Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2024 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 : ! **************************************************************************************************
17 : MODULE 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_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
37 : USE cp_dbcsr_operations, ONLY: cp_dbcsr_m_by_n_from_row_template,&
38 : dbcsr_allocate_matrix_set
39 : USE cp_fm_pool_types, ONLY: cp_fm_pool_p_type
40 : USE cp_fm_struct, ONLY: cp_fm_struct_create,&
41 : cp_fm_struct_release,&
42 : cp_fm_struct_type
43 : USE cp_fm_types, ONLY: cp_fm_create,&
44 : cp_fm_get_info,&
45 : cp_fm_type
46 : USE cp_log_handling, ONLY: cp_get_default_logger,&
47 : cp_logger_get_default_io_unit,&
48 : cp_logger_type,&
49 : cp_to_string
50 : USE dbcsr_api, ONLY: dbcsr_add,&
51 : dbcsr_copy,&
52 : dbcsr_create,&
53 : dbcsr_init_p,&
54 : dbcsr_p_type,&
55 : dbcsr_set,&
56 : dbcsr_type,&
57 : dbcsr_type_no_symmetry
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 :
156 : CONTAINS
157 :
158 : ! **************************************************************************************************
159 : !> \brief ...
160 : !> \param qs_env ...
161 : !> \param calculate_forces ...
162 : ! **************************************************************************************************
163 20376 : SUBROUTINE hfx_admm_init(qs_env, calculate_forces)
164 :
165 : TYPE(qs_environment_type), POINTER :: qs_env
166 : LOGICAL, INTENT(IN), OPTIONAL :: calculate_forces
167 :
168 : CHARACTER(LEN=*), PARAMETER :: routineN = 'hfx_admm_init'
169 :
170 : INTEGER :: handle, ispin, n_rep_hf, nao_aux_fit, &
171 : natoms, nelectron, nmo
172 : LOGICAL :: calc_forces, do_kpoints, &
173 : s_mstruct_changed, use_virial
174 : REAL(dp) :: maxocc
175 : TYPE(admm_type), POINTER :: admm_env
176 : TYPE(cp_blacs_env_type), POINTER :: blacs_env
177 : TYPE(cp_fm_struct_type), POINTER :: aux_fit_fm_struct
178 : TYPE(cp_fm_type), POINTER :: mo_coeff_aux_fit
179 10188 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s_aux_fit_kp
180 : TYPE(dbcsr_type), POINTER :: mo_coeff_b
181 : TYPE(dft_control_type), POINTER :: dft_control
182 10188 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos, mos_aux_fit
183 : TYPE(mp_para_env_type), POINTER :: para_env
184 10188 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
185 : TYPE(qs_ks_env_type), POINTER :: ks_env
186 : TYPE(section_vals_type), POINTER :: hfx_sections, input, xc_section
187 : TYPE(virial_type), POINTER :: virial
188 :
189 10188 : CALL timeset(routineN, handle)
190 :
191 10188 : NULLIFY (admm_env, hfx_sections, mos, mos_aux_fit, para_env, virial, &
192 10188 : mo_coeff_aux_fit, xc_section, ks_env, dft_control, input, &
193 10188 : qs_kind_set, mo_coeff_b, aux_fit_fm_struct, blacs_env)
194 :
195 : CALL get_qs_env(qs_env, &
196 : mos=mos, &
197 : admm_env=admm_env, &
198 : para_env=para_env, &
199 : blacs_env=blacs_env, &
200 : s_mstruct_changed=s_mstruct_changed, &
201 : ks_env=ks_env, &
202 : dft_control=dft_control, &
203 : input=input, &
204 : virial=virial, &
205 10188 : do_kpoints=do_kpoints)
206 :
207 10188 : calc_forces = .FALSE.
208 10188 : IF (PRESENT(calculate_forces)) calc_forces = .TRUE.
209 :
210 10188 : hfx_sections => section_vals_get_subs_vals(input, "DFT%XC%HF")
211 :
212 10188 : CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf)
213 10188 : IF (n_rep_hf > 1) &
214 0 : CPABORT("ADMM can handle only one HF section.")
215 :
216 10188 : IF (.NOT. ASSOCIATED(admm_env)) THEN
217 : ! setup admm environment
218 442 : CALL get_qs_env(qs_env, input=input, natom=natoms, qs_kind_set=qs_kind_set)
219 442 : CALL get_qs_kind_set(qs_kind_set, nsgf=nao_aux_fit, basis_type="AUX_FIT")
220 442 : CALL admm_env_create(admm_env, dft_control%admm_control, mos, para_env, natoms, nao_aux_fit)
221 442 : CALL set_qs_env(qs_env, admm_env=admm_env)
222 442 : xc_section => section_vals_get_subs_vals(input, "DFT%XC")
223 : CALL create_admm_xc_section(x_data=qs_env%x_data, xc_section=xc_section, &
224 442 : admm_env=admm_env)
225 :
226 : ! Initialize the GAPW data types
227 442 : IF (dft_control%qs_control%gapw .OR. dft_control%qs_control%gapw_xc) &
228 84 : CALL init_admm_gapw(qs_env)
229 :
230 : ! ADMM neighbor lists and overlap matrices
231 442 : CALL admm_init_hamiltonians(admm_env, qs_env, "AUX_FIT")
232 :
233 : !The aux_fit task list and densities
234 442 : ALLOCATE (admm_env%rho_aux_fit)
235 442 : CALL qs_rho_create(admm_env%rho_aux_fit)
236 442 : ALLOCATE (admm_env%rho_aux_fit_buffer)
237 442 : CALL qs_rho_create(admm_env%rho_aux_fit_buffer)
238 442 : CALL admm_update_s_mstruct(admm_env, qs_env, "AUX_FIT")
239 442 : IF (admm_env%do_gapw) CALL update_admm_gapw(qs_env)
240 :
241 : !The ADMM KS matrices
242 442 : CALL admm_alloc_ks_matrices(admm_env, qs_env)
243 :
244 : !The aux_fit MOs and derivatives
245 1884 : ALLOCATE (mos_aux_fit(dft_control%nspins))
246 1000 : DO ispin = 1, dft_control%nspins
247 558 : CALL get_mo_set(mo_set=mos(ispin), nmo=nmo, nelectron=nelectron, maxocc=maxocc)
248 : CALL allocate_mo_set(mo_set=mos_aux_fit(ispin), &
249 : nao=nao_aux_fit, &
250 : nmo=nmo, &
251 : nelectron=nelectron, &
252 : n_el_f=REAL(nelectron, dp), &
253 : maxocc=maxocc, &
254 1000 : flexible_electron_count=dft_control%relax_multiplicity)
255 : END DO
256 442 : admm_env%mos_aux_fit => mos_aux_fit
257 :
258 1000 : DO ispin = 1, dft_control%nspins
259 558 : CALL get_mo_set(mo_set=mos(ispin), nmo=nmo)
260 : CALL cp_fm_struct_create(aux_fit_fm_struct, context=blacs_env, para_env=para_env, &
261 558 : nrow_global=nao_aux_fit, ncol_global=nmo)
262 558 : CALL get_mo_set(mos_aux_fit(ispin), mo_coeff=mo_coeff_aux_fit, mo_coeff_b=mo_coeff_b)
263 558 : IF (.NOT. ASSOCIATED(mo_coeff_aux_fit)) THEN
264 : CALL init_mo_set(mos_aux_fit(ispin), fm_struct=aux_fit_fm_struct, &
265 558 : name="qs_env%mo_aux_fit"//TRIM(ADJUSTL(cp_to_string(ispin))))
266 : END IF
267 558 : CALL cp_fm_struct_release(aux_fit_fm_struct)
268 :
269 1558 : IF (.NOT. ASSOCIATED(mo_coeff_b)) THEN
270 558 : CALL cp_fm_get_info(mos_aux_fit(ispin)%mo_coeff, ncol_global=nmo)
271 558 : CALL dbcsr_init_p(mos_aux_fit(ispin)%mo_coeff_b)
272 558 : CALL get_admm_env(admm_env, matrix_s_aux_fit_kp=matrix_s_aux_fit_kp)
273 : CALL cp_dbcsr_m_by_n_from_row_template(mos_aux_fit(ispin)%mo_coeff_b, &
274 : template=matrix_s_aux_fit_kp(1, 1)%matrix, &
275 558 : n=nmo, sym=dbcsr_type_no_symmetry)
276 : END IF
277 : END DO
278 :
279 442 : IF (qs_env%requires_mo_derivs) THEN
280 1038 : ALLOCATE (admm_env%mo_derivs_aux_fit(dft_control%nspins))
281 550 : DO ispin = 1, dft_control%nspins
282 306 : CALL get_mo_set(admm_env%mos_aux_fit(ispin), mo_coeff=mo_coeff_aux_fit)
283 550 : CALL cp_fm_create(admm_env%mo_derivs_aux_fit(ispin), mo_coeff_aux_fit%matrix_struct)
284 : END DO
285 : END IF
286 :
287 884 : IF (do_kpoints) THEN
288 : BLOCK
289 : TYPE(kpoint_type), POINTER :: kpoints
290 28 : TYPE(mo_set_type), DIMENSION(:, :), POINTER :: mos_aux_fit_kp
291 28 : TYPE(cp_fm_pool_p_type), DIMENSION(:), POINTER :: ao_mo_fm_pools_aux_fit
292 : TYPE(cp_fm_struct_type), POINTER :: ao_ao_fm_struct
293 : INTEGER :: ic, ik, ikk, is
294 : INTEGER, PARAMETER :: nwork1 = 4
295 : LOGICAL :: use_real_wfn
296 :
297 28 : NULLIFY (ao_mo_fm_pools_aux_fit, mos_aux_fit_kp)
298 :
299 28 : CALL get_qs_env(qs_env=qs_env, kpoints=kpoints)
300 28 : CALL get_kpoint_info(kpoints, use_real_wfn=use_real_wfn)
301 :
302 : !Test combinations of input values. So far, only ADMM2 is availavle
303 28 : IF (.NOT. admm_env%purification_method == do_admm_purify_none) &
304 0 : CPABORT("Only ADMM_PURIFICATION_METHOD NONE implemeted for ADMM K-points")
305 28 : IF (.NOT. (dft_control%admm_control%method == do_admm_basis_projection &
306 : .OR. dft_control%admm_control%method == do_admm_charge_constrained_projection)) &
307 0 : CPABORT("Only BASIS_PROJECTION and CHARGE_CONSTRAINED_PROJECTION implemented for KP")
308 28 : IF (admm_env%do_admms .OR. admm_env%do_admmp .OR. admm_env%do_admmq) THEN
309 12 : IF (use_real_wfn) CPABORT("Only KP-HFX ADMM2 is implemented with REAL wavefunctions")
310 : END IF
311 :
312 28 : CALL kpoint_initialize_mos(kpoints, admm_env%mos_aux_fit, for_aux_fit=.TRUE.)
313 :
314 28 : CALL mpools_get(kpoints%mpools_aux_fit, ao_mo_fm_pools=ao_mo_fm_pools_aux_fit)
315 188 : DO ik = 1, SIZE(kpoints%kp_aux_env)
316 160 : mos_aux_fit_kp => kpoints%kp_aux_env(ik)%kpoint_env%mos
317 160 : ikk = kpoints%kp_range(1) + ik - 1
318 396 : DO ispin = 1, SIZE(mos_aux_fit_kp, 2)
319 784 : DO ic = 1, SIZE(mos_aux_fit_kp, 1)
320 416 : CALL get_mo_set(mos_aux_fit_kp(ic, ispin), mo_coeff=mo_coeff_aux_fit, mo_coeff_b=mo_coeff_b)
321 :
322 : ! no sparse matrix representation of kpoint MO vectors
323 416 : CPASSERT(.NOT. ASSOCIATED(mo_coeff_b))
324 :
325 624 : IF (.NOT. ASSOCIATED(mo_coeff_aux_fit)) THEN
326 : CALL init_mo_set(mos_aux_fit_kp(ic, ispin), &
327 : fm_pool=ao_mo_fm_pools_aux_fit(ispin)%pool, &
328 : name="kpoints_"//TRIM(ADJUSTL(cp_to_string(ikk)))// &
329 416 : "%mo_aux_fit"//TRIM(ADJUSTL(cp_to_string(ispin))))
330 : END IF
331 : END DO
332 : END DO
333 : END DO
334 :
335 140 : ALLOCATE (admm_env%scf_work_aux_fit(nwork1))
336 :
337 : ! create an ao_ao parallel matrix structure
338 : CALL cp_fm_struct_create(ao_ao_fm_struct, context=blacs_env, para_env=para_env, &
339 : nrow_global=nao_aux_fit, &
340 28 : ncol_global=nao_aux_fit)
341 :
342 140 : DO is = 1, nwork1
343 : CALL cp_fm_create(admm_env%scf_work_aux_fit(is), &
344 : matrix_struct=ao_ao_fm_struct, &
345 140 : name="SCF-WORK_MATRIX-AUX-"//TRIM(ADJUSTL(cp_to_string(is))))
346 : END DO
347 28 : CALL cp_fm_struct_release(ao_ao_fm_struct)
348 :
349 : ! Create and populate the internal ADMM overlap matrices at each KP
350 56 : CALL kpoint_calc_admm_matrices(qs_env, calc_forces)
351 :
352 : END BLOCK
353 : END IF
354 :
355 9746 : ELSE IF (s_mstruct_changed) THEN
356 356 : CALL admm_init_hamiltonians(admm_env, qs_env, "AUX_FIT")
357 356 : CALL admm_update_s_mstruct(admm_env, qs_env, "AUX_FIT")
358 356 : CALL admm_alloc_ks_matrices(admm_env, qs_env)
359 356 : IF (admm_env%do_gapw) CALL update_admm_gapw(qs_env)
360 356 : IF (do_kpoints) CALL kpoint_calc_admm_matrices(qs_env, calc_forces)
361 : END IF
362 :
363 10188 : IF (admm_env%do_gapw .AND. dft_control%do_admm_dm) THEN
364 0 : CPABORT("GAPW ADMM not implemented for MCWEENY or NONE_DM purification.")
365 : END IF
366 :
367 : !ADMMS and ADMMP stress tensors only available for close-shell systesms, because virial cannot
368 : !be scaled by gsi spin component wise
369 10188 : use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
370 1190 : IF (use_virial .AND. admm_env%do_admms .AND. dft_control%nspins == 2) THEN
371 0 : CPABORT("ADMMS stress tensor is only available for closed-shell systems")
372 : END IF
373 10188 : IF (use_virial .AND. admm_env%do_admmp .AND. dft_control%nspins == 2) THEN
374 0 : CPABORT("ADMMP stress tensor is only available for closed-shell systems")
375 : END IF
376 :
377 10188 : IF (dft_control%do_admm_dm .AND. .NOT. ASSOCIATED(admm_env%admm_dm)) THEN
378 14 : CALL admm_dm_create(admm_env%admm_dm, dft_control%admm_control, nspins=dft_control%nspins, natoms=natoms)
379 : END IF
380 :
381 10188 : CALL timestop(handle)
382 :
383 10188 : END SUBROUTINE hfx_admm_init
384 :
385 : ! **************************************************************************************************
386 : !> \brief Minimal setup routine for admm_env
387 : !> No forces
388 : !> No k-points
389 : !> No DFT correction terms
390 : !> \param qs_env ...
391 : !> \param mos ...
392 : !> \param admm_env ...
393 : !> \param admm_control ...
394 : !> \param basis_type ...
