Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief Utilities for hfx and admm methods
10 : !>
11 : !>
12 : !> \par History
13 : !> refactoring 03-2011 [MI]
14 : !> Made GAPW compatible 12.2019 (A. Bussy)
15 : !> \author MI
16 : ! **************************************************************************************************
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_api, ONLY: dbcsr_add,&
37 : dbcsr_copy,&
38 : dbcsr_create,&
39 : dbcsr_init_p,&
40 : dbcsr_p_type,&
41 : dbcsr_set,&
42 : dbcsr_type,&
43 : dbcsr_type_no_symmetry
44 : USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
45 : USE cp_dbcsr_operations, ONLY: cp_dbcsr_m_by_n_from_row_template,&
46 : dbcsr_allocate_matrix_set
47 : USE cp_fm_pool_types, ONLY: cp_fm_pool_p_type
48 : USE cp_fm_struct, ONLY: cp_fm_struct_create,&
49 : cp_fm_struct_release,&
50 : cp_fm_struct_type
51 : USE cp_fm_types, ONLY: cp_fm_create,&
52 : cp_fm_get_info,&
53 : cp_fm_type
54 : USE cp_log_handling, ONLY: cp_get_default_logger,&
55 : cp_logger_get_default_io_unit,&
56 : cp_logger_type,&
57 : cp_to_string
58 : USE distribution_1d_types, ONLY: distribution_1d_type
59 : USE distribution_2d_types, ONLY: distribution_2d_type
60 : USE external_potential_types, ONLY: copy_potential
61 : USE hfx_derivatives, ONLY: derivatives_four_center
62 : USE hfx_energy_potential, ONLY: integrate_four_center
63 : USE hfx_pw_methods, ONLY: pw_hfx
64 : USE hfx_ri, ONLY: hfx_ri_update_forces,&
65 : hfx_ri_update_ks
66 : USE hfx_ri_kp, ONLY: hfx_ri_update_forces_kp,&
67 : hfx_ri_update_ks_kp
68 : USE hfx_types, ONLY: hfx_type
69 : USE input_constants, ONLY: &
70 : do_admm_aux_exch_func_bee, do_admm_aux_exch_func_bee_libxc, do_admm_aux_exch_func_default, &
71 : do_admm_aux_exch_func_default_libxc, do_admm_aux_exch_func_none, &
72 : do_admm_aux_exch_func_opt, do_admm_aux_exch_func_opt_libxc, do_admm_aux_exch_func_pbex, &
73 : do_admm_aux_exch_func_pbex_libxc, do_admm_aux_exch_func_sx_libxc, &
74 : do_admm_basis_projection, do_admm_charge_constrained_projection, do_admm_purify_none, &
75 : do_potential_coulomb, do_potential_id, do_potential_long, do_potential_mix_cl, &
76 : do_potential_mix_cl_trunc, do_potential_short, do_potential_truncated, &
77 : xc_funct_no_shortcut, xc_none
78 : USE input_section_types, ONLY: section_vals_duplicate,&
79 : section_vals_get,&
80 : section_vals_get_subs_vals,&
81 : section_vals_get_subs_vals2,&
82 : section_vals_remove_values,&
83 : section_vals_type,&
84 : section_vals_val_get,&
85 : section_vals_val_set
86 : USE kinds, ONLY: dp
87 : USE kpoint_methods, ONLY: kpoint_initialize_mos
88 : USE kpoint_transitional, ONLY: kpoint_transitional_release,&
89 : set_2d_pointer
90 : USE kpoint_types, ONLY: get_kpoint_info,&
91 : kpoint_type
92 : USE libint_2c_3c, ONLY: cutoff_screen_factor
93 : USE mathlib, ONLY: erfc_cutoff
94 : USE message_passing, ONLY: mp_para_env_type
95 : USE molecule_types, ONLY: molecule_type
96 : USE particle_types, ONLY: particle_type
97 : USE paw_proj_set_types, ONLY: get_paw_proj_set,&
98 : paw_proj_set_type
99 : USE pw_env_types, ONLY: pw_env_get,&
100 : pw_env_type
101 : USE pw_poisson_types, ONLY: pw_poisson_type
102 : USE pw_pool_types, ONLY: pw_pool_type
103 : USE pw_types, ONLY: pw_r3d_rs_type
104 : USE qs_energy_types, ONLY: qs_energy_type
105 : USE qs_environment_types, ONLY: get_qs_env,&
106 : qs_environment_type,&
107 : set_qs_env
108 : USE qs_interactions, ONLY: init_interaction_radii
109 : USE qs_kind_types, ONLY: get_qs_kind,&
110 : get_qs_kind_set,&
111 : init_gapw_basis_set,&
112 : init_gapw_nlcc,&
113 : qs_kind_type
114 : USE qs_ks_types, ONLY: qs_ks_env_type
115 : USE qs_local_rho_types, ONLY: local_rho_set_create
116 : USE qs_matrix_pools, ONLY: mpools_get
117 : USE qs_mo_types, ONLY: allocate_mo_set,&
118 : get_mo_set,&
119 : init_mo_set,&
120 : mo_set_type
121 : USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type,&
122 : release_neighbor_list_sets
123 : USE qs_neighbor_lists, ONLY: atom2d_build,&
124 : atom2d_cleanup,&
125 : build_neighbor_lists,&
126 : local_atoms_type,&
127 : pair_radius_setup,&
128 : write_neighbor_lists
129 : USE qs_oce_methods, ONLY: build_oce_matrices
130 : USE qs_oce_types, ONLY: allocate_oce_set,&
131 : create_oce_set
132 : USE qs_overlap, ONLY: build_overlap_matrix
133 : USE qs_rho_atom_methods, ONLY: init_rho_atom
134 : USE qs_rho_methods, ONLY: qs_rho_rebuild
135 : USE qs_rho_types, ONLY: qs_rho_create,&
136 : qs_rho_get,&
137 : qs_rho_type
138 : USE rt_propagation_types, ONLY: rt_prop_type
139 : USE task_list_methods, ONLY: generate_qs_task_list
140 : USE task_list_types, ONLY: allocate_task_list,&
141 : deallocate_task_list
142 : USE virial_types, ONLY: virial_type
143 : USE xc_adiabatic_utils, ONLY: rescale_xc_potential
144 : #include "./base/base_uses.f90"
145 :
146 : IMPLICIT NONE
147 :
148 : PRIVATE
149 :
150 : ! *** Public subroutines ***
151 : PUBLIC :: hfx_ks_matrix, hfx_admm_init, aux_admm_init, create_admm_xc_section, &
152 : tddft_hfx_matrix, hfx_ks_matrix_kp
153 :
154 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'hfx_admm_utils'
155 :
156 : CONTAINS
157 :
158 : ! **************************************************************************************************
159 : !> \brief ...
160 : !> \param qs_env ...
161 : !> \param calculate_forces ...
162 : !> \param ext_xc_section ...
163 : ! **************************************************************************************************
164 23064 : SUBROUTINE hfx_admm_init(qs_env, calculate_forces, ext_xc_section)
165 :
166 : TYPE(qs_environment_type), POINTER :: qs_env
167 : LOGICAL, INTENT(IN), OPTIONAL :: calculate_forces
168 : TYPE(section_vals_type), OPTIONAL, POINTER :: ext_xc_section
169 :
170 : CHARACTER(LEN=*), PARAMETER :: routineN = 'hfx_admm_init'
171 :
172 : INTEGER :: handle, ispin, n_rep_hf, nao_aux_fit, &
173 : natoms, nelectron, nmo
174 : LOGICAL :: calc_forces, do_kpoints, &
175 : s_mstruct_changed, use_virial
176 : REAL(dp) :: maxocc
177 : TYPE(admm_type), POINTER :: admm_env
178 : TYPE(cp_blacs_env_type), POINTER :: blacs_env
179 : TYPE(cp_fm_struct_type), POINTER :: aux_fit_fm_struct
180 : TYPE(cp_fm_type), POINTER :: mo_coeff_aux_fit
181 11532 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s_aux_fit_kp
182 : TYPE(dbcsr_type), POINTER :: mo_coeff_b
183 : TYPE(dft_control_type), POINTER :: dft_control
184 11532 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos, mos_aux_fit
185 : TYPE(mp_para_env_type), POINTER :: para_env
186 11532 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
187 : TYPE(qs_ks_env_type), POINTER :: ks_env
188 : TYPE(section_vals_type), POINTER :: hfx_sections, input, xc_section
189 : TYPE(virial_type), POINTER :: virial
190 :
191 11532 : CALL timeset(routineN, handle)
192 :
193 11532 : NULLIFY (admm_env, hfx_sections, mos, mos_aux_fit, para_env, virial, &
194 11532 : mo_coeff_aux_fit, xc_section, ks_env, dft_control, input, &
195 11532 : qs_kind_set, mo_coeff_b, aux_fit_fm_struct, blacs_env)
196 :
197 : CALL get_qs_env(qs_env, &
198 : mos=mos, &
199 : admm_env=admm_env, &
200 : para_env=para_env, &
201 : blacs_env=blacs_env, &
202 : s_mstruct_changed=s_mstruct_changed, &
203 : ks_env=ks_env, &
204 : dft_control=dft_control, &
205 : input=input, &
206 : virial=virial, &
207 11532 : do_kpoints=do_kpoints)
208 :
209 11532 : calc_forces = .FALSE.
210 11532 : IF (PRESENT(calculate_forces)) calc_forces = .TRUE.
211 :
212 11532 : hfx_sections => section_vals_get_subs_vals(input, "DFT%XC%HF")
213 11532 : IF (PRESENT(ext_xc_section)) hfx_sections => section_vals_get_subs_vals(ext_xc_section, "HF")
214 :
215 11532 : CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf)
216 11532 : IF (n_rep_hf > 1) &
217 0 : CPABORT("ADMM can handle only one HF section.")
218 :
219 11532 : IF (.NOT. ASSOCIATED(admm_env)) THEN
220 : ! setup admm environment
221 464 : CALL get_qs_env(qs_env, input=input, natom=natoms, qs_kind_set=qs_kind_set)
222 464 : CALL get_qs_kind_set(qs_kind_set, nsgf=nao_aux_fit, basis_type="AUX_FIT")
223 464 : CALL admm_env_create(admm_env, dft_control%admm_control, mos, para_env, natoms, nao_aux_fit)
224 464 : CALL set_qs_env(qs_env, admm_env=admm_env)
225 464 : xc_section => section_vals_get_subs_vals(input, "DFT%XC")
226 464 : IF (PRESENT(ext_xc_section)) xc_section => ext_xc_section
227 : CALL create_admm_xc_section(x_data=qs_env%x_data, xc_section=xc_section, &
228 464 : admm_env=admm_env)
229 :
230 : ! Initialize the GAPW data types
231 464 : IF (dft_control%qs_control%gapw .OR. dft_control%qs_control%gapw_xc) &
232 100 : CALL init_admm_gapw(qs_env)
233 :
234 : ! ADMM neighbor lists and overlap matrices
235 464 : CALL admm_init_hamiltonians(admm_env, qs_env, "AUX_FIT")
236 :
237 : !The aux_fit task list and densities
238 464 : ALLOCATE (admm_env%rho_aux_fit)
239 464 : CALL qs_rho_create(admm_env%rho_aux_fit)
240 464 : ALLOCATE (admm_env%rho_aux_fit_buffer)
241 464 : CALL qs_rho_create(admm_env%rho_aux_fit_buffer)
242 464 : CALL admm_update_s_mstruct(admm_env, qs_env, "AUX_FIT")
243 464 : IF (admm_env%do_gapw) CALL update_admm_gapw(qs_env)
244 :
245 : !The ADMM KS matrices
246 464 : CALL admm_alloc_ks_matrices(admm_env, qs_env)
247 :
248 : !The aux_fit MOs and derivatives
249 1976 : ALLOCATE (mos_aux_fit(dft_control%nspins))
250 1048 : DO ispin = 1, dft_control%nspins
251 584 : CALL get_mo_set(mo_set=mos(ispin), nmo=nmo, nelectron=nelectron, maxocc=maxocc)
252 : CALL allocate_mo_set(mo_set=mos_aux_fit(ispin), &
253 : nao=nao_aux_fit, &
254 : nmo=nmo, &
255 : nelectron=nelectron, &
256 : n_el_f=REAL(nelectron, dp), &
257 : maxocc=maxocc, &
258 1048 : flexible_electron_count=dft_control%relax_multiplicity)
259 : END DO
260 464 : admm_env%mos_aux_fit => mos_aux_fit
261 :
262 1048 : DO ispin = 1, dft_control%nspins
263 584 : CALL get_mo_set(mo_set=mos(ispin), nmo=nmo)
264 : CALL cp_fm_struct_create(aux_fit_fm_struct, context=blacs_env, para_env=para_env, &
265 584 : nrow_global=nao_aux_fit, ncol_global=nmo)
266 584 : CALL get_mo_set(mos_aux_fit(ispin), mo_coeff=mo_coeff_aux_fit, mo_coeff_b=mo_coeff_b)
267 584 : IF (.NOT. ASSOCIATED(mo_coeff_aux_fit)) THEN
268 : CALL init_mo_set(mos_aux_fit(ispin), fm_struct=aux_fit_fm_struct, &
269 584 : name="qs_env%mo_aux_fit"//TRIM(ADJUSTL(cp_to_string(ispin))))
270 : END IF
271 584 : CALL cp_fm_struct_release(aux_fit_fm_struct)
272 :
273 1632 : IF (.NOT. ASSOCIATED(mo_coeff_b)) THEN
274 584 : CALL cp_fm_get_info(mos_aux_fit(ispin)%mo_coeff, ncol_global=nmo)
275 584 : CALL dbcsr_init_p(mos_aux_fit(ispin)%mo_coeff_b)
276 584 : CALL get_admm_env(admm_env, matrix_s_aux_fit_kp=matrix_s_aux_fit_kp)
277 : CALL cp_dbcsr_m_by_n_from_row_template(mos_aux_fit(ispin)%mo_coeff_b, &
278 : template=matrix_s_aux_fit_kp(1, 1)%matrix, &
279 584 : n=nmo, sym=dbcsr_type_no_symmetry)
280 : END IF
281 : END DO
282 :
283 464 : IF (qs_env%requires_mo_derivs) THEN
284 1070 : ALLOCATE (admm_env%mo_derivs_aux_fit(dft_control%nspins))
285 566 : DO ispin = 1, dft_control%nspins
286 314 : CALL get_mo_set(admm_env%mos_aux_fit(ispin), mo_coeff=mo_coeff_aux_fit)
287 566 : CALL cp_fm_create(admm_env%mo_derivs_aux_fit(ispin), mo_coeff_aux_fit%matrix_struct)
288 : END DO
289 : END IF
290 :
291 928 : IF (do_kpoints) THEN
292 : BLOCK
293 : TYPE(kpoint_type), POINTER :: kpoints
294 30 : TYPE(mo_set_type), DIMENSION(:, :), POINTER :: mos_aux_fit_kp
295 30 : TYPE(cp_fm_pool_p_type), DIMENSION(:), POINTER :: ao_mo_fm_pools_aux_fit
296 : TYPE(cp_fm_struct_type), POINTER :: ao_ao_fm_struct
297 : INTEGER :: ic, ik, ikk, is
298 : INTEGER, PARAMETER :: nwork1 = 4
299 : LOGICAL :: use_real_wfn
300 :
301 30 : NULLIFY (ao_mo_fm_pools_aux_fit, mos_aux_fit_kp)
302 :
303 30 : CALL get_qs_env(qs_env=qs_env, kpoints=kpoints)
304 30 : CALL get_kpoint_info(kpoints, use_real_wfn=use_real_wfn)
305 :
306 : !Test combinations of input values. So far, only ADMM2 is availavle
307 30 : IF (.NOT. admm_env%purification_method == do_admm_purify_none) &
308 0 : CPABORT("Only ADMM_PURIFICATION_METHOD NONE implemeted for ADMM K-points")
309 30 : IF (.NOT. (dft_control%admm_control%method == do_admm_basis_projection &
310 : .OR. dft_control%admm_control%method == do_admm_charge_constrained_projection)) &
311 0 : CPABORT("Only BASIS_PROJECTION and CHARGE_CONSTRAINED_PROJECTION implemented for KP")
312 30 : IF (admm_env%do_admms .OR. admm_env%do_admmp .OR. admm_env%do_admmq) THEN
313 14 : IF (use_real_wfn) CPABORT("Only KP-HFX ADMM2 is implemented with REAL wavefunctions")
314 : END IF
315 :
316 30 : CALL kpoint_initialize_mos(kpoints, admm_env%mos_aux_fit, for_aux_fit=.TRUE.)
