CALL cp_fm_create(admm_env%lambda_inv(ispin), fm_struct_nmo_nmo, name="lambda_inv")
340 CALL cp_fm_create(admm_env%lambda_inv_sqrt(ispin), fm_struct_nmo_nmo, name="lambda_inv_sqrt")
341 CALL cp_fm_create(admm_env%R(ispin), fm_struct_nmo_nmo, name="R")
342 CALL cp_fm_create(admm_env%R_purify(ispin), fm_struct_aux_aux, name="R_purify")
343 CALL cp_fm_create(admm_env%K(ispin), fm_struct_aux_aux, name="K")
344 CALL cp_fm_create(admm_env%H(ispin), fm_struct_aux_nmo, name="H")
345 CALL cp_fm_create(admm_env%H_corr(ispin), fm_struct_orb_orb, name="H_corr")
346 CALL cp_fm_create(admm_env%M(ispin), fm_struct_nmo_nmo, name="M")
347 CALL cp_fm_create(admm_env%M_purify(ispin), fm_struct_aux_aux, name="M aux")
348 CALL cp_fm_create(admm_env%P_to_be_purified(ispin), fm_struct_aux_aux, name="P_to_be_purified")
349 CALL cp_fm_create(admm_env%work_aux_nmo(ispin), fm_struct_aux_nmo, name="work_aux_nmo")
350 CALL cp_fm_create(admm_env%work_aux_nmo2(ispin), fm_struct_aux_nmo, name="work_aux_nmo2")
351 CALL cp_fm_create(admm_env%mo_derivs_tmp(ispin), fm_struct_orb_nmo, name="mo_derivs_tmp")
352 CALL cp_fm_create(admm_env%lambda_inv2(ispin), fm_struct_nmo_nmo, name="lambda_inv2")
353 CALL cp_fm_create(admm_env%C_hat(ispin), fm_struct_aux_nmo, name="C_hat")
354 CALL cp_fm_create(admm_env%P_tilde(ispin), fm_struct_aux_aux, name="P_tilde")
355 CALL cp_fm_create(admm_env%ks_to_be_merged(ispin), fm_struct_orb_orb, name="KS_to_be_merged ")
356
357 ALLOCATE (admm_env%eigvals_lambda(ispin)%eigvals)
358 ALLOCATE (admm_env%eigvals_P_to_be_purified(ispin)%eigvals)
359 ALLOCATE (admm_env%eigvals_lambda(ispin)%eigvals%data(nmo))
360 ALLOCATE (admm_env%eigvals_P_to_be_purified(ispin)%eigvals%data(nao_aux_fit))
361 admm_env%eigvals_lambda(ispin)%eigvals%data = 0.0_dp
362 admm_env%eigvals_P_to_be_purified(ispin)%eigvals%data = 0.0_dp
363 CALL cp_fm_struct_release(fm_struct_aux_nmo)
364 CALL cp_fm_struct_release(fm_struct_orb_nmo)
365 CALL cp_fm_struct_release(fm_struct_nmo_nmo)
366 END DO
367
368 CALL cp_fm_struct_release(fm_struct_aux_aux)
369 CALL cp_fm_struct_release(fm_struct_aux_orb)
370 CALL cp_fm_struct_release(fm_struct_orb_orb)
371
372 ! Copy settings from admm_control
373 cpassert(ASSOCIATED(admm_control))
374 admm_env%purification_method = admm_control%purification_method
375 admm_env%scaling_model = admm_control%scaling_model
376 admm_env%aux_exch_func = admm_control%aux_exch_func
377 admm_env%charge_constrain = (admm_control%method == do_admm_charge_constrained_projection)
378 admm_env%block_dm = ((admm_control%method == do_admm_blocking_purify_full) .OR. &
379 (admm_control%method == do_admm_blocked_projection))
380 admm_env%block_fit = admm_control%method == do_admm_blocked_projection
381 admm_env%aux_exch_func_param = admm_control%aux_exch_func_param
382 admm_env%aux_x_param(:) = admm_control%aux_x_param(:)
383
384 !ADMMP, ADMMQ, ADMMS
385 IF ((.NOT. admm_env%charge_constrain) .AND. (admm_env%scaling_model == do_admm_exch_scaling_merlot)) &
386 admm_env%do_admmp = .true.
387 IF (admm_env%charge_constrain .AND. (admm_env%scaling_model == do_admm_exch_scaling_none)) &
388 admm_env%do_admmq = .true.
389 IF (admm_env%charge_constrain .AND. (admm_env%scaling_model == do_admm_exch_scaling_merlot)) &
390 admm_env%do_admms = .true.
