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qs_p_env_methods.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 Utility functions for the perturbation calculations.
10!> \note
11!> - routines are programmed with spins in mind
12!> but are as of now not tested with them
13!> \par History
14!> 22-08-2002, TCH, started development
15! **************************************************************************************************
16MODULE qs_p_env_methods
17 USE admm_methods, ONLY: admm_aux_response_density
18 USE admm_types, ONLY: admm_gapw_r3d_rs_type,&
19 admm_type,&
20 get_admm_env
21 USE atomic_kind_types, ONLY: atomic_kind_type
22 USE cp_blacs_env, ONLY: cp_blacs_env_type
23 USE cp_control_types, ONLY: dft_control_type
24 USE cp_dbcsr_operations, ONLY: copy_fm_to_dbcsr,&
25 cp_dbcsr_plus_fm_fm_t,&
26 cp_dbcsr_sm_fm_multiply,&
27 dbcsr_allocate_matrix_set
28 USE cp_fm_basic_linalg, ONLY: cp_fm_symm,&
29 cp_fm_triangular_multiply
30 USE cp_fm_cholesky, ONLY: cp_fm_cholesky_decompose
31 USE cp_fm_pool_types, ONLY: cp_fm_pool_p_type,&
32 cp_fm_pool_type,&
33 fm_pool_create_fm,&
34 fm_pool_get_el_struct,&
35 fm_pool_give_back_fm,&
36 fm_pools_create_fm_vect
37 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
38 cp_fm_struct_get,&
39 cp_fm_struct_release,&
40 cp_fm_struct_type
41 USE cp_fm_types, ONLY: cp_fm_create,&
42 cp_fm_get_info,&
43 cp_fm_release,&
44 cp_fm_set_all,&
45 cp_fm_to_fm,&
46 cp_fm_type
47 USE cp_log_handling, ONLY: cp_get_default_logger,&
48 cp_logger_type,&
49 cp_to_string
50 USE cp_output_handling, ONLY: cp_print_key_finished_output,&
51 cp_print_key_unit_nr
52 USE dbcsr_api, ONLY: dbcsr_add,&
53 dbcsr_copy,&
54 dbcsr_p_type,&
55 dbcsr_release,&
56 dbcsr_scale,&
57 dbcsr_set,&
58 dbcsr_type
59 USE hartree_local_methods, ONLY: init_coulomb_local
60 USE hartree_local_types, ONLY: hartree_local_create
61 USE input_constants, ONLY: do_admm_aux_exch_func_none,&
62 ot_precond_none
63 USE input_section_types, ONLY: section_vals_get,&
64 section_vals_get_subs_vals,&
65 section_vals_type
66 USE kinds, ONLY: default_string_length,&
67 dp
68 USE message_passing, ONLY: mp_para_env_type
69 USE parallel_gemm_api, ONLY: parallel_gemm
70 USE preconditioner_types, ONLY: init_preconditioner
71 USE pw_env_types, ONLY: pw_env_type
72 USE pw_types, ONLY: pw_c1d_gs_type,&
73 pw_r3d_rs_type
74 USE qs_collocate_density, ONLY: calculate_rho_elec
75 USE qs_energy_types, ONLY: qs_energy_type
76 USE qs_environment_types, ONLY: get_qs_env,&
77 qs_environment_type
78 USE qs_kind_types, ONLY: qs_kind_type
79 USE qs_kpp1_env_methods, ONLY: kpp1_calc_k_p_p1,&
80 kpp1_calc_k_p_p1_fdiff,&
81 kpp1_create,&
82 kpp1_did_change
83 USE qs_ks_methods, ONLY: qs_ks_update_qs_env
84 USE qs_ks_types, ONLY: qs_ks_did_change,&
85 qs_ks_env_type
86 USE qs_linres_types, ONLY: linres_control_type
87 USE qs_local_rho_types, ONLY: local_rho_set_create
88 USE qs_matrix_pools, ONLY: mpools_get
89 USE qs_mo_types, ONLY: get_mo_set,&
90 mo_set_type
91 USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
92 USE qs_p_env_types, ONLY: qs_p_env_type
93 USE qs_rho0_ggrid, ONLY: rho0_s_grid_create
94 USE qs_rho0_methods, ONLY: init_rho0
95 USE qs_rho_atom_methods, ONLY: allocate_rho_atom_internals,&
96 calculate_rho_atom_coeff
97 USE qs_rho_methods, ONLY: qs_rho_rebuild,&
98 qs_rho_update_rho
99 USE qs_rho_types, ONLY: qs_rho_create,&
100 qs_rho_get,&
101 qs_rho_type
102 USE string_utilities, ONLY: compress
103 USE task_list_types, ONLY: task_list_type
104#include "./base/base_uses.f90"
105
106 IMPLICIT NONE
107
108 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_p_env_methods'
109 LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .false.
110
111 PRIVATE
112 PUBLIC :: p_env_create, p_env_psi0_changed
113 PUBLIC :: p_op_l1, p_op_l2, p_preortho, p_postortho
114 PUBLIC :: p_env_check_i_alloc, p_env_update_rho
115 PUBLIC :: p_env_finish_kpp1
116
117CONTAINS
118
119! **************************************************************************************************
120!> \brief allocates and initializes the perturbation environment (no setup)
121!> \param p_env the environment to initialize
122!> \param qs_env the qs_environment for the system
123!> \param p1_option ...
124!> \param p1_admm_option ...
125!> \param orthogonal_orbitals if the orbitals are orthogonal
126!> \param linres_control ...
127!> \par History
128!> 07.2002 created [fawzi]
129!> \author Fawzi Mohamed
130! **************************************************************************************************
131 SUBROUTINE p_env_create(p_env, qs_env, p1_option, p1_admm_option, &
132 orthogonal_orbitals, linres_control)
133
134 TYPE(qs_p_env_type) :: p_env
135 TYPE(qs_environment_type), POINTER :: qs_env
136 TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
137 POINTER :: p1_option, p1_admm_option
138 LOGICAL, INTENT(in), OPTIONAL :: orthogonal_orbitals
139 TYPE(linres_control_type), OPTIONAL, POINTER :: linres_control
140
141 CHARACTER(len=*), PARAMETER :: routinen = 'p_env_create'
142
143 INTEGER :: handle, n_ao, n_mo, n_spins, natom, spin
144 TYPE(admm_gapw_r3d_rs_type), POINTER :: admm_gapw_env
145 TYPE(admm_type), POINTER :: admm_env
146 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
147 TYPE(cp_blacs_env_type), POINTER :: blacs_env
148 TYPE(cp_fm_pool_p_type), DIMENSION(:), POINTER :: ao_mo_fm_pools, mo_mo_fm_pools
149 TYPE(cp_fm_type), POINTER :: qs_env_c
150 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s, matrix_s_aux_fit
151 TYPE(dft_control_type), POINTER :: dft_control
152 TYPE(mp_para_env_type), POINTER :: para_env
153 TYPE(pw_env_type), POINTER :: pw_env
154 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
155
156 CALL timeset(routinen, handle)
157 NULLIFY (ao_mo_fm_pools, mo_mo_fm_pools, matrix_s, dft_control, para_env, blacs_env)
158 CALL get_qs_env(qs_env, &
159 matrix_s=matrix_s, &
160 dft_control=dft_control, &
161 para_env=para_env, &
162 blacs_env=blacs_env)
163
164 n_spins = dft_control%nspins
165
166 p_env%new_preconditioner = .true.
