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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 2000-2026 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!> \param ext_xc_section ...
163! **************************************************************************************************
164 SUBROUTINE hfx_admm_init(qs_env, calculate_forces, ext_xc_section)
165
166 TYPE(qs_environment_type), POINTER :: qs_env
167 LOGICAL, INTENT(IN), OPTIONAL :: calculate_forces
168 TYPE(section_vals_type), OPTIONAL, POINTER :: ext_xc_section
169
170 CHARACTER(LEN=*), PARAMETER :: routinen = 'hfx_admm_init'
171
172 INTEGER :: handle, ispin, n_rep_hf, nao_aux_fit, &
173 natoms, nelectron, nmo
174 LOGICAL :: calc_forces, do_kpoints, &
175 s_mstruct_changed, use_virial
176 REAL(dp) :: maxocc
177 TYPE(admm_type), POINTER :: admm_env
178 TYPE(cp_blacs_env_type), POINTER :: blacs_env
179 TYPE(cp_fm_struct_type), POINTER :: aux_fit_fm_struct
180 TYPE(cp_fm_type), POINTER :: mo_coeff_aux_fit
181 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s_aux_fit_kp
182 TYPE(dbcsr_type), POINTER :: mo_coeff_b
183 TYPE(dft_control_type), POINTER :: dft_control
184 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos, mos_aux_fit
185 TYPE(mp_para_env_type), POINTER :: para_env
186 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
187 TYPE(qs_ks_env_type), POINTER :: ks_env
188 TYPE(section_vals_type), POINTER :: hfx_sections, input, xc_section
189 TYPE(virial_type), POINTER :: virial
190
191 CALL timeset(routinen, handle)
192
193 NULLIFY (admm_env, hfx_sections, mos, mos_aux_fit, para_env, virial, &
194 mo_coeff_aux_fit, xc_section, ks_env, dft_control, input, &
195 qs_kind_set, mo_coeff_b, aux_fit_fm_struct, blacs_env)
196
197 CALL get_qs_env(qs_env, &
198 mos=mos, &
199 admm_env=admm_env, &
200 para_env=para_env, &
201 blacs_env=blacs_env, &
202 s_mstruct_changed=s_mstruct_changed, &
203 ks_env=ks_env, &
204 dft_control=dft_control, &
205 input=input, &
206 virial=virial, &
207 do_kpoints=do_kpoints)
208
209 calc_forces = .false.
210 IF (PRESENT(calculate_forces)) calc_forces = .true.
211
212 hfx_sections => section_vals_get_subs_vals(input, "DFT%XC%HF")
213 IF (PRESENT(ext_xc_section)) hfx_sections => section_vals_get_subs_vals(ext_xc_section, "HF")
214
215 CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf)
216 IF (n_rep_hf > 1) THEN
217 cpabort("ADMM can handle only one HF section.")
218 END IF
219
220 IF (.NOT. ASSOCIATED(admm_env)) THEN
221 ! setup admm environment
222 CALL get_qs_env(qs_env, input=input, natom=natoms, qs_kind_set=qs_kind_set)
223 CALL get_qs_kind_set(qs_kind_set, nsgf=nao_aux_fit, basis_type="AUX_FIT")
224 CALL admm_env_create(admm_env, dft_control%admm_control, mos, para_env, natoms, nao_aux_fit)
225 CALL set_qs_env(qs_env, admm_env=admm_env)
226 xc_section => section_vals_get_subs_vals(input, "DFT%XC")
227 IF (PRESENT(ext_xc_section)) xc_section => ext_xc_section
228 CALL create_admm_xc_section(x_data=qs_env%x_data, xc_section=xc_section, &
229 admm_env=admm_env)
230
231 ! Initialize the GAPW data types
232 IF (dft_control%qs_control%gapw .OR. dft_control%qs_control%gapw_xc) THEN
233 CALL init_admm_gapw(qs_env)
234 END IF
235
236 ! ADMM neighbor lists and overlap matrices
237 CALL admm_init_hamiltonians(admm_env, qs_env, "AUX_FIT")
238
239 !The aux_fit task list and densities
240 ALLOCATE (admm_env%rho_aux_fit)
241 CALL qs_rho_create(admm_env%rho_aux_fit)
242 ALLOCATE (admm_env%rho_aux_fit_buffer)
243 CALL qs_rho_create(admm_env%rho_aux_fit_buffer)
244 CALL admm_update_s_mstruct(admm_env, qs_env, "AUX_FIT")
245 IF (admm_env%do_gapw) CALL update_admm_gapw(qs_env)
246
247 !The ADMM KS matrices
248 CALL admm_alloc_ks_matrices(admm_env, qs_env)
249
250 !The aux_fit MOs and derivatives
251 ALLOCATE (mos_aux_fit(dft_control%nspins))
252 DO ispin = 1, dft_control%nspins
253 CALL get_mo_set(mo_set=mos(ispin), nmo=nmo, nelectron=nelectron, maxocc=maxocc)
254 CALL allocate_mo_set(mo_set=mos_aux_fit(ispin), &
255 nao=nao_aux_fit, &
256 nmo=nmo, &
257 nelectron=nelectron, &
258 n_el_f=real(nelectron, dp), &
259 maxocc=maxocc, &
260 flexible_electron_count=dft_control%relax_multiplicity)
261 END DO
262 admm_env%mos_aux_fit => mos_aux_fit
263
264 DO ispin = 1, dft_control%nspins
265 CALL get_mo_set(mo_set=mos(ispin), nmo=nmo)
266 CALL cp_fm_struct_create(aux_fit_fm_struct, context=blacs_env, para_env=para_env, &
267 nrow_global=nao_aux_fit, ncol_global=nmo)
268 CALL get_mo_set(mos_aux_fit(ispin), mo_coeff=mo_coeff_aux_fit, mo_coeff_b=mo_coeff_b)
269 IF (.NOT. ASSOCIATED(mo_coeff_aux_fit)) THEN
270 CALL init_mo_set(mos_aux_fit(ispin), fm_struct=aux_fit_fm_struct, &
271 name="qs_env%mo_aux_fit"//trim(adjustl(cp_to_string(ispin))))
272 END IF
273 CALL cp_fm_struct_release(aux_fit_fm_struct)
274
275 IF (.NOT. ASSOCIATED(mo_coeff_b)) THEN
276 CALL cp_fm_get_info(mos_aux_fit(ispin)%mo_coeff, ncol_global=nmo)
277 CALL dbcsr_init_p(mos_aux_fit(ispin)%mo_coeff_b)
278 CALL get_admm_env(admm_env, matrix_s_aux_fit_kp=matrix_s_aux_fit_kp)
279 CALL cp_dbcsr_m_by_n_from_row_template(mos_aux_fit(ispin)%mo_coeff_b, &
280 template=matrix_s_aux_fit_kp(1, 1)%matrix, &
281 n=nmo, sym=dbcsr_type_no_symmetry)
282 END IF
283 END DO
284
285 IF (qs_env%requires_mo_derivs) THEN
286 ALLOCATE (admm_env%mo_derivs_aux_fit(dft_control%nspins))
287 DO ispin = 1, dft_control%nspins
288 CALL get_mo_set(admm_env%mos_aux_fit(ispin), mo_coeff=mo_coeff_aux_fit)
289 CALL cp_fm_create(admm_env%mo_derivs_aux_fit(ispin), mo_coeff_aux_fit%matrix_struct)
290 END DO
291 END IF
292
293 IF (do_kpoints) THEN
294 block
295 TYPE(kpoint_type), POINTER :: kpoints
296 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos_aux_fit_kp
297 TYPE(cp_fm_pool_p_type), DIMENSION(:), POINTER :: ao_mo_fm_pools_aux_fit
298 TYPE(cp_fm_struct_type), POINTER :: ao_ao_fm_struct
299 INTEGER :: ik, ikk, is
300 INTEGER, PARAMETER :: nwork1 = 4
301 LOGICAL :: use_real_wfn
302
303 NULLIFY (ao_mo_fm_pools_aux_fit, mos_aux_fit_kp)
304
305 CALL get_qs_env(qs_env=qs_env, kpoints=kpoints)
306 CALL get_kpoint_info(kpoints, use_real_wfn=use_real_wfn)
307
308 !Test combinations of input values. So far, only ADMM2 is availavle
309 IF (.NOT. admm_env%purification_method == do_admm_purify_none) THEN
310 cpabort("Only ADMM_PURIFICATION_METHOD NONE implemeted for ADMM K-points")
311 END IF
312 IF (.NOT. (dft_control%admm_control%method == do_admm_basis_projection &
313 .OR. dft_control%admm_control%method == do_admm_charge_constrained_projection)) THEN
314 cpabort("Only BASIS_PROJECTION and CHARGE_CONSTRAINED_PROJECTION implemented for KP")
315 END IF
316 IF (admm_env%do_admms .OR. admm_env%do_admmp .OR. admm_env%do_admmq) THEN
317 IF (use_real_wfn) cpabort("Only KP-HFX ADMM2 is implemented with REAL wavefunctions")
318 END IF
319
320 CALL kpoint_initialize_mos(kpoints, admm_env%mos_aux_fit, for_aux_fit=.true.)
321
322 CALL mpools_get(kpoints%mpools_aux_fit, ao_mo_fm_pools=ao_mo_fm_pools_aux_fit)
323 DO ik = 1, SIZE(kpoints%kp_aux_env)
324 mos_aux_fit_kp => kpoints%kp_aux_env(ik)%kpoint_env%mos
325 ikk = kpoints%kp_range(1) + ik - 1
326 DO ispin = 1, SIZE(mos_aux_fit_kp)
327 ! No sparse matrix representation of k-point MO vectors.
328 cpassert(.NOT. ASSOCIATED(mos_aux_fit_kp(ispin)%mo_coeff_b))
329 IF (ASSOCIATED(mos_aux_fit_kp(ispin)%mo_coeff) .OR. &
330 ASSOCIATED(mos_aux_fit_kp(ispin)%cmo_coeff)) cycle
331 CALL init_mo_set(mos_aux_fit_kp(ispin), &
332 fm_pool=ao_mo_fm_pools_aux_fit(ispin)%pool, &
333 name="kpoints_"//trim(adjustl(cp_to_string(ikk)))// &
334 "%mo_aux_fit"//trim(adjustl(cp_to_string(ispin))), &
335 complex_coeff=.NOT. use_real_wfn)
336 END DO
337 END DO
338
339 ALLOCATE (admm_env%scf_work_aux_fit(nwork1))
340
341 ! create an ao_ao parallel matrix structure
342 CALL cp_fm_struct_create(ao_ao_fm_struct, context=blacs_env, para_env=para_env, &
343 nrow_global=nao_aux_fit, &
344 ncol_global=nao_aux_fit)
345
346 DO is = 1, nwork1
347 CALL cp_fm_create(admm_env%scf_work_aux_fit(is), &
348 matrix_struct=ao_ao_fm_struct, &
349 name="SCF-WORK_MATRIX-AUX-"//trim(adjustl(cp_to_string(is))))
350 END DO
351 CALL cp_fm_struct_release(ao_ao_fm_struct)
352
353 ! Create and populate the internal ADMM overlap matrices at each KP
354 CALL kpoint_calc_admm_matrices(qs_env, calc_forces)
355
356 END block
357 END IF
358
359 ELSE IF (s_mstruct_changed) THEN
360 CALL admm_init_hamiltonians(admm_env, qs_env, "AUX_FIT")
361 CALL admm_update_s_mstruct(admm_env, qs_env, "AUX_FIT")
362 CALL admm_alloc_ks_matrices(admm_env, qs_env)
363 IF (admm_env%do_gapw) CALL update_admm_gapw(qs_env)
364 IF (do_kpoints) CALL kpoint_calc_admm_matrices(qs_env, calc_forces)
365 END IF
366
367 IF (admm_env%do_gapw .AND. dft_control%do_admm_dm) THEN
368 cpabort("GAPW ADMM not implemented for MCWEENY or NONE_DM purification.")
369 END IF
370
371 !ADMMS and ADMMP stress tensors only available for close-shell systesms, because virial cannot
372 !be scaled by gsi spin component wise
373 use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
374 IF (use_virial .AND. admm_env%do_admms .AND. dft_control%nspins == 2) THEN
375 cpabort("ADMMS stress tensor is only available for closed-shell systems")
376 END IF
377 IF (use_virial .AND. admm_env%do_admmp .AND. dft_control%nspins == 2) THEN
378 cpabort("ADMMP stress tensor is only available for closed-shell systems")
379 END IF
380
381 IF (dft_control%do_admm_dm .AND. .NOT. ASSOCIATED(admm_env%admm_dm)) THEN
382 CALL admm_dm_create(admm_env%admm_dm, dft_control%admm_control, nspins=dft_control%nspins, natoms=natoms)
383 END IF
384
385 CALL timestop(handle)
386
387 END SUBROUTINE hfx_admm_init
388
389! **************************************************************************************************
390!> \brief Minimal setup routine for admm_env
391!> No forces
392!> No k-points
393!> No DFT correction terms
394!> \param qs_env ...
395!> \param mos ...
396!> \param admm_env ...
397!> \param admm_control ...
398!> \param basis_type ...
399! **************************************************************************************************
400 SUBROUTINE aux_admm_init(qs_env, mos, admm_env, admm_control, basis_type)
401
402 TYPE(qs_environment_type), POINTER :: qs_env
403 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
404 TYPE(admm_type), POINTER :: admm_env
405 TYPE(admm_control_type), POINTER :: admm_control
406 CHARACTER(LEN=*) :: basis_type
407
408 CHARACTER(LEN=*), PARAMETER :: routinen = 'aux_admm_init'
409
410 INTEGER :: handle, ispin, nao_aux_fit, natoms, &
411 nelectron, nmo
412 LOGICAL :: do_kpoints
413 REAL(dp) :: maxocc
414 TYPE(cp_blacs_env_type), POINTER :: blacs_env
415 TYPE(cp_fm_struct_type), POINTER :: aux_fit_fm_struct
416 TYPE(cp_fm_type), POINTER :: mo_coeff_aux_fit
417 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s_aux_fit_kp
418 TYPE(dbcsr_type), POINTER :: mo_coeff_b
419 TYPE(dft_control_type), POINTER :: dft_control
420 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos_aux_fit
421 TYPE(mp_para_env_type), POINTER :: para_env
422 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
423 TYPE(qs_ks_env_type), POINTER :: ks_env
424
425 CALL timeset(routinen, handle)
426
427 cpassert(.NOT. ASSOCIATED(admm_env))
428
429 CALL get_qs_env(qs_env, &
430 para_env=para_env, &
431 blacs_env=blacs_env, &
432 ks_env=ks_env, &
433 dft_control=dft_control, &
434 do_kpoints=do_kpoints)
435
436 cpassert(.NOT. do_kpoints)
437 IF (dft_control%qs_control%gapw .OR. dft_control%qs_control%gapw_xc) THEN
438 cpabort("AUX ADMM not possible with GAPW")
439 END IF
440
441 ! setup admm environment
442 CALL get_qs_env(qs_env, natom=natoms, qs_kind_set=qs_kind_set)
443 CALL get_qs_kind_set(qs_kind_set, nsgf=nao_aux_fit, basis_type=basis_type)
444 !
