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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 stable_images=kpoints%symmetry)
709 CALL build_neighbor_lists(admm_env%sab_aux_fit_asymm, particle_set, atom2d, cell, pair_radius, &
710 mic=mic, symmetric=.false., molecular=molecule_only, subcells=subcells, &
711 nlname="sab_aux_fit_asymm", stable_images=kpoints%symmetry)
712 CALL pair_radius_setup(aux_fit_present, orb_present, aux_fit_radius, orb_radius, pair_radius)
713 CALL build_neighbor_lists(admm_env%sab_aux_fit_vs_orb, particle_set, atom2d, cell, pair_radius, &
714 mic=mic, symmetric=.false., molecular=molecule_only, subcells=subcells, &
715 nlname="sab_aux_fit_vs_orb", stable_images=kpoints%symmetry)
716
717 CALL write_neighbor_lists(admm_env%sab_aux_fit, particle_set, cell, para_env, neighbor_list_section, &
718 "/SAB_AUX_FIT", "sab_aux_fit", "AUX_FIT_ORBITAL AUX_FIT_ORBITAL")
719 CALL write_neighbor_lists(admm_env%sab_aux_fit_vs_orb, particle_set, cell, para_env, neighbor_list_section, &
720 "/SAB_AUX_FIT_VS_ORB", "sab_aux_fit_vs_orb", "ORBITAL AUX_FIT_ORBITAL")
721
722 CALL atom2d_cleanup(atom2d)
723
724 !The ADMM overlap matrices (initially in qs_core_hamiltonian.F)
725 CALL get_qs_env(qs_env, ks_env=ks_env)
726
727 CALL kpoint_transitional_release(admm_env%matrix_s_aux_fit)
728 CALL build_overlap_matrix(ks_env, matrixkp_s=matrix_s_aux_fit_kp, &
729 matrix_name="AUX_FIT_OVERLAP", &
730 basis_type_a=aux_basis_type, &
731 basis_type_b=aux_basis_type, &
732 sab_nl=admm_env%sab_aux_fit)
733 CALL set_2d_pointer(admm_env%matrix_s_aux_fit, matrix_s_aux_fit_kp)
734 CALL kpoint_transitional_release(admm_env%matrix_s_aux_fit_vs_orb)
735 CALL build_overlap_matrix(ks_env, matrixkp_s=matrix_s_aux_fit_vs_orb_kp, &
736 matrix_name="MIXED_OVERLAP", &
737 basis_type_a=aux_basis_type, &
738 basis_type_b="ORB", &
739 sab_nl=admm_env%sab_aux_fit_vs_orb)
740 CALL set_2d_pointer(admm_env%matrix_s_aux_fit_vs_orb, matrix_s_aux_fit_vs_orb_kp)
741
742 CALL timestop(handle)
743
744 END SUBROUTINE admm_init_hamiltonians
745
746! **************************************************************************************************
747!> \brief Updates the ADMM task_list and density based on the model of qs_env_update_s_mstruct()
748!> \param admm_env ...
749!> \param qs_env ...
750!> \param aux_basis_type ...
751! **************************************************************************************************
752 SUBROUTINE admm_update_s_mstruct(admm_env, qs_env, aux_basis_type)
753
754 TYPE(admm_type), POINTER :: admm_env
755 TYPE(qs_environment_type), POINTER :: qs_env
756 CHARACTER(len=*) :: aux_basis_type
757
758 CHARACTER(len=*), PARAMETER :: routinen = 'admm_update_s_mstruct'
759
760 INTEGER :: handle
761 LOGICAL :: skip_load_balance_distributed
762 TYPE(dft_control_type), POINTER :: dft_control
763 TYPE(qs_ks_env_type), POINTER :: ks_env
764
765 NULLIFY (ks_env, dft_control)
766
767 CALL timeset(routinen, handle)
768
769 CALL get_qs_env(qs_env, ks_env=ks_env, dft_control=dft_control)
770
771 !The aux_fit task_list
772 skip_load_balance_distributed = dft_control%qs_control%skip_load_balance_distributed
773 IF (ASSOCIATED(admm_env%task_list_aux_fit)) CALL deallocate_task_list(admm_env%task_list_aux_fit)
774 CALL allocate_task_list(admm_env%task_list_aux_fit)
775 CALL generate_qs_task_list(ks_env, admm_env%task_list_aux_fit, basis_type=aux_basis_type, &
776 reorder_rs_grid_ranks=.false., &
777 skip_load_balance_distributed=skip_load_balance_distributed, &
778 sab_orb_external=admm_env%sab_aux_fit)
779
780 !The aux_fit densities
781 CALL qs_rho_rebuild(admm_env%rho_aux_fit, qs_env=qs_env, admm=.true.)
782 CALL qs_rho_rebuild(admm_env%rho_aux_fit_buffer, qs_env=qs_env, admm=.true.)
783
784 CALL timestop(handle)
785
786 END SUBROUTINE admm_update_s_mstruct
787
788! **************************************************************************************************
789!> \brief Update the admm_gapw_env internals to the current qs_env (i.e. atomic positions)
790!> \param qs_env ...
791! **************************************************************************************************
792 SUBROUTINE update_admm_gapw(qs_env)
793
794 TYPE(qs_environment_type), POINTER :: qs_env
795
796 CHARACTER(len=*), PARAMETER :: routinen = 'update_admm_gapw'
797
798 INTEGER :: handle, ikind, nkind
799 LOGICAL :: paw_atom
800 LOGICAL, ALLOCATABLE, DIMENSION(:) :: aux_present, oce_present
801 REAL(dp) :: subcells
802 REAL(dp), ALLOCATABLE, DIMENSION(:) :: aux_radius, oce_radius
803 REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: pair_radius
804 TYPE(admm_gapw_r3d_rs_type), POINTER :: admm_gapw_env
805 TYPE(admm_type), POINTER :: admm_env
806 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
807 TYPE(cell_type), POINTER :: cell
808 TYPE(dft_control_type), POINTER :: dft_control
809 TYPE(distribution_1d_type), POINTER :: distribution_1d
810 TYPE(distribution_2d_type), POINTER :: distribution_2d
811 TYPE(gto_basis_set_type), POINTER :: aux_fit_basis
812 TYPE(local_atoms_type), ALLOCATABLE, DIMENSION(:) :: atom2d
813 TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
814 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
815 POINTER :: sap_oce
816 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
817 TYPE(paw_proj_set_type), POINTER :: paw_proj
818 TYPE(qs_kind_type), DIMENSION(:), POINTER :: admm_kind_set, qs_kind_set
819 TYPE(qs_ks_env_type), POINTER :: ks_env
820
821 NULLIFY (ks_env, qs_kind_set, admm_kind_set, aux_fit_basis, cell, distribution_1d)
822 NULLIFY (distribution_2d, paw_proj, particle_set, molecule_set, admm_env, admm_gapw_env)
823 NULLIFY (dft_control, atomic_kind_set, sap_oce)
824
825 CALL timeset(routinen, handle)
826
827 CALL get_qs_env(qs_env, ks_env=ks_env, qs_kind_set=qs_kind_set, admm_env=admm_env, &
828 dft_control=dft_control)
829 admm_gapw_env => admm_env%admm_gapw_env
830 admm_kind_set => admm_gapw_env%admm_kind_set
831 nkind = SIZE(qs_kind_set)
832
833 !Update the task lisft for the AUX_FIT_SOFT basis
834 IF (ASSOCIATED(admm_gapw_env%task_list)) CALL deallocate_task_list(admm_gapw_env%task_list)
835 CALL allocate_task_list(admm_gapw_env%task_list)
836
837 !note: we set soft_valid to .FALSE. want to use AUX_FIT_SOFT and not the normal ORB SOFT basis
838 CALL generate_qs_task_list(ks_env, admm_gapw_env%task_list, basis_type="AUX_FIT_SOFT", &
839 reorder_rs_grid_ranks=.false., &
840 skip_load_balance_distributed=dft_control%qs_control%skip_load_balance_distributed, &
841 sab_orb_external=admm_env%sab_aux_fit)
842
843 !Update the precomputed oce integrals
844 !a sap_oce neighbor list is required => build it here
845 ALLOCATE (aux_present(nkind), oce_present(nkind))
846 aux_present = .false.; oce_present = .false.
847 ALLOCATE (aux_radius(nkind), oce_radius(nkind))
848 aux_radius = 0.0_dp; oce_radius = 0.0_dp
849
850 DO ikind = 1, nkind
851 CALL get_qs_kind(qs_kind_set(ikind), basis_set=aux_fit_basis, basis_type="AUX_FIT")
852 IF (ASSOCIATED(aux_fit_basis)) THEN
853 aux_present(ikind) = .true.
854 CALL get_gto_basis_set(aux_fit_basis, kind_radius=aux_radius(ikind))
855 END IF
856
857 !note: get oce info from admm_kind_set
858 CALL get_qs_kind(admm_kind_set(ikind), paw_atom=paw_atom, paw_proj_set=paw_proj)
859 IF (paw_atom) THEN
860 oce_present(ikind) = .true.
861 CALL get_paw_proj_set(paw_proj, rcprj=oce_radius(ikind))
862 END IF
863 END DO
864
865 ALLOCATE (pair_radius(nkind, nkind))
866 pair_radius = 0.0_dp
867 CALL pair_radius_setup(aux_present, oce_present, aux_radius, oce_radius, pair_radius)
868
869 CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set, cell=cell, &
870 distribution_2d=distribution_2d, local_particles=distribution_1d, &
871 particle_set=particle_set, molecule_set=molecule_set)
872 CALL section_vals_val_get(qs_env%input, "DFT%SUBCELLS", r_val=subcells)
873
874 ALLOCATE (atom2d(nkind))
875 CALL atom2d_build(atom2d, distribution_1d, distribution_2d, atomic_kind_set, &
876 molecule_set, .false., particle_set)
877 CALL build_neighbor_lists(sap_oce, particle_set, atom2d, cell, pair_radius, &
878 subcells=subcells, operator_type="ABBA", nlname="AUX_PAW-PRJ")
879 CALL atom2d_cleanup(atom2d)
880
881 !actually compute the oce matrices
882 CALL create_oce_set(admm_gapw_env%oce)
883 CALL allocate_oce_set(admm_gapw_env%oce, nkind)
884
885 !always compute the derivative, cheap anyways
886 CALL build_oce_matrices(admm_gapw_env%oce%intac, calculate_forces=.true., nder=1, &
887 qs_kind_set=admm_kind_set, particle_set=particle_set, &
888 sap_oce=sap_oce, eps_fit=dft_control%qs_control%gapw_control%eps_fit)
889
890 CALL release_neighbor_list_sets(sap_oce)
891
892 CALL timestop(handle)
893
894 END SUBROUTINE update_admm_gapw
895
896! **************************************************************************************************
897!> \brief Allocates the various ADMM KS matrices
898!> \param admm_env ...
899!> \param qs_env ...