167
168 ALLOCATE (p_env%rho1)
169 CALL qs_rho_create(p_env%rho1)
170 ALLOCATE (p_env%rho1_xc)
171 CALL qs_rho_create(p_env%rho1_xc)
172
173 ALLOCATE (p_env%kpp1_env)
174 CALL kpp1_create(p_env%kpp1_env)
175
176 IF (PRESENT(p1_option)) THEN
177 p_env%p1 => p1_option
178 ELSE
179 CALL dbcsr_allocate_matrix_set(p_env%p1, n_spins)
180 DO spin = 1, n_spins
181 ALLOCATE (p_env%p1(spin)%matrix)
182 CALL dbcsr_copy(p_env%p1(spin)%matrix, matrix_s(1)%matrix, &
183 name="p_env%p1-"//trim(adjustl(cp_to_string(spin))))
184 CALL dbcsr_set(p_env%p1(spin)%matrix, 0.0_dp)
185 END DO
186 END IF
187
188 IF (dft_control%do_admm) THEN
189 CALL get_admm_env(qs_env%admm_env, matrix_s_aux_fit=matrix_s_aux_fit)
190 IF (qs_env%admm_env%aux_exch_func /= do_admm_aux_exch_func_none) THEN
191 ALLOCATE (p_env%rho1_admm)
192 CALL qs_rho_create(p_env%rho1_admm)
193 END IF
194
195 IF (PRESENT(p1_admm_option)) THEN
196 p_env%p1_admm => p1_admm_option
197 ELSE
198 CALL dbcsr_allocate_matrix_set(p_env%p1_admm, n_spins)
199 DO spin = 1, n_spins
200 ALLOCATE (p_env%p1_admm(spin)%matrix)
201 CALL dbcsr_copy(p_env%p1_admm(spin)%matrix, matrix_s_aux_fit(1)%matrix, &
202 name="p_env%p1_admm-"//trim(adjustl(cp_to_string(spin))))
203 CALL dbcsr_set(p_env%p1_admm(spin)%matrix, 0.0_dp)
204 END DO
205 END IF
206 CALL get_qs_env(qs_env, admm_env=admm_env)
207 IF (admm_env%do_gapw) THEN
208 CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set)
209 admm_gapw_env => admm_env%admm_gapw_env
210 CALL local_rho_set_create(p_env%local_rho_set_admm)
211 CALL allocate_rho_atom_internals(p_env%local_rho_set_admm%rho_atom_set, atomic_kind_set, &
212 admm_gapw_env%admm_kind_set, dft_control, para_env)
213 END IF
214 END IF
215
216 CALL mpools_get(qs_env%mpools, ao_mo_fm_pools=ao_mo_fm_pools, &
217 mo_mo_fm_pools=mo_mo_fm_pools)
218
219 p_env%n_mo = 0
220 p_env%n_ao = 0
221 DO spin = 1, n_spins
222 CALL get_mo_set(qs_env%mos(spin), mo_coeff=qs_env_c)
223 CALL cp_fm_get_info(qs_env_c, &
224 ncol_global=n_mo, nrow_global=n_ao)
225 p_env%n_mo(spin) = n_mo
226 p_env%n_ao(spin) = n_ao
227 END DO
228
229 p_env%orthogonal_orbitals = .false.
230 IF (PRESENT(orthogonal_orbitals)) &
231 p_env%orthogonal_orbitals = orthogonal_orbitals
232
233 CALL fm_pools_create_fm_vect(ao_mo_fm_pools, elements=p_env%S_psi0, &
234 name="p_env%S_psi0")
235
236 ! alloc m_epsilon
237 CALL fm_pools_create_fm_vect(mo_mo_fm_pools, elements=p_env%m_epsilon, &
238 name="p_env%m_epsilon")
239
240 ! alloc Smo_inv
241 IF (.NOT. p_env%orthogonal_orbitals) THEN
242 CALL fm_pools_create_fm_vect(mo_mo_fm_pools, elements=p_env%Smo_inv, &
243 name="p_env%Smo_inv")
244 END IF
245
246 IF (.NOT. p_env%orthogonal_orbitals) THEN
247 CALL fm_pools_create_fm_vect(ao_mo_fm_pools, &
248 elements=p_env%psi0d, &
249 name="p_env%psi0d")
250 END IF
251
252 !------------------------------!
253 ! GAPW/GAPW_XC initializations !
254 !------------------------------!
255 IF (dft_control%qs_control%gapw) THEN
256 CALL get_qs_env(qs_env, &
257 atomic_kind_set=atomic_kind_set, &
258 natom=natom, &
259 pw_env=pw_env, &
260 qs_kind_set=qs_kind_set)
261
262 CALL local_rho_set_create(p_env%local_rho_set)
263 CALL allocate_rho_atom_internals(p_env%local_rho_set%rho_atom_set, atomic_kind_set, &
264 qs_kind_set, dft_control, para_env)
265
266 CALL init_rho0(p_env%local_rho_set, qs_env, dft_control%qs_control%gapw_control, &
267 zcore=0.0_dp)
268 CALL rho0_s_grid_create(pw_env, p_env%local_rho_set%rho0_mpole)
269 CALL hartree_local_create(p_env%hartree_local)
270 CALL init_coulomb_local(p_env%hartree_local, natom)
271 ELSEIF (dft_control%qs_control%gapw_xc) THEN
272 CALL get_qs_env(qs_env, &
273 atomic_kind_set=atomic_kind_set, &
274 qs_kind_set=qs_kind_set)
275 CALL local_rho_set_create(p_env%local_rho_set)
276 CALL allocate_rho_atom_internals(p_env%local_rho_set%rho_atom_set, atomic_kind_set, &
277 qs_kind_set, dft_control, para_env)
278 END IF
279
280 !------------------------!
281 ! LINRES initializations !
282 !------------------------!
283 IF (PRESENT(linres_control)) THEN
284
285 IF (linres_control%preconditioner_type /= ot_precond_none) THEN
286 ! Initialize the preconditioner matrix
287 IF (.NOT. ASSOCIATED(p_env%preconditioner)) THEN
288
289 ALLOCATE (p_env%preconditioner(n_spins))
290 DO spin = 1, n_spins
291 CALL init_preconditioner(p_env%preconditioner(spin), &
292 para_env=para_env, blacs_env=blacs_env)
293 END DO
294
295 CALL fm_pools_create_fm_vect(ao_mo_fm_pools, elements=p_env%PS_psi0, &
296 name="p_env%PS_psi0")
297 END IF
298 END IF
299
300 END IF
301
302 CALL timestop(handle)
303
304 END SUBROUTINE p_env_create
305
306! **************************************************************************************************
307!> \brief checks that the intenal storage is allocated, and allocs it if needed
308!> \param p_env the environment to check
309!> \param qs_env the qs environment this p_env lives in
310!> \par History
311!> 12.2002 created [fawzi]
312!> \author Fawzi Mohamed
313!> \note
314!> private routine
315! **************************************************************************************************
316 SUBROUTINE p_env_check_i_alloc(p_env, qs_env)
317 TYPE(qs_p_env_type) :: p_env
318 TYPE(qs_environment_type), POINTER :: qs_env
319
320 CHARACTER(len=*), PARAMETER :: routinen = 'p_env_check_i_alloc'
321
322 CHARACTER(len=25) :: name
323 INTEGER :: handle, ispin, nspins
324 LOGICAL :: gapw_xc
325 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
326 TYPE(dft_control_type), POINTER :: dft_control
327
328 CALL timeset(routinen, handle)
329
330 NULLIFY (dft_control, matrix_s)
331
332 CALL get_qs_env(qs_env, dft_control=dft_control)
333 gapw_xc = dft_control%qs_control%gapw_xc
334 IF (.NOT. ASSOCIATED(p_env%kpp1)) THEN
335 CALL get_qs_env(qs_env, matrix_s=matrix_s)
336 nspins = dft_control%nspins
337
338 CALL dbcsr_allocate_matrix_set(p_env%kpp1, nspins)
339 name = "p_env%kpp1-"
340 CALL compress(name, full=.true.)
341 DO ispin = 1, nspins
342 ALLOCATE (p_env%kpp1(ispin)%matrix)
343 CALL dbcsr_copy(p_env%kpp1(ispin)%matrix, matrix_s(1)%matrix, &
344 name=trim(name)//adjustl(cp_to_string(ispin)))
345 CALL dbcsr_set(p_env%kpp1(ispin)%matrix, 0.0_dp)
346 END DO
347
348 CALL qs_rho_rebuild(p_env%rho1, qs_env=qs_env)
349 IF (gapw_xc) THEN
350 CALL qs_rho_rebuild(p_env%rho1_xc, qs_env=qs_env)
351 END IF
352
353 END IF
354
355 IF (dft_control%do_admm .AND. .NOT. ASSOCIATED(p_env%kpp1_admm)) THEN
356 CALL get_admm_env(qs_env%admm_env, matrix_s_aux_fit=matrix_s)
357 nspins = dft_control%nspins
358
359 CALL dbcsr_allocate_matrix_set(p_env%kpp1_admm, nspins)
360 name = "p_env%kpp1_admm-"
361 CALL compress(name, full=.true.)
362 DO ispin = 1, nspins
363 ALLOCATE (p_env%kpp1_admm(ispin)%matrix)
364 CALL dbcsr_copy(p_env%kpp1_admm(ispin)%matrix, matrix_s(1)%matrix, &
365 name=trim(name)//adjustl(cp_to_string(ispin)))
366 CALL dbcsr_set(p_env%kpp1_admm(ispin)%matrix, 0.0_dp)
367 END DO
368
369 IF (qs_env%admm_env%aux_exch_func /= do_admm_aux_exch_func_none) THEN
370 CALL qs_rho_rebuild(p_env%rho1_admm, qs_env=qs_env, admm=.true.)
371 END IF
372
373 END IF
374
375 IF (.NOT. ASSOCIATED(p_env%rho1)) THEN
376 CALL qs_rho_rebuild(p_env%rho1, qs_env=qs_env)
377 IF (gapw_xc) THEN
378 CALL qs_rho_rebuild(p_env%rho1_xc, qs_env=qs_env)
379 END IF
380
381 IF (dft_control%do_admm) THEN
382 IF (qs_env%admm_env%aux_exch_func /= do_admm_aux_exch_func_none) THEN
383 CALL qs_rho_rebuild(p_env%rho1_admm, qs_env=qs_env, admm=.true.)
384 END IF
385 END IF
386
387 END IF
388
389 CALL timestop(handle)
390 END SUBROUTINE p_env_check_i_alloc
391
392! **************************************************************************************************
393!> \brief ...