317 :
318 30 : CALL mpools_get(kpoints%mpools_aux_fit, ao_mo_fm_pools=ao_mo_fm_pools_aux_fit)
319 244 : DO ik = 1, SIZE(kpoints%kp_aux_env)
320 214 : mos_aux_fit_kp => kpoints%kp_aux_env(ik)%kpoint_env%mos
321 214 : ikk = kpoints%kp_range(1) + ik - 1
322 506 : DO ispin = 1, SIZE(mos_aux_fit_kp, 2)
323 1000 : DO ic = 1, SIZE(mos_aux_fit_kp, 1)
324 524 : CALL get_mo_set(mos_aux_fit_kp(ic, ispin), mo_coeff=mo_coeff_aux_fit, mo_coeff_b=mo_coeff_b)
325 :
326 : ! no sparse matrix representation of kpoint MO vectors
327 524 : CPASSERT(.NOT. ASSOCIATED(mo_coeff_b))
328 :
329 786 : IF (.NOT. ASSOCIATED(mo_coeff_aux_fit)) THEN
330 : CALL init_mo_set(mos_aux_fit_kp(ic, ispin), &
331 : fm_pool=ao_mo_fm_pools_aux_fit(ispin)%pool, &
332 : name="kpoints_"//TRIM(ADJUSTL(cp_to_string(ikk)))// &
333 524 : "%mo_aux_fit"//TRIM(ADJUSTL(cp_to_string(ispin))))
334 : END IF
335 : END DO
336 : END DO
337 : END DO
338 :
339 150 : ALLOCATE (admm_env%scf_work_aux_fit(nwork1))
340 :
341 : ! create an ao_ao parallel matrix structure
342 : CALL cp_fm_struct_create(ao_ao_fm_struct, context=blacs_env, para_env=para_env, &
343 : nrow_global=nao_aux_fit, &
344 30 : ncol_global=nao_aux_fit)
345 :
346 150 : DO is = 1, nwork1
347 : CALL cp_fm_create(admm_env%scf_work_aux_fit(is), &
348 : matrix_struct=ao_ao_fm_struct, &
349 150 : name="SCF-WORK_MATRIX-AUX-"//TRIM(ADJUSTL(cp_to_string(is))))
350 : END DO
351 30 : CALL cp_fm_struct_release(ao_ao_fm_struct)
352 :
353 : ! Create and populate the internal ADMM overlap matrices at each KP
354 60 : CALL kpoint_calc_admm_matrices(qs_env, calc_forces)
355 :
356 : END BLOCK
357 : END IF
358 :
359 11068 : ELSE IF (s_mstruct_changed) THEN
360 372 : CALL admm_init_hamiltonians(admm_env, qs_env, "AUX_FIT")
361 372 : CALL admm_update_s_mstruct(admm_env, qs_env, "AUX_FIT")
362 372 : CALL admm_alloc_ks_matrices(admm_env, qs_env)
363 372 : IF (admm_env%do_gapw) CALL update_admm_gapw(qs_env)
364 372 : IF (do_kpoints) CALL kpoint_calc_admm_matrices(qs_env, calc_forces)
365 : END IF
366 :
367 11532 : IF (admm_env%do_gapw .AND. dft_control%do_admm_dm) THEN
368 0 : CPABORT("GAPW ADMM not implemented for MCWEENY or NONE_DM purification.")
369 : END IF
370 :
371 : !ADMMS and ADMMP stress tensors only available for close-shell systesms, because virial cannot
372 : !be scaled by gsi spin component wise
373 11532 : use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
374 1192 : IF (use_virial .AND. admm_env%do_admms .AND. dft_control%nspins == 2) THEN
375 0 : CPABORT("ADMMS stress tensor is only available for closed-shell systems")
376 : END IF
377 1192 : IF (use_virial .AND. admm_env%do_admmp .AND. dft_control%nspins == 2) THEN
378 0 : CPABORT("ADMMP stress tensor is only available for closed-shell systems")
379 : END IF
380 :
381 11532 : IF (dft_control%do_admm_dm .AND. .NOT. ASSOCIATED(admm_env%admm_dm)) THEN
382 14 : CALL admm_dm_create(admm_env%admm_dm, dft_control%admm_control, nspins=dft_control%nspins, natoms=natoms)
383 : END IF
384 :
385 11532 : CALL timestop(handle)
386 :
387 11532 : END SUBROUTINE hfx_admm_init
388 :
389 : ! **************************************************************************************************
390 : !> \brief Minimal setup routine for admm_env
391 : !> No forces
392 : !> No k-points
393 : !> No DFT correction terms
394 : !> \param qs_env ...
395 : !> \param mos ...
396 : !> \param admm_env ...
397 : !> \param admm_control ...
398 : !> \param basis_type ...
399 : ! **************************************************************************************************
400 4 : SUBROUTINE aux_admm_init(qs_env, mos, admm_env, admm_control, basis_type)
401 :
402 : TYPE(qs_environment_type), POINTER :: qs_env
403 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
404 : TYPE(admm_type), POINTER :: admm_env
405 : TYPE(admm_control_type), POINTER :: admm_control
406 : CHARACTER(LEN=*) :: basis_type
407 :
408 : CHARACTER(LEN=*), PARAMETER :: routineN = 'aux_admm_init'
409 :
410 : INTEGER :: handle, ispin, nao_aux_fit, natoms, &
411 : nelectron, nmo
412 : LOGICAL :: do_kpoints
413 : REAL(dp) :: maxocc
414 : TYPE(cp_blacs_env_type), POINTER :: blacs_env
415 : TYPE(cp_fm_struct_type), POINTER :: aux_fit_fm_struct
416 : TYPE(cp_fm_type), POINTER :: mo_coeff_aux_fit
417 4 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s_aux_fit_kp
418 : TYPE(dbcsr_type), POINTER :: mo_coeff_b
419 : TYPE(dft_control_type), POINTER :: dft_control
420 4 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos_aux_fit
421 : TYPE(mp_para_env_type), POINTER :: para_env
422 4 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
423 : TYPE(qs_ks_env_type), POINTER :: ks_env
424 :
425 4 : CALL timeset(routineN, handle)
426 :
427 4 : CPASSERT(.NOT. ASSOCIATED(admm_env))
428 :
429 : CALL get_qs_env(qs_env, &
430 : para_env=para_env, &
431 : blacs_env=blacs_env, &
432 : ks_env=ks_env, &
433 : dft_control=dft_control, &
434 4 : do_kpoints=do_kpoints)
435 :
436 4 : CPASSERT(.NOT. do_kpoints)
437 4 : IF (dft_control%qs_control%gapw .OR. dft_control%qs_control%gapw_xc) THEN
438 0 : CPABORT("AUX ADMM not possible with GAPW")
439 : END IF
440 :
441 : ! setup admm environment
442 4 : CALL get_qs_env(qs_env, natom=natoms, qs_kind_set=qs_kind_set)
443 4 : CALL get_qs_kind_set(qs_kind_set, nsgf=nao_aux_fit, basis_type=basis_type)
444 : !
445 4 : CALL admm_env_create(admm_env, admm_control, mos, para_env, natoms, nao_aux_fit)
446 : ! no XC correction used
447 4 : NULLIFY (admm_env%xc_section_aux, admm_env%xc_section_primary)
448 : ! ADMM neighbor lists and overlap matrices
449 4 : CALL admm_init_hamiltonians(admm_env, qs_env, basis_type)
450 4 : NULLIFY (admm_env%rho_aux_fit, admm_env%rho_aux_fit_buffer)
451 : !The ADMM KS matrices
452 4 : CALL admm_alloc_ks_matrices(admm_env, qs_env)
453 : !The aux_fit MOs and derivatives
454 16 : ALLOCATE (mos_aux_fit(dft_control%nspins))
455 8 : DO ispin = 1, dft_control%nspins
456 4 : CALL get_mo_set(mo_set=mos(ispin), nmo=nmo, nelectron=nelectron, maxocc=maxocc)
457 : CALL allocate_mo_set(mo_set=mos_aux_fit(ispin), nao=nao_aux_fit, nmo=nmo, &
458 : nelectron=nelectron, n_el_f=REAL(nelectron, dp), &
459 8 : maxocc=maxocc, flexible_electron_count=0.0_dp)
460 : END DO
461 4 : admm_env%mos_aux_fit => mos_aux_fit
462 :
463 8 : DO ispin = 1, dft_control%nspins
464 4 : CALL get_mo_set(mo_set=mos(ispin), nmo=nmo)
465 : CALL cp_fm_struct_create(aux_fit_fm_struct, context=blacs_env, para_env=para_env, &
466 4 : nrow_global=nao_aux_fit, ncol_global=nmo)
467 4 : CALL get_mo_set(mos_aux_fit(ispin), mo_coeff=mo_coeff_aux_fit, mo_coeff_b=mo_coeff_b)
468 4 : IF (.NOT. ASSOCIATED(mo_coeff_aux_fit)) THEN
469 : CALL init_mo_set(mos_aux_fit(ispin), fm_struct=aux_fit_fm_struct, &
470 4 : name="mo_aux_fit"//TRIM(ADJUSTL(cp_to_string(ispin))))
471 : END IF
472 4 : CALL cp_fm_struct_release(aux_fit_fm_struct)
473 :
474 12 : IF (.NOT. ASSOCIATED(mo_coeff_b)) THEN
475 4 : CALL cp_fm_get_info(mos_aux_fit(ispin)%mo_coeff, ncol_global=nmo)
476 4 : CALL dbcsr_init_p(mos_aux_fit(ispin)%mo_coeff_b)
477 4 : CALL get_admm_env(admm_env, matrix_s_aux_fit_kp=matrix_s_aux_fit_kp)
478 : CALL cp_dbcsr_m_by_n_from_row_template(mos_aux_fit(ispin)%mo_coeff_b, &
479 : template=matrix_s_aux_fit_kp(1, 1)%matrix, &
480 4 : n=nmo, sym=dbcsr_type_no_symmetry)
481 : END IF
482 : END DO
483 :
484 4 : CALL timestop(handle)
485 :
486 8 : END SUBROUTINE aux_admm_init
487 :
488 : ! **************************************************************************************************
489 : !> \brief Sets up the admm_gapw env
490 : !> \param qs_env ...
491 : ! **************************************************************************************************
492 100 : SUBROUTINE init_admm_gapw(qs_env)
493 :
494 : TYPE(qs_environment_type), POINTER :: qs_env
495 :
496 : INTEGER :: ikind, nkind
497 : TYPE(admm_gapw_r3d_rs_type), POINTER :: admm_gapw_env
498 : TYPE(admm_type), POINTER :: admm_env
499 100 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
500 : TYPE(dft_control_type), POINTER :: dft_control
501 : TYPE(gto_basis_set_type), POINTER :: aux_fit_basis, aux_fit_soft_basis, &
502 : orb_basis, soft_basis
503 : TYPE(mp_para_env_type), POINTER :: para_env
504 100 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: admm_kind_set, qs_kind_set
505 : TYPE(section_vals_type), POINTER :: input
506 :
507 100 : NULLIFY (admm_kind_set, aux_fit_basis, atomic_kind_set, aux_fit_soft_basis, &
508 100 : dft_control, input, orb_basis, para_env, qs_kind_set, soft_basis)
509 :
510 : CALL get_qs_env(qs_env, admm_env=admm_env, &
511 : atomic_kind_set=atomic_kind_set, &
512 : dft_control=dft_control, &
513 : input=input, &
514 : para_env=para_env, &
515 100 : qs_kind_set=qs_kind_set)
516 :
517 100 : admm_env%do_gapw = .TRUE.
518 100 : ALLOCATE (admm_env%admm_gapw_env)
519 100 : admm_gapw_env => admm_env%admm_gapw_env
520 100 : NULLIFY (admm_gapw_env%local_rho_set)
521 100 : NULLIFY (admm_gapw_env%admm_kind_set)
522 100 : NULLIFY (admm_gapw_env%task_list)
523 :
524 : !Create a new kind set for the ADMM stuff (paw_proj soft AUX_FIT basis, etc)
525 100 : nkind = SIZE(qs_kind_set)
526 2488 : ALLOCATE (admm_gapw_env%admm_kind_set(nkind))
527 100 : admm_kind_set => admm_gapw_env%admm_kind_set
528 :
529 : !In this new kind set, we want the AUX_FIT basis to be known as ORB, such that GAPW routines work
530 288 : DO ikind = 1, nkind
531 : !copying over simple data of interest from qs_kind_set
532 188 : admm_kind_set(ikind)%name = qs_kind_set(ikind)%name
533 188 : admm_kind_set(ikind)%element_symbol = qs_kind_set(ikind)%element_symbol
534 188 : admm_kind_set(ikind)%natom = qs_kind_set(ikind)%natom
535 188 : admm_kind_set(ikind)%hard_radius = qs_kind_set(ikind)%hard_radius
536 188 : admm_kind_set(ikind)%max_rad_local = qs_kind_set(ikind)%max_rad_local
537 188 : admm_kind_set(ikind)%gpw_type_forced = qs_kind_set(ikind)%gpw_type_forced
538 188 : admm_kind_set(ikind)%ngrid_rad = qs_kind_set(ikind)%ngrid_rad
539 188 : admm_kind_set(ikind)%ngrid_ang = qs_kind_set(ikind)%ngrid_ang
540 :
541 : !copying potentials of interest from qs_kind_set
542 188 : IF (ASSOCIATED(qs_kind_set(ikind)%all_potential)) THEN
543 48 : CALL copy_potential(qs_kind_set(ikind)%all_potential, admm_kind_set(ikind)%all_potential)
544 : END IF
545 188 : IF (ASSOCIATED(qs_kind_set(ikind)%gth_potential)) THEN
546 140 : CALL copy_potential(qs_kind_set(ikind)%gth_potential, admm_kind_set(ikind)%gth_potential)
547 : END IF
548 188 : IF (ASSOCIATED(qs_kind_set(ikind)%sgp_potential)) THEN
549 0 : CALL copy_potential(qs_kind_set(ikind)%sgp_potential, admm_kind_set(ikind)%sgp_potential)
550 : END IF
551 :
552 188 : NULLIFY (orb_basis)
553 188 : CALL get_qs_kind(qs_kind_set(ikind), basis_set=aux_fit_basis, basis_type="AUX_FIT")
554 188 : CALL copy_gto_basis_set(aux_fit_basis, orb_basis)
555 288 : CALL add_basis_set_to_container(admm_kind_set(ikind)%basis_sets, orb_basis, "ORB")
556 : END DO
557 :
558 : !Create the corresponding soft basis set (and projectors)
559 : CALL init_gapw_basis_set(admm_kind_set, dft_control%qs_control, input, &
560 100 : modify_qs_control=.FALSE.)
561 :
562 : !Make sure the basis and the projectors are well initialized
563 100 : CALL init_interaction_radii(dft_control%qs_control, admm_kind_set)
564 :
565 : !We also init the atomic grids and harmonics
566 100 : CALL local_rho_set_create(admm_gapw_env%local_rho_set)
567 : CALL init_rho_atom(admm_gapw_env%local_rho_set%rho_atom_set, &
568 100 : atomic_kind_set, admm_kind_set, dft_control, para_env)
569 :
570 : !Make sure that any NLCC potential is well initialized
571 100 : CALL init_gapw_nlcc(admm_kind_set)
572 :
573 : !Need to have access to the soft AUX_FIT basis from the qs_env => add it to the qs_kinds
574 288 : DO ikind = 1, nkind
575 188 : NULLIFY (aux_fit_soft_basis)
576 188 : CALL get_qs_kind(admm_kind_set(ikind), basis_set=soft_basis, basis_type="ORB_SOFT")
577 188 : CALL copy_gto_basis_set(soft_basis, aux_fit_soft_basis)
578 288 : CALL add_basis_set_to_container(qs_kind_set(ikind)%basis_sets, aux_fit_soft_basis, "AUX_FIT_SOFT")
579 : END DO
580 :
581 100 : END SUBROUTINE init_admm_gapw
582 :
583 : ! **************************************************************************************************
584 : !> \brief Builds the ADMM nmeighbor lists and overlap matrix on the model of qs_energies_init_hamiltonians()
585 : !> \param admm_env ...
586 : !> \param qs_env ...
587 : !> \param aux_basis_type ...