391
392 IF ((admm_control%method == do_admm_blocking_purify_full) .OR. &
393 (admm_control%method == do_admm_blocked_projection)) THEN
394 ! Create block map
395 ALLOCATE (admm_env%block_map(natoms, natoms))
396 admm_env%block_map(:, :) = 0
397 DO iblock = 1, SIZE(admm_control%blocks)
398 DO i = 1, SIZE(admm_control%blocks(iblock)%list)
399 iatom = admm_control%blocks(iblock)%list(i)
400 DO j = 1, SIZE(admm_control%blocks(iblock)%list)
401 jatom = admm_control%blocks(iblock)%list(j)
402 admm_env%block_map(iatom, jatom) = 1
403 END DO
404 END DO
405 END DO
406 END IF
407
408 NULLIFY (admm_env%admm_gapw_env)
409 admm_env%do_gapw = .false.
410
411 NULLIFY (admm_env%mos_aux_fit, admm_env%sab_aux_fit, admm_env%sab_aux_fit_asymm, admm_env%sab_aux_fit_vs_orb)
412 NULLIFY (admm_env%matrix_ks_aux_fit_im)
413 NULLIFY (admm_env%rho_aux_fit, admm_env%rho_aux_fit_buffer, admm_env%task_list_aux_fit, admm_env%mo_derivs_aux_fit)
414
415 END SUBROUTINE admm_env_create
416
417! **************************************************************************************************
418!> \brief releases the ADMM environment, cleans up all types
419!>
420!> \param admm_env The ADMM env
421!> \par History
422!> 05.2008 created [Manuel Guidon]
423!> \author Manuel Guidon
424! **************************************************************************************************
425 SUBROUTINE admm_env_release(admm_env)
426
427 TYPE(admm_type), POINTER :: admm_env
428
429 INTEGER :: ispin
430
431 cpassert(ASSOCIATED(admm_env))
432
433 CALL cp_fm_release(admm_env%S)
434 CALL cp_fm_release(admm_env%S_inv)
435 CALL cp_fm_release(admm_env%Q)
436 CALL cp_fm_release(admm_env%A)
437 CALL cp_fm_release(admm_env%B)
438 CALL cp_fm_release(admm_env%work_orb_orb)
439 CALL cp_fm_release(admm_env%work_orb_orb2)
440 CALL cp_fm_release(admm_env%work_orb_orb3)
441 CALL cp_fm_release(admm_env%work_aux_aux)
442 CALL cp_fm_release(admm_env%work_aux_aux2)
443 CALL cp_fm_release(admm_env%work_aux_aux3)
444 CALL cp_fm_release(admm_env%work_aux_aux4)
445 CALL cp_fm_release(admm_env%work_aux_aux5)
446 CALL cp_fm_release(admm_env%work_aux_orb)
447 CALL cp_fm_release(admm_env%work_aux_orb2)
448 CALL cp_fm_release(admm_env%work_aux_orb3)
449 DEALLOCATE (admm_env%S, admm_env%S_inv, admm_env%Q, admm_env%A, admm_env%B, &
450 admm_env%work_orb_orb, admm_env%work_orb_orb2, admm_env%work_orb_orb3, &
451 admm_env%work_aux_orb, admm_env%work_aux_orb2, admm_env%work_aux_orb3, &
452 admm_env%work_aux_aux, admm_env%work_aux_aux2, admm_env%work_aux_aux3, &
453 admm_env%work_aux_aux4, admm_env%work_aux_aux5)
454 CALL cp_fm_release(admm_env%lambda)
455 CALL cp_fm_release(admm_env%lambda_inv)
456 CALL cp_fm_release(admm_env%lambda_inv_sqrt)
457 CALL cp_fm_release(admm_env%lambda_inv2)
458 CALL cp_fm_release(admm_env%C_hat)
459 CALL cp_fm_release(admm_env%P_tilde)
460 CALL cp_fm_release(admm_env%R)
461 CALL cp_fm_release(admm_env%R_purify)
462 CALL cp_fm_release(admm_env%H)
463 CALL cp_fm_release(admm_env%H_corr)
464 CALL cp_fm_release(admm_env%K)
465 CALL cp_fm_release(admm_env%M)
466 CALL cp_fm_release(admm_env%M_purify)
467 CALL cp_fm_release(admm_env%P_to_be_purified)
468 CALL cp_fm_release(admm_env%work_orb_nmo)
469 CALL cp_fm_release(admm_env%work_nmo_nmo1)
470 CALL cp_fm_release(admm_env%R_schur_R_t)
471 CALL cp_fm_release(admm_env%work_nmo_nmo2)
472 CALL cp_fm_release(admm_env%work_aux_nmo)
473 CALL cp_fm_release(admm_env%work_aux_nmo2)
474 CALL cp_fm_release(admm_env%mo_derivs_tmp)
475 CALL cp_fm_release(admm_env%ks_to_be_merged)
476 CALL cp_fm_release(admm_env%lambda_inv2)
477 DO ispin = 1, SIZE(admm_env%eigvals_lambda)