394!> \param p_env ...
395!> \param qs_env ...
396! **************************************************************************************************
397 SUBROUTINE p_env_update_rho(p_env, qs_env)
398 TYPE(qs_p_env_type), INTENT(IN) :: p_env
399 TYPE(qs_environment_type), INTENT(IN), POINTER :: qs_env
400
401 CHARACTER(LEN=*), PARAMETER :: routinen = 'p_env_update_rho'
402
403 CHARACTER(LEN=default_string_length) :: basis_type
404 INTEGER :: handle, ispin
405 TYPE(admm_type), POINTER :: admm_env
406 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho1_ao
407 TYPE(dft_control_type), POINTER :: dft_control
408 TYPE(mp_para_env_type), POINTER :: para_env
409 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
410 POINTER :: sab_aux_fit
411 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g_aux
412 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r_aux
413 TYPE(qs_ks_env_type), POINTER :: ks_env
414 TYPE(task_list_type), POINTER :: task_list
415
416 CALL timeset(routinen, handle)
417
418 CALL get_qs_env(qs_env, dft_control=dft_control)
419
420 IF (dft_control%do_admm) CALL admm_aux_response_density(qs_env, p_env%p1, p_env%p1_admm)
421
422 CALL qs_rho_get(p_env%rho1, rho_ao=rho1_ao)
423 DO ispin = 1, SIZE(rho1_ao)
424 CALL dbcsr_copy(rho1_ao(ispin)%matrix, p_env%p1(ispin)%matrix)
425 END DO
426
427 CALL qs_rho_update_rho(rho_struct=p_env%rho1, &
428 rho_xc_external=p_env%rho1_xc, &
429 local_rho_set=p_env%local_rho_set, &
430 qs_env=qs_env)
431
432 IF (dft_control%do_admm) THEN
433 IF (qs_env%admm_env%aux_exch_func /= do_admm_aux_exch_func_none) THEN
434 NULLIFY (ks_env, rho1_ao, rho_g_aux, rho_r_aux, task_list)
435
436 CALL get_qs_env(qs_env, ks_env=ks_env, admm_env=admm_env)
437 basis_type = "AUX_FIT"
438 CALL get_admm_env(qs_env%admm_env, task_list_aux_fit=task_list)
439 IF (admm_env%do_gapw) THEN
440 basis_type = "AUX_FIT_SOFT"
441 task_list => admm_env%admm_gapw_env%task_list
442 END IF
443 CALL qs_rho_get(p_env%rho1_admm, &
444 rho_ao=rho1_ao, &
445 rho_g=rho_g_aux, &
446 rho_r=rho_r_aux)
447 DO ispin = 1, SIZE(rho1_ao)
448 CALL dbcsr_copy(rho1_ao(ispin)%matrix, p_env%p1_admm(ispin)%matrix)
449 CALL calculate_rho_elec(ks_env=ks_env, &
450 matrix_p=rho1_ao(ispin)%matrix, &
451 rho=rho_r_aux(ispin), &
452 rho_gspace=rho_g_aux(ispin), &
453 soft_valid=.false., &
454 basis_type=basis_type, &
455 task_list_external=task_list)
456 END DO
457 IF (admm_env%do_gapw) THEN
458 CALL get_qs_env(qs_env, para_env=para_env)
459 CALL get_admm_env(admm_env, sab_aux_fit=sab_aux_fit)
460 CALL calculate_rho_atom_coeff(qs_env, rho1_ao, &
461 rho_atom_set=p_env%local_rho_set_admm%rho_atom_set, &
462 qs_kind_set=admm_env%admm_gapw_env%admm_kind_set, &
463 oce=admm_env%admm_gapw_env%oce, sab=sab_aux_fit, para_env=para_env)
464 END IF
465 END IF
466 END IF
467
468 CALL timestop(handle)
469
470 END SUBROUTINE p_env_update_rho
471
472! **************************************************************************************************
473!> \brief To be called after the value of psi0 has changed.
474!> Recalculates the quantities S_psi0 and m_epsilon.
475!> \param p_env the perturbation environment to set
476!> \param qs_env ...
477!> \par History
478!> 07.2002 created [fawzi]
479!> \author Fawzi Mohamed
480! **************************************************************************************************
481 SUBROUTINE p_env_psi0_changed(p_env, qs_env)
482
483 TYPE(qs_p_env_type) :: p_env
484 TYPE(qs_environment_type), POINTER :: qs_env
485
486 CHARACTER(len=*), PARAMETER :: routinen = 'p_env_psi0_changed'
487
488 INTEGER :: handle, iounit, lfomo, n_spins, nmo, spin
489 LOGICAL :: was_present
490 REAL(kind=dp) :: maxocc
491 TYPE(cp_fm_pool_p_type), DIMENSION(:), POINTER :: ao_mo_fm_pools
492 TYPE(cp_fm_type), DIMENSION(:), POINTER :: psi0
493 TYPE(cp_fm_type), POINTER :: mo_coeff
494 TYPE(cp_logger_type), POINTER :: logger
495 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s, rho_ao
496 TYPE(dft_control_type), POINTER :: dft_control
497 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
498 TYPE(mp_para_env_type), POINTER :: para_env
499 TYPE(qs_energy_type), POINTER :: energy
500 TYPE(qs_ks_env_type), POINTER :: ks_env
501 TYPE(qs_rho_type), POINTER :: rho
502 TYPE(section_vals_type), POINTER :: input, lr_section
503
504 CALL timeset(routinen, handle)
505
506 NULLIFY (ao_mo_fm_pools, mos, psi0, matrix_s, mos, para_env, ks_env, rho, &
507 logger, input, lr_section, energy, matrix_ks, dft_control, rho_ao)
508 logger => cp_get_default_logger()
509
510 CALL get_qs_env(qs_env, &
511 ks_env=ks_env, &
512 mos=mos, &
513 matrix_s=matrix_s, &
514 matrix_ks=matrix_ks, &
515 para_env=para_env, &
516 rho=rho, &
517 input=input, &
518 energy=energy, &
519 dft_control=dft_control)
520
521 CALL qs_rho_get(rho, rho_ao=rho_ao)
522
523 n_spins = dft_control%nspins
524 CALL mpools_get(qs_env%mpools, &
525 ao_mo_fm_pools=ao_mo_fm_pools)
526 ALLOCATE (psi0(n_spins))
527 DO spin = 1, n_spins
528 CALL get_mo_set(mos(spin), mo_coeff=mo_coeff)
529 CALL cp_fm_create(psi0(spin), mo_coeff%matrix_struct)
530 CALL cp_fm_to_fm(mo_coeff, psi0(spin))
531 END DO
532
533 lr_section => section_vals_get_subs_vals(input, "PROPERTIES%LINRES")
534 ! def psi0d
535 IF (p_env%orthogonal_orbitals) THEN
536 IF (ASSOCIATED(p_env%psi0d)) THEN
537 CALL cp_fm_release(p_env%psi0d)
538 END IF
539 p_env%psi0d => psi0
540 ELSE
541
542 DO spin = 1, n_spins
543 ! m_epsilon=cholesky_decomposition(psi0^T S psi0)^-1
544 ! could be optimized by combining next two calls
545 CALL cp_dbcsr_sm_fm_multiply(matrix_s(1)%matrix, &
546 psi0(spin), &
547 p_env%S_psi0(spin), &
548 ncol=p_env%n_mo(spin), alpha=1.0_dp)
549 CALL parallel_gemm(transa='T', transb='N', n=p_env%n_mo(spin), &
550 m=p_env%n_mo(spin), k=p_env%n_ao(spin), alpha=1.0_dp, &
551 matrix_a=psi0(spin), &
552 matrix_b=p_env%S_psi0(spin), &
553 beta=0.0_dp, matrix_c=p_env%m_epsilon(spin))
554 CALL cp_fm_cholesky_decompose(p_env%m_epsilon(spin), &
555 n=p_env%n_mo(spin))
556
557 ! Smo_inv= (psi0^T S psi0)^-1
558 CALL cp_fm_set_all(p_env%Smo_inv(spin), 0.0_dp, 1.0_dp)
559 ! faster using cp_fm_cholesky_invert ?
