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hfx_admm_utils.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Utilities for hfx and admm methods
10!>
11!>
12!> \par History
13!> refactoring 03-2011 [MI]
14!> Made GAPW compatible 12.2019 (A. Bussy)
15!> \author MI
16! **************************************************************************************************
17MODULE hfx_admm_utils
18 USE admm_dm_types, ONLY: admm_dm_create
19 USE admm_methods, ONLY: kpoint_calc_admm_matrices,&
20 scale_dm
21 USE admm_types, ONLY: admm_env_create,&
22 admm_gapw_r3d_rs_type,&
23 admm_type,&
24 get_admm_env,&
25 set_admm_env
26 USE atomic_kind_types, ONLY: atomic_kind_type
27 USE basis_set_container_types, ONLY: add_basis_set_to_container
28 USE basis_set_types, ONLY: copy_gto_basis_set,&
29 get_gto_basis_set,&
30 gto_basis_set_type
31 USE cell_types, ONLY: cell_type,&
32 plane_distance
33 USE cp_blacs_env, ONLY: cp_blacs_env_type
34 USE cp_control_types, ONLY: admm_control_type,&
35 dft_control_type
36 USE cp_dbcsr_api, ONLY: dbcsr_add,&
37 dbcsr_copy,&
38 dbcsr_create,&
39 dbcsr_init_p,&
40 dbcsr_p_type,&
41 dbcsr_set,&
42 dbcsr_type,&
43 dbcsr_type_no_symmetry
44 USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
45 USE cp_dbcsr_operations, ONLY: cp_dbcsr_m_by_n_from_row_template,&
46 dbcsr_allocate_matrix_set
47 USE cp_fm_pool_types, ONLY: cp_fm_pool_p_type
48 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
49 cp_fm_struct_release,&
50 cp_fm_struct_type
51 USE cp_fm_types, ONLY: cp_fm_create,&
52 cp_fm_get_info,&
53 cp_fm_type
54 USE cp_log_handling, ONLY: cp_get_default_logger,&
55 cp_logger_get_default_io_unit,&
56 cp_logger_type,&
57 cp_to_string
58 USE distribution_1d_types, ONLY: distribution_1d_type
59 USE distribution_2d_types, ONLY: distribution_2d_type
60 USE external_potential_types, ONLY: copy_potential
61 USE hfx_derivatives, ONLY: derivatives_four_center
62 USE hfx_energy_potential, ONLY: integrate_four_center
63 USE hfx_pw_methods, ONLY: pw_hfx
64 USE hfx_ri, ONLY: hfx_ri_update_forces,&
65 hfx_ri_update_ks
66 USE hfx_ri_kp, ONLY: hfx_ri_update_forces_kp,&
67 hfx_ri_update_ks_kp
68 USE hfx_types, ONLY: hfx_type
69 USE input_constants, ONLY: &
70 do_admm_aux_exch_func_bee, do_admm_aux_exch_func_bee_libxc, do_admm_aux_exch_func_default, &
71 do_admm_aux_exch_func_default_libxc, do_admm_aux_exch_func_none, &
72 do_admm_aux_exch_func_opt, do_admm_aux_exch_func_opt_libxc, do_admm_aux_exch_func_pbex, &
73 do_admm_aux_exch_func_pbex_libxc, do_admm_aux_exch_func_sx_libxc, &
74 do_admm_basis_projection, do_admm_charge_constrained_projection, do_admm_purify_none, &
75 do_potential_coulomb, do_potential_id, do_potential_long, do_potential_mix_cl, &
76 do_potential_mix_cl_trunc, do_potential_short, do_potential_truncated, &
77 xc_funct_no_shortcut, xc_none
78 USE input_section_types, ONLY: section_vals_duplicate,&
79 section_vals_get,&
80 section_vals_get_subs_vals,&
81 section_vals_get_subs_vals2,&
82 section_vals_remove_values,&
83 section_vals_type,&
84 section_vals_val_get,&
85 section_vals_val_set
86 USE kinds, ONLY: dp
87 USE kpoint_methods, ONLY: kpoint_initialize_mos
88 USE kpoint_transitional, ONLY: kpoint_transitional_release,&
89 set_2d_pointer
90 USE kpoint_types, ONLY: get_kpoint_info,&
91 kpoint_type
92 USE libint_2c_3c, ONLY: cutoff_screen_factor
93 USE mathlib, ONLY: erfc_cutoff
94 USE message_passing, ONLY: mp_para_env_type
95 USE molecule_types, ONLY: molecule_type
96 USE particle_types, ONLY: particle_type
97 USE paw_proj_set_types, ONLY: get_paw_proj_set,&
98 paw_proj_set_type
99 USE pw_env_types, ONLY: pw_env_get,&
100 pw_env_type
101 USE pw_poisson_types, ONLY: pw_poisson_type
102 USE pw_pool_types, ONLY: pw_pool_type
103 USE pw_types, ONLY: pw_r3d_rs_type
104 USE qs_energy_types, ONLY: qs_energy_type
105 USE qs_environment_types, ONLY: get_qs_env,&
106 qs_environment_type,&
107 set_qs_env
108 USE qs_interactions, ONLY: init_interaction_radii
109 USE qs_kind_types, ONLY: get_qs_kind,&
110 get_qs_kind_set,&
111 init_gapw_basis_set,&
112 init_gapw_nlcc,&
113 qs_kind_type
114 USE qs_ks_types, ONLY: qs_ks_env_type
115 USE qs_local_rho_types, ONLY: local_rho_set_create
116 USE qs_matrix_pools, ONLY: mpools_get
117 USE qs_mo_types, ONLY: allocate_mo_set,&
118 get_mo_set,&
119 init_mo_set,&
120 mo_set_type
121 USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type,&
122 release_neighbor_list_sets
123 USE qs_neighbor_lists, ONLY: atom2d_build,&
124 atom2d_cleanup,&
125 build_neighbor_lists,&
126 local_atoms_type,&
127 pair_radius_setup,&
128 write_neighbor_lists
129 USE qs_oce_methods, ONLY: build_oce_matrices
130 USE qs_oce_types, ONLY: allocate_oce_set,&
131 create_oce_set
132 USE qs_overlap, ONLY: build_overlap_matrix
133 USE qs_rho_atom_methods, ONLY: init_rho_atom
134 USE qs_rho_methods, ONLY: qs_rho_rebuild
135 USE qs_rho_types, ONLY: qs_rho_create,&
136 qs_rho_get,&
137 qs_rho_type
138 USE rt_propagation_types, ONLY: rt_prop_type
139 USE task_list_methods, ONLY: generate_qs_task_list
140 USE task_list_types, ONLY: allocate_task_list,&
141 deallocate_task_list
142 USE virial_types, ONLY: virial_type
143 USE xc_adiabatic_utils, ONLY: rescale_xc_potential
144#include "./base/base_uses.f90"
145
146 IMPLICIT NONE
147
148 PRIVATE
149
150 ! *** Public subroutines ***
151 PUBLIC :: hfx_ks_matrix, hfx_admm_init, aux_admm_init, create_admm_xc_section, &
152 tddft_hfx_matrix, hfx_ks_matrix_kp
153
154 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'hfx_admm_utils'
155
156CONTAINS
157
158! **************************************************************************************************
159!> \brief ...
160!> \param qs_env ...
161!> \param calculate_forces ...
162!> \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) &
217 cpabort("ADMM can handle only one HF section.")
218
219 IF (.NOT. ASSOCIATED(admm_env)) THEN
220 ! setup admm environment
221 CALL get_qs_env(qs_env, input=input, natom=natoms, qs_kind_set=qs_kind_set)
222 CALL get_qs_kind_set(qs_kind_set, nsgf=nao_aux_fit, basis_type="AUX_FIT")
223 CALL admm_env_create(admm_env, dft_control%admm_control, mos, para_env, natoms, nao_aux_fit)
224 CALL set_qs_env(qs_env, admm_env=admm_env)
225 xc_section => section_vals_get_subs_vals(input, "DFT%XC")
226 IF (PRESENT(ext_xc_section)) xc_section => ext_xc_section
227 CALL create_admm_xc_section(x_data=qs_env%x_data, xc_section=xc_section, &
228 admm_env=admm_env)
229
230 ! Initialize the GAPW data types
231 IF (dft_control%qs_control%gapw .OR. dft_control%qs_control%gapw_xc) &
232 CALL init_admm_gapw(qs_env)
233
234 ! ADMM neighbor lists and overlap matrices
235 CALL admm_init_hamiltonians(admm_env, qs_env, "AUX_FIT")
236
237 !The aux_fit task list and densities
238 ALLOCATE (admm_env%rho_aux_fit)
239 CALL qs_rho_create(admm_env%rho_aux_fit)
240 ALLOCATE (admm_env%rho_aux_fit_buffer)
241 CALL qs_rho_create(admm_env%rho_aux_fit_buffer)
242 CALL admm_update_s_mstruct(admm_env, qs_env, "AUX_FIT")
243 IF (admm_env%do_gapw) CALL update_admm_gapw(qs_env)
244
245 !The ADMM KS matrices
246 CALL admm_alloc_ks_matrices(admm_env, qs_env)
247
248 !The aux_fit MOs and derivatives
249 ALLOCATE (mos_aux_fit(dft_control%nspins))
250 DO ispin = 1, dft_control%nspins
251 CALL get_mo_set(mo_set=mos(ispin), nmo=nmo, nelectron=nelectron, maxocc=maxocc)
252 CALL allocate_mo_set(mo_set=mos_aux_fit(ispin), &
253 nao=nao_aux_fit, &
254 nmo=nmo, &
255 nelectron=nelectron, &
256 n_el_f=real(nelectron, dp), &
257 maxocc=maxocc, &
258 flexible_electron_count=dft_control%relax_multiplicity)
259 END DO
260 admm_env%mos_aux_fit => mos_aux_fit
261
262 DO ispin = 1, dft_control%nspins
263 CALL get_mo_set(mo_set=mos(ispin), nmo=nmo)
264 CALL cp_fm_struct_create(aux_fit_fm_struct, context=blacs_env, para_env=para_env, &
265 nrow_global=nao_aux_fit, ncol_global=nmo)
266 CALL get_mo_set(mos_aux_fit(ispin), mo_coeff=mo_coeff_aux_fit, mo_coeff_b=mo_coeff_b)
267 IF (.NOT. ASSOCIATED(mo_coeff_aux_fit)) THEN
268 CALL init_mo_set(mos_aux_fit(ispin), fm_struct=aux_fit_fm_struct, &
269 name="qs_env%mo_aux_fit"//trim(adjustl(cp_to_string(ispin))))
270 END IF
271 CALL cp_fm_struct_release(aux_fit_fm_struct)
272
273 IF (.NOT. ASSOCIATED(mo_coeff_b)) THEN
274 CALL cp_fm_get_info(mos_aux_fit(ispin)%mo_coeff, ncol_global=nmo)
275 CALL dbcsr_init_p(mos_aux_fit(ispin)%mo_coeff_b)
276 CALL get_admm_env(admm_env, matrix_s_aux_fit_kp=matrix_s_aux_fit_kp)
277 CALL cp_dbcsr_m_by_n_from_row_template(mos_aux_fit(ispin)%mo_coeff_b, &
278 template=matrix_s_aux_fit_kp(1, 1)%matrix, &
279 n=nmo, sym=dbcsr_type_no_symmetry)
280 END IF
281 END DO
282
283 IF (qs_env%requires_mo_derivs) THEN
284 ALLOCATE (admm_env%mo_derivs_aux_fit(dft_control%nspins))
285 DO ispin = 1, dft_control%nspins
286 CALL get_mo_set(admm_env%mos_aux_fit(ispin), mo_coeff=mo_coeff_aux_fit)
287 CALL cp_fm_create(admm_env%mo_derivs_aux_fit(ispin), mo_coeff_aux_fit%matrix_struct)
288 END DO
289 END IF
290
291 IF (do_kpoints) THEN
292 block
293 TYPE(kpoint_type), POINTER :: kpoints
294 TYPE(mo_set_type), DIMENSION(:, :), POINTER :: mos_aux_fit_kp
295 TYPE(cp_fm_pool_p_type), DIMENSION(:), POINTER :: ao_mo_fm_pools_aux_fit
296 TYPE(cp_fm_struct_type), POINTER :: ao_ao_fm_struct
297 INTEGER :: ic, ik, ikk, is
298 INTEGER, PARAMETER :: nwork1 = 4
299 LOGICAL :: use_real_wfn
300
301 NULLIFY (ao_mo_fm_pools_aux_fit, mos_aux_fit_kp)
302
303 CALL get_qs_env(qs_env=qs_env, kpoints=kpoints)
304 CALL get_kpoint_info(kpoints, use_real_wfn=use_real_wfn)
305
306 !Test combinations of input values. So far, only ADMM2 is availavle
307 IF (.NOT. admm_env%purification_method == do_admm_purify_none) &
308 cpabort("Only ADMM_PURIFICATION_METHOD NONE implemeted for ADMM K-points")
309 IF (.NOT. (dft_control%admm_control%method == do_admm_basis_projection &
310 .OR. dft_control%admm_control%method == do_admm_charge_constrained_projection)) &
311 cpabort("Only BASIS_PROJECTION and CHARGE_CONSTRAINED_PROJECTION implemented for KP")
312 IF (admm_env%do_admms .OR. admm_env%do_admmp .OR. admm_env%do_admmq) THEN
313 IF (use_real_wfn) cpabort("Only KP-HFX ADMM2 is implemented with REAL wavefunctions")
314 END IF
315
316 CALL kpoint_initialize_mos(kpoints, admm_env%mos_aux_fit, for_aux_fit=.true.)
317
318 CALL mpools_get(kpoints%mpools_aux_fit, ao_mo_fm_pools=ao_mo_fm_pools_aux_fit)
319 DO ik = 1, SIZE(kpoints%kp_aux_env)
320 mos_aux_fit_kp => kpoints%kp_aux_env(ik)%kpoint_env%mos
321 ikk = kpoints%kp_range(1) + ik - 1
322 DO ispin = 1, SIZE(mos_aux_fit_kp, 2)
323 DO ic = 1, SIZE(mos_aux_fit_kp, 1)
324 CALL get_mo_set(mos_aux_fit_kp(ic, ispin), mo_coeff=mo_coeff_aux_fit, mo_coeff_b=mo_coeff_b)
325
326 ! no sparse matrix representation of kpoint MO vectors
327 cpassert(.NOT. ASSOCIATED(mo_coeff_b))
328
329 IF (.NOT. ASSOCIATED(mo_coeff_aux_fit)) THEN
330 CALL init_mo_set(mos_aux_fit_kp(ic, ispin), &
331 fm_pool=ao_mo_fm_pools_aux_fit(ispin)%pool, &
332 name="kpoints_"//trim(adjustl(cp_to_string(ikk)))// &
333 "%mo_aux_fit"//trim(adjustl(cp_to_string(ispin))))
334 END IF
335 END DO
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 ELSEIF (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 CALL build_neighbor_lists(admm_env%sab_aux_fit_asymm, particle_set, atom2d, cell, pair_radius, &
705 mic=mic, symmetric=.false., molecular=molecule_only, subcells=subcells, &
706 nlname="sab_aux_fit_asymm")
707 CALL pair_radius_setup(aux_fit_present, orb_present, aux_fit_radius, orb_radius, pair_radius)
708 CALL build_neighbor_lists(admm_env%sab_aux_fit_vs_orb, particle_set, atom2d, cell, pair_radius, &
709 mic=mic, symmetric=.false., molecular=molecule_only, subcells=subcells, &
710 nlname="sab_aux_fit_vs_orb")
711
712 CALL write_neighbor_lists(admm_env%sab_aux_fit, particle_set, cell, para_env, neighbor_list_section, &
713 "/SAB_AUX_FIT", "sab_aux_fit", "AUX_FIT_ORBITAL AUX_FIT_ORBITAL")
714 CALL write_neighbor_lists(admm_env%sab_aux_fit_vs_orb, particle_set, cell, para_env, neighbor_list_section, &
715 "/SAB_AUX_FIT_VS_ORB", "sab_aux_fit_vs_orb", "ORBITAL AUX_FIT_ORBITAL")
716
717 CALL atom2d_cleanup(atom2d)
718
719 !The ADMM overlap matrices (initially in qs_core_hamiltonian.F)
720 CALL get_qs_env(qs_env, ks_env=ks_env)
721
722 CALL kpoint_transitional_release(admm_env%matrix_s_aux_fit)
723 CALL build_overlap_matrix(ks_env, matrixkp_s=matrix_s_aux_fit_kp, &
724 matrix_name="AUX_FIT_OVERLAP", &
725 basis_type_a=aux_basis_type, &
726 basis_type_b=aux_basis_type, &
727 sab_nl=admm_env%sab_aux_fit)
728 CALL set_2d_pointer(admm_env%matrix_s_aux_fit, matrix_s_aux_fit_kp)
729 CALL kpoint_transitional_release(admm_env%matrix_s_aux_fit_vs_orb)
730 CALL build_overlap_matrix(ks_env, matrixkp_s=matrix_s_aux_fit_vs_orb_kp, &
731 matrix_name="MIXED_OVERLAP", &
732 basis_type_a=aux_basis_type, &
733 basis_type_b="ORB", &
734 sab_nl=admm_env%sab_aux_fit_vs_orb)
735 CALL set_2d_pointer(admm_env%matrix_s_aux_fit_vs_orb, matrix_s_aux_fit_vs_orb_kp)
736
737 CALL timestop(handle)
738
739 END SUBROUTINE admm_init_hamiltonians
740
741! **************************************************************************************************
742!> \brief Updates the ADMM task_list and density based on the model of qs_env_update_s_mstruct()
743!> \param admm_env ...