588 : ! **************************************************************************************************
589 840 : SUBROUTINE admm_init_hamiltonians(admm_env, qs_env, aux_basis_type)
590 :
591 : TYPE(admm_type), POINTER :: admm_env
592 : TYPE(qs_environment_type), POINTER :: qs_env
593 : CHARACTER(len=*) :: aux_basis_type
594 :
595 : CHARACTER(len=*), PARAMETER :: routineN = 'admm_init_hamiltonians'
596 :
597 : INTEGER :: handle, hfx_pot, ikind, nkind
598 : LOGICAL :: do_kpoints, mic, molecule_only
599 : LOGICAL, ALLOCATABLE, DIMENSION(:) :: aux_fit_present, orb_present
600 : REAL(dp) :: eps_schwarz, omega, pdist, roperator, &
601 : subcells
602 : REAL(dp), ALLOCATABLE, DIMENSION(:) :: aux_fit_radius, orb_radius
603 : REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: pair_radius
604 840 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
605 : TYPE(cell_type), POINTER :: cell
606 840 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s_aux_fit_kp, &
607 840 : matrix_s_aux_fit_vs_orb_kp
608 : TYPE(dft_control_type), POINTER :: dft_control
609 : TYPE(distribution_1d_type), POINTER :: distribution_1d
610 : TYPE(distribution_2d_type), POINTER :: distribution_2d
611 : TYPE(gto_basis_set_type), POINTER :: aux_fit_basis_set, orb_basis_set
612 : TYPE(kpoint_type), POINTER :: kpoints
613 840 : TYPE(local_atoms_type), ALLOCATABLE, DIMENSION(:) :: atom2d
614 840 : TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
615 : TYPE(mp_para_env_type), POINTER :: para_env
616 840 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
617 840 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
618 : TYPE(qs_ks_env_type), POINTER :: ks_env
619 : TYPE(section_vals_type), POINTER :: hfx_sections, neighbor_list_section
620 :
621 840 : NULLIFY (particle_set, cell, kpoints, distribution_1d, distribution_2d, molecule_set, &
622 840 : atomic_kind_set, dft_control, neighbor_list_section, aux_fit_basis_set, orb_basis_set, &
623 840 : ks_env, para_env, qs_kind_set, matrix_s_aux_fit_kp, matrix_s_aux_fit_vs_orb_kp)
624 :
625 840 : CALL timeset(routineN, handle)
626 :
627 : CALL get_qs_env(qs_env, nkind=nkind, particle_set=particle_set, cell=cell, kpoints=kpoints, &
628 : local_particles=distribution_1d, distribution_2d=distribution_2d, &
629 : molecule_set=molecule_set, atomic_kind_set=atomic_kind_set, do_kpoints=do_kpoints, &
630 840 : dft_control=dft_control, para_env=para_env, qs_kind_set=qs_kind_set)
631 3360 : ALLOCATE (orb_present(nkind), aux_fit_present(nkind))
632 5880 : ALLOCATE (orb_radius(nkind), aux_fit_radius(nkind), pair_radius(nkind, nkind))
633 2382 : aux_fit_radius(:) = 0.0_dp
634 :
635 840 : molecule_only = .FALSE.
636 840 : IF (dft_control%qs_control%do_kg) molecule_only = .TRUE.
637 840 : mic = molecule_only
638 840 : IF (kpoints%nkp > 0) THEN
639 44 : mic = .FALSE.
640 796 : ELSEIF (dft_control%qs_control%semi_empirical) THEN
641 0 : mic = .TRUE.
642 : END IF
643 :
644 840 : pdist = dft_control%qs_control%pairlist_radius
645 :
646 840 : CALL section_vals_val_get(qs_env%input, "DFT%SUBCELLS", r_val=subcells)
647 840 : neighbor_list_section => section_vals_get_subs_vals(qs_env%input, "DFT%PRINT%NEIGHBOR_LISTS")
648 :
649 4062 : ALLOCATE (atom2d(nkind))
650 : CALL atom2d_build(atom2d, distribution_1d, distribution_2d, atomic_kind_set, &
651 840 : molecule_set, molecule_only, particle_set=particle_set)
652 :
653 2382 : DO ikind = 1, nkind
654 1542 : CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set, basis_type="ORB")
655 1542 : IF (ASSOCIATED(orb_basis_set)) THEN
656 1542 : orb_present(ikind) = .TRUE.
657 1542 : CALL get_gto_basis_set(gto_basis_set=orb_basis_set, kind_radius=orb_radius(ikind))
658 : ELSE
659 0 : orb_present(ikind) = .FALSE.
660 : END IF
661 :
662 1542 : CALL get_qs_kind(qs_kind_set(ikind), basis_set=aux_fit_basis_set, basis_type=aux_basis_type)
663 2382 : IF (ASSOCIATED(aux_fit_basis_set)) THEN
664 1542 : aux_fit_present(ikind) = .TRUE.
665 1542 : CALL get_gto_basis_set(gto_basis_set=aux_fit_basis_set, kind_radius=aux_fit_radius(ikind))
666 : ELSE
667 0 : aux_fit_present(ikind) = .FALSE.
668 : END IF
669 : END DO
670 :
671 840 : IF (pdist < 0.0_dp) THEN
672 : pdist = MAX(plane_distance(1, 0, 0, cell), &
673 : plane_distance(0, 1, 0, cell), &
674 2 : plane_distance(0, 0, 1, cell))
675 : END IF
676 :
677 : !In case of K-points, we need to add the HFX potential range to sab_aux_fit, because it is used
678 : !to populate AUX density and KS matrices
679 840 : roperator = 0.0_dp
680 840 : IF (do_kpoints) THEN
681 44 : hfx_sections => section_vals_get_subs_vals(qs_env%input, "DFT%XC%HF")
682 44 : CALL section_vals_val_get(hfx_sections, "INTERACTION_POTENTIAL%POTENTIAL_TYPE", i_val=hfx_pot)
683 :
684 : SELECT CASE (hfx_pot)
685 : CASE (do_potential_id)
686 26 : roperator = 0.0_dp
687 : CASE (do_potential_truncated)
688 32 : CALL section_vals_val_get(hfx_sections, "INTERACTION_POTENTIAL%CUTOFF_RADIUS", r_val=roperator)
689 : CASE (do_potential_mix_cl_trunc)
690 6 : CALL section_vals_val_get(hfx_sections, "INTERACTION_POTENTIAL%CUTOFF_RADIUS", r_val=roperator)
691 : CASE (do_potential_short)
692 0 : CALL section_vals_val_get(hfx_sections, "INTERACTION_POTENTIAL%OMEGA", r_val=omega)
693 0 : CALL section_vals_val_get(hfx_sections, "SCREENING%EPS_SCHWARZ", r_val=eps_schwarz)
694 0 : CALL erfc_cutoff(eps_schwarz, omega, roperator)
695 : CASE DEFAULT
696 44 : CPABORT("HFX potential not available for K-points (NYI)")
697 : END SELECT
698 : END IF
699 :
700 840 : CALL pair_radius_setup(aux_fit_present, aux_fit_present, aux_fit_radius, aux_fit_radius, pair_radius, pdist)
701 5468 : pair_radius = pair_radius + cutoff_screen_factor*roperator
702 : CALL build_neighbor_lists(admm_env%sab_aux_fit, particle_set, atom2d, cell, pair_radius, &
703 840 : mic=mic, molecular=molecule_only, subcells=subcells, nlname="sab_aux_fit")
704 : CALL build_neighbor_lists(admm_env%sab_aux_fit_asymm, particle_set, atom2d, cell, pair_radius, &
705 : mic=mic, symmetric=.FALSE., molecular=molecule_only, subcells=subcells, &
706 840 : nlname="sab_aux_fit_asymm")
707 840 : CALL pair_radius_setup(aux_fit_present, orb_present, aux_fit_radius, orb_radius, pair_radius)
708 : CALL build_neighbor_lists(admm_env%sab_aux_fit_vs_orb, particle_set, atom2d, cell, pair_radius, &
709 : mic=mic, symmetric=.FALSE., molecular=molecule_only, subcells=subcells, &
710 840 : nlname="sab_aux_fit_vs_orb")
711 :
712 : CALL write_neighbor_lists(admm_env%sab_aux_fit, particle_set, cell, para_env, neighbor_list_section, &
713 840 : "/SAB_AUX_FIT", "sab_aux_fit", "AUX_FIT_ORBITAL AUX_FIT_ORBITAL")
714 : CALL write_neighbor_lists(admm_env%sab_aux_fit_vs_orb, particle_set, cell, para_env, neighbor_list_section, &
715 840 : "/SAB_AUX_FIT_VS_ORB", "sab_aux_fit_vs_orb", "ORBITAL AUX_FIT_ORBITAL")
716 :
717 840 : CALL atom2d_cleanup(atom2d)
718 :
719 : !The ADMM overlap matrices (initially in qs_core_hamiltonian.F)
720 840 : CALL get_qs_env(qs_env, ks_env=ks_env)
721 :
722 840 : CALL kpoint_transitional_release(admm_env%matrix_s_aux_fit)
723 : CALL build_overlap_matrix(ks_env, matrixkp_s=matrix_s_aux_fit_kp, &
724 : matrix_name="AUX_FIT_OVERLAP", &
725 : basis_type_a=aux_basis_type, &
726 : basis_type_b=aux_basis_type, &
727 840 : sab_nl=admm_env%sab_aux_fit)
728 840 : CALL set_2d_pointer(admm_env%matrix_s_aux_fit, matrix_s_aux_fit_kp)
729 840 : CALL kpoint_transitional_release(admm_env%matrix_s_aux_fit_vs_orb)
730 : CALL build_overlap_matrix(ks_env, matrixkp_s=matrix_s_aux_fit_vs_orb_kp, &
731 : matrix_name="MIXED_OVERLAP", &
732 : basis_type_a=aux_basis_type, &
733 : basis_type_b="ORB", &
734 840 : sab_nl=admm_env%sab_aux_fit_vs_orb)
735 840 : CALL set_2d_pointer(admm_env%matrix_s_aux_fit_vs_orb, matrix_s_aux_fit_vs_orb_kp)
736 :
737 840 : CALL timestop(handle)
738 :
739 2520 : END SUBROUTINE admm_init_hamiltonians
740 :
741 : ! **************************************************************************************************
742 : !> \brief Updates the ADMM task_list and density based on the model of qs_env_update_s_mstruct()
743 : !> \param admm_env ...
744 : !> \param qs_env ...
745 : !> \param aux_basis_type ...
746 : ! **************************************************************************************************
747 836 : SUBROUTINE admm_update_s_mstruct(admm_env, qs_env, aux_basis_type)
748 :
749 : TYPE(admm_type), POINTER :: admm_env
750 : TYPE(qs_environment_type), POINTER :: qs_env
751 : CHARACTER(len=*) :: aux_basis_type
752 :
753 : CHARACTER(len=*), PARAMETER :: routineN = 'admm_update_s_mstruct'
754 :
755 : INTEGER :: handle
756 : LOGICAL :: skip_load_balance_distributed
757 : TYPE(dft_control_type), POINTER :: dft_control
758 : TYPE(qs_ks_env_type), POINTER :: ks_env
759 :
760 836 : NULLIFY (ks_env, dft_control)
761 :
762 836 : CALL timeset(routineN, handle)
763 :
764 836 : CALL get_qs_env(qs_env, ks_env=ks_env, dft_control=dft_control)
765 :
766 : !The aux_fit task_list
767 836 : skip_load_balance_distributed = dft_control%qs_control%skip_load_balance_distributed
768 836 : IF (ASSOCIATED(admm_env%task_list_aux_fit)) CALL deallocate_task_list(admm_env%task_list_aux_fit)
769 836 : CALL allocate_task_list(admm_env%task_list_aux_fit)
770 : CALL generate_qs_task_list(ks_env, admm_env%task_list_aux_fit, basis_type=aux_basis_type, &
771 : reorder_rs_grid_ranks=.FALSE., &
772 : skip_load_balance_distributed=skip_load_balance_distributed, &
773 836 : sab_orb_external=admm_env%sab_aux_fit)
774 :
775 : !The aux_fit densities
776 836 : CALL qs_rho_rebuild(admm_env%rho_aux_fit, qs_env=qs_env, admm=.TRUE.)
777 836 : CALL qs_rho_rebuild(admm_env%rho_aux_fit_buffer, qs_env=qs_env, admm=.TRUE.)
778 :
779 836 : CALL timestop(handle)
780 :
781 836 : END SUBROUTINE admm_update_s_mstruct
782 :
783 : ! **************************************************************************************************
784 : !> \brief Update the admm_gapw_env internals to the current qs_env (i.e. atomic positions)
785 : !> \param qs_env ...
786 : ! **************************************************************************************************
787 272 : SUBROUTINE update_admm_gapw(qs_env)
788 :
789 : TYPE(qs_environment_type), POINTER :: qs_env
790 :
791 : CHARACTER(len=*), PARAMETER :: routineN = 'update_admm_gapw'
792 :
793 : INTEGER :: handle, ikind, nkind
794 : LOGICAL :: paw_atom
795 : LOGICAL, ALLOCATABLE, DIMENSION(:) :: aux_present, oce_present
796 : REAL(dp) :: subcells
797 : REAL(dp), ALLOCATABLE, DIMENSION(:) :: aux_radius, oce_radius
798 272 : REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: pair_radius
799 : TYPE(admm_gapw_r3d_rs_type), POINTER :: admm_gapw_env
800 : TYPE(admm_type), POINTER :: admm_env
801 272 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
802 : TYPE(cell_type), POINTER :: cell
803 : TYPE(dft_control_type), POINTER :: dft_control
804 : TYPE(distribution_1d_type), POINTER :: distribution_1d
805 : TYPE(distribution_2d_type), POINTER :: distribution_2d
806 : TYPE(gto_basis_set_type), POINTER :: aux_fit_basis
807 272 : TYPE(local_atoms_type), ALLOCATABLE, DIMENSION(:) :: atom2d
808 272 : TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
809 : TYPE(neighbor_list_set_p_type), DIMENSION(:), &
810 272 : POINTER :: sap_oce
811 272 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
812 : TYPE(paw_proj_set_type), POINTER :: paw_proj
813 272 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: admm_kind_set, qs_kind_set
814 : TYPE(qs_ks_env_type), POINTER :: ks_env
815 :
816 272 : NULLIFY (ks_env, qs_kind_set, admm_kind_set, aux_fit_basis, cell, distribution_1d)
817 272 : NULLIFY (distribution_2d, paw_proj, particle_set, molecule_set, admm_env, admm_gapw_env)
818 272 : NULLIFY (dft_control, atomic_kind_set, sap_oce)
819 :
820 272 : CALL timeset(routineN, handle)
821 :
822 : CALL get_qs_env(qs_env, ks_env=ks_env, qs_kind_set=qs_kind_set, admm_env=admm_env, &
823 272 : dft_control=dft_control)
824 272 : admm_gapw_env => admm_env%admm_gapw_env
825 272 : admm_kind_set => admm_gapw_env%admm_kind_set
826 272 : nkind = SIZE(qs_kind_set)
827 :
828 : !Update the task lisft for the AUX_FIT_SOFT basis
829 272 : IF (ASSOCIATED(admm_gapw_env%task_list)) CALL deallocate_task_list(admm_gapw_env%task_list)
830 272 : CALL allocate_task_list(admm_gapw_env%task_list)
831 :
832 : !note: we set soft_valid to .FALSE. want to use AUX_FIT_SOFT and not the normal ORB SOFT basis
833 : CALL generate_qs_task_list(ks_env, admm_gapw_env%task_list, basis_type="AUX_FIT_SOFT", &
834 : reorder_rs_grid_ranks=.FALSE., &
835 : skip_load_balance_distributed=dft_control%qs_control%skip_load_balance_distributed, &
836 272 : sab_orb_external=admm_env%sab_aux_fit)
837 :
838 : !Update the precomputed oce integrals
839 : !a sap_oce neighbor list is required => build it here
840 1088 : ALLOCATE (aux_present(nkind), oce_present(nkind))
841 1636 : aux_present = .FALSE.; oce_present = .FALSE.
842 1088 : ALLOCATE (aux_radius(nkind), oce_radius(nkind))
843 1636 : aux_radius = 0.0_dp; oce_radius = 0.0_dp
844 :
845 818 : DO ikind = 1, nkind
846 546 : CALL get_qs_kind(qs_kind_set(ikind), basis_set=aux_fit_basis, basis_type="AUX_FIT")
847 546 : IF (ASSOCIATED(aux_fit_basis)) THEN
848 546 : aux_present(ikind) = .TRUE.
