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hfx_admm_utils.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Utilities for hfx and admm methods
10!>
11!>
12!> \par History
13!> refactoring 03-2011 [MI]
14!> Made GAPW compatible 12.2019 (A. Bussy)
15!> \author MI
16! **************************************************************************************************
17MODULE hfx_admm_utils
18 USE admm_dm_types, ONLY: admm_dm_create
19 USE admm_methods, ONLY: kpoint_calc_admm_matrices,&
20 scale_dm
21 USE admm_types, ONLY: admm_env_create,&
22 admm_gapw_r3d_rs_type,&
23 admm_type,&
24 get_admm_env,&
25 set_admm_env
26 USE atomic_kind_types, ONLY: atomic_kind_type
27 USE basis_set_container_types, ONLY: add_basis_set_to_container
28 USE basis_set_types, ONLY: copy_gto_basis_set,&
29 get_gto_basis_set,&
30 gto_basis_set_type
31 USE cell_types, ONLY: cell_type,&
32 plane_distance
33 USE cp_blacs_env, ONLY: cp_blacs_env_type
34 USE cp_control_types, ONLY: admm_control_type,&
35 dft_control_type
36 USE cp_dbcsr_api, ONLY: dbcsr_add,&
37 dbcsr_copy,&
38 dbcsr_create,&
39 dbcsr_init_p,&
40 dbcsr_p_type,&
41 dbcsr_set,&
42 dbcsr_type,&
43 dbcsr_type_no_symmetry
44 USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
45 USE cp_dbcsr_operations, ONLY: cp_dbcsr_m_by_n_from_row_template,&
46 dbcsr_allocate_matrix_set
47 USE cp_fm_pool_types, ONLY: cp_fm_pool_p_type
48 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
49 cp_fm_struct_release,&
50 cp_fm_struct_type
51 USE cp_fm_types, ONLY: cp_fm_create,&
52 cp_fm_get_info,&
53 cp_fm_type
54 USE cp_log_handling, ONLY: cp_get_default_logger,&
55 cp_logger_get_default_io_unit,&
56 cp_logger_type,&
57 cp_to_string
58 USE distribution_1d_types, ONLY: distribution_1d_type
59 USE distribution_2d_types, ONLY: distribution_2d_type
60 USE external_potential_types, ONLY: copy_potential
61 USE hfx_derivatives, ONLY: derivatives_four_center
62 USE hfx_energy_potential, ONLY: integrate_four_center
63 USE hfx_pw_methods, ONLY: pw_hfx
64 USE hfx_ri, ONLY: hfx_ri_update_forces,&
65 hfx_ri_update_ks
66 USE hfx_ri_kp, ONLY: hfx_ri_update_forces_kp,&
67 hfx_ri_update_ks_kp
68 USE hfx_types, ONLY: hfx_type
69 USE input_constants, ONLY: &
70 do_admm_aux_exch_func_bee, do_admm_aux_exch_func_bee_libxc, do_admm_aux_exch_func_default, &
71 do_admm_aux_exch_func_default_libxc, do_admm_aux_exch_func_none, &
72 do_admm_aux_exch_func_opt, do_admm_aux_exch_func_opt_libxc, do_admm_aux_exch_func_pbex, &
73 do_admm_aux_exch_func_pbex_libxc, do_admm_aux_exch_func_sx_libxc, &
74 do_admm_basis_projection, do_admm_charge_constrained_projection, do_admm_purify_none, &
75 do_potential_coulomb, do_potential_id, do_potential_long, do_potential_mix_cl, &
76 do_potential_mix_cl_trunc, do_potential_short, do_potential_truncated, &
77 xc_funct_no_shortcut, xc_none
78 USE input_section_types, ONLY: section_vals_duplicate,&
79 section_vals_get,&
80 section_vals_get_subs_vals,&
81 section_vals_get_subs_vals2,&
82 section_vals_remove_values,&
83 section_vals_type,&
84 section_vals_val_get,&
85 section_vals_val_set
86 USE kinds, ONLY: dp
87 USE kpoint_methods, ONLY: kpoint_initialize_mos
88 USE kpoint_transitional, ONLY: kpoint_transitional_release,&
89 set_2d_pointer
90 USE kpoint_types, ONLY: get_kpoint_info,&
91 kpoint_type
92 USE libint_2c_3c, ONLY: cutoff_screen_factor
93 USE mathlib, ONLY: erfc_cutoff
94 USE message_passing, ONLY: mp_para_env_type
95 USE molecule_types, ONLY: molecule_type
96 USE particle_types, ONLY: particle_type
97 USE paw_proj_set_types, ONLY: get_paw_proj_set,&
98 paw_proj_set_type
99 USE pw_env_types, ONLY: pw_env_get,&
100 pw_env_type
101 USE pw_poisson_types, ONLY: pw_poisson_type
102 USE pw_pool_types, ONLY: pw_pool_type
103 USE pw_types, ONLY: pw_r3d_rs_type
104 USE qs_energy_types, ONLY: qs_energy_type
105 USE qs_environment_types, ONLY: get_qs_env,&
106 qs_environment_type,&
107 set_qs_env
108 USE qs_interactions, ONLY: init_interaction_radii
109 USE qs_kind_types, ONLY: get_qs_kind,&
110 get_qs_kind_set,&
111 init_gapw_basis_set,&
112 init_gapw_nlcc,&
113 qs_kind_type
114 USE qs_ks_types, ONLY: qs_ks_env_type
115 USE qs_local_rho_types, ONLY: local_rho_set_create
116 USE qs_matrix_pools, ONLY: mpools_get
117 USE qs_mo_types, ONLY: allocate_mo_set,&
118 get_mo_set,&
119 init_mo_set,&
120 mo_set_type
121 USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type,&
122 release_neighbor_list_sets
123 USE qs_neighbor_lists, ONLY: atom2d_build,&
124 atom2d_cleanup,&
125 build_neighbor_lists,&
126 local_atoms_type,&
127 pair_radius_setup,&
128 write_neighbor_lists
129 USE qs_oce_methods, ONLY: build_oce_matrices
130 USE qs_oce_types, ONLY: allocate_oce_set,&
131 create_oce_set
132 USE qs_overlap, ONLY: build_overlap_matrix
133 USE qs_rho_atom_methods, ONLY: init_rho_atom
134 USE qs_rho_methods, ONLY: qs_rho_rebuild
135 USE qs_rho_types, ONLY: qs_rho_create,&
136 qs_rho_get,&
137 qs_rho_type
138 USE rt_propagation_types, ONLY: rt_prop_type
139 USE task_list_methods, ONLY: generate_qs_task_list
140 USE task_list_types, ONLY: allocate_task_list,&
141 deallocate_task_list
142 USE virial_types, ONLY: virial_type
143 USE xc_adiabatic_utils, ONLY: rescale_xc_potential
144#include "./base/base_uses.f90"
145
146 IMPLICIT NONE
147
148 PRIVATE
149
150 ! *** Public subroutines ***
151 PUBLIC :: hfx_ks_matrix, hfx_admm_init, aux_admm_init, create_admm_xc_section, &
152 tddft_hfx_matrix, hfx_ks_matrix_kp
153
154 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'hfx_admm_utils'
155
156CONTAINS
157
158! **************************************************************************************************
159!> \brief ...
160!> \param qs_env ...
161!> \param calculate_forces ...
162!> \param ext_xc_section ...
163! **************************************************************************************************
164 SUBROUTINE hfx_admm_init(qs_env, calculate_forces, ext_xc_section)
165
166 TYPE(qs_environment_type), POINTER :: qs_env
167 LOGICAL, INTENT(IN), OPTIONAL :: calculate_forces
168 TYPE(section_vals_type), OPTIONAL, POINTER :: ext_xc_section
169
170 CHARACTER(LEN=*), PARAMETER :: routinen = 'hfx_admm_init'
171
172 INTEGER :: handle, ispin, n_rep_hf, nao_aux_fit, &
173 natoms, nelectron, nmo
174 LOGICAL :: calc_forces, do_kpoints, &
175 s_mstruct_changed, use_virial
176 REAL(dp) :: maxocc
177 TYPE(admm_type), POINTER :: admm_env
178 TYPE(cp_blacs_env_type), POINTER :: blacs_env
179 TYPE(cp_fm_struct_type), POINTER :: aux_fit_fm_struct
180 TYPE(cp_fm_type), POINTER :: mo_coeff_aux_fit
181 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s_aux_fit_kp
182 TYPE(dbcsr_type), POINTER :: mo_coeff_b
183 TYPE(dft_control_type), POINTER :: dft_control
184 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos, mos_aux_fit
185 TYPE(mp_para_env_type), POINTER :: para_env
186 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
187 TYPE(qs_ks_env_type), POINTER :: ks_env
188 TYPE(section_vals_type), POINTER :: hfx_sections, input, xc_section
189 TYPE(virial_type), POINTER :: virial
190
191 CALL timeset(routinen, handle)
192
193 NULLIFY (admm_env, hfx_sections, mos, mos_aux_fit, para_env, virial, &
194 mo_coeff_aux_fit, xc_section, ks_env, dft_control, input, &
195 qs_kind_set, mo_coeff_b, aux_fit_fm_struct, blacs_env)
196
197 CALL get_qs_env(qs_env, &
198 mos=mos, &
199 admm_env=admm_env, &
200 para_env=para_env, &
201 blacs_env=blacs_env, &
202 s_mstruct_changed=s_mstruct_changed, &
203 ks_env=ks_env, &
204 dft_control=dft_control, &
205 input=input, &
206 virial=virial, &
207 do_kpoints=do_kpoints)
208
209 calc_forces = .false.
210 IF (PRESENT(calculate_forces)) calc_forces = .true.
211
212 hfx_sections => section_vals_get_subs_vals(input, "DFT%XC%HF")
213 IF (PRESENT(ext_xc_section)) hfx_sections => section_vals_get_subs_vals(ext_xc_section, "HF")
214
215 CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf)
216 IF (n_rep_hf > 1) THEN
217 cpabort("ADMM can handle only one HF section.")
218 END IF
219
220 IF (.NOT. ASSOCIATED(admm_env)) THEN
221 ! setup admm environment
222 CALL get_qs_env(qs_env, input=input, natom=natoms, qs_kind_set=qs_kind_set)
223 CALL get_qs_kind_set(qs_kind_set, nsgf=nao_aux_fit, basis_type="AUX_FIT")
224 CALL admm_env_create(admm_env, dft_control%admm_control, mos, para_env, natoms, nao_aux_fit)
225 CALL set_qs_env(qs_env, admm_env=admm_env)
226 xc_section => section_vals_get_subs_vals(input, "DFT%XC")
227 IF (PRESENT(ext_xc_section)) xc_section => ext_xc_section
228 CALL create_admm_xc_section(x_data=qs_env%x_data, xc_section=xc_section, &
229 admm_env=admm_env)
230
231 ! Initialize the GAPW data types
232 IF (dft_control%qs_control%gapw .OR. dft_control%qs_control%gapw_xc) THEN
233 CALL init_admm_gapw(qs_env)
234 END IF
235
236 ! ADMM neighbor lists and overlap matrices
237 CALL admm_init_hamiltonians(admm_env, qs_env, "AUX_FIT")
238
239 !The aux_fit task list and densities
240 ALLOCATE (admm_env%rho_aux_fit)
241 CALL qs_rho_create(admm_env%rho_aux_fit)
242 ALLOCATE (admm_env%rho_aux_fit_buffer)
243 CALL qs_rho_create(admm_env%rho_aux_fit_buffer)
244 CALL admm_update_s_mstruct(admm_env, qs_env, "AUX_FIT")
245 IF (admm_env%do_gapw) CALL update_admm_gapw(qs_env)
246
247 !The ADMM KS matrices
248 CALL admm_alloc_ks_matrices(admm_env, qs_env)
249
250 !The aux_fit MOs and derivatives
251 ALLOCATE (mos_aux_fit(dft_control%nspins))
252 DO ispin = 1, dft_control%nspins
253 CALL get_mo_set(mo_set=mos(ispin), nmo=nmo, nelectron=nelectron, maxocc=maxocc)
254 CALL allocate_mo_set(mo_set=mos_aux_fit(ispin), &
255 nao=nao_aux_fit, &
256 nmo=nmo, &
257 nelectron=nelectron, &
258 n_el_f=real(nelectron, dp), &
259 maxocc=maxocc, &
260 flexible_electron_count=dft_control%relax_multiplicity)
261 END DO
262 admm_env%mos_aux_fit => mos_aux_fit
263
264 DO ispin = 1, dft_control%nspins
265 CALL get_mo_set(mo_set=mos(ispin), nmo=nmo)
266 CALL cp_fm_struct_create(aux_fit_fm_struct, context=blacs_env, para_env=para_env, &
267 nrow_global=nao_aux_fit, ncol_global=nmo)
268 CALL get_mo_set(mos_aux_fit(ispin), mo_coeff=mo_coeff_aux_fit, mo_coeff_b=mo_coeff_b)
269 IF (.NOT. ASSOCIATED(mo_coeff_aux_fit)) THEN
270 CALL init_mo_set(mos_aux_fit(ispin), fm_struct=aux_fit_fm_struct, &
271 name="qs_env%mo_aux_fit"//trim(adjustl(cp_to_string(ispin))))
272 END IF
273 CALL cp_fm_struct_release(aux_fit_fm_struct)
274
275 IF (.NOT. ASSOCIATED(mo_coeff_b)) THEN
276 CALL cp_fm_get_info(mos_aux_fit(ispin)%mo_coeff, ncol_global=nmo)
277 CALL dbcsr_init_p(mos_aux_fit(ispin)%mo_coeff_b)
278 CALL get_admm_env(admm_env, matrix_s_aux_fit_kp=matrix_s_aux_fit_kp)
279 CALL cp_dbcsr_m_by_n_from_row_template(mos_aux_fit(ispin)%mo_coeff_b, &
280 template=matrix_s_aux_fit_kp(1, 1)%matrix, &
281 n=nmo, sym=dbcsr_type_no_symmetry)
282 END IF
283 END DO
284
285 IF (qs_env%requires_mo_derivs) THEN
286 ALLOCATE (admm_env%mo_derivs_aux_fit(dft_control%nspins))
287 DO ispin = 1, dft_control%nspins
288 CALL get_mo_set(admm_env%mos_aux_fit(ispin), mo_coeff=mo_coeff_aux_fit)
289 CALL cp_fm_create(admm_env%mo_derivs_aux_fit(ispin), mo_coeff_aux_fit%matrix_struct)
290 END DO
291 END IF
292
293 IF (do_kpoints) THEN
294 block
295 TYPE(kpoint_type), POINTER :: kpoints
296 TYPE(mo_set_type), DIMENSION(:, :), POINTER :: mos_aux_fit_kp
297 TYPE(cp_fm_pool_p_type), DIMENSION(:), POINTER :: ao_mo_fm_pools_aux_fit
298 TYPE(cp_fm_struct_type), POINTER :: ao_ao_fm_struct
299 INTEGER :: ic, ik, ikk, is
300 INTEGER, PARAMETER :: nwork1 = 4
301 LOGICAL :: use_real_wfn
302
303 NULLIFY (ao_mo_fm_pools_aux_fit, mos_aux_fit_kp)
304
305 CALL get_qs_env(qs_env=qs_env, kpoints=kpoints)
306 CALL get_kpoint_info(kpoints, use_real_wfn=use_real_wfn)
307
308 !Test combinations of input values. So far, only ADMM2 is availavle
309 IF (.NOT. admm_env%purification_method == do_admm_purify_none) THEN
310 cpabort("Only ADMM_PURIFICATION_METHOD NONE implemeted for ADMM K-points")
311 END IF
312 IF (.NOT. (dft_control%admm_control%method == do_admm_basis_projection &
313 .OR. dft_control%admm_control%method == do_admm_charge_constrained_projection)) THEN
314 cpabort("Only BASIS_PROJECTION and CHARGE_CONSTRAINED_PROJECTION implemented for KP")
315 END IF
316 IF (admm_env%do_admms .OR. admm_env%do_admmp .OR. admm_env%do_admmq) THEN
317 IF (use_real_wfn) cpabort("Only KP-HFX ADMM2 is implemented with REAL wavefunctions")
318 END IF
319
320 CALL kpoint_initialize_mos(kpoints, admm_env%mos_aux_fit, for_aux_fit=.true.)
321
322 CALL mpools_get(kpoints%mpools_aux_fit, ao_mo_fm_pools=ao_mo_fm_pools_aux_fit)
323 DO ik = 1, SIZE(kpoints%kp_aux_env)
324 mos_aux_fit_kp => kpoints%kp_aux_env(ik)%kpoint_env%mos
325 ikk = kpoints%kp_range(1) + ik - 1
326 DO ispin = 1, SIZE(mos_aux_fit_kp, 2)
327 DO ic = 1, SIZE(mos_aux_fit_kp, 1)
328 CALL get_mo_set(mos_aux_fit_kp(ic, ispin), mo_coeff=mo_coeff_aux_fit, mo_coeff_b=mo_coeff_b)
329
330 ! no sparse matrix representation of kpoint MO vectors
331 cpassert(.NOT. ASSOCIATED(mo_coeff_b))
332
333 IF (.NOT. ASSOCIATED(mo_coeff_aux_fit)) THEN
334 CALL init_mo_set(mos_aux_fit_kp(ic, ispin), &
335 fm_pool=ao_mo_fm_pools_aux_fit(ispin)%pool, &
336 name="kpoints_"//trim(adjustl(cp_to_string(ikk)))// &
337 "%mo_aux_fit"//trim(adjustl(cp_to_string(ispin))))
338 END IF
339 END DO
340 END DO
341 END DO
342
343 ALLOCATE (admm_env%scf_work_aux_fit(nwork1))
344
345 ! create an ao_ao parallel matrix structure
346 CALL cp_fm_struct_create(ao_ao_fm_struct, context=blacs_env, para_env=para_env, &
347 nrow_global=nao_aux_fit, &
348 ncol_global=nao_aux_fit)
349
350 DO is = 1, nwork1
351 CALL cp_fm_create(admm_env%scf_work_aux_fit(is), &
352 matrix_struct=ao_ao_fm_struct, &
353 name="SCF-WORK_MATRIX-AUX-"//trim(adjustl(cp_to_string(is))))
354 END DO
355 CALL cp_fm_struct_release(ao_ao_fm_struct)
356
357 ! Create and populate the internal ADMM overlap matrices at each KP
358 CALL kpoint_calc_admm_matrices(qs_env, calc_forces)
359
360 END block
361 END IF
362
363 ELSE IF (s_mstruct_changed) THEN
364 CALL admm_init_hamiltonians(admm_env, qs_env, "AUX_FIT")
365 CALL admm_update_s_mstruct(admm_env, qs_env, "AUX_FIT")
366 CALL admm_alloc_ks_matrices(admm_env, qs_env)
367 IF (admm_env%do_gapw) CALL update_admm_gapw(qs_env)
368 IF (do_kpoints) CALL kpoint_calc_admm_matrices(qs_env, calc_forces)
369 END IF
370
371 IF (admm_env%do_gapw .AND. dft_control%do_admm_dm) THEN
372 cpabort("GAPW ADMM not implemented for MCWEENY or NONE_DM purification.")