478 DEALLOCATE (admm_env%eigvals_lambda(ispin)%eigvals%data)
479 DEALLOCATE (admm_env%eigvals_P_to_be_purified(ispin)%eigvals%data)
480 DEALLOCATE (admm_env%eigvals_lambda(ispin)%eigvals)
481 DEALLOCATE (admm_env%eigvals_P_to_be_purified(ispin)%eigvals)
482 END DO
483 DEALLOCATE (admm_env%eigvals_lambda)
484 DEALLOCATE (admm_env%eigvals_P_to_be_purified)
485
486 IF (ASSOCIATED(admm_env%block_map)) &
487 DEALLOCATE (admm_env%block_map)
488
489 IF (ASSOCIATED(admm_env%xc_section_primary)) &
490 CALL section_vals_release(admm_env%xc_section_primary)
491 IF (ASSOCIATED(admm_env%xc_section_aux)) &
492 CALL section_vals_release(admm_env%xc_section_aux)
493
494 IF (ASSOCIATED(admm_env%admm_gapw_env)) CALL admm_gapw_env_release(admm_env%admm_gapw_env)
495 IF (ASSOCIATED(admm_env%admm_dm)) CALL admm_dm_release(admm_env%admm_dm)
496
497 IF (ASSOCIATED(admm_env%mos_aux_fit)) THEN
498 DO ispin = 1, SIZE(admm_env%mos_aux_fit)
499 CALL deallocate_mo_set(admm_env%mos_aux_fit(ispin))
500 END DO
501 DEALLOCATE (admm_env%mos_aux_fit)
502 END IF
503 CALL cp_fm_release(admm_env%mo_derivs_aux_fit)
504
505 IF (ASSOCIATED(admm_env%scf_work_aux_fit)) THEN
506 CALL cp_fm_release(admm_env%scf_work_aux_fit)
507 END IF
508
509 IF (ASSOCIATED(admm_env%sab_aux_fit)) CALL release_neighbor_list_sets(admm_env%sab_aux_fit)
510 IF (ASSOCIATED(admm_env%sab_aux_fit_vs_orb)) CALL release_neighbor_list_sets(admm_env%sab_aux_fit_vs_orb)
511 IF (ASSOCIATED(admm_env%sab_aux_fit_asymm)) CALL release_neighbor_list_sets(admm_env%sab_aux_fit_asymm)
512
513 CALL kpoint_transitional_release(admm_env%matrix_ks_aux_fit)
514 CALL kpoint_transitional_release(admm_env%matrix_ks_aux_fit_dft)
515 CALL kpoint_transitional_release(admm_env%matrix_ks_aux_fit_hfx)
516 CALL kpoint_transitional_release(admm_env%matrix_s_aux_fit)
517 CALL kpoint_transitional_release(admm_env%matrix_s_aux_fit_vs_orb)
518
519 IF (ASSOCIATED(admm_env%matrix_ks_aux_fit_im)) CALL dbcsr_deallocate_matrix_set(admm_env%matrix_ks_aux_fit_im)
520
521 IF (ASSOCIATED(admm_env%rho_aux_fit)) THEN
522 CALL qs_rho_release(admm_env%rho_aux_fit)
523 DEALLOCATE (admm_env%rho_aux_fit)
524 END IF
525 IF (ASSOCIATED(admm_env%rho_aux_fit_buffer)) THEN
526 CALL qs_rho_release(admm_env%rho_aux_fit_buffer)
527 DEALLOCATE (admm_env%rho_aux_fit_buffer)
528 END IF
529
530 IF (ASSOCIATED(admm_env%task_list_aux_fit)) CALL deallocate_task_list(admm_env%task_list_aux_fit)
531
532 DEALLOCATE (admm_env)
533
534 END SUBROUTINE admm_env_release
535
536! **************************************************************************************************
537!> \brief Release the ADMM GAPW stuff
538!> \param admm_gapw_env ...
539! **************************************************************************************************
540 SUBROUTINE admm_gapw_env_release(admm_gapw_env)
541
542 TYPE(admm_gapw_r3d_rs_type), POINTER :: admm_gapw_env
543
544 IF (ASSOCIATED(admm_gapw_env%admm_kind_set)) THEN
545 CALL deallocate_qs_kind_set(admm_gapw_env%admm_kind_set)
546 END IF
547
548 IF (ASSOCIATED(admm_gapw_env%local_rho_set)) THEN
549 CALL local_rho_set_release(admm_gapw_env%local_rho_set)
550 END IF
551
552 IF (ASSOCIATED(admm_gapw_env%task_list)) THEN
553 CALL deallocate_task_list(admm_gapw_env%task_list)
554 END IF
555
556 IF (ASSOCIATED(admm_gapw_env%oce)) THEN
557 CALL deallocate_oce_set(admm_gapw_env%oce)
558 END IF
559
560 DEALLOCATE (admm_gapw_env)
561
562 END SUBROUTINE admm_gapw_env_release
563
564! **************************************************************************************************
565!> \brief Get routine for the ADMM env
566!> \param admm_env ...