445 CALL admm_env_create(admm_env, admm_control, mos, para_env, natoms, nao_aux_fit)
446 ! no XC correction used
447 NULLIFY (admm_env%xc_section_aux, admm_env%xc_section_primary)
448 ! ADMM neighbor lists and overlap matrices
449 CALL admm_init_hamiltonians(admm_env, qs_env, basis_type)
450 NULLIFY (admm_env%rho_aux_fit, admm_env%rho_aux_fit_buffer)
451 !The ADMM KS matrices
452 CALL admm_alloc_ks_matrices(admm_env, qs_env)
453 !The aux_fit MOs and derivatives
454 ALLOCATE (mos_aux_fit(dft_control%nspins))
455 DO ispin = 1, dft_control%nspins
456 CALL get_mo_set(mo_set=mos(ispin), nmo=nmo, nelectron=nelectron, maxocc=maxocc)
457 CALL allocate_mo_set(mo_set=mos_aux_fit(ispin), nao=nao_aux_fit, nmo=nmo, &
458 nelectron=nelectron, n_el_f=real(nelectron, dp), &
459 maxocc=maxocc, flexible_electron_count=0.0_dp)
460 END DO
461 admm_env%mos_aux_fit => mos_aux_fit
462
463 DO ispin = 1, dft_control%nspins
464 CALL get_mo_set(mo_set=mos(ispin), nmo=nmo)
465 CALL cp_fm_struct_create(aux_fit_fm_struct, context=blacs_env, para_env=para_env, &
466 nrow_global=nao_aux_fit, ncol_global=nmo)
467 CALL get_mo_set(mos_aux_fit(ispin), mo_coeff=mo_coeff_aux_fit, mo_coeff_b=mo_coeff_b)
468 IF (.NOT. ASSOCIATED(mo_coeff_aux_fit)) THEN
469 CALL init_mo_set(mos_aux_fit(ispin), fm_struct=aux_fit_fm_struct, &
470 name="mo_aux_fit"//trim(adjustl(cp_to_string(ispin))))
471 END IF
472 CALL cp_fm_struct_release(aux_fit_fm_struct)
473
474 IF (.NOT. ASSOCIATED(mo_coeff_b)) THEN
475 CALL cp_fm_get_info(mos_aux_fit(ispin)%mo_coeff, ncol_global=nmo)
476 CALL dbcsr_init_p(mos_aux_fit(ispin)%mo_coeff_b)
477 CALL get_admm_env(admm_env, matrix_s_aux_fit_kp=matrix_s_aux_fit_kp)
478 CALL cp_dbcsr_m_by_n_from_row_template(mos_aux_fit(ispin)%mo_coeff_b, &
479 template=matrix_s_aux_fit_kp(1, 1)%matrix, &
480 n=nmo, sym=dbcsr_type_no_symmetry)
481 END IF
482 END DO
483
484 CALL timestop(handle)
485
486 END SUBROUTINE aux_admm_init
487
488! **************************************************************************************************
489!> \brief Sets up the admm_gapw env
490!> \param qs_env ...
491! **************************************************************************************************
492 SUBROUTINE init_admm_gapw(qs_env)
493
494 TYPE(qs_environment_type), POINTER :: qs_env
495
496 INTEGER :: ikind, nkind
497 TYPE(admm_gapw_r3d_rs_type), POINTER :: admm_gapw_env
498 TYPE(admm_type), POINTER :: admm_env
499 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
500 TYPE(dft_control_type), POINTER :: dft_control
501 TYPE(gto_basis_set_type), POINTER :: aux_fit_basis, aux_fit_soft_basis, &
502 orb_basis, soft_basis
503 TYPE(mp_para_env_type), POINTER :: para_env
504 TYPE(qs_kind_type), DIMENSION(:), POINTER :: admm_kind_set, qs_kind_set
505 TYPE(section_vals_type), POINTER :: input
506
507 NULLIFY (admm_kind_set, aux_fit_basis, atomic_kind_set, aux_fit_soft_basis, &
508 dft_control, input, orb_basis, para_env, qs_kind_set, soft_basis)
509
510 CALL get_qs_env(qs_env, admm_env=admm_env, &
511 atomic_kind_set=atomic_kind_set, &
512 dft_control=dft_control, &
513 input=input, &
514 para_env=para_env, &
515 qs_kind_set=qs_kind_set)
516
517 admm_env%do_gapw = .true.
518 ALLOCATE (admm_env%admm_gapw_env)
519 admm_gapw_env => admm_env%admm_gapw_env
520 NULLIFY (admm_gapw_env%local_rho_set)
521 NULLIFY (admm_gapw_env%admm_kind_set)
522 NULLIFY (admm_gapw_env%task_list)
523
524 !Create a new kind set for the ADMM stuff (paw_proj soft AUX_FIT basis, etc)
525 nkind = SIZE(qs_kind_set)
526 ALLOCATE (admm_gapw_env%admm_kind_set(nkind))
527 admm_kind_set => admm_gapw_env%admm_kind_set
528
529 !In this new kind set, we want the AUX_FIT basis to be known as ORB, such that GAPW routines work
530 DO ikind = 1, nkind
531 !copying over simple data of interest from qs_kind_set
532 admm_kind_set(ikind)%name = qs_kind_set(ikind)%name
533 admm_kind_set(ikind)%element_symbol = qs_kind_set(ikind)%element_symbol
534 admm_kind_set(ikind)%natom = qs_kind_set(ikind)%natom
535 admm_kind_set(ikind)%hard_radius = qs_kind_set(ikind)%hard_radius
536 admm_kind_set(ikind)%max_rad_local = qs_kind_set(ikind)%max_rad_local
537 admm_kind_set(ikind)%gpw_type_forced = qs_kind_set(ikind)%gpw_type_forced
538 admm_kind_set(ikind)%ngrid_rad = qs_kind_set(ikind)%ngrid_rad
539 admm_kind_set(ikind)%ngrid_ang = qs_kind_set(ikind)%ngrid_ang
540
541 !copying potentials of interest from qs_kind_set
542 IF (ASSOCIATED(qs_kind_set(ikind)%all_potential)) THEN
543 CALL copy_potential(qs_kind_set(ikind)%all_potential, admm_kind_set(ikind)%all_potential)
544 END IF
545 IF (ASSOCIATED(qs_kind_set(ikind)%gth_potential)) THEN
546 CALL copy_potential(qs_kind_set(ikind)%gth_potential, admm_kind_set(ikind)%gth_potential)
547 END IF
548 IF (ASSOCIATED(qs_kind_set(ikind)%sgp_potential)) THEN
549 CALL copy_potential(qs_kind_set(ikind)%sgp_potential, admm_kind_set(ikind)%sgp_potential)
550 END IF
551
552 NULLIFY (orb_basis)
553 CALL get_qs_kind(qs_kind_set(ikind), basis_set=aux_fit_basis, basis_type="AUX_FIT")
554 CALL copy_gto_basis_set(aux_fit_basis, orb_basis)
555 CALL add_basis_set_to_container(admm_kind_set(ikind)%basis_sets, orb_basis, "ORB")
556 END DO
557
558 !Create the corresponding soft basis set (and projectors)
559 CALL init_gapw_basis_set(admm_kind_set, dft_control%qs_control, input, &
560 modify_qs_control=.false.)
561
562 !Make sure the basis and the projectors are well initialized
563 CALL init_interaction_radii(dft_control%qs_control, admm_kind_set)
564
565 !We also init the atomic grids and harmonics
566 CALL local_rho_set_create(admm_gapw_env%local_rho_set)
567 CALL init_rho_atom(admm_gapw_env%local_rho_set%rho_atom_set, &
568 atomic_kind_set, admm_kind_set, dft_control, para_env)
569
570 !Make sure that any NLCC potential is well initialized
571 CALL init_gapw_nlcc(admm_kind_set)
572
573 !Need to have access to the soft AUX_FIT basis from the qs_env => add it to the qs_kinds
574 DO ikind = 1, nkind
575 NULLIFY (aux_fit_soft_basis)
576 CALL get_qs_kind(admm_kind_set(ikind), basis_set=soft_basis, basis_type="ORB_SOFT")
577 CALL copy_gto_basis_set(soft_basis, aux_fit_soft_basis)
578 CALL add_basis_set_to_container(qs_kind_set(ikind)%basis_sets, aux_fit_soft_basis, "AUX_FIT_SOFT")
579 END DO
580
581 END SUBROUTINE init_admm_gapw
582
583! **************************************************************************************************
584!> \brief Builds the ADMM nmeighbor lists and overlap matrix on the model of qs_energies_init_hamiltonians()
585!> \param admm_env ...
586!> \param qs_env ...
587!> \param aux_basis_type ...
588! **************************************************************************************************
589 SUBROUTINE admm_init_hamiltonians(admm_env, qs_env, aux_basis_type)
590
591 TYPE(admm_type), POINTER :: admm_env
592 TYPE(qs_environment_type), POINTER :: qs_env
593 CHARACTER(len=*) :: aux_basis_type
594
595 CHARACTER(len=*), PARAMETER :: routinen = 'admm_init_hamiltonians'
596
597 INTEGER :: handle, hfx_pot, ikind, nkind
598 LOGICAL :: do_kpoints, mic, molecule_only
599 LOGICAL, ALLOCATABLE, DIMENSION(:) :: aux_fit_present, orb_present
600 REAL(dp) :: eps_schwarz, omega, pdist, roperator, &
601 subcells
602 REAL(dp), ALLOCATABLE, DIMENSION(:) :: aux_fit_radius, orb_radius
603 REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: pair_radius
604 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
605 TYPE(cell_type), POINTER :: cell
606 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s_aux_fit_kp, &
607 matrix_s_aux_fit_vs_orb_kp
608 TYPE(dft_control_type), POINTER :: dft_control
609 TYPE(distribution_1d_type), POINTER :: distribution_1d
610 TYPE(distribution_2d_type), POINTER :: distribution_2d
611 TYPE(gto_basis_set_type), POINTER :: aux_fit_basis_set, orb_basis_set
612 TYPE(kpoint_type), POINTER :: kpoints
613 TYPE(local_atoms_type), ALLOCATABLE, DIMENSION(:) :: atom2d
614 TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
615 TYPE(mp_para_env_type), POINTER :: para_env
616 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
617 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
618 TYPE(qs_ks_env_type), POINTER :: ks_env
619 TYPE(section_vals_type), POINTER :: hfx_sections, neighbor_list_section
620
621 NULLIFY (particle_set, cell, kpoints, distribution_1d, distribution_2d, molecule_set, &
622 atomic_kind_set, dft_control, neighbor_list_section, aux_fit_basis_set, orb_basis_set, &
623 ks_env, para_env, qs_kind_set, matrix_s_aux_fit_kp, matrix_s_aux_fit_vs_orb_kp)
624
625 CALL timeset(routinen, handle)
626
627 CALL get_qs_env(qs_env, nkind=nkind, particle_set=particle_set, cell=cell, kpoints=kpoints, &
628 local_particles=distribution_1d, distribution_2d=distribution_2d, &
629 molecule_set=molecule_set, atomic_kind_set=atomic_kind_set, do_kpoints=do_kpoints, &
630 dft_control=dft_control, para_env=para_env, qs_kind_set=qs_kind_set)
631 ALLOCATE (orb_present(nkind), aux_fit_present(nkind))
632 ALLOCATE (orb_radius(nkind), aux_fit_radius(nkind), pair_radius(nkind, nkind))
633 aux_fit_radius(:) = 0.0_dp
634
635 molecule_only = .false.
636 IF (dft_control%qs_control%do_kg) molecule_only = .true.
637 mic = molecule_only
638 IF (kpoints%nkp > 0) THEN
639 mic = .false.
640 ELSE IF (dft_control%qs_control%semi_empirical) THEN
641 mic = .true.
642 END IF
643
644 pdist = dft_control%qs_control%pairlist_radius
645
646 CALL section_vals_val_get(qs_env%input, "DFT%SUBCELLS", r_val=subcells)
647 neighbor_list_section => section_vals_get_subs_vals(qs_env%input, "DFT%PRINT%NEIGHBOR_LISTS")
648
649 ALLOCATE (atom2d(nkind))
650 CALL atom2d_build(atom2d, distribution_1d, distribution_2d, atomic_kind_set, &
651 molecule_set, molecule_only, particle_set=particle_set)
652
653 DO ikind = 1, nkind
654 CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set, basis_type="ORB")
655 IF (ASSOCIATED(orb_basis_set)) THEN
656 orb_present(ikind) = .true.
657 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, kind_radius=orb_radius(ikind))
658 ELSE
659 orb_present(ikind) = .false.
660 END IF
661
662 CALL get_qs_kind(qs_kind_set(ikind), basis_set=aux_fit_basis_set, basis_type=aux_basis_type)
663 IF (ASSOCIATED(aux_fit_basis_set)) THEN
664 aux_fit_present(ikind) = .true.
665 CALL get_gto_basis_set(gto_basis_set=aux_fit_basis_set, kind_radius=aux_fit_radius(ikind))
666 ELSE
667 aux_fit_present(ikind) = .false.