560 CALL cp_fm_triangular_multiply( &
561 triangular_matrix=p_env%m_epsilon(spin), &
562 matrix_b=p_env%Smo_inv(spin), side='R', &
563 invert_tr=.true., n_rows=p_env%n_mo(spin), &
564 n_cols=p_env%n_mo(spin))
565 CALL cp_fm_triangular_multiply( &
566 triangular_matrix=p_env%m_epsilon(spin), &
567 matrix_b=p_env%Smo_inv(spin), side='R', &
568 transpose_tr=.true., &
569 invert_tr=.true., n_rows=p_env%n_mo(spin), &
570 n_cols=p_env%n_mo(spin))
571
572 ! psi0d=psi0 (psi0^T S psi0)^-1
573 ! faster using cp_fm_cholesky_invert ?
574 CALL cp_fm_to_fm(psi0(spin), &
575 p_env%psi0d(spin))
576 CALL cp_fm_triangular_multiply( &
577 triangular_matrix=p_env%m_epsilon(spin), &
578 matrix_b=p_env%psi0d(spin), side='R', &
579 invert_tr=.true., n_rows=p_env%n_ao(spin), &
580 n_cols=p_env%n_mo(spin))
581 CALL cp_fm_triangular_multiply( &
582 triangular_matrix=p_env%m_epsilon(spin), &
583 matrix_b=p_env%psi0d(spin), side='R', &
584 transpose_tr=.true., &
585 invert_tr=.true., n_rows=p_env%n_ao(spin), &
586 n_cols=p_env%n_mo(spin))
587
588 ! updates P
589 CALL get_mo_set(mos(spin), lfomo=lfomo, &
590 nmo=nmo, maxocc=maxocc)
591 IF (lfomo > nmo) THEN
592 CALL dbcsr_set(rho_ao(spin)%matrix, 0.0_dp)
593 CALL cp_dbcsr_plus_fm_fm_t(rho_ao(spin)%matrix, &
594 matrix_v=psi0(spin), &
595 matrix_g=p_env%psi0d(spin), &
596 ncol=p_env%n_mo(spin))
597 CALL dbcsr_scale(rho_ao(spin)%matrix, alpha_scalar=maxocc)
598 ELSE
599 cpabort("symmetrized onesided smearing to do")
600 END IF
601 END DO
602
603 ! updates rho
604 CALL qs_rho_update_rho(rho_struct=rho, qs_env=qs_env)
605
606 ! tells ks_env that p changed
607 CALL qs_ks_did_change(ks_env=ks_env, rho_changed=.true.)
608
609 END IF
610
611 ! updates K (if necessary)
612 CALL qs_ks_update_qs_env(qs_env)
613 iounit = cp_print_key_unit_nr(logger, lr_section, "PRINT%PROGRAM_RUN_INFO", &
614 extension=".linresLog")
615 IF (iounit > 0) THEN
616 CALL section_vals_get(lr_section, explicit=was_present)
617 IF (was_present) THEN
618 WRITE (unit=iounit, fmt="(/,(T3,A,T55,F25.14))") &
619 "Total energy ground state: ", energy%total
620 END IF
621 END IF
622 CALL cp_print_key_finished_output(iounit, logger, lr_section, &
623 "PRINT%PROGRAM_RUN_INFO")
624 !-----------------------------------------------------------------------|
625 ! calculates |
626 ! m_epsilon = - psi0d^T times K times psi0d |
627 ! = - [K times psi0d]^T times psi0d (because K is symmetric) |
628 !-----------------------------------------------------------------------|
629 DO spin = 1, n_spins
630 ! S_psi0 = k times psi0d
631 CALL cp_dbcsr_sm_fm_multiply(matrix_ks(spin)%matrix, &
632 p_env%psi0d(spin), &
633 p_env%S_psi0(spin), p_env%n_mo(spin))
634 ! m_epsilon = -1 times S_psi0^T times psi0d
635 CALL parallel_gemm('T', 'N', &
636 p_env%n_mo(spin), p_env%n_mo(spin), p_env%n_ao(spin), &
637 -1.0_dp, p_env%S_psi0(spin), p_env%psi0d(spin), &
638 0.0_dp, p_env%m_epsilon(spin))
639 END DO
640
641 !----------------------------------|
642 ! calculates S_psi0 = S * psi0 |
643 !----------------------------------|
644 ! calculating this reduces the mat mult without storing a full aoxao
645 ! matrix (for P). If nspin>1 you might consider calculating it on the
646 ! fly to spare some memory
647 CALL get_qs_env(qs_env, matrix_s=matrix_s)
648 DO spin = 1, n_spins
649 CALL cp_dbcsr_sm_fm_multiply(matrix_s(1)%matrix, &
650 psi0(spin), &
651 p_env%S_psi0(spin), &
652 p_env%n_mo(spin))
653 END DO
654
655 ! releases psi0
656 IF (p_env%orthogonal_orbitals) THEN
657 NULLIFY (psi0)
658 ELSE
659 CALL cp_fm_release(psi0)
660 END IF
661
662 ! tells kpp1_env about the change of psi0
663 CALL kpp1_did_change(p_env%kpp1_env)
664
665 CALL timestop(handle)
666
667 END SUBROUTINE p_env_psi0_changed
668
669! **************************************************************************************************
670!> \brief Evaluates Fv (S_mo)^-1 - Sv(epsilon) and stores it in res
671!> \param p_env perturbation calculation environment
672!> \param qs_env the qs_env that is perturbed by this p_env
673!> \param v the matrix to operate on
674!> \param res the result
675!> \par History
676!> 10.2002, TCH, extracted single spin calculation
677!> \author Thomas Chassaing
678! **************************************************************************************************
679 SUBROUTINE p_op_l1(p_env, qs_env, v, res)
680
681 ! argument
682 TYPE(qs_p_env_type) :: p_env
683 TYPE(qs_environment_type), POINTER :: qs_env
684 TYPE(cp_fm_type), DIMENSION(:), INTENT(in) :: v
685 TYPE(cp_fm_type), DIMENSION(:), INTENT(inout) :: res
686
687 INTEGER :: n_spins, spin
688 TYPE(dft_control_type), POINTER :: dft_control
689
690 NULLIFY (dft_control)
691 CALL get_qs_env(qs_env, dft_control=dft_control)
692
693 n_spins = dft_control%nspins
694 DO spin = 1, n_spins
695 CALL p_op_l1_spin(p_env, qs_env, spin, v(spin), &
696 res(spin))
697 END DO
698
699 END SUBROUTINE p_op_l1
700
701! **************************************************************************************************
702!> \brief Evaluates Fv (S_mo)^-1 - Sv(epsilon) and stores it in res
703!> for a given spin
704!> \param p_env perturbation calculation environment
705!> \param qs_env the qs_env that is perturbed by this p_env
706!> \param spin the spin to calculate (1 or 2 normally)
707!> \param v the matrix to operate on
708!> \param res the result
709!> \par History
710!> 10.2002, TCH, created
711!> \author Thomas Chassaing
712!> \note
713!> Same as p_op_l1 but takes a spin as additional argument.