849 546 : CALL get_gto_basis_set(aux_fit_basis, kind_radius=aux_radius(ikind))
850 : END IF
851 :
852 : !note: get oce info from admm_kind_set
853 546 : CALL get_qs_kind(admm_kind_set(ikind), paw_atom=paw_atom, paw_proj_set=paw_proj)
854 818 : IF (paw_atom) THEN
855 344 : oce_present(ikind) = .TRUE.
856 344 : CALL get_paw_proj_set(paw_proj, rcprj=oce_radius(ikind))
857 : END IF
858 : END DO
859 :
860 1088 : ALLOCATE (pair_radius(nkind, nkind))
861 2004 : pair_radius = 0.0_dp
862 272 : CALL pair_radius_setup(aux_present, oce_present, aux_radius, oce_radius, pair_radius)
863 :
864 : CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set, cell=cell, &
865 : distribution_2d=distribution_2d, local_particles=distribution_1d, &
866 272 : particle_set=particle_set, molecule_set=molecule_set)
867 272 : CALL section_vals_val_get(qs_env%input, "DFT%SUBCELLS", r_val=subcells)
868 :
869 1362 : ALLOCATE (atom2d(nkind))
870 : CALL atom2d_build(atom2d, distribution_1d, distribution_2d, atomic_kind_set, &
871 272 : molecule_set, .FALSE., particle_set)
872 : CALL build_neighbor_lists(sap_oce, particle_set, atom2d, cell, pair_radius, &
873 272 : subcells=subcells, operator_type="ABBA", nlname="AUX_PAW-PRJ")
874 272 : CALL atom2d_cleanup(atom2d)
875 :
876 : !actually compute the oce matrices
877 272 : CALL create_oce_set(admm_gapw_env%oce)
878 272 : CALL allocate_oce_set(admm_gapw_env%oce, nkind)
879 :
880 : !always compute the derivative, cheap anyways
881 : CALL build_oce_matrices(admm_gapw_env%oce%intac, calculate_forces=.TRUE., nder=1, &
882 : qs_kind_set=admm_kind_set, particle_set=particle_set, &
883 272 : sap_oce=sap_oce, eps_fit=dft_control%qs_control%gapw_control%eps_fit)
884 :
885 272 : CALL release_neighbor_list_sets(sap_oce)
886 :
887 272 : CALL timestop(handle)
888 :
889 816 : END SUBROUTINE update_admm_gapw
890 :
891 : ! **************************************************************************************************
892 : !> \brief Allocates the various ADMM KS matrices
893 : !> \param admm_env ...
894 : !> \param qs_env ...
895 : ! **************************************************************************************************
896 840 : SUBROUTINE admm_alloc_ks_matrices(admm_env, qs_env)
897 :
898 : TYPE(admm_type), POINTER :: admm_env
899 : TYPE(qs_environment_type), POINTER :: qs_env
900 :
901 : CHARACTER(len=*), PARAMETER :: routineN = 'admm_alloc_ks_matrices'
902 :
903 : INTEGER :: handle, ic, ispin
904 840 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks_aux_fit_dft_kp, &
905 840 : matrix_ks_aux_fit_hfx_kp, &
906 840 : matrix_ks_aux_fit_kp, &
907 840 : matrix_s_aux_fit_kp
908 : TYPE(dft_control_type), POINTER :: dft_control
909 :
910 840 : NULLIFY (dft_control, matrix_s_aux_fit_kp, matrix_ks_aux_fit_kp, matrix_ks_aux_fit_dft_kp, matrix_ks_aux_fit_hfx_kp)
911 :
912 840 : CALL timeset(routineN, handle)
913 :
914 840 : CALL get_qs_env(qs_env, dft_control=dft_control)
915 840 : CALL get_admm_env(admm_env, matrix_s_aux_fit_kp=matrix_s_aux_fit_kp)
916 :
917 840 : CALL kpoint_transitional_release(admm_env%matrix_ks_aux_fit)
918 840 : CALL kpoint_transitional_release(admm_env%matrix_ks_aux_fit_dft)
919 840 : CALL kpoint_transitional_release(admm_env%matrix_ks_aux_fit_hfx)
920 :
921 840 : CALL dbcsr_allocate_matrix_set(matrix_ks_aux_fit_kp, dft_control%nspins, dft_control%nimages)
922 840 : CALL dbcsr_allocate_matrix_set(matrix_ks_aux_fit_dft_kp, dft_control%nspins, dft_control%nimages)
923 840 : CALL dbcsr_allocate_matrix_set(matrix_ks_aux_fit_hfx_kp, dft_control%nspins, dft_control%nimages)
924 :
925 1852 : DO ispin = 1, dft_control%nspins
926 5546 : DO ic = 1, dft_control%nimages
927 3694 : ALLOCATE (matrix_ks_aux_fit_kp(ispin, ic)%matrix)
928 : CALL dbcsr_create(matrix_ks_aux_fit_kp(ispin, ic)%matrix, template=matrix_s_aux_fit_kp(1, ic)%matrix, &
929 3694 : name="KOHN-SHAM_MATRIX for ADMM")
930 3694 : CALL cp_dbcsr_alloc_block_from_nbl(matrix_ks_aux_fit_kp(ispin, ic)%matrix, admm_env%sab_aux_fit)
931 3694 : CALL dbcsr_set(matrix_ks_aux_fit_kp(ispin, ic)%matrix, 0.0_dp)
932 :
933 3694 : ALLOCATE (matrix_ks_aux_fit_dft_kp(ispin, ic)%matrix)
934 : CALL dbcsr_create(matrix_ks_aux_fit_dft_kp(ispin, ic)%matrix, template=matrix_s_aux_fit_kp(1, 1)%matrix, &
935 3694 : name="KOHN-SHAM_MATRIX for ADMM")
936 3694 : CALL cp_dbcsr_alloc_block_from_nbl(matrix_ks_aux_fit_dft_kp(ispin, ic)%matrix, admm_env%sab_aux_fit)
937 3694 : CALL dbcsr_set(matrix_ks_aux_fit_dft_kp(ispin, ic)%matrix, 0.0_dp)
938 :
939 3694 : ALLOCATE (matrix_ks_aux_fit_hfx_kp(ispin, ic)%matrix)
940 : CALL dbcsr_create(matrix_ks_aux_fit_hfx_kp(ispin, ic)%matrix, template=matrix_s_aux_fit_kp(1, 1)%matrix, &
941 3694 : name="KOHN-SHAM_MATRIX for ADMM")
942 3694 : CALL cp_dbcsr_alloc_block_from_nbl(matrix_ks_aux_fit_hfx_kp(ispin, ic)%matrix, admm_env%sab_aux_fit)
943 4706 : CALL dbcsr_set(matrix_ks_aux_fit_hfx_kp(ispin, ic)%matrix, 0.0_dp)
944 : END DO
945 : END DO
946 :
947 : CALL set_admm_env(admm_env, &
948 : matrix_ks_aux_fit_kp=matrix_ks_aux_fit_kp, &
949 : matrix_ks_aux_fit_dft_kp=matrix_ks_aux_fit_dft_kp, &
950 840 : matrix_ks_aux_fit_hfx_kp=matrix_ks_aux_fit_hfx_kp)
951 :
952 840 : CALL timestop(handle)
953 :
954 840 : END SUBROUTINE admm_alloc_ks_matrices
955 :
956 : ! **************************************************************************************************
957 : !> \brief Add the HFX K-point contribution to the real-space Hamiltonians
958 : !> \param qs_env ...
959 : !> \param matrix_ks ...
960 : !> \param energy ...
961 : !> \param calculate_forces ...
962 : ! **************************************************************************************************
963 248 : SUBROUTINE hfx_ks_matrix_kp(qs_env, matrix_ks, energy, calculate_forces)
964 : TYPE(qs_environment_type), POINTER :: qs_env
965 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks
966 : TYPE(qs_energy_type), POINTER :: energy
967 : LOGICAL, INTENT(in) :: calculate_forces
968 :
969 : CHARACTER(LEN=*), PARAMETER :: routineN = 'hfx_ks_matrix_kp'
970 :
971 : INTEGER :: handle, img, irep, ispin, n_rep_hf, &
972 : nimages, nspins
973 : LOGICAL :: do_adiabatic_rescaling, &
974 : s_mstruct_changed, use_virial
975 : REAL(dp) :: eh1, ehfx, eold
976 248 : REAL(dp), ALLOCATABLE, DIMENSION(:) :: hf_energy
977 248 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks_aux_fit_im, matrix_ks_im
978 248 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_h, matrix_ks_aux_fit_hfx_kp, &
979 248 : matrix_ks_aux_fit_kp, matrix_ks_orb, &
980 248 : rho_ao_orb
981 : TYPE(dft_control_type), POINTER :: dft_control
982 248 : TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data
983 : TYPE(mp_para_env_type), POINTER :: para_env
984 : TYPE(pw_env_type), POINTER :: pw_env
985 : TYPE(pw_poisson_type), POINTER :: poisson_env
986 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
987 : TYPE(qs_rho_type), POINTER :: rho_orb
988 : TYPE(section_vals_type), POINTER :: adiabatic_rescaling_section, &
989 : hfx_sections, input
990 : TYPE(virial_type), POINTER :: virial
991 :
992 248 : CALL timeset(routineN, handle)
993 :
994 248 : NULLIFY (auxbas_pw_pool, dft_control, hfx_sections, input, &
995 248 : para_env, poisson_env, pw_env, virial, matrix_ks_im, &
996 248 : matrix_ks_orb, rho_ao_orb, matrix_h, matrix_ks_aux_fit_kp, &
997 248 : matrix_ks_aux_fit_im, matrix_ks_aux_fit_hfx_kp)
998 :
999 : CALL get_qs_env(qs_env=qs_env, &
1000 : dft_control=dft_control, &
1001 : input=input, &
1002 : matrix_h_kp=matrix_h, &
1003 : para_env=para_env, &
1004 : pw_env=pw_env, &
1005 : virial=virial, &
1006 : matrix_ks_im=matrix_ks_im, &
1007 : s_mstruct_changed=s_mstruct_changed, &
1008 248 : x_data=x_data)
1009 :
1010 : ! No RTP
1011 248 : IF (qs_env%run_rtp) CPABORT("No RTP implementation with K-points HFX")
1012 :
1013 : ! No adiabatic rescaling
1014 248 : adiabatic_rescaling_section => section_vals_get_subs_vals(input, "DFT%XC%ADIABATIC_RESCALING")
1015 248 : CALL section_vals_get(adiabatic_rescaling_section, explicit=do_adiabatic_rescaling)
1016 248 : IF (do_adiabatic_rescaling) CPABORT("No adiabatic rescaling implementation with K-points HFX")
1017 :
1018 248 : IF (dft_control%do_admm) THEN
1019 : CALL get_admm_env(qs_env%admm_env, matrix_ks_aux_fit_kp=matrix_ks_aux_fit_kp, &
1020 : matrix_ks_aux_fit_im=matrix_ks_aux_fit_im, &
1021 138 : matrix_ks_aux_fit_hfx_kp=matrix_ks_aux_fit_hfx_kp)
1022 : END IF
1023 :
1024 248 : nspins = dft_control%nspins
1025 248 : nimages = dft_control%nimages
1026 :
1027 248 : use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
1028 378 : IF (use_virial .AND. calculate_forces) virial%pv_fock_4c = 0.0_dp
1029 :
1030 248 : hfx_sections => section_vals_get_subs_vals(input, "DFT%XC%HF")
1031 248 : CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf)
1032 :
1033 : ! *** Initialize the auxiliary ks matrix to zero if required
1034 248 : IF (dft_control%do_admm) THEN
1035 300 : DO ispin = 1, nspins
1036 8236 : DO img = 1, nimages
1037 8098 : CALL dbcsr_set(matrix_ks_aux_fit_kp(ispin, img)%matrix, 0.0_dp)
1038 : END DO
1039 : END DO
1040 : END IF
1041 580 : DO ispin = 1, nspins
1042 12714 : DO img = 1, nimages
1043 12466 : CALL dbcsr_set(matrix_ks(ispin, img)%matrix, 0.0_dp)
1044 : END DO
1045 : END DO
1046 :
1047 744 : ALLOCATE (hf_energy(n_rep_hf))
1048 :
1049 248 : eold = 0.0_dp
1050 :
1051 496 : DO irep = 1, n_rep_hf
1052 :
1053 : ! fetch the correct matrices for normal HFX or ADMM
1054 248 : IF (dft_control%do_admm) THEN
1055 138 : CALL get_admm_env(qs_env%admm_env, matrix_ks_aux_fit_kp=matrix_ks_orb, rho_aux_fit=rho_orb)
1056 : ELSE
1057 110 : CALL get_qs_env(qs_env=qs_env, matrix_ks_kp=matrix_ks_orb, rho=rho_orb)
1058 : END IF
1059 248 : CALL qs_rho_get(rho_struct=rho_orb, rho_ao_kp=rho_ao_orb)
1060 :
1061 : ! Finally the real hfx calulation
1062 : ehfx = 0.0_dp
1063 :
1064 248 : IF (.NOT. x_data(irep, 1)%do_hfx_ri) THEN
1065 0 : CPABORT("Only RI-HFX is implemented for K-points")
1066 : END IF
1067 :
1068 : CALL hfx_ri_update_ks_kp(qs_env, x_data(irep, 1)%ri_data, matrix_ks_orb, ehfx, &
1069 : rho_ao_orb, s_mstruct_changed, nspins, &
1070 248 : x_data(irep, 1)%general_parameter%fraction)
1071 :
1072 248 : IF (calculate_forces) THEN
1073 : !Scale auxiliary density matrix for ADMMP (see Merlot2014) with gsi(ispin) to scale force
1074 46 : IF (dft_control%do_admm) THEN
1075 26 : CALL scale_dm(qs_env, rho_ao_orb, scale_back=.FALSE.)
1076 : END IF
1077 :
1078 : CALL hfx_ri_update_forces_kp(qs_env, x_data(irep, 1)%ri_data, nspins, &
1079 : x_data(irep, 1)%general_parameter%fraction, &
1080 46 : rho_ao_orb, use_virial=use_virial)
1081 :
1082 46 : IF (dft_control%do_admm) THEN
1083 26 : CALL scale_dm(qs_env, rho_ao_orb, scale_back=.TRUE.)
1084 : END IF
1085 : END IF
1086 :
1087 248 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, poisson_env=poisson_env)
1088 248 : eh1 = ehfx - eold
1089 248 : CALL pw_hfx(qs_env, eh1, hfx_sections, poisson_env, auxbas_pw_pool, irep)
1090 744 : eold = ehfx
1091 :
1092 : END DO
1093 :
1094 : ! *** Set the total HFX energy
1095 248 : energy%ex = ehfx
1096 :
1097 : ! *** Add Core-Hamiltonian-Matrix ***
1098 580 : DO ispin = 1, nspins
1099 12714 : DO img = 1, nimages
1100 : CALL dbcsr_add(matrix_ks(ispin, img)%matrix, matrix_h(1, img)%matrix, &
1101 12466 : 1.0_dp, 1.0_dp)
1102 : END DO
1103 : END DO
1104 248 : IF (use_virial .AND. calculate_forces) THEN
1105 130 : virial%pv_exx = virial%pv_exx - virial%pv_fock_4c
1106 130 : virial%pv_virial = virial%pv_virial - virial%pv_fock_4c
1107 10 : virial%pv_calculate = .FALSE.
1108 : END IF
1109 :
1110 : !update the hfx aux_fit matrix
1111 248 : IF (dft_control%do_admm) THEN
1112 300 : DO ispin = 1, nspins
1113 8236 : DO img = 1, nimages
1114 : CALL dbcsr_add(matrix_ks_aux_fit_hfx_kp(ispin, img)%matrix, matrix_ks_aux_fit_kp(ispin, img)%matrix, &
1115 8098 : 0.0_dp, 1.0_dp)
1116 : END DO
1117 : END DO
1118 : END IF
1119 :
1120 248 : CALL timestop(handle)
1121 :
1122 992 : END SUBROUTINE hfx_ks_matrix_kp
1123 :
1124 : ! **************************************************************************************************
1125 : !> \brief Add the hfx contributions to the Hamiltonian
1126 : !>
1127 : !> \param qs_env ...
1128 : !> \param matrix_ks ...
1129 : !> \param rho ...
1130 : !> \param energy ...
1131 : !> \param calculate_forces ...
1132 : !> \param just_energy ...
1133 : !> \param v_rspace_new ...