668 END IF
669 END DO
670
671 IF (pdist < 0.0_dp) THEN
672 pdist = max(plane_distance(1, 0, 0, cell), &
673 plane_distance(0, 1, 0, cell), &
674 plane_distance(0, 0, 1, cell))
675 END IF
676
677 !In case of K-points, we need to add the HFX potential range to sab_aux_fit, because it is used
678 !to populate AUX density and KS matrices
679 roperator = 0.0_dp
680 IF (do_kpoints) THEN
681 hfx_sections => section_vals_get_subs_vals(qs_env%input, "DFT%XC%HF")
682 CALL section_vals_val_get(hfx_sections, "INTERACTION_POTENTIAL%POTENTIAL_TYPE", i_val=hfx_pot)
683
684 SELECT CASE (hfx_pot)
685 CASE (do_potential_id)
686 roperator = 0.0_dp
687 CASE (do_potential_truncated)
688 CALL section_vals_val_get(hfx_sections, "INTERACTION_POTENTIAL%CUTOFF_RADIUS", r_val=roperator)
689 CASE (do_potential_mix_cl_trunc)
690 CALL section_vals_val_get(hfx_sections, "INTERACTION_POTENTIAL%CUTOFF_RADIUS", r_val=roperator)
691 CASE (do_potential_short)
692 CALL section_vals_val_get(hfx_sections, "INTERACTION_POTENTIAL%OMEGA", r_val=omega)
693 CALL section_vals_val_get(hfx_sections, "SCREENING%EPS_SCHWARZ", r_val=eps_schwarz)
694 CALL erfc_cutoff(eps_schwarz, omega, roperator)
695 CASE DEFAULT
696 cpabort("HFX potential not available for K-points (NYI)")
697 END SELECT
698 END IF
699
700 CALL pair_radius_setup(aux_fit_present, aux_fit_present, aux_fit_radius, aux_fit_radius, pair_radius, pdist)
701 pair_radius = pair_radius + cutoff_screen_factor*roperator
702 CALL build_neighbor_lists(admm_env%sab_aux_fit, particle_set, atom2d, cell, pair_radius, &
703 mic=mic, molecular=molecule_only, subcells=subcells, nlname="sab_aux_fit", &
704 stable_images=kpoints%symmetry)
705 CALL build_neighbor_lists(admm_env%sab_aux_fit_asymm, particle_set, atom2d, cell, pair_radius, &
706 mic=mic, symmetric=.false., molecular=molecule_only, subcells=subcells, &
707 nlname="sab_aux_fit_asymm", stable_images=kpoints%symmetry)
708 CALL pair_radius_setup(aux_fit_present, orb_present, aux_fit_radius, orb_radius, pair_radius)
709 CALL build_neighbor_lists(admm_env%sab_aux_fit_vs_orb, particle_set, atom2d, cell, pair_radius, &
710 mic=mic, symmetric=.false., molecular=molecule_only, subcells=subcells, &
711 nlname="sab_aux_fit_vs_orb", stable_images=kpoints%symmetry)
712
713 CALL write_neighbor_lists(admm_env%sab_aux_fit, particle_set, cell, para_env, neighbor_list_section, &
714 "/SAB_AUX_FIT", "sab_aux_fit", "AUX_FIT_ORBITAL AUX_FIT_ORBITAL")
715 CALL write_neighbor_lists(admm_env%sab_aux_fit_vs_orb, particle_set, cell, para_env, neighbor_list_section, &
716 "/SAB_AUX_FIT_VS_ORB", "sab_aux_fit_vs_orb", "ORBITAL AUX_FIT_ORBITAL")
717
718 CALL atom2d_cleanup(atom2d)
719
720 !The ADMM overlap matrices (initially in qs_core_hamiltonian.F)
721 CALL get_qs_env(qs_env, ks_env=ks_env)
722
723 CALL kpoint_transitional_release(admm_env%matrix_s_aux_fit)
724 CALL build_overlap_matrix(ks_env, matrixkp_s=matrix_s_aux_fit_kp, &
725 matrix_name="AUX_FIT_OVERLAP", &
726 basis_type_a=aux_basis_type, &
727 basis_type_b=aux_basis_type, &
728 sab_nl=admm_env%sab_aux_fit)
729 CALL set_2d_pointer(admm_env%matrix_s_aux_fit, matrix_s_aux_fit_kp)
730 CALL kpoint_transitional_release(admm_env%matrix_s_aux_fit_vs_orb)
731 CALL build_overlap_matrix(ks_env, matrixkp_s=matrix_s_aux_fit_vs_orb_kp, &
732 matrix_name="MIXED_OVERLAP", &
733 basis_type_a=aux_basis_type, &
734 basis_type_b="ORB", &
735 sab_nl=admm_env%sab_aux_fit_vs_orb)
736 CALL set_2d_pointer(admm_env%matrix_s_aux_fit_vs_orb, matrix_s_aux_fit_vs_orb_kp)
737
738 CALL timestop(handle)
739
740 END SUBROUTINE admm_init_hamiltonians
741
742! **************************************************************************************************
743!> \brief Updates the ADMM task_list and density based on the model of qs_env_update_s_mstruct()
744!> \param admm_env ...
745!> \param qs_env ...
746!> \param aux_basis_type ...
747! **************************************************************************************************
748 SUBROUTINE admm_update_s_mstruct(admm_env, qs_env, aux_basis_type)
749
750 TYPE(admm_type), POINTER :: admm_env
751 TYPE(qs_environment_type), POINTER :: qs_env
752 CHARACTER(len=*) :: aux_basis_type
753
754 CHARACTER(len=*), PARAMETER :: routinen = 'admm_update_s_mstruct'
755
756 INTEGER :: handle
757 LOGICAL :: skip_load_balance_distributed
758 TYPE(dft_control_type), POINTER :: dft_control
759 TYPE(qs_ks_env_type), POINTER :: ks_env
760
761 NULLIFY (ks_env, dft_control)
762
763 CALL timeset(routinen, handle)
764
765 CALL get_qs_env(qs_env, ks_env=ks_env, dft_control=dft_control)
766
767 !The aux_fit task_list
768 skip_load_balance_distributed = dft_control%qs_control%skip_load_balance_distributed
769 IF (ASSOCIATED(admm_env%task_list_aux_fit)) CALL deallocate_task_list(admm_env%task_list_aux_fit)
770 CALL allocate_task_list(admm_env%task_list_aux_fit)
771 CALL generate_qs_task_list(ks_env, admm_env%task_list_aux_fit, basis_type=aux_basis_type, &
772 reorder_rs_grid_ranks=.false., &
773 skip_load_balance_distributed=skip_load_balance_distributed, &
774 sab_orb_external=admm_env%sab_aux_fit)
775
776 !The aux_fit densities
777 CALL qs_rho_rebuild(admm_env%rho_aux_fit, qs_env=qs_env, admm=.true.)
778 CALL qs_rho_rebuild(admm_env%rho_aux_fit_buffer, qs_env=qs_env, admm=.true.)
779
780 CALL timestop(handle)
781
782 END SUBROUTINE admm_update_s_mstruct
783
784! **************************************************************************************************
785!> \brief Update the admm_gapw_env internals to the current qs_env (i.e. atomic positions)
786!> \param qs_env ...
787! **************************************************************************************************
788 SUBROUTINE update_admm_gapw(qs_env)
789
790 TYPE(qs_environment_type), POINTER :: qs_env
791
792 CHARACTER(len=*), PARAMETER :: routinen = 'update_admm_gapw'
793
794 INTEGER :: handle, ikind, nkind
795 LOGICAL :: paw_atom
796 LOGICAL, ALLOCATABLE, DIMENSION(:) :: aux_present, oce_present
797 REAL(dp) :: subcells
798 REAL(dp), ALLOCATABLE, DIMENSION(:) :: aux_radius, oce_radius
799 REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: pair_radius
800 TYPE(admm_gapw_r3d_rs_type), POINTER :: admm_gapw_env
801 TYPE(admm_type), POINTER :: admm_env
802 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
803 TYPE(cell_type), POINTER :: cell
804 TYPE(dft_control_type), POINTER :: dft_control
805 TYPE(distribution_1d_type), POINTER :: distribution_1d
806 TYPE(distribution_2d_type), POINTER :: distribution_2d
807 TYPE(gto_basis_set_type), POINTER :: aux_fit_basis
808 TYPE(local_atoms_type), ALLOCATABLE, DIMENSION(:) :: atom2d
809 TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
810 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
811 POINTER :: sap_oce
812 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
813 TYPE(paw_proj_set_type), POINTER :: paw_proj
814 TYPE(qs_kind_type), DIMENSION(:), POINTER :: admm_kind_set, qs_kind_set
815 TYPE(qs_ks_env_type), POINTER :: ks_env
816
817 NULLIFY (ks_env, qs_kind_set, admm_kind_set, aux_fit_basis, cell, distribution_1d)
818 NULLIFY (distribution_2d, paw_proj, particle_set, molecule_set, admm_env, admm_gapw_env)
819 NULLIFY (dft_control, atomic_kind_set, sap_oce)
820
821 CALL timeset(routinen, handle)
822
823 CALL get_qs_env(qs_env, ks_env=ks_env, qs_kind_set=qs_kind_set, admm_env=admm_env, &
824 dft_control=dft_control)
825 admm_gapw_env => admm_env%admm_gapw_env
826 admm_kind_set => admm_gapw_env%admm_kind_set
827 nkind = SIZE(qs_kind_set)
828
829 !Update the task lisft for the AUX_FIT_SOFT basis
830 IF (ASSOCIATED(admm_gapw_env%task_list)) CALL deallocate_task_list(admm_gapw_env%task_list)
831 CALL allocate_task_list(admm_gapw_env%task_list)
832
833 !note: we set soft_valid to .FALSE. want to use AUX_FIT_SOFT and not the normal ORB SOFT basis
834 CALL generate_qs_task_list(ks_env, admm_gapw_env%task_list, basis_type="AUX_FIT_SOFT", &
835 reorder_rs_grid_ranks=.false., &
836 skip_load_balance_distributed=dft_control%qs_control%skip_load_balance_distributed, &
837 sab_orb_external=admm_env%sab_aux_fit)
838
839 !Update the precomputed oce integrals
840 !a sap_oce neighbor list is required => build it here
841 ALLOCATE (aux_present(nkind), oce_present(nkind))
842 aux_present = .false.; oce_present = .false.
843 ALLOCATE (aux_radius(nkind), oce_radius(nkind))
844 aux_radius = 0.0_dp; oce_radius = 0.0_dp
845
846 DO ikind = 1, nkind
847 CALL get_qs_kind(qs_kind_set(ikind), basis_set=aux_fit_basis, basis_type="AUX_FIT")
848 IF (ASSOCIATED(aux_fit_basis)) THEN
849 aux_present(ikind) = .true.
850 CALL get_gto_basis_set(aux_fit_basis, kind_radius=aux_radius(ikind))
851 END IF
852
853 !note: get oce info from admm_kind_set
854 CALL get_qs_kind(admm_kind_set(ikind), paw_atom=paw_atom, paw_proj_set=paw_proj)
855 IF (paw_atom) THEN
856 oce_present(ikind) = .true.
857 CALL get_paw_proj_set(paw_proj, rcprj=oce_radius(ikind))
858 END IF
859 END DO
860
861 ALLOCATE (pair_radius(nkind, nkind))
862 pair_radius = 0.0_dp
863 CALL pair_radius_setup(aux_present, oce_present, aux_radius, oce_radius, pair_radius)
864
865 CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set, cell=cell, &
866 distribution_2d=distribution_2d, local_particles=distribution_1d, &
867 particle_set=particle_set, molecule_set=molecule_set)
868 CALL section_vals_val_get(qs_env%input, "DFT%SUBCELLS", r_val=subcells)
869
870 ALLOCATE (atom2d(nkind))
871 CALL atom2d_build(atom2d, distribution_1d, distribution_2d, atomic_kind_set, &
872 molecule_set, .false., particle_set)
873 CALL build_neighbor_lists(sap_oce, particle_set, atom2d, cell, pair_radius, &
874 subcells=subcells, operator_type="ABBA", nlname="AUX_PAW-PRJ")
875 CALL atom2d_cleanup(atom2d)
876
877 !actually compute the oce matrices
878 CALL create_oce_set(admm_gapw_env%oce)
879 CALL allocate_oce_set(admm_gapw_env%oce, nkind)
880
881 !always compute the derivative, cheap anyways
882 CALL build_oce_matrices(admm_gapw_env%oce%intac, calculate_forces=.true., nder=1, &
883 qs_kind_set=admm_kind_set, particle_set=particle_set, &
884 sap_oce=sap_oce, eps_fit=dft_control%qs_control%gapw_control%eps_fit)
885
886 CALL release_neighbor_list_sets(sap_oce)
887
888 CALL timestop(handle)
889
890 END SUBROUTINE update_admm_gapw
891
892! **************************************************************************************************
893!> \brief Allocates the various ADMM KS matrices
894!> \param admm_env ...
895!> \param qs_env ...
896! **************************************************************************************************
897 SUBROUTINE admm_alloc_ks_matrices(admm_env, qs_env)
898
899 TYPE(admm_type), POINTER :: admm_env
900 TYPE(qs_environment_type), POINTER :: qs_env
901
902 CHARACTER(len=*), PARAMETER :: routinen = 'admm_alloc_ks_matrices'
903
904 INTEGER :: handle, ic, ispin
905 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks_aux_fit_dft_kp, &
906 matrix_ks_aux_fit_hfx_kp, &
907 matrix_ks_aux_fit_kp, &
908 matrix_s_aux_fit_kp
909 TYPE(dft_control_type), POINTER :: dft_control
910
911 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)
912
913 CALL timeset(routinen, handle)
914
915 CALL get_qs_env(qs_env, dft_control=dft_control)
916 CALL get_admm_env(admm_env, matrix_s_aux_fit_kp=matrix_s_aux_fit_kp)
917
918 CALL kpoint_transitional_release(admm_env%matrix_ks_aux_fit)
919 CALL kpoint_transitional_release(admm_env%matrix_ks_aux_fit_dft)
920 CALL kpoint_transitional_release(admm_env%matrix_ks_aux_fit_hfx)
921
922 CALL dbcsr_allocate_matrix_set(matrix_ks_aux_fit_kp, dft_control%nspins, dft_control%nimages)
923 CALL dbcsr_allocate_matrix_set(matrix_ks_aux_fit_dft_kp, dft_control%nspins, dft_control%nimages)
924 CALL dbcsr_allocate_matrix_set(matrix_ks_aux_fit_hfx_kp, dft_control%nspins, dft_control%nimages)
925
926 DO ispin = 1, dft_control%nspins
927 DO ic = 1, dft_control%nimages
928 ALLOCATE (matrix_ks_aux_fit_kp(ispin, ic)%matrix)
929 CALL dbcsr_create(matrix_ks_aux_fit_kp(ispin, ic)%matrix, template=matrix_s_aux_fit_kp(1, ic)%matrix, &
930 name="KOHN-SHAM_MATRIX for ADMM")
931 CALL cp_dbcsr_alloc_block_from_nbl(matrix_ks_aux_fit_kp(ispin, ic)%matrix, admm_env%sab_aux_fit)
932 CALL dbcsr_set(matrix_ks_aux_fit_kp(ispin, ic)%matrix, 0.0_dp)
933
934 ALLOCATE (matrix_ks_aux_fit_dft_kp(ispin, ic)%matrix)
935 CALL dbcsr_create(matrix_ks_aux_fit_dft_kp(ispin, ic)%matrix, template=matrix_s_aux_fit_kp(1, 1)%matrix, &
936 name="KOHN-SHAM_MATRIX for ADMM")
937 CALL cp_dbcsr_alloc_block_from_nbl(matrix_ks_aux_fit_dft_kp(ispin, ic)%matrix, admm_env%sab_aux_fit)
938 CALL dbcsr_set(matrix_ks_aux_fit_dft_kp(ispin, ic)%matrix, 0.0_dp)
939
940 ALLOCATE (matrix_ks_aux_fit_hfx_kp(ispin, ic)%matrix)
941 CALL dbcsr_create(matrix_ks_aux_fit_hfx_kp(ispin, ic)%matrix, template=matrix_s_aux_fit_kp(1, 1)%matrix, &
942 name="KOHN-SHAM_MATRIX for ADMM")
943 CALL cp_dbcsr_alloc_block_from_nbl(matrix_ks_aux_fit_hfx_kp(ispin, ic)%matrix, admm_env%sab_aux_fit)
944 CALL dbcsr_set(matrix_ks_aux_fit_hfx_kp(ispin, ic)%matrix, 0.0_dp)
945 END DO
946 END DO
947
948 CALL set_admm_env(admm_env, &
949 matrix_ks_aux_fit_kp=matrix_ks_aux_fit_kp, &
950 matrix_ks_aux_fit_dft_kp=matrix_ks_aux_fit_dft_kp, &
951 matrix_ks_aux_fit_hfx_kp=matrix_ks_aux_fit_hfx_kp)
952
953 CALL timestop(handle)
954
955 END SUBROUTINE admm_alloc_ks_matrices
956
957! **************************************************************************************************
958!> \brief Add the HFX K-point contribution to the real-space Hamiltonians
959!> \param qs_env ...
