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hfx_admm_utils.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Utilities for hfx and admm methods
10!>
11!>
12!> \par History
13!> refactoring 03-2011 [MI]
14!> Made GAPW compatible 12.2019 (A. Bussy)
15!> \author MI
16! **************************************************************************************************
17MODULE hfx_admm_utils
18 USE admm_dm_types, ONLY: admm_dm_create
19 USE admm_methods, ONLY: kpoint_calc_admm_matrices,&
20 scale_dm
21 USE admm_types, ONLY: admm_env_create,&
22 admm_gapw_r3d_rs_type,&
23 admm_type,&
24 get_admm_env,&
25 set_admm_env
26 USE atomic_kind_types, ONLY: atomic_kind_type
27 USE basis_set_container_types, ONLY: add_basis_set_to_container
28 USE basis_set_types, ONLY: copy_gto_basis_set,&
29 get_gto_basis_set,&
30 gto_basis_set_type
31 USE cell_types, ONLY: cell_type,&
32 plane_distance
33 USE cp_blacs_env, ONLY: cp_blacs_env_type
34 USE cp_control_types, ONLY: admm_control_type,&
35 dft_control_type
36 USE cp_dbcsr_api, ONLY: dbcsr_add,&
37 dbcsr_copy,&
38 dbcsr_create,&
39 dbcsr_init_p,&
40 dbcsr_p_type,&
41 dbcsr_set,&
42 dbcsr_type,&
43 dbcsr_type_no_symmetry
44 USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
45 USE cp_dbcsr_operations, ONLY: cp_dbcsr_m_by_n_from_row_template,&
46 dbcsr_allocate_matrix_set
47 USE cp_fm_pool_types, ONLY: cp_fm_pool_p_type
48 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
49 cp_fm_struct_release,&
50 cp_fm_struct_type
51 USE cp_fm_types, ONLY: cp_fm_create,&
52 cp_fm_get_info,&
53 cp_fm_type
54 USE cp_log_handling, ONLY: cp_get_default_logger,&
55 cp_logger_get_default_io_unit,&
56 cp_logger_type,&
57 cp_to_string
58 USE distribution_1d_types, ONLY: distribution_1d_type
59 USE distribution_2d_types, ONLY: distribution_2d_type
60 USE external_potential_types, ONLY: copy_potential
61 USE hfx_derivatives, ONLY: derivatives_four_center
62 USE hfx_energy_potential, ONLY: integrate_four_center
63 USE hfx_pw_methods, ONLY: pw_hfx
64 USE hfx_ri, ONLY: hfx_ri_update_forces,&
65 hfx_ri_update_ks
66 USE hfx_ri_kp, ONLY: hfx_ri_update_forces_kp,&
67 hfx_ri_update_ks_kp
68 USE hfx_types, ONLY: hfx_type
69 USE input_constants, ONLY: &
70 do_admm_aux_exch_func_bee, do_admm_aux_exch_func_bee_libxc, do_admm_aux_exch_func_default, &
71 do_admm_aux_exch_func_default_libxc, do_admm_aux_exch_func_none, &
72 do_admm_aux_exch_func_opt, do_admm_aux_exch_func_opt_libxc, do_admm_aux_exch_func_pbex, &
73 do_admm_aux_exch_func_pbex_libxc, do_admm_aux_exch_func_sx_libxc, &
74 do_admm_basis_projection, do_admm_charge_constrained_projection, do_admm_purify_none, &
75 do_potential_coulomb, do_potential_id, do_potential_long, do_potential_mix_cl, &
76 do_potential_mix_cl_trunc, do_potential_short, do_potential_truncated, &
77 xc_funct_no_shortcut, xc_none
78 USE input_section_types, ONLY: section_vals_duplicate,&
79 section_vals_get,&
80 section_vals_get_subs_vals,&
81 section_vals_get_subs_vals2,&
82 section_vals_remove_values,&
83 section_vals_type,&
84 section_vals_val_get,&
85 section_vals_val_set
86 USE kinds, ONLY: dp
87 USE kpoint_methods, ONLY: kpoint_initialize_mos
88 USE kpoint_transitional, ONLY: kpoint_transitional_release,&
89 set_2d_pointer
90 USE kpoint_types, ONLY: get_kpoint_info,&
91 kpoint_type
92 USE libint_2c_3c, ONLY: cutoff_screen_factor
93 USE mathlib, ONLY: erfc_cutoff
94 USE message_passing, ONLY: mp_para_env_type
95 USE molecule_types, ONLY: molecule_type
96 USE particle_types, ONLY: particle_type
97 USE paw_proj_set_types, ONLY: get_paw_proj_set,&
98 paw_proj_set_type
99 USE pw_env_types, ONLY: pw_env_get,&
100 pw_env_type
101 USE pw_poisson_types, ONLY: pw_poisson_type
102 USE pw_pool_types, ONLY: pw_pool_type
103 USE pw_types, ONLY: pw_r3d_rs_type
104 USE qs_energy_types, ONLY: qs_energy_type
105 USE qs_environment_types, ONLY: get_qs_env,&
106 qs_environment_type,&
107 set_qs_env
108 USE qs_interactions, ONLY: init_interaction_radii
109 USE qs_kind_types, ONLY: get_qs_kind,&
110 get_qs_kind_set,&
111 init_gapw_basis_set,&
112 init_gapw_nlcc,&
113 qs_kind_type
114 USE qs_ks_types, ONLY: qs_ks_env_type
115 USE qs_local_rho_types, ONLY: local_rho_set_create
116 USE qs_matrix_pools, ONLY: mpools_get
117 USE qs_mo_types, ONLY: allocate_mo_set,&
118 get_mo_set,&
119 init_mo_set,&
120 mo_set_type
121 USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type,&
122 release_neighbor_list_sets
123 USE qs_neighbor_lists, ONLY: atom2d_build,&
124 atom2d_cleanup,&
125 build_neighbor_lists,&
126 local_atoms_type,&
127 pair_radius_setup,&
128 write_neighbor_lists
129 USE qs_oce_methods, ONLY: build_oce_matrices
130 USE qs_oce_types, ONLY: allocate_oce_set,&
131 create_oce_set
132 USE qs_overlap, ONLY: build_overlap_matrix
133 USE qs_rho_atom_methods, ONLY: init_rho_atom
134 USE qs_rho_methods, ONLY: qs_rho_rebuild
135 USE qs_rho_types, ONLY: qs_rho_create,&
136 qs_rho_get,&
137 qs_rho_type
138 USE rt_propagation_types, ONLY: rt_prop_type
139 USE task_list_methods, ONLY: generate_qs_task_list
140 USE task_list_types, ONLY: allocate_task_list,&
141 deallocate_task_list
142 USE virial_types, ONLY: virial_type
143 USE xc_adiabatic_utils, ONLY: rescale_xc_potential
144#include "./base/base_uses.f90"
145
146 IMPLICIT NONE
147
148 PRIVATE
149
150 ! *** Public subroutines ***
151 PUBLIC :: hfx_ks_matrix, hfx_admm_init, aux_admm_init, create_admm_xc_section, &
152 tddft_hfx_matrix, hfx_ks_matrix_kp
153
154 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'hfx_admm_utils'
155
156CONTAINS
157
158! **************************************************************************************************
159!> \brief ...
160!> \param qs_env ...
161!> \param calculate_forces ...
162! **************************************************************************************************
163 SUBROUTINE hfx_admm_init(qs_env, calculate_forces)
164
165 TYPE(qs_environment_type), POINTER :: qs_env
166 LOGICAL, INTENT(IN), OPTIONAL :: calculate_forces
167
168 CHARACTER(LEN=*), PARAMETER :: routinen = 'hfx_admm_init'
169
170 INTEGER :: handle, ispin, n_rep_hf, nao_aux_fit, &
171 natoms, nelectron, nmo
172 LOGICAL :: calc_forces, do_kpoints, &
173 s_mstruct_changed, use_virial
174 REAL(dp) :: maxocc
175 TYPE(admm_type), POINTER :: admm_env
176 TYPE(cp_blacs_env_type), POINTER :: blacs_env
177 TYPE(cp_fm_struct_type), POINTER :: aux_fit_fm_struct
178 TYPE(cp_fm_type), POINTER :: mo_coeff_aux_fit
179 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s_aux_fit_kp
180 TYPE(dbcsr_type), POINTER :: mo_coeff_b
181 TYPE(dft_control_type), POINTER :: dft_control
182 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos, mos_aux_fit
183 TYPE(mp_para_env_type), POINTER :: para_env
184 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
185 TYPE(qs_ks_env_type), POINTER :: ks_env
186 TYPE(section_vals_type), POINTER :: hfx_sections, input, xc_section
187 TYPE(virial_type), POINTER :: virial
188
189 CALL timeset(routinen, handle)
190
191 NULLIFY (admm_env, hfx_sections, mos, mos_aux_fit, para_env, virial, &
192 mo_coeff_aux_fit, xc_section, ks_env, dft_control, input, &
193 qs_kind_set, mo_coeff_b, aux_fit_fm_struct, blacs_env)
194
195 CALL get_qs_env(qs_env, &
196 mos=mos, &
197 admm_env=admm_env, &
198 para_env=para_env, &
199 blacs_env=blacs_env, &
200 s_mstruct_changed=s_mstruct_changed, &
201 ks_env=ks_env, &
202 dft_control=dft_control, &
203 input=input, &
204 virial=virial, &
205 do_kpoints=do_kpoints)
206
207 calc_forces = .false.
208 IF (PRESENT(calculate_forces)) calc_forces = .true.
209
210 hfx_sections => section_vals_get_subs_vals(input, "DFT%XC%HF")
211
212 CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf)
213 IF (n_rep_hf > 1) &
214 cpabort("ADMM can handle only one HF section.")
215
216 IF (.NOT. ASSOCIATED(admm_env)) THEN
217 ! setup admm environment
218 CALL get_qs_env(qs_env, input=input, natom=natoms, qs_kind_set=qs_kind_set)
219 CALL get_qs_kind_set(qs_kind_set, nsgf=nao_aux_fit, basis_type="AUX_FIT")
220 CALL admm_env_create(admm_env, dft_control%admm_control, mos, para_env, natoms, nao_aux_fit)
221 CALL set_qs_env(qs_env, admm_env=admm_env)
222 xc_section => section_vals_get_subs_vals(input, "DFT%XC")
223 CALL create_admm_xc_section(x_data=qs_env%x_data, xc_section=xc_section, &
224 admm_env=admm_env)
225
226 ! Initialize the GAPW data types
227 IF (dft_control%qs_control%gapw .OR. dft_control%qs_control%gapw_xc) &
228 CALL init_admm_gapw(qs_env)
229
230 ! ADMM neighbor lists and overlap matrices
231 CALL admm_init_hamiltonians(admm_env, qs_env, "AUX_FIT")
232
233 !The aux_fit task list and densities
234 ALLOCATE (admm_env%rho_aux_fit)
235 CALL qs_rho_create(admm_env%rho_aux_fit)
236 ALLOCATE (admm_env%rho_aux_fit_buffer)
237 CALL qs_rho_create(admm_env%rho_aux_fit_buffer)
238 CALL admm_update_s_mstruct(admm_env, qs_env, "AUX_FIT")
239 IF (admm_env%do_gapw) CALL update_admm_gapw(qs_env)
240
241 !The ADMM KS matrices
242 CALL admm_alloc_ks_matrices(admm_env, qs_env)
243
244 !The aux_fit MOs and derivatives
245 ALLOCATE (mos_aux_fit(dft_control%nspins))
246 DO ispin = 1, dft_control%nspins
247 CALL get_mo_set(mo_set=mos(ispin), nmo=nmo, nelectron=nelectron, maxocc=maxocc)
248 CALL allocate_mo_set(mo_set=mos_aux_fit(ispin), &
249 nao=nao_aux_fit, &
250 nmo=nmo, &
251 nelectron=nelectron, &
252 n_el_f=real(nelectron, dp), &
253 maxocc=maxocc, &
254 flexible_electron_count=dft_control%relax_multiplicity)
255 END DO
256 admm_env%mos_aux_fit => mos_aux_fit
257
258 DO ispin = 1, dft_control%nspins
259 CALL get_mo_set(mo_set=mos(ispin), nmo=nmo)
260 CALL cp_fm_struct_create(aux_fit_fm_struct, context=blacs_env, para_env=para_env, &
261 nrow_global=nao_aux_fit, ncol_global=nmo)
262 CALL get_mo_set(mos_aux_fit(ispin), mo_coeff=mo_coeff_aux_fit, mo_coeff_b=mo_coeff_b)
263 IF (.NOT. ASSOCIATED(mo_coeff_aux_fit)) THEN
264 CALL init_mo_set(mos_aux_fit(ispin), fm_struct=aux_fit_fm_struct, &
265 name="qs_env%mo_aux_fit"//trim(adjustl(cp_to_string(ispin))))
266 END IF
267 CALL cp_fm_struct_release(aux_fit_fm_struct)
268
269 IF (.NOT. ASSOCIATED(mo_coeff_b)) THEN
270 CALL cp_fm_get_info(mos_aux_fit(ispin)%mo_coeff, ncol_global=nmo)
271 CALL dbcsr_init_p(mos_aux_fit(ispin)%mo_coeff_b)
272 CALL get_admm_env(admm_env, matrix_s_aux_fit_kp=matrix_s_aux_fit_kp)
273 CALL cp_dbcsr_m_by_n_from_row_template(mos_aux_fit(ispin)%mo_coeff_b, &
274 template=matrix_s_aux_fit_kp(1, 1)%matrix, &
275 n=nmo, sym=dbcsr_type_no_symmetry)
276 END IF
277 END DO
278
279 IF (qs_env%requires_mo_derivs) THEN
280 ALLOCATE (admm_env%mo_derivs_aux_fit(dft_control%nspins))
281 DO ispin = 1, dft_control%nspins
282 CALL get_mo_set(admm_env%mos_aux_fit(ispin), mo_coeff=mo_coeff_aux_fit)
283 CALL cp_fm_create(admm_env%mo_derivs_aux_fit(ispin), mo_coeff_aux_fit%matrix_struct)
284 END DO
285 END IF
286
287 IF (do_kpoints) THEN
288 block
289 TYPE(kpoint_type), POINTER :: kpoints
290 TYPE(mo_set_type), DIMENSION(:, :), POINTER :: mos_aux_fit_kp
291 TYPE(cp_fm_pool_p_type), DIMENSION(:), POINTER :: ao_mo_fm_pools_aux_fit
292 TYPE(cp_fm_struct_type), POINTER :: ao_ao_fm_struct
293 INTEGER :: ic, ik, ikk, is
294 INTEGER, PARAMETER :: nwork1 = 4
295 LOGICAL :: use_real_wfn
296
297 NULLIFY (ao_mo_fm_pools_aux_fit, mos_aux_fit_kp)
298
299 CALL get_qs_env(qs_env=qs_env, kpoints=kpoints)
300 CALL get_kpoint_info(kpoints, use_real_wfn=use_real_wfn)
301
302 !Test combinations of input values. So far, only ADMM2 is availavle
303 IF (.NOT. admm_env%purification_method == do_admm_purify_none) &
304 cpabort("Only ADMM_PURIFICATION_METHOD NONE implemeted for ADMM K-points")
305 IF (.NOT. (dft_control%admm_control%method == do_admm_basis_projection &
306 .OR. dft_control%admm_control%method == do_admm_charge_constrained_projection)) &
307 cpabort("Only BASIS_PROJECTION and CHARGE_CONSTRAINED_PROJECTION implemented for KP")
308 IF (admm_env%do_admms .OR. admm_env%do_admmp .OR. admm_env%do_admmq) THEN
309 IF (use_real_wfn) cpabort("Only KP-HFX ADMM2 is implemented with REAL wavefunctions")
310 END IF
311
312 CALL kpoint_initialize_mos(kpoints, admm_env%mos_aux_fit, for_aux_fit=.true.)
313
314 CALL mpools_get(kpoints%mpools_aux_fit, ao_mo_fm_pools=ao_mo_fm_pools_aux_fit)
315 DO ik = 1, SIZE(kpoints%kp_aux_env)
316 mos_aux_fit_kp => kpoints%kp_aux_env(ik)%kpoint_env%mos
317 ikk = kpoints%kp_range(1) + ik - 1
318 DO ispin = 1, SIZE(mos_aux_fit_kp, 2)
319 DO ic = 1, SIZE(mos_aux_fit_kp, 1)
320 CALL get_mo_set(mos_aux_fit_kp(ic, ispin), mo_coeff=mo_coeff_aux_fit, mo_coeff_b=mo_coeff_b)
321
322 ! no sparse matrix representation of kpoint MO vectors
323 cpassert(.NOT. ASSOCIATED(mo_coeff_b))
324
325 IF (.NOT. ASSOCIATED(mo_coeff_aux_fit)) THEN
326 CALL init_mo_set(mos_aux_fit_kp(ic, ispin), &
327 fm_pool=ao_mo_fm_pools_aux_fit(ispin)%pool, &
328 name="kpoints_"//trim(adjustl(cp_to_string(ikk)))// &
329 "%mo_aux_fit"//trim(adjustl(cp_to_string(ispin))))
330 END IF
331 END DO
332 END DO
333 END DO
334
335 ALLOCATE (admm_env%scf_work_aux_fit(nwork1))
336
337 ! create an ao_ao parallel matrix structure
338 CALL cp_fm_struct_create(ao_ao_fm_struct, context=blacs_env, para_env=para_env, &
339 nrow_global=nao_aux_fit, &
340 ncol_global=nao_aux_fit)
341
342 DO is = 1, nwork1
343 CALL cp_fm_create(admm_env%scf_work_aux_fit(is), &
344 matrix_struct=ao_ao_fm_struct, &
345 name="SCF-WORK_MATRIX-AUX-"//trim(adjustl(cp_to_string(is))))
346 END DO
347 CALL cp_fm_struct_release(ao_ao_fm_struct)
348
349 ! Create and populate the internal ADMM overlap matrices at each KP
350 CALL kpoint_calc_admm_matrices(qs_env, calc_forces)
351
352 END block
353 END IF
354
355 ELSE IF (s_mstruct_changed) THEN
356 CALL admm_init_hamiltonians(admm_env, qs_env, "AUX_FIT")
357 CALL admm_update_s_mstruct(admm_env, qs_env, "AUX_FIT")
358 CALL admm_alloc_ks_matrices(admm_env, qs_env)
359 IF (admm_env%do_gapw) CALL update_admm_gapw(qs_env)
360 IF (do_kpoints) CALL kpoint_calc_admm_matrices(qs_env, calc_forces)
361 END IF
362
363 IF (admm_env%do_gapw .AND. dft_control%do_admm_dm) THEN
364 cpabort("GAPW ADMM not implemented for MCWEENY or NONE_DM purification.")