900! **************************************************************************************************
901 SUBROUTINE admm_alloc_ks_matrices(admm_env, qs_env)
902
903 TYPE(admm_type), POINTER :: admm_env
904 TYPE(qs_environment_type), POINTER :: qs_env
905
906 CHARACTER(len=*), PARAMETER :: routinen = 'admm_alloc_ks_matrices'
907
908 INTEGER :: handle, ic, ispin
909 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks_aux_fit_dft_kp, &
910 matrix_ks_aux_fit_hfx_kp, &
911 matrix_ks_aux_fit_kp, &
912 matrix_s_aux_fit_kp
913 TYPE(dft_control_type), POINTER :: dft_control
914
915 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)
916
917 CALL timeset(routinen, handle)
918
919 CALL get_qs_env(qs_env, dft_control=dft_control)
920 CALL get_admm_env(admm_env, matrix_s_aux_fit_kp=matrix_s_aux_fit_kp)
921
922 CALL kpoint_transitional_release(admm_env%matrix_ks_aux_fit)
923 CALL kpoint_transitional_release(admm_env%matrix_ks_aux_fit_dft)
924 CALL kpoint_transitional_release(admm_env%matrix_ks_aux_fit_hfx)
925
926 CALL dbcsr_allocate_matrix_set(matrix_ks_aux_fit_kp, dft_control%nspins, dft_control%nimages)
927 CALL dbcsr_allocate_matrix_set(matrix_ks_aux_fit_dft_kp, dft_control%nspins, dft_control%nimages)
928 CALL dbcsr_allocate_matrix_set(matrix_ks_aux_fit_hfx_kp, dft_control%nspins, dft_control%nimages)
929
930 DO ispin = 1, dft_control%nspins
931 DO ic = 1, dft_control%nimages
932 ALLOCATE (matrix_ks_aux_fit_kp(ispin, ic)%matrix)
933 CALL dbcsr_create(matrix_ks_aux_fit_kp(ispin, ic)%matrix, template=matrix_s_aux_fit_kp(1, ic)%matrix, &
934 name="KOHN-SHAM_MATRIX for ADMM")
935 CALL cp_dbcsr_alloc_block_from_nbl(matrix_ks_aux_fit_kp(ispin, ic)%matrix, admm_env%sab_aux_fit)
936 CALL dbcsr_set(matrix_ks_aux_fit_kp(ispin, ic)%matrix, 0.0_dp)
937
938 ALLOCATE (matrix_ks_aux_fit_dft_kp(ispin, ic)%matrix)
939 CALL dbcsr_create(matrix_ks_aux_fit_dft_kp(ispin, ic)%matrix, template=matrix_s_aux_fit_kp(1, 1)%matrix, &
940 name="KOHN-SHAM_MATRIX for ADMM")
941 CALL cp_dbcsr_alloc_block_from_nbl(matrix_ks_aux_fit_dft_kp(ispin, ic)%matrix, admm_env%sab_aux_fit)
942 CALL dbcsr_set(matrix_ks_aux_fit_dft_kp(ispin, ic)%matrix, 0.0_dp)
943
944 ALLOCATE (matrix_ks_aux_fit_hfx_kp(ispin, ic)%matrix)
945 CALL dbcsr_create(matrix_ks_aux_fit_hfx_kp(ispin, ic)%matrix, template=matrix_s_aux_fit_kp(1, 1)%matrix, &
946 name="KOHN-SHAM_MATRIX for ADMM")
947 CALL cp_dbcsr_alloc_block_from_nbl(matrix_ks_aux_fit_hfx_kp(ispin, ic)%matrix, admm_env%sab_aux_fit)
948 CALL dbcsr_set(matrix_ks_aux_fit_hfx_kp(ispin, ic)%matrix, 0.0_dp)
949 END DO
950 END DO
951
952 CALL set_admm_env(admm_env, &
953 matrix_ks_aux_fit_kp=matrix_ks_aux_fit_kp, &
954 matrix_ks_aux_fit_dft_kp=matrix_ks_aux_fit_dft_kp, &
955 matrix_ks_aux_fit_hfx_kp=matrix_ks_aux_fit_hfx_kp)
956
957 CALL timestop(handle)
958
959 END SUBROUTINE admm_alloc_ks_matrices
960
961! **************************************************************************************************
962!> \brief Add the HFX K-point contribution to the real-space Hamiltonians
963!> \param qs_env ...
964!> \param matrix_ks ...
965!> \param energy ...
966!> \param calculate_forces ...
967! **************************************************************************************************
968 SUBROUTINE hfx_ks_matrix_kp(qs_env, matrix_ks, energy, calculate_forces)
969 TYPE(qs_environment_type), POINTER :: qs_env
970 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks
971 TYPE(qs_energy_type), POINTER :: energy
972 LOGICAL, INTENT(in) :: calculate_forces
973
974 CHARACTER(LEN=*), PARAMETER :: routinen = 'hfx_ks_matrix_kp'
975
976 INTEGER :: handle, img, irep, ispin, n_rep_hf, &
977 nimages, nspins
978 LOGICAL :: do_adiabatic_rescaling, &
979 s_mstruct_changed, use_virial
980 REAL(dp) :: eh1, ehfx, eold
981 REAL(dp), ALLOCATABLE, DIMENSION(:) :: hf_energy
982 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks_aux_fit_im, matrix_ks_im
983 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_h, matrix_ks_aux_fit_hfx_kp, &
984 matrix_ks_aux_fit_kp, matrix_ks_orb, &
985 rho_ao_orb
986 TYPE(dft_control_type), POINTER :: dft_control
987 TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data
988 TYPE(mp_para_env_type), POINTER :: para_env
989 TYPE(pw_env_type), POINTER :: pw_env
990 TYPE(pw_poisson_type), POINTER :: poisson_env
991 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
992 TYPE(qs_rho_type), POINTER :: rho_orb
993 TYPE(section_vals_type), POINTER :: adiabatic_rescaling_section, &
994 hfx_sections, input
995 TYPE(virial_type), POINTER :: virial
996
997 CALL timeset(routinen, handle)
998
999 NULLIFY (auxbas_pw_pool, dft_control, hfx_sections, input, &
1000 para_env, poisson_env, pw_env, virial, matrix_ks_im, &
1001 matrix_ks_orb, rho_ao_orb, matrix_h, matrix_ks_aux_fit_kp, &
1002 matrix_ks_aux_fit_im, matrix_ks_aux_fit_hfx_kp)
1003
1004 CALL get_qs_env(qs_env=qs_env, &
1005 dft_control=dft_control, &
1006 input=input, &
1007 matrix_h_kp=matrix_h, &
1008 para_env=para_env, &
1009 pw_env=pw_env, &
1010 virial=virial, &
1011 matrix_ks_im=matrix_ks_im, &
1012 s_mstruct_changed=s_mstruct_changed, &
1013 x_data=x_data)
1014
1015 ! No RTP
1016 IF (qs_env%run_rtp) cpabort("No RTP implementation with K-points HFX")
1017
1018 ! No adiabatic rescaling
1019 adiabatic_rescaling_section => section_vals_get_subs_vals(input, "DFT%XC%ADIABATIC_RESCALING")
1020 CALL section_vals_get(adiabatic_rescaling_section, explicit=do_adiabatic_rescaling)
1021 IF (do_adiabatic_rescaling) cpabort("No adiabatic rescaling implementation with K-points HFX")
1022
1023 IF (dft_control%do_admm) THEN
1024 CALL get_admm_env(qs_env%admm_env, matrix_ks_aux_fit_kp=matrix_ks_aux_fit_kp, &
1025 matrix_ks_aux_fit_im=matrix_ks_aux_fit_im, &
1026 matrix_ks_aux_fit_hfx_kp=matrix_ks_aux_fit_hfx_kp)
1027 END IF
1028
1029 nspins = dft_control%nspins
1030 nimages = dft_control%nimages
1031
1032 use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
1033 IF (use_virial .AND. calculate_forces) virial%pv_fock_4c = 0.0_dp
1034
1035 hfx_sections => section_vals_get_subs_vals(input, "DFT%XC%HF")
1036 CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf)
1037
1038 ! *** Initialize the auxiliary ks matrix to zero if required
1039 IF (dft_control%do_admm) THEN
1040 DO ispin = 1, nspins
1041 DO img = 1, nimages
1042 CALL dbcsr_set(matrix_ks_aux_fit_kp(ispin, img)%matrix, 0.0_dp)
1043 END DO
1044 END DO
1045 END IF
1046 DO ispin = 1, nspins
1047 DO img = 1, nimages
1048 CALL dbcsr_set(matrix_ks(ispin, img)%matrix, 0.0_dp)
1049 END DO
1050 END DO
1051
1052 ALLOCATE (hf_energy(n_rep_hf))
1053
1054 eold = 0.0_dp
1055
1056 DO irep = 1, n_rep_hf
1057
1058 ! fetch the correct matrices for normal HFX or ADMM
1059 IF (dft_control%do_admm) THEN
1060 CALL get_admm_env(qs_env%admm_env, matrix_ks_aux_fit_kp=matrix_ks_orb, rho_aux_fit=rho_orb)
1061 ELSE
1062 CALL get_qs_env(qs_env=qs_env, matrix_ks_kp=matrix_ks_orb, rho=rho_orb)
1063 END IF
1064 CALL qs_rho_get(rho_struct=rho_orb, rho_ao_kp=rho_ao_orb)
1065
1066 ! Finally the real hfx calulation
1067 ehfx = 0.0_dp
1068
1069 IF (.NOT. x_data(irep, 1)%do_hfx_ri) THEN
1070 cpabort("Only RI-HFX is implemented for K-points")
1071 END IF
1072
1073 CALL hfx_ri_update_ks_kp(qs_env, x_data(irep, 1)%ri_data, matrix_ks_orb, ehfx, &
1074 rho_ao_orb, s_mstruct_changed, nspins, &
1075 x_data(irep, 1)%general_parameter%fraction)
1076
1077 IF (calculate_forces) THEN
1078 !Scale auxiliary density matrix for ADMMP (see Merlot2014) with gsi(ispin) to scale force
1079 IF (dft_control%do_admm) THEN
1080 CALL scale_dm(qs_env, rho_ao_orb, scale_back=.false.)
1081 END IF
1082
1083 CALL hfx_ri_update_forces_kp(qs_env, x_data(irep, 1)%ri_data, nspins, &
1084 x_data(irep, 1)%general_parameter%fraction, &
1085 rho_ao_orb, use_virial=use_virial)
1086
1087 IF (dft_control%do_admm) THEN
1088 CALL scale_dm(qs_env, rho_ao_orb, scale_back=.true.)
1089 END IF
1090 END IF
1091
1092 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, poisson_env=poisson_env)
1093 eh1 = ehfx - eold
1094 CALL pw_hfx(qs_env, eh1, hfx_sections, poisson_env, auxbas_pw_pool, irep)
1095 eold = ehfx
1096
1097 END DO
1098
1099 ! *** Set the total HFX energy
1100 energy%ex = ehfx
1101
1102 ! *** Add Core-Hamiltonian-Matrix ***
1103 DO ispin = 1, nspins
1104 DO img = 1, nimages
1105 CALL dbcsr_add(matrix_ks(ispin, img)%matrix, matrix_h(1, img)%matrix, &
1106 1.0_dp, 1.0_dp)
1107 END DO
1108 END DO
1109 IF (use_virial .AND. calculate_forces) THEN
1110 virial%pv_exx = virial%pv_exx - virial%pv_fock_4c
1111 virial%pv_virial = virial%pv_virial - virial%pv_fock_4c
1112 virial%pv_calculate = .false.
1113 END IF
1114
1115 !update the hfx aux_fit matrix
1116 IF (dft_control%do_admm) THEN
1117 DO ispin = 1, nspins
1118 DO img = 1, nimages
1119 CALL dbcsr_add(matrix_ks_aux_fit_hfx_kp(ispin, img)%matrix, matrix_ks_aux_fit_kp(ispin, img)%matrix, &
1120 0.0_dp, 1.0_dp)
1121 END DO
1122 END DO
1123 END IF
1124
1125 CALL timestop(handle)
1126
1127 END SUBROUTINE hfx_ks_matrix_kp
1128
1129! **************************************************************************************************
1130!> \brief Add the hfx contributions to the Hamiltonian
1131!>
1132!> \param qs_env ...
1133!> \param matrix_ks ...
1134!> \param rho ...
1135!> \param energy ...
1136!> \param calculate_forces ...
1137!> \param just_energy ...
1138!> \param v_rspace_new ...
1139!> \param v_tau_rspace ...
1140!> \param ext_xc_section ...