960!> \param matrix_ks ...
961!> \param energy ...
962!> \param calculate_forces ...
963! **************************************************************************************************
964 SUBROUTINE hfx_ks_matrix_kp(qs_env, matrix_ks, energy, calculate_forces)
965 TYPE(qs_environment_type), POINTER :: qs_env
966 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks
967 TYPE(qs_energy_type), POINTER :: energy
968 LOGICAL, INTENT(in) :: calculate_forces
969
970 CHARACTER(LEN=*), PARAMETER :: routinen = 'hfx_ks_matrix_kp'
971
972 INTEGER :: handle, img, irep, ispin, n_rep_hf, &
973 nimages, nspins
974 LOGICAL :: do_adiabatic_rescaling, &
975 s_mstruct_changed, use_virial
976 REAL(dp) :: eh1, ehfx, eold
977 REAL(dp), ALLOCATABLE, DIMENSION(:) :: hf_energy
978 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks_aux_fit_im, matrix_ks_im
979 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_h, matrix_ks_aux_fit_hfx_kp, &
980 matrix_ks_aux_fit_kp, matrix_ks_orb, &
981 rho_ao_orb
982 TYPE(dft_control_type), POINTER :: dft_control
983 TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data
984 TYPE(mp_para_env_type), POINTER :: para_env
985 TYPE(pw_env_type), POINTER :: pw_env
986 TYPE(pw_poisson_type), POINTER :: poisson_env
987 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
988 TYPE(qs_rho_type), POINTER :: rho_orb
989 TYPE(section_vals_type), POINTER :: adiabatic_rescaling_section, &
990 hfx_sections, input
991 TYPE(virial_type), POINTER :: virial
992
993 CALL timeset(routinen, handle)
994
995 NULLIFY (auxbas_pw_pool, dft_control, hfx_sections, input, &
996 para_env, poisson_env, pw_env, virial, matrix_ks_im, &
997 matrix_ks_orb, rho_ao_orb, matrix_h, matrix_ks_aux_fit_kp, &
998 matrix_ks_aux_fit_im, matrix_ks_aux_fit_hfx_kp)
999
1000 CALL get_qs_env(qs_env=qs_env, &
1001 dft_control=dft_control, &
1002 input=input, &
1003 matrix_h_kp=matrix_h, &
1004 para_env=para_env, &
1005 pw_env=pw_env, &
1006 virial=virial, &
1007 matrix_ks_im=matrix_ks_im, &
1008 s_mstruct_changed=s_mstruct_changed, &
1009 x_data=x_data)
1010
1011 ! No RTP
1012 IF (qs_env%run_rtp) cpabort("No RTP implementation with K-points HFX")
1013
1014 ! No adiabatic rescaling
1015 adiabatic_rescaling_section => section_vals_get_subs_vals(input, "DFT%XC%ADIABATIC_RESCALING")
1016 CALL section_vals_get(adiabatic_rescaling_section, explicit=do_adiabatic_rescaling)
1017 IF (do_adiabatic_rescaling) cpabort("No adiabatic rescaling implementation with K-points HFX")
1018
1019 IF (dft_control%do_admm) THEN
1020 CALL get_admm_env(qs_env%admm_env, matrix_ks_aux_fit_kp=matrix_ks_aux_fit_kp, &
1021 matrix_ks_aux_fit_im=matrix_ks_aux_fit_im, &
1022 matrix_ks_aux_fit_hfx_kp=matrix_ks_aux_fit_hfx_kp)
1023 END IF
1024
1025 nspins = dft_control%nspins
1026 nimages = dft_control%nimages
1027
1028 use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
1029 IF (use_virial .AND. calculate_forces) virial%pv_fock_4c = 0.0_dp
1030
1031 hfx_sections => section_vals_get_subs_vals(input, "DFT%XC%HF")
1032 CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf)
1033
1034 ! *** Initialize the auxiliary ks matrix to zero if required
1035 IF (dft_control%do_admm) THEN
1036 DO ispin = 1, nspins
1037 DO img = 1, nimages
1038 CALL dbcsr_set(matrix_ks_aux_fit_kp(ispin, img)%matrix, 0.0_dp)
1039 END DO
1040 END DO
1041 END IF
1042 DO ispin = 1, nspins
1043 DO img = 1, nimages
1044 CALL dbcsr_set(matrix_ks(ispin, img)%matrix, 0.0_dp)
1045 END DO
1046 END DO
1047
1048 ALLOCATE (hf_energy(n_rep_hf))
1049
1050 eold = 0.0_dp
1051
1052 DO irep = 1, n_rep_hf
1053
1054 ! fetch the correct matrices for normal HFX or ADMM
1055 IF (dft_control%do_admm) THEN
1056 CALL get_admm_env(qs_env%admm_env, matrix_ks_aux_fit_kp=matrix_ks_orb, rho_aux_fit=rho_orb)
1057 ELSE
1058 CALL get_qs_env(qs_env=qs_env, matrix_ks_kp=matrix_ks_orb, rho=rho_orb)
1059 END IF
1060 CALL qs_rho_get(rho_struct=rho_orb, rho_ao_kp=rho_ao_orb)
1061
1062 ! Finally the real hfx calulation
1063 ehfx = 0.0_dp
1064
1065 IF (.NOT. x_data(irep, 1)%do_hfx_ri) THEN
1066 cpabort("Only RI-HFX is implemented for K-points")
1067 END IF
1068
1069 CALL hfx_ri_update_ks_kp(qs_env, x_data(irep, 1)%ri_data, matrix_ks_orb, ehfx, &
1070 rho_ao_orb, s_mstruct_changed, nspins, &
1071 x_data(irep, 1)%general_parameter%fraction)
1072
1073 IF (calculate_forces) THEN
1074 !Scale auxiliary density matrix for ADMMP (see Merlot2014) with gsi(ispin) to scale force
1075 IF (dft_control%do_admm) THEN
1076 CALL scale_dm(qs_env, rho_ao_orb, scale_back=.false.)
1077 END IF
1078
1079 CALL hfx_ri_update_forces_kp(qs_env, x_data(irep, 1)%ri_data, nspins, &
1080 x_data(irep, 1)%general_parameter%fraction, &
1081 rho_ao_orb, use_virial=use_virial)
1082
1083 IF (dft_control%do_admm) THEN
1084 CALL scale_dm(qs_env, rho_ao_orb, scale_back=.true.)
1085 END IF
1086 END IF
1087
1088 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, poisson_env=poisson_env)
1089 eh1 = ehfx - eold
1090 CALL pw_hfx(qs_env, eh1, hfx_sections, poisson_env, auxbas_pw_pool, irep)
1091 eold = ehfx
1092
1093 END DO
1094
1095 ! *** Set the total HFX energy
1096 energy%ex = ehfx
1097
1098 ! *** Add Core-Hamiltonian-Matrix ***
1099 DO ispin = 1, nspins
1100 DO img = 1, nimages
1101 CALL dbcsr_add(matrix_ks(ispin, img)%matrix, matrix_h(1, img)%matrix, &
1102 1.0_dp, 1.0_dp)
1103 END DO
1104 END DO
1105 IF (use_virial .AND. calculate_forces) THEN
1106 virial%pv_exx = virial%pv_exx - virial%pv_fock_4c
1107 virial%pv_virial = virial%pv_virial - virial%pv_fock_4c
1108 virial%pv_calculate = .false.
1109 END IF
1110
1111 !update the hfx aux_fit matrix
1112 IF (dft_control%do_admm) THEN
1113 DO ispin = 1, nspins
1114 DO img = 1, nimages
1115 CALL dbcsr_add(matrix_ks_aux_fit_hfx_kp(ispin, img)%matrix, matrix_ks_aux_fit_kp(ispin, img)%matrix, &
1116 0.0_dp, 1.0_dp)
1117 END DO
1118 END DO
1119 END IF
1120
1121 CALL timestop(handle)
1122
1123 END SUBROUTINE hfx_ks_matrix_kp
1124
1125! **************************************************************************************************
1126!> \brief Add the hfx contributions to the Hamiltonian
1127!>
1128!> \param qs_env ...
1129!> \param matrix_ks ...
1130!> \param rho ...
1131!> \param energy ...
1132!> \param calculate_forces ...
1133!> \param just_energy ...
1134!> \param v_rspace_new ...
1135!> \param v_tau_rspace ...
1136!> \param ext_xc_section ...
1137!> \par History
1138!> refactoring 03-2011 [MI]
1139! **************************************************************************************************
1140
1141 SUBROUTINE hfx_ks_matrix(qs_env, matrix_ks, rho, energy, calculate_forces, &
1142 just_energy, v_rspace_new, v_tau_rspace, ext_xc_section)
1143
1144 TYPE(qs_environment_type), POINTER :: qs_env
1145 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks
1146 TYPE(qs_rho_type), POINTER :: rho
1147 TYPE(qs_energy_type), POINTER :: energy
1148 LOGICAL, INTENT(in) :: calculate_forces, just_energy
1149 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: v_rspace_new, v_tau_rspace
1150 TYPE(section_vals_type), OPTIONAL, POINTER :: ext_xc_section
1151
1152 CHARACTER(LEN=*), PARAMETER :: routinen = 'hfx_ks_matrix'
1153
1154 INTEGER :: handle, img, irep, ispin, mspin, &
1155 n_rep_hf, nimages, ns, nspins
1156 LOGICAL :: distribute_fock_matrix, &
1157 do_adiabatic_rescaling, &
1158 hfx_treat_lsd_in_core, &
1159 s_mstruct_changed, use_virial
1160 REAL(dp) :: eh1, ehfx, ehfxrt, eold
1161 REAL(dp), ALLOCATABLE, DIMENSION(:) :: hf_energy
1162 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks_1d, matrix_ks_aux_fit, &
1163 matrix_ks_aux_fit_hfx, matrix_ks_aux_fit_im, matrix_ks_im, rho_ao_1d, rho_ao_resp
1164 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_h, matrix_h_im, matrix_ks_orb, &
1165 rho_ao_orb
1166 TYPE(dft_control_type), POINTER :: dft_control
1167 TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data
1168 TYPE(mo_set_type), DIMENSION(:), POINTER :: mo_array
1169 TYPE(mp_para_env_type), POINTER :: para_env
1170 TYPE(pw_env_type), POINTER :: pw_env
1171 TYPE(pw_poisson_type), POINTER :: poisson_env
1172 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1173 TYPE(qs_rho_type), POINTER :: rho_orb
1174 TYPE(rt_prop_type), POINTER :: rtp
1175 TYPE(section_vals_type), POINTER :: adiabatic_rescaling_section, &
1176 hfx_sections, input
1177 TYPE(virial_type), POINTER :: virial
1178
1179 CALL timeset(routinen, handle)
1180
1181 NULLIFY (auxbas_pw_pool, dft_control, hfx_sections, input, &
1182 para_env, poisson_env, pw_env, virial, matrix_ks_im, &
1183 matrix_ks_orb, rho_ao_orb, matrix_h, matrix_h_im, matrix_ks_aux_fit, &
1184 matrix_ks_aux_fit_im, matrix_ks_aux_fit_hfx)
1185
1186 CALL get_qs_env(qs_env=qs_env, &
1187 dft_control=dft_control, &
1188 input=input, &
1189 matrix_h_kp=matrix_h, &
1190 matrix_h_im_kp=matrix_h_im, &
1191 para_env=para_env, &
1192 pw_env=pw_env, &
1193 virial=virial, &
1194 matrix_ks_im=matrix_ks_im, &
1195 s_mstruct_changed=s_mstruct_changed, &
1196 x_data=x_data)
1197
1198 IF (dft_control%do_admm) THEN
1199 CALL get_admm_env(qs_env%admm_env, mos_aux_fit=mo_array, matrix_ks_aux_fit=matrix_ks_aux_fit, &
1200 matrix_ks_aux_fit_im=matrix_ks_aux_fit_im, matrix_ks_aux_fit_hfx=matrix_ks_aux_fit_hfx)
1201 ELSE
1202 CALL get_qs_env(qs_env=qs_env, mos=mo_array)
1203 END IF
1204
1205 nspins = dft_control%nspins
1206 nimages = dft_control%nimages
1207
1208 use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
1209
1210 IF (use_virial .AND. calculate_forces) virial%pv_fock_4c = 0.0_dp
1211
1212 hfx_sections => section_vals_get_subs_vals(input, "DFT%XC%HF")
1213 IF (PRESENT(ext_xc_section)) hfx_sections => section_vals_get_subs_vals(ext_xc_section, "HF")
1214
1215 CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf)
1216 CALL section_vals_val_get(hfx_sections, "TREAT_LSD_IN_CORE", l_val=hfx_treat_lsd_in_core, &
1217 i_rep_section=1)
1218 adiabatic_rescaling_section => section_vals_get_subs_vals(input, "DFT%XC%ADIABATIC_RESCALING")
1219 CALL section_vals_get(adiabatic_rescaling_section, explicit=do_adiabatic_rescaling)
1220
1221 ! *** Initialize the auxiliary ks matrix to zero if required
1222 IF (dft_control%do_admm) THEN
1223 DO ispin = 1, nspins
1224 CALL dbcsr_set(matrix_ks_aux_fit(ispin)%matrix, 0.0_dp)
1225 END DO
1226 END IF
1227 DO ispin = 1, nspins
1228 DO img = 1, nimages
1229 CALL dbcsr_set(matrix_ks(ispin, img)%matrix, 0.0_dp)
1230 END DO
1231 END DO
1232
1233 CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf)
1234
1235 ALLOCATE (hf_energy(n_rep_hf))
1236
1237 eold = 0.0_dp
1238
1239 DO irep = 1, n_rep_hf
1240 ! Remember: Vhfx is added, energy is calclulated from total Vhfx,
1241 ! so energy of last iteration is correct
1242
1243 IF (do_adiabatic_rescaling .AND. hfx_treat_lsd_in_core) THEN
1244 cpabort("HFX_TREAT_LSD_IN_CORE not implemented for adiabatically rescaled hybrids")
1245 END IF
1246 ! everything is calculated with adiabatic rescaling but the potential is not added in a first step
1247 distribute_fock_matrix = .NOT. do_adiabatic_rescaling
1248
1249 mspin = 1
1250 IF (hfx_treat_lsd_in_core) mspin = nspins
1251
1252 ! fetch the correct matrices for normal HFX or ADMM
1253 IF (dft_control%do_admm) THEN
1254 CALL get_admm_env(qs_env%admm_env, matrix_ks_aux_fit=matrix_ks_1d, rho_aux_fit=rho_orb)
1255 ns = SIZE(matrix_ks_1d)
1256 matrix_ks_orb(1:ns, 1:1) => matrix_ks_1d(1:ns)
1257 ELSE
1258 CALL get_qs_env(qs_env=qs_env, matrix_ks_kp=matrix_ks_orb, rho=rho_orb)
1259 END IF
1260 CALL qs_rho_get(rho_struct=rho_orb, rho_ao_kp=rho_ao_orb)
1261 ! Finally the real hfx calulation
1262 ehfx = 0.0_dp
1263
1264 IF (x_data(irep, 1)%do_hfx_ri) THEN
1265
1266 CALL hfx_ri_update_ks(qs_env, x_data(irep, 1)%ri_data, matrix_ks_orb, ehfx, &
1267 mo_array, rho_ao_orb, &
1268 s_mstruct_changed, nspins, &
1269 x_data(irep, 1)%general_parameter%fraction)
1270 IF (dft_control%do_admm) THEN
1271 !for ADMMS, we need the exchange matrix k(d) for both spins
1272 DO ispin = 1, nspins
1273 CALL dbcsr_copy(matrix_ks_aux_fit_hfx(ispin)%matrix, matrix_ks_orb(ispin, 1)%matrix, &
1274 name="HF exch. part of matrix_ks_aux_fit for ADMMS")
1275 END DO
1276 END IF
1277
1278 ELSE
1279
1280 DO ispin = 1, mspin
1281 CALL integrate_four_center(qs_env, x_data, matrix_ks_orb, eh1, rho_ao_orb, hfx_sections, &
1282 para_env, s_mstruct_changed, irep, distribute_fock_matrix, &
1283 ispin=ispin)
1284 ehfx = ehfx + eh1
1285 END DO
1286 END IF
1287
1288 IF (calculate_forces .AND. .NOT. do_adiabatic_rescaling) THEN
1289 !Scale auxiliary density matrix for ADMMP (see Merlot2014) with gsi(ispin) to scale force