365 END IF
366
367 !ADMMS and ADMMP stress tensors only available for close-shell systesms, because virial cannot
368 !be scaled by gsi spin component wise
369 use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
370 IF (use_virial .AND. admm_env%do_admms .AND. dft_control%nspins == 2) THEN
371 cpabort("ADMMS stress tensor is only available for closed-shell systems")
372 END IF
373 IF (use_virial .AND. admm_env%do_admmp .AND. dft_control%nspins == 2) THEN
374 cpabort("ADMMP stress tensor is only available for closed-shell systems")
375 END IF
376
377 IF (dft_control%do_admm_dm .AND. .NOT. ASSOCIATED(admm_env%admm_dm)) THEN
378 CALL admm_dm_create(admm_env%admm_dm, dft_control%admm_control, nspins=dft_control%nspins, natoms=natoms)
379 END IF
380
381 CALL timestop(handle)
382
383 END SUBROUTINE hfx_admm_init
384
385! **************************************************************************************************
386!> \brief Minimal setup routine for admm_env
387!> No forces
388!> No k-points
389!> No DFT correction terms
390!> \param qs_env ...
391!> \param mos ...
392!> \param admm_env ...
393!> \param admm_control ...
394!> \param basis_type ...
395! **************************************************************************************************
396 SUBROUTINE aux_admm_init(qs_env, mos, admm_env, admm_control, basis_type)
397
398 TYPE(qs_environment_type), POINTER :: qs_env
399 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
400 TYPE(admm_type), POINTER :: admm_env
401 TYPE(admm_control_type), POINTER :: admm_control
402 CHARACTER(LEN=*) :: basis_type
403
404 CHARACTER(LEN=*), PARAMETER :: routinen = 'aux_admm_init'
405
406 INTEGER :: handle, ispin, nao_aux_fit, natoms, &
407 nelectron, nmo
408 LOGICAL :: do_kpoints
409 REAL(dp) :: maxocc
410 TYPE(cp_blacs_env_type), POINTER :: blacs_env
411 TYPE(cp_fm_struct_type), POINTER :: aux_fit_fm_struct
412 TYPE(cp_fm_type), POINTER :: mo_coeff_aux_fit
413 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s_aux_fit_kp
414 TYPE(dbcsr_type), POINTER :: mo_coeff_b
415 TYPE(dft_control_type), POINTER :: dft_control
416 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos_aux_fit
417 TYPE(mp_para_env_type), POINTER :: para_env
418 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
419 TYPE(qs_ks_env_type), POINTER :: ks_env
420
421 CALL timeset(routinen, handle)
422
423 cpassert(.NOT. ASSOCIATED(admm_env))
424
425 CALL get_qs_env(qs_env, &
426 para_env=para_env, &
427 blacs_env=blacs_env, &
428 ks_env=ks_env, &
429 dft_control=dft_control, &
430 do_kpoints=do_kpoints)
431
432 cpassert(.NOT. do_kpoints)
433 IF (dft_control%qs_control%gapw .OR. dft_control%qs_control%gapw_xc) THEN
434 cpabort("AUX ADMM not possible with GAPW")
435 END IF
436
437 ! setup admm environment
438 CALL get_qs_env(qs_env, natom=natoms, qs_kind_set=qs_kind_set)
439 CALL get_qs_kind_set(qs_kind_set, nsgf=nao_aux_fit, basis_type=basis_type)
440 !
441 CALL admm_env_create(admm_env, admm_control, mos, para_env, natoms, nao_aux_fit)
442 ! no XC correction used
443 NULLIFY (admm_env%xc_section_aux, admm_env%xc_section_primary)
444 ! ADMM neighbor lists and overlap matrices
445 CALL admm_init_hamiltonians(admm_env, qs_env, basis_type)
446 NULLIFY (admm_env%rho_aux_fit, admm_env%rho_aux_fit_buffer)
447 !The ADMM KS matrices
448 CALL admm_alloc_ks_matrices(admm_env, qs_env)
449 !The aux_fit MOs and derivatives
450 ALLOCATE (mos_aux_fit(dft_control%nspins))
451 DO ispin = 1, dft_control%nspins
452 CALL get_mo_set(mo_set=mos(ispin), nmo=nmo, nelectron=nelectron, maxocc=maxocc)
453 CALL allocate_mo_set(mo_set=mos_aux_fit(ispin), nao=nao_aux_fit, nmo=nmo, &
454 nelectron=nelectron, n_el_f=real(nelectron, dp), &
455 maxocc=maxocc, flexible_electron_count=0.0_dp)
456 END DO
457 admm_env%mos_aux_fit => mos_aux_fit
458
459 DO ispin = 1, dft_control%nspins
460 CALL get_mo_set(mo_set=mos(ispin), nmo=nmo)
461 CALL cp_fm_struct_create(aux_fit_fm_struct, context=blacs_env, para_env=para_env, &
462 nrow_global=nao_aux_fit, ncol_global=nmo)
463 CALL get_mo_set(mos_aux_fit(ispin), mo_coeff=mo_coeff_aux_fit, mo_coeff_b=mo_coeff_b)
464 IF (.NOT. ASSOCIATED(mo_coeff_aux_fit)) THEN
465 CALL init_mo_set(mos_aux_fit(ispin), fm_struct=aux_fit_fm_struct, &
466 name="mo_aux_fit"//trim(adjustl(cp_to_string(ispin))))
467 END IF
468 CALL cp_fm_struct_release(aux_fit_fm_struct)
469
470 IF (.NOT. ASSOCIATED(mo_coeff_b)) THEN
471 CALL cp_fm_get_info(mos_aux_fit(ispin)%mo_coeff, ncol_global=nmo)
472 CALL dbcsr_init_p(mos_aux_fit(ispin)%mo_coeff_b)
473 CALL get_admm_env(admm_env, matrix_s_aux_fit_kp=matrix_s_aux_fit_kp)
474 CALL cp_dbcsr_m_by_n_from_row_template(mos_aux_fit(ispin)%mo_coeff_b, &
475 template=matrix_s_aux_fit_kp(1, 1)%matrix, &
476 n=nmo, sym=dbcsr_type_no_symmetry)
477 END IF
478 END DO
479
480 CALL timestop(handle)
481
482 END SUBROUTINE aux_admm_init
483
484! **************************************************************************************************
485!> \brief Sets up the admm_gapw env
486!> \param qs_env ...
487! **************************************************************************************************
488 SUBROUTINE init_admm_gapw(qs_env)
489
490 TYPE(qs_environment_type), POINTER :: qs_env
491
492 INTEGER :: ikind, nkind
493 TYPE(admm_gapw_r3d_rs_type), POINTER :: admm_gapw_env
494 TYPE(admm_type), POINTER :: admm_env
495 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
496 TYPE(dft_control_type), POINTER :: dft_control
497 TYPE(gto_basis_set_type), POINTER :: aux_fit_basis, aux_fit_soft_basis, &
498 orb_basis, soft_basis
499 TYPE(mp_para_env_type), POINTER :: para_env
500 TYPE(qs_kind_type), DIMENSION(:), POINTER :: admm_kind_set, qs_kind_set
501 TYPE(section_vals_type), POINTER :: input
502
503 NULLIFY (admm_kind_set, aux_fit_basis, atomic_kind_set, aux_fit_soft_basis, &
504 dft_control, input, orb_basis, para_env, qs_kind_set, soft_basis)
505
506 CALL get_qs_env(qs_env, admm_env=admm_env, &
507 atomic_kind_set=atomic_kind_set, &
508 dft_control=dft_control, &
509 input=input, &
510 para_env=para_env, &
511 qs_kind_set=qs_kind_set)
512
513 admm_env%do_gapw = .true.
514 ALLOCATE (admm_env%admm_gapw_env)
515 admm_gapw_env => admm_env%admm_gapw_env
516 NULLIFY (admm_gapw_env%local_rho_set)
517 NULLIFY (admm_gapw_env%admm_kind_set)
518 NULLIFY (admm_gapw_env%task_list)
519
520 !Create a new kind set for the ADMM stuff (paw_proj soft AUX_FIT basis, etc)
521 nkind = SIZE(qs_kind_set)
522 ALLOCATE (admm_gapw_env%admm_kind_set(nkind))
523 admm_kind_set => admm_gapw_env%admm_kind_set
524
525 !In this new kind set, we want the AUX_FIT basis to be known as ORB, such that GAPW routines work
526 DO ikind = 1, nkind
527 !copying over simple data of interest from qs_kind_set
528 admm_kind_set(ikind)%name = qs_kind_set(ikind)%name
529 admm_kind_set(ikind)%element_symbol = qs_kind_set(ikind)%element_symbol
530 admm_kind_set(ikind)%natom = qs_kind_set(ikind)%natom
531 admm_kind_set(ikind)%hard_radius = qs_kind_set(ikind)%hard_radius
532 admm_kind_set(ikind)%max_rad_local = qs_kind_set(ikind)%max_rad_local
533 admm_kind_set(ikind)%gpw_type_forced = qs_kind_set(ikind)%gpw_type_forced
534 admm_kind_set(ikind)%ngrid_rad = qs_kind_set(ikind)%ngrid_rad
535 admm_kind_set(ikind)%ngrid_ang = qs_kind_set(ikind)%ngrid_ang
536
537 !copying potentials of interest from qs_kind_set
538 IF (ASSOCIATED(qs_kind_set(ikind)%all_potential)) THEN
539 CALL copy_potential(qs_kind_set(ikind)%all_potential, admm_kind_set(ikind)%all_potential)
540 END IF
541 IF (ASSOCIATED(qs_kind_set(ikind)%gth_potential)) THEN
542 CALL copy_potential(qs_kind_set(ikind)%gth_potential, admm_kind_set(ikind)%gth_potential)
543 END IF
544 IF (ASSOCIATED(qs_kind_set(ikind)%sgp_potential)) THEN
545 CALL copy_potential(qs_kind_set(ikind)%sgp_potential, admm_kind_set(ikind)%sgp_potential)
546 END IF
547
548 NULLIFY (orb_basis)
549 CALL get_qs_kind(qs_kind_set(ikind), basis_set=aux_fit_basis, basis_type="AUX_FIT")
550 CALL copy_gto_basis_set(aux_fit_basis, orb_basis)
551 CALL add_basis_set_to_container(admm_kind_set(ikind)%basis_sets, orb_basis, "ORB")
552 END DO
553
554 !Create the corresponding soft basis set (and projectors)
555 CALL init_gapw_basis_set(admm_kind_set, dft_control%qs_control, input, &
556 modify_qs_control=.false.)
557
558 !Make sure the basis and the projectors are well initialized
559 CALL init_interaction_radii(dft_control%qs_control, admm_kind_set)
560
561 !We also init the atomic grids and harmonics
562 CALL local_rho_set_create(admm_gapw_env%local_rho_set)
563 CALL init_rho_atom(admm_gapw_env%local_rho_set%rho_atom_set, &
564 atomic_kind_set, admm_kind_set, dft_control, para_env)
565
566 !Make sure that any NLCC potential is well initialized
567 CALL init_gapw_nlcc(admm_kind_set)
568
569 !Need to have access to the soft AUX_FIT basis from the qs_env => add it to the qs_kinds
570 DO ikind = 1, nkind
571 NULLIFY (aux_fit_soft_basis)
572 CALL get_qs_kind(admm_kind_set(ikind), basis_set=soft_basis, basis_type="ORB_SOFT")
573 CALL copy_gto_basis_set(soft_basis, aux_fit_soft_basis)
574 CALL add_basis_set_to_container(qs_kind_set(ikind)%basis_sets, aux_fit_soft_basis, "AUX_FIT_SOFT")
575 END DO
576
577 END SUBROUTINE init_admm_gapw
578
579! **************************************************************************************************
580!> \brief Builds the ADMM nmeighbor lists and overlap matrix on the model of qs_energies_init_hamiltonians()
581!> \param admm_env ...
582!> \param qs_env ...
583!> \param aux_basis_type ...
584! **************************************************************************************************
585 SUBROUTINE admm_init_hamiltonians(admm_env, qs_env, aux_basis_type)
586
587 TYPE(admm_type), POINTER :: admm_env
588 TYPE(qs_environment_type), POINTER :: qs_env
589 CHARACTER(len=*) :: aux_basis_type
590
591 CHARACTER(len=*), PARAMETER :: routinen = 'admm_init_hamiltonians'
592
593 INTEGER :: handle, hfx_pot, ikind, nkind
594 LOGICAL :: do_kpoints, mic, molecule_only
595 LOGICAL, ALLOCATABLE, DIMENSION(:) :: aux_fit_present, orb_present
596 REAL(dp) :: eps_schwarz, omega, pdist, roperator, &
597 subcells
598 REAL(dp), ALLOCATABLE, DIMENSION(:) :: aux_fit_radius, orb_radius
599 REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: pair_radius
600 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
601 TYPE(cell_type), POINTER :: cell
602 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s_aux_fit_kp, &
603 matrix_s_aux_fit_vs_orb_kp
604 TYPE(dft_control_type), POINTER :: dft_control
605 TYPE(distribution_1d_type), POINTER :: distribution_1d
606 TYPE(distribution_2d_type), POINTER :: distribution_2d
607 TYPE(gto_basis_set_type), POINTER :: aux_fit_basis_set, orb_basis_set
608 TYPE(kpoint_type), POINTER :: kpoints
609 TYPE(local_atoms_type), ALLOCATABLE, DIMENSION(:) :: atom2d
610 TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
611 TYPE(mp_para_env_type), POINTER :: para_env
612 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
613 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
614 TYPE(qs_ks_env_type), POINTER :: ks_env
615 TYPE(section_vals_type), POINTER :: hfx_sections, neighbor_list_section
616
617 NULLIFY (particle_set, cell, kpoints, distribution_1d, distribution_2d, molecule_set, &
618 atomic_kind_set, dft_control, neighbor_list_section, aux_fit_basis_set, orb_basis_set, &
619 ks_env, para_env, qs_kind_set, matrix_s_aux_fit_kp, matrix_s_aux_fit_vs_orb_kp)
620
621 CALL timeset(routinen, handle)
622
623 CALL get_qs_env(qs_env, nkind=nkind, particle_set=particle_set, cell=cell, kpoints=kpoints, &
624 local_particles=distribution_1d, distribution_2d=distribution_2d, &
625 molecule_set=molecule_set, atomic_kind_set=atomic_kind_set, do_kpoints=do_kpoints, &
626 dft_control=dft_control, para_env=para_env, qs_kind_set=qs_kind_set)
627 ALLOCATE (orb_present(nkind), aux_fit_present(nkind))
628 ALLOCATE (orb_radius(nkind), aux_fit_radius(nkind), pair_radius(nkind, nkind))
629 aux_fit_radius(:) = 0.0_dp
630
631 molecule_only = .false.
632 IF (dft_control%qs_control%do_kg) molecule_only = .true.
633 mic = molecule_only
634 IF (kpoints%nkp > 0) THEN
635 mic = .false.
636 ELSEIF (dft_control%qs_control%semi_empirical) THEN
637 mic = .true.
638 END IF
639
640 pdist = dft_control%qs_control%pairlist_radius
641
642 CALL section_vals_val_get(qs_env%input, "DFT%SUBCELLS", r_val=subcells)
643 neighbor_list_section => section_vals_get_subs_vals(qs_env%input, "DFT%PRINT%NEIGHBOR_LISTS")
644
645 ALLOCATE (atom2d(nkind))
646 CALL atom2d_build(atom2d, distribution_1d, distribution_2d, atomic_kind_set, &
647 molecule_set, molecule_only, particle_set=particle_set)
648
649 DO ikind = 1, nkind
650 CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set, basis_type="ORB")
651 IF (ASSOCIATED(orb_basis_set)) THEN
652 orb_present(ikind) = .true.
653 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, kind_radius=orb_radius(ikind))
654 ELSE
655 orb_present(ikind) = .false.
656 END IF
657
658 CALL get_qs_kind(qs_kind_set(ikind), basis_set=aux_fit_basis_set, basis_type=aux_basis_type)
659 IF (ASSOCIATED(aux_fit_basis_set)) THEN
660 aux_fit_present(ikind) = .true.
661 CALL get_gto_basis_set(gto_basis_set=aux_fit_basis_set, kind_radius=aux_fit_radius(ikind))
662 ELSE
663 aux_fit_present(ikind) = .false.