567!> \param mo_derivs_aux_fit ...
568!> \param mos_aux_fit ...
569!> \param sab_aux_fit ...
570!> \param sab_aux_fit_asymm ...
571!> \param sab_aux_fit_vs_orb ...
572!> \param matrix_s_aux_fit ...
573!> \param matrix_s_aux_fit_kp ...
574!> \param matrix_s_aux_fit_vs_orb ...
575!> \param matrix_s_aux_fit_vs_orb_kp ...
576!> \param task_list_aux_fit ...
577!> \param matrix_ks_aux_fit ...
578!> \param matrix_ks_aux_fit_kp ...
579!> \param matrix_ks_aux_fit_im ...
580!> \param matrix_ks_aux_fit_dft ...
581!> \param matrix_ks_aux_fit_hfx ...
582!> \param matrix_ks_aux_fit_dft_kp ...
583!> \param matrix_ks_aux_fit_hfx_kp ...
584!> \param rho_aux_fit ...
585!> \param rho_aux_fit_buffer ...
586!> \param admm_dm ...
587! **************************************************************************************************
588 SUBROUTINE get_admm_env(admm_env, mo_derivs_aux_fit, mos_aux_fit, sab_aux_fit, sab_aux_fit_asymm, &
589 sab_aux_fit_vs_orb, matrix_s_aux_fit, matrix_s_aux_fit_kp, matrix_s_aux_fit_vs_orb, matrix_s_aux_fit_vs_orb_kp, &
590 task_list_aux_fit, matrix_ks_aux_fit, matrix_ks_aux_fit_kp, matrix_ks_aux_fit_im, &
591 matrix_ks_aux_fit_dft, matrix_ks_aux_fit_hfx, matrix_ks_aux_fit_dft_kp, matrix_ks_aux_fit_hfx_kp, rho_aux_fit, &
592 rho_aux_fit_buffer, admm_dm)
593
594 TYPE(admm_type), INTENT(IN), POINTER :: admm_env
595 TYPE(cp_fm_type), DIMENSION(:), OPTIONAL, POINTER :: mo_derivs_aux_fit
596 TYPE(mo_set_type), DIMENSION(:), OPTIONAL, POINTER :: mos_aux_fit
597 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
598 OPTIONAL, POINTER :: sab_aux_fit, sab_aux_fit_asymm, &
599 sab_aux_fit_vs_orb
600 TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
601 POINTER :: matrix_s_aux_fit
602 TYPE(dbcsr_p_type), DIMENSION(:, :), OPTIONAL, &
603 POINTER :: matrix_s_aux_fit_kp
604 TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
605 POINTER :: matrix_s_aux_fit_vs_orb
606 TYPE(dbcsr_p_type), DIMENSION(:, :), OPTIONAL, &
607 POINTER :: matrix_s_aux_fit_vs_orb_kp
608 TYPE(task_list_type), OPTIONAL, POINTER :: task_list_aux_fit
609 TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
610 POINTER :: matrix_ks_aux_fit
611 TYPE(dbcsr_p_type), DIMENSION(:, :), OPTIONAL, &
612 POINTER :: matrix_ks_aux_fit_kp
613 TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
614 POINTER :: matrix_ks_aux_fit_im, &
615 matrix_ks_aux_fit_dft, &
616 matrix_ks_aux_fit_hfx
617 TYPE(dbcsr_p_type), DIMENSION(:, :), OPTIONAL, &
618 POINTER :: matrix_ks_aux_fit_dft_kp, &
619 matrix_ks_aux_fit_hfx_kp
620 TYPE(qs_rho_type), OPTIONAL, POINTER :: rho_aux_fit, rho_aux_fit_buffer
621 TYPE(admm_dm_type), OPTIONAL, POINTER :: admm_dm
622
623 cpassert(ASSOCIATED(admm_env))
624
625 IF (PRESENT(mo_derivs_aux_fit)) mo_derivs_aux_fit => admm_env%mo_derivs_aux_fit