1134 : !> \param v_tau_rspace ...
1135 : !> \param ext_xc_section ...
1136 : !> \par History
1137 : !> refactoring 03-2011 [MI]
1138 : ! **************************************************************************************************
1139 :
1140 25392 : SUBROUTINE hfx_ks_matrix(qs_env, matrix_ks, rho, energy, calculate_forces, &
1141 : just_energy, v_rspace_new, v_tau_rspace, ext_xc_section)
1142 :
1143 : TYPE(qs_environment_type), POINTER :: qs_env
1144 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks
1145 : TYPE(qs_rho_type), POINTER :: rho
1146 : TYPE(qs_energy_type), POINTER :: energy
1147 : LOGICAL, INTENT(in) :: calculate_forces, just_energy
1148 : TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: v_rspace_new, v_tau_rspace
1149 : TYPE(section_vals_type), OPTIONAL, POINTER :: ext_xc_section
1150 :
1151 : CHARACTER(LEN=*), PARAMETER :: routineN = 'hfx_ks_matrix'
1152 :
1153 : INTEGER :: handle, img, irep, ispin, mspin, &
1154 : n_rep_hf, nimages, ns, nspins
1155 : LOGICAL :: distribute_fock_matrix, &
1156 : do_adiabatic_rescaling, &
1157 : hfx_treat_lsd_in_core, &
1158 : s_mstruct_changed, use_virial
1159 : REAL(dp) :: eh1, ehfx, ehfxrt, eold
1160 25392 : REAL(dp), ALLOCATABLE, DIMENSION(:) :: hf_energy
1161 25392 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks_1d, matrix_ks_aux_fit, &
1162 25392 : matrix_ks_aux_fit_hfx, matrix_ks_aux_fit_im, matrix_ks_im, rho_ao_1d, rho_ao_resp
1163 25392 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_h, matrix_h_im, matrix_ks_orb, &
1164 25392 : rho_ao_orb
1165 : TYPE(dft_control_type), POINTER :: dft_control
1166 25392 : TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data
1167 25392 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mo_array
1168 : TYPE(mp_para_env_type), POINTER :: para_env
1169 : TYPE(pw_env_type), POINTER :: pw_env
1170 : TYPE(pw_poisson_type), POINTER :: poisson_env
1171 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1172 : TYPE(qs_rho_type), POINTER :: rho_orb
1173 : TYPE(rt_prop_type), POINTER :: rtp
1174 : TYPE(section_vals_type), POINTER :: adiabatic_rescaling_section, &
1175 : hfx_sections, input
1176 : TYPE(virial_type), POINTER :: virial
1177 :
1178 25392 : CALL timeset(routineN, handle)
1179 :
1180 25392 : NULLIFY (auxbas_pw_pool, dft_control, hfx_sections, input, &
1181 25392 : para_env, poisson_env, pw_env, virial, matrix_ks_im, &
1182 25392 : matrix_ks_orb, rho_ao_orb, matrix_h, matrix_h_im, matrix_ks_aux_fit, &
1183 25392 : matrix_ks_aux_fit_im, matrix_ks_aux_fit_hfx)
1184 :
1185 : CALL get_qs_env(qs_env=qs_env, &
1186 : dft_control=dft_control, &
1187 : input=input, &
1188 : matrix_h_kp=matrix_h, &
1189 : matrix_h_im_kp=matrix_h_im, &
1190 : para_env=para_env, &
1191 : pw_env=pw_env, &
1192 : virial=virial, &
1193 : matrix_ks_im=matrix_ks_im, &
1194 : s_mstruct_changed=s_mstruct_changed, &
1195 25392 : x_data=x_data)
1196 :
1197 25392 : IF (dft_control%do_admm) THEN
1198 : CALL get_admm_env(qs_env%admm_env, mos_aux_fit=mo_array, matrix_ks_aux_fit=matrix_ks_aux_fit, &
1199 11170 : matrix_ks_aux_fit_im=matrix_ks_aux_fit_im, matrix_ks_aux_fit_hfx=matrix_ks_aux_fit_hfx)
1200 : ELSE
1201 14222 : CALL get_qs_env(qs_env=qs_env, mos=mo_array)
1202 : END IF
1203 :
1204 25392 : nspins = dft_control%nspins
1205 25392 : nimages = dft_control%nimages
1206 :
1207 25392 : use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
1208 :
1209 25600 : IF (use_virial .AND. calculate_forces) virial%pv_fock_4c = 0.0_dp
1210 :
1211 25392 : hfx_sections => section_vals_get_subs_vals(input, "DFT%XC%HF")
1212 25392 : IF (PRESENT(ext_xc_section)) hfx_sections => section_vals_get_subs_vals(ext_xc_section, "HF")
1213 :
1214 25392 : CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf)
1215 : CALL section_vals_val_get(hfx_sections, "TREAT_LSD_IN_CORE", l_val=hfx_treat_lsd_in_core, &
1216 25392 : i_rep_section=1)
1217 25392 : adiabatic_rescaling_section => section_vals_get_subs_vals(input, "DFT%XC%ADIABATIC_RESCALING")
1218 25392 : CALL section_vals_get(adiabatic_rescaling_section, explicit=do_adiabatic_rescaling)
1219 :
1220 : ! *** Initialize the auxiliary ks matrix to zero if required
1221 25392 : IF (dft_control%do_admm) THEN
1222 24648 : DO ispin = 1, nspins
1223 24648 : CALL dbcsr_set(matrix_ks_aux_fit(ispin)%matrix, 0.0_dp)
1224 : END DO
1225 : END IF
1226 56242 : DO ispin = 1, nspins
1227 87092 : DO img = 1, nimages
1228 61700 : CALL dbcsr_set(matrix_ks(ispin, img)%matrix, 0.0_dp)
1229 : END DO
1230 : END DO
1231 :
1232 25392 : CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf)
1233 :
1234 76176 : ALLOCATE (hf_energy(n_rep_hf))
1235 :
1236 25392 : eold = 0.0_dp
1237 :
1238 50840 : DO irep = 1, n_rep_hf
1239 : ! Remember: Vhfx is added, energy is calclulated from total Vhfx,
1240 : ! so energy of last iteration is correct
1241 :
1242 25448 : IF (do_adiabatic_rescaling .AND. hfx_treat_lsd_in_core) &
1243 0 : CPABORT("HFX_TREAT_LSD_IN_CORE not implemented for adiabatically rescaled hybrids")
1244 : ! everything is calculated with adiabatic rescaling but the potential is not added in a first step
1245 25448 : distribute_fock_matrix = .NOT. do_adiabatic_rescaling
1246 :
1247 25448 : mspin = 1
1248 25448 : IF (hfx_treat_lsd_in_core) mspin = nspins
1249 :
1250 : ! fetch the correct matrices for normal HFX or ADMM
1251 25448 : IF (dft_control%do_admm) THEN
1252 11170 : CALL get_admm_env(qs_env%admm_env, matrix_ks_aux_fit=matrix_ks_1d, rho_aux_fit=rho_orb)
1253 11170 : ns = SIZE(matrix_ks_1d)
1254 11170 : matrix_ks_orb(1:ns, 1:1) => matrix_ks_1d(1:ns)
1255 : ELSE
1256 14278 : CALL get_qs_env(qs_env=qs_env, matrix_ks_kp=matrix_ks_orb, rho=rho_orb)
1257 : END IF
1258 25448 : CALL qs_rho_get(rho_struct=rho_orb, rho_ao_kp=rho_ao_orb)
1259 : ! Finally the real hfx calulation
1260 25448 : ehfx = 0.0_dp
1261 :
1262 25448 : IF (x_data(irep, 1)%do_hfx_ri) THEN
1263 :
1264 : CALL hfx_ri_update_ks(qs_env, x_data(irep, 1)%ri_data, matrix_ks_orb, ehfx, &
1265 : mo_array, rho_ao_orb, &
1266 : s_mstruct_changed, nspins, &
1267 1368 : x_data(irep, 1)%general_parameter%fraction)
1268 1368 : IF (dft_control%do_admm) THEN
1269 : !for ADMMS, we need the exchange matrix k(d) for both spins
1270 382 : DO ispin = 1, nspins
1271 : CALL dbcsr_copy(matrix_ks_aux_fit_hfx(ispin)%matrix, matrix_ks_orb(ispin, 1)%matrix, &
1272 382 : name="HF exch. part of matrix_ks_aux_fit for ADMMS")
1273 : END DO
1274 : END IF
1275 :
1276 : ELSE
1277 :
1278 48172 : DO ispin = 1, mspin
1279 : CALL integrate_four_center(qs_env, x_data, matrix_ks_orb, eh1, rho_ao_orb, hfx_sections, &
1280 : para_env, s_mstruct_changed, irep, distribute_fock_matrix, &
1281 24092 : ispin=ispin)
1282 48172 : ehfx = ehfx + eh1
1283 : END DO
1284 : END IF
1285 :
1286 25448 : IF (calculate_forces .AND. .NOT. do_adiabatic_rescaling) THEN
1287 : !Scale auxiliary density matrix for ADMMP (see Merlot2014) with gsi(ispin) to scale force
1288 728 : IF (dft_control%do_admm) THEN
1289 238 : CALL scale_dm(qs_env, rho_ao_orb, scale_back=.FALSE.)
1290 : END IF
1291 728 : NULLIFY (rho_ao_resp)
1292 :
1293 728 : IF (x_data(irep, 1)%do_hfx_ri) THEN
1294 :
1295 : CALL hfx_ri_update_forces(qs_env, x_data(irep, 1)%ri_data, nspins, &
1296 : x_data(irep, 1)%general_parameter%fraction, &
1297 : rho_ao=rho_ao_orb, mos=mo_array, &
1298 : rho_ao_resp=rho_ao_resp, &
1299 50 : use_virial=use_virial)
1300 :
1301 : ELSE
1302 :
1303 : CALL derivatives_four_center(qs_env, rho_ao_orb, rho_ao_resp, hfx_sections, &
1304 678 : para_env, irep, use_virial)
1305 :
1306 : END IF
1307 :
1308 : !Scale auxiliary density matrix for ADMMP back with 1/gsi(ispin)
1309 728 : IF (dft_control%do_admm) THEN
1310 238 : CALL scale_dm(qs_env, rho_ao_orb, scale_back=.TRUE.)
1311 : END IF
1312 : END IF
1313 :
1314 : !! If required, the calculation of the forces will be done later with adiabatic rescaling
1315 25448 : IF (do_adiabatic_rescaling) hf_energy(irep) = ehfx
1316 :
1317 : ! special case RTP/EMD we have a full complex density and HFX has a contribution from the imaginary part
1318 25448 : ehfxrt = 0.0_dp
1319 25448 : IF (qs_env%run_rtp) THEN
1320 :
1321 414 : CALL get_qs_env(qs_env=qs_env, rtp=rtp)
1322 860 : DO ispin = 1, nspins
1323 860 : CALL dbcsr_set(matrix_ks_im(ispin)%matrix, 0.0_dp)
1324 : END DO
1325 414 : IF (dft_control%do_admm) THEN
1326 : ! matrix_ks_orb => matrix_ks_aux_fit_im
1327 76 : ns = SIZE(matrix_ks_aux_fit_im)
1328 76 : matrix_ks_orb(1:ns, 1:1) => matrix_ks_aux_fit_im(1:ns)
1329 152 : DO ispin = 1, nspins
1330 152 : CALL dbcsr_set(matrix_ks_aux_fit_im(ispin)%matrix, 0.0_dp)
1331 : END DO
1332 : ELSE
1333 : ! matrix_ks_orb => matrix_ks_im
1334 338 : ns = SIZE(matrix_ks_im)
1335 338 : matrix_ks_orb(1:ns, 1:1) => matrix_ks_im(1:ns)
1336 : END IF
1337 :
1338 414 : CALL qs_rho_get(rho_orb, rho_ao_im=rho_ao_1d)
1339 414 : ns = SIZE(rho_ao_1d)
1340 414 : rho_ao_orb(1:ns, 1:1) => rho_ao_1d(1:ns)
1341 :
1342 414 : ehfxrt = 0.0_dp
1343 :
1344 414 : IF (x_data(irep, 1)%do_hfx_ri) THEN
1345 : CALL hfx_ri_update_ks(qs_env, x_data(irep, 1)%ri_data, matrix_ks_orb, ehfx, &
1346 : mo_array, rho_ao_orb, &
1347 : .FALSE., nspins, &
1348 0 : x_data(irep, 1)%general_parameter%fraction)
1349 0 : IF (dft_control%do_admm) THEN
1350 : !for ADMMS, we need the exchange matrix k(d) for both spins
1351 0 : DO ispin = 1, nspins
1352 : CALL dbcsr_copy(matrix_ks_aux_fit_hfx(ispin)%matrix, matrix_ks_orb(ispin, 1)%matrix, &
1353 0 : name="HF exch. part of matrix_ks_aux_fit for ADMMS")
1354 : END DO
1355 : END IF
1356 :
1357 : ELSE
1358 828 : DO ispin = 1, mspin
1359 : CALL integrate_four_center(qs_env, x_data, matrix_ks_orb, eh1, rho_ao_orb, hfx_sections, &
1360 : para_env, .FALSE., irep, distribute_fock_matrix, &
1361 414 : ispin=ispin)
1362 828 : ehfxrt = ehfxrt + eh1
1363 : END DO
1364 : END IF
1365 :
1366 414 : IF (calculate_forces .AND. .NOT. do_adiabatic_rescaling) THEN
1367 232 : NULLIFY (rho_ao_resp)
1368 :
1369 232 : IF (x_data(irep, 1)%do_hfx_ri) THEN
1370 :
1371 : CALL hfx_ri_update_forces(qs_env, x_data(irep, 1)%ri_data, nspins, &
1372 : x_data(irep, 1)%general_parameter%fraction, &
1373 : rho_ao=rho_ao_orb, mos=mo_array, &
1374 0 : use_virial=use_virial)
1375 :
1376 : ELSE
1377 : CALL derivatives_four_center(qs_env, rho_ao_orb, rho_ao_resp, hfx_sections, &
1378 232 : para_env, irep, use_virial)
1379 : END IF
1380 : END IF
1381 :
1382 : !! If required, the calculation of the forces will be done later with adiabatic rescaling
1383 414 : IF (do_adiabatic_rescaling) hf_energy(irep) = ehfx + ehfxrt
1384 :
1385 414 : IF (dft_control%rtp_control%velocity_gauge) THEN
1386 0 : CPASSERT(ASSOCIATED(matrix_h_im))
1387 0 : DO ispin = 1, nspins
1388 : CALL dbcsr_add(matrix_ks_im(ispin)%matrix, matrix_h_im(1, 1)%matrix, &
1389 0 : 1.0_dp, 1.0_dp)
1390 : END DO
1391 : END IF
1392 :
1393 : END IF
1394 :
1395 50840 : IF (.NOT. qs_env%run_rtp) THEN
1396 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
1397 25034 : poisson_env=poisson_env)
1398 25034 : eh1 = ehfx - eold
1399 25034 : CALL pw_hfx(qs_env, eh1, hfx_sections, poisson_env, auxbas_pw_pool, irep)
1400 25034 : eold = ehfx
1401 : END IF
1402 :
1403 : END DO
1404 :
1405 : ! *** Set the total HFX energy
1406 25392 : energy%ex = ehfx + ehfxrt
1407 :
1408 : ! *** Add Core-Hamiltonian-Matrix ***
1409 56242 : DO ispin = 1, nspins
1410 87092 : DO img = 1, nimages
1411 : CALL dbcsr_add(matrix_ks(ispin, img)%matrix, matrix_h(1, img)%matrix, &
1412 61700 : 1.0_dp, 1.0_dp)
1413 : END DO
1414 : END DO
1415 25392 : IF (use_virial .AND. calculate_forces) THEN
1416 208 : virial%pv_exx = virial%pv_exx - virial%pv_fock_4c
1417 208 : virial%pv_virial = virial%pv_virial - virial%pv_fock_4c
1418 16 : virial%pv_calculate = .FALSE.