744!> \param qs_env ...
745!> \param aux_basis_type ...
746! **************************************************************************************************
747 SUBROUTINE admm_update_s_mstruct(admm_env, qs_env, aux_basis_type)
748
749 TYPE(admm_type), POINTER :: admm_env
750 TYPE(qs_environment_type), POINTER :: qs_env
751 CHARACTER(len=*) :: aux_basis_type
752
753 CHARACTER(len=*), PARAMETER :: routinen = 'admm_update_s_mstruct'
754
755 INTEGER :: handle
756 LOGICAL :: skip_load_balance_distributed
757 TYPE(dft_control_type), POINTER :: dft_control
758 TYPE(qs_ks_env_type), POINTER :: ks_env
759
760 NULLIFY (ks_env, dft_control)
761
762 CALL timeset(routinen, handle)
763
764 CALL get_qs_env(qs_env, ks_env=ks_env, dft_control=dft_control)
765
766 !The aux_fit task_list
767 skip_load_balance_distributed = dft_control%qs_control%skip_load_balance_distributed
768 IF (ASSOCIATED(admm_env%task_list_aux_fit)) CALL deallocate_task_list(admm_env%task_list_aux_fit)
769 CALL allocate_task_list(admm_env%task_list_aux_fit)
770 CALL generate_qs_task_list(ks_env, admm_env%task_list_aux_fit, basis_type=aux_basis_type, &
771 reorder_rs_grid_ranks=.false., &
772 skip_load_balance_distributed=skip_load_balance_distributed, &
773 sab_orb_external=admm_env%sab_aux_fit)
774
775 !The aux_fit densities
776 CALL qs_rho_rebuild(admm_env%rho_aux_fit, qs_env=qs_env, admm=.true.)
777 CALL qs_rho_rebuild(admm_env%rho_aux_fit_buffer, qs_env=qs_env, admm=.true.)
778
779 CALL timestop(handle)
780
781 END SUBROUTINE admm_update_s_mstruct
782
783! **************************************************************************************************
784!> \brief Update the admm_gapw_env internals to the current qs_env (i.e. atomic positions)
785!> \param qs_env ...
786! **************************************************************************************************
787 SUBROUTINE update_admm_gapw(qs_env)
788
789 TYPE(qs_environment_type), POINTER :: qs_env
790
791 CHARACTER(len=*), PARAMETER :: routinen = 'update_admm_gapw'
792
793 INTEGER :: handle, ikind, nkind
794 LOGICAL :: paw_atom
795 LOGICAL, ALLOCATABLE, DIMENSION(:) :: aux_present, oce_present
796 REAL(dp) :: subcells
797 REAL(dp), ALLOCATABLE, DIMENSION(:) :: aux_radius, oce_radius
798 REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: pair_radius
799 TYPE(admm_gapw_r3d_rs_type), POINTER :: admm_gapw_env
800 TYPE(admm_type), POINTER :: admm_env
801 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
802 TYPE(cell_type), POINTER :: cell
803 TYPE(dft_control_type), POINTER :: dft_control
804 TYPE(distribution_1d_type), POINTER :: distribution_1d
805 TYPE(distribution_2d_type), POINTER :: distribution_2d
806 TYPE(gto_basis_set_type), POINTER :: aux_fit_basis
807 TYPE(local_atoms_type), ALLOCATABLE, DIMENSION(:) :: atom2d
808 TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
809 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
810 POINTER :: sap_oce
811 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
812 TYPE(paw_proj_set_type), POINTER :: paw_proj
813 TYPE(qs_kind_type), DIMENSION(:), POINTER :: admm_kind_set, qs_kind_set
814 TYPE(qs_ks_env_type), POINTER :: ks_env
815
816 NULLIFY (ks_env, qs_kind_set, admm_kind_set, aux_fit_basis, cell, distribution_1d)
817 NULLIFY (distribution_2d, paw_proj, particle_set, molecule_set, admm_env, admm_gapw_env)
818 NULLIFY (dft_control, atomic_kind_set, sap_oce)
819
820 CALL timeset(routinen, handle)
821
822 CALL get_qs_env(qs_env, ks_env=ks_env, qs_kind_set=qs_kind_set, admm_env=admm_env, &
823 dft_control=dft_control)
824 admm_gapw_env => admm_env%admm_gapw_env
825 admm_kind_set => admm_gapw_env%admm_kind_set
826 nkind = SIZE(qs_kind_set)
827
828 !Update the task lisft for the AUX_FIT_SOFT basis
829 IF (ASSOCIATED(admm_gapw_env%task_list)) CALL deallocate_task_list(admm_gapw_env%task_list)
830 CALL allocate_task_list(admm_gapw_env%task_list)
831
832 !note: we set soft_valid to .FALSE. want to use AUX_FIT_SOFT and not the normal ORB SOFT basis
833 CALL generate_qs_task_list(ks_env, admm_gapw_env%task_list, basis_type="AUX_FIT_SOFT", &
834 reorder_rs_grid_ranks=.false., &
835 skip_load_balance_distributed=dft_control%qs_control%skip_load_balance_distributed, &
836 sab_orb_external=admm_env%sab_aux_fit)
837
838 !Update the precomputed oce integrals
839 !a sap_oce neighbor list is required => build it here
840 ALLOCATE (aux_present(nkind), oce_present(nkind))
841 aux_present = .false.; oce_present = .false.
842 ALLOCATE (aux_radius(nkind), oce_radius(nkind))
843 aux_radius = 0.0_dp; oce_radius = 0.0_dp
844
845 DO ikind = 1, nkind
846 CALL get_qs_kind(qs_kind_set(ikind), basis_set=aux_fit_basis, basis_type="AUX_FIT")
847 IF (ASSOCIATED(aux_fit_basis)) THEN
848 aux_present(ikind) = .true.
849 CALL get_gto_basis_set(aux_fit_basis, kind_radius=aux_radius(ikind))
850 END IF
851
852 !note: get oce info from admm_kind_set
853 CALL get_qs_kind(admm_kind_set(ikind), paw_atom=paw_atom, paw_proj_set=paw_proj)
854 IF (paw_atom) THEN
855 oce_present(ikind) = .true.
856 CALL get_paw_proj_set(paw_proj, rcprj=oce_radius(ikind))
857 END IF
858 END DO
859
860 ALLOCATE (pair_radius(nkind, nkind))
861 pair_radius = 0.0_dp
862 CALL pair_radius_setup(aux_present, oce_present, aux_radius, oce_radius, pair_radius)
863
864 CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set, cell=cell, &
865 distribution_2d=distribution_2d, local_particles=distribution_1d, &
866 particle_set=particle_set, molecule_set=molecule_set)
867 CALL section_vals_val_get(qs_env%input, "DFT%SUBCELLS", r_val=subcells)
868
869 ALLOCATE (atom2d(nkind))
870 CALL atom2d_build(atom2d, distribution_1d, distribution_2d, atomic_kind_set, &
871 molecule_set, .false., particle_set)
872 CALL build_neighbor_lists(sap_oce, particle_set, atom2d, cell, pair_radius, &
873 subcells=subcells, operator_type="ABBA", nlname="AUX_PAW-PRJ")
874 CALL atom2d_cleanup(atom2d)
875
876 !actually compute the oce matrices
877 CALL create_oce_set(admm_gapw_env%oce)
878 CALL allocate_oce_set(admm_gapw_env%oce, nkind)
879
880 !always compute the derivative, cheap anyways
881 CALL build_oce_matrices(admm_gapw_env%oce%intac, calculate_forces=.true., nder=1, &
882 qs_kind_set=admm_kind_set, particle_set=particle_set, &
883 sap_oce=sap_oce, eps_fit=dft_control%qs_control%gapw_control%eps_fit)
884
885 CALL release_neighbor_list_sets(sap_oce)
886
887 CALL timestop(handle)
888
889 END SUBROUTINE update_admm_gapw
890
891! **************************************************************************************************
892!> \brief Allocates the various ADMM KS matrices
893!> \param admm_env ...
894!> \param qs_env ...
895! **************************************************************************************************
896 SUBROUTINE admm_alloc_ks_matrices(admm_env, qs_env)
897
898 TYPE(admm_type), POINTER :: admm_env
899 TYPE(qs_environment_type), POINTER :: qs_env
900
901 CHARACTER(len=*), PARAMETER :: routinen = 'admm_alloc_ks_matrices'
902
903 INTEGER :: handle, ic, ispin
904 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks_aux_fit_dft_kp, &
905 matrix_ks_aux_fit_hfx_kp, &
906 matrix_ks_aux_fit_kp, &
907 matrix_s_aux_fit_kp
908 TYPE(dft_control_type), POINTER :: dft_control
909
910 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)
911
912 CALL timeset(routinen, handle)
913
914 CALL get_qs_env(qs_env, dft_control=dft_control)
915 CALL get_admm_env(admm_env, matrix_s_aux_fit_kp=matrix_s_aux_fit_kp)
916
917 CALL kpoint_transitional_release(admm_env%matrix_ks_aux_fit)
918 CALL kpoint_transitional_release(admm_env%matrix_ks_aux_fit_dft)
919 CALL kpoint_transitional_release(admm_env%matrix_ks_aux_fit_hfx)
920
921 CALL dbcsr_allocate_matrix_set(matrix_ks_aux_fit_kp, dft_control%nspins, dft_control%nimages)
922 CALL dbcsr_allocate_matrix_set(matrix_ks_aux_fit_dft_kp, dft_control%nspins, dft_control%nimages)
923 CALL dbcsr_allocate_matrix_set(matrix_ks_aux_fit_hfx_kp, dft_control%nspins, dft_control%nimages)
924
925 DO ispin = 1, dft_control%nspins
926 DO ic = 1, dft_control%nimages
927 ALLOCATE (matrix_ks_aux_fit_kp(ispin, ic)%matrix)
928 CALL dbcsr_create(matrix_ks_aux_fit_kp(ispin, ic)%matrix, template=matrix_s_aux_fit_kp(1, ic)%matrix, &
929 name="KOHN-SHAM_MATRIX for ADMM")
930 CALL cp_dbcsr_alloc_block_from_nbl(matrix_ks_aux_fit_kp(ispin, ic)%matrix, admm_env%sab_aux_fit)
931 CALL dbcsr_set(matrix_ks_aux_fit_kp(ispin, ic)%matrix, 0.0_dp)
932
933 ALLOCATE (matrix_ks_aux_fit_dft_kp(ispin, ic)%matrix)
934 CALL dbcsr_create(matrix_ks_aux_fit_dft_kp(ispin, ic)%matrix, template=matrix_s_aux_fit_kp(1, 1)%matrix, &
935 name="KOHN-SHAM_MATRIX for ADMM")
936 CALL cp_dbcsr_alloc_block_from_nbl(matrix_ks_aux_fit_dft_kp(ispin, ic)%matrix, admm_env%sab_aux_fit)
937 CALL dbcsr_set(matrix_ks_aux_fit_dft_kp(ispin, ic)%matrix, 0.0_dp)
938
939 ALLOCATE (matrix_ks_aux_fit_hfx_kp(ispin, ic)%matrix)
940 CALL dbcsr_create(matrix_ks_aux_fit_hfx_kp(ispin, ic)%matrix, template=matrix_s_aux_fit_kp(1, 1)%matrix, &
941 name="KOHN-SHAM_MATRIX for ADMM")
942 CALL cp_dbcsr_alloc_block_from_nbl(matrix_ks_aux_fit_hfx_kp(ispin, ic)%matrix, admm_env%sab_aux_fit)
943 CALL dbcsr_set(matrix_ks_aux_fit_hfx_kp(ispin, ic)%matrix, 0.0_dp)
944 END DO
945 END DO
946
947 CALL set_admm_env(admm_env, &
948 matrix_ks_aux_fit_kp=matrix_ks_aux_fit_kp, &
949 matrix_ks_aux_fit_dft_kp=matrix_ks_aux_fit_dft_kp, &
950 matrix_ks_aux_fit_hfx_kp=matrix_ks_aux_fit_hfx_kp)
951
952 CALL timestop(handle)
953
954 END SUBROUTINE admm_alloc_ks_matrices
955
956! **************************************************************************************************
957!> \brief Add the HFX K-point contribution to the real-space Hamiltonians
958!> \param qs_env ...
959!> \param matrix_ks ...
960!> \param energy ...
961!> \param calculate_forces ...