373 END IF
374
375 !ADMMS and ADMMP stress tensors only available for close-shell systesms, because virial cannot
376 !be scaled by gsi spin component wise
377 use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
378 IF (use_virial .AND. admm_env%do_admms .AND. dft_control%nspins == 2) THEN
379 cpabort("ADMMS stress tensor is only available for closed-shell systems")
380 END IF
381 IF (use_virial .AND. admm_env%do_admmp .AND. dft_control%nspins == 2) THEN
382 cpabort("ADMMP stress tensor is only available for closed-shell systems")
383 END IF
384
385 IF (dft_control%do_admm_dm .AND. .NOT. ASSOCIATED(admm_env%admm_dm)) THEN
386 CALL admm_dm_create(admm_env%admm_dm, dft_control%admm_control, nspins=dft_control%nspins, natoms=natoms)
387 END IF
388
389 CALL timestop(handle)
390
391 END SUBROUTINE hfx_admm_init
392
393! **************************************************************************************************
394!> \brief Minimal setup routine for admm_env
395!> No forces
396!> No k-points
397!> No DFT correction terms
398!> \param qs_env ...
399!> \param mos ...
400!> \param admm_env ...
401!> \param admm_control ...
402!> \param basis_type ...
403! **************************************************************************************************
404 SUBROUTINE aux_admm_init(qs_env, mos, admm_env, admm_control, basis_type)
405
406 TYPE(qs_environment_type), POINTER :: qs_env
407 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
408 TYPE(admm_type), POINTER :: admm_env
409 TYPE(admm_control_type), POINTER :: admm_control
410 CHARACTER(LEN=*) :: basis_type
411
412 CHARACTER(LEN=*), PARAMETER :: routinen = 'aux_admm_init'
413
414 INTEGER :: handle, ispin, nao_aux_fit, natoms, &
415 nelectron, nmo
416 LOGICAL :: do_kpoints
417 REAL(dp) :: maxocc
418 TYPE(cp_blacs_env_type), POINTER :: blacs_env
419 TYPE(cp_fm_struct_type), POINTER :: aux_fit_fm_struct
420 TYPE(cp_fm_type), POINTER :: mo_coeff_aux_fit
421 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s_aux_fit_kp
422 TYPE(dbcsr_type), POINTER :: mo_coeff_b
423 TYPE(dft_control_type), POINTER :: dft_control
424 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos_aux_fit
425 TYPE(mp_para_env_type), POINTER :: para_env
426 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
427 TYPE(qs_ks_env_type), POINTER :: ks_env
428
429 CALL timeset(routinen, handle)
430
431 cpassert(.NOT. ASSOCIATED(admm_env))
432
433 CALL get_qs_env(qs_env, &
434 para_env=para_env, &
435 blacs_env=blacs_env, &
436 ks_env=ks_env, &
437 dft_control=dft_control, &
438 do_kpoints=do_kpoints)
439
440 cpassert(.NOT. do_kpoints)
441 IF (dft_control%qs_control%gapw .OR. dft_control%qs_control%gapw_xc) THEN
442 cpabort("AUX ADMM not possible with GAPW")
443 END IF
444
445 ! setup admm environment
446 CALL get_qs_env(qs_env, natom=natoms, qs_kind_set=qs_kind_set)
447 CALL get_qs_kind_set(qs_kind_set, nsgf=nao_aux_fit, basis_type=basis_type)
448 !
449 CALL admm_env_create(admm_env, admm_control, mos, para_env, natoms, nao_aux_fit)
450 ! no XC correction used
451 NULLIFY (admm_env%xc_section_aux, admm_env%xc_section_primary)
452 ! ADMM neighbor lists and overlap matrices
453 CALL admm_init_hamiltonians(admm_env, qs_env, basis_type)
454 NULLIFY (admm_env%rho_aux_fit, admm_env%rho_aux_fit_buffer)
455 !The ADMM KS matrices
456 CALL admm_alloc_ks_matrices(admm_env, qs_env)
457 !The aux_fit MOs and derivatives
458 ALLOCATE (mos_aux_fit(dft_control%nspins))
459 DO ispin = 1, dft_control%nspins
460 CALL get_mo_set(mo_set=mos(ispin), nmo=nmo, nelectron=nelectron, maxocc=maxocc)
461 CALL allocate_mo_set(mo_set=mos_aux_fit(ispin), nao=nao_aux_fit, nmo=nmo, &
462 nelectron=nelectron, n_el_f=real(nelectron, dp), &
463 maxocc=maxocc, flexible_electron_count=0.0_dp)
464 END DO
465 admm_env%mos_aux_fit => mos_aux_fit
466
467 DO ispin = 1, dft_control%nspins
468 CALL get_mo_set(mo_set=mos(ispin), nmo=nmo)
469 CALL cp_fm_struct_create(aux_fit_fm_struct, context=blacs_env, para_env=para_env, &
470 nrow_global=nao_aux_fit, ncol_global=nmo)
471 CALL get_mo_set(mos_aux_fit(ispin), mo_coeff=mo_coeff_aux_fit, mo_coeff_b=mo_coeff_b)
472 IF (.NOT. ASSOCIATED(mo_coeff_aux_fit)) THEN
473 CALL init_mo_set(mos_aux_fit(ispin), fm_struct=aux_fit_fm_struct, &
474 name="mo_aux_fit"//trim(adjustl(cp_to_string(ispin))))
475 END IF
476 CALL cp_fm_struct_release(aux_fit_fm_struct)
477
478 IF (.NOT. ASSOCIATED(mo_coeff_b)) THEN
479 CALL cp_fm_get_info(mos_aux_fit(ispin)%mo_coeff, ncol_global=nmo)
480 CALL dbcsr_init_p(mos_aux_fit(ispin)%mo_coeff_b)
481 CALL get_admm_env(admm_env, matrix_s_aux_fit_kp=matrix_s_aux_fit_kp)
482 CALL cp_dbcsr_m_by_n_from_row_template(mos_aux_fit(ispin)%mo_coeff_b, &
483 template=matrix_s_aux_fit_kp(1, 1)%matrix, &
484 n=nmo, sym=dbcsr_type_no_symmetry)
485 END IF
486 END DO
487
488 CALL timestop(handle)
489
490 END SUBROUTINE aux_admm_init
491
492! **************************************************************************************************
493!> \brief Sets up the admm_gapw env
494!> \param qs_env ...
495! **************************************************************************************************
496 SUBROUTINE init_admm_gapw(qs_env)
497
498 TYPE(qs_environment_type), POINTER :: qs_env
499
500 INTEGER :: ikind, nkind
501 TYPE(admm_gapw_r3d_rs_type), POINTER :: admm_gapw_env
502 TYPE(admm_type), POINTER :: admm_env
503 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
504 TYPE(dft_control_type), POINTER :: dft_control
505 TYPE(gto_basis_set_type), POINTER :: aux_fit_basis, aux_fit_soft_basis, &
506 orb_basis, soft_basis
507 TYPE(mp_para_env_type), POINTER :: para_env
508 TYPE(qs_kind_type), DIMENSION(:), POINTER :: admm_kind_set, qs_kind_set
509 TYPE(section_vals_type), POINTER :: input
510
511 NULLIFY (admm_kind_set, aux_fit_basis, atomic_kind_set, aux_fit_soft_basis, &
512 dft_control, input, orb_basis, para_env, qs_kind_set, soft_basis)
513
514 CALL get_qs_env(qs_env, admm_env=admm_env, &
515 atomic_kind_set=atomic_kind_set, &
516 dft_control=dft_control, &
517 input=input, &
518 para_env=para_env, &
519 qs_kind_set=qs_kind_set)
520
521 admm_env%do_gapw = .true.
522 ALLOCATE (admm_env%admm_gapw_env)
523 admm_gapw_env => admm_env%admm_gapw_env
524 NULLIFY (admm_gapw_env%local_rho_set)
525 NULLIFY (admm_gapw_env%admm_kind_set)
526 NULLIFY (admm_gapw_env%task_list)
527
528 !Create a new kind set for the ADMM stuff (paw_proj soft AUX_FIT basis, etc)
529 nkind = SIZE(qs_kind_set)
530 ALLOCATE (admm_gapw_env%admm_kind_set(nkind))
531 admm_kind_set => admm_gapw_env%admm_kind_set
532
533 !In this new kind set, we want the AUX_FIT basis to be known as ORB, such that GAPW routines work
534 DO ikind = 1, nkind
535 !copying over simple data of interest from qs_kind_set
536 admm_kind_set(ikind)%name = qs_kind_set(ikind)%name
537 admm_kind_set(ikind)%element_symbol = qs_kind_set(ikind)%element_symbol
538 admm_kind_set(ikind)%natom = qs_kind_set(ikind)%natom
539 admm_kind_set(ikind)%hard_radius = qs_kind_set(ikind)%hard_radius
540 admm_kind_set(ikind)%max_rad_local = qs_kind_set(ikind)%max_rad_local
541 admm_kind_set(ikind)%gpw_type_forced = qs_kind_set(ikind)%gpw_type_forced
542 admm_kind_set(ikind)%ngrid_rad = qs_kind_set(ikind)%ngrid_rad
543 admm_kind_set(ikind)%ngrid_ang = qs_kind_set(ikind)%ngrid_ang
544
545 !copying potentials of interest from qs_kind_set
546 IF (ASSOCIATED(qs_kind_set(ikind)%all_potential)) THEN
547 CALL copy_potential(qs_kind_set(ikind)%all_potential, admm_kind_set(ikind)%all_potential)
548 END IF
549 IF (ASSOCIATED(qs_kind_set(ikind)%gth_potential)) THEN
550 CALL copy_potential(qs_kind_set(ikind)%gth_potential, admm_kind_set(ikind)%gth_potential)
551 END IF
552 IF (ASSOCIATED(qs_kind_set(ikind)%sgp_potential)) THEN
553 CALL copy_potential(qs_kind_set(ikind)%sgp_potential, admm_kind_set(ikind)%sgp_potential)
554 END IF
555
556 NULLIFY (orb_basis)
557 CALL get_qs_kind(qs_kind_set(ikind), basis_set=aux_fit_basis, basis_type="AUX_FIT")
558 CALL copy_gto_basis_set(aux_fit_basis, orb_basis)
559 CALL add_basis_set_to_container(admm_kind_set(ikind)%basis_sets, orb_basis, "ORB")
560 END DO
561
562 !Create the corresponding soft basis set (and projectors)
563 CALL init_gapw_basis_set(admm_kind_set, dft_control%qs_control, input, &
564 modify_qs_control=.false.)
565
566 !Make sure the basis and the projectors are well initialized
567 CALL init_interaction_radii(dft_control%qs_control, admm_kind_set)
568
569 !We also init the atomic grids and harmonics
570 CALL local_rho_set_create(admm_gapw_env%local_rho_set)
571 CALL init_rho_atom(admm_gapw_env%local_rho_set%rho_atom_set, &
572 atomic_kind_set, admm_kind_set, dft_control, para_env)
573
574 !Make sure that any NLCC potential is well initialized
575 CALL init_gapw_nlcc(admm_kind_set)
576
577 !Need to have access to the soft AUX_FIT basis from the qs_env => add it to the qs_kinds
578 DO ikind = 1, nkind
579 NULLIFY (aux_fit_soft_basis)
580 CALL get_qs_kind(admm_kind_set(ikind), basis_set=soft_basis, basis_type="ORB_SOFT")
581 CALL copy_gto_basis_set(soft_basis, aux_fit_soft_basis)
582 CALL add_basis_set_to_container(qs_kind_set(ikind)%basis_sets, aux_fit_soft_basis, "AUX_FIT_SOFT")
583 END DO
584
585 END SUBROUTINE init_admm_gapw
586
587! **************************************************************************************************
588!> \brief Builds the ADMM nmeighbor lists and overlap matrix on the model of qs_energies_init_hamiltonians()
589!> \param admm_env ...
590!> \param qs_env ...
591!> \param aux_basis_type ...
592! **************************************************************************************************
593 SUBROUTINE admm_init_hamiltonians(admm_env, qs_env, aux_basis_type)
594
595 TYPE(admm_type), POINTER :: admm_env
596 TYPE(qs_environment_type), POINTER :: qs_env
597 CHARACTER(len=*) :: aux_basis_type
598
599 CHARACTER(len=*), PARAMETER :: routinen = 'admm_init_hamiltonians'
600
601 INTEGER :: handle, hfx_pot, ikind, nkind
602 LOGICAL :: do_kpoints, mic, molecule_only
603 LOGICAL, ALLOCATABLE, DIMENSION(:) :: aux_fit_present, orb_present
604 REAL(dp) :: eps_schwarz, omega, pdist, roperator, &
605 subcells
606 REAL(dp), ALLOCATABLE, DIMENSION(:) :: aux_fit_radius, orb_radius
607 REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: pair_radius
608 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
609 TYPE(cell_type), POINTER :: cell
610 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s_aux_fit_kp, &
611 matrix_s_aux_fit_vs_orb_kp
612 TYPE(dft_control_type), POINTER :: dft_control
613 TYPE(distribution_1d_type), POINTER :: distribution_1d
614 TYPE(distribution_2d_type), POINTER :: distribution_2d
615 TYPE(gto_basis_set_type), POINTER :: aux_fit_basis_set, orb_basis_set
616 TYPE(kpoint_type), POINTER :: kpoints
617 TYPE(local_atoms_type), ALLOCATABLE, DIMENSION(:) :: atom2d
618 TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
619 TYPE(mp_para_env_type), POINTER :: para_env
620 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
621 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
622 TYPE(qs_ks_env_type), POINTER :: ks_env
623 TYPE(section_vals_type), POINTER :: hfx_sections, neighbor_list_section
624
625 NULLIFY (particle_set, cell, kpoints, distribution_1d, distribution_2d, molecule_set, &
626 atomic_kind_set, dft_control, neighbor_list_section, aux_fit_basis_set, orb_basis_set, &
627 ks_env, para_env, qs_kind_set, matrix_s_aux_fit_kp, matrix_s_aux_fit_vs_orb_kp)
628
629 CALL timeset(routinen, handle)
630
631 CALL get_qs_env(qs_env, nkind=nkind, particle_set=particle_set, cell=cell, kpoints=kpoints, &
632 local_particles=distribution_1d, distribution_2d=distribution_2d, &
633 molecule_set=molecule_set, atomic_kind_set=atomic_kind_set, do_kpoints=do_kpoints, &
634 dft_control=dft_control, para_env=para_env, qs_kind_set=qs_kind_set)
635 ALLOCATE (orb_present(nkind), aux_fit_present(nkind))
636 ALLOCATE (orb_radius(nkind), aux_fit_radius(nkind), pair_radius(nkind, nkind))
637 aux_fit_radius(:) = 0.0_dp
638
639 molecule_only = .false.
640 IF (dft_control%qs_control%do_kg) molecule_only = .true.
641 mic = molecule_only
642 IF (kpoints%nkp > 0) THEN
643 mic = .false.
644 ELSE IF (dft_control%qs_control%semi_empirical) THEN
645 mic = .true.
646 END IF
647
648 pdist = dft_control%qs_control%pairlist_radius
649
650 CALL section_vals_val_get(qs_env%input, "DFT%SUBCELLS", r_val=subcells)
651 neighbor_list_section => section_vals_get_subs_vals(qs_env%input, "DFT%PRINT%NEIGHBOR_LISTS")
652
653 ALLOCATE (atom2d(nkind))
654 CALL atom2d_build(atom2d, distribution_1d, distribution_2d, atomic_kind_set, &
655 molecule_set, molecule_only, particle_set=particle_set)
656
657 DO ikind = 1, nkind
658 CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set, basis_type="ORB")
659 IF (ASSOCIATED(orb_basis_set)) THEN
660 orb_present(ikind) = .true.