1141!> \par History
1142!> refactoring 03-2011 [MI]
1143! **************************************************************************************************
1144
1145 SUBROUTINE hfx_ks_matrix(qs_env, matrix_ks, rho, energy, calculate_forces, &
1146 just_energy, v_rspace_new, v_tau_rspace, ext_xc_section)
1147
1148 TYPE(qs_environment_type), POINTER :: qs_env
1149 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks
1150 TYPE(qs_rho_type), POINTER :: rho
1151 TYPE(qs_energy_type), POINTER :: energy
1152 LOGICAL, INTENT(in) :: calculate_forces, just_energy
1153 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: v_rspace_new, v_tau_rspace
1154 TYPE(section_vals_type), OPTIONAL, POINTER :: ext_xc_section
1155
1156 CHARACTER(LEN=*), PARAMETER :: routinen = 'hfx_ks_matrix'
1157
1158 INTEGER :: handle, img, irep, ispin, mspin, &
1159 n_rep_hf, nimages, ns, nspins
1160 LOGICAL :: distribute_fock_matrix, &
1161 do_adiabatic_rescaling, &
1162 hfx_treat_lsd_in_core, &
1163 s_mstruct_changed, use_virial
1164 REAL(dp) :: eh1, ehfx, ehfxrt, eold
1165 REAL(dp), ALLOCATABLE, DIMENSION(:) :: hf_energy
1166 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks_1d, matrix_ks_aux_fit, &
1167 matrix_ks_aux_fit_hfx, matrix_ks_aux_fit_im, matrix_ks_im, rho_ao_1d, rho_ao_resp
1168 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_h, matrix_h_im, matrix_ks_orb, &
1169 rho_ao_orb
1170 TYPE(dft_control_type), POINTER :: dft_control
1171 TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data
1172 TYPE(mo_set_type), DIMENSION(:), POINTER :: mo_array
1173 TYPE(mp_para_env_type), POINTER :: para_env
1174 TYPE(pw_env_type), POINTER :: pw_env
1175 TYPE(pw_poisson_type), POINTER :: poisson_env
1176 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1177 TYPE(qs_rho_type), POINTER :: rho_orb
1178 TYPE(rt_prop_type), POINTER :: rtp
1179 TYPE(section_vals_type), POINTER :: adiabatic_rescaling_section, &
1180 hfx_sections, input
1181 TYPE(virial_type), POINTER :: virial
1182
1183 CALL timeset(routinen, handle)
1184
1185 NULLIFY (auxbas_pw_pool, dft_control, hfx_sections, input, &
1186 para_env, poisson_env, pw_env, virial, matrix_ks_im, &
1187 matrix_ks_orb, rho_ao_orb, matrix_h, matrix_h_im, matrix_ks_aux_fit, &
1188 matrix_ks_aux_fit_im, matrix_ks_aux_fit_hfx)
1189
1190 CALL get_qs_env(qs_env=qs_env, &
1191 dft_control=dft_control, &
1192 input=input, &
1193 matrix_h_kp=matrix_h, &
1194 matrix_h_im_kp=matrix_h_im, &
1195 para_env=para_env, &
1196 pw_env=pw_env, &
1197 virial=virial, &
1198 matrix_ks_im=matrix_ks_im, &
1199 s_mstruct_changed=s_mstruct_changed, &
1200 x_data=x_data)
1201
1202 IF (dft_control%do_admm) THEN
1203 CALL get_admm_env(qs_env%admm_env, mos_aux_fit=mo_array, matrix_ks_aux_fit=matrix_ks_aux_fit, &
1204 matrix_ks_aux_fit_im=matrix_ks_aux_fit_im, matrix_ks_aux_fit_hfx=matrix_ks_aux_fit_hfx)
1205 ELSE
1206 CALL get_qs_env(qs_env=qs_env, mos=mo_array)
1207 END IF
1208
1209 nspins = dft_control%nspins
1210 nimages = dft_control%nimages
1211
1212 use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
1213
1214 IF (use_virial .AND. calculate_forces) virial%pv_fock_4c = 0.0_dp
1215
1216 hfx_sections => section_vals_get_subs_vals(input, "DFT%XC%HF")
1217 IF (PRESENT(ext_xc_section)) hfx_sections => section_vals_get_subs_vals(ext_xc_section, "HF")
1218
1219 CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf)
1220 CALL section_vals_val_get(hfx_sections, "TREAT_LSD_IN_CORE", l_val=hfx_treat_lsd_in_core, &
1221 i_rep_section=1)
1222 adiabatic_rescaling_section => section_vals_get_subs_vals(input, "DFT%XC%ADIABATIC_RESCALING")
1223 CALL section_vals_get(adiabatic_rescaling_section, explicit=do_adiabatic_rescaling)
1224
1225 ! *** Initialize the auxiliary ks matrix to zero if required
1226 IF (dft_control%do_admm) THEN
1227 DO ispin = 1, nspins
1228 CALL dbcsr_set(matrix_ks_aux_fit(ispin)%matrix, 0.0_dp)
1229 END DO
1230 END IF
1231 DO ispin = 1, nspins
1232 DO img = 1, nimages
1233 CALL dbcsr_set(matrix_ks(ispin, img)%matrix, 0.0_dp)
1234 END DO
1235 END DO
1236
1237 CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf)
1238
1239 ALLOCATE (hf_energy(n_rep_hf))
1240
1241 eold = 0.0_dp
1242
1243 DO irep = 1, n_rep_hf
1244 ! Remember: Vhfx is added, energy is calclulated from total Vhfx,
1245 ! so energy of last iteration is correct
1246
1247 IF (do_adiabatic_rescaling .AND. hfx_treat_lsd_in_core) THEN
1248 cpabort("HFX_TREAT_LSD_IN_CORE not implemented for adiabatically rescaled hybrids")
1249 END IF
1250 ! everything is calculated with adiabatic rescaling but the potential is not added in a first step
1251 distribute_fock_matrix = .NOT. do_adiabatic_rescaling
1252
1253 mspin = 1
1254 IF (hfx_treat_lsd_in_core) mspin = nspins
1255
1256 ! fetch the correct matrices for normal HFX or ADMM
1257 IF (dft_control%do_admm) THEN
1258 CALL get_admm_env(qs_env%admm_env, matrix_ks_aux_fit=matrix_ks_1d, rho_aux_fit=rho_orb)
1259 ns = SIZE(matrix_ks_1d)
1260 matrix_ks_orb(1:ns, 1:1) => matrix_ks_1d(1:ns)
1261 ELSE
1262 CALL get_qs_env(qs_env=qs_env, matrix_ks_kp=matrix_ks_orb, rho=rho_orb)
1263 END IF
1264 CALL qs_rho_get(rho_struct=rho_orb, rho_ao_kp=rho_ao_orb)
1265 ! Finally the real hfx calulation
1266 ehfx = 0.0_dp
1267
1268 IF (x_data(irep, 1)%do_hfx_ri) THEN
1269
1270 CALL hfx_ri_update_ks(qs_env, x_data(irep, 1)%ri_data, matrix_ks_orb, ehfx, &
1271 mo_array, rho_ao_orb, &
1272 s_mstruct_changed, nspins, &
1273 x_data(irep, 1)%general_parameter%fraction)
1274 IF (dft_control%do_admm) THEN
1275 !for ADMMS, we need the exchange matrix k(d) for both spins
1276 DO ispin = 1, nspins
1277 CALL dbcsr_copy(matrix_ks_aux_fit_hfx(ispin)%matrix, matrix_ks_orb(ispin, 1)%matrix, &
1278 name="HF exch. part of matrix_ks_aux_fit for ADMMS")
1279 END DO
1280 END IF
1281
1282 ELSE
1283
1284 DO ispin = 1, mspin
1285 CALL integrate_four_center(qs_env, x_data, matrix_ks_orb, eh1, rho_ao_orb, hfx_sections, &
1286 para_env, s_mstruct_changed, irep, distribute_fock_matrix, &
1287 ispin=ispin)
1288 ehfx = ehfx + eh1
1289 END DO
1290 END IF
1291
1292 IF (calculate_forces .AND. .NOT. do_adiabatic_rescaling) THEN
1293 !Scale auxiliary density matrix for ADMMP (see Merlot2014) with gsi(ispin) to scale force
1294 IF (dft_control%do_admm) THEN
1295 CALL scale_dm(qs_env, rho_ao_orb, scale_back=.false.)
1296 END IF
1297 NULLIFY (rho_ao_resp)
1298
1299 IF (x_data(irep, 1)%do_hfx_ri) THEN
1300
1301 CALL hfx_ri_update_forces(qs_env, x_data(irep, 1)%ri_data, nspins, &
1302 x_data(irep, 1)%general_parameter%fraction, &
1303 rho_ao=rho_ao_orb, mos=mo_array, &
1304 rho_ao_resp=rho_ao_resp, &
1305 use_virial=use_virial)
1306
1307 ELSE
1308
1309 CALL derivatives_four_center(qs_env, rho_ao_orb, rho_ao_resp, hfx_sections, &
1310 para_env, irep, use_virial)
1311
1312 END IF
1313
1314 !Scale auxiliary density matrix for ADMMP back with 1/gsi(ispin)
1315 IF (dft_control%do_admm) THEN
1316 CALL scale_dm(qs_env, rho_ao_orb, scale_back=.true.)
1317 END IF
1318 END IF
1319
1320 !! If required, the calculation of the forces will be done later with adiabatic rescaling
1321 IF (do_adiabatic_rescaling) hf_energy(irep) = ehfx
1322
1323 ! special case RTP/EMD we have a full complex density and HFX has a contribution from the imaginary part
1324 ehfxrt = 0.0_dp
1325 IF (qs_env%run_rtp) THEN
1326
1327 CALL get_qs_env(qs_env=qs_env, rtp=rtp)
1328 DO ispin = 1, nspins
1329 CALL dbcsr_set(matrix_ks_im(ispin)%matrix, 0.0_dp)
1330 END DO
1331 IF (dft_control%do_admm) THEN
1332 ! matrix_ks_orb => matrix_ks_aux_fit_im
1333 ns = SIZE(matrix_ks_aux_fit_im)
1334 matrix_ks_orb(1:ns, 1:1) => matrix_ks_aux_fit_im(1:ns)
1335 DO ispin = 1, nspins
1336 CALL dbcsr_set(matrix_ks_aux_fit_im(ispin)%matrix, 0.0_dp)
1337 END DO
1338 ELSE
1339 ! matrix_ks_orb => matrix_ks_im
1340 ns = SIZE(matrix_ks_im)
1341 matrix_ks_orb(1:ns, 1:1) => matrix_ks_im(1:ns)
1342 END IF
1343
1344 CALL qs_rho_get(rho_orb, rho_ao_im=rho_ao_1d)
1345 ns = SIZE(rho_ao_1d)
1346 rho_ao_orb(1:ns, 1:1) => rho_ao_1d(1:ns)
1347
1348 ehfxrt = 0.0_dp
1349
1350 IF (x_data(irep, 1)%do_hfx_ri) THEN
1351 CALL hfx_ri_update_ks(qs_env, x_data(irep, 1)%ri_data, matrix_ks_orb, ehfx, &
1352 mo_array, rho_ao_orb, &
1353 .false., nspins, &
1354 x_data(irep, 1)%general_parameter%fraction)
1355 IF (dft_control%do_admm) THEN
1356 !for ADMMS, we need the exchange matrix k(d) for both spins
1357 DO ispin = 1, nspins
1358 CALL dbcsr_copy(matrix_ks_aux_fit_hfx(ispin)%matrix, matrix_ks_orb(ispin, 1)%matrix, &
1359 name="HF exch. part of matrix_ks_aux_fit for ADMMS")
1360 END DO
1361 END IF
1362
1363 ELSE
1364 DO ispin = 1, mspin
1365 CALL integrate_four_center(qs_env, x_data, matrix_ks_orb, eh1, rho_ao_orb, hfx_sections, &
1366 para_env, .false., irep, distribute_fock_matrix, &
1367 ispin=ispin)
1368 ehfxrt = ehfxrt + eh1
1369 END DO
1370 END IF
1371
1372 IF (calculate_forces .AND. .NOT. do_adiabatic_rescaling) THEN
1373 NULLIFY (rho_ao_resp)
1374
1375 IF (x_data(irep, 1)%do_hfx_ri) THEN
1376
1377 CALL hfx_ri_update_forces(qs_env, x_data(irep, 1)%ri_data, nspins, &
1378 x_data(irep, 1)%general_parameter%fraction, &
1379 rho_ao=rho_ao_orb, mos=mo_array, &
1380 use_virial=use_virial)
1381
1382 ELSE
1383 CALL derivatives_four_center(qs_env, rho_ao_orb, rho_ao_resp, hfx_sections, &
1384 para_env, irep, use_virial)
1385 END IF
1386 END IF
1387
1388 !! If required, the calculation of the forces will be done later with adiabatic rescaling
1389 IF (do_adiabatic_rescaling) hf_energy(irep) = ehfx + ehfxrt
1390
1391 IF (dft_control%rtp_control%velocity_gauge) THEN
1392 cpassert(ASSOCIATED(matrix_h_im))
1393 DO ispin = 1, nspins
1394 CALL dbcsr_add(matrix_ks_im(ispin)%matrix, matrix_h_im(1, 1)%matrix, &
1395 1.0_dp, 1.0_dp)
1396 END DO
1397 END IF
1398
1399 END IF
1400
1401 IF (.NOT. qs_env%run_rtp) THEN
1402 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
1403 poisson_env=poisson_env)
1404 eh1 = ehfx - eold
1405 CALL pw_hfx(qs_env, eh1, hfx_sections, poisson_env, auxbas_pw_pool, irep)
1406 eold = ehfx
1407 END IF
1408
1409 END DO
1410
1411 ! *** Set the total HFX energy
1412 energy%ex = ehfx + ehfxrt
1413
1414 ! *** Add Core-Hamiltonian-Matrix ***
1415 DO ispin = 1, nspins
1416 DO img = 1, nimages
1417 CALL dbcsr_add(matrix_ks(ispin, img)%matrix, matrix_h(1, img)%matrix, &
1418 1.0_dp, 1.0_dp)
1419 END DO
1420 END DO
1421 IF (use_virial .AND. calculate_forces) THEN
1422 virial%pv_exx = virial%pv_exx - virial%pv_fock_4c
1423 virial%pv_virial = virial%pv_virial - virial%pv_fock_4c
1424 virial%pv_calculate = .false.