962! **************************************************************************************************
963 SUBROUTINE hfx_ks_matrix_kp(qs_env, matrix_ks, energy, calculate_forces)
964 TYPE(qs_environment_type), POINTER :: qs_env
965 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks
966 TYPE(qs_energy_type), POINTER :: energy
967 LOGICAL, INTENT(in) :: calculate_forces
968
969 CHARACTER(LEN=*), PARAMETER :: routinen = 'hfx_ks_matrix_kp'
970
971 INTEGER :: handle, img, irep, ispin, n_rep_hf, &
972 nimages, nspins
973 LOGICAL :: do_adiabatic_rescaling, &
974 s_mstruct_changed, use_virial
975 REAL(dp) :: eh1, ehfx, eold
976 REAL(dp), ALLOCATABLE, DIMENSION(:) :: hf_energy
977 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks_aux_fit_im, matrix_ks_im
978 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_h, matrix_ks_aux_fit_hfx_kp, &
979 matrix_ks_aux_fit_kp, matrix_ks_orb, &
980 rho_ao_orb
981 TYPE(dft_control_type), POINTER :: dft_control
982 TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data
983 TYPE(mp_para_env_type), POINTER :: para_env
984 TYPE(pw_env_type), POINTER :: pw_env
985 TYPE(pw_poisson_type), POINTER :: poisson_env
986 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
987 TYPE(qs_rho_type), POINTER :: rho_orb
988 TYPE(section_vals_type), POINTER :: adiabatic_rescaling_section, &
989 hfx_sections, input
990 TYPE(virial_type), POINTER :: virial
991
992 CALL timeset(routinen, handle)
993
994 NULLIFY (auxbas_pw_pool, dft_control, hfx_sections, input, &
995 para_env, poisson_env, pw_env, virial, matrix_ks_im, &
996 matrix_ks_orb, rho_ao_orb, matrix_h, matrix_ks_aux_fit_kp, &
997 matrix_ks_aux_fit_im, matrix_ks_aux_fit_hfx_kp)
998
999 CALL get_qs_env(qs_env=qs_env, &
1000 dft_control=dft_control, &
1001 input=input, &
1002 matrix_h_kp=matrix_h, &
1003 para_env=para_env, &
1004 pw_env=pw_env, &
1005 virial=virial, &
1006 matrix_ks_im=matrix_ks_im, &
1007 s_mstruct_changed=s_mstruct_changed, &
1008 x_data=x_data)
1009
1010 ! No RTP
1011 IF (qs_env%run_rtp) cpabort("No RTP implementation with K-points HFX")
1012
1013 ! No adiabatic rescaling
1014 adiabatic_rescaling_section => section_vals_get_subs_vals(input, "DFT%XC%ADIABATIC_RESCALING")
1015 CALL section_vals_get(adiabatic_rescaling_section, explicit=do_adiabatic_rescaling)
1016 IF (do_adiabatic_rescaling) cpabort("No adiabatic rescaling implementation with K-points HFX")
1017
1018 IF (dft_control%do_admm) THEN
1019 CALL get_admm_env(qs_env%admm_env, matrix_ks_aux_fit_kp=matrix_ks_aux_fit_kp, &
1020 matrix_ks_aux_fit_im=matrix_ks_aux_fit_im, &
1021 matrix_ks_aux_fit_hfx_kp=matrix_ks_aux_fit_hfx_kp)
1022 END IF
1023
1024 nspins = dft_control%nspins
1025 nimages = dft_control%nimages
1026
1027 use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
1028 IF (use_virial .AND. calculate_forces) virial%pv_fock_4c = 0.0_dp
1029
1030 hfx_sections => section_vals_get_subs_vals(input, "DFT%XC%HF")
1031 CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf)
1032
1033 ! *** Initialize the auxiliary ks matrix to zero if required
1034 IF (dft_control%do_admm) THEN
1035 DO ispin = 1, nspins
1036 DO img = 1, nimages
1037 CALL dbcsr_set(matrix_ks_aux_fit_kp(ispin, img)%matrix, 0.0_dp)
1038 END DO
1039 END DO
1040 END IF
1041 DO ispin = 1, nspins
1042 DO img = 1, nimages
1043 CALL dbcsr_set(matrix_ks(ispin, img)%matrix, 0.0_dp)
1044 END DO
1045 END DO
1046
1047 ALLOCATE (hf_energy(n_rep_hf))
1048
1049 eold = 0.0_dp
1050
1051 DO irep = 1, n_rep_hf
1052
1053 ! fetch the correct matrices for normal HFX or ADMM
1054 IF (dft_control%do_admm) THEN
1055 CALL get_admm_env(qs_env%admm_env, matrix_ks_aux_fit_kp=matrix_ks_orb, rho_aux_fit=rho_orb)
1056 ELSE
1057 CALL get_qs_env(qs_env=qs_env, matrix_ks_kp=matrix_ks_orb, rho=rho_orb)
1058 END IF
1059 CALL qs_rho_get(rho_struct=rho_orb, rho_ao_kp=rho_ao_orb)
1060
1061 ! Finally the real hfx calulation
1062 ehfx = 0.0_dp
1063
1064 IF (.NOT. x_data(irep, 1)%do_hfx_ri) THEN
1065 cpabort("Only RI-HFX is implemented for K-points")
1066 END IF
1067
1068 CALL hfx_ri_update_ks_kp(qs_env, x_data(irep, 1)%ri_data, matrix_ks_orb, ehfx, &
1069 rho_ao_orb, s_mstruct_changed, nspins, &
1070 x_data(irep, 1)%general_parameter%fraction)
1071
1072 IF (calculate_forces) THEN
1073 !Scale auxiliary density matrix for ADMMP (see Merlot2014) with gsi(ispin) to scale force
1074 IF (dft_control%do_admm) THEN
1075 CALL scale_dm(qs_env, rho_ao_orb, scale_back=.false.)
1076 END IF
1077
1078 CALL hfx_ri_update_forces_kp(qs_env, x_data(irep, 1)%ri_data, nspins, &
1079 x_data(irep, 1)%general_parameter%fraction, &
1080 rho_ao_orb, use_virial=use_virial)
1081
1082 IF (dft_control%do_admm) THEN
1083 CALL scale_dm(qs_env, rho_ao_orb, scale_back=.true.)
1084 END IF
1085 END IF
1086
1087 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, poisson_env=poisson_env)
1088 eh1 = ehfx - eold
1089 CALL pw_hfx(qs_env, eh1, hfx_sections, poisson_env, auxbas_pw_pool, irep)
1090 eold = ehfx
1091
1092 END DO
1093
1094 ! *** Set the total HFX energy
1095 energy%ex = ehfx
1096
1097 ! *** Add Core-Hamiltonian-Matrix ***
1098 DO ispin = 1, nspins
1099 DO img = 1, nimages
1100 CALL dbcsr_add(matrix_ks(ispin, img)%matrix, matrix_h(1, img)%matrix, &
1101 1.0_dp, 1.0_dp)
1102 END DO
1103 END DO
1104 IF (use_virial .AND. calculate_forces) THEN
1105 virial%pv_exx = virial%pv_exx - virial%pv_fock_4c
1106 virial%pv_virial = virial%pv_virial - virial%pv_fock_4c
1107 virial%pv_calculate = .false.
1108 END IF
1109
1110 !update the hfx aux_fit matrix
1111 IF (dft_control%do_admm) THEN
1112 DO ispin = 1, nspins
1113 DO img = 1, nimages
1114 CALL dbcsr_add(matrix_ks_aux_fit_hfx_kp(ispin, img)%matrix, matrix_ks_aux_fit_kp(ispin, img)%matrix, &
1115 0.0_dp, 1.0_dp)
1116 END DO
1117 END DO
1118 END IF
1119
1120 CALL timestop(handle)
1121
1122 END SUBROUTINE hfx_ks_matrix_kp
1123
1124! **************************************************************************************************
1125!> \brief Add the hfx contributions to the Hamiltonian
1126!>
1127!> \param qs_env ...
1128!> \param matrix_ks ...
1129!> \param rho ...
1130!> \param energy ...
1131!> \param calculate_forces ...
1132!> \param just_energy ...
1133!> \param v_rspace_new ...
1134!> \param v_tau_rspace ...
1135!> \param ext_xc_section ...
1136!> \par History
1137!> refactoring 03-2011 [MI]
1138! **************************************************************************************************
1139
1140 SUBROUTINE hfx_ks_matrix(qs_env, matrix_ks, rho, energy, calculate_forces, &
1141 just_energy, v_rspace_new, v_tau_rspace, ext_xc_section)
1142
1143 TYPE(qs_environment_type), POINTER :: qs_env
1144 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks
1145 TYPE(qs_rho_type), POINTER :: rho
1146 TYPE(qs_energy_type), POINTER :: energy
1147 LOGICAL, INTENT(in) :: calculate_forces, just_energy
1148 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: v_rspace_new, v_tau_rspace
1149 TYPE(section_vals_type), OPTIONAL, POINTER :: ext_xc_section
1150
1151 CHARACTER(LEN=*), PARAMETER :: routinen = 'hfx_ks_matrix'
1152
1153 INTEGER :: handle, img, irep, ispin, mspin, &
1154 n_rep_hf, nimages, ns, nspins
1155 LOGICAL :: distribute_fock_matrix, &
1156 do_adiabatic_rescaling, &
1157 hfx_treat_lsd_in_core, &
1158 s_mstruct_changed, use_virial
1159 REAL(dp) :: eh1, ehfx, ehfxrt, eold
1160 REAL(dp), ALLOCATABLE, DIMENSION(:) :: hf_energy
1161 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks_1d, matrix_ks_aux_fit, &
1162 matrix_ks_aux_fit_hfx, matrix_ks_aux_fit_im, matrix_ks_im, rho_ao_1d, rho_ao_resp
1163 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_h, matrix_h_im, matrix_ks_orb, &
1164 rho_ao_orb
1165 TYPE(dft_control_type), POINTER :: dft_control
1166 TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data
1167 TYPE(mo_set_type), DIMENSION(:), POINTER :: mo_array
1168 TYPE(mp_para_env_type), POINTER :: para_env
1169 TYPE(pw_env_type), POINTER :: pw_env
1170 TYPE(pw_poisson_type), POINTER :: poisson_env
1171 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1172 TYPE(qs_rho_type), POINTER :: rho_orb
1173 TYPE(rt_prop_type), POINTER :: rtp
1174 TYPE(section_vals_type), POINTER :: adiabatic_rescaling_section, &
1175 hfx_sections, input
1176 TYPE(virial_type), POINTER :: virial
1177
1178 CALL timeset(routinen, handle)
1179
1180 NULLIFY (auxbas_pw_pool, dft_control, hfx_sections, input, &
1181 para_env, poisson_env, pw_env, virial, matrix_ks_im, &
1182 matrix_ks_orb, rho_ao_orb, matrix_h, matrix_h_im, matrix_ks_aux_fit, &
1183 matrix_ks_aux_fit_im, matrix_ks_aux_fit_hfx)
1184
1185 CALL get_qs_env(qs_env=qs_env, &
1186 dft_control=dft_control, &
1187 input=input, &
1188 matrix_h_kp=matrix_h, &
1189 matrix_h_im_kp=matrix_h_im, &
1190 para_env=para_env, &
1191 pw_env=pw_env, &
1192 virial=virial, &
1193 matrix_ks_im=matrix_ks_im, &
1194 s_mstruct_changed=s_mstruct_changed, &
1195 x_data=x_data)
1196
1197 IF (dft_control%do_admm) THEN
1198 CALL get_admm_env(qs_env%admm_env, mos_aux_fit=mo_array, matrix_ks_aux_fit=matrix_ks_aux_fit, &
1199 matrix_ks_aux_fit_im=matrix_ks_aux_fit_im, matrix_ks_aux_fit_hfx=matrix_ks_aux_fit_hfx)
1200 ELSE
1201 CALL get_qs_env(qs_env=qs_env, mos=mo_array)
1202 END IF
1203
1204 nspins = dft_control%nspins
1205 nimages = dft_control%nimages
1206
1207 use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
1208
1209 IF (use_virial .AND. calculate_forces) virial%pv_fock_4c = 0.0_dp
1210
1211 hfx_sections => section_vals_get_subs_vals(input, "DFT%XC%HF")
1212 IF (PRESENT(ext_xc_section)) hfx_sections => section_vals_get_subs_vals(ext_xc_section, "HF")
1213
1214 CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf)
1215 CALL section_vals_val_get(hfx_sections, "TREAT_LSD_IN_CORE", l_val=hfx_treat_lsd_in_core, &
1216 i_rep_section=1)
1217 adiabatic_rescaling_section => section_vals_get_subs_vals(input, "DFT%XC%ADIABATIC_RESCALING")
1218 CALL section_vals_get(adiabatic_rescaling_section, explicit=do_adiabatic_rescaling)
1219
1220 ! *** Initialize the auxiliary ks matrix to zero if required
1221 IF (dft_control%do_admm) THEN
1222 DO ispin = 1, nspins
1223 CALL dbcsr_set(matrix_ks_aux_fit(ispin)%matrix, 0.0_dp)
1224 END DO
1225 END IF
1226 DO ispin = 1, nspins
1227 DO img = 1, nimages
1228 CALL dbcsr_set(matrix_ks(ispin, img)%matrix, 0.0_dp)
1229 END DO
1230 END DO
1231
1232 CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf)
1233
1234 ALLOCATE (hf_energy(n_rep_hf))
1235
1236 eold = 0.0_dp
1237
1238 DO irep = 1, n_rep_hf
1239 ! Remember: Vhfx is added, energy is calclulated from total Vhfx,
1240 ! so energy of last iteration is correct
1241
1242 IF (do_adiabatic_rescaling .AND. hfx_treat_lsd_in_core) &
1243 cpabort("HFX_TREAT_LSD_IN_CORE not implemented for adiabatically rescaled hybrids")
1244 ! everything is calculated with adiabatic rescaling but the potential is not added in a first step
1245 distribute_fock_matrix = .NOT. do_adiabatic_rescaling
1246
1247 mspin = 1
1248 IF (hfx_treat_lsd_in_core) mspin = nspins
1249
1250 ! fetch the correct matrices for normal HFX or ADMM
1251 IF (dft_control%do_admm) THEN
1252 CALL get_admm_env(qs_env%admm_env, matrix_ks_aux_fit=matrix_ks_1d, rho_aux_fit=rho_orb)
1253 ns = SIZE(matrix_ks_1d)
1254 matrix_ks_orb(1:ns, 1:1) => matrix_ks_1d(1:ns)
1255 ELSE
1256 CALL get_qs_env(qs_env=qs_env, matrix_ks_kp=matrix_ks_orb, rho=rho_orb)
1257 END IF
1258 CALL qs_rho_get(rho_struct=rho_orb, rho_ao_kp=rho_ao_orb)
1259 ! Finally the real hfx calulation
1260 ehfx = 0.0_dp
1261
1262 IF (x_data(irep, 1)%do_hfx_ri) THEN
1263
1264 CALL hfx_ri_update_ks(qs_env, x_data(irep, 1)%ri_data, matrix_ks_orb, ehfx, &
1265 mo_array, rho_ao_orb, &
1266 s_mstruct_changed, nspins, &
1267 x_data(irep, 1)%general_parameter%fraction)
1268 IF (dft_control%do_admm) THEN
1269 !for ADMMS, we need the exchange matrix k(d) for both spins
1270 DO ispin = 1, nspins
1271 CALL dbcsr_copy(matrix_ks_aux_fit_hfx(ispin)%matrix, matrix_ks_orb(ispin, 1)%matrix, &
1272 name="HF exch. part of matrix_ks_aux_fit for ADMMS")
1273 END DO
1274 END IF
1275
1276 ELSE
1277
1278 DO ispin = 1, mspin
1279 CALL integrate_four_center(qs_env, x_data, matrix_ks_orb, eh1, rho_ao_orb, hfx_sections, &
1280 para_env, s_mstruct_changed, irep, distribute_fock_matrix, &
1281 ispin=ispin)
1282 ehfx = ehfx + eh1
1283 END DO
1284 END IF
1285
1286 IF (calculate_forces .AND. .NOT. do_adiabatic_rescaling) THEN
1287 !Scale auxiliary density matrix for ADMMP (see Merlot2014) with gsi(ispin) to scale force