714! **************************************************************************************************
715 SUBROUTINE p_op_l1_spin(p_env, qs_env, spin, v, res)
716
717 ! argument
718 TYPE(qs_p_env_type) :: p_env
719 TYPE(qs_environment_type), POINTER :: qs_env
720 INTEGER, INTENT(IN) :: spin
721 TYPE(cp_fm_type), INTENT(IN) :: v, res
722
723 CHARACTER(len=*), PARAMETER :: routinen = 'p_op_l1_spin'
724
725 INTEGER :: handle, ncol
726 TYPE(cp_fm_type) :: tmp
727 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s
728 TYPE(dbcsr_type), POINTER :: k_p
729 TYPE(dft_control_type), POINTER :: dft_control
730 TYPE(mp_para_env_type), POINTER :: para_env
731
732 CALL timeset(routinen, handle)
733 NULLIFY (matrix_ks, matrix_s, dft_control)
734
735 CALL get_qs_env(qs_env, &
736 para_env=para_env, &
737 matrix_s=matrix_s, &
738 matrix_ks=matrix_ks, &
739 dft_control=dft_control)
740
741 cpassert(0 < spin)
742 cpassert(spin <= dft_control%nspins)
743
744 CALL cp_fm_create(tmp, v%matrix_struct)
745
746 k_p => matrix_ks(spin)%matrix
747 CALL cp_fm_get_info(v, ncol_global=ncol)
748
749 IF (p_env%orthogonal_orbitals) THEN
750 CALL cp_dbcsr_sm_fm_multiply(k_p, v, res, ncol)
751 ELSE
752 CALL cp_dbcsr_sm_fm_multiply(k_p, v, tmp, ncol)
753 CALL cp_fm_symm('R', 'U', p_env%n_ao(spin), p_env%n_mo(spin), 1.0_dp, &
754 p_env%Smo_inv(spin), tmp, 0.0_dp, res)
755 END IF
756
757 CALL cp_fm_symm('R', 'U', p_env%n_ao(spin), p_env%n_mo(spin), 1.0_dp, &
758 p_env%m_epsilon(spin), v, 0.0_dp, tmp)
759 CALL cp_dbcsr_sm_fm_multiply(matrix_s(1)%matrix, tmp, &
760 res, p_env%n_mo(spin), alpha=1.0_dp, beta=1.0_dp)
761
762 CALL cp_fm_release(tmp)
763 CALL timestop(handle)
764
765 END SUBROUTINE p_op_l1_spin
766
767! **************************************************************************************************
768!> \brief evaluates res = alpha kpp1(v)*psi0 + beta res
769!> with kpp1 evaluated with p=qs_env%rho%rho_ao, p1=p1
770!> \param p_env the perturbation environment
771!> \param qs_env the qs_env that is perturbed by this p_env
772!> \param p1 direction in which evaluate the second derivative
773!> \param res place where to store the result
774!> \param alpha scale factor of the result (defaults to 1.0)
775!> \param beta scale factor of the old values (defaults to 0.0)
776!> \par History
777!> 02.09.2002 adapted for new qs_p_env_type (TC)
778!> 03.2003 extended for p1 not taken from v (TC)
779!> \author fawzi
780!> \note
781!> qs_env%rho must be up to date
782!> it would be better to pass rho1, not p1
783! **************************************************************************************************
784 SUBROUTINE p_op_l2(p_env, qs_env, p1, res, alpha, beta)
785
786 TYPE(qs_p_env_type) :: p_env
787 TYPE(qs_environment_type), POINTER :: qs_env
788 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: p1
789 TYPE(cp_fm_type), DIMENSION(:), INTENT(INOUT) :: res
790 REAL(kind=dp), INTENT(in), OPTIONAL :: alpha, beta
791
792 CHARACTER(len=*), PARAMETER :: routinen = 'p_op_l2'
793 LOGICAL, PARAMETER :: fdiff = .false.
794
795 INTEGER :: handle, ispin, n_spins
796 LOGICAL :: gapw, gapw_xc
797 REAL(kind=dp) :: my_alpha, my_beta
798 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho1_ao
799 TYPE(dft_control_type), POINTER :: dft_control
800 TYPE(qs_rho_type), POINTER :: rho
801
802 CALL timeset(routinen, handle)
803 NULLIFY (dft_control, rho, rho1_ao)
804
805 CALL get_qs_env(qs_env, dft_control=dft_control, rho=rho)
806
807 gapw = dft_control%qs_control%gapw
808 gapw_xc = dft_control%qs_control%gapw_xc
809 my_alpha = 1.0_dp
810 IF (PRESENT(alpha)) my_alpha = alpha
811 my_beta = 0.0_dp
812 IF (PRESENT(beta)) my_beta = beta
813
814 CALL p_env_check_i_alloc(p_env, qs_env=qs_env)
815 n_spins = dft_control%nspins
816
817 CALL qs_rho_get(p_env%rho1, rho_ao=rho1_ao)
818 DO ispin = 1, SIZE(p1)
819 ! hack to avoid crashes in ep regs
820 IF (.NOT. ASSOCIATED(rho1_ao(ispin)%matrix, p1(ispin)%matrix)) THEN
821 CALL dbcsr_copy(rho1_ao(ispin)%matrix, p1(ispin)%matrix)
822 END IF
823 END DO
824
825 IF (gapw) THEN
826 CALL qs_rho_update_rho(rho_struct=p_env%rho1, qs_env=qs_env, local_rho_set=p_env%local_rho_set)
827 ELSEIF (gapw_xc) THEN
828 CALL qs_rho_update_rho(rho_struct=p_env%rho1, qs_env=qs_env, rho_xc_external=p_env%rho1_xc, &
829 local_rho_set=p_env%local_rho_set)
830 ELSE
831 CALL qs_rho_update_rho(rho_struct=p_env%rho1, qs_env=qs_env)
832 END IF
833
834 IF (fdiff) THEN
835 cpassert(.NOT. (gapw .OR. gapw_xc))
836 CALL kpp1_calc_k_p_p1_fdiff(qs_env=qs_env, &
837 k_p_p1=p_env%kpp1, rho=rho, rho1=p_env%rho1)
838 ELSE
839 CALL kpp1_calc_k_p_p1(p_env=p_env, qs_env=qs_env, &
840 rho1=p_env%rho1, rho1_xc=p_env%rho1_xc)
841 END IF
842
843 DO ispin = 1, n_spins
844 CALL cp_dbcsr_sm_fm_multiply(p_env%kpp1(ispin)%matrix, &
845 p_env%psi0d(ispin), res(ispin), &
846 ncol=p_env%n_mo(ispin), &
847 alpha=my_alpha, beta=my_beta)
848 END DO
849
850 CALL timestop(handle)
851
852 END SUBROUTINE p_op_l2
853
854! **************************************************************************************************
855!> \brief does a preorthogonalization of the given matrix:
856!> v = (I-PS)v
857!> \param p_env the perturbation environment
858!> \param qs_env the qs_env that is perturbed by this p_env
859!> \param v matrix to orthogonalize
860!> \param n_cols the number of columns of C to multiply (defaults to size(v,2))
861!> \par History
862!> 02.09.2002 adapted for new qs_p_env_type (TC)
863!> \author Fawzi Mohamed
864! **************************************************************************************************
865 SUBROUTINE p_preortho(p_env, qs_env, v, n_cols)
866
867 TYPE(qs_p_env_type) :: p_env
868 TYPE(qs_environment_type), POINTER :: qs_env
869 TYPE(cp_fm_type), DIMENSION(:), INTENT(inout) :: v
870 INTEGER, DIMENSION(:), INTENT(in), OPTIONAL :: n_cols
871
872 CHARACTER(len=*), PARAMETER :: routinen = 'p_preortho'
873
874 INTEGER :: cols, handle, max_cols, maxnmo, n_spins, &
875 nmo2, spin, v_cols, v_rows