395 : ! **************************************************************************************************
396 4 : SUBROUTINE aux_admm_init(qs_env, mos, admm_env, admm_control, basis_type)
397 :
398 : TYPE(qs_environment_type), POINTER :: qs_env
399 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
400 : TYPE(admm_type), POINTER :: admm_env
401 : TYPE(admm_control_type), POINTER :: admm_control
402 : CHARACTER(LEN=*) :: basis_type
403 :
404 : CHARACTER(LEN=*), PARAMETER :: routineN = 'aux_admm_init'
405 :
406 : INTEGER :: handle, ispin, nao_aux_fit, natoms, &
407 : nelectron, nmo
408 : LOGICAL :: do_kpoints
409 : REAL(dp) :: maxocc
410 : TYPE(cp_blacs_env_type), POINTER :: blacs_env
411 : TYPE(cp_fm_struct_type), POINTER :: aux_fit_fm_struct
412 : TYPE(cp_fm_type), POINTER :: mo_coeff_aux_fit
413 4 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s_aux_fit_kp
414 : TYPE(dbcsr_type), POINTER :: mo_coeff_b
415 : TYPE(dft_control_type), POINTER :: dft_control
416 4 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos_aux_fit
417 : TYPE(mp_para_env_type), POINTER :: para_env
418 4 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
419 : TYPE(qs_ks_env_type), POINTER :: ks_env
420 :
421 4 : CALL timeset(routineN, handle)
422 :
423 4 : CPASSERT(.NOT. ASSOCIATED(admm_env))
424 :
425 : CALL get_qs_env(qs_env, &
426 : para_env=para_env, &
427 : blacs_env=blacs_env, &
428 : ks_env=ks_env, &
429 : dft_control=dft_control, &
430 4 : do_kpoints=do_kpoints)
431 :
432 4 : CPASSERT(.NOT. do_kpoints)
433 4 : IF (dft_control%qs_control%gapw .OR. dft_control%qs_control%gapw_xc) THEN
434 0 : CPABORT("AUX ADMM not possible with GAPW")
435 : END IF
436 :
437 : ! setup admm environment
438 4 : CALL get_qs_env(qs_env, natom=natoms, qs_kind_set=qs_kind_set)
439 4 : CALL get_qs_kind_set(qs_kind_set, nsgf=nao_aux_fit, basis_type=basis_type)
440 : !
441 4 : CALL admm_env_create(admm_env, admm_control, mos, para_env, natoms, nao_aux_fit)
442 : ! no XC correction used
443 4 : NULLIFY (admm_env%xc_section_aux, admm_env%xc_section_primary)
444 : ! ADMM neighbor lists and overlap matrices
445 4 : CALL admm_init_hamiltonians(admm_env, qs_env, basis_type)
446 4 : NULLIFY (admm_env%rho_aux_fit, admm_env%rho_aux_fit_buffer)
447 : !The ADMM KS matrices
448 4 : CALL admm_alloc_ks_matrices(admm_env, qs_env)
449 : !The aux_fit MOs and derivatives
450 16 : ALLOCATE (mos_aux_fit(dft_control%nspins))
451 8 : DO ispin = 1, dft_control%nspins
452 4 : CALL get_mo_set(mo_set=mos(ispin), nmo=nmo, nelectron=nelectron, maxocc=maxocc)
453 : CALL allocate_mo_set(mo_set=mos_aux_fit(ispin), nao=nao_aux_fit, nmo=nmo, &
454 : nelectron=nelectron, n_el_f=REAL(nelectron, dp), &
455 8 : maxocc=maxocc, flexible_electron_count=0.0_dp)
456 : END DO
457 4 : admm_env%mos_aux_fit => mos_aux_fit
458 :
459 8 : DO ispin = 1, dft_control%nspins
460 4 : CALL get_mo_set(mo_set=mos(ispin), nmo=nmo)
461 : CALL cp_fm_struct_create(aux_fit_fm_struct, context=blacs_env, para_env=para_env, &
462 4 : nrow_global=nao_aux_fit, ncol_global=nmo)
463 4 : CALL get_mo_set(mos_aux_fit(ispin), mo_coeff=mo_coeff_aux_fit, mo_coeff_b=mo_coeff_b)
464 4 : IF (.NOT. ASSOCIATED(mo_coeff_aux_fit)) THEN
465 : CALL init_mo_set(mos_aux_fit(ispin), fm_struct=aux_fit_fm_struct, &
466 4 : name="mo_aux_fit"//TRIM(ADJUSTL(cp_to_string(ispin))))
467 : END IF
468 4 : CALL cp_fm_struct_release(aux_fit_fm_struct)
469 :
470 12 : IF (.NOT. ASSOCIATED(mo_coeff_b)) THEN
471 4 : CALL cp_fm_get_info(mos_aux_fit(ispin)%mo_coeff, ncol_global=nmo)
472 4 : CALL dbcsr_init_p(mos_aux_fit(ispin)%mo_coeff_b)
473 4 : CALL get_admm_env(admm_env, matrix_s_aux_fit_kp=matrix_s_aux_fit_kp)
474 : CALL cp_dbcsr_m_by_n_from_row_template(mos_aux_fit(ispin)%mo_coeff_b, &
475 : template=matrix_s_aux_fit_kp(1, 1)%matrix, &
476 4 : n=nmo, sym=dbcsr_type_no_symmetry)
477 : END IF
478 : END DO
479 :
480 4 : CALL timestop(handle)
481 :
482 8 : END SUBROUTINE aux_admm_init
483 :
484 : ! **************************************************************************************************
485 : !> \brief Sets up the admm_gapw env
486 : !> \param qs_env ...
487 : ! **************************************************************************************************
488 84 : SUBROUTINE init_admm_gapw(qs_env)
489 :
490 : TYPE(qs_environment_type), POINTER :: qs_env
491 :
492 : INTEGER :: ikind, nkind
493 : TYPE(admm_gapw_r3d_rs_type), POINTER :: admm_gapw_env
494 : TYPE(admm_type), POINTER :: admm_env
495 84 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
496 : TYPE(dft_control_type), POINTER :: dft_control
497 : TYPE(gto_basis_set_type), POINTER :: aux_fit_basis, aux_fit_soft_basis, &
498 : orb_basis, soft_basis
499 : TYPE(mp_para_env_type), POINTER :: para_env
500 84 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: admm_kind_set, qs_kind_set
501 : TYPE(section_vals_type), POINTER :: input
502 :
503 84 : NULLIFY (admm_kind_set, aux_fit_basis, atomic_kind_set, aux_fit_soft_basis, &
504 84 : dft_control, input, orb_basis, para_env, qs_kind_set, soft_basis)
505 :
506 : CALL get_qs_env(qs_env, admm_env=admm_env, &
507 : atomic_kind_set=atomic_kind_set, &
508 : dft_control=dft_control, &
509 : input=input, &
510 : para_env=para_env, &
511 84 : qs_kind_set=qs_kind_set)
512 :
513 84 : admm_env%do_gapw = .TRUE.
514 84 : ALLOCATE (admm_env%admm_gapw_env)
515 84 : admm_gapw_env => admm_env%admm_gapw_env
516 84 : NULLIFY (admm_gapw_env%local_rho_set)
517 84 : NULLIFY (admm_gapw_env%admm_kind_set)
518 84 : NULLIFY (admm_gapw_env%task_list)
519 :
520 : !Create a new kind set for the ADMM stuff (paw_proj soft AUX_FIT basis, etc)
521 84 : nkind = SIZE(qs_kind_set)
522 2094 : ALLOCATE (admm_gapw_env%admm_kind_set(nkind))
523 84 : admm_kind_set => admm_gapw_env%admm_kind_set
524 :
525 : !In this new kind set, we want the AUX_FIT basis to be known as ORB, such that GAPW routines work
526 246 : DO ikind = 1, nkind
527 : !copying over simple data of interest from qs_kind_set
528 162 : admm_kind_set(ikind)%name = qs_kind_set(ikind)%name
529 162 : admm_kind_set(ikind)%element_symbol = qs_kind_set(ikind)%element_symbol
530 162 : admm_kind_set(ikind)%natom = qs_kind_set(ikind)%natom
531 162 : admm_kind_set(ikind)%hard_radius = qs_kind_set(ikind)%hard_radius
532 162 : admm_kind_set(ikind)%max_rad_local = qs_kind_set(ikind)%max_rad_local
533 162 : admm_kind_set(ikind)%gpw_r3d_rs_type_forced = qs_kind_set(ikind)%gpw_r3d_rs_type_forced
534 162 : admm_kind_set(ikind)%ngrid_rad = qs_kind_set(ikind)%ngrid_rad
535 162 : admm_kind_set(ikind)%ngrid_ang = qs_kind_set(ikind)%ngrid_ang
536 :
537 : !copying potentials of interest from qs_kind_set
538 162 : IF (ASSOCIATED(qs_kind_set(ikind)%all_potential)) THEN
539 32 : CALL copy_potential(qs_kind_set(ikind)%all_potential, admm_kind_set(ikind)%all_potential)
540 : END IF
541 162 : IF (ASSOCIATED(qs_kind_set(ikind)%gth_potential)) THEN
542 130 : CALL copy_potential(qs_kind_set(ikind)%gth_potential, admm_kind_set(ikind)%gth_potential)
543 : END IF
544 162 : IF (ASSOCIATED(qs_kind_set(ikind)%sgp_potential)) THEN
545 0 : CALL copy_potential(qs_kind_set(ikind)%sgp_potential, admm_kind_set(ikind)%sgp_potential)
546 : END IF
547 :
548 162 : NULLIFY (orb_basis)
549 162 : CALL get_qs_kind(qs_kind_set(ikind), basis_set=aux_fit_basis, basis_type="AUX_FIT")
550 162 : CALL copy_gto_basis_set(aux_fit_basis, orb_basis)
551 246 : CALL add_basis_set_to_container(admm_kind_set(ikind)%basis_sets, orb_basis, "ORB")
552 : END DO
553 :
554 : !Create the corresponding soft basis set (and projectors)
555 : CALL init_gapw_basis_set(admm_kind_set, dft_control%qs_control, input, &
556 84 : modify_qs_control=.FALSE.)
557 :
558 : !Make sure the basis and the projectors are well initialized
559 84 : CALL init_interaction_radii(dft_control%qs_control, admm_kind_set)
560 :
561 : !We also init the atomic grids and harmonics
562 84 : CALL local_rho_set_create(admm_gapw_env%local_rho_set)
563 : CALL init_rho_atom(admm_gapw_env%local_rho_set%rho_atom_set, &
564 84 : atomic_kind_set, admm_kind_set, dft_control, para_env)
565 :
566 : !Make sure that any NLCC potential is well initialized
567 84 : CALL init_gapw_nlcc(admm_kind_set)
568 :
569 : !Need to have access to the soft AUX_FIT basis from the qs_env => add it to the qs_kinds
570 246 : DO ikind = 1, nkind
571 162 : NULLIFY (aux_fit_soft_basis)
572 162 : CALL get_qs_kind(admm_kind_set(ikind), basis_set=soft_basis, basis_type="ORB_SOFT")
573 162 : CALL copy_gto_basis_set(soft_basis, aux_fit_soft_basis)
574 246 : CALL add_basis_set_to_container(qs_kind_set(ikind)%basis_sets, aux_fit_soft_basis, "AUX_FIT_SOFT")
575 : END DO
576 :
577 84 : END SUBROUTINE init_admm_gapw
578 :
579 : ! **************************************************************************************************
580 : !> \brief Builds the ADMM nmeighbor lists and overlap matrix on the model of qs_energies_init_hamiltonians()
581 : !> \param admm_env ...
582 : !> \param qs_env ...
583 : !> \param aux_basis_type ...
584 : ! **************************************************************************************************
585 802 : SUBROUTINE admm_init_hamiltonians(admm_env, qs_env, aux_basis_type)
586 :
587 : TYPE(admm_type), POINTER :: admm_env
588 : TYPE(qs_environment_type), POINTER :: qs_env
589 : CHARACTER(len=*) :: aux_basis_type
590 :
591 : CHARACTER(len=*), PARAMETER :: routineN = 'admm_init_hamiltonians'
592 :
593 : INTEGER :: handle, hfx_pot, ikind, nkind
594 : LOGICAL :: do_kpoints, mic, molecule_only
595 : LOGICAL, ALLOCATABLE, DIMENSION(:) :: aux_fit_present, orb_present
596 : REAL(dp) :: eps_schwarz, omega, pdist, roperator, &
597 : subcells
598 : REAL(dp), ALLOCATABLE, DIMENSION(:) :: aux_fit_radius, orb_radius
599 : REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: pair_radius
600 802 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
601 : TYPE(cell_type), POINTER :: cell
602 802 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s_aux_fit_kp, &
603 802 : matrix_s_aux_fit_vs_orb_kp
604 : TYPE(dft_control_type), POINTER :: dft_control
605 : TYPE(distribution_1d_type), POINTER :: distribution_1d
606 : TYPE(distribution_2d_type), POINTER :: distribution_2d
607 : TYPE(gto_basis_set_type), POINTER :: aux_fit_basis_set, orb_basis_set
608 : TYPE(kpoint_type), POINTER :: kpoints
609 802 : TYPE(local_atoms_type), ALLOCATABLE, DIMENSION(:) :: atom2d
610 802 : TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
611 : TYPE(mp_para_env_type), POINTER :: para_env
612 802 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
613 802 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
614 : TYPE(qs_ks_env_type), POINTER :: ks_env
615 : TYPE(section_vals_type), POINTER :: hfx_sections, neighbor_list_section
616 :
617 802 : NULLIFY (particle_set, cell, kpoints, distribution_1d, distribution_2d, molecule_set, &
618 802 : atomic_kind_set, dft_control, neighbor_list_section, aux_fit_basis_set, orb_basis_set, &
619 802 : ks_env, para_env, qs_kind_set, matrix_s_aux_fit_kp, matrix_s_aux_fit_vs_orb_kp)
620 :
621 802 : CALL timeset(routineN, handle)
622 :
623 : CALL get_qs_env(qs_env, nkind=nkind, particle_set=particle_set, cell=cell, kpoints=kpoints, &
624 : local_particles=distribution_1d, distribution_2d=distribution_2d, &
625 : molecule_set=molecule_set, atomic_kind_set=atomic_kind_set, do_kpoints=do_kpoints, &
626 802 : dft_control=dft_control, para_env=para_env, qs_kind_set=qs_kind_set)
627 4010 : ALLOCATE (orb_present(nkind), aux_fit_present(nkind))
628 6416 : ALLOCATE (orb_radius(nkind), aux_fit_radius(nkind), pair_radius(nkind, nkind))
629 2286 : aux_fit_radius(:) = 0.0_dp
630 :
631 802 : molecule_only = .FALSE.
632 802 : IF (dft_control%qs_control%do_kg) molecule_only = .TRUE.
633 802 : mic = molecule_only
634 802 : IF (kpoints%nkp > 0) THEN
635 38 : mic = .FALSE.
636 764 : ELSEIF (dft_control%qs_control%semi_empirical) THEN
637 0 : mic = .TRUE.
638 : END IF
639 :
640 802 : pdist = dft_control%qs_control%pairlist_radius
641 :
642 802 : CALL section_vals_val_get(qs_env%input, "DFT%SUBCELLS", r_val=subcells)
643 802 : neighbor_list_section => section_vals_get_subs_vals(qs_env%input, "DFT%PRINT%NEIGHBOR_LISTS")
644 :
645 2406 : ALLOCATE (atom2d(nkind))
646 : CALL atom2d_build(atom2d, distribution_1d, distribution_2d, atomic_kind_set, &
647 802 : molecule_set, molecule_only, particle_set=particle_set)
648 :
649 2286 : DO ikind = 1, nkind
650 1484 : CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set, basis_type="ORB")
651 1484 : IF (ASSOCIATED(orb_basis_set)) THEN
652 1484 : orb_present(ikind) = .TRUE.
653 1484 : CALL get_gto_basis_set(gto_basis_set=orb_basis_set, kind_radius=orb_radius(ikind))
654 : ELSE
655 0 : orb_present(ikind) = .FALSE.