1425 END IF
1426
1427 !! If we perform adiabatic rescaling we are now able to rescale the xc-potential
1428 IF (do_adiabatic_rescaling) THEN
1429 CALL rescale_xc_potential(qs_env, matrix_ks, rho, energy, v_rspace_new, v_tau_rspace, &
1430 hf_energy, just_energy, calculate_forces, use_virial)
1431 END IF ! do_adiabatic_rescaling
1432
1433 !update the hfx aux_fit matrixIF (dft_control%do_admm) THEN
1434 IF (dft_control%do_admm) THEN
1435 DO ispin = 1, nspins
1436 CALL dbcsr_add(matrix_ks_aux_fit_hfx(ispin)%matrix, matrix_ks_aux_fit(ispin)%matrix, &
1437 0.0_dp, 1.0_dp)
1438 END DO
1439 END IF
1440
1441 CALL timestop(handle)
1442
1443 END SUBROUTINE hfx_ks_matrix
1444
1445! **************************************************************************************************
1446!> \brief This routine modifies the xc section depending on the potential type
1447!> used for the HF exchange and the resulting correction term. Currently
1448!> three types of corrections are implemented:
1449!>
1450!> coulomb: Ex,hf = Ex,hf' + (PBEx-PBEx')
1451!> shortrange: Ex,hf = Ex,hf' + (XWPBEX-XWPBEX')
1452!> truncated: Ex,hf = Ex,hf' + ( (XWPBEX0-PBE_HOLE_TC_LR) -(XWPBEX0-PBE_HOLE_TC_LR)' )
1453!>
1454!> with ' denoting the auxiliary basis set and
1455!>
1456!> PBEx: PBE exchange functional
1457!> XWPBEX: PBE exchange hole for short-range potential (erfc(omega*r)/r)
1458!> XWPBEX0: PBE exchange hole for standard coulomb potential
1459!> PBE_HOLE_TC_LR: PBE exchange hole for longrange truncated coulomb potential
1460!>
1461!> Above explanation is correct for the deafult case. If a specific functional is requested
1462!> for the correction term (cfun), we get
1463!> Ex,hf = Ex,hf' + (cfun-cfun')
1464!> for all cases of operators.
1465!>
1466!> \param x_data ...
1467!> \param xc_section the original xc_section
1468!> \param admm_env the ADMM environment
1469!> \par History
1470!> 12.2009 created [Manuel Guidon]
1471!> 05.2021 simplify for case of no correction [JGH]
1472!> \author Manuel Guidon
1473! **************************************************************************************************
1474 SUBROUTINE create_admm_xc_section(x_data, xc_section, admm_env)
1475 TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data
1476 TYPE(section_vals_type), POINTER :: xc_section
1477 TYPE(admm_type), POINTER :: admm_env
1478
1479 LOGICAL, PARAMETER :: debug_functional = .false.
1480#if defined (__LIBXC)
1481 REAL(kind=dp), PARAMETER :: x_factor_c = 0.930525736349100025_dp
1482#endif
1483
1484 CHARACTER(LEN=20) :: name_x_func
1485 INTEGER :: hfx_potential_type, ifun, iounit, nfun
1486 LOGICAL :: funct_found
1487 REAL(dp) :: cutoff_radius, hfx_fraction, omega, &
1488 scale_coulomb, scale_longrange, scale_x
1489 TYPE(cp_logger_type), POINTER :: logger
1490 TYPE(section_vals_type), POINTER :: xc_fun, xc_fun_section
1491
1492 logger => cp_get_default_logger()
1493 NULLIFY (admm_env%xc_section_aux, admm_env%xc_section_primary)
1494
1495 !! ** Duplicate existing xc-section
1496 CALL section_vals_duplicate(xc_section, admm_env%xc_section_aux)
1497 CALL section_vals_duplicate(xc_section, admm_env%xc_section_primary)
1498 !** Now modify the auxiliary basis
1499 !** First remove all functionals
1500 xc_fun_section => section_vals_get_subs_vals(admm_env%xc_section_aux, "XC_FUNCTIONAL")
1501
1502 !* Overwrite possible shortcut
1503 CALL section_vals_val_set(xc_fun_section, "_SECTION_PARAMETERS_", &
1504 i_val=xc_funct_no_shortcut)
1505
1506 !** Get number of Functionals in the list
1507 ifun = 0
1508 nfun = 0
1509 DO
1510 ifun = ifun + 1
1511 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1512 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1513 nfun = nfun + 1
1514 END DO
1515
1516 ifun = 0
1517 DO ifun = 1, nfun
1518 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=1)
1519 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1520 CALL section_vals_remove_values(xc_fun)
1521 END DO
1522
1523 IF (ASSOCIATED(x_data)) THEN
1524 hfx_potential_type = x_data(1, 1)%potential_parameter%potential_type
1525 hfx_fraction = x_data(1, 1)%general_parameter%fraction
1526 ELSE
1527 cpwarn("ADMM requested without a DFT%XC%HF section. It will be ignored for the SCF.")
1528 admm_env%aux_exch_func = do_admm_aux_exch_func_none
1529 END IF
1530
1531 !in case of no admm exchange corr., no auxiliary exchange functional needed
1532 IF (admm_env%aux_exch_func == do_admm_aux_exch_func_none) THEN
1533 CALL section_vals_val_set(xc_fun_section, "_SECTION_PARAMETERS_", &
1534 i_val=xc_none)
1535 hfx_fraction = 0.0_dp
1536 ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_default) THEN
1537 ! default PBE Functional
1538 !! ** Add functionals evaluated with auxiliary basis
1539 SELECT CASE (hfx_potential_type)
1540 CASE (do_potential_coulomb)
1541 CALL section_vals_val_set(xc_fun_section, "PBE%_SECTION_PARAMETERS_", &
1542 l_val=.true.)
1543 CALL section_vals_val_set(xc_fun_section, "PBE%SCALE_X", &
1544 r_val=-hfx_fraction)
1545 CALL section_vals_val_set(xc_fun_section, "PBE%SCALE_C", &
1546 r_val=0.0_dp)
1547 CASE (do_potential_short)
1548 omega = x_data(1, 1)%potential_parameter%omega
1549 CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1550 l_val=.true.)
1551 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1552 r_val=-hfx_fraction)
1553 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1554 r_val=0.0_dp)
1555 CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1556 r_val=omega)
1557 CASE (do_potential_truncated)
1558 cutoff_radius = x_data(1, 1)%potential_parameter%cutoff_radius
1559 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%_SECTION_PARAMETERS_", &
1560 l_val=.true.)
1561 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1562 r_val=hfx_fraction)
1563 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
1564 r_val=cutoff_radius)
1565 CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1566 l_val=.true.)
1567 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1568 r_val=0.0_dp)
1569 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1570 r_val=-hfx_fraction)
1571 CASE (do_potential_long)
1572 omega = x_data(1, 1)%potential_parameter%omega
1573 CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1574 l_val=.true.)
1575 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1576 r_val=hfx_fraction)
1577 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1578 r_val=-hfx_fraction)
1579 CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1580 r_val=omega)
1581 CASE (do_potential_mix_cl)
1582 omega = x_data(1, 1)%potential_parameter%omega
1583 scale_coulomb = x_data(1, 1)%potential_parameter%scale_coulomb
1584 scale_longrange = x_data(1, 1)%potential_parameter%scale_longrange
1585 CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1586 l_val=.true.)
1587 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1588 r_val=hfx_fraction*scale_longrange)
1589 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1590 r_val=-hfx_fraction*(scale_longrange + scale_coulomb))
1591 CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1592 r_val=omega)
1593 CASE (do_potential_mix_cl_trunc)
1594 omega = x_data(1, 1)%potential_parameter%omega
1595 cutoff_radius = x_data(1, 1)%potential_parameter%cutoff_radius
1596 scale_coulomb = x_data(1, 1)%potential_parameter%scale_coulomb
1597 scale_longrange = x_data(1, 1)%potential_parameter%scale_longrange
1598 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%_SECTION_PARAMETERS_", &
1599 l_val=.true.)
1600 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1601 r_val=hfx_fraction*(scale_longrange + scale_coulomb))
1602 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
1603 r_val=cutoff_radius)
1604 CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1605 l_val=.true.)
1606 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1607 r_val=hfx_fraction*scale_longrange)
1608 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1609 r_val=-hfx_fraction*(scale_longrange + scale_coulomb))
1610 CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1611 r_val=omega)
1612 CASE DEFAULT
1613 cpabort("Unknown potential operator!")
1614 END SELECT
1615
1616 !** Now modify the functionals for the primary basis
1617 xc_fun_section => section_vals_get_subs_vals(admm_env%xc_section_primary, "XC_FUNCTIONAL")
1618 !* Overwrite possible shortcut
1619 CALL section_vals_val_set(xc_fun_section, "_SECTION_PARAMETERS_", &
1620 i_val=xc_funct_no_shortcut)
1621
1622 SELECT CASE (hfx_potential_type)
1623 CASE (do_potential_coulomb)
1624 ifun = 0
1625 funct_found = .false.
1626 DO
1627 ifun = ifun + 1
1628 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1629 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1630 IF (xc_fun%section%name == "PBE") THEN
1631 funct_found = .true.
1632 END IF
1633 END DO
1634 IF (.NOT. funct_found) THEN
1635 CALL section_vals_val_set(xc_fun_section, "PBE%_SECTION_PARAMETERS_", &
1636 l_val=.true.)
1637 CALL section_vals_val_set(xc_fun_section, "PBE%SCALE_X", &
1638 r_val=hfx_fraction)
1639 CALL section_vals_val_set(xc_fun_section, "PBE%SCALE_C", &
1640 r_val=0.0_dp)
1641 ELSE
1642 CALL section_vals_val_get(xc_fun_section, "PBE%SCALE_X", &
1643 r_val=scale_x)
1644 scale_x = scale_x + hfx_fraction
1645 CALL section_vals_val_set(xc_fun_section, "PBE%SCALE_X", &
1646 r_val=scale_x)
1647 END IF
1648 CASE (do_potential_short)
1649 omega = x_data(1, 1)%potential_parameter%omega
1650 ifun = 0
1651 funct_found = .false.