626 IF (PRESENT(mos_aux_fit)) mos_aux_fit => admm_env%mos_aux_fit
627 IF (PRESENT(sab_aux_fit)) sab_aux_fit => admm_env%sab_aux_fit
628 IF (PRESENT(sab_aux_fit_asymm)) sab_aux_fit_asymm => admm_env%sab_aux_fit_asymm
629 IF (PRESENT(sab_aux_fit_vs_orb)) sab_aux_fit_vs_orb => admm_env%sab_aux_fit_vs_orb
630 IF (PRESENT(task_list_aux_fit)) task_list_aux_fit => admm_env%task_list_aux_fit
631 IF (PRESENT(matrix_ks_aux_fit_im)) matrix_ks_aux_fit_im => admm_env%matrix_ks_aux_fit_im
632 IF (PRESENT(rho_aux_fit)) rho_aux_fit => admm_env%rho_aux_fit
633 IF (PRESENT(rho_aux_fit_buffer)) rho_aux_fit_buffer => admm_env%rho_aux_fit_buffer
634 IF (PRESENT(admm_dm)) admm_dm => admm_env%admm_dm
635
636 IF (PRESENT(matrix_ks_aux_fit)) matrix_ks_aux_fit => get_1d_pointer(admm_env%matrix_ks_aux_fit)
637 IF (PRESENT(matrix_ks_aux_fit_kp)) matrix_ks_aux_fit_kp => get_2d_pointer(admm_env%matrix_ks_aux_fit)
638 IF (PRESENT(matrix_ks_aux_fit_dft)) matrix_ks_aux_fit_dft => get_1d_pointer(admm_env%matrix_ks_aux_fit_dft)
639 IF (PRESENT(matrix_ks_aux_fit_dft_kp)) matrix_ks_aux_fit_dft_kp => get_2d_pointer(admm_env%matrix_ks_aux_fit_dft)
640 IF (PRESENT(matrix_ks_aux_fit_hfx)) matrix_ks_aux_fit_hfx => get_1d_pointer(admm_env%matrix_ks_aux_fit_hfx)
641 IF (PRESENT(matrix_ks_aux_fit_hfx_kp)) matrix_ks_aux_fit_hfx_kp => get_2d_pointer(admm_env%matrix_ks_aux_fit_hfx)
642 IF (PRESENT(matrix_s_aux_fit)) matrix_s_aux_fit => get_1d_pointer(admm_env%matrix_s_aux_fit)
643 IF (PRESENT(matrix_s_aux_fit_kp)) matrix_s_aux_fit_kp => get_2d_pointer(admm_env%matrix_s_aux_fit)
644 IF (PRESENT(matrix_s_aux_fit_vs_orb)) matrix_s_aux_fit_vs_orb => get_1d_pointer(admm_env%matrix_s_aux_fit_vs_orb)
645 IF (PRESENT(matrix_s_aux_fit_vs_orb_kp)) matrix_s_aux_fit_vs_orb_kp => get_2d_pointer(admm_env%matrix_s_aux_fit_vs_orb)
646 END SUBROUTINE get_admm_env
647
648! **************************************************************************************************
649!> \brief Set routine for the ADMM env
650!> \param admm_env ...
651!> \param mo_derivs_aux_fit ...
652!> \param mos_aux_fit ...
653!> \param sab_aux_fit ...
654!> \param sab_aux_fit_asymm ...
655!> \param sab_aux_fit_vs_orb ...
656!> \param matrix_s_aux_fit ...
657!> \param matrix_s_aux_fit_kp ...
658!> \param matrix_s_aux_fit_vs_orb ...
659!> \param matrix_s_aux_fit_vs_orb_kp ...
660!> \param task_list_aux_fit ...
661!> \param matrix_ks_aux_fit ...
662!> \param matrix_ks_aux_fit_kp ...
663!> \param matrix_ks_aux_fit_im ...
664!> \param matrix_ks_aux_fit_dft ...
665!> \param matrix_ks_aux_fit_hfx ...
666!> \param matrix_ks_aux_fit_dft_kp ...
667!> \param matrix_ks_aux_fit_hfx_kp ...
668!> \param rho_aux_fit ...
669!> \param rho_aux_fit_buffer ...
670!> \param admm_dm ...