664 END IF
665 END DO
666
667 IF (pdist < 0.0_dp) THEN
668 pdist = max(plane_distance(1, 0, 0, cell), &
669 plane_distance(0, 1, 0, cell), &
670 plane_distance(0, 0, 1, cell))
671 END IF
672
673 !In case of K-points, we need to add the HFX potential range to sab_aux_fit, because it is used
674 !to populate AUX density and KS matrices
675 roperator = 0.0_dp
676 IF (do_kpoints) THEN
677 hfx_sections => section_vals_get_subs_vals(qs_env%input, "DFT%XC%HF")
678 CALL section_vals_val_get(hfx_sections, "INTERACTION_POTENTIAL%POTENTIAL_TYPE", i_val=hfx_pot)
679
680 SELECT CASE (hfx_pot)
681 CASE (do_potential_id)
682 roperator = 0.0_dp
683 CASE (do_potential_truncated)
684 CALL section_vals_val_get(hfx_sections, "INTERACTION_POTENTIAL%CUTOFF_RADIUS", r_val=roperator)
685 CASE (do_potential_mix_cl_trunc)
686 CALL section_vals_val_get(hfx_sections, "INTERACTION_POTENTIAL%CUTOFF_RADIUS", r_val=roperator)
687 CASE (do_potential_short)
688 CALL section_vals_val_get(hfx_sections, "INTERACTION_POTENTIAL%OMEGA", r_val=omega)
689 CALL section_vals_val_get(hfx_sections, "SCREENING%EPS_SCHWARZ", r_val=eps_schwarz)
690 CALL erfc_cutoff(eps_schwarz, omega, roperator)
691 CASE DEFAULT
692 cpabort("HFX potential not available for K-points (NYI)")
693 END SELECT
694 END IF
695
696 CALL pair_radius_setup(aux_fit_present, aux_fit_present, aux_fit_radius, aux_fit_radius, pair_radius, pdist)
697 pair_radius = pair_radius + cutoff_screen_factor*roperator
698 CALL build_neighbor_lists(admm_env%sab_aux_fit, particle_set, atom2d, cell, pair_radius, &
699 mic=mic, molecular=molecule_only, subcells=subcells, nlname="sab_aux_fit")
700 CALL build_neighbor_lists(admm_env%sab_aux_fit_asymm, particle_set, atom2d, cell, pair_radius, &
701 mic=mic, symmetric=.false., molecular=molecule_only, subcells=subcells, &
702 nlname="sab_aux_fit_asymm")
703 CALL pair_radius_setup(aux_fit_present, orb_present, aux_fit_radius, orb_radius, pair_radius)
704 CALL build_neighbor_lists(admm_env%sab_aux_fit_vs_orb, particle_set, atom2d, cell, pair_radius, &
705 mic=mic, symmetric=.false., molecular=molecule_only, subcells=subcells, &
706 nlname="sab_aux_fit_vs_orb")
707
708 CALL write_neighbor_lists(admm_env%sab_aux_fit, particle_set, cell, para_env, neighbor_list_section, &
709 "/SAB_AUX_FIT", "sab_aux_fit", "AUX_FIT_ORBITAL AUX_FIT_ORBITAL")
710 CALL write_neighbor_lists(admm_env%sab_aux_fit_vs_orb, particle_set, cell, para_env, neighbor_list_section, &
711 "/SAB_AUX_FIT_VS_ORB", "sab_aux_fit_vs_orb", "ORBITAL AUX_FIT_ORBITAL")
712
713 CALL atom2d_cleanup(atom2d)
714
715 !The ADMM overlap matrices (initially in qs_core_hamiltonian.F)
716 CALL get_qs_env(qs_env, ks_env=ks_env)
717
718 CALL kpoint_transitional_release(admm_env%matrix_s_aux_fit)
719 CALL build_overlap_matrix(ks_env, matrixkp_s=matrix_s_aux_fit_kp, &
720 matrix_name="AUX_FIT_OVERLAP", &
721 basis_type_a=aux_basis_type, &
722 basis_type_b=aux_basis_type, &
723 sab_nl=admm_env%sab_aux_fit)
724 CALL set_2d_pointer(admm_env%matrix_s_aux_fit, matrix_s_aux_fit_kp)
725 CALL kpoint_transitional_release(admm_env%matrix_s_aux_fit_vs_orb)
726 CALL build_overlap_matrix(ks_env, matrixkp_s=matrix_s_aux_fit_vs_orb_kp, &
727 matrix_name="MIXED_OVERLAP", &
728 basis_type_a=aux_basis_type, &
729 basis_type_b="ORB", &
730 sab_nl=admm_env%sab_aux_fit_vs_orb)
731 CALL set_2d_pointer(admm_env%matrix_s_aux_fit_vs_orb, matrix_s_aux_fit_vs_orb_kp)
732
733 CALL timestop(handle)
734
735 END SUBROUTINE admm_init_hamiltonians
736
737! **************************************************************************************************
738!> \brief Updates the ADMM task_list and density based on the model of qs_env_update_s_mstruct()
739!> \param admm_env ...
740!> \param qs_env ...
741!> \param aux_basis_type ...
742! **************************************************************************************************
743 SUBROUTINE admm_update_s_mstruct(admm_env, qs_env, aux_basis_type)
744
745 TYPE(admm_type), POINTER :: admm_env
746 TYPE(qs_environment_type), POINTER :: qs_env
747 CHARACTER(len=*) :: aux_basis_type
748
749 CHARACTER(len=*), PARAMETER :: routinen = 'admm_update_s_mstruct'
750
751 INTEGER :: handle
752 LOGICAL :: skip_load_balance_distributed
753 TYPE(dft_control_type), POINTER :: dft_control
754 TYPE(qs_ks_env_type), POINTER :: ks_env
755
756 NULLIFY (ks_env, dft_control)
757
758 CALL timeset(routinen, handle)
759
760 CALL get_qs_env(qs_env, ks_env=ks_env, dft_control=dft_control)
761
762 !The aux_fit task_list
763 skip_load_balance_distributed = dft_control%qs_control%skip_load_balance_distributed
764 IF (ASSOCIATED(admm_env%task_list_aux_fit)) CALL deallocate_task_list(admm_env%task_list_aux_fit)
765 CALL allocate_task_list(admm_env%task_list_aux_fit)
766 CALL generate_qs_task_list(ks_env, admm_env%task_list_aux_fit, &
767 reorder_rs_grid_ranks=.false., soft_valid=.false., &
768 basis_type=aux_basis_type, &
769 skip_load_balance_distributed=skip_load_balance_distributed, &
770 sab_orb_external=admm_env%sab_aux_fit)
771
772 !The aux_fit densities
773 CALL qs_rho_rebuild(admm_env%rho_aux_fit, qs_env=qs_env, admm=.true.)
774 CALL qs_rho_rebuild(admm_env%rho_aux_fit_buffer, qs_env=qs_env, admm=.true.)
775
776 CALL timestop(handle)
777
778 END SUBROUTINE admm_update_s_mstruct
779
780! **************************************************************************************************
781!> \brief Update the admm_gapw_env internals to the current qs_env (i.e. atomic positions)
782!> \param qs_env ...
783! **************************************************************************************************
784 SUBROUTINE update_admm_gapw(qs_env)
785
786 TYPE(qs_environment_type), POINTER :: qs_env
787
788 CHARACTER(len=*), PARAMETER :: routinen = 'update_admm_gapw'
789
790 INTEGER :: handle, ikind, nkind
791 LOGICAL :: paw_atom
792 LOGICAL, ALLOCATABLE, DIMENSION(:) :: aux_present, oce_present
793 REAL(dp) :: subcells
794 REAL(dp), ALLOCATABLE, DIMENSION(:) :: aux_radius, oce_radius
795 REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: pair_radius
796 TYPE(admm_gapw_r3d_rs_type), POINTER :: admm_gapw_env
797 TYPE(admm_type), POINTER :: admm_env
798 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
799 TYPE(cell_type), POINTER :: cell
800 TYPE(dft_control_type), POINTER :: dft_control
801 TYPE(distribution_1d_type), POINTER :: distribution_1d
802 TYPE(distribution_2d_type), POINTER :: distribution_2d
803 TYPE(gto_basis_set_type), POINTER :: aux_fit_basis
804 TYPE(local_atoms_type), ALLOCATABLE, DIMENSION(:) :: atom2d
805 TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
806 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
807 POINTER :: sap_oce
808 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
809 TYPE(paw_proj_set_type), POINTER :: paw_proj
810 TYPE(qs_kind_type), DIMENSION(:), POINTER :: admm_kind_set, qs_kind_set
811 TYPE(qs_ks_env_type), POINTER :: ks_env
812
813 NULLIFY (ks_env, qs_kind_set, admm_kind_set, aux_fit_basis, cell, distribution_1d)
814 NULLIFY (distribution_2d, paw_proj, particle_set, molecule_set, admm_env, admm_gapw_env)
815 NULLIFY (dft_control, atomic_kind_set, sap_oce)
816
817 CALL timeset(routinen, handle)
818
819 CALL get_qs_env(qs_env, ks_env=ks_env, qs_kind_set=qs_kind_set, admm_env=admm_env, &
820 dft_control=dft_control)
821 admm_gapw_env => admm_env%admm_gapw_env
822 admm_kind_set => admm_gapw_env%admm_kind_set
823 nkind = SIZE(qs_kind_set)
824
825 !Update the task lisft for the AUX_FIT_SOFT basis
826 IF (ASSOCIATED(admm_gapw_env%task_list)) CALL deallocate_task_list(admm_gapw_env%task_list)
827 CALL allocate_task_list(admm_gapw_env%task_list)
828
829 !note: we set soft_valid to .FALSE. want to use AUX_FIT_SOFT and not the normal ORB SOFT basis
830 CALL generate_qs_task_list(ks_env, admm_gapw_env%task_list, reorder_rs_grid_ranks=.false., &
831 soft_valid=.false., basis_type="AUX_FIT_SOFT", &
832 skip_load_balance_distributed=dft_control%qs_control%skip_load_balance_distributed, &
833 sab_orb_external=admm_env%sab_aux_fit)
834
835 !Update the precomputed oce integrals
836 !a sap_oce neighbor list is required => build it here
837 ALLOCATE (aux_present(nkind), oce_present(nkind))
838 aux_present = .false.; oce_present = .false.
839 ALLOCATE (aux_radius(nkind), oce_radius(nkind))
840 aux_radius = 0.0_dp; oce_radius = 0.0_dp
841
842 DO ikind = 1, nkind
843 CALL get_qs_kind(qs_kind_set(ikind), basis_set=aux_fit_basis, basis_type="AUX_FIT")
844 IF (ASSOCIATED(aux_fit_basis)) THEN
845 aux_present(ikind) = .true.
846 CALL get_gto_basis_set(aux_fit_basis, kind_radius=aux_radius(ikind))
847 END IF
848
849 !note: get oce info from admm_kind_set
850 CALL get_qs_kind(admm_kind_set(ikind), paw_atom=paw_atom, paw_proj_set=paw_proj)
851 IF (paw_atom) THEN
852 oce_present(ikind) = .true.
853 CALL get_paw_proj_set(paw_proj, rcprj=oce_radius(ikind))
854 END IF
855 END DO
856
857 ALLOCATE (pair_radius(nkind, nkind))
858 pair_radius = 0.0_dp
859 CALL pair_radius_setup(aux_present, oce_present, aux_radius, oce_radius, pair_radius)
860
861 CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set, cell=cell, &
862 distribution_2d=distribution_2d, local_particles=distribution_1d, &
863 particle_set=particle_set, molecule_set=molecule_set)
864 CALL section_vals_val_get(qs_env%input, "DFT%SUBCELLS", r_val=subcells)
865
866 ALLOCATE (atom2d(nkind))
867 CALL atom2d_build(atom2d, distribution_1d, distribution_2d, atomic_kind_set, &
868 molecule_set, .false., particle_set)
869 CALL build_neighbor_lists(sap_oce, particle_set, atom2d, cell, pair_radius, &
870 subcells=subcells, operator_type="ABBA", nlname="AUX_PAW-PRJ")
871 CALL atom2d_cleanup(atom2d)
872
873 !actually compute the oce matrices
874 CALL create_oce_set(admm_gapw_env%oce)
875 CALL allocate_oce_set(admm_gapw_env%oce, nkind)
876
877 !always compute the derivative, cheap anyways
878 CALL build_oce_matrices(admm_gapw_env%oce%intac, calculate_forces=.true., nder=1, &
879 qs_kind_set=admm_kind_set, particle_set=particle_set, &
880 sap_oce=sap_oce, eps_fit=dft_control%qs_control%gapw_control%eps_fit)
881
882 CALL release_neighbor_list_sets(sap_oce)
883
884 CALL timestop(handle)
885
886 END SUBROUTINE update_admm_gapw
887
888! **************************************************************************************************
889!> \brief Allocates the various ADMM KS matrices
890!> \param admm_env ...
891!> \param qs_env ...
892! **************************************************************************************************
893 SUBROUTINE admm_alloc_ks_matrices(admm_env, qs_env)
894
895 TYPE(admm_type), POINTER :: admm_env
896 TYPE(qs_environment_type), POINTER :: qs_env
897
898 CHARACTER(len=*), PARAMETER :: routinen = 'admm_alloc_ks_matrices'
899
900 INTEGER :: handle, ic, ispin
901 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks_aux_fit_dft_kp, &
902 matrix_ks_aux_fit_hfx_kp, &
903 matrix_ks_aux_fit_kp, &
904 matrix_s_aux_fit_kp
905 TYPE(dft_control_type), POINTER :: dft_control
906
907 NULLIFY (dft_control, matrix_s_aux_fit_kp, matrix_ks_aux_fit_kp, matrix_ks_aux_fit_dft_kp, matrix_ks_aux_fit_hfx_kp)
908
909 CALL timeset(routinen, handle)
910
911 CALL get_qs_env(qs_env, dft_control=dft_control)
912 CALL get_admm_env(admm_env, matrix_s_aux_fit_kp=matrix_s_aux_fit_kp)
913
914 CALL kpoint_transitional_release(admm_env%matrix_ks_aux_fit)
915 CALL kpoint_transitional_release(admm_env%matrix_ks_aux_fit_dft)
916 CALL kpoint_transitional_release(admm_env%matrix_ks_aux_fit_hfx)
917
918 CALL dbcsr_allocate_matrix_set(matrix_ks_aux_fit_kp, dft_control%nspins, dft_control%nimages)
919 CALL dbcsr_allocate_matrix_set(matrix_ks_aux_fit_dft_kp, dft_control%nspins, dft_control%nimages)
920 CALL dbcsr_allocate_matrix_set(matrix_ks_aux_fit_hfx_kp, dft_control%nspins, dft_control%nimages)
921
922 DO ispin = 1, dft_control%nspins
923 DO ic = 1, dft_control%nimages
924 ALLOCATE (matrix_ks_aux_fit_kp(ispin, ic)%matrix)
925 CALL dbcsr_create(matrix_ks_aux_fit_kp(ispin, ic)%matrix, template=matrix_s_aux_fit_kp(1, ic)%matrix, &
926 name="KOHN-SHAM_MATRIX for ADMM")
927 CALL cp_dbcsr_alloc_block_from_nbl(matrix_ks_aux_fit_kp(ispin, ic)%matrix, admm_env%sab_aux_fit)
928 CALL dbcsr_set(matrix_ks_aux_fit_kp(ispin, ic)%matrix, 0.0_dp)
929
930 ALLOCATE (matrix_ks_aux_fit_dft_kp(ispin, ic)%matrix)
931 CALL dbcsr_create(matrix_ks_aux_fit_dft_kp(ispin, ic)%matrix, template=matrix_s_aux_fit_kp(1, 1)%matrix, &
932 name="KOHN-SHAM_MATRIX for ADMM")
933 CALL cp_dbcsr_alloc_block_from_nbl(matrix_ks_aux_fit_dft_kp(ispin, ic)%matrix, admm_env%sab_aux_fit)
934 CALL dbcsr_set(matrix_ks_aux_fit_dft_kp(ispin, ic)%matrix, 0.0_dp)
935
936 ALLOCATE (matrix_ks_aux_fit_hfx_kp(ispin, ic)%matrix)
937 CALL dbcsr_create(matrix_ks_aux_fit_hfx_kp(ispin, ic)%matrix, template=matrix_s_aux_fit_kp(1, 1)%matrix, &
938 name="KOHN-SHAM_MATRIX for ADMM")
939 CALL cp_dbcsr_alloc_block_from_nbl(matrix_ks_aux_fit_hfx_kp(ispin, ic)%matrix, admm_env%sab_aux_fit)
940 CALL dbcsr_set(matrix_ks_aux_fit_hfx_kp(ispin, ic)%matrix, 0.0_dp)
941 END DO
942 END DO
943
944 CALL set_admm_env(admm_env, &
945 matrix_ks_aux_fit_kp=matrix_ks_aux_fit_kp, &
946 matrix_ks_aux_fit_dft_kp=matrix_ks_aux_fit_dft_kp, &
947 matrix_ks_aux_fit_hfx_kp=matrix_ks_aux_fit_hfx_kp)
948
949 CALL timestop(handle)
950
951 END SUBROUTINE admm_alloc_ks_matrices
952
953! **************************************************************************************************
954!> \brief Add the HFX K-point contribution to the real-space Hamiltonians
955!> \param qs_env ...
956!> \param matrix_ks ...
957!> \param energy ...
958!> \param calculate_forces ...