1652 DO
1653 ifun = ifun + 1
1654 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1655 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1656 IF (xc_fun%section%name == "XWPBE") THEN
1657 funct_found = .true.
1658 END IF
1659 END DO
1660 IF (.NOT. funct_found) THEN
1661 CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1662 l_val=.true.)
1663 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1664 r_val=hfx_fraction)
1665 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1666 r_val=0.0_dp)
1667 CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1668 r_val=omega)
1669 ELSE
1670 CALL section_vals_val_get(xc_fun_section, "XWPBE%SCALE_X", &
1671 r_val=scale_x)
1672 scale_x = scale_x + hfx_fraction
1673 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1674 r_val=scale_x)
1675 END IF
1676 CASE (do_potential_long)
1677 omega = x_data(1, 1)%potential_parameter%omega
1678 ifun = 0
1679 funct_found = .false.
1680 DO
1681 ifun = ifun + 1
1682 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1683 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1684 IF (xc_fun%section%name == "XWPBE") THEN
1685 funct_found = .true.
1686 END IF
1687 END DO
1688 IF (.NOT. funct_found) THEN
1689 CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1690 l_val=.true.)
1691 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1692 r_val=-hfx_fraction)
1693 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1694 r_val=hfx_fraction)
1695 CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1696 r_val=omega)
1697 ELSE
1698 CALL section_vals_val_get(xc_fun_section, "XWPBE%SCALE_X", &
1699 r_val=scale_x)
1700 scale_x = scale_x - hfx_fraction
1701 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1702 r_val=scale_x)
1703 CALL section_vals_val_get(xc_fun_section, "XWPBE%SCALE_X0", &
1704 r_val=scale_x)
1705 scale_x = scale_x + hfx_fraction
1706 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1707 r_val=scale_x)
1708
1709 CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1710 r_val=omega)
1711 END IF
1712 CASE (do_potential_truncated)
1713 cutoff_radius = x_data(1, 1)%potential_parameter%cutoff_radius
1714 ifun = 0
1715 funct_found = .false.
1716 DO
1717 ifun = ifun + 1
1718 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1719 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1720 IF (xc_fun%section%name == "PBE_HOLE_T_C_LR") THEN
1721 funct_found = .true.
1722 END IF
1723 END DO
1724 IF (.NOT. funct_found) THEN
1725 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%_SECTION_PARAMETERS_", &
1726 l_val=.true.)
1727 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1728 r_val=-hfx_fraction)
1729 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
1730 r_val=cutoff_radius)
1731 ELSE
1732 CALL section_vals_val_get(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1733 r_val=scale_x)
1734 scale_x = scale_x - hfx_fraction
1735 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1736 r_val=scale_x)
1737 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
1738 r_val=cutoff_radius)
1739 END IF
1740 ifun = 0
1741 funct_found = .false.
1742 DO
1743 ifun = ifun + 1
1744 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1745 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1746 IF (xc_fun%section%name == "XWPBE") THEN
1747 funct_found = .true.
1748 END IF
1749 END DO
1750 IF (.NOT. funct_found) THEN
1751 CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1752 l_val=.true.)
1753 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1754 r_val=hfx_fraction)
1755 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1756 r_val=0.0_dp)
1757
1758 ELSE
1759 CALL section_vals_val_get(xc_fun_section, "XWPBE%SCALE_X0", &
1760 r_val=scale_x)
1761 scale_x = scale_x + hfx_fraction
1762 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1763 r_val=scale_x)
1764 END IF
1765 CASE (do_potential_mix_cl_trunc)
1766 cutoff_radius = x_data(1, 1)%potential_parameter%cutoff_radius
1767 omega = x_data(1, 1)%potential_parameter%omega
1768 scale_coulomb = x_data(1, 1)%potential_parameter%scale_coulomb
1769 scale_longrange = x_data(1, 1)%potential_parameter%scale_longrange
1770 ifun = 0
1771 funct_found = .false.
1772 DO
1773 ifun = ifun + 1
1774 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1775 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1776 IF (xc_fun%section%name == "PBE_HOLE_T_C_LR") THEN
1777 funct_found = .true.
1778 END IF
1779 END DO
1780 IF (.NOT. funct_found) THEN
1781 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%_SECTION_PARAMETERS_", &
1782 l_val=.true.)
1783 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1784 r_val=-hfx_fraction*(scale_coulomb + scale_longrange))
1785 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
1786 r_val=cutoff_radius)
1787
1788 ELSE
1789 CALL section_vals_val_get(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1790 r_val=scale_x)
1791 scale_x = scale_x - hfx_fraction*(scale_coulomb + scale_longrange)
1792 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1793 r_val=scale_x)
1794 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
1795 r_val=cutoff_radius)
1796 END IF
1797 ifun = 0
1798 funct_found = .false.
1799 DO
1800 ifun = ifun + 1
1801 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1802 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1803 IF (xc_fun%section%name == "XWPBE") THEN
1804 funct_found = .true.
1805 END IF
1806 END DO
1807 IF (.NOT. funct_found) THEN
1808 CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1809 l_val=.true.)
1810 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1811 r_val=hfx_fraction*(scale_coulomb + scale_longrange))
1812 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1813 r_val=-hfx_fraction*scale_longrange)
1814 CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1815 r_val=omega)
1816
1817 ELSE
1818 CALL section_vals_val_get(xc_fun_section, "XWPBE%SCALE_X0", &
1819 r_val=scale_x)
1820 scale_x = scale_x + hfx_fraction*(scale_coulomb + scale_longrange)
1821 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1822 r_val=scale_x)
1823 CALL section_vals_val_get(xc_fun_section, "XWPBE%SCALE_X", &
1824 r_val=scale_x)
1825 scale_x = scale_x - hfx_fraction*scale_longrange
1826 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1827 r_val=scale_x)
1828
1829 CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1830 r_val=omega)
1831 END IF
1832 CASE (do_potential_mix_cl)
1833 omega = x_data(1, 1)%potential_parameter%omega
1834 scale_coulomb = x_data(1, 1)%potential_parameter%scale_coulomb
1835 scale_longrange = x_data(1, 1)%potential_parameter%scale_longrange
1836 ifun = 0
1837 funct_found = .false.
1838 DO
1839 ifun = ifun + 1
1840 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1841 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1842 IF (xc_fun%section%name == "XWPBE") THEN
1843 funct_found = .true.
1844 END IF
1845 END DO
1846 IF (.NOT. funct_found) THEN
1847 CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1848 l_val=.true.)
1849 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1850 r_val=hfx_fraction*(scale_coulomb + scale_longrange))
1851 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1852 r_val=-hfx_fraction*scale_longrange)
1853 CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1854 r_val=omega)
1855
1856 ELSE
1857 CALL section_vals_val_get(xc_fun_section, "XWPBE%SCALE_X0", &
1858 r_val=scale_x)
1859 scale_x = scale_x + hfx_fraction*(scale_coulomb + scale_longrange)
1860 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1861 r_val=scale_x)
1862
1863 CALL section_vals_val_get(xc_fun_section, "XWPBE%SCALE_X", &
1864 r_val=scale_x)
1865 scale_x = scale_x - hfx_fraction*scale_longrange
1866 CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1867 r_val=scale_x)
1868
1869 CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1870 r_val=omega)
1871 END IF
1872 END SELECT
1873 ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_default_libxc) THEN
1874 ! default PBE Functional
1875 !! ** Add functionals evaluated with auxiliary basis
1876#if defined (__LIBXC)
1877 SELECT CASE (hfx_potential_type)
1878 CASE (do_potential_coulomb)
1879 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
1880 l_val=.true.)
1881 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
1882 r_val=-hfx_fraction)
1883 CASE (do_potential_short)
1884 omega = x_data(1, 1)%potential_parameter%omega
1885 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
1886 l_val=.true.)
1887 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
1888 r_val=-hfx_fraction)
1889 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
1890 r_val=omega)
1891 CASE (do_potential_truncated)
1892 cutoff_radius = x_data(1, 1)%potential_parameter%cutoff_radius
1893 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%_SECTION_PARAMETERS_", &
1894 l_val=.true.)
1895 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1896 r_val=hfx_fraction)
1897 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
1898 r_val=cutoff_radius)
1899 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
1900 l_val=.true.)
1901 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
1902 r_val=-hfx_fraction)
1903 CASE (do_potential_long)
1904 omega = x_data(1, 1)%potential_parameter%omega
1905 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
1906 l_val=.true.)
1907 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
1908 r_val=hfx_fraction)
1909 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
1910 r_val=omega)
1911 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
1912 l_val=.true.)
1913 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
1914 r_val=-hfx_fraction)
1915 CASE (do_potential_mix_cl)
1916 omega = x_data(1, 1)%potential_parameter%omega
1917 scale_coulomb = x_data(1, 1)%potential_parameter%scale_coulomb
1918 scale_longrange = x_data(1, 1)%potential_parameter%scale_longrange
1919 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
1920 l_val=.true.)
1921 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
1922 r_val=hfx_fraction*scale_longrange)
1923 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
1924 r_val=omega)
1925 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
1926 l_val=.true.)
1927 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
1928 r_val=-hfx_fraction*(scale_longrange + scale_coulomb))
1929 CASE (do_potential_mix_cl_trunc)
1930 omega = x_data(1, 1)%potential_parameter%omega
1931 cutoff_radius = x_data(1, 1)%potential_parameter%cutoff_radius
1932 scale_coulomb = x_data(1, 1)%potential_parameter%scale_coulomb
1933 scale_longrange = x_data(1, 1)%potential_parameter%scale_longrange
1934 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%_SECTION_PARAMETERS_", &
1935 l_val=.true.)
1936 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1937 r_val=hfx_fraction*(scale_longrange + scale_coulomb))
1938 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
1939 r_val=cutoff_radius)
1940 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
1941 l_val=.true.)
1942 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
1943 r_val=hfx_fraction*scale_longrange)
1944 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
1945 r_val=omega)
1946 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
1947 l_val=.true.)
1948 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
1949 r_val=-hfx_fraction*(scale_longrange + scale_coulomb))
1950 CASE DEFAULT
1951 cpabort("Unknown potential operator!")
1952 END SELECT
1953
1954 !** Now modify the functionals for the primary basis
1955 xc_fun_section => section_vals_get_subs_vals(admm_env%xc_section_primary, "XC_FUNCTIONAL")
1956 !* Overwrite possible shortcut
1957 CALL section_vals_val_set(xc_fun_section, "_SECTION_PARAMETERS_", &
1958 i_val=xc_funct_no_shortcut)
1959
1960 SELECT CASE (hfx_potential_type)
1961 CASE (do_potential_coulomb)
1962 ifun = 0
1963 funct_found = .false.
1964 DO
1965 ifun = ifun + 1
1966 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1967 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1968 IF (xc_fun%section%name == "GGA_X_PBE") THEN
1969 funct_found = .true.
1970 END IF
1971 END DO
1972 IF (.NOT. funct_found) THEN
1973 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
1974 l_val=.true.)
1975 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
1976 r_val=hfx_fraction)
1977 ELSE
1978 CALL section_vals_val_get(xc_fun_section, "GGA_X_PBE%SCALE", &
1979 r_val=scale_x)
1980 scale_x = scale_x + hfx_fraction
1981 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
1982 r_val=scale_x)
1983 END IF
1984 CASE (do_potential_short)
1985 omega = x_data(1, 1)%potential_parameter%omega
1986 ifun = 0
1987 funct_found = .false.
1988 DO
1989 ifun = ifun + 1
1990 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1991 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1992 IF (xc_fun%section%name == "GGA_X_WPBEH") THEN
1993 funct_found = .true.
1994 END IF
1995 END DO
1996 IF (.NOT. funct_found) THEN
1997 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
1998 l_val=.true.)