1288 IF (dft_control%do_admm) THEN
1289 CALL scale_dm(qs_env, rho_ao_orb, scale_back=.false.)
1290 END IF
1291 NULLIFY (rho_ao_resp)
1292
1293 IF (x_data(irep, 1)%do_hfx_ri) THEN
1294
1295 CALL hfx_ri_update_forces(qs_env, x_data(irep, 1)%ri_data, nspins, &
1296 x_data(irep, 1)%general_parameter%fraction, &
1297 rho_ao=rho_ao_orb, mos=mo_array, &
1298 rho_ao_resp=rho_ao_resp, &
1299 use_virial=use_virial)
1300
1301 ELSE
1302
1303 CALL derivatives_four_center(qs_env, rho_ao_orb, rho_ao_resp, hfx_sections, &
1304 para_env, irep, use_virial)
1305
1306 END IF
1307
1308 !Scale auxiliary density matrix for ADMMP back with 1/gsi(ispin)
1309 IF (dft_control%do_admm) THEN
1310 CALL scale_dm(qs_env, rho_ao_orb, scale_back=.true.)
1311 END IF
1312 END IF
1313
1314 !! If required, the calculation of the forces will be done later with adiabatic rescaling
1315 IF (do_adiabatic_rescaling) hf_energy(irep) = ehfx
1316
1317 ! special case RTP/EMD we have a full complex density and HFX has a contribution from the imaginary part
1318 ehfxrt = 0.0_dp
1319 IF (qs_env%run_rtp) THEN
1320
1321 CALL get_qs_env(qs_env=qs_env, rtp=rtp)
1322 DO ispin = 1, nspins
1323 CALL dbcsr_set(matrix_ks_im(ispin)%matrix, 0.0_dp)
1324 END DO
1325 IF (dft_control%do_admm) THEN
1326 ! matrix_ks_orb => matrix_ks_aux_fit_im
1327 ns = SIZE(matrix_ks_aux_fit_im)
1328 matrix_ks_orb(1:ns, 1:1) => matrix_ks_aux_fit_im(1:ns)
1329 DO ispin = 1, nspins
1330 CALL dbcsr_set(matrix_ks_aux_fit_im(ispin)%matrix, 0.0_dp)
1331 END DO
1332 ELSE
1333 ! matrix_ks_orb => matrix_ks_im
1334 ns = SIZE(matrix_ks_im)
1335 matrix_ks_orb(1:ns, 1:1) => matrix_ks_im(1:ns)
1336 END IF
1337
1338 CALL qs_rho_get(rho_orb, rho_ao_im=rho_ao_1d)
1339 ns = SIZE(rho_ao_1d)
1340 rho_ao_orb(1:ns, 1:1) => rho_ao_1d(1:ns)
1341
1342 ehfxrt = 0.0_dp
1343
1344 IF (x_data(irep, 1)%do_hfx_ri) THEN
1345 CALL hfx_ri_update_ks(qs_env, x_data(irep, 1)%ri_data, matrix_ks_orb, ehfx, &
1346 mo_array, rho_ao_orb, &
1347 .false., nspins, &
1348 x_data(irep, 1)%general_parameter%fraction)
1349 IF (dft_control%do_admm) THEN
1350 !for ADMMS, we need the exchange matrix k(d) for both spins
1351 DO ispin = 1, nspins
1352 CALL dbcsr_copy(matrix_ks_aux_fit_hfx(ispin)%matrix, matrix_ks_orb(ispin, 1)%matrix, &
1353 name="HF exch. part of matrix_ks_aux_fit for ADMMS")
1354 END DO
1355 END IF
1356
1357 ELSE
1358 DO ispin = 1, mspin
1359 CALL integrate_four_center(qs_env, x_data, matrix_ks_orb, eh1, rho_ao_orb, hfx_sections, &
1360 para_env, .false., irep, distribute_fock_matrix, &
1361 ispin=ispin)
1362 ehfxrt = ehfxrt + eh1
1363 END DO
1364 END IF
1365
1366 IF (calculate_forces .AND. .NOT. do_adiabatic_rescaling) THEN
1367 NULLIFY (rho_ao_resp)
1368
1369 IF (x_data(irep, 1)%do_hfx_ri) THEN
1370
1371 CALL hfx_ri_update_forces(qs_env, x_data(irep, 1)%ri_data, nspins, &
1372 x_data(irep, 1)%general_parameter%fraction, &
1373 rho_ao=rho_ao_orb, mos=mo_array, &
1374 use_virial=use_virial)
1375
1376 ELSE
1377 CALL derivatives_four_center(qs_env, rho_ao_orb, rho_ao_resp, hfx_sections, &
1378 para_env, irep, use_virial)
1379 END IF
1380 END IF
1381
1382 !! If required, the calculation of the forces will be done later with adiabatic rescaling
1383 IF (do_adiabatic_rescaling) hf_energy(irep) = ehfx + ehfxrt
1384
1385 IF (dft_control%rtp_control%velocity_gauge) THEN
1386 cpassert(ASSOCIATED(matrix_h_im))
1387 DO ispin = 1, nspins
1388 CALL dbcsr_add(matrix_ks_im(ispin)%matrix, matrix_h_im(1, 1)%matrix, &
1389 1.0_dp, 1.0_dp)
1390 END DO
1391 END IF
1392
1393 END IF
1394
1395 IF (.NOT. qs_env%run_rtp) THEN
1396 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
1397 poisson_env=poisson_env)
1398 eh1 = ehfx - eold
1399 CALL pw_hfx(qs_env, eh1, hfx_sections, poisson_env, auxbas_pw_pool, irep)
1400 eold = ehfx
1401 END IF
1402
1403 END DO
1404
1405 ! *** Set the total HFX energy
1406 energy%ex = ehfx + ehfxrt
1407
1408 ! *** Add Core-Hamiltonian-Matrix ***
1409 DO ispin = 1, nspins
1410 DO img = 1, nimages
1411 CALL dbcsr_add(matrix_ks(ispin, img)%matrix, matrix_h(1, img)%matrix, &
1412 1.0_dp, 1.0_dp)
1413 END DO
1414 END DO
1415 IF (use_virial .AND. calculate_forces) THEN
1416 virial%pv_exx = virial%pv_exx - virial%pv_fock_4c
1417 virial%pv_virial = virial%pv_virial - virial%pv_fock_4c
1418 virial%pv_calculate = .false.
1419 END IF
1420
1421 !! If we perform adiabatic rescaling we are now able to rescale the xc-potential
1422 IF (do_adiabatic_rescaling) THEN
1423 CALL rescale_xc_potential(qs_env, matrix_ks, rho, energy, v_rspace_new, v_tau_rspace, &
1424 hf_energy, just_energy, calculate_forces, use_virial)
1425 END IF ! do_adiabatic_rescaling
1426
1427 !update the hfx aux_fit matrixIF (dft_control%do_admm) THEN
1428 IF (dft_control%do_admm) THEN
1429 DO ispin = 1, nspins
1430 CALL dbcsr_add(matrix_ks_aux_fit_hfx(ispin)%matrix, matrix_ks_aux_fit(ispin)%matrix, &
1431 0.0_dp, 1.0_dp)
1432 END DO
1433 END IF
1434
1435 CALL timestop(handle)
1436
1437 END SUBROUTINE hfx_ks_matrix
1438
1439! **************************************************************************************************
1440!> \brief This routine modifies the xc section depending on the potential type
1441!> used for the HF exchange and the resulting correction term. Currently
1442!> three types of corrections are implemented:
1443!>
1444!> coulomb: Ex,hf = Ex,hf' + (PBEx-PBEx')
1445!> shortrange: Ex,hf = Ex,hf' + (XWPBEX-XWPBEX')
1446!> truncated: Ex,hf = Ex,hf' + ( (XWPBEX0-PBE_HOLE_TC_LR) -(XWPBEX0-PBE_HOLE_TC_LR)' )
1447!>
1448!> with ' denoting the auxiliary basis set and
1449!>
1450!> PBEx: PBE exchange functional
1451!> XWPBEX: PBE exchange hole for short-range potential (erfc(omega*r)/r)
1452!> XWPBEX0: PBE exchange hole for standard coulomb potential
1453!> PBE_HOLE_TC_LR: PBE exchange hole for longrange truncated coulomb potential
1454!>
1455!> Above explanation is correct for the deafult case. If a specific functional is requested
1456!> for the correction term (cfun), we get
1457!> Ex,hf = Ex,hf' + (cfun-cfun')
1458!> for all cases of operators.
1459!>
1460!> \param x_data ...
1461!> \param xc_section the original xc_section
1462!> \param admm_env the ADMM environment
1463!> \par History
1464!> 12.2009 created [Manuel Guidon]
1465!> 05.2021 simplify for case of no correction [JGH]
1466!> \author Manuel Guidon
1467! **************************************************************************************************
1468 SUBROUTINE create_admm_xc_section(x_data, xc_section, admm_env)
1469 TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data
1470 TYPE(section_vals_type), POINTER :: xc_section
1471 TYPE(admm_type), POINTER :: admm_env
1472
1473 LOGICAL, PARAMETER :: debug_functional = .false.
1474#if defined (__LIBXC)
1475 REAL(kind=dp), PARAMETER :: x_factor_c = 0.930525736349100025_dp
1476#endif
1477
1478 CHARACTER(LEN=20) :: name_x_func
1479 INTEGER :: hfx_potential_type, ifun, iounit, nfun
1480 LOGICAL :: funct_found
1481 REAL(dp) :: cutoff_radius, hfx_fraction, omega, &
1482 scale_coulomb, scale_longrange, scale_x
1483 TYPE(cp_logger_type), POINTER :: logger
1484 TYPE(section_vals_type), POINTER :: xc_fun, xc_fun_section
1485
1486 logger => cp_get_default_logger()
1487 NULLIFY (admm_env%xc_section_aux, admm_env%xc_section_primary)
1488
1489 !! ** Duplicate existing xc-section
1490 CALL section_vals_duplicate(xc_section, admm_env%xc_section_aux)
1491 CALL section_vals_duplicate(xc_section, admm_env%xc_section_primary)
1492 !** Now modify the auxiliary basis
1493 !** First remove all functionals
1494 xc_fun_section => section_vals_get_subs_vals(admm_env%xc_section_aux, "XC_FUNCTIONAL")
1495
1496 !* Overwrite possible shortcut
1497 CALL section_vals_val_set(xc_fun_section, "_SECTION_PARAMETERS_", &
1498 i_val=xc_funct_no_shortcut)
1499
1500 !** Get number of Functionals in the list
1501 ifun = 0
1502 nfun = 0
1503 DO
1504 ifun = ifun + 1
1505 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1506 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1507 nfun = nfun + 1
1508 END DO
1509
1510 ifun = 0
1511 DO ifun = 1, nfun
1512 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=1)
1513 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1514 CALL section_vals_remove_values(xc_fun)
1515 END DO
1516
1517 IF (ASSOCIATED(x_data)) THEN
1518 hfx_potential_type = x_data(1, 1)%potential_parameter%potential_type
1519 hfx_fraction = x_data(1, 1)%general_parameter%fraction
1520 ELSE
1521 cpwarn("ADMM requested without a DFT%XC%HF section. It will be ignored for the SCF.")
1522 admm_env%aux_exch_func = do_admm_aux_exch_func_none
1523 END IF
1524
1525 !in case of no admm exchange corr., no auxiliary exchange functional needed
1526 IF (admm_env%aux_exch_func == do_admm_aux_exch_func_none) THEN
1527 CALL section_vals_val_set(xc_fun_section, "_SECTION_PARAMETERS_", &
1528 i_val=xc_none)
1529 hfx_fraction = 0.0_dp
1530 ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_default) THEN
1531 ! default PBE Functional
1532 !! ** Add functionals evaluated with auxiliary basis
1533 SELECT CASE (hfx_potential_type)
1534 CASE (do_potential_coulomb)
1535 CALL section_vals_val_set(xc_fun_section, "PBE%_SECTION_PARAMETERS_", &
1536 l_val=.true.)
1537 CALL section_vals_val_set(xc_fun_section, "PBE%SCALE_X", &
1538 r_val=-hfx_fraction)
1539 CALL section_vals_val_set(xc_fun_section, "PBE%SCALE_C", &
1540 r_val=0.0_dp)
1541 CASE (do_potential_short)
1542 omega = x_data(1, 1)%potential_parameter%omega
1543 CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1544 l_val=.true.)
1545 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1546 r_val=-hfx_fraction)
1547 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1548 r_val=0.0_dp)
1549 CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1550 r_val=omega)
1551 CASE (do_potential_truncated)
1552 cutoff_radius = x_data(1, 1)%potential_parameter%cutoff_radius
1553 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%_SECTION_PARAMETERS_", &
1554 l_val=.true.)
1555 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1556 r_val=hfx_fraction)
1557 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
1558 r_val=cutoff_radius)
1559 CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1560 l_val=.true.)
1561 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1562 r_val=0.0_dp)
1563 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1564 r_val=-hfx_fraction)
1565 CASE (do_potential_long)
1566 omega = x_data(1, 1)%potential_parameter%omega
1567 CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1568 l_val=.true.)
1569 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1570 r_val=hfx_fraction)
1571 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1572 r_val=-hfx_fraction)
1573 CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1574 r_val=omega)
1575 CASE (do_potential_mix_cl)
1576 omega = x_data(1, 1)%potential_parameter%omega
1577 scale_coulomb = x_data(1, 1)%potential_parameter%scale_coulomb
1578 scale_longrange = x_data(1, 1)%potential_parameter%scale_longrange
1579 CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1580 l_val=.true.)
1581 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1582 r_val=hfx_fraction*scale_longrange)
1583 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1584 r_val=-hfx_fraction*(scale_longrange + scale_coulomb))
1585 CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1586 r_val=omega)
1587 CASE (do_potential_mix_cl_trunc)
1588 omega = x_data(1, 1)%potential_parameter%omega
1589 cutoff_radius = x_data(1, 1)%potential_parameter%cutoff_radius
1590 scale_coulomb = x_data(1, 1)%potential_parameter%scale_coulomb
1591 scale_longrange = x_data(1, 1)%potential_parameter%scale_longrange
1592 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%_SECTION_PARAMETERS_", &
1593 l_val=.true.)
1594 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1595 r_val=hfx_fraction*(scale_longrange + scale_coulomb))
1596 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
1597 r_val=cutoff_radius)
1598 CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1599 l_val=.true.)
1600 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1601 r_val=hfx_fraction*scale_longrange)
1602 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1603 r_val=-hfx_fraction*(scale_longrange + scale_coulomb))
1604 CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1605 r_val=omega)
1606 CASE DEFAULT
1607 cpabort("Unknown potential operator!")
1608 END SELECT
1609
1610 !** Now modify the functionals for the primary basis
1611 xc_fun_section => section_vals_get_subs_vals(admm_env%xc_section_primary, "XC_FUNCTIONAL")
1612 !* Overwrite possible shortcut
1613 CALL section_vals_val_set(xc_fun_section, "_SECTION_PARAMETERS_", &
1614 i_val=xc_funct_no_shortcut)
1615
1616 SELECT CASE (hfx_potential_type)
1617 CASE (do_potential_coulomb)
1618 ifun = 0
1619 funct_found = .false.
1620 DO
1621 ifun = ifun + 1
1622 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1623 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1624 IF (xc_fun%section%name == "PBE") THEN
1625 funct_found = .true.
1626 END IF
1627 END DO
1628 IF (.NOT. funct_found) THEN
1629 CALL section_vals_val_set(xc_fun_section, "PBE%_SECTION_PARAMETERS_", &
1630 l_val=.true.)