661 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, kind_radius=orb_radius(ikind))
662 ELSE
663 orb_present(ikind) = .false.
664 END IF
665
666 CALL get_qs_kind(qs_kind_set(ikind), basis_set=aux_fit_basis_set, basis_type=aux_basis_type)
667 IF (ASSOCIATED(aux_fit_basis_set)) THEN
668 aux_fit_present(ikind) = .true.
669 CALL get_gto_basis_set(gto_basis_set=aux_fit_basis_set, kind_radius=aux_fit_radius(ikind))
670 ELSE
671 aux_fit_present(ikind) = .false.
672 END IF
673 END DO
674
675 IF (pdist < 0.0_dp) THEN
676 pdist = max(plane_distance(1, 0, 0, cell), &
677 plane_distance(0, 1, 0, cell), &
678 plane_distance(0, 0, 1, cell))
679 END IF
680
681 !In case of K-points, we need to add the HFX potential range to sab_aux_fit, because it is used
682 !to populate AUX density and KS matrices
683 roperator = 0.0_dp
684 IF (do_kpoints) THEN
685 hfx_sections => section_vals_get_subs_vals(qs_env%input, "DFT%XC%HF")
686 CALL section_vals_val_get(hfx_sections, "INTERACTION_POTENTIAL%POTENTIAL_TYPE", i_val=hfx_pot)
687
688 SELECT CASE (hfx_pot)
689 CASE (do_potential_id)
690 roperator = 0.0_dp
691 CASE (do_potential_truncated)
692 CALL section_vals_val_get(hfx_sections, "INTERACTION_POTENTIAL%CUTOFF_RADIUS", r_val=roperator)
693 CASE (do_potential_mix_cl_trunc)
694 CALL section_vals_val_get(hfx_sections, "INTERACTION_POTENTIAL%CUTOFF_RADIUS", r_val=roperator)
695 CASE (do_potential_short)
696 CALL section_vals_val_get(hfx_sections, "INTERACTION_POTENTIAL%OMEGA", r_val=omega)
697 CALL section_vals_val_get(hfx_sections, "SCREENING%EPS_SCHWARZ", r_val=eps_schwarz)
698 CALL erfc_cutoff(eps_schwarz, omega, roperator)
699 CASE DEFAULT
700 cpabort("HFX potential not available for K-points (NYI)")
701 END SELECT
702 END IF
703
704 CALL pair_radius_setup(aux_fit_present, aux_fit_present, aux_fit_radius, aux_fit_radius, pair_radius, pdist)
705 pair_radius = pair_radius + cutoff_screen_factor*roperator
706 CALL build_neighbor_lists(admm_env%sab_aux_fit, particle_set, atom2d, cell, pair_radius, &
707 mic=mic, molecular=molecule_only, subcells=subcells, nlname="sab_aux_fit")
708 CALL build_neighbor_lists(admm_env%sab_aux_fit_asymm, particle_set, atom2d, cell, pair_radius, &
709 mic=mic, symmetric=.false., molecular=molecule_only, subcells=subcells, &
710 nlname="sab_aux_fit_asymm")
711 CALL pair_radius_setup(aux_fit_present, orb_present, aux_fit_radius, orb_radius, pair_radius)
712 CALL build_neighbor_lists(admm_env%sab_aux_fit_vs_orb, particle_set, atom2d, cell, pair_radius, &
713 mic=mic, symmetric=.false., molecular=molecule_only, subcells=subcells, &
714 nlname="sab_aux_fit_vs_orb")
715
716 CALL write_neighbor_lists(admm_env%sab_aux_fit, particle_set, cell, para_env, neighbor_list_section, &
717 "/SAB_AUX_FIT", "sab_aux_fit", "AUX_FIT_ORBITAL AUX_FIT_ORBITAL")
718 CALL write_neighbor_lists(admm_env%sab_aux_fit_vs_orb, particle_set, cell, para_env, neighbor_list_section, &
719 "/SAB_AUX_FIT_VS_ORB", "sab_aux_fit_vs_orb", "ORBITAL AUX_FIT_ORBITAL")
720
721 CALL atom2d_cleanup(atom2d)
722
723 !The ADMM overlap matrices (initially in qs_core_hamiltonian.F)
724 CALL get_qs_env(qs_env, ks_env=ks_env)
725
726 CALL kpoint_transitional_release(admm_env%matrix_s_aux_fit)
727 CALL build_overlap_matrix(ks_env, matrixkp_s=matrix_s_aux_fit_kp, &
728 matrix_name="AUX_FIT_OVERLAP", &
729 basis_type_a=aux_basis_type, &
730 basis_type_b=aux_basis_type, &
731 sab_nl=admm_env%sab_aux_fit)
732 CALL set_2d_pointer(admm_env%matrix_s_aux_fit, matrix_s_aux_fit_kp)
733 CALL kpoint_transitional_release(admm_env%matrix_s_aux_fit_vs_orb)
734 CALL build_overlap_matrix(ks_env, matrixkp_s=matrix_s_aux_fit_vs_orb_kp, &
735 matrix_name="MIXED_OVERLAP", &
736 basis_type_a=aux_basis_type, &
737 basis_type_b="ORB", &
738 sab_nl=admm_env%sab_aux_fit_vs_orb)
739 CALL set_2d_pointer(admm_env%matrix_s_aux_fit_vs_orb, matrix_s_aux_fit_vs_orb_kp)
740
741 CALL timestop(handle)
742
743 END SUBROUTINE admm_init_hamiltonians
744
745! **************************************************************************************************
746!> \brief Updates the ADMM task_list and density based on the model of qs_env_update_s_mstruct()
747!> \param admm_env ...
748!> \param qs_env ...
749!> \param aux_basis_type ...
750! **************************************************************************************************
751 SUBROUTINE admm_update_s_mstruct(admm_env, qs_env, aux_basis_type)
752
753 TYPE(admm_type), POINTER :: admm_env
754 TYPE(qs_environment_type), POINTER :: qs_env
755 CHARACTER(len=*) :: aux_basis_type
756
757 CHARACTER(len=*), PARAMETER :: routinen = 'admm_update_s_mstruct'
758
759 INTEGER :: handle
760 LOGICAL :: skip_load_balance_distributed
761 TYPE(dft_control_type), POINTER :: dft_control
762 TYPE(qs_ks_env_type), POINTER :: ks_env
763
764 NULLIFY (ks_env, dft_control)
765
766 CALL timeset(routinen, handle)
767
768 CALL get_qs_env(qs_env, ks_env=ks_env, dft_control=dft_control)
769
770 !The aux_fit task_list
771 skip_load_balance_distributed = dft_control%qs_control%skip_load_balance_distributed
772 IF (ASSOCIATED(admm_env%task_list_aux_fit)) CALL deallocate_task_list(admm_env%task_list_aux_fit)
773 CALL allocate_task_list(admm_env%task_list_aux_fit)
774 CALL generate_qs_task_list(ks_env, admm_env%task_list_aux_fit, basis_type=aux_basis_type, &
775 reorder_rs_grid_ranks=.false., &
776 skip_load_balance_distributed=skip_load_balance_distributed, &
777 sab_orb_external=admm_env%sab_aux_fit)
778
779 !The aux_fit densities
780 CALL qs_rho_rebuild(admm_env%rho_aux_fit, qs_env=qs_env, admm=.true.)
781 CALL qs_rho_rebuild(admm_env%rho_aux_fit_buffer, qs_env=qs_env, admm=.true.)
782
783 CALL timestop(handle)
784
785 END SUBROUTINE admm_update_s_mstruct
786
787! **************************************************************************************************
788!> \brief Update the admm_gapw_env internals to the current qs_env (i.e. atomic positions)
789!> \param qs_env ...
790! **************************************************************************************************
791 SUBROUTINE update_admm_gapw(qs_env)
792
793 TYPE(qs_environment_type), POINTER :: qs_env
794
795 CHARACTER(len=*), PARAMETER :: routinen = 'update_admm_gapw'
796
797 INTEGER :: handle, ikind, nkind
798 LOGICAL :: paw_atom
799 LOGICAL, ALLOCATABLE, DIMENSION(:) :: aux_present, oce_present
800 REAL(dp) :: subcells
801 REAL(dp), ALLOCATABLE, DIMENSION(:) :: aux_radius, oce_radius
802 REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: pair_radius
803 TYPE(admm_gapw_r3d_rs_type), POINTER :: admm_gapw_env
804 TYPE(admm_type), POINTER :: admm_env
805 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
806 TYPE(cell_type), POINTER :: cell
807 TYPE(dft_control_type), POINTER :: dft_control
808 TYPE(distribution_1d_type), POINTER :: distribution_1d
809 TYPE(distribution_2d_type), POINTER :: distribution_2d
810 TYPE(gto_basis_set_type), POINTER :: aux_fit_basis
811 TYPE(local_atoms_type), ALLOCATABLE, DIMENSION(:) :: atom2d
812 TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
813 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
814 POINTER :: sap_oce
815 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
816 TYPE(paw_proj_set_type), POINTER :: paw_proj
817 TYPE(qs_kind_type), DIMENSION(:), POINTER :: admm_kind_set, qs_kind_set
818 TYPE(qs_ks_env_type), POINTER :: ks_env
819
820 NULLIFY (ks_env, qs_kind_set, admm_kind_set, aux_fit_basis, cell, distribution_1d)
821 NULLIFY (distribution_2d, paw_proj, particle_set, molecule_set, admm_env, admm_gapw_env)
822 NULLIFY (dft_control, atomic_kind_set, sap_oce)
823
824 CALL timeset(routinen, handle)
825
826 CALL get_qs_env(qs_env, ks_env=ks_env, qs_kind_set=qs_kind_set, admm_env=admm_env, &
827 dft_control=dft_control)
828 admm_gapw_env => admm_env%admm_gapw_env
829 admm_kind_set => admm_gapw_env%admm_kind_set
830 nkind = SIZE(qs_kind_set)
831
832 !Update the task lisft for the AUX_FIT_SOFT basis
833 IF (ASSOCIATED(admm_gapw_env%task_list)) CALL deallocate_task_list(admm_gapw_env%task_list)
834 CALL allocate_task_list(admm_gapw_env%task_list)
835
836 !note: we set soft_valid to .FALSE. want to use AUX_FIT_SOFT and not the normal ORB SOFT basis
837 CALL generate_qs_task_list(ks_env, admm_gapw_env%task_list, basis_type="AUX_FIT_SOFT", &
838 reorder_rs_grid_ranks=.false., &
839 skip_load_balance_distributed=dft_control%qs_control%skip_load_balance_distributed, &
840 sab_orb_external=admm_env%sab_aux_fit)
841
842 !Update the precomputed oce integrals
843 !a sap_oce neighbor list is required => build it here
844 ALLOCATE (aux_present(nkind), oce_present(nkind))
845 aux_present = .false.; oce_present = .false.
846 ALLOCATE (aux_radius(nkind), oce_radius(nkind))
847 aux_radius = 0.0_dp; oce_radius = 0.0_dp
848
849 DO ikind = 1, nkind
850 CALL get_qs_kind(qs_kind_set(ikind), basis_set=aux_fit_basis, basis_type="AUX_FIT")
851 IF (ASSOCIATED(aux_fit_basis)) THEN
852 aux_present(ikind) = .true.
853 CALL get_gto_basis_set(aux_fit_basis, kind_radius=aux_radius(ikind))
854 END IF
855
856 !note: get oce info from admm_kind_set
857 CALL get_qs_kind(admm_kind_set(ikind), paw_atom=paw_atom, paw_proj_set=paw_proj)
858 IF (paw_atom) THEN
859 oce_present(ikind) = .true.
860 CALL get_paw_proj_set(paw_proj, rcprj=oce_radius(ikind))
861 END IF
862 END DO
863
864 ALLOCATE (pair_radius(nkind, nkind))
865 pair_radius = 0.0_dp
866 CALL pair_radius_setup(aux_present, oce_present, aux_radius, oce_radius, pair_radius)
867
868 CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set, cell=cell, &
869 distribution_2d=distribution_2d, local_particles=distribution_1d, &
870 particle_set=particle_set, molecule_set=molecule_set)
871 CALL section_vals_val_get(qs_env%input, "DFT%SUBCELLS", r_val=subcells)
872
873 ALLOCATE (atom2d(nkind))
874 CALL atom2d_build(atom2d, distribution_1d, distribution_2d, atomic_kind_set, &
875 molecule_set, .false., particle_set)
876 CALL build_neighbor_lists(sap_oce, particle_set, atom2d, cell, pair_radius, &
877 subcells=subcells, operator_type="ABBA", nlname="AUX_PAW-PRJ")
878 CALL atom2d_cleanup(atom2d)
879
880 !actually compute the oce matrices
881 CALL create_oce_set(admm_gapw_env%oce)
882 CALL allocate_oce_set(admm_gapw_env%oce, nkind)
883
884 !always compute the derivative, cheap anyways
885 CALL build_oce_matrices(admm_gapw_env%oce%intac, calculate_forces=.true., nder=1, &
886 qs_kind_set=admm_kind_set, particle_set=particle_set, &
887 sap_oce=sap_oce, eps_fit=dft_control%qs_control%gapw_control%eps_fit)
888
889 CALL release_neighbor_list_sets(sap_oce)
890
891 CALL timestop(handle)
892
893 END SUBROUTINE update_admm_gapw
894
895! **************************************************************************************************
896!> \brief Allocates the various ADMM KS matrices
897!> \param admm_env ...
898!> \param qs_env ...
899! **************************************************************************************************
900 SUBROUTINE admm_alloc_ks_matrices(admm_env, qs_env)
901
902 TYPE(admm_type), POINTER :: admm_env
903 TYPE(qs_environment_type), POINTER :: qs_env
904
905 CHARACTER(len=*), PARAMETER :: routinen = 'admm_alloc_ks_matrices'
906
907 INTEGER :: handle, ic, ispin
908 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks_aux_fit_dft_kp, &
909 matrix_ks_aux_fit_hfx_kp, &
910 matrix_ks_aux_fit_kp, &
911 matrix_s_aux_fit_kp
912 TYPE(dft_control_type), POINTER :: dft_control
913
914 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)
915
916 CALL timeset(routinen, handle)
917
918 CALL get_qs_env(qs_env, dft_control=dft_control)
919 CALL get_admm_env(admm_env, matrix_s_aux_fit_kp=matrix_s_aux_fit_kp)
920
921 CALL kpoint_transitional_release(admm_env%matrix_ks_aux_fit)
922 CALL kpoint_transitional_release(admm_env%matrix_ks_aux_fit_dft)
923 CALL kpoint_transitional_release(admm_env%matrix_ks_aux_fit_hfx)
924
925 CALL dbcsr_allocate_matrix_set(matrix_ks_aux_fit_kp, dft_control%nspins, dft_control%nimages)
926 CALL dbcsr_allocate_matrix_set(matrix_ks_aux_fit_dft_kp, dft_control%nspins, dft_control%nimages)
927 CALL dbcsr_allocate_matrix_set(matrix_ks_aux_fit_hfx_kp, dft_control%nspins, dft_control%nimages)
928
929 DO ispin = 1, dft_control%nspins
930 DO ic = 1, dft_control%nimages
931 ALLOCATE (matrix_ks_aux_fit_kp(ispin, ic)%matrix)
932 CALL dbcsr_create(matrix_ks_aux_fit_kp(ispin, ic)%matrix, template=matrix_s_aux_fit_kp(1, ic)%matrix, &
933 name="KOHN-SHAM_MATRIX for ADMM")
934 CALL cp_dbcsr_alloc_block_from_nbl(matrix_ks_aux_fit_kp(ispin, ic)%matrix, admm_env%sab_aux_fit)
935 CALL dbcsr_set(matrix_ks_aux_fit_kp(ispin, ic)%matrix, 0.0_dp)
936
937 ALLOCATE (matrix_ks_aux_fit_dft_kp(ispin, ic)%matrix)
938 CALL dbcsr_create(matrix_ks_aux_fit_dft_kp(ispin, ic)%matrix, template=matrix_s_aux_fit_kp(1, 1)%matrix, &
939 name="KOHN-SHAM_MATRIX for ADMM")
940 CALL cp_dbcsr_alloc_block_from_nbl(matrix_ks_aux_fit_dft_kp(ispin, ic)%matrix, admm_env%sab_aux_fit)
941 CALL dbcsr_set(matrix_ks_aux_fit_dft_kp(ispin, ic)%matrix, 0.0_dp)
942
943 ALLOCATE (matrix_ks_aux_fit_hfx_kp(ispin, ic)%matrix)
944 CALL dbcsr_create(matrix_ks_aux_fit_hfx_kp(ispin, ic)%matrix, template=matrix_s_aux_fit_kp(1, 1)%matrix, &
945 name="KOHN-SHAM_MATRIX for ADMM")
946 CALL cp_dbcsr_alloc_block_from_nbl(matrix_ks_aux_fit_hfx_kp(ispin, ic)%matrix, admm_env%sab_aux_fit)
947 CALL dbcsr_set(matrix_ks_aux_fit_hfx_kp(ispin, ic)%matrix, 0.0_dp)
948 END DO
949 END DO
950
951 CALL set_admm_env(admm_env, &
952 matrix_ks_aux_fit_kp=matrix_ks_aux_fit_kp, &
953 matrix_ks_aux_fit_dft_kp=matrix_ks_aux_fit_dft_kp, &
954 matrix_ks_aux_fit_hfx_kp=matrix_ks_aux_fit_hfx_kp)
955
956 CALL timestop(handle)
957
958 END SUBROUTINE admm_alloc_ks_matrices
959
960! **************************************************************************************************
961!> \brief Add the HFX K-point contribution to the real-space Hamiltonians
962!> \param qs_env ...