959! **************************************************************************************************
960 SUBROUTINE hfx_ks_matrix_kp(qs_env, matrix_ks, energy, calculate_forces)
961 TYPE(qs_environment_type), POINTER :: qs_env
962 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks
963 TYPE(qs_energy_type), POINTER :: energy
964 LOGICAL, INTENT(in) :: calculate_forces
965
966 CHARACTER(LEN=*), PARAMETER :: routinen = 'hfx_ks_matrix_kp'
967
968 INTEGER :: handle, img, irep, ispin, n_rep_hf, &
969 nimages, nspins
970 LOGICAL :: do_adiabatic_rescaling, &
971 s_mstruct_changed, use_virial
972 REAL(dp) :: eh1, ehfx, eold
973 REAL(dp), ALLOCATABLE, DIMENSION(:) :: hf_energy
974 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks_aux_fit_im, matrix_ks_im
975 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_h, matrix_ks_aux_fit_hfx_kp, &
976 matrix_ks_aux_fit_kp, matrix_ks_orb, &
977 rho_ao_orb
978 TYPE(dft_control_type), POINTER :: dft_control
979 TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data
980 TYPE(mp_para_env_type), POINTER :: para_env
981 TYPE(pw_env_type), POINTER :: pw_env
982 TYPE(pw_poisson_type), POINTER :: poisson_env
983 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
984 TYPE(qs_rho_type), POINTER :: rho_orb
985 TYPE(section_vals_type), POINTER :: adiabatic_rescaling_section, &
986 hfx_sections, input
987 TYPE(virial_type), POINTER :: virial
988
989 CALL timeset(routinen, handle)
990
991 NULLIFY (auxbas_pw_pool, dft_control, hfx_sections, input, &
992 para_env, poisson_env, pw_env, virial, matrix_ks_im, &
993 matrix_ks_orb, rho_ao_orb, matrix_h, matrix_ks_aux_fit_kp, &
994 matrix_ks_aux_fit_im, matrix_ks_aux_fit_hfx_kp)
995
996 CALL get_qs_env(qs_env=qs_env, &
997 dft_control=dft_control, &
998 input=input, &
999 matrix_h_kp=matrix_h, &
1000 para_env=para_env, &
1001 pw_env=pw_env, &
1002 virial=virial, &
1003 matrix_ks_im=matrix_ks_im, &
1004 s_mstruct_changed=s_mstruct_changed, &
1005 x_data=x_data)
1006
1007 ! No RTP
1008 IF (qs_env%run_rtp) cpabort("No RTP implementation with K-points HFX")
1009
1010 ! No adiabatic rescaling
1011 adiabatic_rescaling_section => section_vals_get_subs_vals(input, "DFT%XC%ADIABATIC_RESCALING")
1012 CALL section_vals_get(adiabatic_rescaling_section, explicit=do_adiabatic_rescaling)
1013 IF (do_adiabatic_rescaling) cpabort("No adiabatic rescaling implementation with K-points HFX")
1014
1015 IF (dft_control%do_admm) THEN
1016 CALL get_admm_env(qs_env%admm_env, matrix_ks_aux_fit_kp=matrix_ks_aux_fit_kp, &
1017 matrix_ks_aux_fit_im=matrix_ks_aux_fit_im, &
1018 matrix_ks_aux_fit_hfx_kp=matrix_ks_aux_fit_hfx_kp)
1019 END IF
1020
1021 nspins = dft_control%nspins
1022 nimages = dft_control%nimages
1023
1024 use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
1025 IF (use_virial .AND. calculate_forces) virial%pv_fock_4c = 0.0_dp
1026
1027 hfx_sections => section_vals_get_subs_vals(input, "DFT%XC%HF")
1028 CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf)
1029
1030 ! *** Initialize the auxiliary ks matrix to zero if required
1031 IF (dft_control%do_admm) THEN
1032 DO ispin = 1, nspins
1033 DO img = 1, nimages
1034 CALL dbcsr_set(matrix_ks_aux_fit_kp(ispin, img)%matrix, 0.0_dp)
1035 END DO
1036 END DO
1037 END IF
1038 DO ispin = 1, nspins
1039 DO img = 1, nimages
1040 CALL dbcsr_set(matrix_ks(ispin, img)%matrix, 0.0_dp)
1041 END DO
1042 END DO
1043
1044 ALLOCATE (hf_energy(n_rep_hf))
1045
1046 eold = 0.0_dp
1047
1048 DO irep = 1, n_rep_hf
1049
1050 ! fetch the correct matrices for normal HFX or ADMM
1051 IF (dft_control%do_admm) THEN
1052 CALL get_admm_env(qs_env%admm_env, matrix_ks_aux_fit_kp=matrix_ks_orb, rho_aux_fit=rho_orb)
1053 ELSE
1054 CALL get_qs_env(qs_env=qs_env, matrix_ks_kp=matrix_ks_orb, rho=rho_orb)
1055 END IF
1056 CALL qs_rho_get(rho_struct=rho_orb, rho_ao_kp=rho_ao_orb)
1057
1058 ! Finally the real hfx calulation
1059 ehfx = 0.0_dp
1060
1061 IF (.NOT. x_data(irep, 1)%do_hfx_ri) THEN
1062 cpabort("Only RI-HFX is implemented for K-points")
1063 END IF
1064
1065 CALL hfx_ri_update_ks_kp(qs_env, x_data(irep, 1)%ri_data, matrix_ks_orb, ehfx, &
1066 rho_ao_orb, s_mstruct_changed, nspins, &
1067 x_data(irep, 1)%general_parameter%fraction)
1068
1069 IF (calculate_forces) THEN
1070 !Scale auxiliary density matrix for ADMMP (see Merlot2014) with gsi(ispin) to scale force
1071 IF (dft_control%do_admm) THEN
1072 CALL scale_dm(qs_env, rho_ao_orb, scale_back=.false.)
1073 END IF
1074
1075 CALL hfx_ri_update_forces_kp(qs_env, x_data(irep, 1)%ri_data, nspins, &
1076 x_data(irep, 1)%general_parameter%fraction, &
1077 rho_ao_orb, use_virial=use_virial)
1078
1079 IF (dft_control%do_admm) THEN
1080 CALL scale_dm(qs_env, rho_ao_orb, scale_back=.true.)
1081 END IF
1082 END IF
1083
1084 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, poisson_env=poisson_env)
1085 eh1 = ehfx - eold
1086 CALL pw_hfx(qs_env, eh1, hfx_sections, poisson_env, auxbas_pw_pool, irep)
1087 eold = ehfx
1088
1089 END DO
1090
1091 ! *** Set the total HFX energy
1092 energy%ex = ehfx
1093
1094 ! *** Add Core-Hamiltonian-Matrix ***
1095 DO ispin = 1, nspins
1096 DO img = 1, nimages
1097 CALL dbcsr_add(matrix_ks(ispin, img)%matrix, matrix_h(1, img)%matrix, &
1098 1.0_dp, 1.0_dp)
1099 END DO
1100 END DO
1101 IF (use_virial .AND. calculate_forces) THEN
1102 virial%pv_exx = virial%pv_exx - virial%pv_fock_4c
1103 virial%pv_virial = virial%pv_virial - virial%pv_fock_4c
1104 virial%pv_calculate = .false.
1105 END IF
1106
1107 !update the hfx aux_fit matrix
1108 IF (dft_control%do_admm) THEN
1109 DO ispin = 1, nspins
1110 DO img = 1, nimages
1111 CALL dbcsr_add(matrix_ks_aux_fit_hfx_kp(ispin, img)%matrix, matrix_ks_aux_fit_kp(ispin, img)%matrix, &
1112 0.0_dp, 1.0_dp)
1113 END DO
1114 END DO
1115 END IF
1116
1117 CALL timestop(handle)
1118
1119 END SUBROUTINE hfx_ks_matrix_kp
1120
1121! **************************************************************************************************
1122!> \brief Add the hfx contributions to the Hamiltonian
1123!>
1124!> \param qs_env ...
1125!> \param matrix_ks ...
1126!> \param rho ...
1127!> \param energy ...
1128!> \param calculate_forces ...
1129!> \param just_energy ...
1130!> \param v_rspace_new ...
1131!> \param v_tau_rspace ...
1132!> \par History
1133!> refactoring 03-2011 [MI]
1134! **************************************************************************************************
1135
1136 SUBROUTINE hfx_ks_matrix(qs_env, matrix_ks, rho, energy, calculate_forces, &
1137 just_energy, v_rspace_new, v_tau_rspace)
1138
1139 TYPE(qs_environment_type), POINTER :: qs_env
1140 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks
1141 TYPE(qs_rho_type), POINTER :: rho
1142 TYPE(qs_energy_type), POINTER :: energy
1143 LOGICAL, INTENT(in) :: calculate_forces, just_energy
1144 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: v_rspace_new, v_tau_rspace
1145
1146 CHARACTER(LEN=*), PARAMETER :: routinen = 'hfx_ks_matrix'
1147
1148 INTEGER :: handle, img, irep, ispin, mspin, &
1149 n_rep_hf, nimages, ns, nspins
1150 LOGICAL :: distribute_fock_matrix, &
1151 do_adiabatic_rescaling, &
1152 hfx_treat_lsd_in_core, &
1153 s_mstruct_changed, use_virial
1154 REAL(dp) :: eh1, ehfx, ehfxrt, eold
1155 REAL(dp), ALLOCATABLE, DIMENSION(:) :: hf_energy
1156 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks_1d, matrix_ks_aux_fit, &
1157 matrix_ks_aux_fit_hfx, matrix_ks_aux_fit_im, matrix_ks_im, rho_ao_1d, rho_ao_resp
1158 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_h, matrix_h_im, matrix_ks_orb, &
1159 rho_ao_orb
1160 TYPE(dft_control_type), POINTER :: dft_control
1161 TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data
1162 TYPE(mo_set_type), DIMENSION(:), POINTER :: mo_array
1163 TYPE(mp_para_env_type), POINTER :: para_env
1164 TYPE(pw_env_type), POINTER :: pw_env
1165 TYPE(pw_poisson_type), POINTER :: poisson_env
1166 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1167 TYPE(qs_rho_type), POINTER :: rho_orb
1168 TYPE(rt_prop_type), POINTER :: rtp
1169 TYPE(section_vals_type), POINTER :: adiabatic_rescaling_section, &
1170 hfx_sections, input
1171 TYPE(virial_type), POINTER :: virial
1172
1173 CALL timeset(routinen, handle)
1174
1175 NULLIFY (auxbas_pw_pool, dft_control, hfx_sections, input, &
1176 para_env, poisson_env, pw_env, virial, matrix_ks_im, &
1177 matrix_ks_orb, rho_ao_orb, matrix_h, matrix_h_im, matrix_ks_aux_fit, &
1178 matrix_ks_aux_fit_im, matrix_ks_aux_fit_hfx)
1179
1180 CALL get_qs_env(qs_env=qs_env, &
1181 dft_control=dft_control, &
1182 input=input, &
1183 matrix_h_kp=matrix_h, &
1184 matrix_h_im_kp=matrix_h_im, &
1185 para_env=para_env, &
1186 pw_env=pw_env, &
1187 virial=virial, &
1188 matrix_ks_im=matrix_ks_im, &
1189 s_mstruct_changed=s_mstruct_changed, &
1190 x_data=x_data)
1191
1192 IF (dft_control%do_admm) THEN
1193 CALL get_admm_env(qs_env%admm_env, mos_aux_fit=mo_array, matrix_ks_aux_fit=matrix_ks_aux_fit, &
1194 matrix_ks_aux_fit_im=matrix_ks_aux_fit_im, matrix_ks_aux_fit_hfx=matrix_ks_aux_fit_hfx)
1195 ELSE
1196 CALL get_qs_env(qs_env=qs_env, mos=mo_array)
1197 END IF
1198
1199 nspins = dft_control%nspins
1200 nimages = dft_control%nimages
1201
1202 use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
1203
1204 IF (use_virial .AND. calculate_forces) virial%pv_fock_4c = 0.0_dp
1205
1206 hfx_sections => section_vals_get_subs_vals(input, "DFT%XC%HF")
1207 CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf)
1208 CALL section_vals_val_get(hfx_sections, "TREAT_LSD_IN_CORE", l_val=hfx_treat_lsd_in_core, &
1209 i_rep_section=1)
1210 adiabatic_rescaling_section => section_vals_get_subs_vals(input, "DFT%XC%ADIABATIC_RESCALING")
1211 CALL section_vals_get(adiabatic_rescaling_section, explicit=do_adiabatic_rescaling)
1212
1213 ! *** Initialize the auxiliary ks matrix to zero if required
1214 IF (dft_control%do_admm) THEN
1215 DO ispin = 1, nspins
1216 CALL dbcsr_set(matrix_ks_aux_fit(ispin)%matrix, 0.0_dp)
1217 END DO
1218 END IF
1219 DO ispin = 1, nspins
1220 DO img = 1, nimages
1221 CALL dbcsr_set(matrix_ks(ispin, img)%matrix, 0.0_dp)
1222 END DO
1223 END DO
1224
1225 CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf)
1226
1227 ALLOCATE (hf_energy(n_rep_hf))
1228
1229 eold = 0.0_dp
1230
1231 DO irep = 1, n_rep_hf
1232 ! Remember: Vhfx is added, energy is calclulated from total Vhfx,
1233 ! so energy of last iteration is correct
1234
1235 IF (do_adiabatic_rescaling .AND. hfx_treat_lsd_in_core) &
1236 cpabort("HFX_TREAT_LSD_IN_CORE not implemented for adiabatically rescaled hybrids")
1237 ! everything is calculated with adiabatic rescaling but the potential is not added in a first step
1238 distribute_fock_matrix = .NOT. do_adiabatic_rescaling
1239
1240 mspin = 1
1241 IF (hfx_treat_lsd_in_core) mspin = nspins
1242
1243 ! fetch the correct matrices for normal HFX or ADMM
1244 IF (dft_control%do_admm) THEN
1245 CALL get_admm_env(qs_env%admm_env, matrix_ks_aux_fit=matrix_ks_1d, rho_aux_fit=rho_orb)
1246 ns = SIZE(matrix_ks_1d)
1247 matrix_ks_orb(1:ns, 1:1) => matrix_ks_1d(1:ns)
1248 ELSE
1249 CALL get_qs_env(qs_env=qs_env, matrix_ks_kp=matrix_ks_orb, rho=rho_orb)
1250 END IF
1251 CALL qs_rho_get(rho_struct=rho_orb, rho_ao_kp=rho_ao_orb)
1252 ! Finally the real hfx calulation
1253 ehfx = 0.0_dp
1254
1255 IF (x_data(irep, 1)%do_hfx_ri) THEN
1256
1257 CALL hfx_ri_update_ks(qs_env, x_data(irep, 1)%ri_data, matrix_ks_orb, ehfx, &
1258 mo_array, rho_ao_orb, &
1259 s_mstruct_changed, nspins, &
1260 x_data(irep, 1)%general_parameter%fraction)
1261 IF (dft_control%do_admm) THEN
1262 !for ADMMS, we need the exchange matrix k(d) for both spins
1263 DO ispin = 1, nspins
1264 CALL dbcsr_copy(matrix_ks_aux_fit_hfx(ispin)%matrix, matrix_ks_orb(ispin, 1)%matrix, &
1265 name="HF exch. part of matrix_ks_aux_fit for ADMMS")
1266 END DO
1267 END IF
1268
1269 ELSE
1270
1271 DO ispin = 1, mspin
1272 CALL integrate_four_center(qs_env, x_data, matrix_ks_orb, eh1, rho_ao_orb, hfx_sections, &
1273 para_env, s_mstruct_changed, irep, distribute_fock_matrix, &
1274 ispin=ispin)
1275 ehfx = ehfx + eh1
1276 END DO
1277 END IF
1278
1279 IF (calculate_forces .AND. .NOT. do_adiabatic_rescaling) THEN
1280 !Scale auxiliary density matrix for ADMMP (see Merlot2014) with gsi(ispin) to scale force
1281 IF (dft_control%do_admm) THEN
1282 CALL scale_dm(qs_env, rho_ao_orb, scale_back=.false.)
1283 END IF
1284 NULLIFY (rho_ao_resp)
1285
1286 IF (x_data(irep, 1)%do_hfx_ri) THEN
1287
1288 CALL hfx_ri_update_forces(qs_env, x_data(irep, 1)%ri_data, nspins, &
1289 x_data(irep, 1)%general_parameter%fraction, &
1290 rho_ao=rho_ao_orb, mos=mo_array, &
1291 rho_ao_resp=rho_ao_resp, &
1292 use_virial=use_virial)
1293
1294 ELSE
1295
1296 CALL derivatives_four_center(qs_env, rho_ao_orb, rho_ao_resp, hfx_sections, &
1297 para_env, irep, use_virial)
1298
1299 END IF
1300
1301 !Scale auxiliary density matrix for ADMMP back with 1/gsi(ispin)
1302 IF (dft_control%do_admm) THEN
1303 CALL scale_dm(qs_env, rho_ao_orb, scale_back=.true.)
1304 END IF
1305 END IF
1306
1307 !! If required, the calculation of the forces will be done later with adiabatic rescaling
1308 IF (do_adiabatic_rescaling) hf_energy(irep) = ehfx
1309
1310 ! special case RTP/EMD we have a full complex density and HFX has a contribution from the imaginary part
1311 ehfxrt = 0.0_dp
1312 IF (qs_env%run_rtp) THEN
1313
1314 CALL get_qs_env(qs_env=qs_env, rtp=rtp)
1315 DO ispin = 1, nspins
1316 CALL dbcsr_set(matrix_ks_im(ispin)%matrix, 0.0_dp)
1317 END DO
1318 IF (dft_control%do_admm) THEN
1319 ! matrix_ks_orb => matrix_ks_aux_fit_im
1320 ns = SIZE(matrix_ks_aux_fit_im)
1321 matrix_ks_orb(1:ns, 1:1) => matrix_ks_aux_fit_im(1:ns)
1322 DO ispin = 1, nspins
1323 CALL dbcsr_set(matrix_ks_aux_fit_im(ispin)%matrix, 0.0_dp)
1324 END DO
1325 ELSE
1326 ! matrix_ks_orb => matrix_ks_im
1327 ns = SIZE(matrix_ks_im)
1328 matrix_ks_orb(1:ns, 1:1) => matrix_ks_im(1:ns)
1329 END IF
1330
1331 CALL qs_rho_get(rho_orb, rho_ao_im=rho_ao_1d)
1332 ns = SIZE(rho_ao_1d)
1333 rho_ao_orb(1:ns, 1:1) => rho_ao_1d(1:ns)
1334
1335 ehfxrt = 0.0_dp
1336
1337 IF (x_data(irep, 1)%do_hfx_ri) THEN
1338 CALL hfx_ri_update_ks(qs_env, x_data(irep, 1)%ri_data, matrix_ks_orb, ehfx, &
1339 mo_array, rho_ao_orb, &
1340 .false., nspins, &
1341 x_data(irep, 1)%general_parameter%fraction)
1342 IF (dft_control%do_admm) THEN
1343 !for ADMMS, we need the exchange matrix k(d) for both spins
1344 DO ispin = 1, nspins
1345 CALL dbcsr_copy(matrix_ks_aux_fit_hfx(ispin)%matrix, matrix_ks_orb(ispin, 1)%matrix, &
1346 name="HF exch. part of matrix_ks_aux_fit for ADMMS")
1347 END DO
1348 END IF
1349
1350 ELSE
1351 DO ispin = 1, mspin
1352 CALL integrate_four_center(qs_env, x_data, matrix_ks_orb, eh1, rho_ao_orb, hfx_sections, &
1353 para_env, .false., irep, distribute_fock_matrix, &
1354 ispin=ispin)
1355 ehfxrt = ehfxrt + eh1
1356 END DO
1357 END IF
1358
1359 IF (calculate_forces .AND. .NOT. do_adiabatic_rescaling) THEN
1360 NULLIFY (rho_ao_resp)
1361
1362 IF (x_data(irep, 1)%do_hfx_ri) THEN
1363
1364 CALL hfx_ri_update_forces(qs_env, x_data(irep, 1)%ri_data, nspins, &
1365 x_data(irep, 1)%general_parameter%fraction, &
1366 rho_ao=rho_ao_orb, mos=mo_array, &
1367 use_virial=use_virial)
1368
1369 ELSE
1370 CALL derivatives_four_center(qs_env, rho_ao_orb, rho_ao_resp, hfx_sections, &
1371 para_env, irep, use_virial)
1372 END IF
1373 END IF
1374
1375 !! If required, the calculation of the forces will be done later with adiabatic rescaling
1376 IF (do_adiabatic_rescaling) hf_energy(irep) = ehfx + ehfxrt
1377
1378 IF (dft_control%rtp_control%velocity_gauge) THEN
1379 cpassert(ASSOCIATED(matrix_h_im))
1380 DO ispin = 1, nspins
1381 CALL dbcsr_add(matrix_ks_im(ispin)%matrix, matrix_h_im(1, 1)%matrix, &
1382 1.0_dp, 1.0_dp)
1383 END DO
1384 END IF
1385
1386 END IF
1387
1388 IF (.NOT. qs_env%run_rtp) THEN
1389 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
1390 poisson_env=poisson_env)
1391 eh1 = ehfx - eold
1392 CALL pw_hfx(qs_env, eh1, hfx_sections, poisson_env, auxbas_pw_pool, irep)
1393 eold = ehfx
1394 END IF
1395
1396 END DO
1397
1398 ! *** Set the total HFX energy
1399 energy%ex = ehfx + ehfxrt
1400
1401 ! *** Add Core-Hamiltonian-Matrix ***
1402 DO ispin = 1, nspins
1403 DO img = 1, nimages
1404 CALL dbcsr_add(matrix_ks(ispin, img)%matrix, matrix_h(1, img)%matrix, &
1405 1.0_dp, 1.0_dp)
1406 END DO
1407 END DO
1408 IF (use_virial .AND. calculate_forces) THEN
1409 virial%pv_exx = virial%pv_exx - virial%pv_fock_4c
1410 virial%pv_virial = virial%pv_virial - virial%pv_fock_4c
1411 virial%pv_calculate = .false.