1631 CALL section_vals_val_set(xc_fun_section, "PBE%SCALE_X", &
1632 r_val=hfx_fraction)
1633 CALL section_vals_val_set(xc_fun_section, "PBE%SCALE_C", &
1634 r_val=0.0_dp)
1635 ELSE
1636 CALL section_vals_val_get(xc_fun_section, "PBE%SCALE_X", &
1637 r_val=scale_x)
1638 scale_x = scale_x + hfx_fraction
1639 CALL section_vals_val_set(xc_fun_section, "PBE%SCALE_X", &
1640 r_val=scale_x)
1641 END IF
1642 CASE (do_potential_short)
1643 omega = x_data(1, 1)%potential_parameter%omega
1644 ifun = 0
1645 funct_found = .false.
1646 DO
1647 ifun = ifun + 1
1648 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1649 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1650 IF (xc_fun%section%name == "XWPBE") THEN
1651 funct_found = .true.
1652 END IF
1653 END DO
1654 IF (.NOT. funct_found) THEN
1655 CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1656 l_val=.true.)
1657 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1658 r_val=hfx_fraction)
1659 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1660 r_val=0.0_dp)
1661 CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1662 r_val=omega)
1663 ELSE
1664 CALL section_vals_val_get(xc_fun_section, "XWPBE%SCALE_X", &
1665 r_val=scale_x)
1666 scale_x = scale_x + hfx_fraction
1667 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1668 r_val=scale_x)
1669 END IF
1670 CASE (do_potential_long)
1671 omega = x_data(1, 1)%potential_parameter%omega
1672 ifun = 0
1673 funct_found = .false.
1674 DO
1675 ifun = ifun + 1
1676 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1677 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1678 IF (xc_fun%section%name == "XWPBE") THEN
1679 funct_found = .true.
1680 END IF
1681 END DO
1682 IF (.NOT. funct_found) THEN
1683 CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1684 l_val=.true.)
1685 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1686 r_val=-hfx_fraction)
1687 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1688 r_val=hfx_fraction)
1689 CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1690 r_val=omega)
1691 ELSE
1692 CALL section_vals_val_get(xc_fun_section, "XWPBE%SCALE_X", &
1693 r_val=scale_x)
1694 scale_x = scale_x - hfx_fraction
1695 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1696 r_val=scale_x)
1697 CALL section_vals_val_get(xc_fun_section, "XWPBE%SCALE_X0", &
1698 r_val=scale_x)
1699 scale_x = scale_x + hfx_fraction
1700 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1701 r_val=scale_x)
1702
1703 CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1704 r_val=omega)
1705 END IF
1706 CASE (do_potential_truncated)
1707 cutoff_radius = x_data(1, 1)%potential_parameter%cutoff_radius
1708 ifun = 0
1709 funct_found = .false.
1710 DO
1711 ifun = ifun + 1
1712 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1713 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1714 IF (xc_fun%section%name == "PBE_HOLE_T_C_LR") THEN
1715 funct_found = .true.
1716 END IF
1717 END DO
1718 IF (.NOT. funct_found) THEN
1719 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%_SECTION_PARAMETERS_", &
1720 l_val=.true.)
1721 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1722 r_val=-hfx_fraction)
1723 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
1724 r_val=cutoff_radius)
1725 ELSE
1726 CALL section_vals_val_get(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1727 r_val=scale_x)
1728 scale_x = scale_x - hfx_fraction
1729 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1730 r_val=scale_x)
1731 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
1732 r_val=cutoff_radius)
1733 END IF
1734 ifun = 0
1735 funct_found = .false.
1736 DO
1737 ifun = ifun + 1
1738 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1739 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1740 IF (xc_fun%section%name == "XWPBE") THEN
1741 funct_found = .true.
1742 END IF
1743 END DO
1744 IF (.NOT. funct_found) THEN
1745 CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1746 l_val=.true.)
1747 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1748 r_val=hfx_fraction)
1749 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1750 r_val=0.0_dp)
1751
1752 ELSE
1753 CALL section_vals_val_get(xc_fun_section, "XWPBE%SCALE_X0", &
1754 r_val=scale_x)
1755 scale_x = scale_x + hfx_fraction
1756 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1757 r_val=scale_x)
1758 END IF
1759 CASE (do_potential_mix_cl_trunc)
1760 cutoff_radius = x_data(1, 1)%potential_parameter%cutoff_radius
1761 omega = x_data(1, 1)%potential_parameter%omega
1762 scale_coulomb = x_data(1, 1)%potential_parameter%scale_coulomb
1763 scale_longrange = x_data(1, 1)%potential_parameter%scale_longrange
1764 ifun = 0
1765 funct_found = .false.
1766 DO
1767 ifun = ifun + 1
1768 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1769 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1770 IF (xc_fun%section%name == "PBE_HOLE_T_C_LR") THEN
1771 funct_found = .true.
1772 END IF
1773 END DO
1774 IF (.NOT. funct_found) THEN
1775 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%_SECTION_PARAMETERS_", &
1776 l_val=.true.)
1777 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1778 r_val=-hfx_fraction*(scale_coulomb + scale_longrange))
1779 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
1780 r_val=cutoff_radius)
1781
1782 ELSE
1783 CALL section_vals_val_get(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1784 r_val=scale_x)
1785 scale_x = scale_x - hfx_fraction*(scale_coulomb + scale_longrange)
1786 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1787 r_val=scale_x)
1788 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
1789 r_val=cutoff_radius)
1790 END IF
1791 ifun = 0
1792 funct_found = .false.
1793 DO
1794 ifun = ifun + 1
1795 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1796 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1797 IF (xc_fun%section%name == "XWPBE") THEN
1798 funct_found = .true.
1799 END IF
1800 END DO
1801 IF (.NOT. funct_found) THEN
1802 CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1803 l_val=.true.)
1804 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1805 r_val=hfx_fraction*(scale_coulomb + scale_longrange))
1806 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1807 r_val=-hfx_fraction*scale_longrange)
1808 CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1809 r_val=omega)
1810
1811 ELSE
1812 CALL section_vals_val_get(xc_fun_section, "XWPBE%SCALE_X0", &
1813 r_val=scale_x)
1814 scale_x = scale_x + hfx_fraction*(scale_coulomb + scale_longrange)
1815 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1816 r_val=scale_x)
1817 CALL section_vals_val_get(xc_fun_section, "XWPBE%SCALE_X", &
1818 r_val=scale_x)
1819 scale_x = scale_x - hfx_fraction*scale_longrange
1820 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1821 r_val=scale_x)
1822
1823 CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1824 r_val=omega)
1825 END IF
1826 CASE (do_potential_mix_cl)
1827 omega = x_data(1, 1)%potential_parameter%omega
1828 scale_coulomb = x_data(1, 1)%potential_parameter%scale_coulomb
1829 scale_longrange = x_data(1, 1)%potential_parameter%scale_longrange
1830 ifun = 0
1831 funct_found = .false.
1832 DO
1833 ifun = ifun + 1
1834 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1835 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1836 IF (xc_fun%section%name == "XWPBE") THEN
1837 funct_found = .true.
1838 END IF
1839 END DO
1840 IF (.NOT. funct_found) THEN
1841 CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1842 l_val=.true.)
1843 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1844 r_val=hfx_fraction*(scale_coulomb + scale_longrange))
1845 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1846 r_val=-hfx_fraction*scale_longrange)
1847 CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1848 r_val=omega)
1849
1850 ELSE
1851 CALL section_vals_val_get(xc_fun_section, "XWPBE%SCALE_X0", &
1852 r_val=scale_x)
1853 scale_x = scale_x + hfx_fraction*(scale_coulomb + scale_longrange)
1854 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1855 r_val=scale_x)
1856
1857 CALL section_vals_val_get(xc_fun_section, "XWPBE%SCALE_X", &
1858 r_val=scale_x)
1859 scale_x = scale_x - hfx_fraction*scale_longrange
1860 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1861 r_val=scale_x)
1862
1863 CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1864 r_val=omega)
1865 END IF
1866 END SELECT
1867 ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_default_libxc) THEN
1868 ! default PBE Functional
1869 !! ** Add functionals evaluated with auxiliary basis
1870#if defined (__LIBXC)
1871 SELECT CASE (hfx_potential_type)
1872 CASE (do_potential_coulomb)
1873 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
1874 l_val=.true.)
1875 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
1876 r_val=-hfx_fraction)
1877 CASE (do_potential_short)
1878 omega = x_data(1, 1)%potential_parameter%omega
1879 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
1880 l_val=.true.)
1881 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
1882 r_val=-hfx_fraction)
1883 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
1884 r_val=omega)
1885 CASE (do_potential_truncated)
1886 cutoff_radius = x_data(1, 1)%potential_parameter%cutoff_radius
1887 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%_SECTION_PARAMETERS_", &
1888 l_val=.true.)
1889 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1890 r_val=hfx_fraction)
1891 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
1892 r_val=cutoff_radius)
1893 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
1894 l_val=.true.)
1895 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
1896 r_val=-hfx_fraction)
1897 CASE (do_potential_long)
1898 omega = x_data(1, 1)%potential_parameter%omega
1899 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
1900 l_val=.true.)
1901 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
1902 r_val=hfx_fraction)
1903 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
1904 r_val=omega)
1905 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
1906 l_val=.true.)
1907 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
1908 r_val=-hfx_fraction)
1909 CASE (do_potential_mix_cl)
1910 omega = x_data(1, 1)%potential_parameter%omega
1911 scale_coulomb = x_data(1, 1)%potential_parameter%scale_coulomb
1912 scale_longrange = x_data(1, 1)%potential_parameter%scale_longrange
1913 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
1914 l_val=.true.)
1915 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
1916 r_val=hfx_fraction*scale_longrange)
1917 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
1918 r_val=omega)
1919 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
1920 l_val=.true.)
1921 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
1922 r_val=-hfx_fraction*(scale_longrange + scale_coulomb))
1923 CASE (do_potential_mix_cl_trunc)
1924 omega = x_data(1, 1)%potential_parameter%omega
1925 cutoff_radius = x_data(1, 1)%potential_parameter%cutoff_radius
1926 scale_coulomb = x_data(1, 1)%potential_parameter%scale_coulomb
1927 scale_longrange = x_data(1, 1)%potential_parameter%scale_longrange
1928 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%_SECTION_PARAMETERS_", &
1929 l_val=.true.)
1930 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1931 r_val=hfx_fraction*(scale_longrange + scale_coulomb))
1932 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
1933 r_val=cutoff_radius)
1934 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
1935 l_val=.true.)
1936 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
1937 r_val=hfx_fraction*scale_longrange)
1938 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
1939 r_val=omega)
1940 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
1941 l_val=.true.)
1942 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
1943 r_val=-hfx_fraction*(scale_longrange + scale_coulomb))
1944 CASE DEFAULT
1945 cpabort("Unknown potential operator!")
1946 END SELECT
1947
1948 !** Now modify the functionals for the primary basis
1949 xc_fun_section => section_vals_get_subs_vals(admm_env%xc_section_primary, "XC_FUNCTIONAL")
1950 !* Overwrite possible shortcut
1951 CALL section_vals_val_set(xc_fun_section, "_SECTION_PARAMETERS_", &
1952 i_val=xc_funct_no_shortcut)
1953
1954 SELECT CASE (hfx_potential_type)
1955 CASE (do_potential_coulomb)
1956 ifun = 0
1957 funct_found = .false.
1958 DO
1959 ifun = ifun + 1
1960 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1961 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1962 IF (xc_fun%section%name == "GGA_X_PBE") THEN
1963 funct_found = .true.
1964 END IF
1965 END DO
1966 IF (.NOT. funct_found) THEN
1967 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
1968 l_val=.true.)
1969 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
1970 r_val=hfx_fraction)
1971 ELSE
1972 CALL section_vals_val_get(xc_fun_section, "GGA_X_PBE%SCALE", &
1973 r_val=scale_x)
1974 scale_x = scale_x + hfx_fraction
1975 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
1976 r_val=scale_x)
1977 END IF
1978 CASE (do_potential_short)
1979 omega = x_data(1, 1)%potential_parameter%omega
1980 ifun = 0
1981 funct_found = .false.
1982 DO
1983 ifun = ifun + 1
1984 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1985 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1986 IF (xc_fun%section%name == "GGA_X_WPBEH") THEN
1987 funct_found = .true.
1988 END IF
1989 END DO
1990 IF (.NOT. funct_found) THEN
1991 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
1992 l_val=.true.)
1993 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
1994 r_val=hfx_fraction)
1995 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
1996 r_val=omega)
1997 ELSE
1998 CALL section_vals_val_get(xc_fun_section, "GGA_X_WPBEH%SCALE", &
1999 r_val=scale_x)
2000 scale_x = scale_x + hfx_fraction
2001 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2002 r_val=scale_x)
2003 END IF
2004 CASE (do_potential_long)
2005 omega = x_data(1, 1)%potential_parameter%omega
2006 ifun = 0
2007 funct_found = .false.
2008 DO
2009 ifun = ifun + 1
2010 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2011 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2012 IF (xc_fun%section%name == "GGA_X_WPBEH") THEN
2013 funct_found = .true.
2014 END IF
2015 END DO
2016 IF (.NOT. funct_found) THEN
2017 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
2018 l_val=.true.)
2019 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2020 r_val=-hfx_fraction)
2021 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
2022 r_val=omega)
2023 ELSE
2024 CALL section_vals_val_get(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2025 r_val=scale_x)
2026 scale_x = scale_x - hfx_fraction
2027 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2028 r_val=scale_x)
2029
2030 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
2031 r_val=omega)
2032 END IF
2033 ifun = 0
2034 funct_found = .false.
2035 DO
2036 ifun = ifun + 1
2037 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2038 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2039 IF (xc_fun%section%name == "GGA_X_PBE") THEN
2040 funct_found = .true.
2041 END IF
2042 END DO
2043 IF (.NOT. funct_found) THEN
2044 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
2045 l_val=.true.)
2046 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
2047 r_val=hfx_fraction)
2048 ELSE
2049 CALL section_vals_val_get(xc_fun_section, "GGA_X_PBE%SCALE", &
2050 r_val=scale_x)
2051 scale_x = scale_x + hfx_fraction
2052 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
2053 r_val=scale_x)
2054 END IF
2055 CASE (do_potential_truncated)
2056 cutoff_radius = x_data(1, 1)%potential_parameter%cutoff_radius
2057 ifun = 0
2058 funct_found = .false.
2059 DO
2060 ifun = ifun + 1
2061 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2062 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2063 IF (xc_fun%section%name == "PBE_HOLE_T_C_LR") THEN
2064 funct_found = .true.
2065 END IF
2066 END DO
2067 IF (.NOT. funct_found) THEN
2068 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%_SECTION_PARAMETERS_", &
2069 l_val=.true.)
2070 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
2071 r_val=-hfx_fraction)
2072 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
2073 r_val=cutoff_radius)
2074
2075 ELSE
2076 CALL section_vals_val_get(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
2077 r_val=scale_x)
2078 scale_x = scale_x - hfx_fraction
2079 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
2080 r_val=scale_x)
2081 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
2082 r_val=cutoff_radius)
2083 END IF
2084 ifun = 0
2085 funct_found = .false.
2086 DO
2087 ifun = ifun + 1
2088 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2089 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2090 IF (xc_fun%section%name == "GGA_X_PBE") THEN
2091 funct_found = .true.
2092 END IF
2093 END DO
2094 IF (.NOT. funct_found) THEN
2095 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
2096 l_val=.true.)