656 : END IF
657 :
658 1484 : CALL get_qs_kind(qs_kind_set(ikind), basis_set=aux_fit_basis_set, basis_type=aux_basis_type)
659 2286 : IF (ASSOCIATED(aux_fit_basis_set)) THEN
660 1484 : aux_fit_present(ikind) = .TRUE.
661 1484 : CALL get_gto_basis_set(gto_basis_set=aux_fit_basis_set, kind_radius=aux_fit_radius(ikind))
662 : ELSE
663 0 : aux_fit_present(ikind) = .FALSE.
664 : END IF
665 : END DO
666 :
667 802 : IF (pdist < 0.0_dp) THEN
668 : pdist = MAX(plane_distance(1, 0, 0, cell), &
669 : plane_distance(0, 1, 0, cell), &
670 2 : plane_distance(0, 0, 1, cell))
671 : END IF
672 :
673 : !In case of K-points, we need to add the HFX potential range to sab_aux_fit, because it is used
674 : !to populate AUX density and KS matrices
675 802 : roperator = 0.0_dp
676 802 : IF (do_kpoints) THEN
677 38 : hfx_sections => section_vals_get_subs_vals(qs_env%input, "DFT%XC%HF")
678 38 : CALL section_vals_val_get(hfx_sections, "INTERACTION_POTENTIAL%POTENTIAL_TYPE", i_val=hfx_pot)
679 :
680 : SELECT CASE (hfx_pot)
681 : CASE (do_potential_id)
682 26 : roperator = 0.0_dp
683 : CASE (do_potential_truncated)
684 26 : CALL section_vals_val_get(hfx_sections, "INTERACTION_POTENTIAL%CUTOFF_RADIUS", r_val=roperator)
685 : CASE (do_potential_short)
686 0 : CALL section_vals_val_get(hfx_sections, "INTERACTION_POTENTIAL%OMEGA", r_val=omega)
687 0 : CALL section_vals_val_get(hfx_sections, "SCREENING%EPS_SCHWARZ", r_val=eps_schwarz)
688 0 : CALL erfc_cutoff(eps_schwarz, omega, roperator)
689 : CASE DEFAULT
690 38 : CPABORT("HFX potential not available for K-points (NYI)")
691 : END SELECT
692 : END IF
693 :
694 802 : CALL pair_radius_setup(aux_fit_present, aux_fit_present, aux_fit_radius, aux_fit_radius, pair_radius, pdist)
695 5274 : pair_radius = pair_radius + cutoff_screen_factor*roperator
696 : CALL build_neighbor_lists(admm_env%sab_aux_fit, particle_set, atom2d, cell, pair_radius, &
697 802 : mic=mic, molecular=molecule_only, subcells=subcells, nlname="sab_aux_fit")
698 : CALL build_neighbor_lists(admm_env%sab_aux_fit_asymm, particle_set, atom2d, cell, pair_radius, &
699 : mic=mic, symmetric=.FALSE., molecular=molecule_only, subcells=subcells, &
700 802 : nlname="sab_aux_fit_asymm")
701 802 : CALL pair_radius_setup(aux_fit_present, orb_present, aux_fit_radius, orb_radius, pair_radius)
702 : CALL build_neighbor_lists(admm_env%sab_aux_fit_vs_orb, particle_set, atom2d, cell, pair_radius, &
703 : mic=mic, symmetric=.FALSE., molecular=molecule_only, subcells=subcells, &
704 802 : nlname="sab_aux_fit_vs_orb")
705 :
706 : CALL write_neighbor_lists(admm_env%sab_aux_fit, particle_set, cell, para_env, neighbor_list_section, &
707 802 : "/SAB_AUX_FIT", "sab_aux_fit", "AUX_FIT_ORBITAL AUX_FIT_ORBITAL")
708 : CALL write_neighbor_lists(admm_env%sab_aux_fit_vs_orb, particle_set, cell, para_env, neighbor_list_section, &
709 802 : "/SAB_AUX_FIT_VS_ORB", "sab_aux_fit_vs_orb", "ORBITAL AUX_FIT_ORBITAL")
710 :
711 802 : CALL atom2d_cleanup(atom2d)
712 :
713 : !The ADMM overlap matrices (initially in qs_core_hamiltonian.F)
714 802 : CALL get_qs_env(qs_env, ks_env=ks_env)
715 :
716 802 : CALL kpoint_transitional_release(admm_env%matrix_s_aux_fit)
717 : CALL build_overlap_matrix(ks_env, matrixkp_s=matrix_s_aux_fit_kp, &
718 : matrix_name="AUX_FIT_OVERLAP", &
719 : basis_type_a=aux_basis_type, &
720 : basis_type_b=aux_basis_type, &
721 802 : sab_nl=admm_env%sab_aux_fit)
722 802 : CALL set_2d_pointer(admm_env%matrix_s_aux_fit, matrix_s_aux_fit_kp)
723 802 : CALL kpoint_transitional_release(admm_env%matrix_s_aux_fit_vs_orb)
724 : CALL build_overlap_matrix(ks_env, matrixkp_s=matrix_s_aux_fit_vs_orb_kp, &
725 : matrix_name="MIXED_OVERLAP", &
726 : basis_type_a=aux_basis_type, &
727 : basis_type_b="ORB", &
728 802 : sab_nl=admm_env%sab_aux_fit_vs_orb)
729 802 : CALL set_2d_pointer(admm_env%matrix_s_aux_fit_vs_orb, matrix_s_aux_fit_vs_orb_kp)
730 :
731 802 : CALL timestop(handle)
732 :
733 2406 : END SUBROUTINE admm_init_hamiltonians
734 :
735 : ! **************************************************************************************************
736 : !> \brief Updates the ADMM task_list and density based on the model of qs_env_update_s_mstruct()
737 : !> \param admm_env ...
738 : !> \param qs_env ...
739 : !> \param aux_basis_type ...
740 : ! **************************************************************************************************
741 798 : SUBROUTINE admm_update_s_mstruct(admm_env, qs_env, aux_basis_type)
742 :
743 : TYPE(admm_type), POINTER :: admm_env
744 : TYPE(qs_environment_type), POINTER :: qs_env
745 : CHARACTER(len=*) :: aux_basis_type
746 :
747 : CHARACTER(len=*), PARAMETER :: routineN = 'admm_update_s_mstruct'
748 :
749 : INTEGER :: handle
750 : LOGICAL :: skip_load_balance_distributed
751 : TYPE(dft_control_type), POINTER :: dft_control
752 : TYPE(qs_ks_env_type), POINTER :: ks_env
753 :
754 798 : NULLIFY (ks_env, dft_control)
755 :
756 798 : CALL timeset(routineN, handle)
757 :
758 798 : CALL get_qs_env(qs_env, ks_env=ks_env, dft_control=dft_control)
759 :
760 : !The aux_fit task_list
761 798 : skip_load_balance_distributed = dft_control%qs_control%skip_load_balance_distributed
762 798 : IF (ASSOCIATED(admm_env%task_list_aux_fit)) CALL deallocate_task_list(admm_env%task_list_aux_fit)
763 798 : CALL allocate_task_list(admm_env%task_list_aux_fit)
764 : CALL generate_qs_task_list(ks_env, admm_env%task_list_aux_fit, &
765 : reorder_rs_grid_ranks=.FALSE., soft_valid=.FALSE., &
766 : basis_type=aux_basis_type, &
767 : skip_load_balance_distributed=skip_load_balance_distributed, &
768 798 : sab_orb_external=admm_env%sab_aux_fit)
769 :
770 : !The aux_fit densities
771 798 : CALL qs_rho_rebuild(admm_env%rho_aux_fit, qs_env=qs_env, admm=.TRUE.)
772 798 : CALL qs_rho_rebuild(admm_env%rho_aux_fit_buffer, qs_env=qs_env, admm=.TRUE.)
773 :
774 798 : CALL timestop(handle)
775 :
776 798 : END SUBROUTINE admm_update_s_mstruct
777 :
778 : ! **************************************************************************************************
779 : !> \brief Update the admm_gapw_env internals to the current qs_env (i.e. atomic positions)
780 : !> \param qs_env ...
781 : ! **************************************************************************************************
782 240 : SUBROUTINE update_admm_gapw(qs_env)
783 :
784 : TYPE(qs_environment_type), POINTER :: qs_env
785 :
786 : CHARACTER(len=*), PARAMETER :: routineN = 'update_admm_gapw'
787 :
788 : INTEGER :: handle, ikind, nkind
789 : LOGICAL :: paw_atom
790 : LOGICAL, ALLOCATABLE, DIMENSION(:) :: aux_present, oce_present
791 : REAL(dp) :: subcells
792 : REAL(dp), ALLOCATABLE, DIMENSION(:) :: aux_radius, oce_radius
793 240 : REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: pair_radius
794 : TYPE(admm_gapw_r3d_rs_type), POINTER :: admm_gapw_env
795 : TYPE(admm_type), POINTER :: admm_env
796 240 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
797 : TYPE(cell_type), POINTER :: cell
798 : TYPE(dft_control_type), POINTER :: dft_control
799 : TYPE(distribution_1d_type), POINTER :: distribution_1d
800 : TYPE(distribution_2d_type), POINTER :: distribution_2d
801 : TYPE(gto_basis_set_type), POINTER :: aux_fit_basis
802 240 : TYPE(local_atoms_type), ALLOCATABLE, DIMENSION(:) :: atom2d
803 240 : TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
804 : TYPE(neighbor_list_set_p_type), DIMENSION(:), &
805 240 : POINTER :: sap_oce
806 240 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
807 : TYPE(paw_proj_set_type), POINTER :: paw_proj
808 240 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: admm_kind_set, qs_kind_set
809 : TYPE(qs_ks_env_type), POINTER :: ks_env
810 :
811 240 : NULLIFY (ks_env, qs_kind_set, admm_kind_set, aux_fit_basis, cell, distribution_1d)
812 240 : NULLIFY (distribution_2d, paw_proj, particle_set, molecule_set, admm_env, admm_gapw_env)
813 240 : NULLIFY (dft_control, atomic_kind_set, sap_oce)
814 :
815 240 : CALL timeset(routineN, handle)
816 :
817 : CALL get_qs_env(qs_env, ks_env=ks_env, qs_kind_set=qs_kind_set, admm_env=admm_env, &
818 240 : dft_control=dft_control)
819 240 : admm_gapw_env => admm_env%admm_gapw_env
820 240 : admm_kind_set => admm_gapw_env%admm_kind_set
821 240 : nkind = SIZE(qs_kind_set)
822 :
823 : !Update the task lisft for the AUX_FIT_SOFT basis
824 240 : IF (ASSOCIATED(admm_gapw_env%task_list)) CALL deallocate_task_list(admm_gapw_env%task_list)
825 240 : CALL allocate_task_list(admm_gapw_env%task_list)
826 :
827 : !note: we set soft_valid to .FALSE. want to use AUX_FIT_SOFT and not the normal ORB SOFT basis
828 : CALL generate_qs_task_list(ks_env, admm_gapw_env%task_list, reorder_rs_grid_ranks=.FALSE., &
829 : soft_valid=.FALSE., basis_type="AUX_FIT_SOFT", &
830 : skip_load_balance_distributed=dft_control%qs_control%skip_load_balance_distributed, &
831 240 : sab_orb_external=admm_env%sab_aux_fit)
832 :
833 : !Update the precomputed oce integrals
834 : !a sap_oce neighbor list is required => build it here
835 1200 : ALLOCATE (aux_present(nkind), oce_present(nkind))
836 1480 : aux_present = .FALSE.; oce_present = .FALSE.
837 1200 : ALLOCATE (aux_radius(nkind), oce_radius(nkind))
838 1480 : aux_radius = 0.0_dp; oce_radius = 0.0_dp
839 :
840 740 : DO ikind = 1, nkind
841 500 : CALL get_qs_kind(qs_kind_set(ikind), basis_set=aux_fit_basis, basis_type="AUX_FIT")
842 500 : IF (ASSOCIATED(aux_fit_basis)) THEN
843 500 : aux_present(ikind) = .TRUE.
844 500 : CALL get_gto_basis_set(aux_fit_basis, kind_radius=aux_radius(ikind))
845 : END IF
846 :
847 : !note: get oce info from admm_kind_set
848 500 : CALL get_qs_kind(admm_kind_set(ikind), paw_atom=paw_atom, paw_proj_set=paw_proj)
849 740 : IF (paw_atom) THEN
850 316 : oce_present(ikind) = .TRUE.
851 316 : CALL get_paw_proj_set(paw_proj, rcprj=oce_radius(ikind))
852 : END IF
853 : END DO
854 :
855 960 : ALLOCATE (pair_radius(nkind, nkind))
856 1852 : pair_radius = 0.0_dp
857 240 : CALL pair_radius_setup(aux_present, oce_present, aux_radius, oce_radius, pair_radius)
858 :
859 : CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set, cell=cell, &
860 : distribution_2d=distribution_2d, local_particles=distribution_1d, &
861 240 : particle_set=particle_set, molecule_set=molecule_set)
862 240 : CALL section_vals_val_get(qs_env%input, "DFT%SUBCELLS", r_val=subcells)
863 :
864 720 : ALLOCATE (atom2d(nkind))
865 : CALL atom2d_build(atom2d, distribution_1d, distribution_2d, atomic_kind_set, &
866 240 : molecule_set, .FALSE., particle_set)
867 : CALL build_neighbor_lists(sap_oce, particle_set, atom2d, cell, pair_radius, &
868 240 : subcells=subcells, operator_type="ABBA", nlname="AUX_PAW-PRJ")
869 240 : CALL atom2d_cleanup(atom2d)
870 :
871 : !actually compute the oce matrices
872 240 : CALL create_oce_set(admm_gapw_env%oce)
873 240 : CALL allocate_oce_set(admm_gapw_env%oce, nkind)
874 :
875 : !always compute the derivative, cheap anyways
876 : CALL build_oce_matrices(admm_gapw_env%oce%intac, calculate_forces=.TRUE., nder=1, &
877 : qs_kind_set=admm_kind_set, particle_set=particle_set, &
878 240 : sap_oce=sap_oce, eps_fit=dft_control%qs_control%gapw_control%eps_fit)
879 :
880 240 : CALL release_neighbor_list_sets(sap_oce)
881 :
882 240 : CALL timestop(handle)
883 :
884 720 : END SUBROUTINE update_admm_gapw
885 :
886 : ! **************************************************************************************************
887 : !> \brief Allocates the various ADMM KS matrices
888 : !> \param admm_env ...
889 : !> \param qs_env ...