1290 IF (dft_control%do_admm) THEN
1291 CALL scale_dm(qs_env, rho_ao_orb, scale_back=.false.)
1292 END IF
1293 NULLIFY (rho_ao_resp)
1294
1295 IF (x_data(irep, 1)%do_hfx_ri) THEN
1296
1297 CALL hfx_ri_update_forces(qs_env, x_data(irep, 1)%ri_data, nspins, &
1298 x_data(irep, 1)%general_parameter%fraction, &
1299 rho_ao=rho_ao_orb, mos=mo_array, &
1300 rho_ao_resp=rho_ao_resp, &
1301 use_virial=use_virial)
1302
1303 ELSE
1304
1305 CALL derivatives_four_center(qs_env, rho_ao_orb, rho_ao_resp, hfx_sections, &
1306 para_env, irep, use_virial)
1307
1308 END IF
1309
1310 !Scale auxiliary density matrix for ADMMP back with 1/gsi(ispin)
1311 IF (dft_control%do_admm) THEN
1312 CALL scale_dm(qs_env, rho_ao_orb, scale_back=.true.)
1313 END IF
1314 END IF
1315
1316 !! If required, the calculation of the forces will be done later with adiabatic rescaling
1317 IF (do_adiabatic_rescaling) hf_energy(irep) = ehfx
1318
1319 ! special case RTP/EMD we have a full complex density and HFX has a contribution from the imaginary part
1320 ehfxrt = 0.0_dp
1321 IF (qs_env%run_rtp) THEN
1322
1323 CALL get_qs_env(qs_env=qs_env, rtp=rtp)
1324 DO ispin = 1, nspins
1325 CALL dbcsr_set(matrix_ks_im(ispin)%matrix, 0.0_dp)
1326 END DO
1327 IF (dft_control%do_admm) THEN
1328 ! matrix_ks_orb => matrix_ks_aux_fit_im
1329 ns = SIZE(matrix_ks_aux_fit_im)
1330 matrix_ks_orb(1:ns, 1:1) => matrix_ks_aux_fit_im(1:ns)
1331 DO ispin = 1, nspins
1332 CALL dbcsr_set(matrix_ks_aux_fit_im(ispin)%matrix, 0.0_dp)
1333 END DO
1334 ELSE
1335 ! matrix_ks_orb => matrix_ks_im
1336 ns = SIZE(matrix_ks_im)
1337 matrix_ks_orb(1:ns, 1:1) => matrix_ks_im(1:ns)
1338 END IF
1339
1340 CALL qs_rho_get(rho_orb, rho_ao_im=rho_ao_1d)
1341 ns = SIZE(rho_ao_1d)
1342 rho_ao_orb(1:ns, 1:1) => rho_ao_1d(1:ns)
1343
1344 ehfxrt = 0.0_dp
1345
1346 IF (x_data(irep, 1)%do_hfx_ri) THEN
1347 CALL hfx_ri_update_ks(qs_env, x_data(irep, 1)%ri_data, matrix_ks_orb, ehfx, &
1348 mo_array, rho_ao_orb, &
1349 .false., nspins, &
1350 x_data(irep, 1)%general_parameter%fraction)
1351 IF (dft_control%do_admm) THEN
1352 !for ADMMS, we need the exchange matrix k(d) for both spins
1353 DO ispin = 1, nspins
1354 CALL dbcsr_copy(matrix_ks_aux_fit_hfx(ispin)%matrix, matrix_ks_orb(ispin, 1)%matrix, &
1355 name="HF exch. part of matrix_ks_aux_fit for ADMMS")
1356 END DO
1357 END IF
1358
1359 ELSE
1360 DO ispin = 1, mspin
1361 CALL integrate_four_center(qs_env, x_data, matrix_ks_orb, eh1, rho_ao_orb, hfx_sections, &
1362 para_env, .false., irep, distribute_fock_matrix, &
1363 ispin=ispin)
1364 ehfxrt = ehfxrt + eh1
1365 END DO
1366 END IF
1367
1368 IF (calculate_forces .AND. .NOT. do_adiabatic_rescaling) THEN
1369 NULLIFY (rho_ao_resp)
1370
1371 IF (x_data(irep, 1)%do_hfx_ri) THEN
1372
1373 CALL hfx_ri_update_forces(qs_env, x_data(irep, 1)%ri_data, nspins, &
1374 x_data(irep, 1)%general_parameter%fraction, &
1375 rho_ao=rho_ao_orb, mos=mo_array, &
1376 use_virial=use_virial)
1377
1378 ELSE
1379 CALL derivatives_four_center(qs_env, rho_ao_orb, rho_ao_resp, hfx_sections, &
1380 para_env, irep, use_virial)
1381 END IF
1382 END IF
1383
1384 !! If required, the calculation of the forces will be done later with adiabatic rescaling
1385 IF (do_adiabatic_rescaling) hf_energy(irep) = ehfx + ehfxrt
1386
1387 IF (dft_control%rtp_control%velocity_gauge) THEN
1388 cpassert(ASSOCIATED(matrix_h_im))
1389 DO ispin = 1, nspins
1390 CALL dbcsr_add(matrix_ks_im(ispin)%matrix, matrix_h_im(1, 1)%matrix, &
1391 1.0_dp, 1.0_dp)
1392 END DO
1393 END IF
1394
1395 END IF
1396
1397 IF (.NOT. qs_env%run_rtp) THEN
1398 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
1399 poisson_env=poisson_env)
1400 eh1 = ehfx - eold
1401 CALL pw_hfx(qs_env, eh1, hfx_sections, poisson_env, auxbas_pw_pool, irep)
1402 eold = ehfx
1403 END IF
1404
1405 END DO
1406
1407 ! *** Set the total HFX energy
1408 energy%ex = ehfx + ehfxrt
1409
1410 ! *** Add Core-Hamiltonian-Matrix ***
1411 DO ispin = 1, nspins
1412 DO img = 1, nimages
1413 CALL dbcsr_add(matrix_ks(ispin, img)%matrix, matrix_h(1, img)%matrix, &
1414 1.0_dp, 1.0_dp)
1415 END DO
1416 END DO
1417 IF (use_virial .AND. calculate_forces) THEN
1418 virial%pv_exx = virial%pv_exx - virial%pv_fock_4c
1419 virial%pv_virial = virial%pv_virial - virial%pv_fock_4c
1420 virial%pv_calculate = .false.
1421 END IF
1422
1423 !! If we perform adiabatic rescaling we are now able to rescale the xc-potential
1424 IF (do_adiabatic_rescaling) THEN
1425 CALL rescale_xc_potential(qs_env, matrix_ks, rho, energy, v_rspace_new, v_tau_rspace, &
1426 hf_energy, just_energy, calculate_forces, use_virial)
1427 END IF ! do_adiabatic_rescaling
1428
1429 !update the hfx aux_fit matrixIF (dft_control%do_admm) THEN
1430 IF (dft_control%do_admm) THEN
1431 DO ispin = 1, nspins
1432 CALL dbcsr_add(matrix_ks_aux_fit_hfx(ispin)%matrix, matrix_ks_aux_fit(ispin)%matrix, &
1433 0.0_dp, 1.0_dp)
1434 END DO
1435 END IF
1436
1437 CALL timestop(handle)
1438
1439 END SUBROUTINE hfx_ks_matrix
1440
1441! **************************************************************************************************
1442!> \brief This routine modifies the xc section depending on the potential type
1443!> used for the HF exchange and the resulting correction term. Currently
1444!> three types of corrections are implemented:
1445!>
1446!> coulomb: Ex,hf = Ex,hf' + (PBEx-PBEx')
1447!> shortrange: Ex,hf = Ex,hf' + (XWPBEX-XWPBEX')
1448!> truncated: Ex,hf = Ex,hf' + ( (XWPBEX0-PBE_HOLE_TC_LR) -(XWPBEX0-PBE_HOLE_TC_LR)' )
1449!>
1450!> with ' denoting the auxiliary basis set and
1451!>
1452!> PBEx: PBE exchange functional
1453!> XWPBEX: PBE exchange hole for short-range potential (erfc(omega*r)/r)
1454!> XWPBEX0: PBE exchange hole for standard coulomb potential
1455!> PBE_HOLE_TC_LR: PBE exchange hole for longrange truncated coulomb potential
1456!>
1457!> Above explanation is correct for the deafult case. If a specific functional is requested
1458!> for the correction term (cfun), we get
1459!> Ex,hf = Ex,hf' + (cfun-cfun')
1460!> for all cases of operators.
1461!>
1462!> \param x_data ...
1463!> \param xc_section the original xc_section
1464!> \param admm_env the ADMM environment
1465!> \par History
1466!> 12.2009 created [Manuel Guidon]
1467!> 05.2021 simplify for case of no correction [JGH]
1468!> \author Manuel Guidon
1469! **************************************************************************************************
1470 SUBROUTINE create_admm_xc_section(x_data, xc_section, admm_env)
1471 TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data
1472 TYPE(section_vals_type), POINTER :: xc_section
1473 TYPE(admm_type), POINTER :: admm_env
1474
1475 LOGICAL, PARAMETER :: debug_functional = .false.
1476#if defined (__LIBXC)
1477 REAL(kind=dp), PARAMETER :: x_factor_c = 0.930525736349100025_dp
1478#endif
1479
1480 CHARACTER(LEN=20) :: name_x_func
1481 INTEGER :: hfx_potential_type, ifun, iounit, nfun
1482 LOGICAL :: funct_found
1483 REAL(dp) :: cutoff_radius, hfx_fraction, omega, &
1484 scale_coulomb, scale_longrange, scale_x
1485 TYPE(cp_logger_type), POINTER :: logger
1486 TYPE(section_vals_type), POINTER :: xc_fun, xc_fun_section
1487
1488 logger => cp_get_default_logger()
1489 NULLIFY (admm_env%xc_section_aux, admm_env%xc_section_primary)
1490
1491 !! ** Duplicate existing xc-section
1492 CALL section_vals_duplicate(xc_section, admm_env%xc_section_aux)
1493 CALL section_vals_duplicate(xc_section, admm_env%xc_section_primary)
1494 !** Now modify the auxiliary basis
1495 !** First remove all functionals
1496 xc_fun_section => section_vals_get_subs_vals(admm_env%xc_section_aux, "XC_FUNCTIONAL")
1497
1498 !* Overwrite possible shortcut
1499 CALL section_vals_val_set(xc_fun_section, "_SECTION_PARAMETERS_", &
1500 i_val=xc_funct_no_shortcut)
1501
1502 !** Get number of Functionals in the list
1503 ifun = 0
1504 nfun = 0
1505 DO
1506 ifun = ifun + 1
1507 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1508 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1509 nfun = nfun + 1
1510 END DO
1511
1512 ifun = 0
1513 DO ifun = 1, nfun
1514 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=1)
1515 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1516 CALL section_vals_remove_values(xc_fun)
1517 END DO
1518
1519 IF (ASSOCIATED(x_data)) THEN
1520 hfx_potential_type = x_data(1, 1)%potential_parameter%potential_type
1521 hfx_fraction = x_data(1, 1)%general_parameter%fraction
1522 ELSE
1523 cpwarn("ADMM requested without a DFT%XC%HF section. It will be ignored for the SCF.")
1524 admm_env%aux_exch_func = do_admm_aux_exch_func_none
1525 END IF
1526
1527 !in case of no admm exchange corr., no auxiliary exchange functional needed
1528 IF (admm_env%aux_exch_func == do_admm_aux_exch_func_none) THEN
1529 CALL section_vals_val_set(xc_fun_section, "_SECTION_PARAMETERS_", &
1530 i_val=xc_none)
1531 hfx_fraction = 0.0_dp
1532 ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_default) THEN
1533 ! default PBE Functional
1534 !! ** Add functionals evaluated with auxiliary basis
1535 SELECT CASE (hfx_potential_type)
1536 CASE (do_potential_coulomb)
1537 CALL section_vals_val_set(xc_fun_section, "PBE%_SECTION_PARAMETERS_", &
1538 l_val=.true.)
1539 CALL section_vals_val_set(xc_fun_section, "PBE%SCALE_X", &
1540 r_val=-hfx_fraction)
1541 CALL section_vals_val_set(xc_fun_section, "PBE%SCALE_C", &
1542 r_val=0.0_dp)
1543 CASE (do_potential_short)
1544 omega = x_data(1, 1)%potential_parameter%omega
1545 CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1546 l_val=.true.)
1547 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1548 r_val=-hfx_fraction)
1549 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1550 r_val=0.0_dp)
1551 CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1552 r_val=omega)
1553 CASE (do_potential_truncated)
1554 cutoff_radius = x_data(1, 1)%potential_parameter%cutoff_radius
1555 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%_SECTION_PARAMETERS_", &
1556 l_val=.true.)