876 TYPE(cp_fm_pool_type), POINTER :: maxmo_maxmo_fm_pool
877 TYPE(cp_fm_struct_type), POINTER :: maxmo_maxmo_fmstruct, tmp_fmstruct
878 TYPE(cp_fm_type) :: tmp_matrix
879 TYPE(dft_control_type), POINTER :: dft_control
880
881 CALL timeset(routinen, handle)
882
883 NULLIFY (maxmo_maxmo_fm_pool, maxmo_maxmo_fmstruct, tmp_fmstruct, &
884 dft_control)
885
886 CALL get_qs_env(qs_env, dft_control=dft_control)
887 CALL mpools_get(qs_env%mpools, maxmo_maxmo_fm_pool=maxmo_maxmo_fm_pool)
888 n_spins = dft_control%nspins
889 maxmo_maxmo_fmstruct => fm_pool_get_el_struct(maxmo_maxmo_fm_pool)
890 CALL cp_fm_struct_get(maxmo_maxmo_fmstruct, nrow_global=nmo2, ncol_global=maxnmo)
891 cpassert(SIZE(v) >= n_spins)
892 ! alloc tmp storage
893 IF (PRESENT(n_cols)) THEN
894 max_cols = maxval(n_cols(1:n_spins))
895 ELSE
896 max_cols = 0
897 DO spin = 1, n_spins
898 CALL cp_fm_get_info(v(spin), ncol_global=v_cols)
899 max_cols = max(max_cols, v_cols)
900 END DO
901 END IF
902 IF (max_cols <= nmo2) THEN
903 CALL fm_pool_create_fm(maxmo_maxmo_fm_pool, tmp_matrix)
904 ELSE
905 CALL cp_fm_struct_create(tmp_fmstruct, nrow_global=max_cols, &
906 ncol_global=maxnmo, template_fmstruct=maxmo_maxmo_fmstruct)
907 CALL cp_fm_create(tmp_matrix, matrix_struct=tmp_fmstruct)
908 CALL cp_fm_struct_release(tmp_fmstruct)
909 END IF
910
911 DO spin = 1, n_spins
912
913 CALL cp_fm_get_info(v(spin), &
914 nrow_global=v_rows, ncol_global=v_cols)
915 cpassert(v_rows >= p_env%n_ao(spin))
916 cols = v_cols
917 IF (PRESENT(n_cols)) THEN
918 cpassert(n_cols(spin) <= cols)
919 cols = n_cols(spin)
920 END IF
921 cpassert(cols <= max_cols)
922
923 ! tmp_matrix = v^T (S psi0)
924 CALL parallel_gemm(transa='T', transb='N', m=cols, n=p_env%n_mo(spin), &
925 k=p_env%n_ao(spin), alpha=1.0_dp, matrix_a=v(spin), &
926 matrix_b=p_env%S_psi0(spin), beta=0.0_dp, &
927 matrix_c=tmp_matrix)
928 ! v = v - psi0d tmp_matrix^T = v - psi0d psi0^T S v
929 CALL parallel_gemm(transa='N', transb='T', m=p_env%n_ao(spin), n=cols, &
930 k=p_env%n_mo(spin), alpha=-1.0_dp, &
931 matrix_a=p_env%psi0d(spin), matrix_b=tmp_matrix, &
932 beta=1.0_dp, matrix_c=v(spin))
933
934 END DO
935
936 IF (max_cols <= nmo2) THEN
937 CALL fm_pool_give_back_fm(maxmo_maxmo_fm_pool, tmp_matrix)
938 ELSE
939 CALL cp_fm_release(tmp_matrix)
940 END IF
941
942 CALL timestop(handle)
943
944 END SUBROUTINE p_preortho
945
946! **************************************************************************************************
947!> \brief does a postorthogonalization on the given matrix vector:
948!> v = (I-SP) v
949!> \param p_env the perturbation environment
950!> \param qs_env the qs_env that is perturbed by this p_env
951!> \param v matrix to orthogonalize
952!> \param n_cols the number of columns of C to multiply (defaults to size(v,2))
953!> \par History
954!> 07.2002 created [fawzi]
955!> \author Fawzi Mohamed
956! **************************************************************************************************
957 SUBROUTINE p_postortho(p_env, qs_env, v, n_cols)
958
959 TYPE(qs_p_env_type) :: p_env
960 TYPE(qs_environment_type), POINTER :: qs_env
961 TYPE(cp_fm_type), DIMENSION(:), INTENT(inout) :: v
962 INTEGER, DIMENSION(:), INTENT(in), OPTIONAL :: n_cols
963
964 CHARACTER(len=*), PARAMETER :: routinen = 'p_postortho'
965
966 INTEGER :: cols, handle, max_cols, maxnmo, n_spins, &
967 nmo2, spin, v_cols, v_rows
968 TYPE(cp_fm_pool_type), POINTER :: maxmo_maxmo_fm_pool
969 TYPE(cp_fm_struct_type), POINTER :: maxmo_maxmo_fmstruct, tmp_fmstruct
970 TYPE(cp_fm_type) :: tmp_matrix
971 TYPE(dft_control_type), POINTER :: dft_control
972
973 CALL timeset(routinen, handle)
974
975 NULLIFY (maxmo_maxmo_fm_pool, maxmo_maxmo_fmstruct, tmp_fmstruct, &
976 dft_control)
977
978 CALL get_qs_env(qs_env, dft_control=dft_control)
979 CALL mpools_get(qs_env%mpools, maxmo_maxmo_fm_pool=maxmo_maxmo_fm_pool)
980 n_spins = dft_control%nspins
981 maxmo_maxmo_fmstruct => fm_pool_get_el_struct(maxmo_maxmo_fm_pool)
982 CALL cp_fm_struct_get(maxmo_maxmo_fmstruct, nrow_global=nmo2, ncol_global=maxnmo)
983 cpassert(SIZE(v) >= n_spins)
984 ! alloc tmp storage
985 IF (PRESENT(n_cols)) THEN
986 max_cols = maxval(n_cols(1:n_spins))
987 ELSE
988 max_cols = 0
989 DO spin = 1, n_spins
990 CALL cp_fm_get_info(v(spin), ncol_global=v_cols)
991 max_cols = max(max_cols, v_cols)
992 END DO
993 END IF
994 IF (max_cols <= nmo2) THEN
995 CALL fm_pool_create_fm(maxmo_maxmo_fm_pool, tmp_matrix)
996 ELSE
997 CALL cp_fm_struct_create(tmp_fmstruct, nrow_global=max_cols, &
998 ncol_global=maxnmo, template_fmstruct=maxmo_maxmo_fmstruct)
999 CALL cp_fm_create(tmp_matrix, matrix_struct=tmp_fmstruct)
1000 CALL cp_fm_struct_release(tmp_fmstruct)
1001 END IF
1002
1003 DO spin = 1, n_spins
1004
1005 CALL cp_fm_get_info(v(spin), &
1006 nrow_global=v_rows, ncol_global=v_cols)
1007 cpassert(v_rows >= p_env%n_ao(spin))
1008 cols = v_cols
1009 IF (PRESENT(n_cols)) THEN
1010 cpassert(n_cols(spin) <= cols)
1011 cols = n_cols(spin)
1012 END IF
1013 cpassert(cols <= max_cols)
1014
1015 ! tmp_matrix = v^T psi0d
1016 CALL parallel_gemm(transa='T', transb='N', m=cols, n=p_env%n_mo(spin), &
1017 k=p_env%n_ao(spin), alpha=1.0_dp, matrix_a=v(spin), &
1018 matrix_b=p_env%psi0d(spin), beta=0.0_dp, &
1019 matrix_c=tmp_matrix)
1020 ! v = v - (S psi0) tmp_matrix^T = v - S psi0 psi0d^T v
1021 CALL parallel_gemm(transa='N', transb='T', m=p_env%n_ao(spin), n=cols, &
1022 k=p_env%n_mo(spin), alpha=-1.0_dp, &
1023 matrix_a=p_env%S_psi0(spin), matrix_b=tmp_matrix, &
1024 beta=1.0_dp, matrix_c=v(spin))
1025
1026 END DO
1027
1028 IF (max_cols <= nmo2) THEN
1029 CALL fm_pool_give_back_fm(maxmo_maxmo_fm_pool, tmp_matrix)
1030 ELSE
1031 CALL cp_fm_release(tmp_matrix)
1032 END IF
1033
1034 CALL timestop(handle)
1035
1036 END SUBROUTINE p_postortho
1037
1038! **************************************************************************************************
1039!> \brief ...
1040!> \param qs_env ...
1041!> \param p_env ...