890 : ! **************************************************************************************************
891 802 : SUBROUTINE admm_alloc_ks_matrices(admm_env, qs_env)
892 :
893 : TYPE(admm_type), POINTER :: admm_env
894 : TYPE(qs_environment_type), POINTER :: qs_env
895 :
896 : CHARACTER(len=*), PARAMETER :: routineN = 'admm_alloc_ks_matrices'
897 :
898 : INTEGER :: handle, ic, ispin
899 802 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks_aux_fit_dft_kp, &
900 802 : matrix_ks_aux_fit_hfx_kp, &
901 802 : matrix_ks_aux_fit_kp, &
902 802 : matrix_s_aux_fit_kp
903 : TYPE(dft_control_type), POINTER :: dft_control
904 :
905 802 : 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)
906 :
907 802 : CALL timeset(routineN, handle)
908 :
909 802 : CALL get_qs_env(qs_env, dft_control=dft_control)
910 802 : CALL get_admm_env(admm_env, matrix_s_aux_fit_kp=matrix_s_aux_fit_kp)
911 :
912 802 : CALL kpoint_transitional_release(admm_env%matrix_ks_aux_fit)
913 802 : CALL kpoint_transitional_release(admm_env%matrix_ks_aux_fit_dft)
914 802 : CALL kpoint_transitional_release(admm_env%matrix_ks_aux_fit_hfx)
915 :
916 802 : CALL dbcsr_allocate_matrix_set(matrix_ks_aux_fit_kp, dft_control%nspins, dft_control%nimages)
917 802 : CALL dbcsr_allocate_matrix_set(matrix_ks_aux_fit_dft_kp, dft_control%nspins, dft_control%nimages)
918 802 : CALL dbcsr_allocate_matrix_set(matrix_ks_aux_fit_hfx_kp, dft_control%nspins, dft_control%nimages)
919 :
920 1772 : DO ispin = 1, dft_control%nspins
921 5184 : DO ic = 1, dft_control%nimages
922 3412 : ALLOCATE (matrix_ks_aux_fit_kp(ispin, ic)%matrix)
923 : CALL dbcsr_create(matrix_ks_aux_fit_kp(ispin, ic)%matrix, template=matrix_s_aux_fit_kp(1, ic)%matrix, &
924 3412 : name="KOHN-SHAM_MATRIX for ADMM")
925 3412 : CALL cp_dbcsr_alloc_block_from_nbl(matrix_ks_aux_fit_kp(ispin, ic)%matrix, admm_env%sab_aux_fit)
926 3412 : CALL dbcsr_set(matrix_ks_aux_fit_kp(ispin, ic)%matrix, 0.0_dp)
927 :
928 3412 : ALLOCATE (matrix_ks_aux_fit_dft_kp(ispin, ic)%matrix)
929 : CALL dbcsr_create(matrix_ks_aux_fit_dft_kp(ispin, ic)%matrix, template=matrix_s_aux_fit_kp(1, 1)%matrix, &
930 3412 : name="KOHN-SHAM_MATRIX for ADMM")
931 3412 : CALL cp_dbcsr_alloc_block_from_nbl(matrix_ks_aux_fit_dft_kp(ispin, ic)%matrix, admm_env%sab_aux_fit)
932 3412 : CALL dbcsr_set(matrix_ks_aux_fit_dft_kp(ispin, ic)%matrix, 0.0_dp)
933 :
934 3412 : ALLOCATE (matrix_ks_aux_fit_hfx_kp(ispin, ic)%matrix)
935 : CALL dbcsr_create(matrix_ks_aux_fit_hfx_kp(ispin, ic)%matrix, template=matrix_s_aux_fit_kp(1, 1)%matrix, &
936 3412 : name="KOHN-SHAM_MATRIX for ADMM")
937 3412 : CALL cp_dbcsr_alloc_block_from_nbl(matrix_ks_aux_fit_hfx_kp(ispin, ic)%matrix, admm_env%sab_aux_fit)
938 4382 : CALL dbcsr_set(matrix_ks_aux_fit_hfx_kp(ispin, ic)%matrix, 0.0_dp)
939 : END DO
940 : END DO
941 :
942 : CALL set_admm_env(admm_env, &
943 : matrix_ks_aux_fit_kp=matrix_ks_aux_fit_kp, &
944 : matrix_ks_aux_fit_dft_kp=matrix_ks_aux_fit_dft_kp, &
945 802 : matrix_ks_aux_fit_hfx_kp=matrix_ks_aux_fit_hfx_kp)
946 :
947 802 : CALL timestop(handle)
948 :
949 802 : END SUBROUTINE admm_alloc_ks_matrices
950 :
951 : ! **************************************************************************************************
952 : !> \brief Add the HFX K-point contribution to the real-space Hamiltonians
953 : !> \param qs_env ...
954 : !> \param matrix_ks ...
955 : !> \param energy ...
956 : !> \param calculate_forces ...
957 : ! **************************************************************************************************
958 214 : SUBROUTINE hfx_ks_matrix_kp(qs_env, matrix_ks, energy, calculate_forces)
959 : TYPE(qs_environment_type), POINTER :: qs_env
960 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks
961 : TYPE(qs_energy_type), POINTER :: energy
962 : LOGICAL, INTENT(in) :: calculate_forces
963 :
964 : CHARACTER(LEN=*), PARAMETER :: routineN = 'hfx_ks_matrix_kp'
965 :
966 : INTEGER :: handle, img, irep, ispin, n_rep_hf, &
967 : nimages, nspins
968 : LOGICAL :: do_adiabatic_rescaling, &
969 : s_mstruct_changed, use_virial
970 : REAL(dp) :: eh1, ehfx, eold
971 214 : REAL(dp), ALLOCATABLE, DIMENSION(:) :: hf_energy
972 214 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks_aux_fit_im, matrix_ks_im
973 214 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_h, matrix_ks_aux_fit_hfx_kp, &
974 214 : matrix_ks_aux_fit_kp, matrix_ks_orb, &
975 214 : rho_ao_orb
976 : TYPE(dft_control_type), POINTER :: dft_control
977 214 : TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data
978 : TYPE(mp_para_env_type), POINTER :: para_env
979 : TYPE(pw_env_type), POINTER :: pw_env
980 : TYPE(pw_poisson_type), POINTER :: poisson_env
981 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
982 : TYPE(qs_rho_type), POINTER :: rho_orb
983 : TYPE(section_vals_type), POINTER :: adiabatic_rescaling_section, &
984 : hfx_sections, input
985 : TYPE(virial_type), POINTER :: virial
986 :
987 214 : CALL timeset(routineN, handle)
988 :
989 214 : NULLIFY (auxbas_pw_pool, dft_control, hfx_sections, input, &
990 214 : para_env, poisson_env, pw_env, virial, matrix_ks_im, &
991 214 : matrix_ks_orb, rho_ao_orb, matrix_h, matrix_ks_aux_fit_kp, &
992 214 : matrix_ks_aux_fit_im, matrix_ks_aux_fit_hfx_kp)
993 :
994 : CALL get_qs_env(qs_env=qs_env, &
995 : dft_control=dft_control, &
996 : input=input, &
997 : matrix_h_kp=matrix_h, &
998 : para_env=para_env, &
999 : pw_env=pw_env, &
1000 : virial=virial, &
1001 : matrix_ks_im=matrix_ks_im, &
1002 : s_mstruct_changed=s_mstruct_changed, &
1003 214 : x_data=x_data)
1004 :
1005 : ! No RTP
1006 214 : IF (qs_env%run_rtp) CPABORT("No RTP implementation with K-points HFX")
1007 :
1008 : ! No adiabatic rescaling
1009 214 : adiabatic_rescaling_section => section_vals_get_subs_vals(input, "DFT%XC%ADIABATIC_RESCALING")
1010 214 : CALL section_vals_get(adiabatic_rescaling_section, explicit=do_adiabatic_rescaling)
1011 214 : IF (do_adiabatic_rescaling) CPABORT("No adiabatic rescaling implementation with K-points HFX")
1012 :
1013 214 : IF (dft_control%do_admm) THEN
1014 : CALL get_admm_env(qs_env%admm_env, matrix_ks_aux_fit_kp=matrix_ks_aux_fit_kp, &
1015 : matrix_ks_aux_fit_im=matrix_ks_aux_fit_im, &
1016 114 : matrix_ks_aux_fit_hfx_kp=matrix_ks_aux_fit_hfx_kp)
1017 : END IF
1018 :
1019 214 : nspins = dft_control%nspins
1020 214 : nimages = dft_control%nimages
1021 :
1022 214 : use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
1023 318 : IF (use_virial .AND. calculate_forces) virial%pv_fock_4c = 0.0_dp
1024 :
1025 214 : hfx_sections => section_vals_get_subs_vals(input, "DFT%XC%HF")
1026 214 : CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf)
1027 :
1028 : ! *** Initialize the auxiliary ks matrix to zero if required
1029 214 : IF (dft_control%do_admm) THEN
1030 258 : DO ispin = 1, nspins
1031 7728 : DO img = 1, nimages
1032 7614 : CALL dbcsr_set(matrix_ks_aux_fit_kp(ispin, img)%matrix, 0.0_dp)
1033 : END DO
1034 : END DO
1035 : END IF
1036 512 : DO ispin = 1, nspins
1037 11884 : DO img = 1, nimages
1038 11670 : CALL dbcsr_set(matrix_ks(ispin, img)%matrix, 0.0_dp)
1039 : END DO
1040 : END DO
1041 :
1042 642 : ALLOCATE (hf_energy(n_rep_hf))
1043 :
1044 214 : eold = 0.0_dp
1045 :
1046 428 : DO irep = 1, n_rep_hf
1047 :
1048 : ! fetch the correct matrices for normal HFX or ADMM
1049 214 : IF (dft_control%do_admm) THEN
1050 114 : CALL get_admm_env(qs_env%admm_env, matrix_ks_aux_fit_kp=matrix_ks_orb, rho_aux_fit=rho_orb)
1051 : ELSE
1052 100 : CALL get_qs_env(qs_env=qs_env, matrix_ks_kp=matrix_ks_orb, rho=rho_orb)
1053 : END IF
1054 214 : CALL qs_rho_get(rho_struct=rho_orb, rho_ao_kp=rho_ao_orb)
1055 :
1056 : ! Finally the real hfx calulation
1057 : ehfx = 0.0_dp
1058 :
1059 214 : IF (.NOT. x_data(irep, 1)%do_hfx_ri) THEN
1060 0 : CPABORT("Only RI-HFX is implemented for K-points")
1061 : END IF
1062 :
1063 : CALL hfx_ri_update_ks_kp(qs_env, x_data(irep, 1)%ri_data, matrix_ks_orb, ehfx, &
1064 : rho_ao_orb, s_mstruct_changed, nspins, &
1065 214 : x_data(irep, 1)%general_parameter%fraction)
1066 :
1067 214 : IF (calculate_forces) THEN
1068 : !Scale auxiliary density matrix for ADMMP (see Merlot2014) with gsi(ispin) to scale force
1069 42 : IF (dft_control%do_admm) THEN
1070 24 : CALL scale_dm(qs_env, rho_ao_orb, scale_back=.FALSE.)
1071 : END IF
1072 :
1073 : CALL hfx_ri_update_forces_kp(qs_env, x_data(irep, 1)%ri_data, nspins, &
1074 : x_data(irep, 1)%general_parameter%fraction, &
1075 42 : rho_ao_orb, use_virial=use_virial)
1076 :
1077 42 : IF (dft_control%do_admm) THEN
1078 24 : CALL scale_dm(qs_env, rho_ao_orb, scale_back=.TRUE.)
1079 : END IF
1080 : END IF
1081 :
1082 214 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, poisson_env=poisson_env)
1083 214 : eh1 = ehfx - eold
1084 214 : CALL pw_hfx(qs_env, eh1, hfx_sections, poisson_env, auxbas_pw_pool, irep)
1085 642 : eold = ehfx
1086 :
1087 : END DO
1088 :
1089 : ! *** Set the total HFX energy
1090 214 : energy%ex = ehfx
1091 :
1092 : ! *** Add Core-Hamiltonian-Matrix ***
1093 512 : DO ispin = 1, nspins
1094 11884 : DO img = 1, nimages
1095 : CALL dbcsr_add(matrix_ks(ispin, img)%matrix, matrix_h(1, img)%matrix, &
1096 11670 : 1.0_dp, 1.0_dp)
1097 : END DO
1098 : END DO
1099 214 : IF (use_virial .AND. calculate_forces) THEN
1100 104 : virial%pv_exx = virial%pv_exx - virial%pv_fock_4c
1101 104 : virial%pv_virial = virial%pv_virial - virial%pv_fock_4c
1102 8 : virial%pv_calculate = .FALSE.
1103 : END IF
1104 :
1105 : !update the hfx aux_fit matrix
1106 214 : IF (dft_control%do_admm) THEN
1107 258 : DO ispin = 1, nspins
1108 7728 : DO img = 1, nimages
1109 : CALL dbcsr_add(matrix_ks_aux_fit_hfx_kp(ispin, img)%matrix, matrix_ks_aux_fit_kp(ispin, img)%matrix, &
1110 7614 : 0.0_dp, 1.0_dp)
1111 : END DO
1112 : END DO
1113 : END IF
1114 :
1115 214 : CALL timestop(handle)
1116 :
1117 856 : END SUBROUTINE hfx_ks_matrix_kp
1118 :
1119 : ! **************************************************************************************************
1120 : !> \brief Add the hfx contributions to the Hamiltonian
1121 : !>
1122 : !> \param qs_env ...
1123 : !> \param matrix_ks ...
1124 : !> \param rho ...
1125 : !> \param energy ...
1126 : !> \param calculate_forces ...
1127 : !> \param just_energy ...
1128 : !> \param v_rspace_new ...
1129 : !> \param v_tau_rspace ...