2097 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
2098 r_val=hfx_fraction)
2099
2100 ELSE
2101 CALL section_vals_val_get(xc_fun_section, "GGA_X_PBE%SCALE", &
2102 r_val=scale_x)
2103 scale_x = scale_x + hfx_fraction
2104 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
2105 r_val=scale_x)
2106 END IF
2107 CASE (do_potential_mix_cl_trunc)
2108 cutoff_radius = x_data(1, 1)%potential_parameter%cutoff_radius
2109 omega = x_data(1, 1)%potential_parameter%omega
2110 scale_coulomb = x_data(1, 1)%potential_parameter%scale_coulomb
2111 scale_longrange = x_data(1, 1)%potential_parameter%scale_longrange
2112 ifun = 0
2113 funct_found = .false.
2114 DO
2115 ifun = ifun + 1
2116 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2117 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2118 IF (xc_fun%section%name == "PBE_HOLE_T_C_LR") THEN
2119 funct_found = .true.
2120 END IF
2121 END DO
2122 IF (.NOT. funct_found) THEN
2123 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%_SECTION_PARAMETERS_", &
2124 l_val=.true.)
2125 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
2126 r_val=-hfx_fraction*(scale_coulomb + scale_longrange))
2127 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
2128 r_val=cutoff_radius)
2129
2130 ELSE
2131 CALL section_vals_val_get(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
2132 r_val=scale_x)
2133 scale_x = scale_x - hfx_fraction*(scale_coulomb + scale_longrange)
2134 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
2135 r_val=scale_x)
2136 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
2137 r_val=cutoff_radius)
2138 END IF
2139 ifun = 0
2140 funct_found = .false.
2141 DO
2142 ifun = ifun + 1
2143 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2144 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2145 IF (xc_fun%section%name == "GGA_X_WPBEH") THEN
2146 funct_found = .true.
2147 END IF
2148 END DO
2149 IF (.NOT. funct_found) THEN
2150 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
2151 l_val=.true.)
2152 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2153 r_val=-hfx_fraction*scale_longrange)
2154 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
2155 r_val=omega)
2156
2157 ELSE
2158 CALL section_vals_val_get(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2159 r_val=scale_x)
2160 scale_x = scale_x - hfx_fraction*scale_longrange
2161 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2162 r_val=scale_x)
2163
2164 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
2165 r_val=omega)
2166 END IF
2167 ifun = 0
2168 funct_found = .false.
2169 DO
2170 ifun = ifun + 1
2171 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2172 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2173 IF (xc_fun%section%name == "GGA_X_PBE") THEN
2174 funct_found = .true.
2175 END IF
2176 END DO
2177 IF (.NOT. funct_found) THEN
2178 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
2179 l_val=.true.)
2180 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
2181 r_val=hfx_fraction*(scale_coulomb + scale_longrange))
2182 ELSE
2183 CALL section_vals_val_get(xc_fun_section, "GGA_X_PBE%SCALE", &
2184 r_val=scale_x)
2185 scale_x = scale_x + hfx_fraction*(scale_coulomb + scale_longrange)
2186 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
2187 r_val=scale_x)
2188 END IF
2189 CASE (do_potential_mix_cl)
2190 omega = x_data(1, 1)%potential_parameter%omega
2191 scale_coulomb = x_data(1, 1)%potential_parameter%scale_coulomb
2192 scale_longrange = x_data(1, 1)%potential_parameter%scale_longrange
2193 ifun = 0
2194 funct_found = .false.
2195 DO
2196 ifun = ifun + 1
2197 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2198 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2199 IF (xc_fun%section%name == "GGA_X_WPBEH") THEN
2200 funct_found = .true.
2201 END IF
2202 END DO
2203 IF (.NOT. funct_found) THEN
2204 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
2205 l_val=.true.)
2206 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2207 r_val=-hfx_fraction*scale_longrange)
2208 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
2209 r_val=omega)
2210
2211 ELSE
2212 CALL section_vals_val_get(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2213 r_val=scale_x)
2214 scale_x = scale_x - hfx_fraction*scale_longrange
2215 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2216 r_val=scale_x)
2217
2218 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
2219 r_val=omega)
2220 END IF
2221 ifun = 0
2222 funct_found = .false.
2223 DO
2224 ifun = ifun + 1
2225 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2226 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2227 IF (xc_fun%section%name == "GGA_X_PBE") THEN
2228 funct_found = .true.
2229 END IF
2230 END DO
2231 IF (.NOT. funct_found) THEN
2232 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
2233 l_val=.true.)
2234 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
2235 r_val=hfx_fraction*(scale_coulomb + scale_longrange))
2236 ELSE
2237 CALL section_vals_val_get(xc_fun_section, "GGA_X_PBE%SCALE", &
2238 r_val=scale_x)
2239 scale_x = scale_x + hfx_fraction*(scale_coulomb + scale_longrange)
2240 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
2241 r_val=scale_x)
2242 END IF
2243 END SELECT
2244#else
2245 CALL cp_abort(__location__, "In order use a LibXC-based ADMM "// &
2246 "exchange correction functionals, you have to compile and link against LibXC!")
2247#endif
2248
2249 ! PBEX (always bare form), OPTX and Becke88 functional
2250 ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_pbex .OR. &
2251 admm_env%aux_exch_func == do_admm_aux_exch_func_opt .OR. &
2252 admm_env%aux_exch_func == do_admm_aux_exch_func_bee) THEN
2253 IF (admm_env%aux_exch_func == do_admm_aux_exch_func_pbex) THEN
2254 name_x_func = 'PBE'
2255 ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_opt) THEN
2256 name_x_func = 'OPTX'
2257 ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_bee) THEN
2258 name_x_func = 'BECKE88'
2259 END IF
2260 !primary basis
2261 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%_SECTION_PARAMETERS_", &
2262 l_val=.true.)
2263 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%SCALE_X", &
2264 r_val=-hfx_fraction)
2265
2266 IF (admm_env%aux_exch_func == do_admm_aux_exch_func_pbex) THEN
2267 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%SCALE_C", r_val=0.0_dp)
2268 END IF
2269
2270 IF (admm_env%aux_exch_func == do_admm_aux_exch_func_opt) THEN
2271 IF (admm_env%aux_exch_func_param) THEN
2272 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%A1", &
2273 r_val=admm_env%aux_x_param(1))
2274 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%A2", &
2275 r_val=admm_env%aux_x_param(2))
2276 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%GAMMA", &
2277 r_val=admm_env%aux_x_param(3))
2278 END IF
2279 END IF
2280
2281 !** Now modify the functionals for the primary basis
2282 xc_fun_section => section_vals_get_subs_vals(admm_env%xc_section_primary, "XC_FUNCTIONAL")
2283 !* Overwrite possible L")
2284 !* Overwrite possible shortcut
2285 CALL section_vals_val_set(xc_fun_section, "_SECTION_PARAMETERS_", &
2286 i_val=xc_funct_no_shortcut)
2287
2288 ifun = 0
2289 funct_found = .false.
2290 DO
2291 ifun = ifun + 1
2292 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2293 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2294 IF (xc_fun%section%name == trim(name_x_func)) THEN
2295 funct_found = .true.
2296 END IF
2297 END DO
2298 IF (.NOT. funct_found) THEN
2299 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%_SECTION_PARAMETERS_", &
2300 l_val=.true.)
2301 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%SCALE_X", &
2302 r_val=hfx_fraction)
2303 IF (admm_env%aux_exch_func == do_admm_aux_exch_func_pbex) THEN
2304 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%SCALE_C", &
2305 r_val=0.0_dp)
2306 ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_opt) THEN
2307 IF (admm_env%aux_exch_func_param) THEN
2308 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%A1", &
2309 r_val=admm_env%aux_x_param(1))
2310 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%A2", &
2311 r_val=admm_env%aux_x_param(2))
2312 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%GAMMA", &
2313 r_val=admm_env%aux_x_param(3))
2314 END IF
2315 END IF
2316
2317 ELSE
2318 CALL section_vals_val_get(xc_fun_section, trim(name_x_func)//"%SCALE_X", &
2319 r_val=scale_x)
2320 scale_x = scale_x + hfx_fraction
2321 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%SCALE_X", &
2322 r_val=scale_x)
2323 IF (admm_env%aux_exch_func == do_admm_aux_exch_func_opt) THEN
2324 cpassert(.NOT. admm_env%aux_exch_func_param)
2325 END IF
2326 END IF
2327
2328 ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_pbex_libxc .OR. &
2329 admm_env%aux_exch_func == do_admm_aux_exch_func_opt_libxc .OR. &
2330 admm_env%aux_exch_func == do_admm_aux_exch_func_sx_libxc .OR. &
2331 admm_env%aux_exch_func == do_admm_aux_exch_func_bee_libxc) THEN
2332#if defined(__LIBXC)
2333 IF (admm_env%aux_exch_func == do_admm_aux_exch_func_pbex_libxc) THEN
2334 name_x_func = 'GGA_X_PBE'
2335 ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_opt_libxc) THEN
2336 name_x_func = 'GGA_X_OPTX'
2337 ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_bee_libxc) THEN
2338 name_x_func = 'GGA_X_B88'
2339 ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_sx_libxc) THEN
2340 name_x_func = 'LDA_X'
2341 END IF
2342 !primary basis
2343 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%_SECTION_PARAMETERS_", &
2344 l_val=.true.)
2345 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%SCALE", &
2346 r_val=-hfx_fraction)
2347
2348 IF (admm_env%aux_exch_func == do_admm_aux_exch_func_opt_libxc) THEN
2349 IF (admm_env%aux_exch_func_param) THEN
2350 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%_A", &
2351 r_val=admm_env%aux_x_param(1))
2352 ! LibXC rescales the second parameter of the OPTX functional (see documentation there)
2353 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%_B", &
2354 r_val=admm_env%aux_x_param(2)/x_factor_c)
2355 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%_GAMMA", &
2356 r_val=admm_env%aux_x_param(3))
2357 END IF
2358 END IF
2359
2360 !** Now modify the functionals for the primary basis
2361 xc_fun_section => section_vals_get_subs_vals(admm_env%xc_section_primary, "XC_FUNCTIONAL")
2362 !* Overwrite possible L")
2363 !* Overwrite possible shortcut
2364 CALL section_vals_val_set(xc_fun_section, "_SECTION_PARAMETERS_", &
2365 i_val=xc_funct_no_shortcut)
2366
2367 ifun = 0
2368 funct_found = .false.
2369 DO
2370 ifun = ifun + 1
2371 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2372 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2373 IF (xc_fun%section%name == trim(name_x_func)) THEN
2374 funct_found = .true.
2375 END IF
2376 END DO
2377 IF (.NOT. funct_found) THEN
2378 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%_SECTION_PARAMETERS_", &
2379 l_val=.true.)
2380 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%SCALE", &
2381 r_val=hfx_fraction)
2382 IF (admm_env%aux_exch_func == do_admm_aux_exch_func_opt_libxc) THEN
2383 IF (admm_env%aux_exch_func_param) THEN
2384 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%_A", &
2385 r_val=admm_env%aux_x_param(1))
2386 ! LibXC rescales the second parameter of the OPTX functional (see documentation there)
2387 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%_B", &
2388 r_val=admm_env%aux_x_param(2)/x_factor_c)
2389 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%_GAMMA", &
2390 r_val=admm_env%aux_x_param(3))
2391 END IF
2392 END IF
2393
2394 ELSE
2395 CALL section_vals_val_get(xc_fun_section, trim(name_x_func)//"%SCALE", &
2396 r_val=scale_x)
2397 scale_x = scale_x + hfx_fraction
2398 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%SCALE", &
2399 r_val=scale_x)
2400 IF (admm_env%aux_exch_func == do_admm_aux_exch_func_opt_libxc) THEN
2401 cpassert(.NOT. admm_env%aux_exch_func_param)
2402 END IF
2403 END IF
2404#else
2405 CALL cp_abort(__location__, "In order use a LibXC-based ADMM "// &
2406 "exchange correction functionals, you have to compile and link against LibXC!")
2407#endif
2408
2409 ELSE
2410 cpabort("Unknown exchange correction functional!")
2411 END IF
2412
2413 IF (debug_functional) THEN
2414 iounit = cp_logger_get_default_io_unit(logger)
2415 IF (iounit > 0) THEN
2416 WRITE (iounit, "(A)") " ADMM Primary Basis Set Functional"
2417 END IF
2418 xc_fun_section => section_vals_get_subs_vals(admm_env%xc_section_primary, "XC_FUNCTIONAL")
2419 ifun = 0
2420 funct_found = .false.
2421 DO
2422 ifun = ifun + 1
2423 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2424 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2425
2426 scale_x = -1000.0_dp
2427 IF (xc_fun%section%name /= "LYP" .AND. xc_fun%section%name /= "VWN") THEN
2428 CALL section_vals_val_get(xc_fun, "SCALE_X", r_val=scale_x)
2429 END IF
2430 IF (xc_fun%section%name == "XWPBE") THEN
2431 CALL section_vals_val_get(xc_fun, "SCALE_X0", r_val=hfx_fraction)
2432 IF (iounit > 0) THEN
2433 WRITE (iounit, "(T5,A,T25,2F10.3)") trim(xc_fun%section%name), scale_x, hfx_fraction
2434 END IF
2435 ELSE
2436 IF (iounit > 0) THEN
2437 WRITE (iounit, "(T5,A,T25,F10.3)") trim(xc_fun%section%name), scale_x
2438 END IF
2439 END IF
2440 END DO
2441
2442 IF (iounit > 0) THEN
2443 WRITE (iounit, "(A)") " Auxiliary Basis Set Functional"
2444 END IF
2445 xc_fun_section => section_vals_get_subs_vals(admm_env%xc_section_aux, "XC_FUNCTIONAL")
2446 ifun = 0
2447 funct_found = .false.
2448 DO
2449 ifun = ifun + 1
2450 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2451 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2452 scale_x = -1000.0_dp
2453 IF (xc_fun%section%name /= "LYP" .AND. xc_fun%section%name /= "VWN") THEN
2454 CALL section_vals_val_get(xc_fun, "SCALE_X", r_val=scale_x)
2455 END IF
2456 IF (xc_fun%section%name == "XWPBE") THEN
2457 CALL section_vals_val_get(xc_fun, "SCALE_X0", r_val=hfx_fraction)
2458 IF (iounit > 0) THEN
2459 WRITE (iounit, "(T5,A,T25,2F10.3)") trim(xc_fun%section%name), scale_x, hfx_fraction
2460 END IF
2461 ELSE
2462 IF (iounit > 0) THEN
2463 WRITE (iounit, "(T5,A,T25,F10.3)") trim(xc_fun%section%name), scale_x
2464 END IF
2465 END IF
2466 END DO
2467 END IF
2468
2469 END SUBROUTINE create_admm_xc_section
2470
2471! **************************************************************************************************
2472!> \brief Add the hfx contributions to the Hamiltonian
2473!>
2474!> \param matrix_ks Kohn-Sham matrix (updated on exit)
2475!> \param rho_ao electron density expressed in terms of atomic orbitals
2476!> \param qs_env Quickstep environment
2477!> \param update_energy whether to update energy (default: yes)
2478!> \param recalc_integrals whether to recalculate integrals (default: value of HF%TREAT_LSD_IN_CORE)
2479!> \param external_hfx_sections ...
2480!> \param external_x_data ...
2481!> \param external_para_env ...