1412 END IF
1413
1414 !! If we perform adiabatic rescaling we are now able to rescale the xc-potential
1415 IF (do_adiabatic_rescaling) THEN
1416 CALL rescale_xc_potential(qs_env, matrix_ks, rho, energy, v_rspace_new, v_tau_rspace, &
1417 hf_energy, just_energy, calculate_forces, use_virial)
1418 END IF ! do_adiabatic_rescaling
1419
1420 !update the hfx aux_fit matrixIF (dft_control%do_admm) THEN
1421 IF (dft_control%do_admm) THEN
1422 DO ispin = 1, nspins
1423 CALL dbcsr_add(matrix_ks_aux_fit_hfx(ispin)%matrix, matrix_ks_aux_fit(ispin)%matrix, &
1424 0.0_dp, 1.0_dp)
1425 END DO
1426 END IF
1427
1428 CALL timestop(handle)
1429
1430 END SUBROUTINE hfx_ks_matrix
1431
1432! **************************************************************************************************
1433!> \brief This routine modifies the xc section depending on the potential type
1434!> used for the HF exchange and the resulting correction term. Currently
1435!> three types of corrections are implemented:
1436!>
1437!> coulomb: Ex,hf = Ex,hf' + (PBEx-PBEx')
1438!> shortrange: Ex,hf = Ex,hf' + (XWPBEX-XWPBEX')
1439!> truncated: Ex,hf = Ex,hf' + ( (XWPBEX0-PBE_HOLE_TC_LR) -(XWPBEX0-PBE_HOLE_TC_LR)' )
1440!>
1441!> with ' denoting the auxiliary basis set and
1442!>
1443!> PBEx: PBE exchange functional
1444!> XWPBEX: PBE exchange hole for short-range potential (erfc(omega*r)/r)
1445!> XWPBEX0: PBE exchange hole for standard coulomb potential
1446!> PBE_HOLE_TC_LR: PBE exchange hole for longrange truncated coulomb potential
1447!>
1448!> Above explanation is correct for the deafult case. If a specific functional is requested
1449!> for the correction term (cfun), we get
1450!> Ex,hf = Ex,hf' + (cfun-cfun')
1451!> for all cases of operators.
1452!>
1453!> \param x_data ...
1454!> \param xc_section the original xc_section
1455!> \param admm_env the ADMM environment
1456!> \par History
1457!> 12.2009 created [Manuel Guidon]
1458!> 05.2021 simplify for case of no correction [JGH]
1459!> \author Manuel Guidon
1460! **************************************************************************************************
1461 SUBROUTINE create_admm_xc_section(x_data, xc_section, admm_env)
1462 TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data
1463 TYPE(section_vals_type), POINTER :: xc_section
1464 TYPE(admm_type), POINTER :: admm_env
1465
1466 LOGICAL, PARAMETER :: debug_functional = .false.
1467#if defined (__LIBXC)
1468 REAL(kind=dp), PARAMETER :: x_factor_c = 0.930525736349100025_dp
1469#endif
1470
1471 CHARACTER(LEN=20) :: name_x_func
1472 INTEGER :: hfx_potential_type, ifun, iounit, nfun
1473 LOGICAL :: funct_found
1474 REAL(dp) :: cutoff_radius, hfx_fraction, omega, &
1475 scale_coulomb, scale_longrange, scale_x
1476 TYPE(cp_logger_type), POINTER :: logger
1477 TYPE(section_vals_type), POINTER :: xc_fun, xc_fun_section
1478
1479 logger => cp_get_default_logger()
1480 NULLIFY (admm_env%xc_section_aux, admm_env%xc_section_primary)
1481
1482 !! ** Duplicate existing xc-section
1483 CALL section_vals_duplicate(xc_section, admm_env%xc_section_aux)
1484 CALL section_vals_duplicate(xc_section, admm_env%xc_section_primary)
1485 !** Now modify the auxiliary basis
1486 !** First remove all functionals
1487 xc_fun_section => section_vals_get_subs_vals(admm_env%xc_section_aux, "XC_FUNCTIONAL")
1488
1489 !* Overwrite possible shortcut
1490 CALL section_vals_val_set(xc_fun_section, "_SECTION_PARAMETERS_", &
1491 i_val=xc_funct_no_shortcut)
1492
1493 !** Get number of Functionals in the list
1494 ifun = 0
1495 nfun = 0
1496 DO
1497 ifun = ifun + 1
1498 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1499 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1500 nfun = nfun + 1
1501 END DO
1502
1503 ifun = 0
1504 DO ifun = 1, nfun
1505 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=1)
1506 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1507 CALL section_vals_remove_values(xc_fun)
1508 END DO
1509
1510 IF (ASSOCIATED(x_data)) THEN
1511 hfx_potential_type = x_data(1, 1)%potential_parameter%potential_type
1512 hfx_fraction = x_data(1, 1)%general_parameter%fraction
1513 ELSE
1514 cpwarn("ADMM requested without a DFT%XC%HF section. It will be ignored for the SCF.")
1515 admm_env%aux_exch_func = do_admm_aux_exch_func_none
1516 END IF
1517
1518 !in case of no admm exchange corr., no auxiliary exchange functional needed
1519 IF (admm_env%aux_exch_func == do_admm_aux_exch_func_none) THEN
1520 CALL section_vals_val_set(xc_fun_section, "_SECTION_PARAMETERS_", &
1521 i_val=xc_none)
1522 hfx_fraction = 0.0_dp
1523 ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_default) THEN
1524 ! default PBE Functional
1525 !! ** Add functionals evaluated with auxiliary basis
1526 SELECT CASE (hfx_potential_type)
1527 CASE (do_potential_coulomb)
1528 CALL section_vals_val_set(xc_fun_section, "PBE%_SECTION_PARAMETERS_", &
1529 l_val=.true.)
1530 CALL section_vals_val_set(xc_fun_section, "PBE%SCALE_X", &
1531 r_val=-hfx_fraction)
1532 CALL section_vals_val_set(xc_fun_section, "PBE%SCALE_C", &
1533 r_val=0.0_dp)
1534 CASE (do_potential_short)
1535 omega = x_data(1, 1)%potential_parameter%omega
1536 CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1537 l_val=.true.)
1538 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1539 r_val=-hfx_fraction)
1540 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1541 r_val=0.0_dp)
1542 CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1543 r_val=omega)
1544 CASE (do_potential_truncated)
1545 cutoff_radius = x_data(1, 1)%potential_parameter%cutoff_radius
1546 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%_SECTION_PARAMETERS_", &
1547 l_val=.true.)
1548 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1549 r_val=hfx_fraction)
1550 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
1551 r_val=cutoff_radius)
1552 CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1553 l_val=.true.)
1554 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1555 r_val=0.0_dp)
1556 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1557 r_val=-hfx_fraction)
1558 CASE (do_potential_long)
1559 omega = x_data(1, 1)%potential_parameter%omega
1560 CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1561 l_val=.true.)
1562 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1563 r_val=hfx_fraction)
1564 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1565 r_val=-hfx_fraction)
1566 CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1567 r_val=omega)
1568 CASE (do_potential_mix_cl)
1569 omega = x_data(1, 1)%potential_parameter%omega
1570 scale_coulomb = x_data(1, 1)%potential_parameter%scale_coulomb
1571 scale_longrange = x_data(1, 1)%potential_parameter%scale_longrange
1572 CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1573 l_val=.true.)
1574 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1575 r_val=hfx_fraction*scale_longrange)
1576 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1577 r_val=-hfx_fraction*(scale_longrange + scale_coulomb))
1578 CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1579 r_val=omega)
1580 CASE (do_potential_mix_cl_trunc)
1581 omega = x_data(1, 1)%potential_parameter%omega
1582 cutoff_radius = x_data(1, 1)%potential_parameter%cutoff_radius
1583 scale_coulomb = x_data(1, 1)%potential_parameter%scale_coulomb
1584 scale_longrange = x_data(1, 1)%potential_parameter%scale_longrange
1585 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%_SECTION_PARAMETERS_", &
1586 l_val=.true.)
1587 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1588 r_val=hfx_fraction*(scale_longrange + scale_coulomb))
1589 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
1590 r_val=cutoff_radius)
1591 CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1592 l_val=.true.)
1593 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1594 r_val=hfx_fraction*scale_longrange)
1595 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1596 r_val=-hfx_fraction*(scale_longrange + scale_coulomb))
1597 CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1598 r_val=omega)
1599 CASE DEFAULT
1600 cpabort("Unknown potential operator!")
1601 END SELECT
1602
1603 !** Now modify the functionals for the primary basis
1604 xc_fun_section => section_vals_get_subs_vals(admm_env%xc_section_primary, "XC_FUNCTIONAL")
1605 !* Overwrite possible shortcut
1606 CALL section_vals_val_set(xc_fun_section, "_SECTION_PARAMETERS_", &
1607 i_val=xc_funct_no_shortcut)
1608
1609 SELECT CASE (hfx_potential_type)
1610 CASE (do_potential_coulomb)
1611 ifun = 0
1612 funct_found = .false.
1613 DO
1614 ifun = ifun + 1
1615 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1616 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1617 IF (xc_fun%section%name == "PBE") THEN
1618 funct_found = .true.
1619 END IF
1620 END DO
1621 IF (.NOT. funct_found) THEN
1622 CALL section_vals_val_set(xc_fun_section, "PBE%_SECTION_PARAMETERS_", &
1623 l_val=.true.)
1624 CALL section_vals_val_set(xc_fun_section, "PBE%SCALE_X", &
1625 r_val=hfx_fraction)
1626 CALL section_vals_val_set(xc_fun_section, "PBE%SCALE_C", &
1627 r_val=0.0_dp)
1628 ELSE
1629 CALL section_vals_val_get(xc_fun_section, "PBE%SCALE_X", &
1630 r_val=scale_x)
1631 scale_x = scale_x + hfx_fraction
1632 CALL section_vals_val_set(xc_fun_section, "PBE%SCALE_X", &
1633 r_val=scale_x)
1634 END IF
1635 CASE (do_potential_short)
1636 omega = x_data(1, 1)%potential_parameter%omega
1637 ifun = 0
1638 funct_found = .false.
1639 DO
1640 ifun = ifun + 1
1641 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1642 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1643 IF (xc_fun%section%name == "XWPBE") THEN
1644 funct_found = .true.
1645 END IF
1646 END DO
1647 IF (.NOT. funct_found) THEN
1648 CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1649 l_val=.true.)
1650 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1651 r_val=hfx_fraction)
1652 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1653 r_val=0.0_dp)
1654 CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1655 r_val=omega)
1656 ELSE
1657 CALL section_vals_val_get(xc_fun_section, "XWPBE%SCALE_X", &
1658 r_val=scale_x)
1659 scale_x = scale_x + hfx_fraction
1660 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1661 r_val=scale_x)
1662 END IF
1663 CASE (do_potential_long)
1664 omega = x_data(1, 1)%potential_parameter%omega
1665 ifun = 0
1666 funct_found = .false.
1667 DO
1668 ifun = ifun + 1
1669 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1670 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1671 IF (xc_fun%section%name == "XWPBE") THEN
1672 funct_found = .true.
1673 END IF
1674 END DO
1675 IF (.NOT. funct_found) THEN
1676 CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1677 l_val=.true.)
1678 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1679 r_val=-hfx_fraction)
1680 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1681 r_val=hfx_fraction)
1682 CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1683 r_val=omega)
1684 ELSE
1685 CALL section_vals_val_get(xc_fun_section, "XWPBE%SCALE_X", &
1686 r_val=scale_x)
1687 scale_x = scale_x - hfx_fraction
1688 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1689 r_val=scale_x)
1690 CALL section_vals_val_get(xc_fun_section, "XWPBE%SCALE_X0", &
1691 r_val=scale_x)
1692 scale_x = scale_x + hfx_fraction
1693 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1694 r_val=scale_x)
1695
1696 CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1697 r_val=omega)
1698 END IF
1699 CASE (do_potential_truncated)
1700 cutoff_radius = x_data(1, 1)%potential_parameter%cutoff_radius
1701 ifun = 0
1702 funct_found = .false.
1703 DO
1704 ifun = ifun + 1
1705 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1706 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1707 IF (xc_fun%section%name == "PBE_HOLE_T_C_LR") THEN
1708 funct_found = .true.
1709 END IF
1710 END DO
1711 IF (.NOT. funct_found) THEN
1712 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%_SECTION_PARAMETERS_", &
1713 l_val=.true.)
1714 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1715 r_val=-hfx_fraction)
1716 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
1717 r_val=cutoff_radius)
1718 ELSE
1719 CALL section_vals_val_get(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1720 r_val=scale_x)
1721 scale_x = scale_x - hfx_fraction
1722 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1723 r_val=scale_x)
1724 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
1725 r_val=cutoff_radius)
1726 END IF
1727 ifun = 0
1728 funct_found = .false.
1729 DO
1730 ifun = ifun + 1
1731 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1732 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1733 IF (xc_fun%section%name == "XWPBE") THEN
1734 funct_found = .true.
1735 END IF
1736 END DO
1737 IF (.NOT. funct_found) THEN
1738 CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1739 l_val=.true.)
1740 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1741 r_val=hfx_fraction)
1742 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1743 r_val=0.0_dp)
1744
1745 ELSE
1746 CALL section_vals_val_get(xc_fun_section, "XWPBE%SCALE_X0", &
1747 r_val=scale_x)
1748 scale_x = scale_x + hfx_fraction
1749 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1750 r_val=scale_x)
1751 END IF
1752 CASE (do_potential_mix_cl_trunc)
1753 cutoff_radius = x_data(1, 1)%potential_parameter%cutoff_radius
1754 omega = x_data(1, 1)%potential_parameter%omega
1755 scale_coulomb = x_data(1, 1)%potential_parameter%scale_coulomb
1756 scale_longrange = x_data(1, 1)%potential_parameter%scale_longrange
1757 ifun = 0
1758 funct_found = .false.
1759 DO
1760 ifun = ifun + 1
1761 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1762 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1763 IF (xc_fun%section%name == "PBE_HOLE_T_C_LR") THEN
1764 funct_found = .true.
1765 END IF
1766 END DO
1767 IF (.NOT. funct_found) THEN
1768 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%_SECTION_PARAMETERS_", &
1769 l_val=.true.)
1770 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1771 r_val=-hfx_fraction*(scale_coulomb + scale_longrange))
1772 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
1773 r_val=cutoff_radius)
1774
1775 ELSE
1776 CALL section_vals_val_get(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1777 r_val=scale_x)
1778 scale_x = scale_x - hfx_fraction*(scale_coulomb + scale_longrange)
1779 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1780 r_val=scale_x)
1781 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
1782 r_val=cutoff_radius)
1783 END IF
1784 ifun = 0
1785 funct_found = .false.
1786 DO
1787 ifun = ifun + 1
1788 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1789 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1790 IF (xc_fun%section%name == "XWPBE") THEN
1791 funct_found = .true.
1792 END IF
1793 END DO
1794 IF (.NOT. funct_found) THEN
1795 CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1796 l_val=.true.)
1797 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1798 r_val=hfx_fraction*(scale_coulomb + scale_longrange))
1799 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1800 r_val=-hfx_fraction*scale_longrange)
1801 CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1802 r_val=omega)
1803
1804 ELSE
1805 CALL section_vals_val_get(xc_fun_section, "XWPBE%SCALE_X0", &
1806 r_val=scale_x)
1807 scale_x = scale_x + hfx_fraction*(scale_coulomb + scale_longrange)
1808 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1809 r_val=scale_x)
1810 CALL section_vals_val_get(xc_fun_section, "XWPBE%SCALE_X", &
1811 r_val=scale_x)
1812 scale_x = scale_x - hfx_fraction*scale_longrange
1813 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1814 r_val=scale_x)
1815
1816 CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1817 r_val=omega)
1818 END IF
1819 CASE (do_potential_mix_cl)
1820 omega = x_data(1, 1)%potential_parameter%omega
1821 scale_coulomb = x_data(1, 1)%potential_parameter%scale_coulomb
1822 scale_longrange = x_data(1, 1)%potential_parameter%scale_longrange
1823 ifun = 0
1824 funct_found = .false.