1419 : END IF
1420 :
1421 : !! If we perform adiabatic rescaling we are now able to rescale the xc-potential
1422 25392 : IF (do_adiabatic_rescaling) THEN
1423 : CALL rescale_xc_potential(qs_env, matrix_ks, rho, energy, v_rspace_new, v_tau_rspace, &
1424 44 : hf_energy, just_energy, calculate_forces, use_virial)
1425 : END IF ! do_adiabatic_rescaling
1426 :
1427 : !update the hfx aux_fit matrixIF (dft_control%do_admm) THEN
1428 25392 : IF (dft_control%do_admm) THEN
1429 24648 : DO ispin = 1, nspins
1430 : CALL dbcsr_add(matrix_ks_aux_fit_hfx(ispin)%matrix, matrix_ks_aux_fit(ispin)%matrix, &
1431 24648 : 0.0_dp, 1.0_dp)
1432 : END DO
1433 : END IF
1434 :
1435 25392 : CALL timestop(handle)
1436 :
1437 126960 : END SUBROUTINE hfx_ks_matrix
1438 :
1439 : ! **************************************************************************************************
1440 : !> \brief This routine modifies the xc section depending on the potential type
1441 : !> used for the HF exchange and the resulting correction term. Currently
1442 : !> three types of corrections are implemented:
1443 : !>
1444 : !> coulomb: Ex,hf = Ex,hf' + (PBEx-PBEx')
1445 : !> shortrange: Ex,hf = Ex,hf' + (XWPBEX-XWPBEX')
1446 : !> truncated: Ex,hf = Ex,hf' + ( (XWPBEX0-PBE_HOLE_TC_LR) -(XWPBEX0-PBE_HOLE_TC_LR)' )
1447 : !>
1448 : !> with ' denoting the auxiliary basis set and
1449 : !>
1450 : !> PBEx: PBE exchange functional
1451 : !> XWPBEX: PBE exchange hole for short-range potential (erfc(omega*r)/r)
1452 : !> XWPBEX0: PBE exchange hole for standard coulomb potential
1453 : !> PBE_HOLE_TC_LR: PBE exchange hole for longrange truncated coulomb potential
1454 : !>
1455 : !> Above explanation is correct for the deafult case. If a specific functional is requested
1456 : !> for the correction term (cfun), we get
1457 : !> Ex,hf = Ex,hf' + (cfun-cfun')
1458 : !> for all cases of operators.
1459 : !>
1460 : !> \param x_data ...
1461 : !> \param xc_section the original xc_section
1462 : !> \param admm_env the ADMM environment
1463 : !> \par History
1464 : !> 12.2009 created [Manuel Guidon]
1465 : !> 05.2021 simplify for case of no correction [JGH]
1466 : !> \author Manuel Guidon
1467 : ! **************************************************************************************************
1468 488 : SUBROUTINE create_admm_xc_section(x_data, xc_section, admm_env)
1469 : TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data
1470 : TYPE(section_vals_type), POINTER :: xc_section
1471 : TYPE(admm_type), POINTER :: admm_env
1472 :
1473 : LOGICAL, PARAMETER :: debug_functional = .FALSE.
1474 : #if defined (__LIBXC)
1475 : REAL(KIND=dp), PARAMETER :: x_factor_c = 0.930525736349100025_dp
1476 : #endif
1477 :
1478 : CHARACTER(LEN=20) :: name_x_func
1479 : INTEGER :: hfx_potential_type, ifun, iounit, nfun
1480 : LOGICAL :: funct_found
1481 : REAL(dp) :: cutoff_radius, hfx_fraction, omega, &
1482 : scale_coulomb, scale_longrange, scale_x
1483 : TYPE(cp_logger_type), POINTER :: logger
1484 : TYPE(section_vals_type), POINTER :: xc_fun, xc_fun_section
1485 :
1486 488 : logger => cp_get_default_logger()
1487 488 : NULLIFY (admm_env%xc_section_aux, admm_env%xc_section_primary)
1488 :
1489 : !! ** Duplicate existing xc-section
1490 488 : CALL section_vals_duplicate(xc_section, admm_env%xc_section_aux)
1491 488 : CALL section_vals_duplicate(xc_section, admm_env%xc_section_primary)
1492 : !** Now modify the auxiliary basis
1493 : !** First remove all functionals
1494 488 : xc_fun_section => section_vals_get_subs_vals(admm_env%xc_section_aux, "XC_FUNCTIONAL")
1495 :
1496 : !* Overwrite possible shortcut
1497 : CALL section_vals_val_set(xc_fun_section, "_SECTION_PARAMETERS_", &
1498 488 : i_val=xc_funct_no_shortcut)
1499 :
1500 : !** Get number of Functionals in the list
1501 488 : ifun = 0
1502 488 : nfun = 0
1503 392 : DO
1504 880 : ifun = ifun + 1
1505 880 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1506 880 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1507 392 : nfun = nfun + 1
1508 : END DO
1509 :
1510 : ifun = 0
1511 880 : DO ifun = 1, nfun
1512 392 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=1)
1513 392 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1514 880 : CALL section_vals_remove_values(xc_fun)
1515 : END DO
1516 :
1517 488 : IF (ASSOCIATED(x_data)) THEN
1518 480 : hfx_potential_type = x_data(1, 1)%potential_parameter%potential_type
1519 480 : hfx_fraction = x_data(1, 1)%general_parameter%fraction
1520 : ELSE
1521 8 : CPWARN("ADMM requested without a DFT%XC%HF section. It will be ignored for the SCF.")
1522 8 : admm_env%aux_exch_func = do_admm_aux_exch_func_none
1523 : END IF
1524 :
1525 : !in case of no admm exchange corr., no auxiliary exchange functional needed
1526 488 : IF (admm_env%aux_exch_func == do_admm_aux_exch_func_none) THEN
1527 : CALL section_vals_val_set(xc_fun_section, "_SECTION_PARAMETERS_", &
1528 100 : i_val=xc_none)
1529 : hfx_fraction = 0.0_dp
1530 : ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_default) THEN
1531 : ! default PBE Functional
1532 : !! ** Add functionals evaluated with auxiliary basis
1533 184 : SELECT CASE (hfx_potential_type)
1534 : CASE (do_potential_coulomb)
1535 : CALL section_vals_val_set(xc_fun_section, "PBE%_SECTION_PARAMETERS_", &
1536 184 : l_val=.TRUE.)
1537 : CALL section_vals_val_set(xc_fun_section, "PBE%SCALE_X", &
1538 184 : r_val=-hfx_fraction)
1539 : CALL section_vals_val_set(xc_fun_section, "PBE%SCALE_C", &
1540 184 : r_val=0.0_dp)
1541 : CASE (do_potential_short)
1542 6 : omega = x_data(1, 1)%potential_parameter%omega
1543 : CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1544 6 : l_val=.TRUE.)
1545 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1546 6 : r_val=-hfx_fraction)
1547 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1548 6 : r_val=0.0_dp)
1549 : CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1550 6 : r_val=omega)
1551 : CASE (do_potential_truncated)
1552 42 : cutoff_radius = x_data(1, 1)%potential_parameter%cutoff_radius
1553 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%_SECTION_PARAMETERS_", &
1554 42 : l_val=.TRUE.)
1555 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1556 42 : r_val=hfx_fraction)
1557 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
1558 42 : r_val=cutoff_radius)
1559 : CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1560 42 : l_val=.TRUE.)
1561 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1562 42 : r_val=0.0_dp)
1563 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1564 42 : r_val=-hfx_fraction)
1565 : CASE (do_potential_long)
1566 2 : omega = x_data(1, 1)%potential_parameter%omega
1567 : CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1568 2 : l_val=.TRUE.)
1569 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1570 2 : r_val=hfx_fraction)
1571 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1572 2 : r_val=-hfx_fraction)
1573 : CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1574 2 : r_val=omega)
1575 : CASE (do_potential_mix_cl)
1576 2 : omega = x_data(1, 1)%potential_parameter%omega
1577 2 : scale_coulomb = x_data(1, 1)%potential_parameter%scale_coulomb
1578 2 : scale_longrange = x_data(1, 1)%potential_parameter%scale_longrange
1579 : CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1580 2 : l_val=.TRUE.)
1581 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1582 2 : r_val=hfx_fraction*scale_longrange)
1583 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1584 2 : r_val=-hfx_fraction*(scale_longrange + scale_coulomb))
1585 : CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1586 2 : r_val=omega)
1587 : CASE (do_potential_mix_cl_trunc)
1588 2 : omega = x_data(1, 1)%potential_parameter%omega
1589 2 : cutoff_radius = x_data(1, 1)%potential_parameter%cutoff_radius
1590 2 : scale_coulomb = x_data(1, 1)%potential_parameter%scale_coulomb
1591 2 : scale_longrange = x_data(1, 1)%potential_parameter%scale_longrange
1592 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%_SECTION_PARAMETERS_", &
1593 2 : l_val=.TRUE.)
1594 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1595 2 : r_val=hfx_fraction*(scale_longrange + scale_coulomb))
1596 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
1597 2 : r_val=cutoff_radius)
1598 : CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1599 2 : l_val=.TRUE.)
1600 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1601 2 : r_val=hfx_fraction*scale_longrange)
1602 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1603 2 : r_val=-hfx_fraction*(scale_longrange + scale_coulomb))
1604 : CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1605 2 : r_val=omega)
1606 : CASE DEFAULT
1607 238 : CPABORT("Unknown potential operator!")
1608 : END SELECT
1609 :
1610 : !** Now modify the functionals for the primary basis
1611 238 : xc_fun_section => section_vals_get_subs_vals(admm_env%xc_section_primary, "XC_FUNCTIONAL")
1612 : !* Overwrite possible shortcut
1613 : CALL section_vals_val_set(xc_fun_section, "_SECTION_PARAMETERS_", &
1614 238 : i_val=xc_funct_no_shortcut)
1615 :
1616 184 : SELECT CASE (hfx_potential_type)
1617 : CASE (do_potential_coulomb)
1618 184 : ifun = 0
1619 184 : funct_found = .FALSE.
1620 : DO
1621 338 : ifun = ifun + 1
1622 338 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1623 338 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1624 338 : IF (xc_fun%section%name == "PBE") THEN
1625 148 : funct_found = .TRUE.
1626 : END IF
1627 : END DO
1628 184 : IF (.NOT. funct_found) THEN
1629 : CALL section_vals_val_set(xc_fun_section, "PBE%_SECTION_PARAMETERS_", &
1630 36 : l_val=.TRUE.)
1631 : CALL section_vals_val_set(xc_fun_section, "PBE%SCALE_X", &
1632 36 : r_val=hfx_fraction)
1633 : CALL section_vals_val_set(xc_fun_section, "PBE%SCALE_C", &
1634 36 : r_val=0.0_dp)
1635 : ELSE
1636 : CALL section_vals_val_get(xc_fun_section, "PBE%SCALE_X", &
1637 148 : r_val=scale_x)
1638 148 : scale_x = scale_x + hfx_fraction
1639 : CALL section_vals_val_set(xc_fun_section, "PBE%SCALE_X", &
1640 148 : r_val=scale_x)
1641 : END IF
1642 : CASE (do_potential_short)
1643 6 : omega = x_data(1, 1)%potential_parameter%omega
1644 6 : ifun = 0
1645 6 : funct_found = .FALSE.
1646 : DO
1647 18 : ifun = ifun + 1
1648 18 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1649 18 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1650 18 : IF (xc_fun%section%name == "XWPBE") THEN
1651 6 : funct_found = .TRUE.
1652 : END IF
1653 : END DO
1654 6 : IF (.NOT. funct_found) THEN
1655 : CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1656 0 : l_val=.TRUE.)
1657 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1658 0 : r_val=hfx_fraction)
1659 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1660 0 : r_val=0.0_dp)
1661 : CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1662 0 : r_val=omega)
1663 : ELSE
1664 : CALL section_vals_val_get(xc_fun_section, "XWPBE%SCALE_X", &
1665 6 : r_val=scale_x)
1666 6 : scale_x = scale_x + hfx_fraction
1667 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1668 6 : r_val=scale_x)
1669 : END IF
1670 : CASE (do_potential_long)
1671 2 : omega = x_data(1, 1)%potential_parameter%omega
1672 2 : ifun = 0
1673 2 : funct_found = .FALSE.
1674 : DO
1675 10 : ifun = ifun + 1
1676 10 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1677 10 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1678 10 : IF (xc_fun%section%name == "XWPBE") THEN
1679 0 : funct_found = .TRUE.
1680 : END IF
1681 : END DO
1682 2 : IF (.NOT. funct_found) THEN
1683 : CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1684 2 : l_val=.TRUE.)
1685 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1686 2 : r_val=-hfx_fraction)
1687 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1688 2 : r_val=hfx_fraction)
1689 : CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1690 2 : r_val=omega)
1691 : ELSE
1692 : CALL section_vals_val_get(xc_fun_section, "XWPBE%SCALE_X", &
1693 0 : r_val=scale_x)
1694 0 : scale_x = scale_x - hfx_fraction
1695 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1696 0 : r_val=scale_x)
1697 : CALL section_vals_val_get(xc_fun_section, "XWPBE%SCALE_X0", &
1698 0 : r_val=scale_x)
1699 0 : scale_x = scale_x + hfx_fraction
1700 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1701 0 : r_val=scale_x)
1702 :
1703 : CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1704 0 : r_val=omega)
1705 : END IF
1706 : CASE (do_potential_truncated)
1707 42 : cutoff_radius = x_data(1, 1)%potential_parameter%cutoff_radius
1708 42 : ifun = 0
1709 42 : funct_found = .FALSE.
1710 : DO
1711 62 : ifun = ifun + 1
1712 62 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1713 62 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1714 62 : IF (xc_fun%section%name == "PBE_HOLE_T_C_LR") THEN
1715 0 : funct_found = .TRUE.
1716 : END IF
1717 : END DO
1718 42 : IF (.NOT. funct_found) THEN
1719 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%_SECTION_PARAMETERS_", &
1720 42 : l_val=.TRUE.)
1721 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1722 42 : r_val=-hfx_fraction)
1723 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
1724 42 : r_val=cutoff_radius)
1725 : ELSE
1726 : CALL section_vals_val_get(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1727 0 : r_val=scale_x)
1728 0 : scale_x = scale_x - hfx_fraction
1729 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1730 0 : r_val=scale_x)
1731 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
1732 0 : r_val=cutoff_radius)
1733 : END IF
1734 42 : ifun = 0
1735 42 : funct_found = .FALSE.
1736 : DO
1737 104 : ifun = ifun + 1
1738 104 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1739 104 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1740 104 : IF (xc_fun%section%name == "XWPBE") THEN
1741 0 : funct_found = .TRUE.
1742 : END IF
1743 : END DO
1744 42 : IF (.NOT. funct_found) THEN
1745 : CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1746 42 : l_val=.TRUE.)
1747 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1748 42 : r_val=hfx_fraction)
1749 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1750 42 : r_val=0.0_dp)
1751 :
1752 : ELSE
1753 : CALL section_vals_val_get(xc_fun_section, "XWPBE%SCALE_X0", &
1754 0 : r_val=scale_x)
1755 0 : scale_x = scale_x + hfx_fraction
1756 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1757 0 : r_val=scale_x)
1758 : END IF
1759 : CASE (do_potential_mix_cl_trunc)
1760 2 : cutoff_radius = x_data(1, 1)%potential_parameter%cutoff_radius
1761 2 : omega = x_data(1, 1)%potential_parameter%omega
1762 2 : scale_coulomb = x_data(1, 1)%potential_parameter%scale_coulomb
1763 2 : scale_longrange = x_data(1, 1)%potential_parameter%scale_longrange
1764 2 : ifun = 0
1765 2 : funct_found = .FALSE.
1766 : DO
1767 6 : ifun = ifun + 1
1768 6 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1769 6 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1770 6 : IF (xc_fun%section%name == "PBE_HOLE_T_C_LR") THEN
1771 0 : funct_found = .TRUE.
1772 : END IF
1773 : END DO
1774 2 : IF (.NOT. funct_found) THEN
1775 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%_SECTION_PARAMETERS_", &
1776 2 : l_val=.TRUE.)
1777 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1778 2 : r_val=-hfx_fraction*(scale_coulomb + scale_longrange))
1779 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
1780 2 : r_val=cutoff_radius)
1781 :
1782 : ELSE
1783 : CALL section_vals_val_get(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1784 0 : r_val=scale_x)
1785 0 : scale_x = scale_x - hfx_fraction*(scale_coulomb + scale_longrange)
1786 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1787 0 : r_val=scale_x)
1788 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
1789 0 : r_val=cutoff_radius)
1790 : END IF
1791 2 : ifun = 0
1792 2 : funct_found = .FALSE.
1793 : DO
1794 8 : ifun = ifun + 1
1795 8 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1796 8 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1797 8 : IF (xc_fun%section%name == "XWPBE") THEN
1798 2 : funct_found = .TRUE.