963!> \param matrix_ks ...
964!> \param energy ...
965!> \param calculate_forces ...
966! **************************************************************************************************
967 SUBROUTINE hfx_ks_matrix_kp(qs_env, matrix_ks, energy, calculate_forces)
968 TYPE(qs_environment_type), POINTER :: qs_env
969 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks
970 TYPE(qs_energy_type), POINTER :: energy
971 LOGICAL, INTENT(in) :: calculate_forces
972
973 CHARACTER(LEN=*), PARAMETER :: routinen = 'hfx_ks_matrix_kp'
974
975 INTEGER :: handle, img, irep, ispin, n_rep_hf, &
976 nimages, nspins
977 LOGICAL :: do_adiabatic_rescaling, &
978 s_mstruct_changed, use_virial
979 REAL(dp) :: eh1, ehfx, eold
980 REAL(dp), ALLOCATABLE, DIMENSION(:) :: hf_energy
981 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks_aux_fit_im, matrix_ks_im
982 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_h, matrix_ks_aux_fit_hfx_kp, &
983 matrix_ks_aux_fit_kp, matrix_ks_orb, &
984 rho_ao_orb
985 TYPE(dft_control_type), POINTER :: dft_control
986 TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data
987 TYPE(mp_para_env_type), POINTER :: para_env
988 TYPE(pw_env_type), POINTER :: pw_env
989 TYPE(pw_poisson_type), POINTER :: poisson_env
990 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
991 TYPE(qs_rho_type), POINTER :: rho_orb
992 TYPE(section_vals_type), POINTER :: adiabatic_rescaling_section, &
993 hfx_sections, input
994 TYPE(virial_type), POINTER :: virial
995
996 CALL timeset(routinen, handle)
997
998 NULLIFY (auxbas_pw_pool, dft_control, hfx_sections, input, &
999 para_env, poisson_env, pw_env, virial, matrix_ks_im, &
1000 matrix_ks_orb, rho_ao_orb, matrix_h, matrix_ks_aux_fit_kp, &
1001 matrix_ks_aux_fit_im, matrix_ks_aux_fit_hfx_kp)
1002
1003 CALL get_qs_env(qs_env=qs_env, &
1004 dft_control=dft_control, &
1005 input=input, &
1006 matrix_h_kp=matrix_h, &
1007 para_env=para_env, &
1008 pw_env=pw_env, &
1009 virial=virial, &
1010 matrix_ks_im=matrix_ks_im, &
1011 s_mstruct_changed=s_mstruct_changed, &
1012 x_data=x_data)
1013
1014 ! No RTP
1015 IF (qs_env%run_rtp) cpabort("No RTP implementation with K-points HFX")
1016
1017 ! No adiabatic rescaling
1018 adiabatic_rescaling_section => section_vals_get_subs_vals(input, "DFT%XC%ADIABATIC_RESCALING")
1019 CALL section_vals_get(adiabatic_rescaling_section, explicit=do_adiabatic_rescaling)
1020 IF (do_adiabatic_rescaling) cpabort("No adiabatic rescaling implementation with K-points HFX")
1021
1022 IF (dft_control%do_admm) THEN
1023 CALL get_admm_env(qs_env%admm_env, matrix_ks_aux_fit_kp=matrix_ks_aux_fit_kp, &
1024 matrix_ks_aux_fit_im=matrix_ks_aux_fit_im, &
1025 matrix_ks_aux_fit_hfx_kp=matrix_ks_aux_fit_hfx_kp)
1026 END IF
1027
1028 nspins = dft_control%nspins
1029 nimages = dft_control%nimages
1030
1031 use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
1032 IF (use_virial .AND. calculate_forces) virial%pv_fock_4c = 0.0_dp
1033
1034 hfx_sections => section_vals_get_subs_vals(input, "DFT%XC%HF")
1035 CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf)
1036
1037 ! *** Initialize the auxiliary ks matrix to zero if required
1038 IF (dft_control%do_admm) THEN
1039 DO ispin = 1, nspins
1040 DO img = 1, nimages
1041 CALL dbcsr_set(matrix_ks_aux_fit_kp(ispin, img)%matrix, 0.0_dp)
1042 END DO
1043 END DO
1044 END IF
1045 DO ispin = 1, nspins
1046 DO img = 1, nimages
1047 CALL dbcsr_set(matrix_ks(ispin, img)%matrix, 0.0_dp)
1048 END DO
1049 END DO
1050
1051 ALLOCATE (hf_energy(n_rep_hf))
1052
1053 eold = 0.0_dp
1054
1055 DO irep = 1, n_rep_hf
1056
1057 ! fetch the correct matrices for normal HFX or ADMM
1058 IF (dft_control%do_admm) THEN
1059 CALL get_admm_env(qs_env%admm_env, matrix_ks_aux_fit_kp=matrix_ks_orb, rho_aux_fit=rho_orb)
1060 ELSE
1061 CALL get_qs_env(qs_env=qs_env, matrix_ks_kp=matrix_ks_orb, rho=rho_orb)
1062 END IF
1063 CALL qs_rho_get(rho_struct=rho_orb, rho_ao_kp=rho_ao_orb)
1064
1065 ! Finally the real hfx calulation
1066 ehfx = 0.0_dp
1067
1068 IF (.NOT. x_data(irep, 1)%do_hfx_ri) THEN
1069 cpabort("Only RI-HFX is implemented for K-points")
1070 END IF
1071
1072 CALL hfx_ri_update_ks_kp(qs_env, x_data(irep, 1)%ri_data, matrix_ks_orb, ehfx, &
1073 rho_ao_orb, s_mstruct_changed, nspins, &
1074 x_data(irep, 1)%general_parameter%fraction)
1075
1076 IF (calculate_forces) THEN
1077 !Scale auxiliary density matrix for ADMMP (see Merlot2014) with gsi(ispin) to scale force
1078 IF (dft_control%do_admm) THEN
1079 CALL scale_dm(qs_env, rho_ao_orb, scale_back=.false.)
1080 END IF
1081
1082 CALL hfx_ri_update_forces_kp(qs_env, x_data(irep, 1)%ri_data, nspins, &
1083 x_data(irep, 1)%general_parameter%fraction, &
1084 rho_ao_orb, use_virial=use_virial)
1085
1086 IF (dft_control%do_admm) THEN
1087 CALL scale_dm(qs_env, rho_ao_orb, scale_back=.true.)
1088 END IF
1089 END IF
1090
1091 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, poisson_env=poisson_env)
1092 eh1 = ehfx - eold
1093 CALL pw_hfx(qs_env, eh1, hfx_sections, poisson_env, auxbas_pw_pool, irep)
1094 eold = ehfx
1095
1096 END DO
1097
1098 ! *** Set the total HFX energy
1099 energy%ex = ehfx
1100
1101 ! *** Add Core-Hamiltonian-Matrix ***
1102 DO ispin = 1, nspins
1103 DO img = 1, nimages
1104 CALL dbcsr_add(matrix_ks(ispin, img)%matrix, matrix_h(1, img)%matrix, &
1105 1.0_dp, 1.0_dp)
1106 END DO
1107 END DO
1108 IF (use_virial .AND. calculate_forces) THEN
1109 virial%pv_exx = virial%pv_exx - virial%pv_fock_4c
1110 virial%pv_virial = virial%pv_virial - virial%pv_fock_4c
1111 virial%pv_calculate = .false.
1112 END IF
1113
1114 !update the hfx aux_fit matrix
1115 IF (dft_control%do_admm) THEN
1116 DO ispin = 1, nspins
1117 DO img = 1, nimages
1118 CALL dbcsr_add(matrix_ks_aux_fit_hfx_kp(ispin, img)%matrix, matrix_ks_aux_fit_kp(ispin, img)%matrix, &
1119 0.0_dp, 1.0_dp)
1120 END DO
1121 END DO
1122 END IF
1123
1124 CALL timestop(handle)
1125
1126 END SUBROUTINE hfx_ks_matrix_kp
1127
1128! **************************************************************************************************
1129!> \brief Add the hfx contributions to the Hamiltonian
1130!>
1131!> \param qs_env ...
1132!> \param matrix_ks ...
1133!> \param rho ...
1134!> \param energy ...
1135!> \param calculate_forces ...
1136!> \param just_energy ...
1137!> \param v_rspace_new ...
1138!> \param v_tau_rspace ...
1139!> \param ext_xc_section ...
1140!> \par History
1141!> refactoring 03-2011 [MI]
1142! **************************************************************************************************
1143
1144 SUBROUTINE hfx_ks_matrix(qs_env, matrix_ks, rho, energy, calculate_forces, &
1145 just_energy, v_rspace_new, v_tau_rspace, ext_xc_section)
1146
1147 TYPE(qs_environment_type), POINTER :: qs_env
1148 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks
1149 TYPE(qs_rho_type), POINTER :: rho
1150 TYPE(qs_energy_type), POINTER :: energy
1151 LOGICAL, INTENT(in) :: calculate_forces, just_energy
1152 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: v_rspace_new, v_tau_rspace
1153 TYPE(section_vals_type), OPTIONAL, POINTER :: ext_xc_section
1154
1155 CHARACTER(LEN=*), PARAMETER :: routinen = 'hfx_ks_matrix'
1156
1157 INTEGER :: handle, img, irep, ispin, mspin, &
1158 n_rep_hf, nimages, ns, nspins
1159 LOGICAL :: distribute_fock_matrix, &
1160 do_adiabatic_rescaling, &
1161 hfx_treat_lsd_in_core, &
1162 s_mstruct_changed, use_virial
1163 REAL(dp) :: eh1, ehfx, ehfxrt, eold
1164 REAL(dp), ALLOCATABLE, DIMENSION(:) :: hf_energy
1165 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks_1d, matrix_ks_aux_fit, &
1166 matrix_ks_aux_fit_hfx, matrix_ks_aux_fit_im, matrix_ks_im, rho_ao_1d, rho_ao_resp
1167 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_h, matrix_h_im, matrix_ks_orb, &
1168 rho_ao_orb
1169 TYPE(dft_control_type), POINTER :: dft_control
1170 TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data
1171 TYPE(mo_set_type), DIMENSION(:), POINTER :: mo_array
1172 TYPE(mp_para_env_type), POINTER :: para_env
1173 TYPE(pw_env_type), POINTER :: pw_env
1174 TYPE(pw_poisson_type), POINTER :: poisson_env
1175 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1176 TYPE(qs_rho_type), POINTER :: rho_orb
1177 TYPE(rt_prop_type), POINTER :: rtp
1178 TYPE(section_vals_type), POINTER :: adiabatic_rescaling_section, &
1179 hfx_sections, input
1180 TYPE(virial_type), POINTER :: virial
1181
1182 CALL timeset(routinen, handle)
1183
1184 NULLIFY (auxbas_pw_pool, dft_control, hfx_sections, input, &
1185 para_env, poisson_env, pw_env, virial, matrix_ks_im, &
1186 matrix_ks_orb, rho_ao_orb, matrix_h, matrix_h_im, matrix_ks_aux_fit, &
1187 matrix_ks_aux_fit_im, matrix_ks_aux_fit_hfx)
1188
1189 CALL get_qs_env(qs_env=qs_env, &
1190 dft_control=dft_control, &
1191 input=input, &
1192 matrix_h_kp=matrix_h, &
1193 matrix_h_im_kp=matrix_h_im, &
1194 para_env=para_env, &
1195 pw_env=pw_env, &
1196 virial=virial, &
1197 matrix_ks_im=matrix_ks_im, &
1198 s_mstruct_changed=s_mstruct_changed, &
1199 x_data=x_data)
1200
1201 IF (dft_control%do_admm) THEN
1202 CALL get_admm_env(qs_env%admm_env, mos_aux_fit=mo_array, matrix_ks_aux_fit=matrix_ks_aux_fit, &
1203 matrix_ks_aux_fit_im=matrix_ks_aux_fit_im, matrix_ks_aux_fit_hfx=matrix_ks_aux_fit_hfx)
1204 ELSE
1205 CALL get_qs_env(qs_env=qs_env, mos=mo_array)
1206 END IF
1207
1208 nspins = dft_control%nspins
1209 nimages = dft_control%nimages
1210
1211 use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
1212
1213 IF (use_virial .AND. calculate_forces) virial%pv_fock_4c = 0.0_dp
1214
1215 hfx_sections => section_vals_get_subs_vals(input, "DFT%XC%HF")
1216 IF (PRESENT(ext_xc_section)) hfx_sections => section_vals_get_subs_vals(ext_xc_section, "HF")
1217
1218 CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf)
1219 CALL section_vals_val_get(hfx_sections, "TREAT_LSD_IN_CORE", l_val=hfx_treat_lsd_in_core, &
1220 i_rep_section=1)
1221 adiabatic_rescaling_section => section_vals_get_subs_vals(input, "DFT%XC%ADIABATIC_RESCALING")
1222 CALL section_vals_get(adiabatic_rescaling_section, explicit=do_adiabatic_rescaling)
1223
1224 ! *** Initialize the auxiliary ks matrix to zero if required
1225 IF (dft_control%do_admm) THEN
1226 DO ispin = 1, nspins
1227 CALL dbcsr_set(matrix_ks_aux_fit(ispin)%matrix, 0.0_dp)
1228 END DO
1229 END IF
1230 DO ispin = 1, nspins
1231 DO img = 1, nimages
1232 CALL dbcsr_set(matrix_ks(ispin, img)%matrix, 0.0_dp)
1233 END DO
1234 END DO
1235
1236 CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf)
1237
1238 ALLOCATE (hf_energy(n_rep_hf))
1239
1240 eold = 0.0_dp
1241
1242 DO irep = 1, n_rep_hf
1243 ! Remember: Vhfx is added, energy is calclulated from total Vhfx,
1244 ! so energy of last iteration is correct
1245
1246 IF (do_adiabatic_rescaling .AND. hfx_treat_lsd_in_core) THEN
1247 cpabort("HFX_TREAT_LSD_IN_CORE not implemented for adiabatically rescaled hybrids")
1248 END IF
1249 ! everything is calculated with adiabatic rescaling but the potential is not added in a first step
1250 distribute_fock_matrix = .NOT. do_adiabatic_rescaling
1251
1252 mspin = 1
1253 IF (hfx_treat_lsd_in_core) mspin = nspins
1254
1255 ! fetch the correct matrices for normal HFX or ADMM
1256 IF (dft_control%do_admm) THEN
1257 CALL get_admm_env(qs_env%admm_env, matrix_ks_aux_fit=matrix_ks_1d, rho_aux_fit=rho_orb)
1258 ns = SIZE(matrix_ks_1d)
1259 matrix_ks_orb(1:ns, 1:1) => matrix_ks_1d(1:ns)
1260 ELSE
1261 CALL get_qs_env(qs_env=qs_env, matrix_ks_kp=matrix_ks_orb, rho=rho_orb)
1262 END IF
1263 CALL qs_rho_get(rho_struct=rho_orb, rho_ao_kp=rho_ao_orb)
1264 ! Finally the real hfx calulation
1265 ehfx = 0.0_dp
1266
1267 IF (x_data(irep, 1)%do_hfx_ri) THEN
1268
1269 CALL hfx_ri_update_ks(qs_env, x_data(irep, 1)%ri_data, matrix_ks_orb, ehfx, &
1270 mo_array, rho_ao_orb, &
1271 s_mstruct_changed, nspins, &
1272 x_data(irep, 1)%general_parameter%fraction)
1273 IF (dft_control%do_admm) THEN
1274 !for ADMMS, we need the exchange matrix k(d) for both spins
1275 DO ispin = 1, nspins
1276 CALL dbcsr_copy(matrix_ks_aux_fit_hfx(ispin)%matrix, matrix_ks_orb(ispin, 1)%matrix, &
1277 name="HF exch. part of matrix_ks_aux_fit for ADMMS")
1278 END DO
1279 END IF
1280
1281 ELSE
1282
1283 DO ispin = 1, mspin
1284 CALL integrate_four_center(qs_env, x_data, matrix_ks_orb, eh1, rho_ao_orb, hfx_sections, &
1285 para_env, s_mstruct_changed, irep, distribute_fock_matrix, &
1286 ispin=ispin)
1287 ehfx = ehfx + eh1
1288 END DO
1289 END IF
1290
1291 IF (calculate_forces .AND. .NOT. do_adiabatic_rescaling) THEN
1292 !Scale auxiliary density matrix for ADMMP (see Merlot2014) with gsi(ispin) to scale force
1293 IF (dft_control%do_admm) THEN
1294 CALL scale_dm(qs_env, rho_ao_orb, scale_back=.false.)
1295 END IF
1296 NULLIFY (rho_ao_resp)
1297
1298 IF (x_data(irep, 1)%do_hfx_ri) THEN
1299
1300 CALL hfx_ri_update_forces(qs_env, x_data(irep, 1)%ri_data, nspins, &
1301 x_data(irep, 1)%general_parameter%fraction, &
1302 rho_ao=rho_ao_orb, mos=mo_array, &
1303 rho_ao_resp=rho_ao_resp, &
1304 use_virial=use_virial)
1305
1306 ELSE
1307
1308 CALL derivatives_four_center(qs_env, rho_ao_orb, rho_ao_resp, hfx_sections, &
1309 para_env, irep, use_virial)
1310
1311 END IF
1312
1313 !Scale auxiliary density matrix for ADMMP back with 1/gsi(ispin)