1825 DO
1826 ifun = ifun + 1
1827 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1828 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1829 IF (xc_fun%section%name == "XWPBE") THEN
1830 funct_found = .true.
1831 END IF
1832 END DO
1833 IF (.NOT. funct_found) THEN
1834 CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1835 l_val=.true.)
1836 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1837 r_val=hfx_fraction*(scale_coulomb + scale_longrange))
1838 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1839 r_val=-hfx_fraction*scale_longrange)
1840 CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1841 r_val=omega)
1842
1843 ELSE
1844 CALL section_vals_val_get(xc_fun_section, "XWPBE%SCALE_X0", &
1845 r_val=scale_x)
1846 scale_x = scale_x + hfx_fraction*(scale_coulomb + scale_longrange)
1847 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1848 r_val=scale_x)
1849
1850 CALL section_vals_val_get(xc_fun_section, "XWPBE%SCALE_X", &
1851 r_val=scale_x)
1852 scale_x = scale_x - hfx_fraction*scale_longrange
1853 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1854 r_val=scale_x)
1855
1856 CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1857 r_val=omega)
1858 END IF
1859 END SELECT
1860 ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_default_libxc) THEN
1861 ! default PBE Functional
1862 !! ** Add functionals evaluated with auxiliary basis
1863#if defined (__LIBXC)
1864 SELECT CASE (hfx_potential_type)
1865 CASE (do_potential_coulomb)
1866 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
1867 l_val=.true.)
1868 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
1869 r_val=-hfx_fraction)
1870 CASE (do_potential_short)
1871 omega = x_data(1, 1)%potential_parameter%omega
1872 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
1873 l_val=.true.)
1874 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
1875 r_val=-hfx_fraction)
1876 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
1877 r_val=omega)
1878 CASE (do_potential_truncated)
1879 cutoff_radius = x_data(1, 1)%potential_parameter%cutoff_radius
1880 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%_SECTION_PARAMETERS_", &
1881 l_val=.true.)
1882 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1883 r_val=hfx_fraction)
1884 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
1885 r_val=cutoff_radius)
1886 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
1887 l_val=.true.)
1888 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
1889 r_val=-hfx_fraction)
1890 CASE (do_potential_long)
1891 omega = x_data(1, 1)%potential_parameter%omega
1892 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
1893 l_val=.true.)
1894 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
1895 r_val=hfx_fraction)
1896 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
1897 r_val=omega)
1898 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
1899 l_val=.true.)
1900 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
1901 r_val=-hfx_fraction)
1902 CASE (do_potential_mix_cl)
1903 omega = x_data(1, 1)%potential_parameter%omega
1904 scale_coulomb = x_data(1, 1)%potential_parameter%scale_coulomb
1905 scale_longrange = x_data(1, 1)%potential_parameter%scale_longrange
1906 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
1907 l_val=.true.)
1908 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
1909 r_val=hfx_fraction*scale_longrange)
1910 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
1911 r_val=omega)
1912 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
1913 l_val=.true.)
1914 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
1915 r_val=-hfx_fraction*(scale_longrange + scale_coulomb))
1916 CASE (do_potential_mix_cl_trunc)
1917 omega = x_data(1, 1)%potential_parameter%omega
1918 cutoff_radius = x_data(1, 1)%potential_parameter%cutoff_radius
1919 scale_coulomb = x_data(1, 1)%potential_parameter%scale_coulomb
1920 scale_longrange = x_data(1, 1)%potential_parameter%scale_longrange
1921 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%_SECTION_PARAMETERS_", &
1922 l_val=.true.)
1923 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1924 r_val=hfx_fraction*(scale_longrange + scale_coulomb))
1925 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
1926 r_val=cutoff_radius)
1927 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
1928 l_val=.true.)
1929 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
1930 r_val=hfx_fraction*scale_longrange)
1931 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
1932 r_val=omega)
1933 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
1934 l_val=.true.)
1935 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
1936 r_val=-hfx_fraction*(scale_longrange + scale_coulomb))
1937 CASE DEFAULT
1938 cpabort("Unknown potential operator!")
1939 END SELECT
1940
1941 !** Now modify the functionals for the primary basis
1942 xc_fun_section => section_vals_get_subs_vals(admm_env%xc_section_primary, "XC_FUNCTIONAL")
1943 !* Overwrite possible shortcut
1944 CALL section_vals_val_set(xc_fun_section, "_SECTION_PARAMETERS_", &
1945 i_val=xc_funct_no_shortcut)
1946
1947 SELECT CASE (hfx_potential_type)
1948 CASE (do_potential_coulomb)
1949 ifun = 0
1950 funct_found = .false.
1951 DO
1952 ifun = ifun + 1
1953 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1954 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1955 IF (xc_fun%section%name == "GGA_X_PBE") THEN
1956 funct_found = .true.
1957 END IF
1958 END DO
1959 IF (.NOT. funct_found) THEN
1960 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
1961 l_val=.true.)
1962 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
1963 r_val=hfx_fraction)
1964 ELSE
1965 CALL section_vals_val_get(xc_fun_section, "GGA_X_PBE%SCALE", &
1966 r_val=scale_x)
1967 scale_x = scale_x + hfx_fraction
1968 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
1969 r_val=scale_x)
1970 END IF
1971 CASE (do_potential_short)
1972 omega = x_data(1, 1)%potential_parameter%omega
1973 ifun = 0
1974 funct_found = .false.
1975 DO
1976 ifun = ifun + 1
1977 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1978 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1979 IF (xc_fun%section%name == "GGA_X_WPBEH") THEN
1980 funct_found = .true.
1981 END IF
1982 END DO
1983 IF (.NOT. funct_found) THEN
1984 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
1985 l_val=.true.)
1986 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
1987 r_val=hfx_fraction)
1988 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
1989 r_val=omega)
1990 ELSE
1991 CALL section_vals_val_get(xc_fun_section, "GGA_X_WPBEH%SCALE", &
1992 r_val=scale_x)
1993 scale_x = scale_x + hfx_fraction
1994 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
1995 r_val=scale_x)
1996 END IF
1997 CASE (do_potential_long)
1998 omega = x_data(1, 1)%potential_parameter%omega
1999 ifun = 0
2000 funct_found = .false.
2001 DO
2002 ifun = ifun + 1
2003 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2004 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2005 IF (xc_fun%section%name == "GGA_X_WPBEH") THEN
2006 funct_found = .true.
2007 END IF
2008 END DO
2009 IF (.NOT. funct_found) THEN
2010 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
2011 l_val=.true.)
2012 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2013 r_val=-hfx_fraction)
2014 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
2015 r_val=omega)
2016 ELSE
2017 CALL section_vals_val_get(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2018 r_val=scale_x)
2019 scale_x = scale_x - hfx_fraction
2020 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2021 r_val=scale_x)
2022
2023 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
2024 r_val=omega)
2025 END IF
2026 ifun = 0
2027 funct_found = .false.
2028 DO
2029 ifun = ifun + 1
2030 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2031 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2032 IF (xc_fun%section%name == "GGA_X_PBE") THEN
2033 funct_found = .true.
2034 END IF
2035 END DO
2036 IF (.NOT. funct_found) THEN
2037 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
2038 l_val=.true.)
2039 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
2040 r_val=hfx_fraction)
2041 ELSE
2042 CALL section_vals_val_get(xc_fun_section, "GGA_X_PBE%SCALE", &
2043 r_val=scale_x)
2044 scale_x = scale_x + hfx_fraction
2045 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
2046 r_val=scale_x)
2047 END IF
2048 CASE (do_potential_truncated)
2049 cutoff_radius = x_data(1, 1)%potential_parameter%cutoff_radius
2050 ifun = 0
2051 funct_found = .false.
2052 DO
2053 ifun = ifun + 1
2054 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2055 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2056 IF (xc_fun%section%name == "PBE_HOLE_T_C_LR") THEN
2057 funct_found = .true.
2058 END IF
2059 END DO
2060 IF (.NOT. funct_found) THEN
2061 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%_SECTION_PARAMETERS_", &
2062 l_val=.true.)
2063 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
2064 r_val=-hfx_fraction)
2065 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
2066 r_val=cutoff_radius)
2067
2068 ELSE
2069 CALL section_vals_val_get(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
2070 r_val=scale_x)
2071 scale_x = scale_x - hfx_fraction
2072 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
2073 r_val=scale_x)
2074 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
2075 r_val=cutoff_radius)
2076 END IF
2077 ifun = 0
2078 funct_found = .false.
2079 DO
2080 ifun = ifun + 1
2081 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2082 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2083 IF (xc_fun%section%name == "GGA_X_PBE") THEN
2084 funct_found = .true.
2085 END IF
2086 END DO
2087 IF (.NOT. funct_found) THEN
2088 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
2089 l_val=.true.)
2090 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
2091 r_val=hfx_fraction)
2092
2093 ELSE
2094 CALL section_vals_val_get(xc_fun_section, "GGA_X_PBE%SCALE", &
2095 r_val=scale_x)
2096 scale_x = scale_x + hfx_fraction
2097 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
2098 r_val=scale_x)
2099 END IF
2100 CASE (do_potential_mix_cl_trunc)
2101 cutoff_radius = x_data(1, 1)%potential_parameter%cutoff_radius
2102 omega = x_data(1, 1)%potential_parameter%omega
2103 scale_coulomb = x_data(1, 1)%potential_parameter%scale_coulomb
2104 scale_longrange = x_data(1, 1)%potential_parameter%scale_longrange
2105 ifun = 0
2106 funct_found = .false.
2107 DO
2108 ifun = ifun + 1
2109 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2110 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2111 IF (xc_fun%section%name == "PBE_HOLE_T_C_LR") THEN
2112 funct_found = .true.
2113 END IF
2114 END DO
2115 IF (.NOT. funct_found) THEN
2116 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%_SECTION_PARAMETERS_", &
2117 l_val=.true.)
2118 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
2119 r_val=-hfx_fraction*(scale_coulomb + scale_longrange))
2120 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
2121 r_val=cutoff_radius)
2122
2123 ELSE
2124 CALL section_vals_val_get(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
2125 r_val=scale_x)
2126 scale_x = scale_x - hfx_fraction*(scale_coulomb + scale_longrange)
2127 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
2128 r_val=scale_x)
2129 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
2130 r_val=cutoff_radius)
2131 END IF
2132 ifun = 0
2133 funct_found = .false.
2134 DO
2135 ifun = ifun + 1
2136 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2137 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2138 IF (xc_fun%section%name == "GGA_X_WPBEH") THEN
2139 funct_found = .true.
2140 END IF
2141 END DO
2142 IF (.NOT. funct_found) THEN
2143 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
2144 l_val=.true.)
2145 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2146 r_val=-hfx_fraction*scale_longrange)
2147 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
2148 r_val=omega)
2149
2150 ELSE
2151 CALL section_vals_val_get(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2152 r_val=scale_x)
2153 scale_x = scale_x - hfx_fraction*scale_longrange
2154 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2155 r_val=scale_x)
2156
2157 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
2158 r_val=omega)
2159 END IF
2160 ifun = 0
2161 funct_found = .false.
2162 DO
2163 ifun = ifun + 1
2164 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2165 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2166 IF (xc_fun%section%name == "GGA_X_PBE") THEN
2167 funct_found = .true.
2168 END IF
2169 END DO
2170 IF (.NOT. funct_found) THEN
2171 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
2172 l_val=.true.)
2173 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
2174 r_val=hfx_fraction*(scale_coulomb + scale_longrange))
2175 ELSE
2176 CALL section_vals_val_get(xc_fun_section, "GGA_X_PBE%SCALE", &
2177 r_val=scale_x)
2178 scale_x = scale_x + hfx_fraction*(scale_coulomb + scale_longrange)
2179 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
2180 r_val=scale_x)
2181 END IF
2182 CASE (do_potential_mix_cl)
2183 omega = x_data(1, 1)%potential_parameter%omega
2184 scale_coulomb = x_data(1, 1)%potential_parameter%scale_coulomb
2185 scale_longrange = x_data(1, 1)%potential_parameter%scale_longrange
2186 ifun = 0
2187 funct_found = .false.
2188 DO
2189 ifun = ifun + 1
2190 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2191 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2192 IF (xc_fun%section%name == "GGA_X_WPBEH") THEN
2193 funct_found = .true.
2194 END IF
2195 END DO
2196 IF (.NOT. funct_found) THEN
2197 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
2198 l_val=.true.)
2199 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2200 r_val=-hfx_fraction*scale_longrange)
2201 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
2202 r_val=omega)
2203
2204 ELSE
2205 CALL section_vals_val_get(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2206 r_val=scale_x)
2207 scale_x = scale_x - hfx_fraction*scale_longrange
2208 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2209 r_val=scale_x)
2210
2211 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
2212 r_val=omega)
2213 END IF
2214 ifun = 0
2215 funct_found = .false.
2216 DO
2217 ifun = ifun + 1
2218 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2219 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2220 IF (xc_fun%section%name == "GGA_X_PBE") THEN
2221 funct_found = .true.
2222 END IF
2223 END DO
2224 IF (.NOT. funct_found) THEN
2225 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
2226 l_val=.true.)
2227 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
2228 r_val=hfx_fraction*(scale_coulomb + scale_longrange))
2229 ELSE
2230 CALL section_vals_val_get(xc_fun_section, "GGA_X_PBE%SCALE", &
2231 r_val=scale_x)
2232 scale_x = scale_x + hfx_fraction*(scale_coulomb + scale_longrange)
2233 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
2234 r_val=scale_x)
2235 END IF
2236 END SELECT
2237#else
2238 CALL cp_abort(__location__, "In order use a LibXC-based ADMM "// &
2239 "exchange correction functionals, you have to compile and link against LibXC!")
2240#endif
2241
2242 ! PBEX (always bare form), OPTX and Becke88 functional
2243 ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_pbex .OR. &
2244 admm_env%aux_exch_func == do_admm_aux_exch_func_opt .OR. &
2245 admm_env%aux_exch_func == do_admm_aux_exch_func_bee) THEN
2246 IF (admm_env%aux_exch_func == do_admm_aux_exch_func_pbex) THEN
2247 name_x_func = 'PBE'
2248 ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_opt) THEN
2249 name_x_func = 'OPTX'
2250 ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_bee) THEN
2251 name_x_func = 'BECKE88'
2252 END IF
2253 !primary basis
2254 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%_SECTION_PARAMETERS_", &
2255 l_val=.true.)
2256 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%SCALE_X", &
2257 r_val=-hfx_fraction)
2258
2259 IF (admm_env%aux_exch_func == do_admm_aux_exch_func_pbex) THEN
2260 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%SCALE_C", r_val=0.0_dp)
2261 END IF
2262
2263 IF (admm_env%aux_exch_func == do_admm_aux_exch_func_opt) THEN
2264 IF (admm_env%aux_exch_func_param) THEN
2265 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%A1", &
2266 r_val=admm_env%aux_x_param(1))
2267 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%A2", &
2268 r_val=admm_env%aux_x_param(2))
2269 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%GAMMA", &
2270 r_val=admm_env%aux_x_param(3))
2271 END IF
2272 END IF
2273
2274 !** Now modify the functionals for the primary basis
2275 xc_fun_section => section_vals_get_subs_vals(admm_env%xc_section_primary, "XC_FUNCTIONAL")
2276 !* Overwrite possible L")
2277 !* Overwrite possible shortcut
2278 CALL section_vals_val_set(xc_fun_section, "_SECTION_PARAMETERS_", &
2279 i_val=xc_funct_no_shortcut)
2280
2281 ifun = 0
2282 funct_found = .false.
2283 DO
2284 ifun = ifun + 1
2285 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2286 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2287 IF (xc_fun%section%name == trim(name_x_func)) THEN
2288 funct_found = .true.
2289 END IF
2290 END DO
2291 IF (.NOT. funct_found) THEN
2292 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%_SECTION_PARAMETERS_", &
2293 l_val=.true.)
2294 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%SCALE_X", &
2295 r_val=hfx_fraction)
2296 IF (admm_env%aux_exch_func == do_admm_aux_exch_func_pbex) THEN
2297 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%SCALE_C", &
2298 r_val=0.0_dp)
2299 ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_opt) THEN
2300 IF (admm_env%aux_exch_func_param) THEN
2301 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%A1", &
2302 r_val=admm_env%aux_x_param(1))
2303 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%A2", &
2304 r_val=admm_env%aux_x_param(2))
2305 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%GAMMA", &
2306 r_val=admm_env%aux_x_param(3))
2307 END IF
2308 END IF
2309
2310 ELSE
2311 CALL section_vals_val_get(xc_fun_section, trim(name_x_func)//"%SCALE_X", &
2312 r_val=scale_x)
2313 scale_x = scale_x + hfx_fraction
2314 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%SCALE_X", &
2315 r_val=scale_x)
2316 IF (admm_env%aux_exch_func == do_admm_aux_exch_func_opt) THEN
2317 cpassert(.NOT. admm_env%aux_exch_func_param)
2318 END IF
2319 END IF
2320
2321 ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_pbex_libxc .OR. &
2322 admm_env%aux_exch_func == do_admm_aux_exch_func_opt_libxc .OR. &
2323 admm_env%aux_exch_func == do_admm_aux_exch_func_sx_libxc .OR. &
2324 admm_env%aux_exch_func == do_admm_aux_exch_func_bee_libxc) THEN
2325#if defined(__LIBXC)
2326 IF (admm_env%aux_exch_func == do_admm_aux_exch_func_pbex_libxc) THEN
2327 name_x_func = 'GGA_X_PBE'
2328 ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_opt_libxc) THEN
2329 name_x_func = 'GGA_X_OPTX'
2330 ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_bee_libxc) THEN
2331 name_x_func = 'GGA_X_B88'
2332 ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_sx_libxc) THEN
2333 name_x_func = 'LDA_X'
2334 END IF
2335 !primary basis
2336 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%_SECTION_PARAMETERS_", &
2337 l_val=.true.)