671! **************************************************************************************************
672 SUBROUTINE set_admm_env(admm_env, mo_derivs_aux_fit, mos_aux_fit, sab_aux_fit, sab_aux_fit_asymm, &
673 sab_aux_fit_vs_orb, matrix_s_aux_fit, matrix_s_aux_fit_kp, matrix_s_aux_fit_vs_orb, matrix_s_aux_fit_vs_orb_kp, &
674 task_list_aux_fit, matrix_ks_aux_fit, matrix_ks_aux_fit_kp, matrix_ks_aux_fit_im, &
675 matrix_ks_aux_fit_dft, matrix_ks_aux_fit_hfx, matrix_ks_aux_fit_dft_kp, matrix_ks_aux_fit_hfx_kp, rho_aux_fit, &
676 rho_aux_fit_buffer, admm_dm)
677
678 TYPE(admm_type), INTENT(INOUT), POINTER :: admm_env
679 TYPE(cp_fm_type), DIMENSION(:), OPTIONAL, POINTER :: mo_derivs_aux_fit
680 TYPE(mo_set_type), DIMENSION(:), OPTIONAL, POINTER :: mos_aux_fit
681 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
682 OPTIONAL, POINTER :: sab_aux_fit, sab_aux_fit_asymm, &
683 sab_aux_fit_vs_orb
684 TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
685 POINTER :: matrix_s_aux_fit
686 TYPE(dbcsr_p_type), DIMENSION(:, :), OPTIONAL, &
687 POINTER :: matrix_s_aux_fit_kp
688 TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
689 POINTER :: matrix_s_aux_fit_vs_orb
690 TYPE(dbcsr_p_type), DIMENSION(:, :), OPTIONAL, &
691 POINTER :: matrix_s_aux_fit_vs_orb_kp
692 TYPE(task_list_type), OPTIONAL, POINTER :: task_list_aux_fit
693 TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
694 POINTER :: matrix_ks_aux_fit
695 TYPE(dbcsr_p_type), DIMENSION(:, :), OPTIONAL, &
696 POINTER :: matrix_ks_aux_fit_kp
697 TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
698 POINTER :: matrix_ks_aux_fit_im, &
699 matrix_ks_aux_fit_dft, &
700 matrix_ks_aux_fit_hfx
701 TYPE(dbcsr_p_type), DIMENSION(:, :), OPTIONAL, &
702 POINTER :: matrix_ks_aux_fit_dft_kp, &
703 matrix_ks_aux_fit_hfx_kp
704 TYPE(qs_rho_type), OPTIONAL, POINTER :: rho_aux_fit, rho_aux_fit_buffer
705 TYPE(admm_dm_type), OPTIONAL, POINTER :: admm_dm
706
707 cpassert(ASSOCIATED(admm_env))
708
709 IF (PRESENT(mo_derivs_aux_fit)) admm_env%mo_derivs_aux_fit => mo_derivs_aux_fit
710 IF (PRESENT(mos_aux_fit)) admm_env%mos_aux_fit => mos_aux_fit
711 IF (PRESENT(sab_aux_fit)) admm_env%sab_aux_fit => sab_aux_fit
712 IF (PRESENT(sab_aux_fit_asymm)) admm_env%sab_aux_fit_asymm => sab_aux_fit_asymm
713 IF (PRESENT(sab_aux_fit_vs_orb)) admm_env%sab_aux_fit_vs_orb => sab_aux_fit_vs_orb
714 IF (PRESENT(task_list_aux_fit)) admm_env%task_list_aux_fit => task_list_aux_fit
715 IF (PRESENT(matrix_ks_aux_fit_im)) admm_env%matrix_ks_aux_fit_im => matrix_ks_aux_fit_im
716 IF (PRESENT(rho_aux_fit)) admm_env%rho_aux_fit => rho_aux_fit
717 IF (PRESENT(rho_aux_fit_buffer)) admm_env%rho_aux_fit_buffer => rho_aux_fit_buffer
718 IF (PRESENT(admm_dm)) admm_env%admm_dm => admm_dm
719
720 IF (PRESENT(matrix_ks_aux_fit)) CALL set_1d_pointer(admm_env%matrix_ks_aux_fit, matrix_ks_aux_fit)
721 IF (PRESENT(matrix_ks_aux_fit_kp)) CALL set_2d_pointer(admm_env%matrix_ks_aux_fit, matrix_ks_aux_fit_kp)
722 IF (PRESENT(matrix_ks_aux_fit_dft)) CALL set_1d_pointer(admm_env%matrix_ks_aux_fit_dft, matrix_ks_aux_fit_dft)
723 IF (PRESENT(matrix_ks_aux_fit_dft_kp)) CALL set_2d_pointer(admm_env%matrix_ks_aux_fit_dft, matrix_ks_aux_fit_dft_kp)
724 IF (PRESENT(matrix_ks_aux_fit_hfx)) CALL set_1d_pointer(admm_env%matrix_ks_aux_fit_hfx, matrix_ks_aux_fit)
725 IF (PRESENT(matrix_ks_aux_fit_hfx_kp)) CALL set_2d_pointer(admm_env%matrix_ks_aux_fit_hfx, matrix_ks_aux_fit_hfx_kp)
726 IF (PRESENT(matrix_s_aux_fit)) CALL set_1d_pointer(admm_env%matrix_s_aux_fit, matrix_s_aux_fit)
727 IF (PRESENT(matrix_s_aux_fit_kp)) CALL set_2d_pointer(admm_env%matrix_s_aux_fit, matrix_s_aux_fit_kp)
728 IF (PRESENT(matrix_s_aux_fit_vs_orb)) CALL set_1d_pointer(admm_env%matrix_s_aux_fit_vs_orb, matrix_s_aux_fit_vs_orb)
729 IF (PRESENT(matrix_s_aux_fit_vs_orb_kp)) CALL set_2d_pointer(admm_env%matrix_s_aux_fit_vs_orb, matrix_s_aux_fit_vs_orb_kp)
730
731 END SUBROUTINE set_admm_env
732
733END MODULE admm_types
734
cp_dbcsr_operations::dbcsr_deallocate_matrix_set
Definition cp_dbcsr_operations.F:89
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:90
admm_dm_types
Types and set/get functions for auxiliary density matrix methods.