1314 IF (dft_control%do_admm) THEN
1315 CALL scale_dm(qs_env, rho_ao_orb, scale_back=.true.)
1316 END IF
1317 END IF
1318
1319 !! If required, the calculation of the forces will be done later with adiabatic rescaling
1320 IF (do_adiabatic_rescaling) hf_energy(irep) = ehfx
1321
1322 ! special case RTP/EMD we have a full complex density and HFX has a contribution from the imaginary part
1323 ehfxrt = 0.0_dp
1324 IF (qs_env%run_rtp) THEN
1325
1326 CALL get_qs_env(qs_env=qs_env, rtp=rtp)
1327 DO ispin = 1, nspins
1328 CALL dbcsr_set(matrix_ks_im(ispin)%matrix, 0.0_dp)
1329 END DO
1330 IF (dft_control%do_admm) THEN
1331 ! matrix_ks_orb => matrix_ks_aux_fit_im
1332 ns = SIZE(matrix_ks_aux_fit_im)
1333 matrix_ks_orb(1:ns, 1:1) => matrix_ks_aux_fit_im(1:ns)
1334 DO ispin = 1, nspins
1335 CALL dbcsr_set(matrix_ks_aux_fit_im(ispin)%matrix, 0.0_dp)
1336 END DO
1337 ELSE
1338 ! matrix_ks_orb => matrix_ks_im
1339 ns = SIZE(matrix_ks_im)
1340 matrix_ks_orb(1:ns, 1:1) => matrix_ks_im(1:ns)
1341 END IF
1342
1343 CALL qs_rho_get(rho_orb, rho_ao_im=rho_ao_1d)
1344 ns = SIZE(rho_ao_1d)
1345 rho_ao_orb(1:ns, 1:1) => rho_ao_1d(1:ns)
1346
1347 ehfxrt = 0.0_dp
1348
1349 IF (x_data(irep, 1)%do_hfx_ri) THEN
1350 CALL hfx_ri_update_ks(qs_env, x_data(irep, 1)%ri_data, matrix_ks_orb, ehfx, &
1351 mo_array, rho_ao_orb, &
1352 .false., nspins, &
1353 x_data(irep, 1)%general_parameter%fraction)
1354 IF (dft_control%do_admm) THEN
1355 !for ADMMS, we need the exchange matrix k(d) for both spins
1356 DO ispin = 1, nspins
1357 CALL dbcsr_copy(matrix_ks_aux_fit_hfx(ispin)%matrix, matrix_ks_orb(ispin, 1)%matrix, &
1358 name="HF exch. part of matrix_ks_aux_fit for ADMMS")
1359 END DO
1360 END IF
1361
1362 ELSE
1363 DO ispin = 1, mspin
1364 CALL integrate_four_center(qs_env, x_data, matrix_ks_orb, eh1, rho_ao_orb, hfx_sections, &
1365 para_env, .false., irep, distribute_fock_matrix, &
1366 ispin=ispin)
1367 ehfxrt = ehfxrt + eh1
1368 END DO
1369 END IF
1370
1371 IF (calculate_forces .AND. .NOT. do_adiabatic_rescaling) THEN
1372 NULLIFY (rho_ao_resp)
1373
1374 IF (x_data(irep, 1)%do_hfx_ri) THEN
1375
1376 CALL hfx_ri_update_forces(qs_env, x_data(irep, 1)%ri_data, nspins, &
1377 x_data(irep, 1)%general_parameter%fraction, &
1378 rho_ao=rho_ao_orb, mos=mo_array, &
1379 use_virial=use_virial)
1380
1381 ELSE
1382 CALL derivatives_four_center(qs_env, rho_ao_orb, rho_ao_resp, hfx_sections, &
1383 para_env, irep, use_virial)
1384 END IF
1385 END IF
1386
1387 !! If required, the calculation of the forces will be done later with adiabatic rescaling
1388 IF (do_adiabatic_rescaling) hf_energy(irep) = ehfx + ehfxrt
1389
1390 IF (dft_control%rtp_control%velocity_gauge) THEN
1391 cpassert(ASSOCIATED(matrix_h_im))
1392 DO ispin = 1, nspins
1393 CALL dbcsr_add(matrix_ks_im(ispin)%matrix, matrix_h_im(1, 1)%matrix, &
1394 1.0_dp, 1.0_dp)
1395 END DO
1396 END IF
1397
1398 END IF
1399
1400 IF (.NOT. qs_env%run_rtp) THEN
1401 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
1402 poisson_env=poisson_env)
1403 eh1 = ehfx - eold
1404 CALL pw_hfx(qs_env, eh1, hfx_sections, poisson_env, auxbas_pw_pool, irep)
1405 eold = ehfx
1406 END IF
1407
1408 END DO
1409
1410 ! *** Set the total HFX energy
1411 energy%ex = ehfx + ehfxrt
1412
1413 ! *** Add Core-Hamiltonian-Matrix ***
1414 DO ispin = 1, nspins
1415 DO img = 1, nimages
1416 CALL dbcsr_add(matrix_ks(ispin, img)%matrix, matrix_h(1, img)%matrix, &
1417 1.0_dp, 1.0_dp)
1418 END DO
1419 END DO
1420 IF (use_virial .AND. calculate_forces) THEN
1421 virial%pv_exx = virial%pv_exx - virial%pv_fock_4c
1422 virial%pv_virial = virial%pv_virial - virial%pv_fock_4c
1423 virial%pv_calculate = .false.
1424 END IF
1425
1426 !! If we perform adiabatic rescaling we are now able to rescale the xc-potential
1427 IF (do_adiabatic_rescaling) THEN
1428 CALL rescale_xc_potential(qs_env, matrix_ks, rho, energy, v_rspace_new, v_tau_rspace, &
1429 hf_energy, just_energy, calculate_forces, use_virial)
1430 END IF ! do_adiabatic_rescaling
1431
1432 !update the hfx aux_fit matrixIF (dft_control%do_admm) THEN
1433 IF (dft_control%do_admm) THEN
1434 DO ispin = 1, nspins
1435 CALL dbcsr_add(matrix_ks_aux_fit_hfx(ispin)%matrix, matrix_ks_aux_fit(ispin)%matrix, &
1436 0.0_dp, 1.0_dp)
1437 END DO
1438 END IF
1439
1440 CALL timestop(handle)
1441
1442 END SUBROUTINE hfx_ks_matrix
1443
1444! **************************************************************************************************
1445!> \brief This routine modifies the xc section depending on the potential type
1446!> used for the HF exchange and the resulting correction term. Currently
1447!> three types of corrections are implemented:
1448!>
1449!> coulomb: Ex,hf = Ex,hf' + (PBEx-PBEx')
1450!> shortrange: Ex,hf = Ex,hf' + (XWPBEX-XWPBEX')
1451!> truncated: Ex,hf = Ex,hf' + ( (XWPBEX0-PBE_HOLE_TC_LR) -(XWPBEX0-PBE_HOLE_TC_LR)' )
1452!>
1453!> with ' denoting the auxiliary basis set and
1454!>
1455!> PBEx: PBE exchange functional
1456!> XWPBEX: PBE exchange hole for short-range potential (erfc(omega*r)/r)
1457!> XWPBEX0: PBE exchange hole for standard coulomb potential
1458!> PBE_HOLE_TC_LR: PBE exchange hole for longrange truncated coulomb potential
1459!>
1460!> Above explanation is correct for the deafult case. If a specific functional is requested
1461!> for the correction term (cfun), we get
1462!> Ex,hf = Ex,hf' + (cfun-cfun')
1463!> for all cases of operators.
1464!>
1465!> \param x_data ...
1466!> \param xc_section the original xc_section
1467!> \param admm_env the ADMM environment
1468!> \par History
1469!> 12.2009 created [Manuel Guidon]
1470!> 05.2021 simplify for case of no correction [JGH]
1471!> \author Manuel Guidon
1472! **************************************************************************************************
1473 SUBROUTINE create_admm_xc_section(x_data, xc_section, admm_env)
1474 TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data
1475 TYPE(section_vals_type), POINTER :: xc_section
1476 TYPE(admm_type), POINTER :: admm_env
1477
1478 LOGICAL, PARAMETER :: debug_functional = .false.
1479#if defined (__LIBXC)
1480 REAL(kind=dp), PARAMETER :: x_factor_c = 0.930525736349100025_dp
1481#endif
1482
1483 CHARACTER(LEN=20) :: name_x_func
1484 INTEGER :: hfx_potential_type, ifun, iounit, nfun
1485 LOGICAL :: funct_found
1486 REAL(dp) :: cutoff_radius, hfx_fraction, omega, &
1487 scale_coulomb, scale_longrange, scale_x
1488 TYPE(cp_logger_type), POINTER :: logger
1489 TYPE(section_vals_type), POINTER :: xc_fun, xc_fun_section
1490
1491 logger => cp_get_default_logger()
1492 NULLIFY (admm_env%xc_section_aux, admm_env%xc_section_primary)
1493
1494 !! ** Duplicate existing xc-section
1495 CALL section_vals_duplicate(xc_section, admm_env%xc_section_aux)
1496 CALL section_vals_duplicate(xc_section, admm_env%xc_section_primary)
1497 !** Now modify the auxiliary basis
1498 !** First remove all functionals
1499 xc_fun_section => section_vals_get_subs_vals(admm_env%xc_section_aux, "XC_FUNCTIONAL")
1500
1501 !* Overwrite possible shortcut
1502 CALL section_vals_val_set(xc_fun_section, "_SECTION_PARAMETERS_", &
1503 i_val=xc_funct_no_shortcut)
1504
1505 !** Get number of Functionals in the list
1506 ifun = 0
1507 nfun = 0
1508 DO
1509 ifun = ifun + 1
1510 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1511 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1512 nfun = nfun + 1
1513 END DO
1514
1515 ifun = 0
1516 DO ifun = 1, nfun
1517 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=1)
1518 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1519 CALL section_vals_remove_values(xc_fun)
1520 END DO
1521
1522 IF (ASSOCIATED(x_data)) THEN
1523 hfx_potential_type = x_data(1, 1)%potential_parameter%potential_type
1524 hfx_fraction = x_data(1, 1)%general_parameter%fraction
1525 ELSE
1526 cpwarn("ADMM requested without a DFT%XC%HF section. It will be ignored for the SCF.")
1527 admm_env%aux_exch_func = do_admm_aux_exch_func_none
1528 END IF
1529
1530 !in case of no admm exchange corr., no auxiliary exchange functional needed
1531 IF (admm_env%aux_exch_func == do_admm_aux_exch_func_none) THEN
1532 CALL section_vals_val_set(xc_fun_section, "_SECTION_PARAMETERS_", &
1533 i_val=xc_none)
1534 hfx_fraction = 0.0_dp
1535 ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_default) THEN
1536 ! default PBE Functional
1537 !! ** Add functionals evaluated with auxiliary basis
1538 SELECT CASE (hfx_potential_type)
1539 CASE (do_potential_coulomb)
1540 CALL section_vals_val_set(xc_fun_section, "PBE%_SECTION_PARAMETERS_", &
1541 l_val=.true.)
1542 CALL section_vals_val_set(xc_fun_section, "PBE%SCALE_X", &
1543 r_val=-hfx_fraction)
1544 CALL section_vals_val_set(xc_fun_section, "PBE%SCALE_C", &
1545 r_val=0.0_dp)
1546 CASE (do_potential_short)
1547 omega = x_data(1, 1)%potential_parameter%omega
1548 CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1549 l_val=.true.)
1550 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1551 r_val=-hfx_fraction)
1552 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1553 r_val=0.0_dp)
1554 CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1555 r_val=omega)
1556 CASE (do_potential_truncated)
1557 cutoff_radius = x_data(1, 1)%potential_parameter%cutoff_radius
1558 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%_SECTION_PARAMETERS_", &
1559 l_val=.true.)
1560 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1561 r_val=hfx_fraction)
1562 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
1563 r_val=cutoff_radius)
1564 CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1565 l_val=.true.)
1566 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1567 r_val=0.0_dp)
1568 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1569 r_val=-hfx_fraction)
1570 CASE (do_potential_long)
1571 omega = x_data(1, 1)%potential_parameter%omega
1572 CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1573 l_val=.true.)
1574 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1575 r_val=hfx_fraction)
1576 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1577 r_val=-hfx_fraction)
1578 CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1579 r_val=omega)
1580 CASE (do_potential_mix_cl)
1581 omega = x_data(1, 1)%potential_parameter%omega
1582 scale_coulomb = x_data(1, 1)%potential_parameter%scale_coulomb
1583 scale_longrange = x_data(1, 1)%potential_parameter%scale_longrange
1584 CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1585 l_val=.true.)
1586 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1587 r_val=hfx_fraction*scale_longrange)
1588 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1589 r_val=-hfx_fraction*(scale_longrange + scale_coulomb))
1590 CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1591 r_val=omega)
1592 CASE (do_potential_mix_cl_trunc)
1593 omega = x_data(1, 1)%potential_parameter%omega
1594 cutoff_radius = x_data(1, 1)%potential_parameter%cutoff_radius
1595 scale_coulomb = x_data(1, 1)%potential_parameter%scale_coulomb
1596 scale_longrange = x_data(1, 1)%potential_parameter%scale_longrange
1597 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%_SECTION_PARAMETERS_", &
1598 l_val=.true.)
1599 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1600 r_val=hfx_fraction*(scale_longrange + scale_coulomb))
1601 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
1602 r_val=cutoff_radius)
1603 CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1604 l_val=.true.)
1605 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1606 r_val=hfx_fraction*scale_longrange)
1607 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1608 r_val=-hfx_fraction*(scale_longrange + scale_coulomb))
1609 CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1610 r_val=omega)
1611 CASE DEFAULT
1612 cpabort("Unknown potential operator!")
1613 END SELECT
1614
1615 !** Now modify the functionals for the primary basis
1616 xc_fun_section => section_vals_get_subs_vals(admm_env%xc_section_primary, "XC_FUNCTIONAL")
1617 !* Overwrite possible shortcut
1618 CALL section_vals_val_set(xc_fun_section, "_SECTION_PARAMETERS_", &
1619 i_val=xc_funct_no_shortcut)
1620
1621 SELECT CASE (hfx_potential_type)
1622 CASE (do_potential_coulomb)
1623 ifun = 0
1624 funct_found = .false.
1625 DO
1626 ifun = ifun + 1
1627 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1628 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1629 IF (xc_fun%section%name == "PBE") THEN
1630 funct_found = .true.
1631 END IF
1632 END DO
1633 IF (.NOT. funct_found) THEN
1634 CALL section_vals_val_set(xc_fun_section, "PBE%_SECTION_PARAMETERS_", &
1635 l_val=.true.)
1636 CALL section_vals_val_set(xc_fun_section, "PBE%SCALE_X", &
1637 r_val=hfx_fraction)
1638 CALL section_vals_val_set(xc_fun_section, "PBE%SCALE_C", &
1639 r_val=0.0_dp)
1640 ELSE
1641 CALL section_vals_val_get(xc_fun_section, "PBE%SCALE_X", &
1642 r_val=scale_x)
1643 scale_x = scale_x + hfx_fraction
1644 CALL section_vals_val_set(xc_fun_section, "PBE%SCALE_X", &
1645 r_val=scale_x)
1646 END IF
1647 CASE (do_potential_short)
1648 omega = x_data(1, 1)%potential_parameter%omega
1649 ifun = 0
1650 funct_found = .false.
1651 DO
1652 ifun = ifun + 1
1653 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1654 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1655 IF (xc_fun%section%name == "XWPBE") THEN
1656 funct_found = .true.
1657 END IF
1658 END DO
1659 IF (.NOT. funct_found) THEN
1660 CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1661 l_val=.true.)
1662 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1663 r_val=hfx_fraction)
1664 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1665 r_val=0.0_dp)
1666 CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1667 r_val=omega)
1668 ELSE
1669 CALL section_vals_val_get(xc_fun_section, "XWPBE%SCALE_X", &
1670 r_val=scale_x)
1671 scale_x = scale_x + hfx_fraction
1672 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1673 r_val=scale_x)
1674 END IF
1675 CASE (do_potential_long)
1676 omega = x_data(1, 1)%potential_parameter%omega
1677 ifun = 0
1678 funct_found = .false.
1679 DO
1680 ifun = ifun + 1
1681 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1682 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1683 IF (xc_fun%section%name == "XWPBE") THEN
1684 funct_found = .true.
1685 END IF
1686 END DO
1687 IF (.NOT. funct_found) THEN
1688 CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1689 l_val=.true.)
1690 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1691 r_val=-hfx_fraction)
1692 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1693 r_val=hfx_fraction)
1694 CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1695 r_val=omega)
1696 ELSE
1697 CALL section_vals_val_get(xc_fun_section, "XWPBE%SCALE_X", &
1698 r_val=scale_x)
1699 scale_x = scale_x - hfx_fraction
1700 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1701 r_val=scale_x)
1702 CALL section_vals_val_get(xc_fun_section, "XWPBE%SCALE_X0", &
1703 r_val=scale_x)
1704 scale_x = scale_x + hfx_fraction
1705 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1706 r_val=scale_x)
1707
1708 CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1709 r_val=omega)
1710 END IF
1711 CASE (do_potential_truncated)
1712 cutoff_radius = x_data(1, 1)%potential_parameter%cutoff_radius
1713 ifun = 0
1714 funct_found = .false.
1715 DO
1716 ifun = ifun + 1
1717 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1718 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1719 IF (xc_fun%section%name == "PBE_HOLE_T_C_LR") THEN
1720 funct_found = .true.