2338 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%SCALE", &
2339 r_val=-hfx_fraction)
2340
2341 IF (admm_env%aux_exch_func == do_admm_aux_exch_func_opt_libxc) THEN
2342 IF (admm_env%aux_exch_func_param) THEN
2343 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%_A", &
2344 r_val=admm_env%aux_x_param(1))
2345 ! LibXC rescales the second parameter of the OPTX functional (see documentation there)
2346 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%_B", &
2347 r_val=admm_env%aux_x_param(2)/x_factor_c)
2348 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%_GAMMA", &
2349 r_val=admm_env%aux_x_param(3))
2350 END IF
2351 END IF
2352
2353 !** Now modify the functionals for the primary basis
2354 xc_fun_section => section_vals_get_subs_vals(admm_env%xc_section_primary, "XC_FUNCTIONAL")
2355 !* Overwrite possible L")
2356 !* Overwrite possible shortcut
2357 CALL section_vals_val_set(xc_fun_section, "_SECTION_PARAMETERS_", &
2358 i_val=xc_funct_no_shortcut)
2359
2360 ifun = 0
2361 funct_found = .false.
2362 DO
2363 ifun = ifun + 1
2364 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2365 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2366 IF (xc_fun%section%name == trim(name_x_func)) THEN
2367 funct_found = .true.
2368 END IF
2369 END DO
2370 IF (.NOT. funct_found) THEN
2371 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%_SECTION_PARAMETERS_", &
2372 l_val=.true.)
2373 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%SCALE", &
2374 r_val=hfx_fraction)
2375 IF (admm_env%aux_exch_func == do_admm_aux_exch_func_opt_libxc) THEN
2376 IF (admm_env%aux_exch_func_param) THEN
2377 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%_A", &
2378 r_val=admm_env%aux_x_param(1))
2379 ! LibXC rescales the second parameter of the OPTX functional (see documentation there)
2380 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%_B", &
2381 r_val=admm_env%aux_x_param(2)/x_factor_c)
2382 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%_GAMMA", &
2383 r_val=admm_env%aux_x_param(3))
2384 END IF
2385 END IF
2386
2387 ELSE
2388 CALL section_vals_val_get(xc_fun_section, trim(name_x_func)//"%SCALE", &
2389 r_val=scale_x)
2390 scale_x = scale_x + hfx_fraction
2391 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%SCALE", &
2392 r_val=scale_x)
2393 IF (admm_env%aux_exch_func == do_admm_aux_exch_func_opt_libxc) THEN
2394 cpassert(.NOT. admm_env%aux_exch_func_param)
2395 END IF
2396 END IF
2397#else
2398 CALL cp_abort(__location__, "In order use a LibXC-based ADMM "// &
2399 "exchange correction functionals, you have to compile and link against LibXC!")
2400#endif
2401
2402 ELSE
2403 cpabort("Unknown exchange correction functional!")
2404 END IF
2405
2406 IF (debug_functional) THEN
2407 iounit = cp_logger_get_default_io_unit(logger)
2408 IF (iounit > 0) THEN
2409 WRITE (iounit, "(A)") " ADMM Primary Basis Set Functional"
2410 END IF
2411 xc_fun_section => section_vals_get_subs_vals(admm_env%xc_section_primary, "XC_FUNCTIONAL")
2412 ifun = 0
2413 funct_found = .false.
2414 DO
2415 ifun = ifun + 1
2416 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2417 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2418
2419 scale_x = -1000.0_dp
2420 IF (xc_fun%section%name /= "LYP" .AND. xc_fun%section%name /= "VWN") THEN
2421 CALL section_vals_val_get(xc_fun, "SCALE_X", r_val=scale_x)
2422 END IF
2423 IF (xc_fun%section%name == "XWPBE") THEN
2424 CALL section_vals_val_get(xc_fun, "SCALE_X0", r_val=hfx_fraction)
2425 IF (iounit > 0) THEN
2426 WRITE (iounit, "(T5,A,T25,2F10.3)") trim(xc_fun%section%name), scale_x, hfx_fraction
2427 END IF
2428 ELSE
2429 IF (iounit > 0) THEN
2430 WRITE (iounit, "(T5,A,T25,F10.3)") trim(xc_fun%section%name), scale_x
2431 END IF
2432 END IF
2433 END DO
2434
2435 IF (iounit > 0) THEN
2436 WRITE (iounit, "(A)") " Auxiliary Basis Set Functional"
2437 END IF
2438 xc_fun_section => section_vals_get_subs_vals(admm_env%xc_section_aux, "XC_FUNCTIONAL")
2439 ifun = 0
2440 funct_found = .false.
2441 DO
2442 ifun = ifun + 1
2443 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2444 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2445 scale_x = -1000.0_dp
2446 IF (xc_fun%section%name /= "LYP" .AND. xc_fun%section%name /= "VWN") THEN
2447 CALL section_vals_val_get(xc_fun, "SCALE_X", r_val=scale_x)
2448 END IF
2449 IF (xc_fun%section%name == "XWPBE") THEN
2450 CALL section_vals_val_get(xc_fun, "SCALE_X0", r_val=hfx_fraction)
2451 IF (iounit > 0) THEN
2452 WRITE (iounit, "(T5,A,T25,2F10.3)") trim(xc_fun%section%name), scale_x, hfx_fraction
2453 END IF
2454 ELSE
2455 IF (iounit > 0) THEN
2456 WRITE (iounit, "(T5,A,T25,F10.3)") trim(xc_fun%section%name), scale_x
2457 END IF
2458 END IF
2459 END DO
2460 END IF
2461
2462 END SUBROUTINE create_admm_xc_section
2463
2464! **************************************************************************************************
2465!> \brief Add the hfx contributions to the Hamiltonian
2466!>
2467!> \param matrix_ks Kohn-Sham matrix (updated on exit)
2468!> \param rho_ao electron density expressed in terms of atomic orbitals
2469!> \param qs_env Quickstep environment
2470!> \param update_energy whether to update energy (default: yes)
2471!> \param recalc_integrals whether to recalculate integrals (default: value of HF%TREAT_LSD_IN_CORE)
2472!> \param external_hfx_sections ...
2473!> \param external_x_data ...
2474!> \param external_para_env ...
2475!> \note
2476!> Simplified version of subroutine hfx_ks_matrix()
2477! **************************************************************************************************
2478 SUBROUTINE tddft_hfx_matrix(matrix_ks, rho_ao, qs_env, update_energy, recalc_integrals, &
2479 external_hfx_sections, external_x_data, external_para_env)
2480 TYPE(dbcsr_p_type), DIMENSION(:), INTENT(INOUT), &
2481 TARGET :: matrix_ks, rho_ao
2482 TYPE(qs_environment_type), POINTER :: qs_env
2483 LOGICAL, INTENT(IN), OPTIONAL :: update_energy, recalc_integrals
2484 TYPE(section_vals_type), OPTIONAL, POINTER :: external_hfx_sections
2485 TYPE(hfx_type), DIMENSION(:, :), OPTIONAL, TARGET :: external_x_data
2486 TYPE(mp_para_env_type), OPTIONAL, POINTER :: external_para_env
2487
2488 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddft_hfx_matrix'
2489
2490 INTEGER :: handle, irep, ispin, mspin, n_rep_hf, &
2491 nspins
2492 LOGICAL :: distribute_fock_matrix, &
2493 hfx_treat_lsd_in_core, &
2494 my_update_energy, s_mstruct_changed
2495 REAL(kind=dp) :: eh1, ehfx
2496 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks_kp, rho_ao_kp
2497 TYPE(dft_control_type), POINTER :: dft_control
2498 TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data
2499 TYPE(mp_para_env_type), POINTER :: para_env
2500 TYPE(qs_energy_type), POINTER :: energy
2501 TYPE(section_vals_type), POINTER :: hfx_sections, input
2502
2503 CALL timeset(routinen, handle)
2504
2505 NULLIFY (dft_control, hfx_sections, input, para_env, matrix_ks_kp, rho_ao_kp)
2506
2507 CALL get_qs_env(qs_env=qs_env, &
2508 dft_control=dft_control, &
2509 energy=energy, &
2510 input=input, &
2511 para_env=para_env, &
2512 s_mstruct_changed=s_mstruct_changed, &
2513 x_data=x_data)
2514
2515 ! This should probably be the HF section from the TDDFPT XC section!
2516 hfx_sections => section_vals_get_subs_vals(input, "DFT%XC%HF")
2517
2518 IF (PRESENT(external_hfx_sections)) hfx_sections => external_hfx_sections
2519 IF (PRESENT(external_x_data)) x_data => external_x_data
2520 IF (PRESENT(external_para_env)) para_env => external_para_env
2521
2522 my_update_energy = .true.
2523 IF (PRESENT(update_energy)) my_update_energy = update_energy
2524
2525 IF (PRESENT(recalc_integrals)) s_mstruct_changed = recalc_integrals
2526
2527 cpassert(dft_control%nimages == 1)
2528 nspins = dft_control%nspins
2529
2530 CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf)
2531 CALL section_vals_val_get(hfx_sections, "TREAT_LSD_IN_CORE", l_val=hfx_treat_lsd_in_core, &
2532 i_rep_section=1)
2533
2534 CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf)
2535 distribute_fock_matrix = .true.
2536
2537 mspin = 1
2538 IF (hfx_treat_lsd_in_core) mspin = nspins
2539
2540 matrix_ks_kp(1:nspins, 1:1) => matrix_ks(1:nspins)
2541 rho_ao_kp(1:nspins, 1:1) => rho_ao(1:nspins)
2542
2543 DO irep = 1, n_rep_hf
2544 ! the real hfx calulation
2545 ehfx = 0.0_dp
2546
2547 IF (x_data(irep, 1)%do_hfx_ri) THEN
2548 CALL hfx_ri_update_ks(qs_env, x_data(irep, 1)%ri_data, matrix_ks_kp, ehfx, &
2549 rho_ao=rho_ao_kp, geometry_did_change=s_mstruct_changed, &
2550 nspins=nspins, hf_fraction=x_data(irep, 1)%general_parameter%fraction)
2551
2552 ELSE
2553 DO ispin = 1, mspin
2554 CALL integrate_four_center(qs_env, x_data, matrix_ks_kp, eh1, rho_ao_kp, hfx_sections, para_env, &
2555 s_mstruct_changed, irep, distribute_fock_matrix, ispin=ispin)
2556 ehfx = ehfx + eh1
2557 END DO
2558 END IF
2559 END DO
2560 IF (my_update_energy) energy%ex = ehfx
2561
2562 CALL timestop(handle)
2563 END SUBROUTINE tddft_hfx_matrix
2564
2565END MODULE hfx_admm_utils
cp_dbcsr_api::dbcsr_create
Definition cp_dbcsr_api.F:192
cp_dbcsr_operations::dbcsr_allocate_matrix_set
Definition cp_dbcsr_operations.F:77
cp_log_handling::cp_to_string
Definition cp_log_handling.F:90
external_potential_types::copy_potential
Definition external_potential_types.F:311
admm_dm_types
Types and set/get functions for auxiliary density matrix methods.
Definition admm_dm_types.F:14
admm_dm_types::admm_dm_create
subroutine, public admm_dm_create(admm_dm, admm_control, nspins, natoms)
Create a new admm_dm type.
Definition admm_dm_types.F:63
admm_methods
Contains ADMM methods which require molecular orbitals.
Definition admm_methods.F:15
admm_methods::scale_dm
subroutine, public scale_dm(qs_env, rho_ao_orb, scale_back)
Scale density matrix by gsi(ispin), is needed for force scaling in ADMMP.
Definition admm_methods.F:2532
admm_methods::kpoint_calc_admm_matrices
subroutine, public kpoint_calc_admm_matrices(qs_env, calculate_forces)
Fill the ADMM overlp and basis change matrices in the KP env based on the real-space array.
Definition admm_methods.F:3859
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_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
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
basis_set_container_types
Definition basis_set_container_types.F:13
basis_set_container_types::add_basis_set_to_container
subroutine, public add_basis_set_to_container(container, basis_set, basis_set_type)
...
Definition basis_set_container_types.F:158
basis_set_types
Definition basis_set_types.F:15
basis_set_types::get_gto_basis_set
subroutine, public get_gto_basis_set(gto_basis_set, name, aliases, norm_type, kind_radius, ncgf, nset, nsgf, cgf_symbol, sgf_symbol, norm_cgf, set_radius, lmax, lmin, lx, ly, lz, m, ncgf_set, npgf, nsgf_set, nshell, cphi, pgf_radius, sphi, scon, zet, first_cgf, first_sgf, l, last_cgf, last_sgf, n, gcc, maxco, maxl, maxpgf, maxsgf_set, maxshell, maxso, nco_sum, npgf_sum, nshell_sum, maxder, short_kind_radius, npgf_seg_sum)
...
Definition basis_set_types.F:630
basis_set_types::copy_gto_basis_set
subroutine, public copy_gto_basis_set(basis_set_in, basis_set_out)
...
Definition basis_set_types.F:213
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cell_types::plane_distance
real(kind=dp) function, public plane_distance(h, k, l, cell)
Calculate the distance between two lattice planes as defined by a triple of Miller indices (hkl).
Definition cell_types.F:252
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_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_api::dbcsr_copy
subroutine, public dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
...
Definition cp_dbcsr_api.F:368
cp_dbcsr_api::dbcsr_init_p
subroutine, public dbcsr_init_p(matrix)
...
Definition cp_dbcsr_api.F:205
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1195
cp_dbcsr_api::dbcsr_add
subroutine, public dbcsr_add(matrix_a, matrix_b, alpha_scalar, beta_scalar)
...
Definition cp_dbcsr_api.F:251
cp_dbcsr_cp2k_link
Routines that link DBCSR and CP2K concepts together.
Definition cp_dbcsr_cp2k_link.F:14
cp_dbcsr_cp2k_link::cp_dbcsr_alloc_block_from_nbl
subroutine, public cp_dbcsr_alloc_block_from_nbl(matrix, sab_orb, desymmetrize)
allocate the blocks of a dbcsr based on the neighbor list
Definition cp_dbcsr_cp2k_link.F:445
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_dbcsr_operations::cp_dbcsr_m_by_n_from_row_template
subroutine, public cp_dbcsr_m_by_n_from_row_template(matrix, template, n, sym)
Utility function to create dbcsr matrix, m x n matrix (n arbitrary) with the same processor grid and ...
Definition cp_dbcsr_operations.F:955
cp_fm_pool_types
pool for for elements that are retained and released
Definition cp_fm_pool_types.F:14
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:132
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition cp_fm_struct.F:351
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:1009
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:164
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_logger_get_default_io_unit
integer function, public cp_logger_get_default_io_unit(logger)
returns the unit nr for the ionode (-1 on all other processors) skips as well checks if the procs cal...
Definition cp_log_handling.F:515
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
distribution_1d_types
stores a lists of integer that are local to a processor. The idea is that these integers represent ob...
Definition distribution_1d_types.F:24
distribution_2d_types
stores a mapping of 2D info (e.g. matrix) on a 2D processor distribution (i.e. blacs grid) where cpus...
Definition distribution_2d_types.F:15
external_potential_types
Definition of the atomic potential types.
Definition external_potential_types.F:14
hfx_admm_utils
Utilities for hfx and admm methods.
Definition hfx_admm_utils.F:17
hfx_admm_utils::hfx_ks_matrix
subroutine, public hfx_ks_matrix(qs_env, matrix_ks, rho, energy, calculate_forces, just_energy, v_rspace_new, v_tau_rspace)
Add the hfx contributions to the Hamiltonian.
Definition hfx_admm_utils.F:1138
hfx_admm_utils::tddft_hfx_matrix
subroutine, public tddft_hfx_matrix(matrix_ks, rho_ao, qs_env, update_energy, recalc_integrals, external_hfx_sections, external_x_data, external_para_env)
Add the hfx contributions to the Hamiltonian.
Definition hfx_admm_utils.F:2480
hfx_admm_utils::hfx_admm_init
subroutine, public hfx_admm_init(qs_env, calculate_forces)
...
Definition hfx_admm_utils.F:164
hfx_admm_utils::aux_admm_init
subroutine, public aux_admm_init(qs_env, mos, admm_env, admm_control, basis_type)
Minimal setup routine for admm_env No forces No k-points No DFT correction terms.
Definition hfx_admm_utils.F:397
hfx_admm_utils::create_admm_xc_section
subroutine, public create_admm_xc_section(x_data, xc_section, admm_env)
This routine modifies the xc section depending on the potential type used for the HF exchange and the...
Definition hfx_admm_utils.F:1462
hfx_admm_utils::hfx_ks_matrix_kp
subroutine, public hfx_ks_matrix_kp(qs_env, matrix_ks, energy, calculate_forces)
Add the HFX K-point contribution to the real-space Hamiltonians.
Definition hfx_admm_utils.F:961
hfx_derivatives
Routines to calculate derivatives with respect to basis function origin.
Definition hfx_derivatives.F:14
hfx_derivatives::derivatives_four_center
subroutine, public derivatives_four_center(qs_env, rho_ao, rho_ao_resp, hfx_section, para_env, irep, use_virial, adiabatic_rescale_factor, resp_only, external_x_data)
computes four center derivatives for a full basis set and updates the forcesfock_4c arrays....
Definition hfx_derivatives.F:117
hfx_energy_potential
Routines to calculate HFX energy and potential.
Definition hfx_energy_potential.F:14
hfx_energy_potential::integrate_four_center
subroutine, public integrate_four_center(qs_env, x_data, ks_matrix, ehfx, rho_ao, hfx_section, para_env, geometry_did_change, irep, distribute_fock_matrix, ispin)
computes four center integrals for a full basis set and updates the Kohn-Sham-Matrix and energy....
Definition hfx_energy_potential.F:137
hfx_pw_methods
Test routines for HFX caclulations using PW.
Definition hfx_pw_methods.F:18
hfx_pw_methods::pw_hfx
subroutine, public pw_hfx(qs_env, ehfx, hfx_section, poisson_env, auxbas_pw_pool, irep)
computes the Hartree-Fock energy brute force in a pw basis
Definition hfx_pw_methods.F:84
hfx_ri_kp
RI-methods for HFX and K-points. \auhtor Augustin Bussy (01.2023)
Definition hfx_ri_kp.F:13
hfx_ri_kp::hfx_ri_update_forces_kp
subroutine, public hfx_ri_update_forces_kp(qs_env, ri_data, nspins, hf_fraction, rho_ao, use_virial)
Update the K-points RI-HFX forces.