1557 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1558 r_val=hfx_fraction)
1559 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
1560 r_val=cutoff_radius)
1561 CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1562 l_val=.true.)
1563 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1564 r_val=0.0_dp)
1565 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1566 r_val=-hfx_fraction)
1567 CASE (do_potential_long)
1568 omega = x_data(1, 1)%potential_parameter%omega
1569 CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1570 l_val=.true.)
1571 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1572 r_val=hfx_fraction)
1573 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1574 r_val=-hfx_fraction)
1575 CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1576 r_val=omega)
1577 CASE (do_potential_mix_cl)
1578 omega = x_data(1, 1)%potential_parameter%omega
1579 scale_coulomb = x_data(1, 1)%potential_parameter%scale_coulomb
1580 scale_longrange = x_data(1, 1)%potential_parameter%scale_longrange
1581 CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1582 l_val=.true.)
1583 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1584 r_val=hfx_fraction*scale_longrange)
1585 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1586 r_val=-hfx_fraction*(scale_longrange + scale_coulomb))
1587 CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1588 r_val=omega)
1589 CASE (do_potential_mix_cl_trunc)
1590 omega = x_data(1, 1)%potential_parameter%omega
1591 cutoff_radius = x_data(1, 1)%potential_parameter%cutoff_radius
1592 scale_coulomb = x_data(1, 1)%potential_parameter%scale_coulomb
1593 scale_longrange = x_data(1, 1)%potential_parameter%scale_longrange
1594 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%_SECTION_PARAMETERS_", &
1595 l_val=.true.)
1596 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1597 r_val=hfx_fraction*(scale_longrange + scale_coulomb))
1598 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
1599 r_val=cutoff_radius)
1600 CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1601 l_val=.true.)
1602 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1603 r_val=hfx_fraction*scale_longrange)
1604 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1605 r_val=-hfx_fraction*(scale_longrange + scale_coulomb))
1606 CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1607 r_val=omega)
1608 CASE DEFAULT
1609 cpabort("Unknown potential operator!")
1610 END SELECT
1611
1612 !** Now modify the functionals for the primary basis
1613 xc_fun_section => section_vals_get_subs_vals(admm_env%xc_section_primary, "XC_FUNCTIONAL")
1614 !* Overwrite possible shortcut
1615 CALL section_vals_val_set(xc_fun_section, "_SECTION_PARAMETERS_", &
1616 i_val=xc_funct_no_shortcut)
1617
1618 SELECT CASE (hfx_potential_type)
1619 CASE (do_potential_coulomb)
1620 ifun = 0
1621 funct_found = .false.
1622 DO
1623 ifun = ifun + 1
1624 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1625 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1626 IF (xc_fun%section%name == "PBE") THEN
1627 funct_found = .true.
1628 END IF
1629 END DO
1630 IF (.NOT. funct_found) THEN
1631 CALL section_vals_val_set(xc_fun_section, "PBE%_SECTION_PARAMETERS_", &
1632 l_val=.true.)
1633 CALL section_vals_val_set(xc_fun_section, "PBE%SCALE_X", &
1634 r_val=hfx_fraction)
1635 CALL section_vals_val_set(xc_fun_section, "PBE%SCALE_C", &
1636 r_val=0.0_dp)
1637 ELSE
1638 CALL section_vals_val_get(xc_fun_section, "PBE%SCALE_X", &
1639 r_val=scale_x)
1640 scale_x = scale_x + hfx_fraction
1641 CALL section_vals_val_set(xc_fun_section, "PBE%SCALE_X", &
1642 r_val=scale_x)
1643 END IF
1644 CASE (do_potential_short)
1645 omega = x_data(1, 1)%potential_parameter%omega
1646 ifun = 0
1647 funct_found = .false.
1648 DO
1649 ifun = ifun + 1
1650 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1651 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1652 IF (xc_fun%section%name == "XWPBE") THEN
1653 funct_found = .true.
1654 END IF
1655 END DO
1656 IF (.NOT. funct_found) THEN
1657 CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1658 l_val=.true.)
1659 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1660 r_val=hfx_fraction)
1661 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1662 r_val=0.0_dp)
1663 CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1664 r_val=omega)
1665 ELSE
1666 CALL section_vals_val_get(xc_fun_section, "XWPBE%SCALE_X", &
1667 r_val=scale_x)
1668 scale_x = scale_x + hfx_fraction
1669 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1670 r_val=scale_x)
1671 END IF
1672 CASE (do_potential_long)
1673 omega = x_data(1, 1)%potential_parameter%omega
1674 ifun = 0
1675 funct_found = .false.
1676 DO
1677 ifun = ifun + 1
1678 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1679 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1680 IF (xc_fun%section%name == "XWPBE") THEN
1681 funct_found = .true.
1682 END IF
1683 END DO
1684 IF (.NOT. funct_found) THEN
1685 CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1686 l_val=.true.)
1687 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1688 r_val=-hfx_fraction)
1689 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1690 r_val=hfx_fraction)
1691 CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1692 r_val=omega)
1693 ELSE
1694 CALL section_vals_val_get(xc_fun_section, "XWPBE%SCALE_X", &
1695 r_val=scale_x)
1696 scale_x = scale_x - hfx_fraction
1697 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1698 r_val=scale_x)
1699 CALL section_vals_val_get(xc_fun_section, "XWPBE%SCALE_X0", &
1700 r_val=scale_x)
1701 scale_x = scale_x + hfx_fraction
1702 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1703 r_val=scale_x)
1704
1705 CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1706 r_val=omega)
1707 END IF
1708 CASE (do_potential_truncated)
1709 cutoff_radius = x_data(1, 1)%potential_parameter%cutoff_radius
1710 ifun = 0
1711 funct_found = .false.
1712 DO
1713 ifun = ifun + 1
1714 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1715 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1716 IF (xc_fun%section%name == "PBE_HOLE_T_C_LR") THEN
1717 funct_found = .true.
1718 END IF
1719 END DO
1720 IF (.NOT. funct_found) THEN
1721 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%_SECTION_PARAMETERS_", &
1722 l_val=.true.)
1723 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1724 r_val=-hfx_fraction)
1725 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
1726 r_val=cutoff_radius)
1727 ELSE
1728 CALL section_vals_val_get(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1729 r_val=scale_x)
1730 scale_x = scale_x - hfx_fraction
1731 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1732 r_val=scale_x)
1733 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
1734 r_val=cutoff_radius)
1735 END IF
1736 ifun = 0
1737 funct_found = .false.
1738 DO
1739 ifun = ifun + 1
1740 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1741 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1742 IF (xc_fun%section%name == "XWPBE") THEN
1743 funct_found = .true.
1744 END IF
1745 END DO
1746 IF (.NOT. funct_found) THEN
1747 CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1748 l_val=.true.)
1749 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1750 r_val=hfx_fraction)
1751 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1752 r_val=0.0_dp)
1753
1754 ELSE
1755 CALL section_vals_val_get(xc_fun_section, "XWPBE%SCALE_X0", &
1756 r_val=scale_x)
1757 scale_x = scale_x + hfx_fraction
1758 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1759 r_val=scale_x)
1760 END IF
1761 CASE (do_potential_mix_cl_trunc)
1762 cutoff_radius = x_data(1, 1)%potential_parameter%cutoff_radius
1763 omega = x_data(1, 1)%potential_parameter%omega
1764 scale_coulomb = x_data(1, 1)%potential_parameter%scale_coulomb
1765 scale_longrange = x_data(1, 1)%potential_parameter%scale_longrange
1766 ifun = 0
1767 funct_found = .false.
1768 DO
1769 ifun = ifun + 1
1770 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1771 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1772 IF (xc_fun%section%name == "PBE_HOLE_T_C_LR") THEN
1773 funct_found = .true.
1774 END IF
1775 END DO
1776 IF (.NOT. funct_found) THEN
1777 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%_SECTION_PARAMETERS_", &
1778 l_val=.true.)
1779 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1780 r_val=-hfx_fraction*(scale_coulomb + scale_longrange))
1781 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
1782 r_val=cutoff_radius)
1783
1784 ELSE
1785 CALL section_vals_val_get(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1786 r_val=scale_x)
1787 scale_x = scale_x - hfx_fraction*(scale_coulomb + scale_longrange)
1788 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1789 r_val=scale_x)
1790 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
1791 r_val=cutoff_radius)
1792 END IF
1793 ifun = 0
1794 funct_found = .false.
1795 DO
1796 ifun = ifun + 1
1797 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1798 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1799 IF (xc_fun%section%name == "XWPBE") THEN
1800 funct_found = .true.
1801 END IF
1802 END DO
1803 IF (.NOT. funct_found) THEN
1804 CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1805 l_val=.true.)
1806 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1807 r_val=hfx_fraction*(scale_coulomb + scale_longrange))
1808 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1809 r_val=-hfx_fraction*scale_longrange)
1810 CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1811 r_val=omega)
1812
1813 ELSE
1814 CALL section_vals_val_get(xc_fun_section, "XWPBE%SCALE_X0", &
1815 r_val=scale_x)
1816 scale_x = scale_x + hfx_fraction*(scale_coulomb + scale_longrange)
1817 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1818 r_val=scale_x)
1819 CALL section_vals_val_get(xc_fun_section, "XWPBE%SCALE_X", &
1820 r_val=scale_x)
1821 scale_x = scale_x - hfx_fraction*scale_longrange
1822 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1823 r_val=scale_x)
1824
1825 CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1826 r_val=omega)
1827 END IF
1828 CASE (do_potential_mix_cl)
1829 omega = x_data(1, 1)%potential_parameter%omega
1830 scale_coulomb = x_data(1, 1)%potential_parameter%scale_coulomb
1831 scale_longrange = x_data(1, 1)%potential_parameter%scale_longrange
1832 ifun = 0
1833 funct_found = .false.
1834 DO
1835 ifun = ifun + 1
1836 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1837 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1838 IF (xc_fun%section%name == "XWPBE") THEN
1839 funct_found = .true.
1840 END IF
1841 END DO
1842 IF (.NOT. funct_found) THEN
1843 CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1844 l_val=.true.)
1845 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1846 r_val=hfx_fraction*(scale_coulomb + scale_longrange))
1847 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1848 r_val=-hfx_fraction*scale_longrange)
1849 CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1850 r_val=omega)
1851
1852 ELSE
1853 CALL section_vals_val_get(xc_fun_section, "XWPBE%SCALE_X0", &
1854 r_val=scale_x)
1855 scale_x = scale_x + hfx_fraction*(scale_coulomb + scale_longrange)
1856 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1857 r_val=scale_x)
1858
1859 CALL section_vals_val_get(xc_fun_section, "XWPBE%SCALE_X", &
1860 r_val=scale_x)
1861 scale_x = scale_x - hfx_fraction*scale_longrange
1862 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1863 r_val=scale_x)
1864
1865 CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1866 r_val=omega)
1867 END IF
1868 END SELECT
1869 ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_default_libxc) THEN
1870 ! default PBE Functional
1871 !! ** Add functionals evaluated with auxiliary basis
1872#if defined (__LIBXC)
1873 SELECT CASE (hfx_potential_type)
1874 CASE (do_potential_coulomb)
1875 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
1876 l_val=.true.)
1877 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
1878 r_val=-hfx_fraction)
1879 CASE (do_potential_short)
1880 omega = x_data(1, 1)%potential_parameter%omega
1881 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
1882 l_val=.true.)
1883 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
1884 r_val=-hfx_fraction)
1885 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
1886 r_val=omega)
1887 CASE (do_potential_truncated)
1888 cutoff_radius = x_data(1, 1)%potential_parameter%cutoff_radius
1889 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%_SECTION_PARAMETERS_", &
1890 l_val=.true.)
1891 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1892 r_val=hfx_fraction)
1893 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
1894 r_val=cutoff_radius)
1895 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
1896 l_val=.true.)
1897 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
1898 r_val=-hfx_fraction)
1899 CASE (do_potential_long)
1900 omega = x_data(1, 1)%potential_parameter%omega
1901 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
1902 l_val=.true.)
1903 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
1904 r_val=hfx_fraction)
1905 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
1906 r_val=omega)
1907 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
1908 l_val=.true.)
1909 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
1910 r_val=-hfx_fraction)
1911 CASE (do_potential_mix_cl)
1912 omega = x_data(1, 1)%potential_parameter%omega
1913 scale_coulomb = x_data(1, 1)%potential_parameter%scale_coulomb
1914 scale_longrange = x_data(1, 1)%potential_parameter%scale_longrange
1915 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
1916 l_val=.true.)
1917 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
1918 r_val=hfx_fraction*scale_longrange)
1919 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
1920 r_val=omega)
1921 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
1922 l_val=.true.)
1923 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
1924 r_val=-hfx_fraction*(scale_longrange + scale_coulomb))
1925 CASE (do_potential_mix_cl_trunc)
1926 omega = x_data(1, 1)%potential_parameter%omega
1927 cutoff_radius = x_data(1, 1)%potential_parameter%cutoff_radius
1928 scale_coulomb = x_data(1, 1)%potential_parameter%scale_coulomb
1929 scale_longrange = x_data(1, 1)%potential_parameter%scale_longrange
1930 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%_SECTION_PARAMETERS_", &
1931 l_val=.true.)
1932 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1933 r_val=hfx_fraction*(scale_longrange + scale_coulomb))
1934 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
1935 r_val=cutoff_radius)
1936 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
1937 l_val=.true.)
1938 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
1939 r_val=hfx_fraction*scale_longrange)
1940 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
1941 r_val=omega)
1942 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
1943 l_val=.true.)
1944 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
1945 r_val=-hfx_fraction*(scale_longrange + scale_coulomb))
1946 CASE DEFAULT
1947 cpabort("Unknown potential operator!")
1948 END SELECT
1949
1950 !** Now modify the functionals for the primary basis
1951 xc_fun_section => section_vals_get_subs_vals(admm_env%xc_section_primary, "XC_FUNCTIONAL")
1952 !* Overwrite possible shortcut
1953 CALL section_vals_val_set(xc_fun_section, "_SECTION_PARAMETERS_", &
1954 i_val=xc_funct_no_shortcut)
1955
1956 SELECT CASE (hfx_potential_type)
1957 CASE (do_potential_coulomb)
1958 ifun = 0
1959 funct_found = .false.
1960 DO
1961 ifun = ifun + 1
1962 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1963 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1964 IF (xc_fun%section%name == "GGA_X_PBE") THEN
1965 funct_found = .true.
1966 END IF
1967 END DO
1968 IF (.NOT. funct_found) THEN
1969 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
1970 l_val=.true.)
1971 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
1972 r_val=hfx_fraction)
1973 ELSE
1974 CALL section_vals_val_get(xc_fun_section, "GGA_X_PBE%SCALE", &
1975 r_val=scale_x)
1976 scale_x = scale_x + hfx_fraction
1977 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
1978 r_val=scale_x)
1979 END IF
1980 CASE (do_potential_short)
1981 omega = x_data(1, 1)%potential_parameter%omega
1982 ifun = 0
1983 funct_found = .false.
1984 DO
1985 ifun = ifun + 1
1986 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1987 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1988 IF (xc_fun%section%name == "GGA_X_WPBEH") THEN
1989 funct_found = .true.
1990 END IF
1991 END DO
1992 IF (.NOT. funct_found) THEN
1993 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
1994 l_val=.true.)