2482!> \note
2483!> Simplified version of subroutine hfx_ks_matrix()
2484! **************************************************************************************************
2485 SUBROUTINE tddft_hfx_matrix(matrix_ks, rho_ao, qs_env, update_energy, recalc_integrals, &
2486 external_hfx_sections, external_x_data, external_para_env)
2487 TYPE(dbcsr_p_type), DIMENSION(:), INTENT(INOUT), &
2488 TARGET :: matrix_ks, rho_ao
2489 TYPE(qs_environment_type), POINTER :: qs_env
2490 LOGICAL, INTENT(IN), OPTIONAL :: update_energy, recalc_integrals
2491 TYPE(section_vals_type), OPTIONAL, POINTER :: external_hfx_sections
2492 TYPE(hfx_type), DIMENSION(:, :), OPTIONAL, TARGET :: external_x_data
2493 TYPE(mp_para_env_type), OPTIONAL, POINTER :: external_para_env
2494
2495 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddft_hfx_matrix'
2496
2497 INTEGER :: handle, irep, ispin, mspin, n_rep_hf, &
2498 nspins
2499 LOGICAL :: distribute_fock_matrix, &
2500 hfx_treat_lsd_in_core, &
2501 my_update_energy, s_mstruct_changed
2502 REAL(kind=dp) :: eh1, ehfx
2503 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks_kp, rho_ao_kp
2504 TYPE(dft_control_type), POINTER :: dft_control
2505 TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data
2506 TYPE(mp_para_env_type), POINTER :: para_env
2507 TYPE(qs_energy_type), POINTER :: energy
2508 TYPE(section_vals_type), POINTER :: hfx_sections, input
2509
2510 CALL timeset(routinen, handle)
2511
2512 NULLIFY (dft_control, hfx_sections, input, para_env, matrix_ks_kp, rho_ao_kp)
2513
2514 CALL get_qs_env(qs_env=qs_env, &
2515 dft_control=dft_control, &
2516 energy=energy, &
2517 input=input, &
2518 para_env=para_env, &
2519 s_mstruct_changed=s_mstruct_changed, &
2520 x_data=x_data)
2521
2522 ! This should probably be the HF section from the TDDFPT XC section!
2523 hfx_sections => section_vals_get_subs_vals(input, "DFT%XC%HF")
2524
2525 IF (PRESENT(external_hfx_sections)) hfx_sections => external_hfx_sections
2526 IF (PRESENT(external_x_data)) x_data => external_x_data
2527 IF (PRESENT(external_para_env)) para_env => external_para_env
2528
2529 my_update_energy = .true.
2530 IF (PRESENT(update_energy)) my_update_energy = update_energy
2531
2532 IF (PRESENT(recalc_integrals)) s_mstruct_changed = recalc_integrals
2533
2534 cpassert(dft_control%nimages == 1)
2535 nspins = dft_control%nspins
2536
2537 CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf)
2538 CALL section_vals_val_get(hfx_sections, "TREAT_LSD_IN_CORE", l_val=hfx_treat_lsd_in_core, &
2539 i_rep_section=1)
2540
2541 CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf)
2542 distribute_fock_matrix = .true.
2543
2544 mspin = 1
2545 IF (hfx_treat_lsd_in_core) mspin = nspins
2546
2547 matrix_ks_kp(1:nspins, 1:1) => matrix_ks(1:nspins)
2548 rho_ao_kp(1:nspins, 1:1) => rho_ao(1:nspins)
2549
2550 DO irep = 1, n_rep_hf
2551 ! the real hfx calulation
2552 ehfx = 0.0_dp
2553
2554 IF (x_data(irep, 1)%do_hfx_ri) THEN
2555 CALL hfx_ri_update_ks(qs_env, x_data(irep, 1)%ri_data, matrix_ks_kp, ehfx, &
2556 rho_ao=rho_ao_kp, geometry_did_change=s_mstruct_changed, &
2557 nspins=nspins, hf_fraction=x_data(irep, 1)%general_parameter%fraction)
2558
2559 ELSE
2560 DO ispin = 1, mspin
2561 CALL integrate_four_center(qs_env, x_data, matrix_ks_kp, eh1, rho_ao_kp, hfx_sections, para_env, &
2562 s_mstruct_changed, irep, distribute_fock_matrix, ispin=ispin)
2563 ehfx = ehfx + eh1
2564 END DO
2565 END IF
2566 END DO
2567 IF (my_update_energy) energy%ex = ehfx
2568
2569 CALL timestop(handle)
2570 END SUBROUTINE tddft_hfx_matrix
2571
2572END 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:77
cp_log_handling::cp_to_string
Definition cp_log_handling.F:90
external_potential_types::copy_potential
Definition external_potential_types.F:313
admm_dm_types
Types and set/get functions for auxiliary density matrix methods.
Definition admm_dm_types.F:14
admm_dm_types::admm_dm_create
subroutine, public admm_dm_create(admm_dm, admm_control, nspins, natoms)
Create a new admm_dm type.
Definition admm_dm_types.F:63
admm_methods
Contains ADMM methods which require molecular orbitals.
Definition admm_methods.F:15
admm_methods::scale_dm
subroutine, public scale_dm(qs_env, rho_ao_orb, scale_back)
Scale density matrix by gsi(ispin), is needed for force scaling in ADMMP.
Definition admm_methods.F:2532
admm_methods::kpoint_calc_admm_matrices
subroutine, public kpoint_calc_admm_matrices(qs_env, calculate_forces)
Fill the ADMM overlp and basis change matrices in the KP env based on the real-space array.
Definition admm_methods.F:3859
admm_types
Types and set/get functions for auxiliary density matrix methods.
Definition admm_types.F:15
admm_types::get_admm_env
subroutine, public get_admm_env(admm_env, mo_derivs_aux_fit, mos_aux_fit, sab_aux_fit, sab_aux_fit_asymm, sab_aux_fit_vs_orb, matrix_s_aux_fit, matrix_s_aux_fit_kp, matrix_s_aux_fit_vs_orb, matrix_s_aux_fit_vs_orb_kp, task_list_aux_fit, matrix_ks_aux_fit, matrix_ks_aux_fit_kp, matrix_ks_aux_fit_im, matrix_ks_aux_fit_dft, matrix_ks_aux_fit_hfx, matrix_ks_aux_fit_dft_kp, matrix_ks_aux_fit_hfx_kp, rho_aux_fit, rho_aux_fit_buffer, admm_dm)
Get routine for the ADMM env.
Definition admm_types.F:593
admm_types::set_admm_env
subroutine, public set_admm_env(admm_env, mo_derivs_aux_fit, mos_aux_fit, sab_aux_fit, sab_aux_fit_asymm, sab_aux_fit_vs_orb, matrix_s_aux_fit, matrix_s_aux_fit_kp, matrix_s_aux_fit_vs_orb, matrix_s_aux_fit_vs_orb_kp, task_list_aux_fit, matrix_ks_aux_fit, matrix_ks_aux_fit_kp, matrix_ks_aux_fit_im, matrix_ks_aux_fit_dft, matrix_ks_aux_fit_hfx, matrix_ks_aux_fit_dft_kp, matrix_ks_aux_fit_hfx_kp, rho_aux_fit, rho_aux_fit_buffer, admm_dm)
Set routine for the ADMM env.
Definition admm_types.F:677
admm_types::admm_env_create
subroutine, public admm_env_create(admm_env, admm_control, mos, para_env, natoms, nao_aux_fit, blacs_env_ext)
creates ADMM environment, initializes the basic types
Definition admm_types.F:220
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
basis_set_container_types
Definition basis_set_container_types.F:13
basis_set_container_types::add_basis_set_to_container
subroutine, public add_basis_set_to_container(container, basis_set, basis_set_type)
...
Definition basis_set_container_types.F: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)
...
Definition basis_set_types.F:631
basis_set_types::copy_gto_basis_set
subroutine, public copy_gto_basis_set(basis_set_in, basis_set_out)
...
Definition basis_set_types.F:214
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:257
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:370
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:1194
cp_dbcsr_api::dbcsr_add
subroutine, public dbcsr_add(matrix_a, matrix_b, alpha_scalar, beta_scalar)
...
Definition cp_dbcsr_api.F:253
cp_dbcsr_cp2k_link
Routines that link DBCSR and CP2K concepts together.
Definition cp_dbcsr_cp2k_link.F:14
cp_dbcsr_cp2k_link::cp_dbcsr_alloc_block_from_nbl
subroutine, public cp_dbcsr_alloc_block_from_nbl(matrix, sab_orb, desymmetrize)
allocate the blocks of a dbcsr based on the neighbor list
Definition cp_dbcsr_cp2k_link.F:445
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_dbcsr_operations::cp_dbcsr_m_by_n_from_row_template
subroutine, public cp_dbcsr_m_by_n_from_row_template(matrix, template, n, sym)
Utility function to create dbcsr matrix, m x n matrix (n arbitrary) with the same processor grid and ...
Definition cp_dbcsr_operations.F:955
cp_fm_pool_types
pool for for elements that are retained and released
Definition cp_fm_pool_types.F:14
cp_fm_struct
represent the structure of a full matrix
Definition cp_fm_struct.F:14
cp_fm_struct::cp_fm_struct_create
subroutine, public cp_fm_struct_create(fmstruct, para_env, context, nrow_global, ncol_global, nrow_block, ncol_block, descriptor, first_p_pos, local_leading_dimension, template_fmstruct, square_blocks, force_block)
allocates and initializes a full matrix structure
Definition cp_fm_struct.F:132
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition cp_fm_struct.F:351
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
cp_fm_types::cp_fm_get_info
subroutine, public cp_fm_get_info(matrix, name, nrow_global, ncol_global, nrow_block, ncol_block, nrow_local, ncol_local, row_indices, col_indices, local_data, context, nrow_locals, ncol_locals, matrix_struct, para_env)
returns all kind of information about the full matrix
Definition cp_fm_types.F:1087
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp, nrow, ncol, set_zero)
creates a new full matrix with the given structure
Definition cp_fm_types.F:169
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_logger_get_default_io_unit
integer function, public cp_logger_get_default_io_unit(logger)
returns the unit nr for the ionode (-1 on all other processors) skips as well checks if the procs cal...
Definition cp_log_handling.F:515
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
distribution_1d_types
stores a lists of integer that are local to a processor. The idea is that these integers represent ob...
Definition distribution_1d_types.F:24
distribution_2d_types
stores a mapping of 2D info (e.g. matrix) on a 2D processor distribution (i.e. blacs grid) where cpus...
Definition distribution_2d_types.F:15
external_potential_types
Definition of the atomic potential types.
Definition external_potential_types.F:14
hfx_admm_utils
Utilities for hfx and admm methods.
Definition hfx_admm_utils.F:17
hfx_admm_utils::hfx_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:2487
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:1142
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:1469
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:964
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:14
hfx_energy_potential::integrate_four_center
subroutine, public integrate_four_center(qs_env, x_data, ks_matrix, ehfx, rho_ao, hfx_section, para_env, geometry_did_change, irep, distribute_fock_matrix, ispin, nspins)
computes four center integrals for a full basis set and updates the Kohn-Sham-Matrix and energy....
Definition hfx_energy_potential.F:137
hfx_pw_methods
Test routines for HFX caclulations using PW.
Definition hfx_pw_methods.F:18
hfx_pw_methods::pw_hfx
subroutine, public pw_hfx(qs_env, ehfx, hfx_section, poisson_env, auxbas_pw_pool, irep)
computes the Hartree-Fock energy brute force in a pw basis
Definition hfx_pw_methods.F:84
hfx_ri_kp
RI-methods for HFX and K-points. \auhtor Augustin Bussy (01.2023)
Definition hfx_ri_kp.F:13
hfx_ri_kp::hfx_ri_update_forces_kp
subroutine, public hfx_ri_update_forces_kp(qs_env, ri_data, nspins, hf_fraction, rho_ao, use_virial)
Update the K-points RI-HFX forces.
Definition hfx_ri_kp.F:861
hfx_ri_kp::hfx_ri_update_ks_kp
subroutine, public hfx_ri_update_ks_kp(qs_env, ri_data, ks_matrix, ehfx, rho_ao, geometry_did_change, nspins, hf_fraction)
Update the KS matrices for each real-space image.
Definition hfx_ri_kp.F:455
hfx_ri
RI-methods for HFX.
Definition hfx_ri.F:12
hfx_ri::hfx_ri_update_ks
subroutine, public hfx_ri_update_ks(qs_env, ri_data, ks_matrix, ehfx, mos, rho_ao, geometry_did_change, nspins, hf_fraction)
...
Definition hfx_ri.F:1041
hfx_ri::hfx_ri_update_forces
subroutine, public hfx_ri_update_forces(qs_env, ri_data, nspins, hf_fraction, rho_ao, rho_ao_resp, mos, use_virial, resp_only, rescale_factor)
the general routine that calls the relevant force code
Definition hfx_ri.F:3044
hfx_types
Types and set/get functions for HFX.
Definition hfx_types.F:15
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::do_admm_aux_exch_func_opt_libxc
integer, parameter, public do_admm_aux_exch_func_opt_libxc
Definition input_constants.F:873
input_constants::do_admm_purify_none
integer, parameter, public do_admm_purify_none
Definition input_constants.F:858
input_constants::xc_funct_no_shortcut
integer, parameter, public xc_funct_no_shortcut
Definition input_constants.F:553
input_constants::do_admm_aux_exch_func_sx_libxc
integer, parameter, public do_admm_aux_exch_func_sx_libxc
Definition input_constants.F:873
input_constants::do_admm_aux_exch_func_bee
integer, parameter, public do_admm_aux_exch_func_bee
Definition input_constants.F:873
input_constants::do_potential_mix_cl
integer, parameter, public do_potential_mix_cl
Definition input_constants.F:811
input_constants::do_admm_basis_projection
integer, parameter, public do_admm_basis_projection
Definition input_constants.F:867
input_constants::do_admm_aux_exch_func_default_libxc
integer, parameter, public do_admm_aux_exch_func_default_libxc
Definition input_constants.F:873
input_constants::do_admm_aux_exch_func_opt
integer, parameter, public do_admm_aux_exch_func_opt
Definition input_constants.F:873
input_constants::do_admm_aux_exch_func_none
integer, parameter, public do_admm_aux_exch_func_none
Definition input_constants.F:873
input_constants::do_admm_aux_exch_func_bee_libxc
integer, parameter, public do_admm_aux_exch_func_bee_libxc
Definition input_constants.F:873
input_constants::do_admm_aux_exch_func_pbex_libxc
integer, parameter, public do_admm_aux_exch_func_pbex_libxc
Definition input_constants.F:873
input_constants::do_admm_aux_exch_func_default
integer, parameter, public do_admm_aux_exch_func_default
Definition input_constants.F:873
input_constants::do_potential_truncated
integer, parameter, public do_potential_truncated
Definition input_constants.F:811
input_constants::do_admm_charge_constrained_projection
integer, parameter, public do_admm_charge_constrained_projection
Definition input_constants.F:867
input_constants::do_potential_id
integer, parameter, public do_potential_id
Definition input_constants.F:811
input_constants::do_potential_coulomb
integer, parameter, public do_potential_coulomb
Definition input_constants.F:811
input_constants::do_potential_short
integer, parameter, public do_potential_short
Definition input_constants.F:811
input_constants::do_potential_mix_cl_trunc
integer, parameter, public do_potential_mix_cl_trunc
Definition input_constants.F:811
input_constants::xc_none
integer, parameter, public xc_none
Definition input_constants.F:553
input_constants::do_potential_long
integer, parameter, public do_potential_long
Definition input_constants.F:811
input_constants::do_admm_aux_exch_func_pbex
integer, parameter, public do_admm_aux_exch_func_pbex
Definition input_constants.F:873
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_vals_val_set
subroutine, public section_vals_val_set(section_vals, keyword_name, i_rep_section, i_rep_val, val, l_val, i_val, r_val, c_val, l_vals_ptr, i_vals_ptr, r_vals_ptr, c_vals_ptr)
sets the requested value
Definition input_section_types.F:1223
input_section_types::section_vals_get_subs_vals2
type(section_vals_type) function, pointer, public section_vals_get_subs_vals2(section_vals, i_section, i_rep_section)
returns the values of the n-th non default subsection (null if no such section exists (not so many no...