1130 : !> \par History
1131 : !> refactoring 03-2011 [MI]
1132 : ! **************************************************************************************************
1133 :
1134 23304 : SUBROUTINE hfx_ks_matrix(qs_env, matrix_ks, rho, energy, calculate_forces, &
1135 : just_energy, v_rspace_new, v_tau_rspace)
1136 :
1137 : TYPE(qs_environment_type), POINTER :: qs_env
1138 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks
1139 : TYPE(qs_rho_type), POINTER :: rho
1140 : TYPE(qs_energy_type), POINTER :: energy
1141 : LOGICAL, INTENT(in) :: calculate_forces, just_energy
1142 : TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: v_rspace_new, v_tau_rspace
1143 :
1144 : CHARACTER(LEN=*), PARAMETER :: routineN = 'hfx_ks_matrix'
1145 :
1146 : INTEGER :: handle, img, irep, ispin, mspin, &
1147 : n_rep_hf, nimages, ns, nspins
1148 : LOGICAL :: distribute_fock_matrix, &
1149 : do_adiabatic_rescaling, &
1150 : hfx_treat_lsd_in_core, &
1151 : s_mstruct_changed, use_virial
1152 : REAL(dp) :: eh1, ehfx, ehfxrt, eold
1153 23304 : REAL(dp), ALLOCATABLE, DIMENSION(:) :: hf_energy
1154 23304 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks_1d, matrix_ks_aux_fit, &
1155 23304 : matrix_ks_aux_fit_hfx, matrix_ks_aux_fit_im, matrix_ks_im, rho_ao_1d, rho_ao_resp
1156 23304 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_h, matrix_h_im, matrix_ks_orb, &
1157 23304 : rho_ao_orb
1158 : TYPE(dft_control_type), POINTER :: dft_control
1159 23304 : TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data
1160 23304 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mo_array
1161 : TYPE(mp_para_env_type), POINTER :: para_env
1162 : TYPE(pw_env_type), POINTER :: pw_env
1163 : TYPE(pw_poisson_type), POINTER :: poisson_env
1164 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1165 : TYPE(qs_rho_type), POINTER :: rho_orb
1166 : TYPE(rt_prop_type), POINTER :: rtp
1167 : TYPE(section_vals_type), POINTER :: adiabatic_rescaling_section, &
1168 : hfx_sections, input
1169 : TYPE(virial_type), POINTER :: virial
1170 :
1171 23304 : CALL timeset(routineN, handle)
1172 :
1173 23304 : NULLIFY (auxbas_pw_pool, dft_control, hfx_sections, input, &
1174 23304 : para_env, poisson_env, pw_env, virial, matrix_ks_im, &
1175 23304 : matrix_ks_orb, rho_ao_orb, matrix_h, matrix_h_im, matrix_ks_aux_fit, &
1176 23304 : matrix_ks_aux_fit_im, matrix_ks_aux_fit_hfx)
1177 :
1178 : CALL get_qs_env(qs_env=qs_env, &
1179 : dft_control=dft_control, &
1180 : input=input, &
1181 : matrix_h_kp=matrix_h, &
1182 : matrix_h_im_kp=matrix_h_im, &
1183 : para_env=para_env, &
1184 : pw_env=pw_env, &
1185 : virial=virial, &
1186 : matrix_ks_im=matrix_ks_im, &
1187 : s_mstruct_changed=s_mstruct_changed, &
1188 23304 : x_data=x_data)
1189 :
1190 23304 : IF (dft_control%do_admm) THEN
1191 : CALL get_admm_env(qs_env%admm_env, mos_aux_fit=mo_array, matrix_ks_aux_fit=matrix_ks_aux_fit, &
1192 9850 : matrix_ks_aux_fit_im=matrix_ks_aux_fit_im, matrix_ks_aux_fit_hfx=matrix_ks_aux_fit_hfx)
1193 : ELSE
1194 13454 : CALL get_qs_env(qs_env=qs_env, mos=mo_array)
1195 : END IF
1196 :
1197 23304 : nspins = dft_control%nspins
1198 23304 : nimages = dft_control%nimages
1199 :
1200 23304 : use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
1201 :
1202 23512 : IF (use_virial .AND. calculate_forces) virial%pv_fock_4c = 0.0_dp
1203 :
1204 23304 : hfx_sections => section_vals_get_subs_vals(input, "DFT%XC%HF")
1205 23304 : CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf)
1206 : CALL section_vals_val_get(hfx_sections, "TREAT_LSD_IN_CORE", l_val=hfx_treat_lsd_in_core, &
1207 23304 : i_rep_section=1)
1208 23304 : adiabatic_rescaling_section => section_vals_get_subs_vals(input, "DFT%XC%ADIABATIC_RESCALING")
1209 23304 : CALL section_vals_get(adiabatic_rescaling_section, explicit=do_adiabatic_rescaling)
1210 :
1211 : ! *** Initialize the auxiliary ks matrix to zero if required
1212 23304 : IF (dft_control%do_admm) THEN
1213 21608 : DO ispin = 1, nspins
1214 21608 : CALL dbcsr_set(matrix_ks_aux_fit(ispin)%matrix, 0.0_dp)
1215 : END DO
1216 : END IF
1217 51348 : DO ispin = 1, nspins
1218 79392 : DO img = 1, nimages
1219 56088 : CALL dbcsr_set(matrix_ks(ispin, img)%matrix, 0.0_dp)
1220 : END DO
1221 : END DO
1222 :
1223 23304 : CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf)
1224 :
1225 69912 : ALLOCATE (hf_energy(n_rep_hf))
1226 :
1227 23304 : eold = 0.0_dp
1228 :
1229 46676 : DO irep = 1, n_rep_hf
1230 : ! Remember: Vhfx is added, energy is calclulated from total Vhfx,
1231 : ! so energy of last iteration is correct
1232 :
1233 23372 : IF (do_adiabatic_rescaling .AND. hfx_treat_lsd_in_core) &
1234 0 : CPABORT("HFX_TREAT_LSD_IN_CORE not implemented for adiabatically rescaled hybrids")
1235 : ! everything is calculated with adiabatic rescaling but the potential is not added in a first step
1236 23372 : distribute_fock_matrix = .NOT. do_adiabatic_rescaling
1237 :
1238 23372 : mspin = 1
1239 23372 : IF (hfx_treat_lsd_in_core) mspin = nspins
1240 :
1241 : ! fetch the correct matrices for normal HFX or ADMM
1242 23372 : IF (dft_control%do_admm) THEN
1243 9850 : CALL get_admm_env(qs_env%admm_env, matrix_ks_aux_fit=matrix_ks_1d, rho_aux_fit=rho_orb)
1244 9850 : ns = SIZE(matrix_ks_1d)
1245 9850 : matrix_ks_orb(1:ns, 1:1) => matrix_ks_1d(1:ns)
1246 : ELSE
1247 13522 : CALL get_qs_env(qs_env=qs_env, matrix_ks_kp=matrix_ks_orb, rho=rho_orb)
1248 : END IF
1249 23372 : CALL qs_rho_get(rho_struct=rho_orb, rho_ao_kp=rho_ao_orb)
1250 : ! Finally the real hfx calulation
1251 23372 : ehfx = 0.0_dp
1252 :
1253 23372 : IF (x_data(irep, 1)%do_hfx_ri) THEN
1254 :
1255 : CALL hfx_ri_update_ks(qs_env, x_data(irep, 1)%ri_data, matrix_ks_orb, ehfx, &
1256 : mo_array, rho_ao_orb, &
1257 : s_mstruct_changed, nspins, &
1258 1090 : x_data(irep, 1)%general_parameter%fraction)
1259 1090 : IF (dft_control%do_admm) THEN
1260 : !for ADMMS, we need the exchange matrix k(d) for both spins
1261 280 : DO ispin = 1, nspins
1262 : CALL dbcsr_copy(matrix_ks_aux_fit_hfx(ispin)%matrix, matrix_ks_orb(ispin, 1)%matrix, &
1263 280 : name="HF exch. part of matrix_ks_aux_fit for ADMMS")
1264 : END DO
1265 : END IF
1266 :
1267 : ELSE
1268 :
1269 44576 : DO ispin = 1, mspin
1270 : CALL integrate_four_center(qs_env, x_data, matrix_ks_orb, eh1, rho_ao_orb, hfx_sections, &
1271 : para_env, s_mstruct_changed, irep, distribute_fock_matrix, &
1272 22294 : ispin=ispin)
1273 44576 : ehfx = ehfx + eh1
1274 : END DO
1275 : END IF
1276 :
1277 23372 : IF (calculate_forces .AND. .NOT. do_adiabatic_rescaling) THEN
1278 : !Scale auxiliary density matrix for ADMMP (see Merlot2014) with gsi(ispin) to scale force
1279 720 : IF (dft_control%do_admm) THEN
1280 238 : CALL scale_dm(qs_env, rho_ao_orb, scale_back=.FALSE.)
1281 : END IF
1282 720 : NULLIFY (rho_ao_resp)
1283 :
1284 720 : IF (x_data(irep, 1)%do_hfx_ri) THEN
1285 :
1286 : CALL hfx_ri_update_forces(qs_env, x_data(irep, 1)%ri_data, nspins, &
1287 : x_data(irep, 1)%general_parameter%fraction, &
1288 : rho_ao=rho_ao_orb, mos=mo_array, &
1289 : rho_ao_resp=rho_ao_resp, &
1290 48 : use_virial=use_virial)
1291 :
1292 : ELSE
1293 :
1294 : CALL derivatives_four_center(qs_env, rho_ao_orb, rho_ao_resp, hfx_sections, &
1295 672 : para_env, irep, use_virial)
1296 :
1297 : END IF
1298 :
1299 : !Scale auxiliary density matrix for ADMMP back with 1/gsi(ispin)
1300 720 : IF (dft_control%do_admm) THEN
1301 238 : CALL scale_dm(qs_env, rho_ao_orb, scale_back=.TRUE.)
1302 : END IF
1303 : END IF
1304 :
1305 : !! If required, the calculation of the forces will be done later with adiabatic rescaling
1306 23372 : IF (do_adiabatic_rescaling) hf_energy(irep) = ehfx
1307 :
1308 : ! special case RTP/EMD we have a full complex density and HFX has a contribution from the imaginary part
1309 23372 : ehfxrt = 0.0_dp
1310 23372 : IF (qs_env%run_rtp) THEN
1311 :
1312 414 : CALL get_qs_env(qs_env=qs_env, rtp=rtp)
1313 860 : DO ispin = 1, nspins
1314 860 : CALL dbcsr_set(matrix_ks_im(ispin)%matrix, 0.0_dp)
1315 : END DO
1316 414 : IF (dft_control%do_admm) THEN
1317 : ! matrix_ks_orb => matrix_ks_aux_fit_im
1318 76 : ns = SIZE(matrix_ks_aux_fit_im)
1319 76 : matrix_ks_orb(1:ns, 1:1) => matrix_ks_aux_fit_im(1:ns)
1320 152 : DO ispin = 1, nspins
1321 152 : CALL dbcsr_set(matrix_ks_aux_fit_im(ispin)%matrix, 0.0_dp)
1322 : END DO
1323 : ELSE
1324 : ! matrix_ks_orb => matrix_ks_im
1325 338 : ns = SIZE(matrix_ks_im)
1326 338 : matrix_ks_orb(1:ns, 1:1) => matrix_ks_im(1:ns)
1327 : END IF
1328 :
1329 414 : CALL qs_rho_get(rho_orb, rho_ao_im=rho_ao_1d)
1330 414 : ns = SIZE(rho_ao_1d)
1331 414 : rho_ao_orb(1:ns, 1:1) => rho_ao_1d(1:ns)
1332 :
1333 414 : ehfxrt = 0.0_dp
1334 :
1335 414 : IF (x_data(irep, 1)%do_hfx_ri) THEN
1336 : CALL hfx_ri_update_ks(qs_env, x_data(irep, 1)%ri_data, matrix_ks_orb, ehfx, &
1337 : mo_array, rho_ao_orb, &
1338 : .FALSE., nspins, &
1339 0 : x_data(irep, 1)%general_parameter%fraction)
1340 0 : IF (dft_control%do_admm) THEN
1341 : !for ADMMS, we need the exchange matrix k(d) for both spins
1342 0 : DO ispin = 1, nspins
1343 : CALL dbcsr_copy(matrix_ks_aux_fit_hfx(ispin)%matrix, matrix_ks_orb(ispin, 1)%matrix, &
1344 0 : name="HF exch. part of matrix_ks_aux_fit for ADMMS")
1345 : END DO
1346 : END IF
1347 :
1348 : ELSE
1349 828 : DO ispin = 1, mspin
1350 : CALL integrate_four_center(qs_env, x_data, matrix_ks_orb, eh1, rho_ao_orb, hfx_sections, &
1351 : para_env, .FALSE., irep, distribute_fock_matrix, &
1352 414 : ispin=ispin)
1353 828 : ehfxrt = ehfxrt + eh1
1354 : END DO
1355 : END IF
1356 :
1357 414 : IF (calculate_forces .AND. .NOT. do_adiabatic_rescaling) THEN
1358 232 : NULLIFY (rho_ao_resp)
1359 :
1360 232 : IF (x_data(irep, 1)%do_hfx_ri) THEN
1361 :
1362 : CALL hfx_ri_update_forces(qs_env, x_data(irep, 1)%ri_data, nspins, &
1363 : x_data(irep, 1)%general_parameter%fraction, &
1364 : rho_ao=rho_ao_orb, mos=mo_array, &
1365 0 : use_virial=use_virial)
1366 :
1367 : ELSE
1368 : CALL derivatives_four_center(qs_env, rho_ao_orb, rho_ao_resp, hfx_sections, &
1369 232 : para_env, irep, use_virial)
1370 : END IF
1371 : END IF
1372 :
1373 : !! If required, the calculation of the forces will be done later with adiabatic rescaling
1374 414 : IF (do_adiabatic_rescaling) hf_energy(irep) = ehfx + ehfxrt
1375 :
1376 414 : IF (dft_control%rtp_control%velocity_gauge) THEN
1377 0 : CPASSERT(ASSOCIATED(matrix_h_im))
1378 0 : DO ispin = 1, nspins
1379 : CALL dbcsr_add(matrix_ks_im(ispin)%matrix, matrix_h_im(1, 1)%matrix, &
1380 0 : 1.0_dp, 1.0_dp)
1381 : END DO
1382 : END IF
1383 :
1384 : END IF
1385 :
1386 46676 : IF (.NOT. qs_env%run_rtp) THEN
1387 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
1388 22958 : poisson_env=poisson_env)
1389 22958 : eh1 = ehfx - eold
1390 22958 : CALL pw_hfx(qs_env, eh1, hfx_sections, poisson_env, auxbas_pw_pool, irep)
1391 22958 : eold = ehfx
1392 : END IF
1393 :
1394 : END DO
1395 :
1396 : ! *** Set the total HFX energy
1397 23304 : energy%ex = ehfx + ehfxrt
1398 :
1399 : ! *** Add Core-Hamiltonian-Matrix ***
1400 51348 : DO ispin = 1, nspins
1401 79392 : DO img = 1, nimages
1402 : CALL dbcsr_add(matrix_ks(ispin, img)%matrix, matrix_h(1, img)%matrix, &
1403 56088 : 1.0_dp, 1.0_dp)
1404 : END DO
1405 : END DO
1406 23304 : IF (use_virial .AND. calculate_forces) THEN
1407 208 : virial%pv_exx = virial%pv_exx - virial%pv_fock_4c
1408 208 : virial%pv_virial = virial%pv_virial - virial%pv_fock_4c
1409 16 : virial%pv_calculate = .FALSE.
1410 : END IF
1411 :
1412 : !! If we perform adiabatic rescaling we are now able to rescale the xc-potential
1413 23304 : IF (do_adiabatic_rescaling) THEN
1414 : CALL rescale_xc_potential(qs_env, matrix_ks, rho, energy, v_rspace_new, v_tau_rspace, &
1415 56 : hf_energy, just_energy, calculate_forces, use_virial)
1416 : END IF ! do_adiabatic_rescaling
1417 :
1418 : !update the hfx aux_fit matrixIF (dft_control%do_admm) THEN
1419 23304 : IF (dft_control%do_admm) THEN
1420 21608 : DO ispin = 1, nspins
1421 : CALL dbcsr_add(matrix_ks_aux_fit_hfx(ispin)%matrix, matrix_ks_aux_fit(ispin)%matrix, &
1422 21608 : 0.0_dp, 1.0_dp)
1423 : END DO
1424 : END IF
1425 :
1426 23304 : CALL timestop(handle)
1427 :
1428 116520 : END SUBROUTINE hfx_ks_matrix
1429 :
1430 : ! **************************************************************************************************
1431 : !> \brief This routine modifies the xc section depending on the potential type
1432 : !> used for the HF exchange and the resulting correction term. Currently
1433 : !> three types of corrections are implemented:
1434 : !>
1435 : !> coulomb: Ex,hf = Ex,hf' + (PBEx-PBEx')
1436 : !> shortrange: Ex,hf = Ex,hf' + (XWPBEX-XWPBEX')
1437 : !> truncated: Ex,hf = Ex,hf' + ( (XWPBEX0-PBE_HOLE_TC_LR) -(XWPBEX0-PBE_HOLE_TC_LR)' )
1438 : !>
1439 : !> with ' denoting the auxiliary basis set and
1440 : !>
1441 : !> PBEx: PBE exchange functional
1442 : !> XWPBEX: PBE exchange hole for short-range potential (erfc(omega*r)/r)
1443 : !> XWPBEX0: PBE exchange hole for standard coulomb potential
1444 : !> PBE_HOLE_TC_LR: PBE exchange hole for longrange truncated coulomb potential
1445 : !>
1446 : !> Above explanation is correct for the deafult case. If a specific functional is requested
1447 : !> for the correction term (cfun), we get
1448 : !> Ex,hf = Ex,hf' + (cfun-cfun')
1449 : !> for all cases of operators.
1450 : !>
1451 : !> \param x_data ...
1452 : !> \param xc_section the original xc_section
1453 : !> \param admm_env the ADMM environment
1454 : !> \par History
1455 : !> 12.2009 created [Manuel Guidon]
1456 : !> 05.2021 simplify for case of no correction [JGH]
1457 : !> \author Manuel Guidon
1458 : ! **************************************************************************************************
1459 466 : SUBROUTINE create_admm_xc_section(x_data, xc_section, admm_env)
1460 : TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data
1461 : TYPE(section_vals_type), POINTER :: xc_section
1462 : TYPE(admm_type), POINTER :: admm_env
1463 :
1464 : LOGICAL, PARAMETER :: debug_functional = .FALSE.