1995 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
1996 r_val=hfx_fraction)
1997 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
1998 r_val=omega)
1999 ELSE
2000 CALL section_vals_val_get(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2001 r_val=scale_x)
2002 scale_x = scale_x + hfx_fraction
2003 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2004 r_val=scale_x)
2005 END IF
2006 CASE (do_potential_long)
2007 omega = x_data(1, 1)%potential_parameter%omega
2008 ifun = 0
2009 funct_found = .false.
2010 DO
2011 ifun = ifun + 1
2012 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2013 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2014 IF (xc_fun%section%name == "GGA_X_WPBEH") THEN
2015 funct_found = .true.
2016 END IF
2017 END DO
2018 IF (.NOT. funct_found) THEN
2019 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
2020 l_val=.true.)
2021 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2022 r_val=-hfx_fraction)
2023 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
2024 r_val=omega)
2025 ELSE
2026 CALL section_vals_val_get(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2027 r_val=scale_x)
2028 scale_x = scale_x - hfx_fraction
2029 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2030 r_val=scale_x)
2031
2032 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
2033 r_val=omega)
2034 END IF
2035 ifun = 0
2036 funct_found = .false.
2037 DO
2038 ifun = ifun + 1
2039 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2040 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2041 IF (xc_fun%section%name == "GGA_X_PBE") THEN
2042 funct_found = .true.
2043 END IF
2044 END DO
2045 IF (.NOT. funct_found) THEN
2046 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
2047 l_val=.true.)
2048 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
2049 r_val=hfx_fraction)
2050 ELSE
2051 CALL section_vals_val_get(xc_fun_section, "GGA_X_PBE%SCALE", &
2052 r_val=scale_x)
2053 scale_x = scale_x + hfx_fraction
2054 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
2055 r_val=scale_x)
2056 END IF
2057 CASE (do_potential_truncated)
2058 cutoff_radius = x_data(1, 1)%potential_parameter%cutoff_radius
2059 ifun = 0
2060 funct_found = .false.
2061 DO
2062 ifun = ifun + 1
2063 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2064 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2065 IF (xc_fun%section%name == "PBE_HOLE_T_C_LR") THEN
2066 funct_found = .true.
2067 END IF
2068 END DO
2069 IF (.NOT. funct_found) THEN
2070 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%_SECTION_PARAMETERS_", &
2071 l_val=.true.)
2072 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
2073 r_val=-hfx_fraction)
2074 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
2075 r_val=cutoff_radius)
2076
2077 ELSE
2078 CALL section_vals_val_get(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
2079 r_val=scale_x)
2080 scale_x = scale_x - hfx_fraction
2081 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
2082 r_val=scale_x)
2083 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
2084 r_val=cutoff_radius)
2085 END IF
2086 ifun = 0
2087 funct_found = .false.
2088 DO
2089 ifun = ifun + 1
2090 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2091 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2092 IF (xc_fun%section%name == "GGA_X_PBE") THEN
2093 funct_found = .true.
2094 END IF
2095 END DO
2096 IF (.NOT. funct_found) THEN
2097 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
2098 l_val=.true.)
2099 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
2100 r_val=hfx_fraction)
2101
2102 ELSE
2103 CALL section_vals_val_get(xc_fun_section, "GGA_X_PBE%SCALE", &
2104 r_val=scale_x)
2105 scale_x = scale_x + hfx_fraction
2106 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
2107 r_val=scale_x)
2108 END IF
2109 CASE (do_potential_mix_cl_trunc)
2110 cutoff_radius = x_data(1, 1)%potential_parameter%cutoff_radius
2111 omega = x_data(1, 1)%potential_parameter%omega
2112 scale_coulomb = x_data(1, 1)%potential_parameter%scale_coulomb
2113 scale_longrange = x_data(1, 1)%potential_parameter%scale_longrange
2114 ifun = 0
2115 funct_found = .false.
2116 DO
2117 ifun = ifun + 1
2118 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2119 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2120 IF (xc_fun%section%name == "PBE_HOLE_T_C_LR") THEN
2121 funct_found = .true.
2122 END IF
2123 END DO
2124 IF (.NOT. funct_found) THEN
2125 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%_SECTION_PARAMETERS_", &
2126 l_val=.true.)
2127 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
2128 r_val=-hfx_fraction*(scale_coulomb + scale_longrange))
2129 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
2130 r_val=cutoff_radius)
2131
2132 ELSE
2133 CALL section_vals_val_get(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
2134 r_val=scale_x)
2135 scale_x = scale_x - hfx_fraction*(scale_coulomb + scale_longrange)
2136 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
2137 r_val=scale_x)
2138 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
2139 r_val=cutoff_radius)
2140 END IF
2141 ifun = 0
2142 funct_found = .false.
2143 DO
2144 ifun = ifun + 1
2145 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2146 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2147 IF (xc_fun%section%name == "GGA_X_WPBEH") THEN
2148 funct_found = .true.
2149 END IF
2150 END DO
2151 IF (.NOT. funct_found) THEN
2152 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
2153 l_val=.true.)
2154 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2155 r_val=-hfx_fraction*scale_longrange)
2156 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
2157 r_val=omega)
2158
2159 ELSE
2160 CALL section_vals_val_get(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2161 r_val=scale_x)
2162 scale_x = scale_x - hfx_fraction*scale_longrange
2163 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2164 r_val=scale_x)
2165
2166 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
2167 r_val=omega)
2168 END IF
2169 ifun = 0
2170 funct_found = .false.
2171 DO
2172 ifun = ifun + 1
2173 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2174 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2175 IF (xc_fun%section%name == "GGA_X_PBE") THEN
2176 funct_found = .true.
2177 END IF
2178 END DO
2179 IF (.NOT. funct_found) THEN
2180 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
2181 l_val=.true.)
2182 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
2183 r_val=hfx_fraction*(scale_coulomb + scale_longrange))
2184 ELSE
2185 CALL section_vals_val_get(xc_fun_section, "GGA_X_PBE%SCALE", &
2186 r_val=scale_x)
2187 scale_x = scale_x + hfx_fraction*(scale_coulomb + scale_longrange)
2188 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
2189 r_val=scale_x)
2190 END IF
2191 CASE (do_potential_mix_cl)
2192 omega = x_data(1, 1)%potential_parameter%omega
2193 scale_coulomb = x_data(1, 1)%potential_parameter%scale_coulomb
2194 scale_longrange = x_data(1, 1)%potential_parameter%scale_longrange
2195 ifun = 0
2196 funct_found = .false.
2197 DO
2198 ifun = ifun + 1
2199 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2200 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2201 IF (xc_fun%section%name == "GGA_X_WPBEH") THEN
2202 funct_found = .true.
2203 END IF
2204 END DO
2205 IF (.NOT. funct_found) THEN
2206 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
2207 l_val=.true.)
2208 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2209 r_val=-hfx_fraction*scale_longrange)
2210 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
2211 r_val=omega)
2212
2213 ELSE
2214 CALL section_vals_val_get(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2215 r_val=scale_x)
2216 scale_x = scale_x - hfx_fraction*scale_longrange
2217 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2218 r_val=scale_x)
2219
2220 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
2221 r_val=omega)
2222 END IF
2223 ifun = 0
2224 funct_found = .false.
2225 DO
2226 ifun = ifun + 1
2227 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2228 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2229 IF (xc_fun%section%name == "GGA_X_PBE") THEN
2230 funct_found = .true.
2231 END IF
2232 END DO
2233 IF (.NOT. funct_found) THEN
2234 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
2235 l_val=.true.)
2236 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
2237 r_val=hfx_fraction*(scale_coulomb + scale_longrange))
2238 ELSE
2239 CALL section_vals_val_get(xc_fun_section, "GGA_X_PBE%SCALE", &
2240 r_val=scale_x)
2241 scale_x = scale_x + hfx_fraction*(scale_coulomb + scale_longrange)
2242 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
2243 r_val=scale_x)
2244 END IF
2245 END SELECT
2246#else
2247 CALL cp_abort(__location__, "In order use a LibXC-based ADMM "// &
2248 "exchange correction functionals, you have to compile and link against LibXC!")
2249#endif
2250
2251 ! PBEX (always bare form), OPTX and Becke88 functional
2252 ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_pbex .OR. &
2253 admm_env%aux_exch_func == do_admm_aux_exch_func_opt .OR. &
2254 admm_env%aux_exch_func == do_admm_aux_exch_func_bee) THEN
2255 IF (admm_env%aux_exch_func == do_admm_aux_exch_func_pbex) THEN
2256 name_x_func = 'PBE'
2257 ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_opt) THEN
2258 name_x_func = 'OPTX'
2259 ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_bee) THEN
2260 name_x_func = 'BECKE88'
2261 END IF
2262 !primary basis
2263 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%_SECTION_PARAMETERS_", &
2264 l_val=.true.)
2265 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%SCALE_X", &
2266 r_val=-hfx_fraction)
2267
2268 IF (admm_env%aux_exch_func == do_admm_aux_exch_func_pbex) THEN
2269 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%SCALE_C", r_val=0.0_dp)
2270 END IF
2271
2272 IF (admm_env%aux_exch_func == do_admm_aux_exch_func_opt) THEN
2273 IF (admm_env%aux_exch_func_param) THEN
2274 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%A1", &
2275 r_val=admm_env%aux_x_param(1))
2276 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%A2", &
2277 r_val=admm_env%aux_x_param(2))
2278 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%GAMMA", &
2279 r_val=admm_env%aux_x_param(3))
2280 END IF
2281 END IF
2282
2283 !** Now modify the functionals for the primary basis
2284 xc_fun_section => section_vals_get_subs_vals(admm_env%xc_section_primary, "XC_FUNCTIONAL")
2285 !* Overwrite possible L")
2286 !* Overwrite possible shortcut
2287 CALL section_vals_val_set(xc_fun_section, "_SECTION_PARAMETERS_", &
2288 i_val=xc_funct_no_shortcut)
2289
2290 ifun = 0
2291 funct_found = .false.
2292 DO
2293 ifun = ifun + 1
2294 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2295 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2296 IF (xc_fun%section%name == trim(name_x_func)) THEN
2297 funct_found = .true.
2298 END IF
2299 END DO
2300 IF (.NOT. funct_found) THEN
2301 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%_SECTION_PARAMETERS_", &
2302 l_val=.true.)
2303 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%SCALE_X", &
2304 r_val=hfx_fraction)
2305 IF (admm_env%aux_exch_func == do_admm_aux_exch_func_pbex) THEN
2306 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%SCALE_C", &
2307 r_val=0.0_dp)
2308 ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_opt) THEN
2309 IF (admm_env%aux_exch_func_param) THEN
2310 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%A1", &
2311 r_val=admm_env%aux_x_param(1))
2312 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%A2", &
2313 r_val=admm_env%aux_x_param(2))
2314 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%GAMMA", &
2315 r_val=admm_env%aux_x_param(3))
2316 END IF
2317 END IF
2318
2319 ELSE
2320 CALL section_vals_val_get(xc_fun_section, trim(name_x_func)//"%SCALE_X", &
2321 r_val=scale_x)
2322 scale_x = scale_x + hfx_fraction
2323 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%SCALE_X", &
2324 r_val=scale_x)
2325 IF (admm_env%aux_exch_func == do_admm_aux_exch_func_opt) THEN
2326 cpassert(.NOT. admm_env%aux_exch_func_param)
2327 END IF
2328 END IF
2329
2330 ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_pbex_libxc .OR. &
2331 admm_env%aux_exch_func == do_admm_aux_exch_func_opt_libxc .OR. &
2332 admm_env%aux_exch_func == do_admm_aux_exch_func_sx_libxc .OR. &
2333 admm_env%aux_exch_func == do_admm_aux_exch_func_bee_libxc) THEN
2334#if defined(__LIBXC)
2335 IF (admm_env%aux_exch_func == do_admm_aux_exch_func_pbex_libxc) THEN
2336 name_x_func = 'GGA_X_PBE'
2337 ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_opt_libxc) THEN
2338 name_x_func = 'GGA_X_OPTX'
2339 ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_bee_libxc) THEN
2340 name_x_func = 'GGA_X_B88'
2341 ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_sx_libxc) THEN
2342 name_x_func = 'LDA_X'
2343 END IF
2344 !primary basis
2345 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%_SECTION_PARAMETERS_", &
2346 l_val=.true.)
2347 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%SCALE", &
2348 r_val=-hfx_fraction)
2349
2350 IF (admm_env%aux_exch_func == do_admm_aux_exch_func_opt_libxc) THEN
2351 IF (admm_env%aux_exch_func_param) THEN
2352 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%_A", &
2353 r_val=admm_env%aux_x_param(1))
2354 ! LibXC rescales the second parameter of the OPTX functional (see documentation there)
2355 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%_B", &
2356 r_val=admm_env%aux_x_param(2)/x_factor_c)
2357 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%_GAMMA", &
2358 r_val=admm_env%aux_x_param(3))
2359 END IF
2360 END IF
2361
2362 !** Now modify the functionals for the primary basis
2363 xc_fun_section => section_vals_get_subs_vals(admm_env%xc_section_primary, "XC_FUNCTIONAL")
2364 !* Overwrite possible L")
2365 !* Overwrite possible shortcut
2366 CALL section_vals_val_set(xc_fun_section, "_SECTION_PARAMETERS_", &
2367 i_val=xc_funct_no_shortcut)
2368
2369 ifun = 0
2370 funct_found = .false.
2371 DO
2372 ifun = ifun + 1
2373 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2374 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2375 IF (xc_fun%section%name == trim(name_x_func)) THEN
2376 funct_found = .true.
2377 END IF
2378 END DO
2379 IF (.NOT. funct_found) THEN
2380 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%_SECTION_PARAMETERS_", &
2381 l_val=.true.)
2382 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%SCALE", &
2383 r_val=hfx_fraction)
2384 IF (admm_env%aux_exch_func == do_admm_aux_exch_func_opt_libxc) THEN
2385 IF (admm_env%aux_exch_func_param) THEN
2386 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%_A", &
2387 r_val=admm_env%aux_x_param(1))
2388 ! LibXC rescales the second parameter of the OPTX functional (see documentation there)
2389 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%_B", &
2390 r_val=admm_env%aux_x_param(2)/x_factor_c)
2391 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%_GAMMA", &
2392 r_val=admm_env%aux_x_param(3))
2393 END IF
2394 END IF
2395
2396 ELSE
2397 CALL section_vals_val_get(xc_fun_section, trim(name_x_func)//"%SCALE", &
2398 r_val=scale_x)
2399 scale_x = scale_x + hfx_fraction
2400 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%SCALE", &
2401 r_val=scale_x)
2402 IF (admm_env%aux_exch_func == do_admm_aux_exch_func_opt_libxc) THEN
2403 cpassert(.NOT. admm_env%aux_exch_func_param)
2404 END IF
2405 END IF
2406#else
2407 CALL cp_abort(__location__, "In order use a LibXC-based ADMM "// &
2408 "exchange correction functionals, you have to compile and link against LibXC!")
2409#endif
2410
2411 ELSE
2412 cpabort("Unknown exchange correction functional!")