1999 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2000 r_val=hfx_fraction)
2001 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
2002 r_val=omega)
2003 ELSE
2004 CALL section_vals_val_get(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2005 r_val=scale_x)
2006 scale_x = scale_x + hfx_fraction
2007 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2008 r_val=scale_x)
2009 END IF
2010 CASE (do_potential_long)
2011 omega = x_data(1, 1)%potential_parameter%omega
2012 ifun = 0
2013 funct_found = .false.
2014 DO
2015 ifun = ifun + 1
2016 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2017 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2018 IF (xc_fun%section%name == "GGA_X_WPBEH") THEN
2019 funct_found = .true.
2020 END IF
2021 END DO
2022 IF (.NOT. funct_found) THEN
2023 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
2024 l_val=.true.)
2025 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2026 r_val=-hfx_fraction)
2027 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
2028 r_val=omega)
2029 ELSE
2030 CALL section_vals_val_get(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2031 r_val=scale_x)
2032 scale_x = scale_x - hfx_fraction
2033 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2034 r_val=scale_x)
2035
2036 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
2037 r_val=omega)
2038 END IF
2039 ifun = 0
2040 funct_found = .false.
2041 DO
2042 ifun = ifun + 1
2043 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2044 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2045 IF (xc_fun%section%name == "GGA_X_PBE") THEN
2046 funct_found = .true.
2047 END IF
2048 END DO
2049 IF (.NOT. funct_found) THEN
2050 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
2051 l_val=.true.)
2052 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
2053 r_val=hfx_fraction)
2054 ELSE
2055 CALL section_vals_val_get(xc_fun_section, "GGA_X_PBE%SCALE", &
2056 r_val=scale_x)
2057 scale_x = scale_x + hfx_fraction
2058 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
2059 r_val=scale_x)
2060 END IF
2061 CASE (do_potential_truncated)
2062 cutoff_radius = x_data(1, 1)%potential_parameter%cutoff_radius
2063 ifun = 0
2064 funct_found = .false.
2065 DO
2066 ifun = ifun + 1
2067 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2068 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2069 IF (xc_fun%section%name == "PBE_HOLE_T_C_LR") THEN
2070 funct_found = .true.
2071 END IF
2072 END DO
2073 IF (.NOT. funct_found) THEN
2074 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%_SECTION_PARAMETERS_", &
2075 l_val=.true.)
2076 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
2077 r_val=-hfx_fraction)
2078 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
2079 r_val=cutoff_radius)
2080
2081 ELSE
2082 CALL section_vals_val_get(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
2083 r_val=scale_x)
2084 scale_x = scale_x - hfx_fraction
2085 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
2086 r_val=scale_x)
2087 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
2088 r_val=cutoff_radius)
2089 END IF
2090 ifun = 0
2091 funct_found = .false.
2092 DO
2093 ifun = ifun + 1
2094 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2095 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2096 IF (xc_fun%section%name == "GGA_X_PBE") THEN
2097 funct_found = .true.
2098 END IF
2099 END DO
2100 IF (.NOT. funct_found) THEN
2101 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
2102 l_val=.true.)
2103 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
2104 r_val=hfx_fraction)
2105
2106 ELSE
2107 CALL section_vals_val_get(xc_fun_section, "GGA_X_PBE%SCALE", &
2108 r_val=scale_x)
2109 scale_x = scale_x + hfx_fraction
2110 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
2111 r_val=scale_x)
2112 END IF
2113 CASE (do_potential_mix_cl_trunc)
2114 cutoff_radius = x_data(1, 1)%potential_parameter%cutoff_radius
2115 omega = x_data(1, 1)%potential_parameter%omega
2116 scale_coulomb = x_data(1, 1)%potential_parameter%scale_coulomb
2117 scale_longrange = x_data(1, 1)%potential_parameter%scale_longrange
2118 ifun = 0
2119 funct_found = .false.
2120 DO
2121 ifun = ifun + 1
2122 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2123 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2124 IF (xc_fun%section%name == "PBE_HOLE_T_C_LR") THEN
2125 funct_found = .true.
2126 END IF
2127 END DO
2128 IF (.NOT. funct_found) THEN
2129 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%_SECTION_PARAMETERS_", &
2130 l_val=.true.)
2131 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
2132 r_val=-hfx_fraction*(scale_coulomb + scale_longrange))
2133 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
2134 r_val=cutoff_radius)
2135
2136 ELSE
2137 CALL section_vals_val_get(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
2138 r_val=scale_x)
2139 scale_x = scale_x - hfx_fraction*(scale_coulomb + scale_longrange)
2140 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
2141 r_val=scale_x)
2142 CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
2143 r_val=cutoff_radius)
2144 END IF
2145 ifun = 0
2146 funct_found = .false.
2147 DO
2148 ifun = ifun + 1
2149 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2150 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2151 IF (xc_fun%section%name == "GGA_X_WPBEH") THEN
2152 funct_found = .true.
2153 END IF
2154 END DO
2155 IF (.NOT. funct_found) THEN
2156 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
2157 l_val=.true.)
2158 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2159 r_val=-hfx_fraction*scale_longrange)
2160 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
2161 r_val=omega)
2162
2163 ELSE
2164 CALL section_vals_val_get(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2165 r_val=scale_x)
2166 scale_x = scale_x - hfx_fraction*scale_longrange
2167 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2168 r_val=scale_x)
2169
2170 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
2171 r_val=omega)
2172 END IF
2173 ifun = 0
2174 funct_found = .false.
2175 DO
2176 ifun = ifun + 1
2177 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2178 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2179 IF (xc_fun%section%name == "GGA_X_PBE") THEN
2180 funct_found = .true.
2181 END IF
2182 END DO
2183 IF (.NOT. funct_found) THEN
2184 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
2185 l_val=.true.)
2186 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
2187 r_val=hfx_fraction*(scale_coulomb + scale_longrange))
2188 ELSE
2189 CALL section_vals_val_get(xc_fun_section, "GGA_X_PBE%SCALE", &
2190 r_val=scale_x)
2191 scale_x = scale_x + hfx_fraction*(scale_coulomb + scale_longrange)
2192 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
2193 r_val=scale_x)
2194 END IF
2195 CASE (do_potential_mix_cl)
2196 omega = x_data(1, 1)%potential_parameter%omega
2197 scale_coulomb = x_data(1, 1)%potential_parameter%scale_coulomb
2198 scale_longrange = x_data(1, 1)%potential_parameter%scale_longrange
2199 ifun = 0
2200 funct_found = .false.
2201 DO
2202 ifun = ifun + 1
2203 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2204 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2205 IF (xc_fun%section%name == "GGA_X_WPBEH") THEN
2206 funct_found = .true.
2207 END IF
2208 END DO
2209 IF (.NOT. funct_found) THEN
2210 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
2211 l_val=.true.)
2212 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2213 r_val=-hfx_fraction*scale_longrange)
2214 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
2215 r_val=omega)
2216
2217 ELSE
2218 CALL section_vals_val_get(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2219 r_val=scale_x)
2220 scale_x = scale_x - hfx_fraction*scale_longrange
2221 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2222 r_val=scale_x)
2223
2224 CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
2225 r_val=omega)
2226 END IF
2227 ifun = 0
2228 funct_found = .false.
2229 DO
2230 ifun = ifun + 1
2231 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2232 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2233 IF (xc_fun%section%name == "GGA_X_PBE") THEN
2234 funct_found = .true.
2235 END IF
2236 END DO
2237 IF (.NOT. funct_found) THEN
2238 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
2239 l_val=.true.)
2240 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
2241 r_val=hfx_fraction*(scale_coulomb + scale_longrange))
2242 ELSE
2243 CALL section_vals_val_get(xc_fun_section, "GGA_X_PBE%SCALE", &
2244 r_val=scale_x)
2245 scale_x = scale_x + hfx_fraction*(scale_coulomb + scale_longrange)
2246 CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
2247 r_val=scale_x)
2248 END IF
2249 END SELECT
2250#else
2251 CALL cp_abort(__location__, "In order use a LibXC-based ADMM "// &
2252 "exchange correction functionals, you have to compile and link against LibXC!")
2253#endif
2254
2255 ! PBEX (always bare form), OPTX and Becke88 functional
2256 ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_pbex .OR. &
2257 admm_env%aux_exch_func == do_admm_aux_exch_func_opt .OR. &
2258 admm_env%aux_exch_func == do_admm_aux_exch_func_bee) THEN
2259 IF (admm_env%aux_exch_func == do_admm_aux_exch_func_pbex) THEN
2260 name_x_func = 'PBE'
2261 ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_opt) THEN
2262 name_x_func = 'OPTX'
2263 ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_bee) THEN
2264 name_x_func = 'BECKE88'
2265 END IF
2266 !primary basis
2267 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%_SECTION_PARAMETERS_", &
2268 l_val=.true.)
2269 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%SCALE_X", &
2270 r_val=-hfx_fraction)
2271
2272 IF (admm_env%aux_exch_func == do_admm_aux_exch_func_pbex) THEN
2273 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%SCALE_C", r_val=0.0_dp)
2274 END IF
2275
2276 IF (admm_env%aux_exch_func == do_admm_aux_exch_func_opt) THEN
2277 IF (admm_env%aux_exch_func_param) THEN
2278 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%A1", &
2279 r_val=admm_env%aux_x_param(1))
2280 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%A2", &
2281 r_val=admm_env%aux_x_param(2))
2282 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%GAMMA", &
2283 r_val=admm_env%aux_x_param(3))
2284 END IF
2285 END IF
2286
2287 !** Now modify the functionals for the primary basis
2288 xc_fun_section => section_vals_get_subs_vals(admm_env%xc_section_primary, "XC_FUNCTIONAL")
2289 !* Overwrite possible L")
2290 !* Overwrite possible shortcut
2291 CALL section_vals_val_set(xc_fun_section, "_SECTION_PARAMETERS_", &
2292 i_val=xc_funct_no_shortcut)
2293
2294 ifun = 0
2295 funct_found = .false.
2296 DO
2297 ifun = ifun + 1
2298 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2299 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2300 IF (xc_fun%section%name == trim(name_x_func)) THEN
2301 funct_found = .true.
2302 END IF
2303 END DO
2304 IF (.NOT. funct_found) THEN
2305 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%_SECTION_PARAMETERS_", &
2306 l_val=.true.)
2307 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%SCALE_X", &
2308 r_val=hfx_fraction)
2309 IF (admm_env%aux_exch_func == do_admm_aux_exch_func_pbex) THEN
2310 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%SCALE_C", &
2311 r_val=0.0_dp)
2312 ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_opt) THEN
2313 IF (admm_env%aux_exch_func_param) THEN
2314 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%A1", &
2315 r_val=admm_env%aux_x_param(1))
2316 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%A2", &
2317 r_val=admm_env%aux_x_param(2))
2318 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%GAMMA", &
2319 r_val=admm_env%aux_x_param(3))
2320 END IF
2321 END IF
2322
2323 ELSE
2324 CALL section_vals_val_get(xc_fun_section, trim(name_x_func)//"%SCALE_X", &
2325 r_val=scale_x)
2326 scale_x = scale_x + hfx_fraction
2327 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%SCALE_X", &
2328 r_val=scale_x)
2329 IF (admm_env%aux_exch_func == do_admm_aux_exch_func_opt) THEN
2330 cpassert(.NOT. admm_env%aux_exch_func_param)
2331 END IF
2332 END IF
2333
2334 ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_pbex_libxc .OR. &
2335 admm_env%aux_exch_func == do_admm_aux_exch_func_opt_libxc .OR. &
2336 admm_env%aux_exch_func == do_admm_aux_exch_func_sx_libxc .OR. &
2337 admm_env%aux_exch_func == do_admm_aux_exch_func_bee_libxc) THEN
2338#if defined(__LIBXC)
2339 IF (admm_env%aux_exch_func == do_admm_aux_exch_func_pbex_libxc) THEN
2340 name_x_func = 'GGA_X_PBE'
2341 ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_opt_libxc) THEN
2342 name_x_func = 'GGA_X_OPTX'
2343 ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_bee_libxc) THEN
2344 name_x_func = 'GGA_X_B88'
2345 ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_sx_libxc) THEN
2346 name_x_func = 'LDA_X'
2347 END IF
2348 !primary basis
2349 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%_SECTION_PARAMETERS_", &
2350 l_val=.true.)