1799 : END IF
1800 : END DO
1801 2 : IF (.NOT. funct_found) THEN
1802 : CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1803 0 : l_val=.TRUE.)
1804 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1805 0 : r_val=hfx_fraction*(scale_coulomb + scale_longrange))
1806 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1807 0 : r_val=-hfx_fraction*scale_longrange)
1808 : CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1809 0 : r_val=omega)
1810 :
1811 : ELSE
1812 : CALL section_vals_val_get(xc_fun_section, "XWPBE%SCALE_X0", &
1813 2 : r_val=scale_x)
1814 2 : scale_x = scale_x + hfx_fraction*(scale_coulomb + scale_longrange)
1815 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1816 2 : r_val=scale_x)
1817 : CALL section_vals_val_get(xc_fun_section, "XWPBE%SCALE_X", &
1818 2 : r_val=scale_x)
1819 2 : scale_x = scale_x - hfx_fraction*scale_longrange
1820 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1821 2 : r_val=scale_x)
1822 :
1823 : CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1824 2 : r_val=omega)
1825 : END IF
1826 : CASE (do_potential_mix_cl)
1827 2 : omega = x_data(1, 1)%potential_parameter%omega
1828 2 : scale_coulomb = x_data(1, 1)%potential_parameter%scale_coulomb
1829 2 : scale_longrange = x_data(1, 1)%potential_parameter%scale_longrange
1830 2 : ifun = 0
1831 2 : funct_found = .FALSE.
1832 : DO
1833 6 : ifun = ifun + 1
1834 6 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1835 6 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1836 6 : IF (xc_fun%section%name == "XWPBE") THEN
1837 2 : funct_found = .TRUE.
1838 : END IF
1839 : END DO
1840 240 : IF (.NOT. funct_found) THEN
1841 : CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1842 0 : l_val=.TRUE.)
1843 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1844 0 : r_val=hfx_fraction*(scale_coulomb + scale_longrange))
1845 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1846 0 : r_val=-hfx_fraction*scale_longrange)
1847 : CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1848 0 : r_val=omega)
1849 :
1850 : ELSE
1851 : CALL section_vals_val_get(xc_fun_section, "XWPBE%SCALE_X0", &
1852 2 : r_val=scale_x)
1853 2 : scale_x = scale_x + hfx_fraction*(scale_coulomb + scale_longrange)
1854 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1855 2 : r_val=scale_x)
1856 :
1857 : CALL section_vals_val_get(xc_fun_section, "XWPBE%SCALE_X", &
1858 2 : r_val=scale_x)
1859 2 : scale_x = scale_x - hfx_fraction*scale_longrange
1860 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1861 2 : r_val=scale_x)
1862 :
1863 : CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1864 2 : r_val=omega)
1865 : END IF
1866 : END SELECT
1867 : ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_default_libxc) THEN
1868 : ! default PBE Functional
1869 : !! ** Add functionals evaluated with auxiliary basis
1870 : #if defined (__LIBXC)
1871 2 : SELECT CASE (hfx_potential_type)
1872 : CASE (do_potential_coulomb)
1873 : CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
1874 2 : l_val=.TRUE.)
1875 : CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
1876 2 : r_val=-hfx_fraction)
1877 : CASE (do_potential_short)
1878 2 : omega = x_data(1, 1)%potential_parameter%omega
1879 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
1880 2 : l_val=.TRUE.)
1881 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
1882 2 : r_val=-hfx_fraction)
1883 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
1884 2 : r_val=omega)
1885 : CASE (do_potential_truncated)
1886 0 : cutoff_radius = x_data(1, 1)%potential_parameter%cutoff_radius
1887 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%_SECTION_PARAMETERS_", &
1888 0 : l_val=.TRUE.)
1889 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1890 0 : r_val=hfx_fraction)
1891 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
1892 0 : r_val=cutoff_radius)
1893 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
1894 0 : l_val=.TRUE.)
1895 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
1896 0 : r_val=-hfx_fraction)
1897 : CASE (do_potential_long)
1898 2 : omega = x_data(1, 1)%potential_parameter%omega
1899 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
1900 2 : l_val=.TRUE.)
1901 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
1902 2 : r_val=hfx_fraction)
1903 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
1904 2 : r_val=omega)
1905 : CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
1906 2 : l_val=.TRUE.)
1907 : CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
1908 2 : r_val=-hfx_fraction)
1909 : CASE (do_potential_mix_cl)
1910 2 : omega = x_data(1, 1)%potential_parameter%omega
1911 2 : scale_coulomb = x_data(1, 1)%potential_parameter%scale_coulomb
1912 2 : scale_longrange = x_data(1, 1)%potential_parameter%scale_longrange
1913 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
1914 2 : l_val=.TRUE.)
1915 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
1916 2 : r_val=hfx_fraction*scale_longrange)
1917 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
1918 2 : r_val=omega)
1919 : CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
1920 2 : l_val=.TRUE.)
1921 : CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
1922 2 : r_val=-hfx_fraction*(scale_longrange + scale_coulomb))
1923 : CASE (do_potential_mix_cl_trunc)
1924 2 : omega = x_data(1, 1)%potential_parameter%omega
1925 2 : cutoff_radius = x_data(1, 1)%potential_parameter%cutoff_radius
1926 2 : scale_coulomb = x_data(1, 1)%potential_parameter%scale_coulomb
1927 2 : scale_longrange = x_data(1, 1)%potential_parameter%scale_longrange
1928 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%_SECTION_PARAMETERS_", &
1929 2 : l_val=.TRUE.)
1930 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1931 2 : r_val=hfx_fraction*(scale_longrange + scale_coulomb))
1932 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
1933 2 : r_val=cutoff_radius)
1934 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
1935 2 : l_val=.TRUE.)
1936 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
1937 2 : r_val=hfx_fraction*scale_longrange)
1938 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
1939 2 : r_val=omega)
1940 : CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
1941 2 : l_val=.TRUE.)
1942 : CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
1943 2 : r_val=-hfx_fraction*(scale_longrange + scale_coulomb))
1944 : CASE DEFAULT
1945 10 : CPABORT("Unknown potential operator!")
1946 : END SELECT
1947 :
1948 : !** Now modify the functionals for the primary basis
1949 10 : xc_fun_section => section_vals_get_subs_vals(admm_env%xc_section_primary, "XC_FUNCTIONAL")
1950 : !* Overwrite possible shortcut
1951 : CALL section_vals_val_set(xc_fun_section, "_SECTION_PARAMETERS_", &
1952 10 : i_val=xc_funct_no_shortcut)
1953 :
1954 2 : SELECT CASE (hfx_potential_type)
1955 : CASE (do_potential_coulomb)
1956 2 : ifun = 0
1957 2 : funct_found = .FALSE.
1958 : DO
1959 4 : ifun = ifun + 1
1960 4 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1961 4 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1962 4 : IF (xc_fun%section%name == "GGA_X_PBE") THEN
1963 0 : funct_found = .TRUE.
1964 : END IF
1965 : END DO
1966 2 : IF (.NOT. funct_found) THEN
1967 : CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
1968 2 : l_val=.TRUE.)
1969 : CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
1970 2 : r_val=hfx_fraction)
1971 : ELSE
1972 : CALL section_vals_val_get(xc_fun_section, "GGA_X_PBE%SCALE", &
1973 0 : r_val=scale_x)
1974 0 : scale_x = scale_x + hfx_fraction
1975 : CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
1976 0 : r_val=scale_x)
1977 : END IF
1978 : CASE (do_potential_short)
1979 2 : omega = x_data(1, 1)%potential_parameter%omega
1980 2 : ifun = 0
1981 2 : funct_found = .FALSE.
1982 : DO
1983 4 : ifun = ifun + 1
1984 4 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1985 4 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1986 4 : IF (xc_fun%section%name == "GGA_X_WPBEH") THEN
1987 0 : funct_found = .TRUE.
1988 : END IF
1989 : END DO
1990 2 : IF (.NOT. funct_found) THEN
1991 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
1992 2 : l_val=.TRUE.)
1993 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
1994 2 : r_val=hfx_fraction)
1995 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
1996 2 : r_val=omega)
1997 : ELSE
1998 : CALL section_vals_val_get(xc_fun_section, "GGA_X_WPBEH%SCALE", &
1999 0 : r_val=scale_x)
2000 0 : scale_x = scale_x + hfx_fraction
2001 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2002 0 : r_val=scale_x)
2003 : END IF
2004 : CASE (do_potential_long)
2005 2 : omega = x_data(1, 1)%potential_parameter%omega
2006 2 : ifun = 0
2007 2 : funct_found = .FALSE.
2008 : DO
2009 4 : ifun = ifun + 1
2010 4 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2011 4 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2012 4 : IF (xc_fun%section%name == "GGA_X_WPBEH") THEN
2013 0 : funct_found = .TRUE.
2014 : END IF
2015 : END DO
2016 2 : IF (.NOT. funct_found) THEN
2017 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
2018 2 : l_val=.TRUE.)
2019 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2020 2 : r_val=-hfx_fraction)
2021 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
2022 2 : r_val=omega)
2023 : ELSE
2024 : CALL section_vals_val_get(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2025 0 : r_val=scale_x)
2026 0 : scale_x = scale_x - hfx_fraction
2027 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2028 0 : r_val=scale_x)
2029 :
2030 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
2031 0 : r_val=omega)
2032 : END IF
2033 2 : ifun = 0
2034 2 : funct_found = .FALSE.
2035 : DO
2036 6 : ifun = ifun + 1
2037 6 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2038 6 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2039 6 : IF (xc_fun%section%name == "GGA_X_PBE") THEN
2040 0 : funct_found = .TRUE.
2041 : END IF
2042 : END DO
2043 2 : IF (.NOT. funct_found) THEN
2044 : CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
2045 2 : l_val=.TRUE.)
2046 : CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
2047 2 : r_val=hfx_fraction)
2048 : ELSE
2049 : CALL section_vals_val_get(xc_fun_section, "GGA_X_PBE%SCALE", &
2050 0 : r_val=scale_x)
2051 0 : scale_x = scale_x + hfx_fraction
2052 : CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
2053 0 : r_val=scale_x)
2054 : END IF
2055 : CASE (do_potential_truncated)
2056 0 : cutoff_radius = x_data(1, 1)%potential_parameter%cutoff_radius
2057 0 : ifun = 0
2058 0 : funct_found = .FALSE.
2059 : DO
2060 0 : ifun = ifun + 1
2061 0 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2062 0 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2063 0 : IF (xc_fun%section%name == "PBE_HOLE_T_C_LR") THEN
2064 0 : funct_found = .TRUE.
2065 : END IF
2066 : END DO
2067 0 : IF (.NOT. funct_found) THEN
2068 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%_SECTION_PARAMETERS_", &
2069 0 : l_val=.TRUE.)
2070 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
2071 0 : r_val=-hfx_fraction)
2072 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
2073 0 : r_val=cutoff_radius)
2074 :
2075 : ELSE
2076 : CALL section_vals_val_get(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
2077 0 : r_val=scale_x)
2078 0 : scale_x = scale_x - hfx_fraction
2079 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
2080 0 : r_val=scale_x)
2081 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
2082 0 : r_val=cutoff_radius)
2083 : END IF
2084 0 : ifun = 0
2085 0 : funct_found = .FALSE.
2086 : DO
2087 0 : ifun = ifun + 1
2088 0 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2089 0 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2090 0 : IF (xc_fun%section%name == "GGA_X_PBE") THEN
2091 0 : funct_found = .TRUE.
2092 : END IF
2093 : END DO
2094 0 : IF (.NOT. funct_found) THEN
2095 : CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
2096 0 : l_val=.TRUE.)
2097 : CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
2098 0 : r_val=hfx_fraction)
2099 :
2100 : ELSE
2101 : CALL section_vals_val_get(xc_fun_section, "GGA_X_PBE%SCALE", &
2102 0 : r_val=scale_x)
2103 0 : scale_x = scale_x + hfx_fraction
2104 : CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
2105 0 : r_val=scale_x)
2106 : END IF
2107 : CASE (do_potential_mix_cl_trunc)
2108 2 : cutoff_radius = x_data(1, 1)%potential_parameter%cutoff_radius
2109 2 : omega = x_data(1, 1)%potential_parameter%omega
2110 2 : scale_coulomb = x_data(1, 1)%potential_parameter%scale_coulomb
2111 2 : scale_longrange = x_data(1, 1)%potential_parameter%scale_longrange
2112 2 : ifun = 0
2113 2 : funct_found = .FALSE.
2114 : DO
2115 4 : ifun = ifun + 1
2116 4 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2117 4 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2118 4 : IF (xc_fun%section%name == "PBE_HOLE_T_C_LR") THEN
2119 0 : funct_found = .TRUE.
2120 : END IF
2121 : END DO
2122 2 : IF (.NOT. funct_found) THEN
2123 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%_SECTION_PARAMETERS_", &
2124 2 : l_val=.TRUE.)
2125 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
2126 2 : r_val=-hfx_fraction*(scale_coulomb + scale_longrange))
2127 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
2128 2 : r_val=cutoff_radius)
2129 :
2130 : ELSE
2131 : CALL section_vals_val_get(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
2132 0 : r_val=scale_x)
2133 0 : scale_x = scale_x - hfx_fraction*(scale_coulomb + scale_longrange)
2134 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
2135 0 : r_val=scale_x)
2136 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
2137 0 : r_val=cutoff_radius)
2138 : END IF
2139 2 : ifun = 0
2140 2 : funct_found = .FALSE.
2141 : DO
2142 6 : ifun = ifun + 1
2143 6 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2144 6 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2145 6 : IF (xc_fun%section%name == "GGA_X_WPBEH") THEN
2146 0 : funct_found = .TRUE.
2147 : END IF
2148 : END DO
2149 2 : IF (.NOT. funct_found) THEN
2150 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
2151 2 : l_val=.TRUE.)
2152 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2153 2 : r_val=-hfx_fraction*scale_longrange)
2154 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
2155 2 : r_val=omega)
2156 :
2157 : ELSE
2158 : CALL section_vals_val_get(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2159 0 : r_val=scale_x)
2160 0 : scale_x = scale_x - hfx_fraction*scale_longrange
2161 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2162 0 : r_val=scale_x)
2163 :
2164 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
2165 0 : r_val=omega)
2166 : END IF
2167 2 : ifun = 0
2168 2 : funct_found = .FALSE.
2169 : DO
2170 8 : ifun = ifun + 1
2171 8 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2172 8 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2173 8 : IF (xc_fun%section%name == "GGA_X_PBE") THEN
2174 0 : funct_found = .TRUE.
2175 : END IF
2176 : END DO
2177 2 : IF (.NOT. funct_found) THEN
2178 : CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
2179 2 : l_val=.TRUE.)
2180 : CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
2181 2 : r_val=hfx_fraction*(scale_coulomb + scale_longrange))
2182 : ELSE
2183 : CALL section_vals_val_get(xc_fun_section, "GGA_X_PBE%SCALE", &
2184 0 : r_val=scale_x)
2185 0 : scale_x = scale_x + hfx_fraction*(scale_coulomb + scale_longrange)
2186 : CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
2187 0 : r_val=scale_x)
2188 : END IF
2189 : CASE (do_potential_mix_cl)
2190 2 : omega = x_data(1, 1)%potential_parameter%omega
2191 2 : scale_coulomb = x_data(1, 1)%potential_parameter%scale_coulomb
2192 2 : scale_longrange = x_data(1, 1)%potential_parameter%scale_longrange
2193 2 : ifun = 0
2194 2 : funct_found = .FALSE.
2195 : DO
2196 4 : ifun = ifun + 1
2197 4 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2198 4 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2199 4 : IF (xc_fun%section%name == "GGA_X_WPBEH") THEN
2200 0 : funct_found = .TRUE.
2201 : END IF
2202 : END DO
2203 2 : IF (.NOT. funct_found) THEN
2204 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
2205 2 : l_val=.TRUE.)
2206 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2207 2 : r_val=-hfx_fraction*scale_longrange)
2208 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
2209 2 : r_val=omega)
2210 :
2211 : ELSE
2212 : CALL section_vals_val_get(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2213 0 : r_val=scale_x)
2214 0 : scale_x = scale_x - hfx_fraction*scale_longrange
2215 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2216 0 : r_val=scale_x)
2217 :
2218 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
2219 0 : r_val=omega)
2220 : END IF
2221 2 : ifun = 0
2222 2 : funct_found = .FALSE.