1042! **************************************************************************************************
1043 SUBROUTINE p_env_finish_kpp1(qs_env, p_env)
1044 TYPE(qs_environment_type), INTENT(IN), POINTER :: qs_env
1045 TYPE(qs_p_env_type), INTENT(IN) :: p_env
1046
1047 CHARACTER(len=*), PARAMETER :: routinen = 'p_env_finish_kpp1'
1048
1049 INTEGER :: handle, ispin, nao, nao_aux
1050 TYPE(admm_type), POINTER :: admm_env
1051 TYPE(dbcsr_type) :: work_hmat
1052 TYPE(dft_control_type), POINTER :: dft_control
1053
1054 CALL timeset(routinen, handle)
1055
1056 CALL get_qs_env(qs_env, dft_control=dft_control, admm_env=admm_env)
1057
1058 IF (dft_control%do_admm) THEN
1059 CALL dbcsr_copy(work_hmat, p_env%kpp1(1)%matrix)
1060
1061 CALL cp_fm_get_info(admm_env%A, nrow_global=nao_aux, ncol_global=nao)
1062 DO ispin = 1, SIZE(p_env%kpp1)
1063 CALL cp_dbcsr_sm_fm_multiply(p_env%kpp1_admm(ispin)%matrix, admm_env%A, admm_env%work_aux_orb, &
1064 ncol=nao, alpha=1.0_dp, beta=0.0_dp)
1065 CALL parallel_gemm('T', 'N', nao, nao, nao_aux, 1.0_dp, admm_env%A, &
1066 admm_env%work_aux_orb, 0.0_dp, admm_env%work_orb_orb)
1067 CALL dbcsr_set(work_hmat, 0.0_dp)
1068 CALL copy_fm_to_dbcsr(admm_env%work_orb_orb, work_hmat, keep_sparsity=.true.)
1069 CALL dbcsr_add(p_env%kpp1(ispin)%matrix, work_hmat, 1.0_dp, 1.0_dp)
1070 END DO
1071
1072 CALL dbcsr_release(work_hmat)
1073 END IF
1074
1075 CALL timestop(handle)
1076
1077 END SUBROUTINE p_env_finish_kpp1
1078
1079END MODULE qs_p_env_methods
cp_dbcsr_operations::dbcsr_allocate_matrix_set
Definition cp_dbcsr_operations.F:81
cp_fm_pool_types::fm_pools_create_fm_vect
Definition cp_fm_pool_types.F:74
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:90
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:85
cp_log_handling::cp_to_string
Definition cp_log_handling.F:90
parallel_gemm_api::parallel_gemm
Definition parallel_gemm_api.F:38
admm_methods
Contains ADMM methods which require molecular orbitals.
Definition admm_methods.F:15
admm_methods::admm_aux_response_density
subroutine, public admm_aux_response_density(qs_env, dm, dm_admm)
Calculate ADMM auxiliary response density.
Definition admm_methods.F:3816
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
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
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_dbcsr_operations::cp_dbcsr_sm_fm_multiply
subroutine, public cp_dbcsr_sm_fm_multiply(matrix, fm_in, fm_out, ncol, alpha, beta)
multiply a dbcsr with a fm matrix
Definition cp_dbcsr_operations.F:744
cp_dbcsr_operations::cp_dbcsr_plus_fm_fm_t
subroutine, public cp_dbcsr_plus_fm_fm_t(sparse_matrix, matrix_v, matrix_g, ncol, alpha, keep_sparsity, symmetry_mode)
performs the multiplication sparse_matrix+dense_mat*dens_mat^T if matrix_g is not explicitly given,...
Definition cp_dbcsr_operations.F:887
cp_dbcsr_operations::copy_fm_to_dbcsr
subroutine, public copy_fm_to_dbcsr(fm, matrix, keep_sparsity)
Copy a BLACS matrix to a dbcsr matrix.
Definition cp_dbcsr_operations.F:118
cp_fm_basic_linalg
basic linear algebra operations for full matrices
Definition cp_fm_basic_linalg.F:14
cp_fm_basic_linalg::cp_fm_symm
subroutine, public cp_fm_symm(side, uplo, m, n, alpha, matrix_a, matrix_b, beta, matrix_c)
computes matrix_c = beta * matrix_c + alpha * matrix_a * matrix_b computes matrix_c = beta * matrix_c...
Definition cp_fm_basic_linalg.F:576
cp_fm_basic_linalg::cp_fm_triangular_multiply
subroutine, public cp_fm_triangular_multiply(triangular_matrix, matrix_b, side, transpose_tr, invert_tr, uplo_tr, unit_diag_tr, n_rows, n_cols, alpha)
multiplies in place by a triangular matrix: matrix_b = alpha op(triangular_matrix) matrix_b or (if si...
Definition cp_fm_basic_linalg.F:1592
cp_fm_cholesky
various cholesky decomposition related routines
Definition cp_fm_cholesky.F:14
cp_fm_cholesky::cp_fm_cholesky_decompose
subroutine, public cp_fm_cholesky_decompose(matrix, n, info_out)
used to replace a symmetric positive def. matrix M with its cholesky decomposition U: M = U^T * U,...
Definition cp_fm_cholesky.F:50
cp_fm_pool_types
pool for for elements that are retained and released
Definition cp_fm_pool_types.F:14
cp_fm_pool_types::fm_pool_create_fm
subroutine, public fm_pool_create_fm(pool, element, name)
returns an element, allocating it if none is in the pool
Definition cp_fm_pool_types.F:185
cp_fm_pool_types::fm_pool_give_back_fm
subroutine, public fm_pool_give_back_fm(pool, element)
returns the element to the pool
Definition cp_fm_pool_types.F:224
cp_fm_pool_types::fm_pool_get_el_struct
type(cp_fm_struct_type) function, pointer, public fm_pool_get_el_struct(pool)
returns the structure of the elements in this pool
Definition cp_fm_pool_types.F:249
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_get
subroutine, public cp_fm_struct_get(fmstruct, para_env, context, descriptor, ncol_block, nrow_block, nrow_global, ncol_global, first_p_pos, row_indices, col_indices, nrow_local, ncol_local, nrow_locals, ncol_locals, local_leading_dimension)
returns the values of various attributes of the matrix structure
Definition cp_fm_struct.F:409
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_get_info
subroutine, public cp_fm_get_info(matrix, name, nrow_global, ncol_global, nrow_block, ncol_block, nrow_local, ncol_local, row_indices, col_indices, local_data, context, nrow_locals, ncol_locals, matrix_struct, para_env)
returns all kind of information about the full matrix
Definition cp_fm_types.F:1016
cp_fm_types::cp_fm_set_all
subroutine, public cp_fm_set_all(matrix, alpha, beta)
set all elements of a matrix to the same value, and optionally the diagonal to a different one
Definition cp_fm_types.F:535
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
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::cp_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
Definition cp_output_handling.F:803
cp_output_handling::cp_print_key_finished_output
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
Definition cp_output_handling.F:1013
hartree_local_methods
Definition hartree_local_methods.F:8
hartree_local_methods::init_coulomb_local
subroutine, public init_coulomb_local(hartree_local, natom)
...
Definition hartree_local_methods.F:68
hartree_local_types
Definition hartree_local_types.F:8
hartree_local_types::hartree_local_create
subroutine, public hartree_local_create(hartree_local)
...
Definition hartree_local_types.F:128
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_aux_exch_func_none
integer, parameter, public do_admm_aux_exch_func_none
Definition input_constants.F:863
input_constants::ot_precond_none
integer, parameter, public ot_precond_none
Definition input_constants.F:513
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_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:724
input_section_types::section_vals_get
subroutine, public section_vals_get(section_vals, ref_count, n_repetition, n_subs_vals_rep, section, explicit)
returns various attributes about the section_vals
Definition input_section_types.F:697
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
parallel_gemm_api
basic linear algebra operations for full matrixes
Definition parallel_gemm_api.F:14
preconditioner_types
types of preconditioners
Definition preconditioner_types.F:14
preconditioner_types::init_preconditioner
subroutine, public init_preconditioner(preconditioner_env, para_env, blacs_env)
...
Definition preconditioner_types.F:86
pw_env_types
container for various plainwaves related things
Definition pw_env_types.F:14
pw_types
Definition pw_types.F:24
qs_collocate_density
Calculate the plane wave density by collocating the primitive Gaussian functions (pgf).
Definition qs_collocate_density.F:38
qs_collocate_density::calculate_rho_elec
subroutine, public calculate_rho_elec(matrix_p, matrix_p_kp, rho, rho_gspace, total_rho, ks_env, soft_valid, compute_tau, compute_grad, basis_type, der_type, idir, task_list_external, pw_env_external)
computes the density corresponding to a given density matrix on the grid
Definition qs_collocate_density.F:1710
qs_energy_types
Definition qs_energy_types.F:14
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, ecoul_1c, rho0_s_rs, rho0_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, rhs)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:502
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_kpp1_env_methods
module that builds the second order perturbation kernel kpp1 = delta_rho|_P delta_rho|_P E drho(P1) d...