2351 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%SCALE", &
2352 r_val=-hfx_fraction)
2353
2354 IF (admm_env%aux_exch_func == do_admm_aux_exch_func_opt_libxc) THEN
2355 IF (admm_env%aux_exch_func_param) THEN
2356 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%_A", &
2357 r_val=admm_env%aux_x_param(1))
2358 ! LibXC rescales the second parameter of the OPTX functional (see documentation there)
2359 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%_B", &
2360 r_val=admm_env%aux_x_param(2)/x_factor_c)
2361 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%_GAMMA", &
2362 r_val=admm_env%aux_x_param(3))
2363 END IF
2364 END IF
2365
2366 !** Now modify the functionals for the primary basis
2367 xc_fun_section => section_vals_get_subs_vals(admm_env%xc_section_primary, "XC_FUNCTIONAL")
2368 !* Overwrite possible L")
2369 !* Overwrite possible shortcut
2370 CALL section_vals_val_set(xc_fun_section, "_SECTION_PARAMETERS_", &
2371 i_val=xc_funct_no_shortcut)
2372
2373 ifun = 0
2374 funct_found = .false.
2375 DO
2376 ifun = ifun + 1
2377 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2378 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2379 IF (xc_fun%section%name == trim(name_x_func)) THEN
2380 funct_found = .true.
2381 END IF
2382 END DO
2383 IF (.NOT. funct_found) THEN
2384 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%_SECTION_PARAMETERS_", &
2385 l_val=.true.)
2386 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%SCALE", &
2387 r_val=hfx_fraction)
2388 IF (admm_env%aux_exch_func == do_admm_aux_exch_func_opt_libxc) THEN
2389 IF (admm_env%aux_exch_func_param) THEN
2390 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%_A", &
2391 r_val=admm_env%aux_x_param(1))
2392 ! LibXC rescales the second parameter of the OPTX functional (see documentation there)
2393 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%_B", &
2394 r_val=admm_env%aux_x_param(2)/x_factor_c)
2395 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%_GAMMA", &
2396 r_val=admm_env%aux_x_param(3))
2397 END IF
2398 END IF
2399
2400 ELSE
2401 CALL section_vals_val_get(xc_fun_section, trim(name_x_func)//"%SCALE", &
2402 r_val=scale_x)
2403 scale_x = scale_x + hfx_fraction
2404 CALL section_vals_val_set(xc_fun_section, trim(name_x_func)//"%SCALE", &
2405 r_val=scale_x)
2406 IF (admm_env%aux_exch_func == do_admm_aux_exch_func_opt_libxc) THEN
2407 cpassert(.NOT. admm_env%aux_exch_func_param)
2408 END IF
2409 END IF
2410#else
2411 CALL cp_abort(__location__, "In order use a LibXC-based ADMM "// &
2412 "exchange correction functionals, you have to compile and link against LibXC!")
2413#endif
2414
2415 ELSE
2416 cpabort("Unknown exchange correction functional!")
2417 END IF
2418
2419 IF (debug_functional) THEN
2420 iounit = cp_logger_get_default_io_unit(logger)
2421 IF (iounit > 0) THEN
2422 WRITE (iounit, "(A)") " ADMM Primary Basis Set Functional"
2423 END IF
2424 xc_fun_section => section_vals_get_subs_vals(admm_env%xc_section_primary, "XC_FUNCTIONAL")
2425 ifun = 0
2426 funct_found = .false.
2427 DO
2428 ifun = ifun + 1
2429 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2430 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2431
2432 scale_x = -1000.0_dp
2433 IF (xc_fun%section%name /= "LYP" .AND. xc_fun%section%name /= "VWN") THEN
2434 CALL section_vals_val_get(xc_fun, "SCALE_X", r_val=scale_x)
2435 END IF
2436 IF (xc_fun%section%name == "XWPBE") THEN
2437 CALL section_vals_val_get(xc_fun, "SCALE_X0", r_val=hfx_fraction)
2438 IF (iounit > 0) THEN
2439 WRITE (iounit, "(T5,A,T25,2F10.3)") trim(xc_fun%section%name), scale_x, hfx_fraction
2440 END IF
2441 ELSE
2442 IF (iounit > 0) THEN
2443 WRITE (iounit, "(T5,A,T25,F10.3)") trim(xc_fun%section%name), scale_x
2444 END IF
2445 END IF
2446 END DO
2447
2448 IF (iounit > 0) THEN
2449 WRITE (iounit, "(A)") " Auxiliary Basis Set Functional"
2450 END IF
2451 xc_fun_section => section_vals_get_subs_vals(admm_env%xc_section_aux, "XC_FUNCTIONAL")
2452 ifun = 0
2453 funct_found = .false.
2454 DO
2455 ifun = ifun + 1
2456 xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2457 IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2458 scale_x = -1000.0_dp
2459 IF (xc_fun%section%name /= "LYP" .AND. xc_fun%section%name /= "VWN") THEN
2460 CALL section_vals_val_get(xc_fun, "SCALE_X", r_val=scale_x)
2461 END IF
2462 IF (xc_fun%section%name == "XWPBE") THEN
2463 CALL section_vals_val_get(xc_fun, "SCALE_X0", r_val=hfx_fraction)
2464 IF (iounit > 0) THEN
2465 WRITE (iounit, "(T5,A,T25,2F10.3)") trim(xc_fun%section%name), scale_x, hfx_fraction
2466 END IF
2467 ELSE
2468 IF (iounit > 0) THEN
2469 WRITE (iounit, "(T5,A,T25,F10.3)") trim(xc_fun%section%name), scale_x
2470 END IF
2471 END IF
2472 END DO
2473 END IF
2474
2475 END SUBROUTINE create_admm_xc_section
2476
2477! **************************************************************************************************
2478!> \brief Add the hfx contributions to the Hamiltonian
2479!>
2480!> \param matrix_ks Kohn-Sham matrix (updated on exit)
2481!> \param rho_ao electron density expressed in terms of atomic orbitals
2482!> \param qs_env Quickstep environment
2483!> \param update_energy whether to update energy (default: yes)
2484!> \param recalc_integrals whether to recalculate integrals (default: value of HF%TREAT_LSD_IN_CORE)
2485!> \param external_hfx_sections ...
2486!> \param external_x_data ...
2487!> \param external_para_env ...
2488!> \note
2489!> Simplified version of subroutine hfx_ks_matrix()
2490! **************************************************************************************************
2491 SUBROUTINE tddft_hfx_matrix(matrix_ks, rho_ao, qs_env, update_energy, recalc_integrals, &
2492 external_hfx_sections, external_x_data, external_para_env)
2493 TYPE(dbcsr_p_type), DIMENSION(:), INTENT(INOUT), &
2494 TARGET :: matrix_ks, rho_ao
2495 TYPE(qs_environment_type), POINTER :: qs_env
2496 LOGICAL, INTENT(IN), OPTIONAL :: update_energy, recalc_integrals
2497 TYPE(section_vals_type), OPTIONAL, POINTER :: external_hfx_sections
2498 TYPE(hfx_type), DIMENSION(:, :), OPTIONAL, TARGET :: external_x_data
2499 TYPE(mp_para_env_type), OPTIONAL, POINTER :: external_para_env
2500
2501 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddft_hfx_matrix'
2502
2503 INTEGER :: handle, irep, ispin, mspin, n_rep_hf, &
2504 nspins
2505 LOGICAL :: distribute_fock_matrix, &
2506 hfx_treat_lsd_in_core, &
2507 my_update_energy, s_mstruct_changed
2508 REAL(kind=dp) :: eh1, ehfx
2509 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks_kp, rho_ao_kp
2510 TYPE(dft_control_type), POINTER :: dft_control
2511 TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data
2512 TYPE(mp_para_env_type), POINTER :: para_env
2513 TYPE(qs_energy_type), POINTER :: energy
2514 TYPE(section_vals_type), POINTER :: hfx_sections, input
2515
2516 CALL timeset(routinen, handle)
2517
2518 NULLIFY (dft_control, hfx_sections, input, para_env, matrix_ks_kp, rho_ao_kp)
2519
2520 CALL get_qs_env(qs_env=qs_env, &
2521 dft_control=dft_control, &
2522 energy=energy, &
2523 input=input, &
2524 para_env=para_env, &
2525 s_mstruct_changed=s_mstruct_changed, &
2526 x_data=x_data)
2527
2528 ! This should probably be the HF section from the TDDFPT XC section!
2529 hfx_sections => section_vals_get_subs_vals(input, "DFT%XC%HF")
2530
2531 IF (PRESENT(external_hfx_sections)) hfx_sections => external_hfx_sections
2532 IF (PRESENT(external_x_data)) x_data => external_x_data
2533 IF (PRESENT(external_para_env)) para_env => external_para_env
2534
2535 my_update_energy = .true.
2536 IF (PRESENT(update_energy)) my_update_energy = update_energy
2537
2538 IF (PRESENT(recalc_integrals)) s_mstruct_changed = recalc_integrals
2539
2540 cpassert(dft_control%nimages == 1)
2541 nspins = dft_control%nspins
2542
2543 CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf)
2544 CALL section_vals_val_get(hfx_sections, "TREAT_LSD_IN_CORE", l_val=hfx_treat_lsd_in_core, &
2545 i_rep_section=1)
2546
2547 CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf)
2548 distribute_fock_matrix = .true.
2549
2550 mspin = 1
2551 IF (hfx_treat_lsd_in_core) mspin = nspins
2552
2553 matrix_ks_kp(1:nspins, 1:1) => matrix_ks(1:nspins)
2554 rho_ao_kp(1:nspins, 1:1) => rho_ao(1:nspins)
2555
2556 DO irep = 1, n_rep_hf
2557 ! the real hfx calulation
2558 ehfx = 0.0_dp
2559
2560 IF (x_data(irep, 1)%do_hfx_ri) THEN
2561 CALL hfx_ri_update_ks(qs_env, x_data(irep, 1)%ri_data, matrix_ks_kp, ehfx, &
2562 rho_ao=rho_ao_kp, geometry_did_change=s_mstruct_changed, &
2563 nspins=nspins, hf_fraction=x_data(irep, 1)%general_parameter%fraction)
2564
2565 ELSE
2566 DO ispin = 1, mspin
2567 CALL integrate_four_center(qs_env, x_data, matrix_ks_kp, eh1, rho_ao_kp, hfx_sections, para_env, &
2568 s_mstruct_changed, irep, distribute_fock_matrix, ispin=ispin)
2569 ehfx = ehfx + eh1
2570 END DO
2571 END IF
2572 END DO
2573 IF (my_update_energy) energy%ex = ehfx
2574
2575 CALL timestop(handle)
2576 END SUBROUTINE tddft_hfx_matrix
2577
2578END 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:316
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:324
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:2493
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:1147
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:1475
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:969
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:913
input_constants::do_admm_purify_none
integer, parameter, public do_admm_purify_none
Definition input_constants.F:898
input_constants::xc_funct_no_shortcut
integer, parameter, public xc_funct_no_shortcut
Definition input_constants.F:585
input_constants::do_admm_aux_exch_func_sx_libxc
integer, parameter, public do_admm_aux_exch_func_sx_libxc
Definition input_constants.F:913
input_constants::do_admm_aux_exch_func_bee
integer, parameter, public do_admm_aux_exch_func_bee
Definition input_constants.F:913
input_constants::do_potential_mix_cl
integer, parameter, public do_potential_mix_cl
Definition input_constants.F:847
input_constants::do_admm_basis_projection
integer, parameter, public do_admm_basis_projection
Definition input_constants.F:907
input_constants::do_admm_aux_exch_func_default_libxc
integer, parameter, public do_admm_aux_exch_func_default_libxc
Definition input_constants.F:913
input_constants::do_admm_aux_exch_func_opt
integer, parameter, public do_admm_aux_exch_func_opt
Definition input_constants.F:913
input_constants::do_admm_aux_exch_func_none
integer, parameter, public do_admm_aux_exch_func_none
Definition input_constants.F:913
input_constants::do_admm_aux_exch_func_bee_libxc
integer, parameter, public do_admm_aux_exch_func_bee_libxc
Definition input_constants.F:913
input_constants::do_admm_aux_exch_func_pbex_libxc
integer, parameter, public do_admm_aux_exch_func_pbex_libxc
Definition input_constants.F:913
input_constants::do_admm_aux_exch_func_default
integer, parameter, public do_admm_aux_exch_func_default
Definition input_constants.F:913
input_constants::do_potential_truncated
integer, parameter, public do_potential_truncated
Definition input_constants.F:847
input_constants::do_admm_charge_constrained_projection
integer, parameter, public do_admm_charge_constrained_projection
Definition input_constants.F:907
input_constants::do_potential_id
integer, parameter, public do_potential_id
Definition input_constants.F:847
input_constants::do_potential_coulomb
integer, parameter, public do_potential_coulomb
Definition input_constants.F:847
input_constants::do_potential_short
integer, parameter, public do_potential_short
Definition input_constants.F:847
input_constants::do_potential_mix_cl_trunc
integer, parameter, public do_potential_mix_cl_trunc
Definition input_constants.F:847
input_constants::xc_none
integer, parameter, public xc_none
Definition input_constants.F:585
input_constants::do_potential_long
integer, parameter, public do_potential_long
Definition input_constants.F:847
input_constants::do_admm_aux_exch_func_pbex
integer, parameter, public do_admm_aux_exch_func_pbex
Definition input_constants.F:913
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:845
kpoint_transitional
Datatype to translate between k-points (2d) and gamma-point (1d) code.