Definition admm_dm_types.F:14
admm_dm_types::admm_dm_release
subroutine, public admm_dm_release(admm_dm)
Release a admm_dm type.
Definition admm_dm_types.F:99
admm_types
Types and set/get functions for auxiliary density matrix methods.
Definition admm_types.F:15
admm_types::get_admm_env
subroutine, public get_admm_env(admm_env, mo_derivs_aux_fit, mos_aux_fit, sab_aux_fit, sab_aux_fit_asymm, sab_aux_fit_vs_orb, matrix_s_aux_fit, matrix_s_aux_fit_kp, matrix_s_aux_fit_vs_orb, matrix_s_aux_fit_vs_orb_kp, task_list_aux_fit, matrix_ks_aux_fit, matrix_ks_aux_fit_kp, matrix_ks_aux_fit_im, matrix_ks_aux_fit_dft, matrix_ks_aux_fit_hfx, matrix_ks_aux_fit_dft_kp, matrix_ks_aux_fit_hfx_kp, rho_aux_fit, rho_aux_fit_buffer, admm_dm)
Get routine for the ADMM env.
Definition admm_types.F:593
admm_types::set_admm_env
subroutine, public set_admm_env(admm_env, mo_derivs_aux_fit, mos_aux_fit, sab_aux_fit, sab_aux_fit_asymm, sab_aux_fit_vs_orb, matrix_s_aux_fit, matrix_s_aux_fit_kp, matrix_s_aux_fit_vs_orb, matrix_s_aux_fit_vs_orb_kp, task_list_aux_fit, matrix_ks_aux_fit, matrix_ks_aux_fit_kp, matrix_ks_aux_fit_im, matrix_ks_aux_fit_dft, matrix_ks_aux_fit_hfx, matrix_ks_aux_fit_dft_kp, matrix_ks_aux_fit_hfx_kp, rho_aux_fit, rho_aux_fit_buffer, admm_dm)
Set routine for the ADMM env.
Definition admm_types.F:677
admm_types::admm_env_release
subroutine, public admm_env_release(admm_env)
releases the ADMM environment, cleans up all types
Definition admm_types.F:426
admm_types::admm_env_create
subroutine, public admm_env_create(admm_env, admm_control, mos, para_env, natoms, nao_aux_fit, blacs_env_ext)
creates ADMM environment, initializes the basic types
Definition admm_types.F:220
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:28
bibliography::guidon2010
integer, save, public guidon2010
Definition bibliography.F:43
cp_blacs_env
methods related to the blacs parallel environment
Definition cp_blacs_env.F:15
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition cp_control_types.F:12
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_fm_struct
represent the structure of a full matrix
Definition cp_fm_struct.F:14
cp_fm_struct::cp_fm_struct_create
subroutine, public cp_fm_struct_create(fmstruct, para_env, context, nrow_global, ncol_global, nrow_block, ncol_block, descriptor, first_p_pos, local_leading_dimension, template_fmstruct, square_blocks, force_block)
allocates and initializes a full matrix structure
Definition cp_fm_struct.F:125
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition cp_fm_struct.F:320
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp)
creates a new full matrix with the given structure
Definition cp_fm_types.F:167
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::do_admm_purify_none
integer, parameter, public do_admm_purify_none
Definition input_constants.F:848
input_constants::do_admm_blocking_purify_full
integer, parameter, public do_admm_blocking_purify_full
Definition input_constants.F:857
input_constants::do_admm_blocked_projection
integer, parameter, public do_admm_blocked_projection
Definition input_constants.F:857
input_constants::do_admm_aux_exch_func_none
integer, parameter, public do_admm_aux_exch_func_none
Definition input_constants.F:863
input_constants::do_admm_charge_constrained_projection
integer, parameter, public do_admm_charge_constrained_projection
Definition input_constants.F:857
input_constants::do_admm_exch_scaling_none
integer, parameter, public do_admm_exch_scaling_none
Definition input_constants.F:875
input_constants::do_admm_exch_scaling_merlot
integer, parameter, public do_admm_exch_scaling_merlot
Definition input_constants.F:875
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_release
recursive subroutine, public section_vals_release(section_vals)
releases the given object
Definition input_section_types.F:646
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kpoint_transitional
Datatype to translate between k-points (2d) and gamma-point (1d) code.