1465 : #if defined (__LIBXC)
1466 : REAL(KIND=dp), PARAMETER :: x_factor_c = 0.930525736349100025_dp
1467 : #endif
1468 :
1469 : CHARACTER(LEN=20) :: name_x_func
1470 : INTEGER :: hfx_potential_type, ifun, iounit, nfun
1471 : LOGICAL :: funct_found
1472 : REAL(dp) :: cutoff_radius, hfx_fraction, omega, &
1473 : scale_coulomb, scale_longrange, scale_x
1474 : TYPE(cp_logger_type), POINTER :: logger
1475 : TYPE(section_vals_type), POINTER :: xc_fun, xc_fun_section
1476 :
1477 466 : logger => cp_get_default_logger()
1478 466 : NULLIFY (admm_env%xc_section_aux, admm_env%xc_section_primary)
1479 :
1480 : !! ** Duplicate existing xc-section
1481 466 : CALL section_vals_duplicate(xc_section, admm_env%xc_section_aux)
1482 466 : CALL section_vals_duplicate(xc_section, admm_env%xc_section_primary)
1483 : !** Now modify the auxiliary basis
1484 : !** First remove all functionals
1485 466 : xc_fun_section => section_vals_get_subs_vals(admm_env%xc_section_aux, "XC_FUNCTIONAL")
1486 :
1487 : !* Overwrite possible shortcut
1488 : CALL section_vals_val_set(xc_fun_section, "_SECTION_PARAMETERS_", &
1489 466 : i_val=xc_funct_no_shortcut)
1490 :
1491 : !** Get number of Functionals in the list
1492 466 : ifun = 0
1493 466 : nfun = 0
1494 376 : DO
1495 842 : ifun = ifun + 1
1496 842 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1497 842 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1498 376 : nfun = nfun + 1
1499 : END DO
1500 :
1501 : ifun = 0
1502 842 : DO ifun = 1, nfun
1503 376 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=1)
1504 376 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1505 842 : CALL section_vals_remove_values(xc_fun)
1506 : END DO
1507 :
1508 466 : IF (ASSOCIATED(x_data)) THEN
1509 458 : hfx_potential_type = x_data(1, 1)%potential_parameter%potential_type
1510 458 : hfx_fraction = x_data(1, 1)%general_parameter%fraction
1511 : ELSE
1512 8 : CPWARN("ADMM requested without a DFT%XC%HF section. It will be ignored for the SCF.")
1513 8 : admm_env%aux_exch_func = do_admm_aux_exch_func_none
1514 : END IF
1515 :
1516 : !in case of no admm exchange corr., no auxiliary exchange functional needed
1517 466 : IF (admm_env%aux_exch_func == do_admm_aux_exch_func_none) THEN
1518 : CALL section_vals_val_set(xc_fun_section, "_SECTION_PARAMETERS_", &
1519 90 : i_val=xc_none)
1520 : hfx_fraction = 0.0_dp
1521 : ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_default) THEN
1522 : ! default PBE Functional
1523 : !! ** Add functionals evaluated with auxiliary basis
1524 182 : SELECT CASE (hfx_potential_type)
1525 : CASE (do_potential_coulomb)
1526 : CALL section_vals_val_set(xc_fun_section, "PBE%_SECTION_PARAMETERS_", &
1527 182 : l_val=.TRUE.)
1528 : CALL section_vals_val_set(xc_fun_section, "PBE%SCALE_X", &
1529 182 : r_val=-hfx_fraction)
1530 : CALL section_vals_val_set(xc_fun_section, "PBE%SCALE_C", &
1531 182 : r_val=0.0_dp)
1532 : CASE (do_potential_short)
1533 6 : omega = x_data(1, 1)%potential_parameter%omega
1534 : CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1535 6 : l_val=.TRUE.)
1536 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1537 6 : r_val=-hfx_fraction)
1538 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1539 6 : r_val=0.0_dp)
1540 : CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1541 6 : r_val=omega)
1542 : CASE (do_potential_truncated)
1543 42 : cutoff_radius = x_data(1, 1)%potential_parameter%cutoff_radius
1544 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%_SECTION_PARAMETERS_", &
1545 42 : l_val=.TRUE.)
1546 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1547 42 : r_val=hfx_fraction)
1548 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
1549 42 : r_val=cutoff_radius)
1550 : CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1551 42 : l_val=.TRUE.)
1552 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1553 42 : r_val=0.0_dp)
1554 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1555 42 : r_val=-hfx_fraction)
1556 : CASE (do_potential_long)
1557 2 : omega = x_data(1, 1)%potential_parameter%omega
1558 : CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1559 2 : l_val=.TRUE.)
1560 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1561 2 : r_val=hfx_fraction)
1562 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1563 2 : r_val=-hfx_fraction)
1564 : CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1565 2 : r_val=omega)
1566 : CASE (do_potential_mix_cl)
1567 2 : omega = x_data(1, 1)%potential_parameter%omega
1568 2 : scale_coulomb = x_data(1, 1)%potential_parameter%scale_coulomb
1569 2 : scale_longrange = x_data(1, 1)%potential_parameter%scale_longrange
1570 : CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1571 2 : l_val=.TRUE.)
1572 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1573 2 : r_val=hfx_fraction*scale_longrange)
1574 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1575 2 : r_val=-hfx_fraction*(scale_longrange + scale_coulomb))
1576 : CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1577 2 : r_val=omega)
1578 : CASE (do_potential_mix_cl_trunc)
1579 2 : omega = x_data(1, 1)%potential_parameter%omega
1580 2 : cutoff_radius = x_data(1, 1)%potential_parameter%cutoff_radius
1581 2 : scale_coulomb = x_data(1, 1)%potential_parameter%scale_coulomb
1582 2 : scale_longrange = x_data(1, 1)%potential_parameter%scale_longrange
1583 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%_SECTION_PARAMETERS_", &
1584 2 : l_val=.TRUE.)
1585 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1586 2 : r_val=hfx_fraction*(scale_longrange + scale_coulomb))
1587 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
1588 2 : r_val=cutoff_radius)
1589 : CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1590 2 : l_val=.TRUE.)
1591 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1592 2 : r_val=hfx_fraction*scale_longrange)
1593 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1594 2 : r_val=-hfx_fraction*(scale_longrange + scale_coulomb))
1595 : CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1596 2 : r_val=omega)
1597 : CASE DEFAULT
1598 236 : CPABORT("Unknown potential operator!")
1599 : END SELECT
1600 :
1601 : !** Now modify the functionals for the primary basis
1602 236 : xc_fun_section => section_vals_get_subs_vals(admm_env%xc_section_primary, "XC_FUNCTIONAL")
1603 : !* Overwrite possible shortcut
1604 : CALL section_vals_val_set(xc_fun_section, "_SECTION_PARAMETERS_", &
1605 236 : i_val=xc_funct_no_shortcut)
1606 :
1607 182 : SELECT CASE (hfx_potential_type)
1608 : CASE (do_potential_coulomb)
1609 182 : ifun = 0
1610 182 : funct_found = .FALSE.
1611 : DO
1612 332 : ifun = ifun + 1
1613 332 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1614 332 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1615 332 : IF (xc_fun%section%name == "PBE") THEN
1616 148 : funct_found = .TRUE.
1617 : END IF
1618 : END DO
1619 182 : IF (.NOT. funct_found) THEN
1620 : CALL section_vals_val_set(xc_fun_section, "PBE%_SECTION_PARAMETERS_", &
1621 34 : l_val=.TRUE.)
1622 : CALL section_vals_val_set(xc_fun_section, "PBE%SCALE_X", &
1623 34 : r_val=hfx_fraction)
1624 : CALL section_vals_val_set(xc_fun_section, "PBE%SCALE_C", &
1625 34 : r_val=0.0_dp)
1626 : ELSE
1627 : CALL section_vals_val_get(xc_fun_section, "PBE%SCALE_X", &
1628 148 : r_val=scale_x)
1629 148 : scale_x = scale_x + hfx_fraction
1630 : CALL section_vals_val_set(xc_fun_section, "PBE%SCALE_X", &
1631 148 : r_val=scale_x)
1632 : END IF
1633 : CASE (do_potential_short)
1634 6 : omega = x_data(1, 1)%potential_parameter%omega
1635 6 : ifun = 0
1636 6 : funct_found = .FALSE.
1637 : DO
1638 18 : ifun = ifun + 1
1639 18 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1640 18 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1641 18 : IF (xc_fun%section%name == "XWPBE") THEN
1642 6 : funct_found = .TRUE.
1643 : END IF
1644 : END DO
1645 6 : IF (.NOT. funct_found) THEN
1646 : CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1647 0 : l_val=.TRUE.)
1648 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1649 0 : r_val=hfx_fraction)
1650 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1651 0 : r_val=0.0_dp)
1652 : CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1653 0 : r_val=omega)
1654 : ELSE
1655 : CALL section_vals_val_get(xc_fun_section, "XWPBE%SCALE_X", &
1656 6 : r_val=scale_x)
1657 6 : scale_x = scale_x + hfx_fraction
1658 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1659 6 : r_val=scale_x)
1660 : END IF
1661 : CASE (do_potential_long)
1662 2 : omega = x_data(1, 1)%potential_parameter%omega
1663 2 : ifun = 0
1664 2 : funct_found = .FALSE.
1665 : DO
1666 10 : ifun = ifun + 1
1667 10 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1668 10 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1669 10 : IF (xc_fun%section%name == "XWPBE") THEN
1670 0 : funct_found = .TRUE.
1671 : END IF
1672 : END DO
1673 2 : IF (.NOT. funct_found) THEN
1674 : CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1675 2 : l_val=.TRUE.)
1676 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1677 2 : r_val=-hfx_fraction)
1678 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1679 2 : r_val=hfx_fraction)
1680 : CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1681 2 : r_val=omega)
1682 : ELSE
1683 : CALL section_vals_val_get(xc_fun_section, "XWPBE%SCALE_X", &
1684 0 : r_val=scale_x)
1685 0 : scale_x = scale_x - hfx_fraction
1686 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1687 0 : r_val=scale_x)
1688 : CALL section_vals_val_get(xc_fun_section, "XWPBE%SCALE_X0", &
1689 0 : r_val=scale_x)
1690 0 : scale_x = scale_x + hfx_fraction
1691 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1692 0 : r_val=scale_x)
1693 :
1694 : CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1695 0 : r_val=omega)
1696 : END IF
1697 : CASE (do_potential_truncated)
1698 42 : cutoff_radius = x_data(1, 1)%potential_parameter%cutoff_radius
1699 42 : ifun = 0
1700 42 : funct_found = .FALSE.
1701 : DO
1702 62 : ifun = ifun + 1
1703 62 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1704 62 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1705 62 : IF (xc_fun%section%name == "PBE_HOLE_T_C_LR") THEN
1706 0 : funct_found = .TRUE.
1707 : END IF
1708 : END DO
1709 42 : IF (.NOT. funct_found) THEN
1710 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%_SECTION_PARAMETERS_", &
1711 42 : l_val=.TRUE.)
1712 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1713 42 : r_val=-hfx_fraction)
1714 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
1715 42 : r_val=cutoff_radius)
1716 : ELSE
1717 : CALL section_vals_val_get(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1718 0 : r_val=scale_x)
1719 0 : scale_x = scale_x - hfx_fraction
1720 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1721 0 : r_val=scale_x)
1722 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
1723 0 : r_val=cutoff_radius)
1724 : END IF
1725 42 : ifun = 0
1726 42 : funct_found = .FALSE.
1727 : DO
1728 104 : ifun = ifun + 1
1729 104 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1730 104 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1731 104 : IF (xc_fun%section%name == "XWPBE") THEN
1732 0 : funct_found = .TRUE.
1733 : END IF
1734 : END DO
1735 42 : IF (.NOT. funct_found) THEN
1736 : CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1737 42 : l_val=.TRUE.)
1738 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1739 42 : r_val=hfx_fraction)
1740 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1741 42 : r_val=0.0_dp)
1742 :
1743 : ELSE
1744 : CALL section_vals_val_get(xc_fun_section, "XWPBE%SCALE_X0", &
1745 0 : r_val=scale_x)
1746 0 : scale_x = scale_x + hfx_fraction
1747 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1748 0 : r_val=scale_x)
1749 : END IF
1750 : CASE (do_potential_mix_cl_trunc)
1751 2 : cutoff_radius = x_data(1, 1)%potential_parameter%cutoff_radius
1752 2 : omega = x_data(1, 1)%potential_parameter%omega
1753 2 : scale_coulomb = x_data(1, 1)%potential_parameter%scale_coulomb
1754 2 : scale_longrange = x_data(1, 1)%potential_parameter%scale_longrange
1755 2 : ifun = 0
1756 2 : funct_found = .FALSE.
1757 : DO
1758 6 : ifun = ifun + 1
1759 6 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1760 6 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1761 6 : IF (xc_fun%section%name == "PBE_HOLE_T_C_LR") THEN
1762 0 : funct_found = .TRUE.
1763 : END IF
1764 : END DO
1765 2 : IF (.NOT. funct_found) THEN
1766 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%_SECTION_PARAMETERS_", &
1767 2 : l_val=.TRUE.)
1768 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1769 2 : r_val=-hfx_fraction*(scale_coulomb + scale_longrange))
1770 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
1771 2 : r_val=cutoff_radius)
1772 :
1773 : ELSE
1774 : CALL section_vals_val_get(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1775 0 : r_val=scale_x)
1776 0 : scale_x = scale_x - hfx_fraction*(scale_coulomb + scale_longrange)
1777 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1778 0 : r_val=scale_x)
1779 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
1780 0 : r_val=cutoff_radius)
1781 : END IF
1782 2 : ifun = 0
1783 2 : funct_found = .FALSE.
1784 : DO
1785 8 : ifun = ifun + 1
1786 8 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1787 8 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1788 8 : IF (xc_fun%section%name == "XWPBE") THEN
1789 2 : funct_found = .TRUE.
1790 : END IF
1791 : END DO
1792 2 : IF (.NOT. funct_found) THEN
1793 : CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1794 0 : l_val=.TRUE.)
1795 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1796 0 : r_val=hfx_fraction*(scale_coulomb + scale_longrange))
1797 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1798 0 : r_val=-hfx_fraction*scale_longrange)
1799 : CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1800 0 : r_val=omega)
1801 :
1802 : ELSE
1803 : CALL section_vals_val_get(xc_fun_section, "XWPBE%SCALE_X0", &
1804 2 : r_val=scale_x)
1805 2 : scale_x = scale_x + hfx_fraction*(scale_coulomb + scale_longrange)
1806 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1807 2 : r_val=scale_x)
1808 : CALL section_vals_val_get(xc_fun_section, "XWPBE%SCALE_X", &
1809 2 : r_val=scale_x)
1810 2 : scale_x = scale_x - hfx_fraction*scale_longrange
1811 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1812 2 : r_val=scale_x)
1813 :
1814 : CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1815 2 : r_val=omega)
1816 : END IF
1817 : CASE (do_potential_mix_cl)
1818 2 : omega = x_data(1, 1)%potential_parameter%omega
1819 2 : scale_coulomb = x_data(1, 1)%potential_parameter%scale_coulomb
1820 2 : scale_longrange = x_data(1, 1)%potential_parameter%scale_longrange
1821 2 : ifun = 0
1822 2 : funct_found = .FALSE.
1823 : DO
1824 6 : ifun = ifun + 1
1825 6 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1826 6 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1827 6 : IF (xc_fun%section%name == "XWPBE") THEN
1828 2 : funct_found = .TRUE.
1829 : END IF
1830 : END DO
1831 238 : IF (.NOT. funct_found) THEN
1832 : CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1833 0 : l_val=.TRUE.)