2413 END IF
2414
2415 IF (debug_functional) THEN
2416 iounit = cp_logger_get_default_io_unit(logger)
2417 IF (iounit > 0) THEN
2418 WRITE (iounit, "(A)") " ADMM Primary Basis Set Functional"
2419 END IF
2420 xc_fun_section => section_vals_get_subs_vals(admm_env%xc_section_primary, "XC_FUNCTIONAL")
2421 ifun = 0
2422 funct_found = .false.
2423 DO
2424 ifun = ifun + 1
2425 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2426 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2427
2428 scale_x = -1000.0_dp
2429 IF (xc_fun%section%name /= "LYP" .AND. xc_fun%section%name /= "VWN") THEN
2430 CALL section_vals_val_get(xc_fun, "SCALE_X", r_val=scale_x)
2431 END IF
2432 IF (xc_fun%section%name == "XWPBE") THEN
2433 CALL section_vals_val_get(xc_fun, "SCALE_X0", r_val=hfx_fraction)
2434 IF (iounit > 0) THEN
2435 WRITE (iounit, "(T5,A,T25,2F10.3)") trim(xc_fun%section%name), scale_x, hfx_fraction
2436 END IF
2437 ELSE
2438 IF (iounit > 0) THEN
2439 WRITE (iounit, "(T5,A,T25,F10.3)") trim(xc_fun%section%name), scale_x
2440 END IF
2441 END IF
2442 END DO
2443
2444 IF (iounit > 0) THEN
2445 WRITE (iounit, "(A)") " Auxiliary Basis Set Functional"
2446 END IF
2447 xc_fun_section => section_vals_get_subs_vals(admm_env%xc_section_aux, "XC_FUNCTIONAL")
2448 ifun = 0
2449 funct_found = .false.
2450 DO
2451 ifun = ifun + 1
2452 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2453 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2454 scale_x = -1000.0_dp
2455 IF (xc_fun%section%name /= "LYP" .AND. xc_fun%section%name /= "VWN") THEN
2456 CALL section_vals_val_get(xc_fun, "SCALE_X", r_val=scale_x)
2457 END IF
2458 IF (xc_fun%section%name == "XWPBE") THEN
2459 CALL section_vals_val_get(xc_fun, "SCALE_X0", r_val=hfx_fraction)
2460 IF (iounit > 0) THEN
2461 WRITE (iounit, "(T5,A,T25,2F10.3)") trim(xc_fun%section%name), scale_x, hfx_fraction
2462 END IF
2463 ELSE
2464 IF (iounit > 0) THEN
2465 WRITE (iounit, "(T5,A,T25,F10.3)") trim(xc_fun%section%name), scale_x
2466 END IF
2467 END IF
2468 END DO
2469 END IF
2470
2471 END SUBROUTINE create_admm_xc_section
2472
2473! **************************************************************************************************
2474!> \brief Add the hfx contributions to the Hamiltonian
2475!>
2476!> \param matrix_ks Kohn-Sham matrix (updated on exit)
2477!> \param rho_ao electron density expressed in terms of atomic orbitals
2478!> \param qs_env Quickstep environment
2479!> \param update_energy whether to update energy (default: yes)
2480!> \param recalc_integrals whether to recalculate integrals (default: value of HF%TREAT_LSD_IN_CORE)
2481!> \param external_hfx_sections ...
2482!> \param external_x_data ...
2483!> \param external_para_env ...
2484!> \note
2485!> Simplified version of subroutine hfx_ks_matrix()
2486! **************************************************************************************************
2487 SUBROUTINE tddft_hfx_matrix(matrix_ks, rho_ao, qs_env, update_energy, recalc_integrals, &
2488 external_hfx_sections, external_x_data, external_para_env)
2489 TYPE(dbcsr_p_type), DIMENSION(:), INTENT(INOUT), &
2490 TARGET :: matrix_ks, rho_ao
2491 TYPE(qs_environment_type), POINTER :: qs_env
2492 LOGICAL, INTENT(IN), OPTIONAL :: update_energy, recalc_integrals
2493 TYPE(section_vals_type), OPTIONAL, POINTER :: external_hfx_sections
2494 TYPE(hfx_type), DIMENSION(:, :), OPTIONAL, TARGET :: external_x_data
2495 TYPE(mp_para_env_type), OPTIONAL, POINTER :: external_para_env
2496
2497 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddft_hfx_matrix'
2498
2499 INTEGER :: handle, irep, ispin, mspin, n_rep_hf, &
2500 nspins
2501 LOGICAL :: distribute_fock_matrix, &
2502 hfx_treat_lsd_in_core, &
2503 my_update_energy, s_mstruct_changed
2504 REAL(kind=dp) :: eh1, ehfx
2505 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks_kp, rho_ao_kp
2506 TYPE(dft_control_type), POINTER :: dft_control
2507 TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data
2508 TYPE(mp_para_env_type), POINTER :: para_env
2509 TYPE(qs_energy_type), POINTER :: energy
2510 TYPE(section_vals_type), POINTER :: hfx_sections, input
2511
2512 CALL timeset(routinen, handle)
2513
2514 NULLIFY (dft_control, hfx_sections, input, para_env, matrix_ks_kp, rho_ao_kp)
2515
2516 CALL get_qs_env(qs_env=qs_env, &
2517 dft_control=dft_control, &
2518 energy=energy, &
2519 input=input, &
2520 para_env=para_env, &
2521 s_mstruct_changed=s_mstruct_changed, &
2522 x_data=x_data)
2523
2524 ! This should probably be the HF section from the TDDFPT XC section!
2525 hfx_sections => section_vals_get_subs_vals(input, "DFT%XC%HF")
2526
2527 IF (PRESENT(external_hfx_sections)) hfx_sections => external_hfx_sections
2528 IF (PRESENT(external_x_data)) x_data => external_x_data
2529 IF (PRESENT(external_para_env)) para_env => external_para_env
2530
2531 my_update_energy = .true.
2532 IF (PRESENT(update_energy)) my_update_energy = update_energy
2533
2534 IF (PRESENT(recalc_integrals)) s_mstruct_changed = recalc_integrals
2535
2536 cpassert(dft_control%nimages == 1)
2537 nspins = dft_control%nspins
2538
2539 CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf)
2540 CALL section_vals_val_get(hfx_sections, "TREAT_LSD_IN_CORE", l_val=hfx_treat_lsd_in_core, &
2541 i_rep_section=1)
2542
2543 CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf)
2544 distribute_fock_matrix = .true.
2545
2546 mspin = 1
2547 IF (hfx_treat_lsd_in_core) mspin = nspins
2548
2549 matrix_ks_kp(1:nspins, 1:1) => matrix_ks(1:nspins)
2550 rho_ao_kp(1:nspins, 1:1) => rho_ao(1:nspins)
2551
2552 DO irep = 1, n_rep_hf
2553 ! the real hfx calulation
2554 ehfx = 0.0_dp
2555
2556 IF (x_data(irep, 1)%do_hfx_ri) THEN
2557 CALL hfx_ri_update_ks(qs_env, x_data(irep, 1)%ri_data, matrix_ks_kp, ehfx, &
2558 rho_ao=rho_ao_kp, geometry_did_change=s_mstruct_changed, &
2559 nspins=nspins, hf_fraction=x_data(irep, 1)%general_parameter%fraction)
2560
2561 ELSE
2562 DO ispin = 1, mspin
2563 CALL integrate_four_center(qs_env, x_data, matrix_ks_kp, eh1, rho_ao_kp, hfx_sections, para_env, &
2564 s_mstruct_changed, irep, distribute_fock_matrix, ispin=ispin)
2565 ehfx = ehfx + eh1
2566 END DO
2567 END IF
2568 END DO
2569 IF (my_update_energy) energy%ex = ehfx
2570
2571 CALL timestop(handle)
2572 END SUBROUTINE tddft_hfx_matrix
2573
2574END MODULE hfx_admm_utils
cp_dbcsr_api::dbcsr_create
Definition cp_dbcsr_api.F:194
cp_dbcsr_operations::dbcsr_allocate_matrix_set
Definition cp_dbcsr_operations.F:95
cp_log_handling::cp_to_string
Definition cp_log_handling.F:90
external_potential_types::copy_potential
Definition external_potential_types.F:325
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:2465
admm_methods::kpoint_calc_admm_matrices
subroutine, public kpoint_calc_admm_matrices(qs_env, calculate_forces)
Store the ADMM auxiliary overlap and projection A = S^-1 Q in their native scalar type.
Definition admm_methods.F:3779
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:599
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:683
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:161
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, ccon)
...
Definition basis_set_types.F:643
basis_set_types::copy_gto_basis_set
subroutine, public copy_gto_basis_set(basis_set_in, basis_set_out)
...
Definition basis_set_types.F:215
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:325
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:371
cp_dbcsr_api::dbcsr_init_p
subroutine, public dbcsr_init_p(matrix)
...
Definition cp_dbcsr_api.F:207
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1204
cp_dbcsr_api::dbcsr_add
subroutine, public dbcsr_add(matrix_a, matrix_b, alpha_scalar, beta_scalar)
...
Definition cp_dbcsr_api.F:254
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:1216
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:355
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:1045
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, nrow, ncol, set_zero)
creates a new full matrix with the given structure
Definition cp_fm_types.F:166
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:523
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_admm_init
subroutine, public hfx_admm_init(qs_env, calculate_forces, ext_xc_section)
...
Definition hfx_admm_utils.F:165
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:2489
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:401
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, ext_xc_section)
Add the hfx contributions to the Hamiltonian.
Definition hfx_admm_utils.F:1143
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:1471
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:965
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, nspins)
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:15
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, nspins)
computes four center integrals for a full basis set and updates the Kohn-Sham-Matrix and energy....
Definition hfx_energy_potential.F:150
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:862
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:456
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:16
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:18
input_constants::do_admm_aux_exch_func_opt_libxc
integer, parameter, public do_admm_aux_exch_func_opt_libxc
Definition input_constants.F:922
input_constants::do_admm_purify_none
integer, parameter, public do_admm_purify_none
Definition input_constants.F:907
input_constants::xc_funct_no_shortcut
integer, parameter, public xc_funct_no_shortcut
Definition input_constants.F:593
input_constants::do_admm_aux_exch_func_sx_libxc
integer, parameter, public do_admm_aux_exch_func_sx_libxc
Definition input_constants.F:922
input_constants::do_admm_aux_exch_func_bee
integer, parameter, public do_admm_aux_exch_func_bee
Definition input_constants.F:922
input_constants::do_potential_mix_cl
integer, parameter, public do_potential_mix_cl
Definition input_constants.F:856
input_constants::do_admm_basis_projection
integer, parameter, public do_admm_basis_projection
Definition input_constants.F:916
input_constants::do_admm_aux_exch_func_default_libxc
integer, parameter, public do_admm_aux_exch_func_default_libxc
Definition input_constants.F:922
input_constants::do_admm_aux_exch_func_opt
integer, parameter, public do_admm_aux_exch_func_opt
Definition input_constants.F:922
input_constants::do_admm_aux_exch_func_none
integer, parameter, public do_admm_aux_exch_func_none
Definition input_constants.F:922
input_constants::do_admm_aux_exch_func_bee_libxc
integer, parameter, public do_admm_aux_exch_func_bee_libxc
Definition input_constants.F:922
input_constants::do_admm_aux_exch_func_pbex_libxc
integer, parameter, public do_admm_aux_exch_func_pbex_libxc
Definition input_constants.F:922
input_constants::do_admm_aux_exch_func_default
integer, parameter, public do_admm_aux_exch_func_default
Definition input_constants.F:922
input_constants::do_potential_truncated
integer, parameter, public do_potential_truncated
Definition input_constants.F:856
input_constants::do_admm_charge_constrained_projection
integer, parameter, public do_admm_charge_constrained_projection
Definition input_constants.F:916
input_constants::do_potential_id
integer, parameter, public do_potential_id
Definition input_constants.F:856
input_constants::do_potential_coulomb
integer, parameter, public do_potential_coulomb
Definition input_constants.F:856
input_constants::do_potential_short
integer, parameter, public do_potential_short
Definition input_constants.F:856
input_constants::do_potential_mix_cl_trunc
integer, parameter, public do_potential_mix_cl_trunc
Definition input_constants.F:856
input_constants::xc_none
integer, parameter, public xc_none
Definition input_constants.F:593
input_constants::do_potential_long
integer, parameter, public do_potential_long
Definition input_constants.F:856
input_constants::do_admm_aux_exch_func_pbex
integer, parameter, public do_admm_aux_exch_func_pbex
Definition input_constants.F:922
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:1233
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:791
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:901
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:735
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:708
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:1777
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:1052
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:818
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:120
kpoint_transitional::set_2d_pointer
subroutine, public set_2d_pointer(this, ptr_2d)
Assigns a 2D pointer.
Definition kpoint_transitional.F:101
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, inversion_symmetry_only, symmetry_backend, symmetry_reduction_method, gamma_centered, lattice_fft)
Retrieve information from a kpoint environment.
Definition kpoint_types.F:585
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:1852
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:27
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, mimic, 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, matrix_vhxc, 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, xcint_weights, 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:544
qs_environment_types::set_qs_env
subroutine, public set_qs_env(qs_env, super_cell, mos, qmmm, qmmm_periodic, mimic, 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:1134
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:77
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, hund_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, proj_shell_charge, lr_atom, do_mtlr, u_j_loop, ao_coef, init_u_ramping_each_scf, reltmat, ghost, monovalent, 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:491
qs_kind_types::init_gapw_nlcc
subroutine, public init_gapw_nlcc(qs_kind_set)
...
Definition qs_kind_types.F:1641
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:1512
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, do_mtlr_present, 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:984
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:203
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:118
qs_mo_types
Definition and initialisation of the mo data type.
Definition qs_mo_types.F:22
qs_mo_types::init_mo_set
subroutine, public init_mo_set(mo_set, fm_pool, fm_ref, fm_struct, name, counter, complex_coeff)
initializes an allocated mo_set. eigenvalues, mo_coeff, occupation_numbers are valid only after this ...
Definition qs_mo_types.F:266
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:224
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, cmo_coeff)
Get the components of a MO set data structure.
Definition qs_mo_types.F:445
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:1096
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:137
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:1694
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, stable_images)
Build simple pair neighbor lists.
Definition qs_neighbor_lists.F:1088
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:1845
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:179
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, ext_kpoints)
Calculation of the overlap matrix over Cartesian Gaussian functions.
Definition qs_overlap.F:121
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:909
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:100
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, basis_type, reorder_rs_grid_ranks, skip_load_balance_distributed, pw_env_external, sab_orb_external, ext_kpoints)
...
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:148
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:100
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:60
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:463
cp_control_types::dft_control_type
Definition cp_control_types.F:786
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:172
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:176
cp_fm_pool_types::cp_fm_pool_p_type
to create arrays of pools
Definition cp_fm_pool_types.F:68
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:115
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:514
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:196
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:768
molecule_types::molecule_type
Definition molecule_types.F:160
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:123
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:223
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:190
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:53
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:106
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