Definition input_section_types.F:786
input_section_types::section_vals_remove_values
subroutine, public section_vals_remove_values(section_vals)
removes the values of a repetition of the section
Definition input_section_types.F:896
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:731
input_section_types::section_vals_get
subroutine, public section_vals_get(section_vals, ref_count, n_repetition, n_subs_vals_rep, section, explicit)
returns various attributes about the section_vals
Definition input_section_types.F:704
input_section_types::section_vals_duplicate
subroutine, public section_vals_duplicate(section_vals_in, section_vals_out, i_rep_start, i_rep_end)
creates a deep copy from section_vals_in to section_vals_out
Definition input_section_types.F:1758
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1047
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kpoint_methods
Routines needed for kpoint calculation.
Definition kpoint_methods.F:15
kpoint_methods::kpoint_initialize_mos
subroutine, public kpoint_initialize_mos(kpoint, mos, added_mos, for_aux_fit)
Initialize a set of MOs and density matrix for each kpoint (kpoint group)
Definition kpoint_methods.F:486
kpoint_transitional
Datatype to translate between k-points (2d) and gamma-point (1d) code.
Definition kpoint_transitional.F:19
kpoint_transitional::kpoint_transitional_release
subroutine, public kpoint_transitional_release(this)
Release the matrix set, using the right pointer.
Definition kpoint_transitional.F:119
kpoint_transitional::set_2d_pointer
subroutine, public set_2d_pointer(this, ptr_2d)
Assigns a 2D pointer.
Definition kpoint_transitional.F:100
kpoint_types
Types and basic routines needed for a kpoint calculation.
Definition kpoint_types.F:15
kpoint_types::get_kpoint_info
subroutine, public get_kpoint_info(kpoint, kp_scheme, nkp_grid, kp_shift, symmetry, verbose, full_grid, use_real_wfn, eps_geo, parallel_group_size, kp_range, nkp, xkp, wkp, para_env, blacs_env_all, para_env_kp, para_env_inter_kp, blacs_env, kp_env, kp_aux_env, mpools, iogrp, nkp_groups, kp_dist, cell_to_index, index_to_cell, sab_nl, sab_nl_nosym)
Retrieve information from a kpoint environment.
Definition kpoint_types.F:365
libint_2c_3c
2- and 3-center electron repulsion integral routines based on libint2 Currently available operators: ...
Definition libint_2c_3c.F:14
libint_2c_3c::cutoff_screen_factor
real(kind=dp), parameter, public cutoff_screen_factor
Definition libint_2c_3c.F:49
mathlib
Collection of simple mathematical functions and subroutines.
Definition mathlib.F:15
mathlib::erfc_cutoff
subroutine, public erfc_cutoff(eps, omg, r_cutoff)
compute a truncation radius for the shortrange operator
Definition mathlib.F:1693
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
molecule_types
Define the data structure for the molecule information.
Definition molecule_types.F:16
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
paw_proj_set_types
Definition paw_proj_set_types.F:13
paw_proj_set_types::get_paw_proj_set
subroutine, public get_paw_proj_set(paw_proj_set, csprj, chprj, first_prj, first_prjs, last_prj, local_oce_sphi_h, local_oce_sphi_s, maxl, ncgauprj, nsgauprj, nsatbas, nsotot, nprj, o2nindex, n2oindex, rcprj, rzetprj, zisomin, zetprj)
Get informations about a paw projectors set.
Definition paw_proj_set_types.F:744
pw_env_types
container for various plainwaves related things
Definition pw_env_types.F:14
pw_env_types::pw_env_get
subroutine, public pw_env_get(pw_env, pw_pools, cube_info, gridlevel_info, auxbas_pw_pool, auxbas_grid, auxbas_rs_desc, auxbas_rs_grid, rs_descs, rs_grids, xc_pw_pool, vdw_pw_pool, poisson_env, interp_section)
returns the various attributes of the pw env
Definition pw_env_types.F:113
pw_poisson_types
functions related to the poisson solver on regular grids
Definition pw_poisson_types.F:22
pw_pool_types
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition pw_pool_types.F:24
pw_types
Definition pw_types.F:24
qs_energy_types
Definition qs_energy_types.F:14
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:526
qs_environment_types::set_qs_env
subroutine, public set_qs_env(qs_env, super_cell, mos, qmmm, qmmm_periodic, ewald_env, ewald_pw, mpools, rho_external, external_vxc, mask, scf_control, rel_control, qs_charges, ks_env, ks_qmmm_env, wf_history, scf_env, active_space, input, oce, rho_atom_set, rho0_atom_set, rho0_mpole, run_rtp, rtp, rhoz_set, rhoz_tot, ecoul_1c, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, efield, rhoz_cneo_set, linres_control, xas_env, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, ls_scf_env, do_transport, transport_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, harris_env, gcp_env, mp2_env, bs_env, kg_env, force, kpoints, wanniercentres, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Set the QUICKSTEP environment.
Definition qs_environment_types.F:1098
qs_interactions
Calculate the interaction radii for the operator matrix calculation.
Definition qs_interactions.F:17
qs_interactions::init_interaction_radii
subroutine, public init_interaction_radii(qs_control, qs_kind_set)
Initialize all the atomic kind radii for a given threshold value.
Definition qs_interactions.F:76
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_kind_types::get_qs_kind
subroutine, public get_qs_kind(qs_kind, basis_set, basis_type, ncgf, nsgf, all_potential, tnadd_potential, gth_potential, sgp_potential, upf_potential, cneo_potential, se_parameter, dftb_parameter, xtb_parameter, dftb3_param, zatom, zeff, elec_conf, mao, lmax_dftb, alpha_core_charge, ccore_charge, core_charge, core_charge_radius, paw_proj_set, paw_atom, hard_radius, hard0_radius, max_rad_local, covalent_radius, vdw_radius, gpw_type_forced, harmonics, max_iso_not0, max_s_harm, grid_atom, ngrid_ang, ngrid_rad, lmax_rho0, dft_plus_u_atom, l_of_dft_plus_u, n_of_dft_plus_u, u_minus_j, u_of_dft_plus_u, j_of_dft_plus_u, alpha_of_dft_plus_u, beta_of_dft_plus_u, j0_of_dft_plus_u, occupation_of_dft_plus_u, dispersion, bs_occupation, magnetization, no_optimize, addel, laddel, naddel, orbitals, max_scf, eps_scf, smear, u_ramping, u_minus_j_target, eps_u_ramping, init_u_ramping_each_scf, reltmat, ghost, 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:468
qs_kind_types::get_qs_kind_set
subroutine, public get_qs_kind_set(qs_kind_set, all_potential_present, tnadd_potential_present, gth_potential_present, sgp_potential_present, paw_atom_present, dft_plus_u_atom_present, maxcgf, maxsgf, maxco, maxco_proj, maxgtops, maxlgto, maxlprj, maxnset, maxsgf_set, ncgf, npgf, nset, nsgf, nshell, maxpol, maxlppl, maxlppnl, maxppnl, nelectron, maxder, max_ngrid_rad, max_sph_harm, maxg_iso_not0, lmax_rho0, basis_rcut, basis_type, total_zeff_corr, npgf_seg, cneo_potential_present, nkind_q, natom_q)
Get attributes of an atomic kind set.
Definition qs_kind_types.F:913
qs_kind_types::init_gapw_nlcc
subroutine, public init_gapw_nlcc(qs_kind_set)
...
Definition qs_kind_types.F:1488
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:1390
qs_ks_types
Definition qs_ks_types.F:15
qs_local_rho_types
Definition qs_local_rho_types.F:8
qs_local_rho_types::local_rho_set_create
subroutine, public local_rho_set_create(local_rho_set)
...
Definition qs_local_rho_types.F:206
qs_matrix_pools
wrapper for the pools of matrixes
Definition qs_matrix_pools.F:14
qs_matrix_pools::mpools_get
subroutine, public mpools_get(mpools, ao_mo_fm_pools, ao_ao_fm_pools, mo_mo_fm_pools, ao_mosub_fm_pools, mosub_mosub_fm_pools, maxao_maxmo_fm_pool, maxao_maxao_fm_pool, maxmo_maxmo_fm_pool)
returns various attributes of the mpools (notably the pools contained in it)
Definition qs_matrix_pools.F:139
qs_mo_types
Definition and initialisation of the mo data type.
Definition qs_mo_types.F:22
qs_mo_types::allocate_mo_set
subroutine, public allocate_mo_set(mo_set, nao, nmo, nelectron, n_el_f, maxocc, flexible_electron_count)
Allocates a mo set and partially initializes it (nao,nmo,nelectron, and flexible_electron_count are v...
Definition qs_mo_types.F:207
qs_mo_types::get_mo_set
subroutine, public get_mo_set(mo_set, maxocc, homo, lfomo, nao, nelectron, n_el_f, nmo, eigenvalues, occupation_numbers, mo_coeff, mo_coeff_b, uniform_occupation, kts, mu, flexible_electron_count)
Get the components of a MO set data structure.
Definition qs_mo_types.F:399
qs_mo_types::init_mo_set
subroutine, public init_mo_set(mo_set, fm_pool, fm_ref, fm_struct, name)
initializes an allocated mo_set. eigenvalues, mo_coeff, occupation_numbers are valid only after this ...
Definition qs_mo_types.F:246
qs_neighbor_list_types
Define the neighbor list data types and the corresponding functionality.
Definition qs_neighbor_list_types.F:17
qs_neighbor_list_types::release_neighbor_list_sets
subroutine, public release_neighbor_list_sets(nlists)
releases an array of neighbor_list_sets
Definition qs_neighbor_list_types.F:1095
qs_neighbor_lists
Generate the atomic neighbor lists.
Definition qs_neighbor_lists.F:19
qs_neighbor_lists::atom2d_cleanup
subroutine, public atom2d_cleanup(atom2d)
free the internals of atom2d
Definition qs_neighbor_lists.F:132
qs_neighbor_lists::pair_radius_setup
subroutine, public pair_radius_setup(present_a, present_b, radius_a, radius_b, pair_radius, prmin)
...
Definition qs_neighbor_lists.F:1665
qs_neighbor_lists::build_neighbor_lists
subroutine, public build_neighbor_lists(ab_list, particle_set, atom, cell, pair_radius, subcells, mic, symmetric, molecular, subset_of_mol, current_subset, operator_type, nlname, atomb_to_keep)
Build simple pair neighbor lists.
Definition qs_neighbor_lists.F:1067
qs_neighbor_lists::write_neighbor_lists
subroutine, public write_neighbor_lists(ab, particle_set, cell, para_env, neighbor_list_section, nl_type, middle_name, nlname)
Write a set of neighbor lists to the output unit.
Definition qs_neighbor_lists.F:1816
qs_neighbor_lists::atom2d_build
subroutine, public atom2d_build(atom2d, distribution_1d, distribution_2d, atomic_kind_set, molecule_set, molecule_only, particle_set)
Build some distribution structure of atoms, refactored from build_qs_neighbor_lists.
Definition qs_neighbor_lists.F:174
qs_oce_methods
Routines for the construction of the coefficients for the expansion of the atomic densities rho1_hard...
Definition qs_oce_methods.F:16
qs_oce_methods::build_oce_matrices
subroutine, public build_oce_matrices(intac, calculate_forces, nder, qs_kind_set, particle_set, sap_oce, eps_fit)
Set up the sparse matrix for the coefficients of one center expansions This routine uses the same log...
Definition qs_oce_methods.F:506
qs_oce_types
Definition qs_oce_types.F:8
qs_oce_types::allocate_oce_set
subroutine, public allocate_oce_set(oce_set, nkind)
Allocate and initialize the matrix set of oce coefficients.
Definition qs_oce_types.F:60
qs_oce_types::create_oce_set
subroutine, public create_oce_set(oce_set)
...
Definition qs_oce_types.F:79
qs_overlap
Calculation of overlap matrix, its derivatives and forces.
Definition qs_overlap.F:19
qs_overlap::build_overlap_matrix
subroutine, public build_overlap_matrix(ks_env, matrix_s, matrixkp_s, matrix_name, nderivative, basis_type_a, basis_type_b, sab_nl, calculate_forces, matrix_p, matrixkp_p)
Calculation of the overlap matrix over Cartesian Gaussian functions.
Definition qs_overlap.F:120
qs_rho_atom_methods
Definition qs_rho_atom_methods.F:7
qs_rho_atom_methods::init_rho_atom
subroutine, public init_rho_atom(rho_atom_set, atomic_kind_set, qs_kind_set, dft_control, para_env)
...
Definition qs_rho_atom_methods.F:754
qs_rho_methods
methods of the rho structure (defined in qs_rho_types)
Definition qs_rho_methods.F:15
qs_rho_methods::qs_rho_rebuild
subroutine, public qs_rho_rebuild(rho, qs_env, rebuild_ao, rebuild_grids, admm, pw_env_external)
rebuilds rho (if necessary allocating and initializing it)
Definition qs_rho_methods.F:99
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)
...
Definition task_list_methods.F:118
task_list_types
types for task lists
Definition task_list_types.F:14
task_list_types::deallocate_task_list
subroutine, public deallocate_task_list(task_list)
deallocates the components and the object itself
Definition task_list_types.F:145
task_list_types::allocate_task_list
subroutine, public allocate_task_list(task_list)
allocates and initialised the components of the task_list_type
Definition task_list_types.F:97
virial_types
Definition virial_types.F:13
xc_adiabatic_utils
Definition xc_adiabatic_utils.F:16
xc_adiabatic_utils::rescale_xc_potential
subroutine, public rescale_xc_potential(qs_env, ks_matrix, rho, energy, v_rspace_new, v_tau_rspace, hf_energy, just_energy, calculate_forces, use_virial)
Definition xc_adiabatic_utils.F:70
admm_types::admm_gapw_r3d_rs_type
A subtype of the admm_env that contains the extra data needed for an ADMM GAPW calculation.
Definition admm_types.F:85
admm_types::admm_type
stores some data used in wavefunction fitting
Definition admm_types.F:120
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
basis_set_types::gto_basis_set_type
Definition basis_set_types.F:72
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F: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:358
cp_control_types::dft_control_type
Definition cp_control_types.F:624
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:70
cp_fm_struct::cp_fm_struct_type
keeps the information about the structure of a full matrix
Definition cp_fm_struct.F:82
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F: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:510
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:150
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:721
molecule_types::molecule_type
Definition molecule_types.F:159
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:220
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:177
qs_ks_types::qs_ks_env_type
calculation environment to calculate the ks matrix, holds all the needed vars. assumes that the core ...
Definition qs_ks_types.F:137
qs_mo_types::mo_set_type
Definition qs_mo_types.F:47
qs_neighbor_list_types::neighbor_list_set_p_type
Definition qs_neighbor_list_types.F:67
qs_neighbor_lists::local_atoms_type
Definition qs_neighbor_lists.F:105
qs_rho_types::qs_rho_type
keeps the density in various representations, keeping track of which ones are valid.
Definition qs_rho_types.F:62
rt_propagation_types::rt_prop_type
Definition rt_propagation_types.F:76
virial_types::virial_type
Definition virial_types.F:26