1834 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1835 0 : r_val=hfx_fraction*(scale_coulomb + scale_longrange))
1836 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1837 0 : r_val=-hfx_fraction*scale_longrange)
1838 : CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1839 0 : r_val=omega)
1840 :
1841 : ELSE
1842 : CALL section_vals_val_get(xc_fun_section, "XWPBE%SCALE_X0", &
1843 2 : r_val=scale_x)
1844 2 : scale_x = scale_x + hfx_fraction*(scale_coulomb + scale_longrange)
1845 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1846 2 : r_val=scale_x)
1847 :
1848 : CALL section_vals_val_get(xc_fun_section, "XWPBE%SCALE_X", &
1849 2 : r_val=scale_x)
1850 2 : scale_x = scale_x - hfx_fraction*scale_longrange
1851 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1852 2 : r_val=scale_x)
1853 :
1854 : CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1855 2 : r_val=omega)
1856 : END IF
1857 : END SELECT
1858 : ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_default_libxc) THEN
1859 : ! default PBE Functional
1860 : !! ** Add functionals evaluated with auxiliary basis
1861 : #if defined (__LIBXC)
1862 2 : SELECT CASE (hfx_potential_type)
1863 : CASE (do_potential_coulomb)
1864 : CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
1865 2 : l_val=.TRUE.)
1866 : CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
1867 2 : r_val=-hfx_fraction)
1868 : CASE (do_potential_short)
1869 2 : omega = x_data(1, 1)%potential_parameter%omega
1870 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
1871 2 : l_val=.TRUE.)
1872 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
1873 2 : r_val=-hfx_fraction)
1874 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
1875 2 : r_val=omega)
1876 : CASE (do_potential_truncated)
1877 0 : cutoff_radius = x_data(1, 1)%potential_parameter%cutoff_radius
1878 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%_SECTION_PARAMETERS_", &
1879 0 : l_val=.TRUE.)
1880 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1881 0 : r_val=hfx_fraction)
1882 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
1883 0 : r_val=cutoff_radius)
1884 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
1885 0 : l_val=.TRUE.)
1886 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
1887 0 : r_val=-hfx_fraction)
1888 : CASE (do_potential_long)
1889 2 : omega = x_data(1, 1)%potential_parameter%omega
1890 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
1891 2 : l_val=.TRUE.)
1892 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
1893 2 : r_val=hfx_fraction)
1894 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
1895 2 : r_val=omega)
1896 : CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
1897 2 : l_val=.TRUE.)
1898 : CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
1899 2 : r_val=-hfx_fraction)
1900 : CASE (do_potential_mix_cl)
1901 2 : omega = x_data(1, 1)%potential_parameter%omega
1902 2 : scale_coulomb = x_data(1, 1)%potential_parameter%scale_coulomb
1903 2 : scale_longrange = x_data(1, 1)%potential_parameter%scale_longrange
1904 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
1905 2 : l_val=.TRUE.)
1906 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
1907 2 : r_val=hfx_fraction*scale_longrange)
1908 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
1909 2 : r_val=omega)
1910 : CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
1911 2 : l_val=.TRUE.)
1912 : CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
1913 2 : r_val=-hfx_fraction*(scale_longrange + scale_coulomb))
1914 : CASE (do_potential_mix_cl_trunc)
1915 2 : omega = x_data(1, 1)%potential_parameter%omega
1916 2 : cutoff_radius = x_data(1, 1)%potential_parameter%cutoff_radius
1917 2 : scale_coulomb = x_data(1, 1)%potential_parameter%scale_coulomb
1918 2 : scale_longrange = x_data(1, 1)%potential_parameter%scale_longrange
1919 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%_SECTION_PARAMETERS_", &
1920 2 : l_val=.TRUE.)
1921 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1922 2 : r_val=hfx_fraction*(scale_longrange + scale_coulomb))
1923 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
1924 2 : r_val=cutoff_radius)
1925 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
1926 2 : l_val=.TRUE.)
1927 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
1928 2 : r_val=hfx_fraction*scale_longrange)
1929 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
1930 2 : r_val=omega)
1931 : CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
1932 2 : l_val=.TRUE.)
1933 : CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
1934 2 : r_val=-hfx_fraction*(scale_longrange + scale_coulomb))
1935 : CASE DEFAULT
1936 10 : CPABORT("Unknown potential operator!")
1937 : END SELECT
1938 :
1939 : !** Now modify the functionals for the primary basis
1940 10 : xc_fun_section => section_vals_get_subs_vals(admm_env%xc_section_primary, "XC_FUNCTIONAL")
1941 : !* Overwrite possible shortcut
1942 : CALL section_vals_val_set(xc_fun_section, "_SECTION_PARAMETERS_", &
1943 10 : i_val=xc_funct_no_shortcut)
1944 :
1945 2 : SELECT CASE (hfx_potential_type)
1946 : CASE (do_potential_coulomb)
1947 2 : ifun = 0
1948 2 : funct_found = .FALSE.
1949 : DO
1950 4 : ifun = ifun + 1
1951 4 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1952 4 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1953 4 : IF (xc_fun%section%name == "GGA_X_PBE") THEN
1954 0 : funct_found = .TRUE.
1955 : END IF
1956 : END DO
1957 2 : IF (.NOT. funct_found) THEN
1958 : CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
1959 2 : l_val=.TRUE.)
1960 : CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
1961 2 : r_val=hfx_fraction)
1962 : ELSE
1963 : CALL section_vals_val_get(xc_fun_section, "GGA_X_PBE%SCALE", &
1964 0 : r_val=scale_x)
1965 0 : scale_x = scale_x + hfx_fraction
1966 : CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
1967 0 : r_val=scale_x)
1968 : END IF
1969 : CASE (do_potential_short)
1970 2 : omega = x_data(1, 1)%potential_parameter%omega
1971 2 : ifun = 0
1972 2 : funct_found = .FALSE.
1973 : DO
1974 4 : ifun = ifun + 1
1975 4 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1976 4 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1977 4 : IF (xc_fun%section%name == "GGA_X_WPBEH") THEN
1978 0 : funct_found = .TRUE.
1979 : END IF
1980 : END DO
1981 2 : IF (.NOT. funct_found) THEN
1982 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
1983 2 : l_val=.TRUE.)
1984 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
1985 2 : r_val=hfx_fraction)
1986 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
1987 2 : r_val=omega)
1988 : ELSE
1989 : CALL section_vals_val_get(xc_fun_section, "GGA_X_WPBEH%SCALE", &
1990 0 : r_val=scale_x)
1991 0 : scale_x = scale_x + hfx_fraction
1992 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
1993 0 : r_val=scale_x)
1994 : END IF
1995 : CASE (do_potential_long)
1996 2 : omega = x_data(1, 1)%potential_parameter%omega
1997 2 : ifun = 0
1998 2 : funct_found = .FALSE.
1999 : DO
2000 4 : ifun = ifun + 1
2001 4 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2002 4 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2003 4 : IF (xc_fun%section%name == "GGA_X_WPBEH") THEN
2004 0 : funct_found = .TRUE.
2005 : END IF
2006 : END DO
2007 2 : IF (.NOT. funct_found) THEN
2008 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
2009 2 : l_val=.TRUE.)
2010 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2011 2 : r_val=-hfx_fraction)
2012 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
2013 2 : r_val=omega)
2014 : ELSE
2015 : CALL section_vals_val_get(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2016 0 : r_val=scale_x)
2017 0 : scale_x = scale_x - hfx_fraction
2018 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2019 0 : r_val=scale_x)
2020 :
2021 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
2022 0 : r_val=omega)
2023 : END IF
2024 2 : ifun = 0
2025 2 : funct_found = .FALSE.
2026 : DO
2027 6 : ifun = ifun + 1
2028 6 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2029 6 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2030 6 : IF (xc_fun%section%name == "GGA_X_PBE") THEN
2031 0 : funct_found = .TRUE.
2032 : END IF
2033 : END DO
2034 2 : IF (.NOT. funct_found) THEN
2035 : CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
2036 2 : l_val=.TRUE.)
2037 : CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
2038 2 : r_val=hfx_fraction)
2039 : ELSE
2040 : CALL section_vals_val_get(xc_fun_section, "GGA_X_PBE%SCALE", &
2041 0 : r_val=scale_x)
2042 0 : scale_x = scale_x + hfx_fraction
2043 : CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
2044 0 : r_val=scale_x)
2045 : END IF
2046 : CASE (do_potential_truncated)
2047 0 : cutoff_radius = x_data(1, 1)%potential_parameter%cutoff_radius
2048 0 : ifun = 0
2049 0 : funct_found = .FALSE.
2050 : DO
2051 0 : ifun = ifun + 1
2052 0 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2053 0 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2054 0 : IF (xc_fun%section%name == "PBE_HOLE_T_C_LR") THEN
2055 0 : funct_found = .TRUE.
2056 : END IF
2057 : END DO
2058 0 : IF (.NOT. funct_found) THEN
2059 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%_SECTION_PARAMETERS_", &
2060 0 : l_val=.TRUE.)
2061 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
2062 0 : r_val=-hfx_fraction)
2063 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
2064 0 : r_val=cutoff_radius)
2065 :
2066 : ELSE
2067 : CALL section_vals_val_get(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
2068 0 : r_val=scale_x)
2069 0 : scale_x = scale_x - hfx_fraction
2070 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
2071 0 : r_val=scale_x)
2072 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
2073 0 : r_val=cutoff_radius)
2074 : END IF
2075 0 : ifun = 0
2076 0 : funct_found = .FALSE.
2077 : DO
2078 0 : ifun = ifun + 1
2079 0 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2080 0 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2081 0 : IF (xc_fun%section%name == "GGA_X_PBE") THEN
2082 0 : funct_found = .TRUE.
2083 : END IF
2084 : END DO
2085 0 : IF (.NOT. funct_found) THEN
2086 : CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
2087 0 : l_val=.TRUE.)
2088 : CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
2089 0 : r_val=hfx_fraction)
2090 :
2091 : ELSE
2092 : CALL section_vals_val_get(xc_fun_section, "GGA_X_PBE%SCALE", &
2093 0 : r_val=scale_x)
2094 0 : scale_x = scale_x + hfx_fraction
2095 : CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
2096 0 : r_val=scale_x)
2097 : END IF
2098 : CASE (do_potential_mix_cl_trunc)
2099 2 : cutoff_radius = x_data(1, 1)%potential_parameter%cutoff_radius
2100 2 : omega = x_data(1, 1)%potential_parameter%omega
2101 2 : scale_coulomb = x_data(1, 1)%potential_parameter%scale_coulomb
2102 2 : scale_longrange = x_data(1, 1)%potential_parameter%scale_longrange
2103 2 : ifun = 0
2104 2 : funct_found = .FALSE.
2105 : DO
2106 4 : ifun = ifun + 1
2107 4 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2108 4 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2109 4 : IF (xc_fun%section%name == "PBE_HOLE_T_C_LR") THEN
2110 0 : funct_found = .TRUE.
2111 : END IF
2112 : END DO
2113 2 : IF (.NOT. funct_found) THEN
2114 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%_SECTION_PARAMETERS_", &
2115 2 : l_val=.TRUE.)
2116 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
2117 2 : r_val=-hfx_fraction*(scale_coulomb + scale_longrange))
2118 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
2119 2 : r_val=cutoff_radius)
2120 :
2121 : ELSE
2122 : CALL section_vals_val_get(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
2123 0 : r_val=scale_x)
2124 0 : scale_x = scale_x - hfx_fraction*(scale_coulomb + scale_longrange)
2125 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
2126 0 : r_val=scale_x)
2127 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
2128 0 : r_val=cutoff_radius)
2129 : END IF
2130 2 : ifun = 0
2131 2 : funct_found = .FALSE.
2132 : DO
2133 6 : ifun = ifun + 1
2134 6 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2135 6 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2136 6 : IF (xc_fun%section%name == "GGA_X_WPBEH") THEN
2137 0 : funct_found = .TRUE.
2138 : END IF
2139 : END DO
2140 2 : IF (.NOT. funct_found) THEN
2141 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
2142 2 : l_val=.TRUE.)
2143 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2144 2 : r_val=-hfx_fraction*scale_longrange)
2145 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
2146 2 : r_val=omega)
2147 :
2148 : ELSE
2149 : CALL section_vals_val_get(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2150 0 : r_val=scale_x)
2151 0 : scale_x = scale_x - hfx_fraction*scale_longrange
2152 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2153 0 : r_val=scale_x)
2154 :
2155 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
2156 0 : r_val=omega)
2157 : END IF
2158 2 : ifun = 0
2159 2 : funct_found = .FALSE.
2160 : DO
2161 8 : ifun = ifun + 1
2162 8 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2163 8 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2164 8 : IF (xc_fun%section%name == "GGA_X_PBE") THEN
2165 0 : funct_found = .TRUE.
2166 : END IF
2167 : END DO
2168 2 : IF (.NOT. funct_found) THEN
2169 : CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
2170 2 : l_val=.TRUE.)
2171 : CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
2172 2 : r_val=hfx_fraction*(scale_coulomb + scale_longrange))
2173 : ELSE
2174 : CALL section_vals_val_get(xc_fun_section, "GGA_X_PBE%SCALE", &
2175 0 : r_val=scale_x)
2176 0 : scale_x = scale_x + hfx_fraction*(scale_coulomb + scale_longrange)
2177 : CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
2178 0 : r_val=scale_x)
2179 : END IF
2180 : CASE (do_potential_mix_cl)
2181 2 : omega = x_data(1, 1)%potential_parameter%omega
2182 2 : scale_coulomb = x_data(1, 1)%potential_parameter%scale_coulomb
2183 2 : scale_longrange = x_data(1, 1)%potential_parameter%scale_longrange
2184 2 : ifun = 0
2185 2 : funct_found = .FALSE.
2186 : DO
2187 4 : ifun = ifun + 1
2188 4 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2189 4 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2190 4 : IF (xc_fun%section%name == "GGA_X_WPBEH") THEN
2191 0 : funct_found = .TRUE.
2192 : END IF
2193 : END DO
2194 2 : IF (.NOT. funct_found) THEN
2195 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
2196 2 : l_val=.TRUE.)
2197 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2198 2 : r_val=-hfx_fraction*scale_longrange)
2199 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
2200 2 : r_val=omega)
2201 :
2202 : ELSE
2203 : CALL section_vals_val_get(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2204 0 : r_val=scale_x)
2205 0 : scale_x = scale_x - hfx_fraction*scale_longrange
2206 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2207 0 : r_val=scale_x)
2208 :
2209 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
2210 0 : r_val=omega)
2211 : END IF
2212 2 : ifun = 0
2213 2 : funct_found = .FALSE.
2214 : DO
2215 6 : ifun = ifun + 1
2216 6 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2217 6 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2218 6 : IF (xc_fun%section%name == "GGA_X_PBE") THEN
2219 0 : funct_found = .TRUE.
2220 : END IF
2221 : END DO
2222 12 : IF (.NOT. funct_found) THEN
2223 : CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
2224 2 : l_val=.TRUE.)
2225 : CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
2226 2 : r_val=hfx_fraction*(scale_coulomb + scale_longrange))
2227 : ELSE
2228 : CALL section_vals_val_get(xc_fun_section, "GGA_X_PBE%SCALE", &
2229 0 : r_val=scale_x)
2230 0 : scale_x = scale_x + hfx_fraction*(scale_coulomb + scale_longrange)
2231 : CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
2232 0 : r_val=scale_x)
2233 : END IF
2234 : END SELECT
2235 : #else
2236 : CALL cp_abort(__LOCATION__, "In order use a LibXC-based ADMM "// &
2237 : "exchange correction functionals, you have to compile and link against LibXC!")
2238 : #endif
2239 :
2240 : ! PBEX (always bare form), OPTX and Becke88 functional
2241 : ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_pbex .OR. &
2242 : admm_env%aux_exch_func == do_admm_aux_exch_func_opt .OR. &
2243 : admm_env%aux_exch_func == do_admm_aux_exch_func_bee) THEN
2244 118 : IF (admm_env%aux_exch_func == do_admm_aux_exch_func_pbex) THEN
2245 88 : name_x_func = 'PBE'
2246 30 : ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_opt) THEN
2247 14 : name_x_func = 'OPTX'
2248 16 : ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_bee) THEN
2249 16 : name_x_func = 'BECKE88'
2250 : END IF
2251 : !primary basis
2252 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%_SECTION_PARAMETERS_", &
2253 118 : l_val=.TRUE.)