1721 END IF
1722 END DO
1723 IF (.NOT. funct_found) THEN
1724 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%_SECTION_PARAMETERS_", &
1725 l_val=.true.)
1726 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1727 r_val=-hfx_fraction)
1728 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
1729 r_val=cutoff_radius)
1730 ELSE
1731 CALL section_vals_val_get(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1732 r_val=scale_x)
1733 scale_x = scale_x - hfx_fraction
1734 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1735 r_val=scale_x)
1736 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
1737 r_val=cutoff_radius)
1738 END IF
1739 ifun = 0
1740 funct_found = .false.
1741 DO
1742 ifun = ifun + 1
1743 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1744 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1745 IF (xc_fun%section%name == "XWPBE") THEN
1746 funct_found = .true.
1747 END IF
1748 END DO
1749 IF (.NOT. funct_found) THEN
1750 CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1751 l_val=.true.)
1752 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1753 r_val=hfx_fraction)
1754 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1755 r_val=0.0_dp)
1756
1757 ELSE
1758 CALL section_vals_val_get(xc_fun_section, "XWPBE%SCALE_X0", &
1759 r_val=scale_x)
1760 scale_x = scale_x + hfx_fraction
1761 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1762 r_val=scale_x)
1763 END IF
1764 CASE (do_potential_mix_cl_trunc)
1765 cutoff_radius = x_data(1, 1)%potential_parameter%cutoff_radius
1766 omega = x_data(1, 1)%potential_parameter%omega
1767 scale_coulomb = x_data(1, 1)%potential_parameter%scale_coulomb
1768 scale_longrange = x_data(1, 1)%potential_parameter%scale_longrange
1769 ifun = 0
1770 funct_found = .false.
1771 DO
1772 ifun = ifun + 1
1773 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1774 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1775 IF (xc_fun%section%name == "PBE_HOLE_T_C_LR") THEN
1776 funct_found = .true.
1777 END IF
1778 END DO
1779 IF (.NOT. funct_found) THEN
1780 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%_SECTION_PARAMETERS_", &
1781 l_val=.true.)
1782 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1783 r_val=-hfx_fraction*(scale_coulomb + scale_longrange))
1784 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
1785 r_val=cutoff_radius)
1786
1787 ELSE
1788 CALL section_vals_val_get(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1789 r_val=scale_x)
1790 scale_x = scale_x - hfx_fraction*(scale_coulomb + scale_longrange)
1791 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1792 r_val=scale_x)
1793 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
1794 r_val=cutoff_radius)
1795 END IF
1796 ifun = 0
1797 funct_found = .false.
1798 DO
1799 ifun = ifun + 1
1800 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1801 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1802 IF (xc_fun%section%name == "XWPBE") THEN
1803 funct_found = .true.
1804 END IF
1805 END DO
1806 IF (.NOT. funct_found) THEN
1807 CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1808 l_val=.true.)
1809 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1810 r_val=hfx_fraction*(scale_coulomb + scale_longrange))
1811 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1812 r_val=-hfx_fraction*scale_longrange)
1813 CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1814 r_val=omega)
1815
1816 ELSE
1817 CALL section_vals_val_get(xc_fun_section, "XWPBE%SCALE_X0", &
1818 r_val=scale_x)
1819 scale_x = scale_x + hfx_fraction*(scale_coulomb + scale_longrange)
1820 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1821 r_val=scale_x)
1822 CALL section_vals_val_get(xc_fun_section, "XWPBE%SCALE_X", &
1823 r_val=scale_x)
1824 scale_x = scale_x - hfx_fraction*scale_longrange
1825 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1826 r_val=scale_x)
1827
1828 CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1829 r_val=omega)
1830 END IF
1831 CASE (do_potential_mix_cl)
1832 omega = x_data(1, 1)%potential_parameter%omega
1833 scale_coulomb = x_data(1, 1)%potential_parameter%scale_coulomb
1834 scale_longrange = x_data(1, 1)%potential_parameter%scale_longrange
1835 ifun = 0
1836 funct_found = .false.
1837 DO
1838 ifun = ifun + 1
1839 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1840 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1841 IF (xc_fun%section%name == "XWPBE") THEN
1842 funct_found = .true.
1843 END IF
1844 END DO
1845 IF (.NOT. funct_found) THEN
1846 CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1847 l_val=.true.)
1848 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1849 r_val=hfx_fraction*(scale_coulomb + scale_longrange))
1850 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1851 r_val=-hfx_fraction*scale_longrange)
1852 CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1853 r_val=omega)
1854
1855 ELSE
1856 CALL section_vals_val_get(xc_fun_section, "XWPBE%SCALE_X0", &
1857 r_val=scale_x)
1858 scale_x = scale_x + hfx_fraction*(scale_coulomb + scale_longrange)
1859 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1860 r_val=scale_x)
1861
1862 CALL section_vals_val_get(xc_fun_section, "XWPBE%SCALE_X", &
1863 r_val=scale_x)
1864 scale_x = scale_x - hfx_fraction*scale_longrange
1865 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1866 r_val=scale_x)
1867
1868 CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1869 r_val=omega)
1870 END IF
1871 END SELECT
1872 ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_default_libxc) THEN
1873 ! default PBE Functional
1874 !! ** Add functionals evaluated with auxiliary basis
1875#if defined (__LIBXC)
1876 SELECT CASE (hfx_potential_type)
1877 CASE (do_potential_coulomb)
1878 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
1879 l_val=.true.)
1880 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
1881 r_val=-hfx_fraction)
1882 CASE (do_potential_short)
1883 omega = x_data(1, 1)%potential_parameter%omega
1884 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
1885 l_val=.true.)
1886 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
1887 r_val=-hfx_fraction)
1888 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
1889 r_val=omega)
1890 CASE (do_potential_truncated)
1891 cutoff_radius = x_data(1, 1)%potential_parameter%cutoff_radius
1892 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%_SECTION_PARAMETERS_", &
1893 l_val=.true.)
1894 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1895 r_val=hfx_fraction)
1896 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
1897 r_val=cutoff_radius)
1898 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
1899 l_val=.true.)
1900 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
1901 r_val=-hfx_fraction)
1902 CASE (do_potential_long)
1903 omega = x_data(1, 1)%potential_parameter%omega
1904 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
1905 l_val=.true.)
1906 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
1907 r_val=hfx_fraction)
1908 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
1909 r_val=omega)
1910 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
1911 l_val=.true.)
1912 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
1913 r_val=-hfx_fraction)
1914 CASE (do_potential_mix_cl)
1915 omega = x_data(1, 1)%potential_parameter%omega
1916 scale_coulomb = x_data(1, 1)%potential_parameter%scale_coulomb
1917 scale_longrange = x_data(1, 1)%potential_parameter%scale_longrange
1918 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
1919 l_val=.true.)
1920 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
1921 r_val=hfx_fraction*scale_longrange)
1922 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
1923 r_val=omega)
1924 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
1925 l_val=.true.)
1926 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
1927 r_val=-hfx_fraction*(scale_longrange + scale_coulomb))
1928 CASE (do_potential_mix_cl_trunc)
1929 omega = x_data(1, 1)%potential_parameter%omega
1930 cutoff_radius = x_data(1, 1)%potential_parameter%cutoff_radius
1931 scale_coulomb = x_data(1, 1)%potential_parameter%scale_coulomb
1932 scale_longrange = x_data(1, 1)%potential_parameter%scale_longrange
1933 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%_SECTION_PARAMETERS_", &
1934 l_val=.true.)
1935 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1936 r_val=hfx_fraction*(scale_longrange + scale_coulomb))
1937 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
1938 r_val=cutoff_radius)
1939 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
1940 l_val=.true.)
1941 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
1942 r_val=hfx_fraction*scale_longrange)
1943 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
1944 r_val=omega)
1945 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
1946 l_val=.true.)
1947 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
1948 r_val=-hfx_fraction*(scale_longrange + scale_coulomb))
1949 CASE DEFAULT
1950 cpabort("Unknown potential operator!")
1951 END SELECT
1952
1953 !** Now modify the functionals for the primary basis
1954 xc_fun_section => section_vals_get_subs_vals(admm_env%xc_section_primary, "XC_FUNCTIONAL")
1955 !* Overwrite possible shortcut
1956 CALL section_vals_val_set(xc_fun_section, "_SECTION_PARAMETERS_", &
1957 i_val=xc_funct_no_shortcut)
1958
1959 SELECT CASE (hfx_potential_type)
1960 CASE (do_potential_coulomb)
1961 ifun = 0
1962 funct_found = .false.
1963 DO
1964 ifun = ifun + 1
1965 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1966 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1967 IF (xc_fun%section%name == "GGA_X_PBE") THEN
1968 funct_found = .true.
1969 END IF
1970 END DO
1971 IF (.NOT. funct_found) THEN
1972 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
1973 l_val=.true.)
1974 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
1975 r_val=hfx_fraction)
1976 ELSE
1977 CALL section_vals_val_get(xc_fun_section, "GGA_X_PBE%SCALE", &
1978 r_val=scale_x)
1979 scale_x = scale_x + hfx_fraction
1980 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
1981 r_val=scale_x)
1982 END IF
1983 CASE (do_potential_short)
1984 omega = x_data(1, 1)%potential_parameter%omega
1985 ifun = 0
1986 funct_found = .false.
1987 DO
1988 ifun = ifun + 1
1989 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1990 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1991 IF (xc_fun%section%name == "GGA_X_WPBEH") THEN
1992 funct_found = .true.
1993 END IF
1994 END DO
1995 IF (.NOT. funct_found) THEN
1996 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
1997 l_val=.true.)
1998 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
1999 r_val=hfx_fraction)
2000 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
2001 r_val=omega)
2002 ELSE
2003 CALL section_vals_val_get(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2004 r_val=scale_x)
2005 scale_x = scale_x + hfx_fraction
2006 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2007 r_val=scale_x)
2008 END IF
2009 CASE (do_potential_long)
2010 omega = x_data(1, 1)%potential_parameter%omega
2011 ifun = 0
2012 funct_found = .false.
2013 DO
2014 ifun = ifun + 1
2015 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2016 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2017 IF (xc_fun%section%name == "GGA_X_WPBEH") THEN
2018 funct_found = .true.
2019 END IF
2020 END DO
2021 IF (.NOT. funct_found) THEN
2022 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
2023 l_val=.true.)
2024 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2025 r_val=-hfx_fraction)
2026 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
2027 r_val=omega)
2028 ELSE
2029 CALL section_vals_val_get(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2030 r_val=scale_x)
2031 scale_x = scale_x - hfx_fraction
2032 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2033 r_val=scale_x)
2034
2035 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
2036 r_val=omega)
2037 END IF
2038 ifun = 0
2039 funct_found = .false.
2040 DO
2041 ifun = ifun + 1
2042 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2043 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2044 IF (xc_fun%section%name == "GGA_X_PBE") THEN
2045 funct_found = .true.
2046 END IF
2047 END DO
2048 IF (.NOT. funct_found) THEN
2049 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
2050 l_val=.true.)
2051 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
2052 r_val=hfx_fraction)
2053 ELSE
2054 CALL section_vals_val_get(xc_fun_section, "GGA_X_PBE%SCALE", &
2055 r_val=scale_x)
2056 scale_x = scale_x + hfx_fraction
2057 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
2058 r_val=scale_x)
2059 END IF
2060 CASE (do_potential_truncated)
2061 cutoff_radius = x_data(1, 1)%potential_parameter%cutoff_radius
2062 ifun = 0
2063 funct_found = .false.
2064 DO
2065 ifun = ifun + 1
2066 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2067 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2068 IF (xc_fun%section%name == "PBE_HOLE_T_C_LR") THEN
2069 funct_found = .true.
2070 END IF
2071 END DO
2072 IF (.NOT. funct_found) THEN
2073 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%_SECTION_PARAMETERS_", &
2074 l_val=.true.)
2075 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
2076 r_val=-hfx_fraction)
2077 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
2078 r_val=cutoff_radius)
2079
2080 ELSE
2081 CALL section_vals_val_get(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
2082 r_val=scale_x)
2083 scale_x = scale_x - hfx_fraction
2084 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
2085 r_val=scale_x)
2086 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
2087 r_val=cutoff_radius)
2088 END IF
2089 ifun = 0
2090 funct_found = .false.
2091 DO
2092 ifun = ifun + 1
2093 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2094 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2095 IF (xc_fun%section%name == "GGA_X_PBE") THEN
2096 funct_found = .true.
2097 END IF
2098 END DO
2099 IF (.NOT. funct_found) THEN
2100 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
2101 l_val=.true.)
2102 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
2103 r_val=hfx_fraction)
2104
2105 ELSE
2106 CALL section_vals_val_get(xc_fun_section, "GGA_X_PBE%SCALE", &
2107 r_val=scale_x)
2108 scale_x = scale_x + hfx_fraction
2109 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
2110 r_val=scale_x)
2111 END IF
2112 CASE (do_potential_mix_cl_trunc)
2113 cutoff_radius = x_data(1, 1)%potential_parameter%cutoff_radius
2114 omega = x_data(1, 1)%potential_parameter%omega
2115 scale_coulomb = x_data(1, 1)%potential_parameter%scale_coulomb
2116 scale_longrange = x_data(1, 1)%potential_parameter%scale_longrange
2117 ifun = 0
2118 funct_found = .false.
2119 DO
2120 ifun = ifun + 1
2121 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2122 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2123 IF (xc_fun%section%name == "PBE_HOLE_T_C_LR") THEN
2124 funct_found = .true.
2125 END IF
2126 END DO
2127 IF (.NOT. funct_found) THEN
2128 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%_SECTION_PARAMETERS_", &
2129 l_val=.true.)
2130 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
2131 r_val=-hfx_fraction*(scale_coulomb + scale_longrange))
2132 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
2133 r_val=cutoff_radius)
2134
2135 ELSE
2136 CALL section_vals_val_get(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
2137 r_val=scale_x)
2138 scale_x = scale_x - hfx_fraction*(scale_coulomb + scale_longrange)
2139 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
2140 r_val=scale_x)
2141 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
2142 r_val=cutoff_radius)
2143 END IF
2144 ifun = 0
2145 funct_found = .false.
2146 DO
2147 ifun = ifun + 1
2148 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2149 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2150 IF (xc_fun%section%name == "GGA_X_WPBEH") THEN
2151 funct_found = .true.
2152 END IF
2153 END DO
2154 IF (.NOT. funct_found) THEN
2155 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
2156 l_val=.true.)
2157 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2158 r_val=-hfx_fraction*scale_longrange)
2159 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
2160 r_val=omega)
2161
2162 ELSE
2163 CALL section_vals_val_get(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2164 r_val=scale_x)
2165 scale_x = scale_x - hfx_fraction*scale_longrange
2166 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2167 r_val=scale_x)
2168
2169 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
2170 r_val=omega)
2171 END IF
2172 ifun = 0
2173 funct_found = .false.
2174 DO
2175 ifun = ifun + 1
2176 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2177 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2178 IF (xc_fun%section%name == "GGA_X_PBE") THEN
2179 funct_found = .true.
2180 END IF
2181 END DO
2182 IF (.NOT. funct_found) THEN
2183 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
2184 l_val=.true.)
2185 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
2186 r_val=hfx_fraction*(scale_coulomb + scale_longrange))
2187 ELSE
2188 CALL section_vals_val_get(xc_fun_section, "GGA_X_PBE%SCALE", &
2189 r_val=scale_x)
2190 scale_x = scale_x + hfx_fraction*(scale_coulomb + scale_longrange)
2191 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
2192 r_val=scale_x)
2193 END IF
2194 CASE (do_potential_mix_cl)
2195 omega = x_data(1, 1)%potential_parameter%omega
2196 scale_coulomb = x_data(1, 1)%potential_parameter%scale_coulomb
2197 scale_longrange = x_data(1, 1)%potential_parameter%scale_longrange
2198 ifun = 0
2199 funct_found = .false.
2200 DO
2201 ifun = ifun + 1
2202 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2203 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2204 IF (xc_fun%section%name == "GGA_X_WPBEH") THEN
2205 funct_found = .true.
2206 END IF
2207 END DO
2208 IF (.NOT. funct_found) THEN
2209 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
2210 l_val=.true.)
2211 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2212 r_val=-hfx_fraction*scale_longrange)
2213 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
2214 r_val=omega)
2215
2216 ELSE
2217 CALL section_vals_val_get(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2218 r_val=scale_x)
2219 scale_x = scale_x - hfx_fraction*scale_longrange
2220 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2221 r_val=scale_x)
2222
2223 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
2224 r_val=omega)
2225 END IF
2226 ifun = 0
2227 funct_found = .false.
2228 DO
2229 ifun = ifun + 1
2230 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2231 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2232 IF (xc_fun%section%name == "GGA_X_PBE") THEN
2233 funct_found = .true.
2234 END IF
2235 END DO
2236 IF (.NOT. funct_found) THEN
2237 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
2238 l_val=.true.)
2239 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
2240 r_val=hfx_fraction*(scale_coulomb + scale_longrange))
2241 ELSE
2242 CALL section_vals_val_get(xc_fun_section, "GGA_X_PBE%SCALE", &
2243 r_val=scale_x)
2244 scale_x = scale_x + hfx_fraction*(scale_coulomb + scale_longrange)
2245 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
2246 r_val=scale_x)
2247 END IF
2248 END SELECT
2249#else
2250 CALL cp_abort(__location__, "In order use a LibXC-based ADMM "// &
2251 "exchange correction functionals, you have to compile and link against LibXC!")