Definition kpoint_transitional.F:19
kpoint_transitional::get_1d_pointer
type(dbcsr_p_type) function, dimension(:), pointer, public get_1d_pointer(this)
Smart getter, raises an error when called during a k-point calculation.
Definition kpoint_transitional.F:46
kpoint_transitional::get_2d_pointer
type(dbcsr_p_type) function, dimension(:, :), pointer, public get_2d_pointer(this)
Simple getter, needed because of PRIVATE.
Definition kpoint_transitional.F:64
kpoint_transitional::kpoint_transitional_release
subroutine, public kpoint_transitional_release(this)
Release the matrix set, using the right pointer.
Definition kpoint_transitional.F:119
kpoint_transitional::set_1d_pointer
subroutine, public set_1d_pointer(this, ptr_1d)
Assigns a 1D pointer.
Definition kpoint_transitional.F:77
kpoint_transitional::set_2d_pointer
subroutine, public set_2d_pointer(this, ptr_2d)
Assigns a 2D pointer.
Definition kpoint_transitional.F:100
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
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_local_rho_types
Definition qs_local_rho_types.F:8
qs_local_rho_types::local_rho_set_release
subroutine, public local_rho_set_release(local_rho_set)
...
Definition qs_local_rho_types.F:213
qs_mo_types
Definition and initialisation of the mo data type.
Definition qs_mo_types.F:22
qs_mo_types::deallocate_mo_set
subroutine, public deallocate_mo_set(mo_set)
Deallocate a wavefunction data structure.
Definition qs_mo_types.F:352
qs_mo_types::get_mo_set
subroutine, public get_mo_set(mo_set, maxocc, homo, lfomo, nao, nelectron, n_el_f, nmo, eigenvalues, occupation_numbers, mo_coeff, mo_coeff_b, uniform_occupation, kts, mu, flexible_electron_count)
Get the components of a MO set data structure.
Definition qs_mo_types.F:397
qs_neighbor_list_types
Define the neighbor list data types and the corresponding functionality.
Definition qs_neighbor_list_types.F:17
qs_neighbor_list_types::release_neighbor_list_sets
subroutine, public release_neighbor_list_sets(nlists)
releases an array of neighbor_list_sets
Definition qs_neighbor_list_types.F:1097
qs_oce_types
Definition qs_oce_types.F:8
qs_oce_types::deallocate_oce_set
subroutine, public deallocate_oce_set(oce_set)
Deallocate the matrix set of oce coefficients.
Definition qs_oce_types.F:98
qs_rho_types
superstucture that hold various representations of the density and keeps track of which ones are vali...
Definition qs_rho_types.F:18
qs_rho_types::qs_rho_release
subroutine, public qs_rho_release(rho_struct)
releases a rho_struct by decreasing the reference count by one and deallocating if it reaches 0 (to b...
Definition qs_rho_types.F:113
task_list_types
types for task lists
Definition task_list_types.F:14
task_list_types::deallocate_task_list
subroutine, public deallocate_task_list(task_list)
deallocates the components and the object itself
Definition task_list_types.F:145
admm_dm_types::admm_dm_type
Definition admm_dm_types.F:41
admm_types::admm_gapw_r3d_rs_type
A subtype of the admm_env that contains the extra data needed for an ADMM GAPW calculation.
Definition admm_types.F:85
admm_types::admm_type
stores some data used in wavefunction fitting
Definition admm_types.F:120
cp_blacs_env::cp_blacs_env_type
represent a blacs multidimensional parallel environment (for the mpi corrispective see cp_paratypes/m...
Definition cp_blacs_env.F:53
cp_control_types::admm_control_type
Definition cp_control_types.F:287
cp_fm_struct::cp_fm_struct_type
keeps the information about the structure of a full matrix
Definition cp_fm_struct.F:82
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:116
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:126
kpoint_transitional::kpoint_transitional_type
Definition kpoint_transitional.F:30
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:171
qs_local_rho_types::local_rho_type
Definition qs_local_rho_types.F:43
qs_mo_types::mo_set_type
Definition qs_mo_types.F:46
qs_neighbor_list_types::neighbor_list_set_p_type
Definition qs_neighbor_list_types.F:67
qs_oce_types::oce_matrix_type
Definition qs_oce_types.F:37
qs_rho_types::qs_rho_type
keeps the density in various representations, keeping track of which ones are valid.
Definition qs_rho_types.F:62
task_list_types::task_list_type
Definition task_list_types.F:58