2254 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%SCALE_X", &
2255 118 : r_val=-hfx_fraction)
2256 :
2257 118 : IF (admm_env%aux_exch_func == do_admm_aux_exch_func_pbex) THEN
2258 88 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%SCALE_C", r_val=0.0_dp)
2259 : END IF
2260 :
2261 118 : IF (admm_env%aux_exch_func == do_admm_aux_exch_func_opt) THEN
2262 14 : IF (admm_env%aux_exch_func_param) THEN
2263 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%A1", &
2264 0 : r_val=admm_env%aux_x_param(1))
2265 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%A2", &
2266 0 : r_val=admm_env%aux_x_param(2))
2267 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%GAMMA", &
2268 0 : r_val=admm_env%aux_x_param(3))
2269 : END IF
2270 : END IF
2271 :
2272 : !** Now modify the functionals for the primary basis
2273 118 : xc_fun_section => section_vals_get_subs_vals(admm_env%xc_section_primary, "XC_FUNCTIONAL")
2274 : !* Overwrite possible L")
2275 : !* Overwrite possible shortcut
2276 : CALL section_vals_val_set(xc_fun_section, "_SECTION_PARAMETERS_", &
2277 118 : i_val=xc_funct_no_shortcut)
2278 :
2279 118 : ifun = 0
2280 118 : funct_found = .FALSE.
2281 : DO
2282 208 : ifun = ifun + 1
2283 208 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2284 208 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2285 208 : IF (xc_fun%section%name == TRIM(name_x_func)) THEN
2286 44 : funct_found = .TRUE.
2287 : END IF
2288 : END DO
2289 118 : IF (.NOT. funct_found) THEN
2290 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%_SECTION_PARAMETERS_", &
2291 74 : l_val=.TRUE.)
2292 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%SCALE_X", &
2293 74 : r_val=hfx_fraction)
2294 74 : IF (admm_env%aux_exch_func == do_admm_aux_exch_func_pbex) THEN
2295 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%SCALE_C", &
2296 46 : r_val=0.0_dp)
2297 28 : ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_opt) THEN
2298 14 : IF (admm_env%aux_exch_func_param) THEN
2299 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%A1", &
2300 0 : r_val=admm_env%aux_x_param(1))
2301 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%A2", &
2302 0 : r_val=admm_env%aux_x_param(2))
2303 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%GAMMA", &
2304 0 : r_val=admm_env%aux_x_param(3))
2305 : END IF
2306 : END IF
2307 :
2308 : ELSE
2309 : CALL section_vals_val_get(xc_fun_section, TRIM(name_x_func)//"%SCALE_X", &
2310 44 : r_val=scale_x)
2311 44 : scale_x = scale_x + hfx_fraction
2312 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%SCALE_X", &
2313 44 : r_val=scale_x)
2314 44 : IF (admm_env%aux_exch_func == do_admm_aux_exch_func_opt) THEN
2315 0 : CPASSERT(.NOT. admm_env%aux_exch_func_param)
2316 : END IF
2317 : END IF
2318 :
2319 : ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_pbex_libxc .OR. &
2320 : admm_env%aux_exch_func == do_admm_aux_exch_func_opt_libxc .OR. &
2321 : admm_env%aux_exch_func == do_admm_aux_exch_func_sx_libxc .OR. &
2322 : admm_env%aux_exch_func == do_admm_aux_exch_func_bee_libxc) THEN
2323 : #if defined(__LIBXC)
2324 12 : IF (admm_env%aux_exch_func == do_admm_aux_exch_func_pbex_libxc) THEN
2325 2 : name_x_func = 'GGA_X_PBE'
2326 10 : ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_opt_libxc) THEN
2327 2 : name_x_func = 'GGA_X_OPTX'
2328 8 : ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_bee_libxc) THEN
2329 2 : name_x_func = 'GGA_X_B88'
2330 6 : ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_sx_libxc) THEN
2331 6 : name_x_func = 'LDA_X'
2332 : END IF
2333 : !primary basis
2334 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%_SECTION_PARAMETERS_", &
2335 12 : l_val=.TRUE.)
2336 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%SCALE", &
2337 12 : r_val=-hfx_fraction)
2338 :
2339 12 : IF (admm_env%aux_exch_func == do_admm_aux_exch_func_opt_libxc) THEN
2340 2 : IF (admm_env%aux_exch_func_param) THEN
2341 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%_A", &
2342 0 : r_val=admm_env%aux_x_param(1))
2343 : ! LibXC rescales the second parameter of the OPTX functional (see documentation there)
2344 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%_B", &
2345 0 : r_val=admm_env%aux_x_param(2)/x_factor_c)
2346 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%_GAMMA", &
2347 0 : r_val=admm_env%aux_x_param(3))
2348 : END IF
2349 : END IF
2350 :
2351 : !** Now modify the functionals for the primary basis
2352 12 : xc_fun_section => section_vals_get_subs_vals(admm_env%xc_section_primary, "XC_FUNCTIONAL")
2353 : !* Overwrite possible L")
2354 : !* Overwrite possible shortcut
2355 : CALL section_vals_val_set(xc_fun_section, "_SECTION_PARAMETERS_", &
2356 12 : i_val=xc_funct_no_shortcut)
2357 :
2358 12 : ifun = 0
2359 12 : funct_found = .FALSE.
2360 : DO
2361 24 : ifun = ifun + 1
2362 24 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2363 24 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2364 24 : IF (xc_fun%section%name == TRIM(name_x_func)) THEN
2365 0 : funct_found = .TRUE.
2366 : END IF
2367 : END DO
2368 12 : IF (.NOT. funct_found) THEN
2369 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%_SECTION_PARAMETERS_", &
2370 12 : l_val=.TRUE.)
2371 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%SCALE", &
2372 12 : r_val=hfx_fraction)
2373 12 : IF (admm_env%aux_exch_func == do_admm_aux_exch_func_opt_libxc) THEN
2374 2 : IF (admm_env%aux_exch_func_param) THEN
2375 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%_A", &
2376 0 : r_val=admm_env%aux_x_param(1))
2377 : ! LibXC rescales the second parameter of the OPTX functional (see documentation there)
2378 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%_B", &
2379 0 : r_val=admm_env%aux_x_param(2)/x_factor_c)
2380 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%_GAMMA", &
2381 0 : r_val=admm_env%aux_x_param(3))
2382 : END IF
2383 : END IF
2384 :
2385 : ELSE
2386 : CALL section_vals_val_get(xc_fun_section, TRIM(name_x_func)//"%SCALE", &
2387 0 : r_val=scale_x)
2388 0 : scale_x = scale_x + hfx_fraction
2389 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%SCALE", &
2390 0 : r_val=scale_x)
2391 0 : IF (admm_env%aux_exch_func == do_admm_aux_exch_func_opt_libxc) THEN
2392 0 : CPASSERT(.NOT. admm_env%aux_exch_func_param)
2393 : END IF
2394 : END IF
2395 : #else
2396 : CALL cp_abort(__LOCATION__, "In order use a LibXC-based ADMM "// &
2397 : "exchange correction functionals, you have to compile and link against LibXC!")
2398 : #endif
2399 :
2400 : ELSE
2401 0 : CPABORT("Unknown exchange correction functional!")
2402 : END IF
2403 :
2404 : IF (debug_functional) THEN
2405 : iounit = cp_logger_get_default_io_unit(logger)
2406 : IF (iounit > 0) THEN
2407 : WRITE (iounit, "(A)") " ADMM Primary Basis Set Functional"
2408 : END IF
2409 : xc_fun_section => section_vals_get_subs_vals(admm_env%xc_section_primary, "XC_FUNCTIONAL")
2410 : ifun = 0
2411 : funct_found = .FALSE.
2412 : DO
2413 : ifun = ifun + 1
2414 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2415 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2416 :
2417 : scale_x = -1000.0_dp
2418 : IF (xc_fun%section%name /= "LYP" .AND. xc_fun%section%name /= "VWN") THEN
2419 : CALL section_vals_val_get(xc_fun, "SCALE_X", r_val=scale_x)
2420 : END IF
2421 : IF (xc_fun%section%name == "XWPBE") THEN
2422 : CALL section_vals_val_get(xc_fun, "SCALE_X0", r_val=hfx_fraction)
2423 : IF (iounit > 0) THEN
2424 : WRITE (iounit, "(T5,A,T25,2F10.3)") TRIM(xc_fun%section%name), scale_x, hfx_fraction
2425 : END IF
2426 : ELSE
2427 : IF (iounit > 0) THEN
2428 : WRITE (iounit, "(T5,A,T25,F10.3)") TRIM(xc_fun%section%name), scale_x
2429 : END IF
2430 : END IF
2431 : END DO
2432 :
2433 : IF (iounit > 0) THEN
2434 : WRITE (iounit, "(A)") " Auxiliary Basis Set Functional"
2435 : END IF
2436 : xc_fun_section => section_vals_get_subs_vals(admm_env%xc_section_aux, "XC_FUNCTIONAL")
2437 : ifun = 0
2438 : funct_found = .FALSE.
2439 : DO
2440 : ifun = ifun + 1
2441 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2442 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2443 : scale_x = -1000.0_dp
2444 : IF (xc_fun%section%name /= "LYP" .AND. xc_fun%section%name /= "VWN") THEN
2445 : CALL section_vals_val_get(xc_fun, "SCALE_X", r_val=scale_x)
2446 : END IF
2447 : IF (xc_fun%section%name == "XWPBE") THEN
2448 : CALL section_vals_val_get(xc_fun, "SCALE_X0", r_val=hfx_fraction)
2449 : IF (iounit > 0) THEN
2450 : WRITE (iounit, "(T5,A,T25,2F10.3)") TRIM(xc_fun%section%name), scale_x, hfx_fraction
2451 : END IF
2452 : ELSE
2453 : IF (iounit > 0) THEN
2454 : WRITE (iounit, "(T5,A,T25,F10.3)") TRIM(xc_fun%section%name), scale_x
2455 : END IF
2456 : END IF
2457 : END DO
2458 : END IF
2459 :
2460 466 : END SUBROUTINE create_admm_xc_section
2461 :
2462 : ! **************************************************************************************************
2463 : !> \brief Add the hfx contributions to the Hamiltonian
2464 : !>
2465 : !> \param matrix_ks Kohn-Sham matrix (updated on exit)
2466 : !> \param rho_ao electron density expressed in terms of atomic orbitals
2467 : !> \param qs_env Quickstep environment
2468 : !> \param update_energy whether to update energy (default: yes)
2469 : !> \param recalc_integrals whether to recalculate integrals (default: value of HF%TREAT_LSD_IN_CORE)
2470 : !> \param external_hfx_sections ...
2471 : !> \param external_x_data ...
2472 : !> \note
2473 : !> Simplified version of subroutine hfx_ks_matrix()
2474 : ! **************************************************************************************************
2475 7422 : SUBROUTINE tddft_hfx_matrix(matrix_ks, rho_ao, qs_env, update_energy, recalc_integrals, &
2476 7422 : external_hfx_sections, external_x_data)
2477 : TYPE(dbcsr_p_type), DIMENSION(:), INTENT(INOUT), &
2478 : TARGET :: matrix_ks, rho_ao
2479 : TYPE(qs_environment_type), POINTER :: qs_env
2480 : LOGICAL, INTENT(IN), OPTIONAL :: update_energy, recalc_integrals
2481 : TYPE(section_vals_type), OPTIONAL, POINTER :: external_hfx_sections
2482 : TYPE(hfx_type), DIMENSION(:, :), OPTIONAL, TARGET :: external_x_data
2483 :
2484 : CHARACTER(LEN=*), PARAMETER :: routineN = 'tddft_hfx_matrix'
2485 :
2486 : INTEGER :: handle, irep, ispin, mspin, n_rep_hf, &
2487 : nspins
2488 : LOGICAL :: distribute_fock_matrix, &
2489 : hfx_treat_lsd_in_core, &
2490 : my_update_energy, s_mstruct_changed
2491 : REAL(KIND=dp) :: eh1, ehfx
2492 7422 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks_kp, rho_ao_kp
2493 : TYPE(dft_control_type), POINTER :: dft_control
2494 7422 : TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data
2495 : TYPE(mp_para_env_type), POINTER :: para_env
2496 : TYPE(qs_energy_type), POINTER :: energy
2497 : TYPE(section_vals_type), POINTER :: hfx_sections, input
2498 :
2499 7422 : CALL timeset(routineN, handle)
2500 :
2501 7422 : NULLIFY (dft_control, hfx_sections, input, para_env, matrix_ks_kp, rho_ao_kp)
2502 :
2503 : CALL get_qs_env(qs_env=qs_env, &
2504 : dft_control=dft_control, &
2505 : energy=energy, &
2506 : input=input, &
2507 : para_env=para_env, &
2508 : s_mstruct_changed=s_mstruct_changed, &
2509 7422 : x_data=x_data)
2510 :
2511 : ! This should probably be the HF section from the TDDFPT XC section!
2512 7422 : hfx_sections => section_vals_get_subs_vals(input, "DFT%XC%HF")
2513 :
2514 7422 : IF (PRESENT(external_hfx_sections)) hfx_sections => external_hfx_sections
2515 7422 : IF (PRESENT(external_x_data)) x_data => external_x_data
2516 :
2517 7422 : my_update_energy = .TRUE.
2518 7422 : IF (PRESENT(update_energy)) my_update_energy = update_energy
2519 :
2520 7422 : IF (PRESENT(recalc_integrals)) s_mstruct_changed = recalc_integrals
2521 :
2522 7422 : CPASSERT(dft_control%nimages == 1)
2523 7422 : nspins = dft_control%nspins
2524 :
2525 7422 : CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf)
2526 : CALL section_vals_val_get(hfx_sections, "TREAT_LSD_IN_CORE", l_val=hfx_treat_lsd_in_core, &
2527 7422 : i_rep_section=1)
2528 :
2529 7422 : CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf)
2530 7422 : distribute_fock_matrix = .TRUE.
2531 :
2532 7422 : mspin = 1
2533 7422 : IF (hfx_treat_lsd_in_core) mspin = nspins
2534 :
2535 7422 : matrix_ks_kp(1:nspins, 1:1) => matrix_ks(1:nspins)
2536 7422 : rho_ao_kp(1:nspins, 1:1) => rho_ao(1:nspins)
2537 :
2538 14704 : DO irep = 1, n_rep_hf
2539 : ! the real hfx calulation
2540 7282 : ehfx = 0.0_dp
2541 :
2542 14704 : IF (x_data(irep, 1)%do_hfx_ri) THEN
2543 : CALL hfx_ri_update_ks(qs_env, x_data(irep, 1)%ri_data, matrix_ks_kp, ehfx, &
2544 : rho_ao=rho_ao_kp, geometry_did_change=s_mstruct_changed, &
2545 356 : nspins=nspins, hf_fraction=x_data(irep, 1)%general_parameter%fraction)
2546 :
2547 : ELSE
2548 13852 : DO ispin = 1, mspin
2549 : CALL integrate_four_center(qs_env, x_data, matrix_ks_kp, eh1, rho_ao_kp, hfx_sections, para_env, &
2550 6926 : s_mstruct_changed, irep, distribute_fock_matrix, ispin=ispin)
2551 13852 : ehfx = ehfx + eh1
2552 : END DO
2553 : END IF
2554 : END DO
2555 7422 : IF (my_update_energy) energy%ex = ehfx
2556 :
2557 7422 : CALL timestop(handle)
2558 7422 : END SUBROUTINE tddft_hfx_matrix
2559 :
2560 : END MODULE hfx_admm_utils
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