2252#endif
2253
2254 ! PBEX (always bare form), OPTX and Becke88 functional
2255 ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_pbex .OR. &
2256 admm_env%aux_exch_func == do_admm_aux_exch_func_opt .OR. &
2257 admm_env%aux_exch_func == do_admm_aux_exch_func_bee) THEN
2258 IF (admm_env%aux_exch_func == do_admm_aux_exch_func_pbex) THEN
2259 name_x_func = 'PBE'
2260 ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_opt) THEN
2261 name_x_func = 'OPTX'
2262 ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_bee) THEN
2263 name_x_func = 'BECKE88'
2264 END IF
2265 !primary basis
2266 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%_SECTION_PARAMETERS_", &
2267 l_val=.true.)
2268 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%SCALE_X", &
2269 r_val=-hfx_fraction)
2270
2271 IF (admm_env%aux_exch_func == do_admm_aux_exch_func_pbex) THEN
2272 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%SCALE_C", r_val=0.0_dp)
2273 END IF
2274
2275 IF (admm_env%aux_exch_func == do_admm_aux_exch_func_opt) THEN
2276 IF (admm_env%aux_exch_func_param) THEN
2277 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%A1", &
2278 r_val=admm_env%aux_x_param(1))
2279 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%A2", &
2280 r_val=admm_env%aux_x_param(2))
2281 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%GAMMA", &
2282 r_val=admm_env%aux_x_param(3))
2283 END IF
2284 END IF
2285
2286 !** Now modify the functionals for the primary basis
2287 xc_fun_section => section_vals_get_subs_vals(admm_env%xc_section_primary, "XC_FUNCTIONAL")
2288 !* Overwrite possible L")
2289 !* Overwrite possible shortcut
2290 CALL section_vals_val_set(xc_fun_section, "_SECTION_PARAMETERS_", &
2291 i_val=xc_funct_no_shortcut)
2292
2293 ifun = 0
2294 funct_found = .false.
2295 DO
2296 ifun = ifun + 1
2297 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2298 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2299 IF (xc_fun%section%name == trim(name_x_func)) THEN
2300 funct_found = .true.
2301 END IF
2302 END DO
2303 IF (.NOT. funct_found) THEN
2304 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%_SECTION_PARAMETERS_", &
2305 l_val=.true.)
2306 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%SCALE_X", &
2307 r_val=hfx_fraction)
2308 IF (admm_env%aux_exch_func == do_admm_aux_exch_func_pbex) THEN
2309 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%SCALE_C", &
2310 r_val=0.0_dp)
2311 ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_opt) THEN
2312 IF (admm_env%aux_exch_func_param) THEN
2313 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%A1", &
2314 r_val=admm_env%aux_x_param(1))
2315 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%A2", &
2316 r_val=admm_env%aux_x_param(2))
2317 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%GAMMA", &
2318 r_val=admm_env%aux_x_param(3))
2319 END IF
2320 END IF
2321
2322 ELSE
2323 CALL section_vals_val_get(xc_fun_section, trim(name_x_func)//"%SCALE_X", &
2324 r_val=scale_x)
2325 scale_x = scale_x + hfx_fraction
2326 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%SCALE_X", &
2327 r_val=scale_x)
2328 IF (admm_env%aux_exch_func == do_admm_aux_exch_func_opt) THEN
2329 cpassert(.NOT. admm_env%aux_exch_func_param)
2330 END IF
2331 END IF
2332
2333 ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_pbex_libxc .OR. &
2334 admm_env%aux_exch_func == do_admm_aux_exch_func_opt_libxc .OR. &
2335 admm_env%aux_exch_func == do_admm_aux_exch_func_sx_libxc .OR. &
2336 admm_env%aux_exch_func == do_admm_aux_exch_func_bee_libxc) THEN
2337#if defined(__LIBXC)
2338 IF (admm_env%aux_exch_func == do_admm_aux_exch_func_pbex_libxc) THEN
2339 name_x_func = 'GGA_X_PBE'
2340 ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_opt_libxc) THEN
2341 name_x_func = 'GGA_X_OPTX'
2342 ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_bee_libxc) THEN
2343 name_x_func = 'GGA_X_B88'
2344 ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_sx_libxc) THEN
2345 name_x_func = 'LDA_X'
2346 END IF
2347 !primary basis
2348 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%_SECTION_PARAMETERS_", &
2349 l_val=.true.)
2350 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%SCALE", &
2351 r_val=-hfx_fraction)
2352
2353 IF (admm_env%aux_exch_func == do_admm_aux_exch_func_opt_libxc) THEN
2354 IF (admm_env%aux_exch_func_param) THEN
2355 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%_A", &
2356 r_val=admm_env%aux_x_param(1))
2357 ! LibXC rescales the second parameter of the OPTX functional (see documentation there)
2358 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%_B", &
2359 r_val=admm_env%aux_x_param(2)/x_factor_c)
2360 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%_GAMMA", &
2361 r_val=admm_env%aux_x_param(3))
2362 END IF
2363 END IF
2364
2365 !** Now modify the functionals for the primary basis
2366 xc_fun_section => section_vals_get_subs_vals(admm_env%xc_section_primary, "XC_FUNCTIONAL")
2367 !* Overwrite possible L")
2368 !* Overwrite possible shortcut
2369 CALL section_vals_val_set(xc_fun_section, "_SECTION_PARAMETERS_", &
2370 i_val=xc_funct_no_shortcut)
2371
2372 ifun = 0
2373 funct_found = .false.
2374 DO
2375 ifun = ifun + 1
2376 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2377 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2378 IF (xc_fun%section%name == trim(name_x_func)) THEN
2379 funct_found = .true.
2380 END IF
2381 END DO
2382 IF (.NOT. funct_found) THEN
2383 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%_SECTION_PARAMETERS_", &
2384 l_val=.true.)
2385 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%SCALE", &
2386 r_val=hfx_fraction)
2387 IF (admm_env%aux_exch_func == do_admm_aux_exch_func_opt_libxc) THEN
2388 IF (admm_env%aux_exch_func_param) THEN
2389 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%_A", &
2390 r_val=admm_env%aux_x_param(1))
2391 ! LibXC rescales the second parameter of the OPTX functional (see documentation there)
2392 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%_B", &
2393 r_val=admm_env%aux_x_param(2)/x_factor_c)
2394 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%_GAMMA", &
2395 r_val=admm_env%aux_x_param(3))
2396 END IF
2397 END IF
2398
2399 ELSE
2400 CALL section_vals_val_get(xc_fun_section, trim(name_x_func)//"%SCALE", &
2401 r_val=scale_x)
2402 scale_x = scale_x + hfx_fraction
2403 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%SCALE", &
2404 r_val=scale_x)
2405 IF (admm_env%aux_exch_func == do_admm_aux_exch_func_opt_libxc) THEN
2406 cpassert(.NOT. admm_env%aux_exch_func_param)
2407 END IF
2408 END IF
2409#else
2410 CALL cp_abort(__location__, "In order use a LibXC-based ADMM "// &
2411 "exchange correction functionals, you have to compile and link against LibXC!")
2412#endif
2413
2414 ELSE
2415 cpabort("Unknown exchange correction functional!")
2416 END IF
2417
2418 IF (debug_functional) THEN
2419 iounit = cp_logger_get_default_io_unit(logger)
2420 IF (iounit > 0) THEN
2421 WRITE (iounit, "(A)") " ADMM Primary Basis Set Functional"
2422 END IF
2423 xc_fun_section => section_vals_get_subs_vals(admm_env%xc_section_primary, "XC_FUNCTIONAL")
2424 ifun = 0
2425 funct_found = .false.
2426 DO
2427 ifun = ifun + 1
2428 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2429 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2430
2431 scale_x = -1000.0_dp
2432 IF (xc_fun%section%name /= "LYP" .AND. xc_fun%section%name /= "VWN") THEN
2433 CALL section_vals_val_get(xc_fun, "SCALE_X", r_val=scale_x)
2434 END IF
2435 IF (xc_fun%section%name == "XWPBE") THEN
2436 CALL section_vals_val_get(xc_fun, "SCALE_X0", r_val=hfx_fraction)
2437 IF (iounit > 0) THEN
2438 WRITE (iounit, "(T5,A,T25,2F10.3)") trim(xc_fun%section%name), scale_x, hfx_fraction
2439 END IF
2440 ELSE
2441 IF (iounit > 0) THEN
2442 WRITE (iounit, "(T5,A,T25,F10.3)") trim(xc_fun%section%name), scale_x
2443 END IF
2444 END IF
2445 END DO
2446
2447 IF (iounit > 0) THEN
2448 WRITE (iounit, "(A)") " Auxiliary Basis Set Functional"
2449 END IF
2450 xc_fun_section => section_vals_get_subs_vals(admm_env%xc_section_aux, "XC_FUNCTIONAL")
2451 ifun = 0
2452 funct_found = .false.
2453 DO
2454 ifun = ifun + 1
2455 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2456 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2457 scale_x = -1000.0_dp
2458 IF (xc_fun%section%name /= "LYP" .AND. xc_fun%section%name /= "VWN") THEN
2459 CALL section_vals_val_get(xc_fun, "SCALE_X", r_val=scale_x)
2460 END IF
2461 IF (xc_fun%section%name == "XWPBE") THEN
2462 CALL section_vals_val_get(xc_fun, "SCALE_X0", r_val=hfx_fraction)
2463 IF (iounit > 0) THEN
2464 WRITE (iounit, "(T5,A,T25,2F10.3)") trim(xc_fun%section%name), scale_x, hfx_fraction
2465 END IF
2466 ELSE
2467 IF (iounit > 0) THEN
2468 WRITE (iounit, "(T5,A,T25,F10.3)") trim(xc_fun%section%name), scale_x
2469 END IF
2470 END IF
2471 END DO
2472 END IF
2473
2474 END SUBROUTINE create_admm_xc_section
2475
2476! **************************************************************************************************
2477!> \brief Add the hfx contributions to the Hamiltonian
2478!>
2479!> \param matrix_ks Kohn-Sham matrix (updated on exit)
2480!> \param rho_ao electron density expressed in terms of atomic orbitals
2481!> \param qs_env Quickstep environment
2482!> \param update_energy whether to update energy (default: yes)
2483!> \param recalc_integrals whether to recalculate integrals (default: value of HF%TREAT_LSD_IN_CORE)
2484!> \param external_hfx_sections ...
2485!> \param external_x_data ...
2486!> \param external_para_env ...
2487!> \note
2488!> Simplified version of subroutine hfx_ks_matrix()
2489! **************************************************************************************************
2490 SUBROUTINE tddft_hfx_matrix(matrix_ks, rho_ao, qs_env, update_energy, recalc_integrals, &
2491 external_hfx_sections, external_x_data, external_para_env)
2492 TYPE(dbcsr_p_type), DIMENSION(:), INTENT(INOUT), &
2493 TARGET :: matrix_ks, rho_ao
2494 TYPE(qs_environment_type), POINTER :: qs_env
2495 LOGICAL, INTENT(IN), OPTIONAL :: update_energy, recalc_integrals
2496 TYPE(section_vals_type), OPTIONAL, POINTER :: external_hfx_sections
2497 TYPE(hfx_type), DIMENSION(:, :), OPTIONAL, TARGET :: external_x_data
2498 TYPE(mp_para_env_type), OPTIONAL, POINTER :: external_para_env
2499
2500 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddft_hfx_matrix'
2501
2502 INTEGER :: handle, irep, ispin, mspin, n_rep_hf, &
2503 nspins
2504 LOGICAL :: distribute_fock_matrix, &
2505 hfx_treat_lsd_in_core, &
2506 my_update_energy, s_mstruct_changed
2507 REAL(kind=dp) :: eh1, ehfx
2508 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks_kp, rho_ao_kp
2509 TYPE(dft_control_type), POINTER :: dft_control
2510 TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data
2511 TYPE(mp_para_env_type), POINTER :: para_env
2512 TYPE(qs_energy_type), POINTER :: energy
2513 TYPE(section_vals_type), POINTER :: hfx_sections, input
2514
2515 CALL timeset(routinen, handle)
2516
2517 NULLIFY (dft_control, hfx_sections, input, para_env, matrix_ks_kp, rho_ao_kp)
2518
2519 CALL get_qs_env(qs_env=qs_env, &
2520 dft_control=dft_control, &
2521 energy=energy, &
2522 input=input, &
2523 para_env=para_env, &
2524 s_mstruct_changed=s_mstruct_changed, &
2525 x_data=x_data)
2526
2527 ! This should probably be the HF section from the TDDFPT XC section!
2528 hfx_sections => section_vals_get_subs_vals(input, "DFT%XC%HF")
2529
2530 IF (PRESENT(external_hfx_sections)) hfx_sections => external_hfx_sections
2531 IF (PRESENT(external_x_data)) x_data => external_x_data
2532 IF (PRESENT(external_para_env)) para_env => external_para_env
2533
2534 my_update_energy = .true.
2535 IF (PRESENT(update_energy)) my_update_energy = update_energy
2536
2537 IF (PRESENT(recalc_integrals)) s_mstruct_changed = recalc_integrals
2538
2539 cpassert(dft_control%nimages == 1)
2540 nspins = dft_control%nspins
2541
2542 CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf)
2543 CALL section_vals_val_get(hfx_sections, "TREAT_LSD_IN_CORE", l_val=hfx_treat_lsd_in_core, &
2544 i_rep_section=1)
2545
2546 CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf)
2547 distribute_fock_matrix = .true.
2548
2549 mspin = 1
2550 IF (hfx_treat_lsd_in_core) mspin = nspins
2551
2552 matrix_ks_kp(1:nspins, 1:1) => matrix_ks(1:nspins)
2553 rho_ao_kp(1:nspins, 1:1) => rho_ao(1:nspins)
2554
2555 DO irep = 1, n_rep_hf
2556 ! the real hfx calulation
2557 ehfx = 0.0_dp
2558
2559 IF (x_data(irep, 1)%do_hfx_ri) THEN
2560 CALL hfx_ri_update_ks(qs_env, x_data(irep, 1)%ri_data, matrix_ks_kp, ehfx, &
2561 rho_ao=rho_ao_kp, geometry_did_change=s_mstruct_changed, &
2562 nspins=nspins, hf_fraction=x_data(irep, 1)%general_parameter%fraction)
2563
2564 ELSE
2565 DO ispin = 1, mspin
2566 CALL integrate_four_center(qs_env, x_data, matrix_ks_kp, eh1, rho_ao_kp, hfx_sections, para_env, &
2567 s_mstruct_changed, irep, distribute_fock_matrix, ispin=ispin)
2568 ehfx = ehfx + eh1
2569 END DO
2570 END IF
2571 END DO
2572 IF (my_update_energy) energy%ex = ehfx
2573
2574 CALL timestop(handle)
2575 END SUBROUTINE tddft_hfx_matrix
2576
2577END 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:2535
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:3864
admm_types
Types and set/get functions for auxiliary density matrix methods.
Definition admm_types.F:15
admm_types::get_admm_env
subroutine, public get_admm_env(admm_env, mo_derivs_aux_fit, mos_aux_fit, sab_aux_fit, sab_aux_fit_asymm, sab_aux_fit_vs_orb, matrix_s_aux_fit, matrix_s_aux_fit_kp, matrix_s_aux_fit_vs_orb, matrix_s_aux_fit_vs_orb_kp, task_list_aux_fit, matrix_ks_aux_fit, matrix_ks_aux_fit_kp, matrix_ks_aux_fit_im, matrix_ks_aux_fit_dft, matrix_ks_aux_fit_hfx, matrix_ks_aux_fit_dft_kp, matrix_ks_aux_fit_hfx_kp, rho_aux_fit, rho_aux_fit_buffer, admm_dm)
Get routine for the ADMM env.
Definition admm_types.F:599
admm_types::set_admm_env
subroutine, public set_admm_env(admm_env, mo_derivs_aux_fit, mos_aux_fit, sab_aux_fit, sab_aux_fit_asymm, sab_aux_fit_vs_orb, matrix_s_aux_fit, matrix_s_aux_fit_kp, matrix_s_aux_fit_vs_orb, matrix_s_aux_fit_vs_orb_kp, task_list_aux_fit, matrix_ks_aux_fit, matrix_ks_aux_fit_kp, matrix_ks_aux_fit_im, matrix_ks_aux_fit_dft, matrix_ks_aux_fit_hfx, matrix_ks_aux_fit_dft_kp, matrix_ks_aux_fit_hfx_kp, rho_aux_fit, rho_aux_fit_buffer, admm_dm)
Set routine for the ADMM env.
Definition admm_types.F:683
admm_types::admm_env_create
subroutine, public admm_env_create(admm_env, admm_control, mos, para_env, natoms, nao_aux_fit, blacs_env_ext)
creates ADMM environment, initializes the basic types
Definition admm_types.F:220
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
basis_set_container_types
Definition basis_set_container_types.F:13
basis_set_container_types::add_basis_set_to_container
subroutine, public add_basis_set_to_container(container, basis_set, basis_set_type)
...
Definition basis_set_container_types.F:161
basis_set_types
Definition basis_set_types.F:15
basis_set_types::get_gto_basis_set
subroutine, public get_gto_basis_set(gto_basis_set, name, aliases, norm_type, kind_radius, ncgf, nset, nsgf, cgf_symbol, sgf_symbol, norm_cgf, set_radius, lmax, lmin, lx, ly, lz, m, ncgf_set, npgf, nsgf_set, nshell, cphi, pgf_radius, sphi, scon, zet, first_cgf, first_sgf, l, last_cgf, last_sgf, n, gcc, maxco, maxl, maxpgf, maxsgf_set, maxshell, maxso, nco_sum, npgf_sum, nshell_sum, maxder, short_kind_radius, npgf_seg_sum, ccon)
...