Definition kpoint_transitional.F:19
kpoint_transitional::kpoint_transitional_release
subroutine, public kpoint_transitional_release(this)
Release the matrix set, using the right pointer.
Definition kpoint_transitional.F:120
kpoint_transitional::set_2d_pointer
subroutine, public set_2d_pointer(this, ptr_2d)
Assigns a 2D pointer.
Definition kpoint_transitional.F:101
kpoint_types
Types and basic routines needed for a kpoint calculation.
Definition kpoint_types.F:15
kpoint_types::get_kpoint_info
subroutine, public get_kpoint_info(kpoint, kp_scheme, nkp_grid, kp_shift, symmetry, verbose, full_grid, use_real_wfn, eps_geo, parallel_group_size, kp_range, nkp, xkp, wkp, para_env, blacs_env_all, para_env_kp, para_env_inter_kp, blacs_env, kp_env, kp_aux_env, mpools, iogrp, nkp_groups, kp_dist, cell_to_index, index_to_cell, sab_nl, sab_nl_nosym, inversion_symmetry_only, symmetry_backend, symmetry_reduction_method, gamma_centered, lattice_fft)
Retrieve information from a kpoint environment.
Definition kpoint_types.F:544
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:50
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:1827
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:27
molecule_types
Define the data structure for the molecule information.
Definition molecule_types.F:16
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
paw_proj_set_types
Definition paw_proj_set_types.F:13
paw_proj_set_types::get_paw_proj_set
subroutine, public get_paw_proj_set(paw_proj_set, csprj, chprj, first_prj, first_prjs, last_prj, local_oce_sphi_h, local_oce_sphi_s, maxl, ncgauprj, nsgauprj, nsatbas, nsotot, nprj, o2nindex, n2oindex, rcprj, rzetprj, zisomin, zetprj)
Get informations about a paw projectors set.
Definition paw_proj_set_types.F:744
pw_env_types
container for various plainwaves related things
Definition pw_env_types.F:14
pw_env_types::pw_env_get
subroutine, public pw_env_get(pw_env, pw_pools, cube_info, gridlevel_info, auxbas_pw_pool, auxbas_grid, auxbas_rs_desc, auxbas_rs_grid, rs_descs, rs_grids, xc_pw_pool, vdw_pw_pool, poisson_env, interp_section)
returns the various attributes of the pw env
Definition pw_env_types.F:113
pw_poisson_types
functions related to the poisson solver on regular grids
Definition pw_poisson_types.F:22
pw_pool_types
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition pw_pool_types.F:24
pw_types
Definition pw_types.F:24
qs_energy_types
Definition qs_energy_types.F:14
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, mimic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_vhxc, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:539
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:1128
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, hund_j, u_of_dft_plus_u, j_of_dft_plus_u, alpha_of_dft_plus_u, beta_of_dft_plus_u, j0_of_dft_plus_u, occupation_of_dft_plus_u, dispersion, bs_occupation, magnetization, no_optimize, addel, laddel, naddel, orbitals, max_scf, eps_scf, smear, u_ramping, u_minus_j_target, eps_u_ramping, proj_shell_charge, lr_atom, do_mtlr, u_j_loop, ao_coef, init_u_ramping_each_scf, reltmat, ghost, monovalent, floating, name, element_symbol, pao_basis_size, pao_model_file, pao_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition qs_kind_types.F:491
qs_kind_types::init_gapw_nlcc
subroutine, public init_gapw_nlcc(qs_kind_set)
...
Definition qs_kind_types.F:1641
qs_kind_types::init_gapw_basis_set
subroutine, public init_gapw_basis_set(qs_kind_set, qs_control, force_env_section, modify_qs_control)
...
Definition qs_kind_types.F:1512
qs_kind_types::get_qs_kind_set
subroutine, public get_qs_kind_set(qs_kind_set, all_potential_present, tnadd_potential_present, gth_potential_present, sgp_potential_present, paw_atom_present, dft_plus_u_atom_present, maxcgf, maxsgf, maxco, maxco_proj, maxgtops, maxlgto, maxlprj, maxnset, maxsgf_set, ncgf, npgf, nset, nsgf, nshell, maxpol, maxlppl, maxlppnl, maxppnl, nelectron, maxder, max_ngrid_rad, max_sph_harm, maxg_iso_not0, lmax_rho0, basis_rcut, do_mtlr_present, basis_type, total_zeff_corr, npgf_seg, cneo_potential_present, nkind_q, natom_q)
Get attributes of an atomic kind set.
Definition qs_kind_types.F:984
qs_ks_types
Definition qs_ks_types.F:15
qs_local_rho_types
Definition qs_local_rho_types.F:8
qs_local_rho_types::local_rho_set_create
subroutine, public local_rho_set_create(local_rho_set)
...
Definition qs_local_rho_types.F:203
qs_matrix_pools
wrapper for the pools of matrixes
Definition qs_matrix_pools.F:14
qs_matrix_pools::mpools_get
subroutine, public mpools_get(mpools, ao_mo_fm_pools, ao_ao_fm_pools, mo_mo_fm_pools, ao_mosub_fm_pools, mosub_mosub_fm_pools, maxao_maxmo_fm_pool, maxao_maxao_fm_pool, maxmo_maxmo_fm_pool)
returns various attributes of the mpools (notably the pools contained in it)
Definition qs_matrix_pools.F: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:137
qs_neighbor_lists::pair_radius_setup
subroutine, public pair_radius_setup(present_a, present_b, radius_a, radius_b, pair_radius, prmin)
...
Definition qs_neighbor_lists.F:1689
qs_neighbor_lists::build_neighbor_lists
subroutine, public build_neighbor_lists(ab_list, particle_set, atom, cell, pair_radius, subcells, mic, symmetric, molecular, subset_of_mol, current_subset, operator_type, nlname, atomb_to_keep, stable_images)
Build simple pair neighbor lists.
Definition qs_neighbor_lists.F:1083
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:1840
qs_neighbor_lists::atom2d_build
subroutine, public atom2d_build(atom2d, distribution_1d, distribution_2d, atomic_kind_set, molecule_set, molecule_only, particle_set)
Build some distribution structure of atoms, refactored from build_qs_neighbor_lists.
Definition qs_neighbor_lists.F:179
qs_oce_methods
Routines for the construction of the coefficients for the expansion of the atomic densities rho1_hard...
Definition qs_oce_methods.F:16
qs_oce_methods::build_oce_matrices
subroutine, public build_oce_matrices(intac, calculate_forces, nder, qs_kind_set, particle_set, sap_oce, eps_fit)
Set up the sparse matrix for the coefficients of one center expansions This routine uses the same log...
Definition qs_oce_methods.F:506
qs_oce_types
Definition qs_oce_types.F:8
qs_oce_types::allocate_oce_set
subroutine, public allocate_oce_set(oce_set, nkind)
Allocate and initialize the matrix set of oce coefficients.
Definition qs_oce_types.F:60
qs_oce_types::create_oce_set
subroutine, public create_oce_set(oce_set)
...
Definition qs_oce_types.F:79
qs_overlap
Calculation of overlap matrix, its derivatives and forces.
Definition qs_overlap.F:19
qs_overlap::build_overlap_matrix
subroutine, public build_overlap_matrix(ks_env, matrix_s, matrixkp_s, matrix_name, nderivative, basis_type_a, basis_type_b, sab_nl, calculate_forces, matrix_p, matrixkp_p, ext_kpoints)
Calculation of the overlap matrix over Cartesian Gaussian functions.
Definition qs_overlap.F:121
qs_rho_atom_methods
Definition qs_rho_atom_methods.F:7
qs_rho_atom_methods::init_rho_atom
subroutine, public init_rho_atom(rho_atom_set, atomic_kind_set, qs_kind_set, dft_control, para_env)
...
Definition qs_rho_atom_methods.F:905
qs_rho_methods
methods of the rho structure (defined in qs_rho_types)
Definition qs_rho_methods.F:15
qs_rho_methods::qs_rho_rebuild
subroutine, public qs_rho_rebuild(rho, qs_env, rebuild_ao, rebuild_grids, admm, pw_env_external)
rebuilds rho (if necessary allocating and initializing it)
Definition qs_rho_methods.F:100
qs_rho_types
superstucture that hold various representations of the density and keeps track of which ones are vali...
Definition qs_rho_types.F:18
qs_rho_types::qs_rho_get
subroutine, public qs_rho_get(rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_ao_im_kp, rho_r, drho_r, rho_g, drho_g, tau_r, tau_g, rho_r_valid, drho_r_valid, rho_g_valid, drho_g_valid, tau_r_valid, tau_g_valid, tot_rho_r, tot_rho_g, rho_r_sccs, soft_valid, complex_rho_ao)
returns info about the density described by this object. If some representation is not available an e...
Definition qs_rho_types.F:229
qs_rho_types::qs_rho_create
subroutine, public qs_rho_create(rho)
Allocates a new instance of rho.
Definition qs_rho_types.F:101
rt_propagation_types
Types and set_get for real time propagation depending on runtype and diagonalization method different...
Definition rt_propagation_types.F:21
task_list_methods
generate the tasks lists used by collocate and integrate routines
Definition task_list_methods.F:14
task_list_methods::generate_qs_task_list
subroutine, public generate_qs_task_list(ks_env, task_list, basis_type, reorder_rs_grid_ranks, skip_load_balance_distributed, pw_env_external, sab_orb_external, ext_kpoints)
...
Definition task_list_methods.F:119
task_list_types
types for task lists
Definition task_list_types.F:14
task_list_types::deallocate_task_list
subroutine, public deallocate_task_list(task_list)
deallocates the components and the object itself
Definition task_list_types.F: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:462
cp_control_types::dft_control_type
Definition cp_control_types.F:758
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:187
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:767
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:190
qs_ks_types::qs_ks_env_type
calculation environment to calculate the ks matrix, holds all the needed vars. assumes that the core ...
Definition qs_ks_types.F:137
qs_mo_types::mo_set_type
Definition qs_mo_types.F: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:106
qs_rho_types::qs_rho_type
keeps the density in various representations, keeping track of which ones are valid.
Definition qs_rho_types.F:62
rt_propagation_types::rt_prop_type
Definition rt_propagation_types.F:76
virial_types::virial_type
Definition virial_types.F:26