Definition qs_kpp1_env_methods.F:15
qs_kpp1_env_methods::kpp1_calc_k_p_p1
subroutine, public kpp1_calc_k_p_p1(p_env, qs_env, rho1, rho1_xc)
calculates the k_p_p1 kernel of the perturbation theory
Definition qs_kpp1_env_methods.F:126
qs_kpp1_env_methods::kpp1_create
subroutine, public kpp1_create(kpp1_env)
allocates and initializes a kpp1_env
Definition qs_kpp1_env_methods.F:111
qs_kpp1_env_methods::kpp1_calc_k_p_p1_fdiff
subroutine, public kpp1_calc_k_p_p1_fdiff(qs_env, k_p_p1, rho, rho1, diff)
calcualtes the k_p_p1 kernel of the perturbation theory with finite differences
Definition qs_kpp1_env_methods.F:570
qs_kpp1_env_methods::kpp1_did_change
subroutine, public kpp1_did_change(kpp1_env)
function to advise of changes either in the grids
Definition qs_kpp1_env_methods.F:771
qs_ks_methods
routines that build the Kohn-Sham matrix (i.e calculate the coulomb and xc parts
Definition qs_ks_methods.F:22
qs_ks_methods::qs_ks_update_qs_env
subroutine, public qs_ks_update_qs_env(qs_env, calculate_forces, just_energy, print_active)
updates the Kohn Sham matrix of the given qs_env (facility method)
Definition qs_ks_methods.F:1057
qs_ks_types
Definition qs_ks_types.F:15
qs_ks_types::qs_ks_did_change
subroutine, public qs_ks_did_change(ks_env, s_mstruct_changed, rho_changed, potential_changed, full_reset)
tells that some of the things relevant to the ks calculation did change. has to be called when change...
Definition qs_ks_types.F:919
qs_linres_types
Type definitiona for linear response calculations.
Definition qs_linres_types.F:12
qs_local_rho_types
Definition qs_local_rho_types.F:8
qs_local_rho_types::local_rho_set_create
subroutine, public local_rho_set_create(local_rho_set)
...
Definition qs_local_rho_types.F:194
qs_matrix_pools
wrapper for the pools of matrixes
Definition qs_matrix_pools.F:14
qs_matrix_pools::mpools_get
subroutine, public mpools_get(mpools, ao_mo_fm_pools, ao_ao_fm_pools, mo_mo_fm_pools, ao_mosub_fm_pools, mosub_mosub_fm_pools, maxao_maxmo_fm_pool, maxao_maxao_fm_pool, maxmo_maxmo_fm_pool)
returns various attributes of the mpools (notably the pools contained in it)
Definition qs_matrix_pools.F:141
qs_mo_types
Definition and initialisation of the mo data type.
Definition qs_mo_types.F:22
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_p_env_methods
Utility functions for the perturbation calculations.
Definition qs_p_env_methods.F:16
qs_p_env_methods::p_op_l1
subroutine, public p_op_l1(p_env, qs_env, v, res)
Evaluates Fv (S_mo)^-1 - Sv(epsilon) and stores it in res.
Definition qs_p_env_methods.F:680
qs_p_env_methods::p_postortho
subroutine, public p_postortho(p_env, qs_env, v, n_cols)
does a postorthogonalization on the given matrix vector: v = (I-SP) v
Definition qs_p_env_methods.F:958
qs_p_env_methods::p_env_psi0_changed
subroutine, public p_env_psi0_changed(p_env, qs_env)
To be called after the value of psi0 has changed. Recalculates the quantities S_psi0 and m_epsilon.
Definition qs_p_env_methods.F:482
qs_p_env_methods::p_env_finish_kpp1
subroutine, public p_env_finish_kpp1(qs_env, p_env)
...
Definition qs_p_env_methods.F:1044
qs_p_env_methods::p_op_l2
subroutine, public p_op_l2(p_env, qs_env, p1, res, alpha, beta)
evaluates res = alpha kpp1(v)*psi0 + beta res with kpp1 evaluated with p=qs_envrhorho_ao,...
Definition qs_p_env_methods.F:785
qs_p_env_methods::p_env_create
subroutine, public p_env_create(p_env, qs_env, p1_option, p1_admm_option, orthogonal_orbitals, linres_control)
allocates and initializes the perturbation environment (no setup)
Definition qs_p_env_methods.F:133
qs_p_env_methods::p_env_update_rho
subroutine, public p_env_update_rho(p_env, qs_env)
...
Definition qs_p_env_methods.F:398
qs_p_env_methods::p_preortho
subroutine, public p_preortho(p_env, qs_env, v, n_cols)
does a preorthogonalization of the given matrix: v = (I-PS)v
Definition qs_p_env_methods.F:866
qs_p_env_methods::p_env_check_i_alloc
subroutine, public p_env_check_i_alloc(p_env, qs_env)
checks that the intenal storage is allocated, and allocs it if needed
Definition qs_p_env_methods.F:317
qs_p_env_types
basis types for the calculation of the perturbation of density theory.
Definition qs_p_env_types.F:14
qs_rho0_ggrid
Definition qs_rho0_ggrid.F:8
qs_rho0_ggrid::rho0_s_grid_create
subroutine, public rho0_s_grid_create(pw_env, rho0_mpole)
...
Definition qs_rho0_ggrid.F:260
qs_rho0_methods
Definition qs_rho0_methods.F:9
qs_rho0_methods::init_rho0
subroutine, public init_rho0(local_rho_set, qs_env, gapw_control, zcore)
...
Definition qs_rho0_methods.F:348
qs_rho_atom_methods
Definition qs_rho_atom_methods.F:7
qs_rho_atom_methods::allocate_rho_atom_internals
subroutine, public allocate_rho_atom_internals(rho_atom_set, atomic_kind_set, qs_kind_set, dft_control, para_env)
...
Definition qs_rho_atom_methods.F:916
qs_rho_atom_methods::calculate_rho_atom_coeff
subroutine, public calculate_rho_atom_coeff(qs_env, rho_ao, rho_atom_set, qs_kind_set, oce, sab, para_env)
...
Definition qs_rho_atom_methods.F:420
qs_rho_methods
methods of the rho structure (defined in qs_rho_types)
Definition qs_rho_methods.F:15
qs_rho_methods::qs_rho_update_rho
subroutine, public qs_rho_update_rho(rho_struct, qs_env, rho_xc_external, local_rho_set, task_list_external, task_list_external_soft, pw_env_external, para_env_external)
updates rho_r and rho_g to the rhorho_ao. if use_kinetic_energy_density also computes tau_r and tau_g...
Definition qs_rho_methods.F:375
qs_rho_methods::qs_rho_rebuild
subroutine, public qs_rho_rebuild(rho, qs_env, rebuild_ao, rebuild_grids, admm, pw_env_external)
rebuilds rho (if necessary allocating and initializing it)
Definition qs_rho_methods.F:96
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_get
subroutine, public qs_rho_get(rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_ao_im_kp, rho_r, drho_r, rho_g, drho_g, tau_r, tau_g, rho_r_valid, drho_r_valid, rho_g_valid, drho_g_valid, tau_r_valid, tau_g_valid, tot_rho_r, tot_rho_g, rho_r_sccs, soft_valid, complex_rho_ao)
returns info about the density described by this object. If some representation is not available an e...
Definition qs_rho_types.F:229
qs_rho_types::qs_rho_create
subroutine, public qs_rho_create(rho)
Allocates a new instance of rho.
Definition qs_rho_types.F:99
string_utilities
Utilities for string manipulations.
Definition string_utilities.F:16
string_utilities::compress
subroutine, public compress(string, full)
Eliminate multiple space characters in a string. If full is .TRUE., then all spaces are eliminated.
Definition string_utilities.F:3190
task_list_types
types for task lists
Definition task_list_types.F:14
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
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
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::dft_control_type
Definition cp_control_types.F:559
cp_fm_pool_types::cp_fm_pool_p_type
to create arrays of pools
Definition cp_fm_pool_types.F:70
cp_fm_pool_types::cp_fm_pool_type
represent a pool of elements with the same structure
Definition cp_fm_pool_types.F:56
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
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:126
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
pw_env_types::pw_env_type
contained for different pw related things
Definition pw_env_types.F:70
pw_types::pw_c1d_gs_type
Definition pw_types.F:127
pw_types::pw_r3d_rs_type
Definition pw_types.F:62
qs_energy_types::qs_energy_type
Definition qs_energy_types.F:25
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:215
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:171
qs_ks_types::qs_ks_env_type
calculation environment to calculate the ks matrix, holds all the needed vars. assumes that the core ...
Definition qs_ks_types.F:135
qs_linres_types::linres_control_type
General settings for linear response calculations.
Definition qs_linres_types.F:53
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_p_env_types::qs_p_env_type
Represent a qs system that is perturbed. Can calculate the linear operator and the rhs of the system ...
Definition qs_p_env_types.F:58
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