Definition hfx_ri_kp.F:861
hfx_ri_kp::hfx_ri_update_ks_kp
subroutine, public hfx_ri_update_ks_kp(qs_env, ri_data, ks_matrix, ehfx, rho_ao, geometry_did_change, nspins, hf_fraction)
Update the KS matrices for each real-space image.
Definition hfx_ri_kp.F:455
hfx_ri
RI-methods for HFX.
Definition hfx_ri.F:12
hfx_ri::hfx_ri_update_ks
subroutine, public hfx_ri_update_ks(qs_env, ri_data, ks_matrix, ehfx, mos, rho_ao, geometry_did_change, nspins, hf_fraction)
...
Definition hfx_ri.F:1041
hfx_ri::hfx_ri_update_forces
subroutine, public hfx_ri_update_forces(qs_env, ri_data, nspins, hf_fraction, rho_ao, rho_ao_resp, mos, use_virial, resp_only, rescale_factor)
the general routine that calls the relevant force code
Definition hfx_ri.F:3044
hfx_types
Types and set/get functions for HFX.
Definition hfx_types.F:15
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_opt_libxc
integer, parameter, public do_admm_aux_exch_func_opt_libxc
Definition input_constants.F:870
input_constants::do_admm_purify_none
integer, parameter, public do_admm_purify_none
Definition input_constants.F:855
input_constants::xc_funct_no_shortcut
integer, parameter, public xc_funct_no_shortcut
Definition input_constants.F:553
input_constants::do_admm_aux_exch_func_sx_libxc
integer, parameter, public do_admm_aux_exch_func_sx_libxc
Definition input_constants.F:870
input_constants::do_admm_aux_exch_func_bee
integer, parameter, public do_admm_aux_exch_func_bee
Definition input_constants.F:870
input_constants::do_potential_mix_cl
integer, parameter, public do_potential_mix_cl
Definition input_constants.F:808
input_constants::do_admm_basis_projection
integer, parameter, public do_admm_basis_projection
Definition input_constants.F:864
input_constants::do_admm_aux_exch_func_default_libxc
integer, parameter, public do_admm_aux_exch_func_default_libxc
Definition input_constants.F:870
input_constants::do_admm_aux_exch_func_opt
integer, parameter, public do_admm_aux_exch_func_opt
Definition input_constants.F:870
input_constants::do_admm_aux_exch_func_none
integer, parameter, public do_admm_aux_exch_func_none
Definition input_constants.F:870
input_constants::do_admm_aux_exch_func_bee_libxc
integer, parameter, public do_admm_aux_exch_func_bee_libxc
Definition input_constants.F:870
input_constants::do_admm_aux_exch_func_pbex_libxc
integer, parameter, public do_admm_aux_exch_func_pbex_libxc
Definition input_constants.F:870
input_constants::do_admm_aux_exch_func_default
integer, parameter, public do_admm_aux_exch_func_default
Definition input_constants.F:870
input_constants::do_potential_truncated
integer, parameter, public do_potential_truncated
Definition input_constants.F:808
input_constants::do_admm_charge_constrained_projection
integer, parameter, public do_admm_charge_constrained_projection
Definition input_constants.F:864
input_constants::do_potential_id
integer, parameter, public do_potential_id
Definition input_constants.F:808
input_constants::do_potential_coulomb
integer, parameter, public do_potential_coulomb
Definition input_constants.F:808
input_constants::do_potential_short
integer, parameter, public do_potential_short
Definition input_constants.F:808
input_constants::do_potential_mix_cl_trunc
integer, parameter, public do_potential_mix_cl_trunc
Definition input_constants.F:808
input_constants::xc_none
integer, parameter, public xc_none
Definition input_constants.F:553
input_constants::do_potential_long
integer, parameter, public do_potential_long
Definition input_constants.F:808
input_constants::do_admm_aux_exch_func_pbex
integer, parameter, public do_admm_aux_exch_func_pbex
Definition input_constants.F:870
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_val_set
subroutine, public section_vals_val_set(section_vals, keyword_name, i_rep_section, i_rep_val, val, l_val, i_val, r_val, c_val, l_vals_ptr, i_vals_ptr, r_vals_ptr, c_vals_ptr)
sets the requested value
Definition input_section_types.F:1223
input_section_types::section_vals_get_subs_vals2
type(section_vals_type) function, pointer, public section_vals_get_subs_vals2(section_vals, i_section, i_rep_section)
returns the values of the n-th non default subsection (null if no such section exists (not so many no...
Definition input_section_types.F:786
input_section_types::section_vals_remove_values
subroutine, public section_vals_remove_values(section_vals)
removes the values of a repetition of the section
Definition input_section_types.F:896
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:731
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:704
input_section_types::section_vals_duplicate
subroutine, public section_vals_duplicate(section_vals_in, section_vals_out, i_rep_start, i_rep_end)
creates a deep copy from section_vals_in to section_vals_out
Definition input_section_types.F:1744
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1047
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kpoint_methods
Routines needed for kpoint calculation.
Definition kpoint_methods.F:15
kpoint_methods::kpoint_initialize_mos
subroutine, public kpoint_initialize_mos(kpoint, mos, added_mos, for_aux_fit)
Initialize a set of MOs and density matrix for each kpoint (kpoint group)
Definition kpoint_methods.F:486
kpoint_transitional
Datatype to translate between k-points (2d) and gamma-point (1d) code.
Definition kpoint_transitional.F:19
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_2d_pointer
subroutine, public set_2d_pointer(this, ptr_2d)
Assigns a 2D pointer.
Definition kpoint_transitional.F:100
kpoint_types
Types and basic routines needed for a kpoint calculation.
Definition kpoint_types.F:15
kpoint_types::get_kpoint_info
subroutine, public get_kpoint_info(kpoint, kp_scheme, nkp_grid, kp_shift, symmetry, verbose, full_grid, use_real_wfn, eps_geo, parallel_group_size, kp_range, nkp, xkp, wkp, para_env, blacs_env_all, para_env_kp, para_env_inter_kp, blacs_env, kp_env, kp_aux_env, mpools, iogrp, nkp_groups, kp_dist, cell_to_index, index_to_cell, sab_nl, sab_nl_nosym)
Retrieve information from a kpoint environment.
Definition kpoint_types.F:365
libint_2c_3c
2- and 3-center electron repulsion integral routines based on libint2 Currently available operators: ...
Definition libint_2c_3c.F:14
libint_2c_3c::cutoff_screen_factor
real(kind=dp), parameter, public cutoff_screen_factor
Definition libint_2c_3c.F:49
mathlib
Collection of simple mathematical functions and subroutines.
Definition mathlib.F:15
mathlib::erfc_cutoff
subroutine, public erfc_cutoff(eps, omg, r_cutoff)
compute a truncation radius for the shortrange operator
Definition mathlib.F:1686
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
molecule_types
Define the data structure for the molecule information.
Definition molecule_types.F:16
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
paw_proj_set_types
Definition paw_proj_set_types.F:13
paw_proj_set_types::get_paw_proj_set
subroutine, public get_paw_proj_set(paw_proj_set, csprj, chprj, first_prj, first_prjs, last_prj, local_oce_sphi_h, local_oce_sphi_s, maxl, ncgauprj, nsgauprj, nsatbas, nsotot, nprj, o2nindex, n2oindex, rcprj, rzetprj, zisomin, zetprj)
Get informations about a paw projectors set.
Definition paw_proj_set_types.F:744
pw_env_types
container for various plainwaves related things
Definition pw_env_types.F:14
pw_env_types::pw_env_get
subroutine, public pw_env_get(pw_env, pw_pools, cube_info, gridlevel_info, auxbas_pw_pool, auxbas_grid, auxbas_rs_desc, auxbas_rs_grid, rs_descs, rs_grids, xc_pw_pool, vdw_pw_pool, poisson_env, interp_section)
returns the various attributes of the pw env
Definition pw_env_types.F:113
pw_poisson_types
functions related to the poisson solver on regular grids
Definition pw_poisson_types.F:22
pw_pool_types
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition pw_pool_types.F:24
pw_types
Definition pw_types.F:24
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_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, 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, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_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, harris_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, eeq, rhs, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:526
qs_environment_types::set_qs_env
subroutine, public set_qs_env(qs_env, super_cell, mos, qmmm, qmmm_periodic, ewald_env, ewald_pw, mpools, rho_external, external_vxc, mask, scf_control, rel_control, qs_charges, ks_env, ks_qmmm_env, wf_history, scf_env, active_space, input, oce, rho_atom_set, rho0_atom_set, rho0_mpole, run_rtp, rtp, rhoz_set, rhoz_tot, ecoul_1c, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, efield, rhoz_cneo_set, linres_control, xas_env, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, ls_scf_env, do_transport, transport_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, harris_env, gcp_env, mp2_env, bs_env, kg_env, force, kpoints, wanniercentres, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Set the QUICKSTEP environment.
Definition qs_environment_types.F:1098
qs_interactions
Calculate the interaction radii for the operator matrix calculation.
Definition qs_interactions.F:17
qs_interactions::init_interaction_radii
subroutine, public init_interaction_radii(qs_control, qs_kind_set)
Initialize all the atomic kind radii for a given threshold value.
Definition qs_interactions.F:76
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_kind_types::get_qs_kind
subroutine, public get_qs_kind(qs_kind, basis_set, basis_type, ncgf, nsgf, all_potential, tnadd_potential, gth_potential, sgp_potential, upf_potential, cneo_potential, se_parameter, dftb_parameter, xtb_parameter, dftb3_param, zatom, zeff, elec_conf, mao, lmax_dftb, alpha_core_charge, ccore_charge, core_charge, core_charge_radius, paw_proj_set, paw_atom, hard_radius, hard0_radius, max_rad_local, covalent_radius, vdw_radius, gpw_type_forced, harmonics, max_iso_not0, max_s_harm, grid_atom, ngrid_ang, ngrid_rad, lmax_rho0, dft_plus_u_atom, l_of_dft_plus_u, n_of_dft_plus_u, u_minus_j, u_of_dft_plus_u, j_of_dft_plus_u, alpha_of_dft_plus_u, beta_of_dft_plus_u, j0_of_dft_plus_u, occupation_of_dft_plus_u, dispersion, bs_occupation, magnetization, no_optimize, addel, laddel, naddel, orbitals, max_scf, eps_scf, smear, u_ramping, u_minus_j_target, eps_u_ramping, init_u_ramping_each_scf, reltmat, ghost, floating, name, element_symbol, pao_basis_size, pao_model_file, pao_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition qs_kind_types.F:466
qs_kind_types::get_qs_kind_set
subroutine, public get_qs_kind_set(qs_kind_set, all_potential_present, tnadd_potential_present, gth_potential_present, sgp_potential_present, paw_atom_present, dft_plus_u_atom_present, maxcgf, maxsgf, maxco, maxco_proj, maxgtops, maxlgto, maxlprj, maxnset, maxsgf_set, ncgf, npgf, nset, nsgf, nshell, maxpol, maxlppl, maxlppnl, maxppnl, nelectron, maxder, max_ngrid_rad, max_sph_harm, maxg_iso_not0, lmax_rho0, basis_rcut, basis_type, total_zeff_corr, npgf_seg, cneo_potential_present, nkind_q, natom_q)
Get attributes of an atomic kind set.
Definition qs_kind_types.F:908
qs_kind_types::init_gapw_nlcc
subroutine, public init_gapw_nlcc(qs_kind_set)
...
Definition qs_kind_types.F:1483
qs_kind_types::init_gapw_basis_set
subroutine, public init_gapw_basis_set(qs_kind_set, qs_control, force_env_section, modify_qs_control)
...
Definition qs_kind_types.F:1385
qs_ks_types
Definition qs_ks_types.F:15
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:206
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:139
qs_mo_types
Definition and initialisation of the mo data type.
Definition qs_mo_types.F:22
qs_mo_types::allocate_mo_set
subroutine, public allocate_mo_set(mo_set, nao, nmo, nelectron, n_el_f, maxocc, flexible_electron_count)
Allocates a mo set and partially initializes it (nao,nmo,nelectron, and flexible_electron_count are v...
Definition qs_mo_types.F:206
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_mo_types::init_mo_set
subroutine, public init_mo_set(mo_set, fm_pool, fm_ref, fm_struct, name)
initializes an allocated mo_set. eigenvalues, mo_coeff, occupation_numbers are valid only after this ...
Definition qs_mo_types.F:245
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:1095
qs_neighbor_lists
Generate the atomic neighbor lists.
Definition qs_neighbor_lists.F:19
qs_neighbor_lists::atom2d_cleanup
subroutine, public atom2d_cleanup(atom2d)
free the internals of atom2d
Definition qs_neighbor_lists.F:132
qs_neighbor_lists::pair_radius_setup
subroutine, public pair_radius_setup(present_a, present_b, radius_a, radius_b, pair_radius, prmin)
...
Definition qs_neighbor_lists.F:1665
qs_neighbor_lists::build_neighbor_lists
subroutine, public build_neighbor_lists(ab_list, particle_set, atom, cell, pair_radius, subcells, mic, symmetric, molecular, subset_of_mol, current_subset, operator_type, nlname, atomb_to_keep)
Build simple pair neighbor lists.
Definition qs_neighbor_lists.F:1067
qs_neighbor_lists::write_neighbor_lists
subroutine, public write_neighbor_lists(ab, particle_set, cell, para_env, neighbor_list_section, nl_type, middle_name, nlname)
Write a set of neighbor lists to the output unit.
Definition qs_neighbor_lists.F:1816
qs_neighbor_lists::atom2d_build
subroutine, public atom2d_build(atom2d, distribution_1d, distribution_2d, atomic_kind_set, molecule_set, molecule_only, particle_set)
Build some distribution structure of atoms, refactored from build_qs_neighbor_lists.
Definition qs_neighbor_lists.F:174
qs_oce_methods
Routines for the construction of the coefficients for the expansion of the atomic densities rho1_hard...
Definition qs_oce_methods.F:16
qs_oce_methods::build_oce_matrices
subroutine, public build_oce_matrices(intac, calculate_forces, nder, qs_kind_set, particle_set, sap_oce, eps_fit)
Set up the sparse matrix for the coefficients of one center expansions This routine uses the same log...
Definition qs_oce_methods.F:506
qs_oce_types
Definition qs_oce_types.F:8
qs_oce_types::allocate_oce_set
subroutine, public allocate_oce_set(oce_set, nkind)
Allocate and initialize the matrix set of oce coefficients.
Definition qs_oce_types.F:60
qs_oce_types::create_oce_set
subroutine, public create_oce_set(oce_set)
...
Definition qs_oce_types.F:79
qs_overlap
Calculation of overlap matrix, its derivatives and forces.
Definition qs_overlap.F:19
qs_overlap::build_overlap_matrix
subroutine, public build_overlap_matrix(ks_env, matrix_s, matrixkp_s, matrix_name, nderivative, basis_type_a, basis_type_b, sab_nl, calculate_forces, matrix_p, matrixkp_p)
Calculation of the overlap matrix over Cartesian Gaussian functions.
Definition qs_overlap.F:120
qs_rho_atom_methods
Definition qs_rho_atom_methods.F:7
qs_rho_atom_methods::init_rho_atom
subroutine, public init_rho_atom(rho_atom_set, atomic_kind_set, qs_kind_set, dft_control, para_env)
...
Definition qs_rho_atom_methods.F:754
qs_rho_methods
methods of the rho structure (defined in qs_rho_types)
Definition qs_rho_methods.F:15
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: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_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:101
rt_propagation_types
Types and set_get for real time propagation depending on runtype and diagonalization method different...
Definition rt_propagation_types.F:21
task_list_methods
generate the tasks lists used by collocate and integrate routines
Definition task_list_methods.F:14
task_list_methods::generate_qs_task_list
subroutine, public generate_qs_task_list(ks_env, task_list, reorder_rs_grid_ranks, skip_load_balance_distributed, soft_valid, basis_type, pw_env_external, sab_orb_external)
...
Definition task_list_methods.F:119
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
task_list_types::allocate_task_list
subroutine, public allocate_task_list(task_list)
allocates and initialised the components of the task_list_type
Definition task_list_types.F:97
virial_types
Definition virial_types.F:13
xc_adiabatic_utils
Definition xc_adiabatic_utils.F:16
xc_adiabatic_utils::rescale_xc_potential
subroutine, public rescale_xc_potential(qs_env, ks_matrix, rho, energy, v_rspace_new, v_tau_rspace, hf_energy, just_energy, calculate_forces, use_virial)
Definition xc_adiabatic_utils.F:70
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
basis_set_types::gto_basis_set_type
Definition basis_set_types.F:72
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:55
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:338
cp_control_types::dft_control_type
Definition cp_control_types.F:598
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:170
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:174
cp_fm_pool_types::cp_fm_pool_p_type
to create arrays of pools
Definition cp_fm_pool_types.F:70
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:113
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
distribution_1d_types::distribution_1d_type
structure to store local (to a processor) ordered lists of integers.
Definition distribution_1d_types.F:62
distribution_2d_types::distribution_2d_type
distributes pairs on a 2d grid of processors
Definition distribution_2d_types.F:62
hfx_types::hfx_type
stores some data used in construction of Kohn-Sham matrix
Definition hfx_types.F:510
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:150
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
molecule_types::molecule_type
Definition molecule_types.F:110
particle_types::particle_type
Definition particle_types.F:35
paw_proj_set_types::paw_proj_set_type
Definition paw_proj_set_types.F:52
pw_env_types::pw_env_type
contained for different pw related things
Definition pw_env_types.F:70
pw_poisson_types::pw_poisson_type
environment for the poisson solver
Definition pw_poisson_types.F:122
pw_pool_types::pw_pool_type
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition pw_pool_types.F:83
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:220
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:177
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:137
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_neighbor_lists::local_atoms_type
Definition qs_neighbor_lists.F:105
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
rt_propagation_types::rt_prop_type
Definition rt_propagation_types.F:76
virial_types::virial_type
Definition virial_types.F:26