Definition basis_set_types.F:643
basis_set_types::copy_gto_basis_set
subroutine, public copy_gto_basis_set(basis_set_in, basis_set_out)
...
Definition basis_set_types.F:215
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cell_types::plane_distance
real(kind=dp) function, public plane_distance(h, k, l, cell)
Calculate the distance between two lattice planes as defined by a triple of Miller indices (hkl).
Definition cell_types.F:301
cp_blacs_env
methods related to the blacs parallel environment
Definition cp_blacs_env.F:15
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition cp_control_types.F:12
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_api::dbcsr_copy
subroutine, public dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
...
Definition cp_dbcsr_api.F:371
cp_dbcsr_api::dbcsr_init_p
subroutine, public dbcsr_init_p(matrix)
...
Definition cp_dbcsr_api.F:207
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1204
cp_dbcsr_api::dbcsr_add
subroutine, public dbcsr_add(matrix_a, matrix_b, alpha_scalar, beta_scalar)
...
Definition cp_dbcsr_api.F:254
cp_dbcsr_cp2k_link
Routines that link DBCSR and CP2K concepts together.
Definition cp_dbcsr_cp2k_link.F:14
cp_dbcsr_cp2k_link::cp_dbcsr_alloc_block_from_nbl
subroutine, public cp_dbcsr_alloc_block_from_nbl(matrix, sab_orb, desymmetrize)
allocate the blocks of a dbcsr based on the neighbor list
Definition cp_dbcsr_cp2k_link.F:445
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_dbcsr_operations::cp_dbcsr_m_by_n_from_row_template
subroutine, public cp_dbcsr_m_by_n_from_row_template(matrix, template, n, sym)
Utility function to create dbcsr matrix, m x n matrix (n arbitrary) with the same processor grid and ...
Definition cp_dbcsr_operations.F:935
cp_fm_pool_types
pool for for elements that are retained and released
Definition cp_fm_pool_types.F:14
cp_fm_struct
represent the structure of a full matrix
Definition cp_fm_struct.F:14
cp_fm_struct::cp_fm_struct_create
subroutine, public cp_fm_struct_create(fmstruct, para_env, context, nrow_global, ncol_global, nrow_block, ncol_block, descriptor, first_p_pos, local_leading_dimension, template_fmstruct, square_blocks, force_block)
allocates and initializes a full matrix structure
Definition cp_fm_struct.F:132
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition cp_fm_struct.F:355
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
cp_fm_types::cp_fm_get_info
subroutine, public cp_fm_get_info(matrix, name, nrow_global, ncol_global, nrow_block, ncol_block, nrow_local, ncol_local, row_indices, col_indices, local_data, context, nrow_locals, ncol_locals, matrix_struct, para_env)
returns all kind of information about the full matrix
Definition cp_fm_types.F:1038
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, nrow, ncol, set_zero)
creates a new full matrix with the given structure
Definition cp_fm_types.F:165
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_logger_get_default_io_unit
integer function, public cp_logger_get_default_io_unit(logger)
returns the unit nr for the ionode (-1 on all other processors) skips as well checks if the procs cal...
Definition cp_log_handling.F:523
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
distribution_1d_types
stores a lists of integer that are local to a processor. The idea is that these integers represent ob...
Definition distribution_1d_types.F:24
distribution_2d_types
stores a mapping of 2D info (e.g. matrix) on a 2D processor distribution (i.e. blacs grid) where cpus...
Definition distribution_2d_types.F:15
external_potential_types
Definition of the atomic potential types.
Definition external_potential_types.F:14
hfx_admm_utils
Utilities for hfx and admm methods.
Definition hfx_admm_utils.F:17
hfx_admm_utils::hfx_admm_init
subroutine, public hfx_admm_init(qs_env, calculate_forces, ext_xc_section)
...
Definition hfx_admm_utils.F:165
hfx_admm_utils::tddft_hfx_matrix
subroutine, public tddft_hfx_matrix(matrix_ks, rho_ao, qs_env, update_energy, recalc_integrals, external_hfx_sections, external_x_data, external_para_env)
Add the hfx contributions to the Hamiltonian.
Definition hfx_admm_utils.F:2492
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:405
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:1146
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:1474
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:968
hfx_derivatives
Routines to calculate derivatives with respect to basis function origin.
Definition hfx_derivatives.F:14
hfx_derivatives::derivatives_four_center
subroutine, public derivatives_four_center(qs_env, rho_ao, rho_ao_resp, hfx_section, para_env, irep, use_virial, adiabatic_rescale_factor, resp_only, external_x_data, nspins)
computes four center derivatives for a full basis set and updates the forcesfock_4c arrays....
Definition hfx_derivatives.F:117
hfx_energy_potential
Routines to calculate HFX energy and potential.
Definition hfx_energy_potential.F:15
hfx_energy_potential::integrate_four_center
subroutine, public integrate_four_center(qs_env, x_data, ks_matrix, ehfx, rho_ao, hfx_section, para_env, geometry_did_change, irep, distribute_fock_matrix, ispin, nspins)
computes four center integrals for a full basis set and updates the Kohn-Sham-Matrix and energy....
Definition hfx_energy_potential.F:150
hfx_pw_methods
Test routines for HFX caclulations using PW.
Definition hfx_pw_methods.F:18
hfx_pw_methods::pw_hfx
subroutine, public pw_hfx(qs_env, ehfx, hfx_section, poisson_env, auxbas_pw_pool, irep)
computes the Hartree-Fock energy brute force in a pw basis
Definition hfx_pw_methods.F:84
hfx_ri_kp
RI-methods for HFX and K-points. \auhtor Augustin Bussy (01.2023)
Definition hfx_ri_kp.F:13
hfx_ri_kp::hfx_ri_update_forces_kp
subroutine, public hfx_ri_update_forces_kp(qs_env, ri_data, nspins, hf_fraction, rho_ao, use_virial)
Update the K-points RI-HFX forces.
Definition hfx_ri_kp.F:862
hfx_ri_kp::hfx_ri_update_ks_kp
subroutine, public hfx_ri_update_ks_kp(qs_env, ri_data, ks_matrix, ehfx, rho_ao, geometry_did_change, nspins, hf_fraction)
Update the KS matrices for each real-space image.
Definition hfx_ri_kp.F:456
hfx_ri
RI-methods for HFX.
Definition hfx_ri.F:12
hfx_ri::hfx_ri_update_ks
subroutine, public hfx_ri_update_ks(qs_env, ri_data, ks_matrix, ehfx, mos, rho_ao, geometry_did_change, nspins, hf_fraction)
...
Definition hfx_ri.F:1041
hfx_ri::hfx_ri_update_forces
subroutine, public hfx_ri_update_forces(qs_env, ri_data, nspins, hf_fraction, rho_ao, rho_ao_resp, mos, use_virial, resp_only, rescale_factor)
the general routine that calls the relevant force code
Definition hfx_ri.F:3044
hfx_types
Types and set/get functions for HFX.
Definition hfx_types.F:16
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:18
input_constants::do_admm_aux_exch_func_opt_libxc
integer, parameter, public do_admm_aux_exch_func_opt_libxc
Definition input_constants.F:900
input_constants::do_admm_purify_none
integer, parameter, public do_admm_purify_none
Definition input_constants.F:885
input_constants::xc_funct_no_shortcut
integer, parameter, public xc_funct_no_shortcut
Definition input_constants.F:572
input_constants::do_admm_aux_exch_func_sx_libxc
integer, parameter, public do_admm_aux_exch_func_sx_libxc
Definition input_constants.F:900
input_constants::do_admm_aux_exch_func_bee
integer, parameter, public do_admm_aux_exch_func_bee
Definition input_constants.F:900
input_constants::do_potential_mix_cl
integer, parameter, public do_potential_mix_cl
Definition input_constants.F:834
input_constants::do_admm_basis_projection
integer, parameter, public do_admm_basis_projection
Definition input_constants.F:894
input_constants::do_admm_aux_exch_func_default_libxc
integer, parameter, public do_admm_aux_exch_func_default_libxc
Definition input_constants.F:900
input_constants::do_admm_aux_exch_func_opt
integer, parameter, public do_admm_aux_exch_func_opt
Definition input_constants.F:900
input_constants::do_admm_aux_exch_func_none
integer, parameter, public do_admm_aux_exch_func_none
Definition input_constants.F:900
input_constants::do_admm_aux_exch_func_bee_libxc
integer, parameter, public do_admm_aux_exch_func_bee_libxc
Definition input_constants.F:900
input_constants::do_admm_aux_exch_func_pbex_libxc
integer, parameter, public do_admm_aux_exch_func_pbex_libxc
Definition input_constants.F:900
input_constants::do_admm_aux_exch_func_default
integer, parameter, public do_admm_aux_exch_func_default
Definition input_constants.F:900
input_constants::do_potential_truncated
integer, parameter, public do_potential_truncated
Definition input_constants.F:834
input_constants::do_admm_charge_constrained_projection
integer, parameter, public do_admm_charge_constrained_projection
Definition input_constants.F:894
input_constants::do_potential_id
integer, parameter, public do_potential_id
Definition input_constants.F:834
input_constants::do_potential_coulomb
integer, parameter, public do_potential_coulomb
Definition input_constants.F:834
input_constants::do_potential_short
integer, parameter, public do_potential_short
Definition input_constants.F:834
input_constants::do_potential_mix_cl_trunc
integer, parameter, public do_potential_mix_cl_trunc
Definition input_constants.F:834
input_constants::xc_none
integer, parameter, public xc_none
Definition input_constants.F:572
input_constants::do_potential_long
integer, parameter, public do_potential_long
Definition input_constants.F:834
input_constants::do_admm_aux_exch_func_pbex
integer, parameter, public do_admm_aux_exch_func_pbex
Definition input_constants.F:900
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_vals_val_set
subroutine, public section_vals_val_set(section_vals, keyword_name, i_rep_section, i_rep_val, val, l_val, i_val, r_val, c_val, l_vals_ptr, i_vals_ptr, r_vals_ptr, c_vals_ptr)
sets the requested value
Definition input_section_types.F:1233
input_section_types::section_vals_get_subs_vals2
type(section_vals_type) function, pointer, public section_vals_get_subs_vals2(section_vals, i_section, i_rep_section)
returns the values of the n-th non default subsection (null if no such section exists (not so many no...
Definition input_section_types.F:791
input_section_types::section_vals_remove_values
subroutine, public section_vals_remove_values(section_vals)
removes the values of a repetition of the section
Definition input_section_types.F:901
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:735
input_section_types::section_vals_get
subroutine, public section_vals_get(section_vals, ref_count, n_repetition, n_subs_vals_rep, section, explicit)
returns various attributes about the section_vals
Definition input_section_types.F:708
input_section_types::section_vals_duplicate
subroutine, public section_vals_duplicate(section_vals_in, section_vals_out, i_rep_start, i_rep_end)
creates a deep copy from section_vals_in to section_vals_out
Definition input_section_types.F:1777
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1052
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kpoint_methods
Routines needed for kpoint calculation.
Definition kpoint_methods.F:15
kpoint_methods::kpoint_initialize_mos
subroutine, public kpoint_initialize_mos(kpoint, mos, added_mos, for_aux_fit)
Initialize a set of MOs and density matrix for each kpoint (kpoint group)
Definition kpoint_methods.F:812
kpoint_transitional
Datatype to translate between k-points (2d) and gamma-point (1d) code.
Definition kpoint_transitional.F:19
kpoint_transitional::kpoint_transitional_release
subroutine, public kpoint_transitional_release(this)
Release the matrix set, using the right pointer.
Definition kpoint_transitional.F:120
kpoint_transitional::set_2d_pointer
subroutine, public set_2d_pointer(this, ptr_2d)
Assigns a 2D pointer.
Definition kpoint_transitional.F:101
kpoint_types
Types and basic routines needed for a kpoint calculation.
Definition kpoint_types.F:15
kpoint_types::get_kpoint_info
subroutine, public get_kpoint_info(kpoint, kp_scheme, nkp_grid, kp_shift, symmetry, verbose, full_grid, use_real_wfn, eps_geo, parallel_group_size, kp_range, nkp, xkp, wkp, para_env, blacs_env_all, para_env_kp, para_env_inter_kp, blacs_env, kp_env, kp_aux_env, mpools, iogrp, nkp_groups, kp_dist, cell_to_index, index_to_cell, sab_nl, sab_nl_nosym, inversion_symmetry_only, symmetry_backend, symmetry_reduction_method, gamma_centered)
Retrieve information from a kpoint environment.
Definition kpoint_types.F:529
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:1823
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, mimic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:533
qs_environment_types::set_qs_env
subroutine, public set_qs_env(qs_env, super_cell, mos, qmmm, qmmm_periodic, mimic, ewald_env, ewald_pw, mpools, rho_external, external_vxc, mask, scf_control, rel_control, qs_charges, ks_env, ks_qmmm_env, wf_history, scf_env, active_space, input, oce, rho_atom_set, rho0_atom_set, rho0_mpole, run_rtp, rtp, rhoz_set, rhoz_tot, ecoul_1c, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, efield, rhoz_cneo_set, linres_control, xas_env, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, ls_scf_env, do_transport, transport_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, harris_env, gcp_env, mp2_env, bs_env, kg_env, force, kpoints, wanniercentres, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Set the QUICKSTEP environment.
Definition qs_environment_types.F:1117
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:203
qs_matrix_pools
wrapper for the pools of matrixes
Definition qs_matrix_pools.F:14
qs_matrix_pools::mpools_get
subroutine, public mpools_get(mpools, ao_mo_fm_pools, ao_ao_fm_pools, mo_mo_fm_pools, ao_mosub_fm_pools, mosub_mosub_fm_pools, maxao_maxmo_fm_pool, maxao_maxao_fm_pool, maxmo_maxmo_fm_pool)
returns various attributes of the mpools (notably the pools contained in it)
Definition qs_matrix_pools.F:139
qs_mo_types
Definition and initialisation of the mo data type.
Definition qs_mo_types.F:22
qs_mo_types::init_mo_set
subroutine, public init_mo_set(mo_set, fm_pool, fm_ref, fm_struct, name, counter)
initializes an allocated mo_set. eigenvalues, mo_coeff, occupation_numbers are valid only after this ...
Definition qs_mo_types.F:247
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:401
qs_neighbor_list_types
Define the neighbor list data types and the corresponding functionality.
Definition qs_neighbor_list_types.F:17
qs_neighbor_list_types::release_neighbor_list_sets
subroutine, public release_neighbor_list_sets(nlists)
releases an array of neighbor_list_sets
Definition qs_neighbor_list_types.F:1096
qs_neighbor_lists
Generate the atomic neighbor lists.
Definition qs_neighbor_lists.F:19
qs_neighbor_lists::atom2d_cleanup
subroutine, public atom2d_cleanup(atom2d)
free the internals of atom2d
Definition qs_neighbor_lists.F:136
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:1670
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:1072
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:1821
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:178
qs_oce_methods
Routines for the construction of the coefficients for the expansion of the atomic densities rho1_hard...
Definition qs_oce_methods.F:16
qs_oce_methods::build_oce_matrices
subroutine, public build_oce_matrices(intac, calculate_forces, nder, qs_kind_set, particle_set, sap_oce, eps_fit)
Set up the sparse matrix for the coefficients of one center expansions This routine uses the same log...
Definition qs_oce_methods.F:506
qs_oce_types
Definition qs_oce_types.F:8
qs_oce_types::allocate_oce_set
subroutine, public allocate_oce_set(oce_set, nkind)
Allocate and initialize the matrix set of oce coefficients.
Definition qs_oce_types.F:60
qs_oce_types::create_oce_set
subroutine, public create_oce_set(oce_set)
...
Definition qs_oce_types.F:79
qs_overlap
Calculation of overlap matrix, its derivatives and forces.
Definition qs_overlap.F:19
qs_overlap::build_overlap_matrix
subroutine, public build_overlap_matrix(ks_env, matrix_s, matrixkp_s, matrix_name, nderivative, basis_type_a, basis_type_b, sab_nl, calculate_forces, matrix_p, matrixkp_p, ext_kpoints)
Calculation of the overlap matrix over Cartesian Gaussian functions.
Definition qs_overlap.F:121
qs_rho_atom_methods
Definition qs_rho_atom_methods.F:7
qs_rho_atom_methods::init_rho_atom
subroutine, public init_rho_atom(rho_atom_set, atomic_kind_set, qs_kind_set, dft_control, para_env)
...
Definition qs_rho_atom_methods.F:798
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, ext_kpoints)
...
Definition task_list_methods.F:119
task_list_types
types for task lists
Definition task_list_types.F:14
task_list_types::deallocate_task_list
subroutine, public deallocate_task_list(task_list)
deallocates the components and the object itself
Definition task_list_types.F: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:461
cp_control_types::dft_control_type
Definition cp_control_types.F:757
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:114
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
distribution_1d_types::distribution_1d_type
structure to store local (to a processor) ordered lists of integers.
Definition distribution_1d_types.F:62
distribution_2d_types::distribution_2d_type
distributes pairs on a 2d grid of processors
Definition distribution_2d_types.F:62
hfx_types::hfx_type
stores some data used in construction of Kohn-Sham matrix
Definition hfx_types.F:514
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:175
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:746
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:222
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