2223 : DO
2224 6 : ifun = ifun + 1
2225 6 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2226 6 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2227 6 : IF (xc_fun%section%name == "GGA_X_PBE") THEN
2228 0 : funct_found = .TRUE.
2229 : END IF
2230 : END DO
2231 12 : IF (.NOT. funct_found) THEN
2232 : CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
2233 2 : l_val=.TRUE.)
2234 : CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
2235 2 : r_val=hfx_fraction*(scale_coulomb + scale_longrange))
2236 : ELSE
2237 : CALL section_vals_val_get(xc_fun_section, "GGA_X_PBE%SCALE", &
2238 0 : r_val=scale_x)
2239 0 : scale_x = scale_x + hfx_fraction*(scale_coulomb + scale_longrange)
2240 : CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
2241 0 : r_val=scale_x)
2242 : END IF
2243 : END SELECT
2244 : #else
2245 : CALL cp_abort(__LOCATION__, "In order use a LibXC-based ADMM "// &
2246 : "exchange correction functionals, you have to compile and link against LibXC!")
2247 : #endif
2248 :
2249 : ! PBEX (always bare form), OPTX and Becke88 functional
2250 : ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_pbex .OR. &
2251 : admm_env%aux_exch_func == do_admm_aux_exch_func_opt .OR. &
2252 : admm_env%aux_exch_func == do_admm_aux_exch_func_bee) THEN
2253 128 : IF (admm_env%aux_exch_func == do_admm_aux_exch_func_pbex) THEN
2254 98 : name_x_func = 'PBE'
2255 30 : ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_opt) THEN
2256 14 : name_x_func = 'OPTX'
2257 16 : ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_bee) THEN
2258 16 : name_x_func = 'BECKE88'
2259 : END IF
2260 : !primary basis
2261 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%_SECTION_PARAMETERS_", &
2262 128 : l_val=.TRUE.)
2263 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%SCALE_X", &
2264 128 : r_val=-hfx_fraction)
2265 :
2266 128 : IF (admm_env%aux_exch_func == do_admm_aux_exch_func_pbex) THEN
2267 98 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%SCALE_C", r_val=0.0_dp)
2268 : END IF
2269 :
2270 128 : IF (admm_env%aux_exch_func == do_admm_aux_exch_func_opt) THEN
2271 14 : IF (admm_env%aux_exch_func_param) THEN
2272 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%A1", &
2273 0 : r_val=admm_env%aux_x_param(1))
2274 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%A2", &
2275 0 : r_val=admm_env%aux_x_param(2))
2276 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%GAMMA", &
2277 0 : r_val=admm_env%aux_x_param(3))
2278 : END IF
2279 : END IF
2280 :
2281 : !** Now modify the functionals for the primary basis
2282 128 : xc_fun_section => section_vals_get_subs_vals(admm_env%xc_section_primary, "XC_FUNCTIONAL")
2283 : !* Overwrite possible L")
2284 : !* Overwrite possible shortcut
2285 : CALL section_vals_val_set(xc_fun_section, "_SECTION_PARAMETERS_", &
2286 128 : i_val=xc_funct_no_shortcut)
2287 :
2288 128 : ifun = 0
2289 128 : funct_found = .FALSE.
2290 : DO
2291 224 : ifun = ifun + 1
2292 224 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2293 224 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2294 224 : IF (xc_fun%section%name == TRIM(name_x_func)) THEN
2295 50 : funct_found = .TRUE.
2296 : END IF
2297 : END DO
2298 128 : IF (.NOT. funct_found) THEN
2299 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%_SECTION_PARAMETERS_", &
2300 78 : l_val=.TRUE.)
2301 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%SCALE_X", &
2302 78 : r_val=hfx_fraction)
2303 78 : IF (admm_env%aux_exch_func == do_admm_aux_exch_func_pbex) THEN
2304 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%SCALE_C", &
2305 50 : r_val=0.0_dp)
2306 28 : ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_opt) THEN
2307 14 : IF (admm_env%aux_exch_func_param) THEN
2308 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%A1", &
2309 0 : r_val=admm_env%aux_x_param(1))
2310 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%A2", &
2311 0 : r_val=admm_env%aux_x_param(2))
2312 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%GAMMA", &
2313 0 : r_val=admm_env%aux_x_param(3))
2314 : END IF
2315 : END IF
2316 :
2317 : ELSE
2318 : CALL section_vals_val_get(xc_fun_section, TRIM(name_x_func)//"%SCALE_X", &
2319 50 : r_val=scale_x)
2320 50 : scale_x = scale_x + hfx_fraction
2321 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%SCALE_X", &
2322 50 : r_val=scale_x)
2323 50 : IF (admm_env%aux_exch_func == do_admm_aux_exch_func_opt) THEN
2324 0 : CPASSERT(.NOT. admm_env%aux_exch_func_param)
2325 : END IF
2326 : END IF
2327 :
2328 : ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_pbex_libxc .OR. &
2329 : admm_env%aux_exch_func == do_admm_aux_exch_func_opt_libxc .OR. &
2330 : admm_env%aux_exch_func == do_admm_aux_exch_func_sx_libxc .OR. &
2331 : admm_env%aux_exch_func == do_admm_aux_exch_func_bee_libxc) THEN
2332 : #if defined(__LIBXC)
2333 12 : IF (admm_env%aux_exch_func == do_admm_aux_exch_func_pbex_libxc) THEN
2334 2 : name_x_func = 'GGA_X_PBE'
2335 10 : ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_opt_libxc) THEN
2336 2 : name_x_func = 'GGA_X_OPTX'
2337 8 : ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_bee_libxc) THEN
2338 2 : name_x_func = 'GGA_X_B88'
2339 6 : ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_sx_libxc) THEN
2340 6 : name_x_func = 'LDA_X'
2341 : END IF
2342 : !primary basis
2343 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%_SECTION_PARAMETERS_", &
2344 12 : l_val=.TRUE.)
2345 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%SCALE", &
2346 12 : r_val=-hfx_fraction)
2347 :
2348 12 : IF (admm_env%aux_exch_func == do_admm_aux_exch_func_opt_libxc) THEN
2349 2 : IF (admm_env%aux_exch_func_param) THEN
2350 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%_A", &
2351 0 : r_val=admm_env%aux_x_param(1))
2352 : ! LibXC rescales the second parameter of the OPTX functional (see documentation there)
2353 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%_B", &
2354 0 : r_val=admm_env%aux_x_param(2)/x_factor_c)
2355 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%_GAMMA", &
2356 0 : r_val=admm_env%aux_x_param(3))
2357 : END IF
2358 : END IF
2359 :
2360 : !** Now modify the functionals for the primary basis
2361 12 : xc_fun_section => section_vals_get_subs_vals(admm_env%xc_section_primary, "XC_FUNCTIONAL")
2362 : !* Overwrite possible L")
2363 : !* Overwrite possible shortcut
2364 : CALL section_vals_val_set(xc_fun_section, "_SECTION_PARAMETERS_", &
2365 12 : i_val=xc_funct_no_shortcut)
2366 :
2367 12 : ifun = 0
2368 12 : funct_found = .FALSE.
2369 : DO
2370 24 : ifun = ifun + 1
2371 24 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2372 24 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2373 24 : IF (xc_fun%section%name == TRIM(name_x_func)) THEN
2374 0 : funct_found = .TRUE.
2375 : END IF
2376 : END DO
2377 12 : IF (.NOT. funct_found) THEN
2378 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%_SECTION_PARAMETERS_", &
2379 12 : l_val=.TRUE.)
2380 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%SCALE", &
2381 12 : r_val=hfx_fraction)
2382 12 : IF (admm_env%aux_exch_func == do_admm_aux_exch_func_opt_libxc) THEN
2383 2 : IF (admm_env%aux_exch_func_param) THEN
2384 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%_A", &
2385 0 : r_val=admm_env%aux_x_param(1))
2386 : ! LibXC rescales the second parameter of the OPTX functional (see documentation there)
2387 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%_B", &
2388 0 : r_val=admm_env%aux_x_param(2)/x_factor_c)
2389 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%_GAMMA", &
2390 0 : r_val=admm_env%aux_x_param(3))
2391 : END IF
2392 : END IF
2393 :
2394 : ELSE
2395 : CALL section_vals_val_get(xc_fun_section, TRIM(name_x_func)//"%SCALE", &
2396 0 : r_val=scale_x)
2397 0 : scale_x = scale_x + hfx_fraction
2398 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%SCALE", &
2399 0 : r_val=scale_x)
2400 0 : IF (admm_env%aux_exch_func == do_admm_aux_exch_func_opt_libxc) THEN
2401 0 : CPASSERT(.NOT. admm_env%aux_exch_func_param)
2402 : END IF
2403 : END IF
2404 : #else
2405 : CALL cp_abort(__LOCATION__, "In order use a LibXC-based ADMM "// &
2406 : "exchange correction functionals, you have to compile and link against LibXC!")
2407 : #endif
2408 :
2409 : ELSE
2410 0 : CPABORT("Unknown exchange correction functional!")
2411 : END IF
2412 :
2413 : IF (debug_functional) THEN
2414 : iounit = cp_logger_get_default_io_unit(logger)
2415 : IF (iounit > 0) THEN
2416 : WRITE (iounit, "(A)") " ADMM Primary Basis Set Functional"
2417 : END IF
2418 : xc_fun_section => section_vals_get_subs_vals(admm_env%xc_section_primary, "XC_FUNCTIONAL")
2419 : ifun = 0
2420 : funct_found = .FALSE.
2421 : DO
2422 : ifun = ifun + 1
2423 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2424 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2425 :
2426 : scale_x = -1000.0_dp
2427 : IF (xc_fun%section%name /= "LYP" .AND. xc_fun%section%name /= "VWN") THEN
2428 : CALL section_vals_val_get(xc_fun, "SCALE_X", r_val=scale_x)
2429 : END IF
2430 : IF (xc_fun%section%name == "XWPBE") THEN
2431 : CALL section_vals_val_get(xc_fun, "SCALE_X0", r_val=hfx_fraction)
2432 : IF (iounit > 0) THEN
2433 : WRITE (iounit, "(T5,A,T25,2F10.3)") TRIM(xc_fun%section%name), scale_x, hfx_fraction
2434 : END IF
2435 : ELSE
2436 : IF (iounit > 0) THEN
2437 : WRITE (iounit, "(T5,A,T25,F10.3)") TRIM(xc_fun%section%name), scale_x
2438 : END IF
2439 : END IF
2440 : END DO
2441 :
2442 : IF (iounit > 0) THEN
2443 : WRITE (iounit, "(A)") " Auxiliary Basis Set Functional"
2444 : END IF
2445 : xc_fun_section => section_vals_get_subs_vals(admm_env%xc_section_aux, "XC_FUNCTIONAL")
2446 : ifun = 0
2447 : funct_found = .FALSE.
2448 : DO
2449 : ifun = ifun + 1
2450 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2451 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2452 : scale_x = -1000.0_dp
2453 : IF (xc_fun%section%name /= "LYP" .AND. xc_fun%section%name /= "VWN") THEN
2454 : CALL section_vals_val_get(xc_fun, "SCALE_X", r_val=scale_x)
2455 : END IF
2456 : IF (xc_fun%section%name == "XWPBE") THEN
2457 : CALL section_vals_val_get(xc_fun, "SCALE_X0", r_val=hfx_fraction)
2458 : IF (iounit > 0) THEN
2459 : WRITE (iounit, "(T5,A,T25,2F10.3)") TRIM(xc_fun%section%name), scale_x, hfx_fraction
2460 : END IF
2461 : ELSE
2462 : IF (iounit > 0) THEN
2463 : WRITE (iounit, "(T5,A,T25,F10.3)") TRIM(xc_fun%section%name), scale_x
2464 : END IF
2465 : END IF
2466 : END DO
2467 : END IF
2468 :
2469 488 : END SUBROUTINE create_admm_xc_section
2470 :
2471 : ! **************************************************************************************************
2472 : !> \brief Add the hfx contributions to the Hamiltonian
2473 : !>
2474 : !> \param matrix_ks Kohn-Sham matrix (updated on exit)
2475 : !> \param rho_ao electron density expressed in terms of atomic orbitals
2476 : !> \param qs_env Quickstep environment
2477 : !> \param update_energy whether to update energy (default: yes)
2478 : !> \param recalc_integrals whether to recalculate integrals (default: value of HF%TREAT_LSD_IN_CORE)
2479 : !> \param external_hfx_sections ...
2480 : !> \param external_x_data ...
2481 : !> \param external_para_env ...
2482 : !> \note
2483 : !> Simplified version of subroutine hfx_ks_matrix()
2484 : ! **************************************************************************************************
2485 7497 : SUBROUTINE tddft_hfx_matrix(matrix_ks, rho_ao, qs_env, update_energy, recalc_integrals, &
2486 7497 : external_hfx_sections, external_x_data, external_para_env)
2487 : TYPE(dbcsr_p_type), DIMENSION(:), INTENT(INOUT), &
2488 : TARGET :: matrix_ks, rho_ao
2489 : TYPE(qs_environment_type), POINTER :: qs_env
2490 : LOGICAL, INTENT(IN), OPTIONAL :: update_energy, recalc_integrals
2491 : TYPE(section_vals_type), OPTIONAL, POINTER :: external_hfx_sections
2492 : TYPE(hfx_type), DIMENSION(:, :), OPTIONAL, TARGET :: external_x_data
2493 : TYPE(mp_para_env_type), OPTIONAL, POINTER :: external_para_env
2494 :
2495 : CHARACTER(LEN=*), PARAMETER :: routineN = 'tddft_hfx_matrix'
2496 :
2497 : INTEGER :: handle, irep, ispin, mspin, n_rep_hf, &
2498 : nspins
2499 : LOGICAL :: distribute_fock_matrix, &
2500 : hfx_treat_lsd_in_core, &
2501 : my_update_energy, s_mstruct_changed
2502 : REAL(KIND=dp) :: eh1, ehfx
2503 7497 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks_kp, rho_ao_kp
2504 : TYPE(dft_control_type), POINTER :: dft_control
2505 7497 : TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data
2506 : TYPE(mp_para_env_type), POINTER :: para_env
2507 : TYPE(qs_energy_type), POINTER :: energy
2508 : TYPE(section_vals_type), POINTER :: hfx_sections, input
2509 :
2510 7497 : CALL timeset(routineN, handle)
2511 :
2512 7497 : NULLIFY (dft_control, hfx_sections, input, para_env, matrix_ks_kp, rho_ao_kp)
2513 :
2514 : CALL get_qs_env(qs_env=qs_env, &
2515 : dft_control=dft_control, &
2516 : energy=energy, &
2517 : input=input, &
2518 : para_env=para_env, &
2519 : s_mstruct_changed=s_mstruct_changed, &
2520 7497 : x_data=x_data)
2521 :
2522 : ! This should probably be the HF section from the TDDFPT XC section!
2523 7497 : hfx_sections => section_vals_get_subs_vals(input, "DFT%XC%HF")
2524 :
2525 7497 : IF (PRESENT(external_hfx_sections)) hfx_sections => external_hfx_sections
2526 7497 : IF (PRESENT(external_x_data)) x_data => external_x_data
2527 7497 : IF (PRESENT(external_para_env)) para_env => external_para_env
2528 :
2529 7497 : my_update_energy = .TRUE.
2530 7497 : IF (PRESENT(update_energy)) my_update_energy = update_energy
2531 :
2532 7497 : IF (PRESENT(recalc_integrals)) s_mstruct_changed = recalc_integrals
2533 :
2534 7497 : CPASSERT(dft_control%nimages == 1)
2535 7497 : nspins = dft_control%nspins
2536 :
2537 7497 : CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf)
2538 : CALL section_vals_val_get(hfx_sections, "TREAT_LSD_IN_CORE", l_val=hfx_treat_lsd_in_core, &
2539 7497 : i_rep_section=1)
2540 :
2541 7497 : CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf)
2542 7497 : distribute_fock_matrix = .TRUE.
2543 :
2544 7497 : mspin = 1
2545 7497 : IF (hfx_treat_lsd_in_core) mspin = nspins
2546 :
2547 7497 : matrix_ks_kp(1:nspins, 1:1) => matrix_ks(1:nspins)
2548 7497 : rho_ao_kp(1:nspins, 1:1) => rho_ao(1:nspins)
2549 :
2550 14838 : DO irep = 1, n_rep_hf
2551 : ! the real hfx calulation
2552 7341 : ehfx = 0.0_dp
2553 :
2554 14838 : IF (x_data(irep, 1)%do_hfx_ri) THEN
2555 : CALL hfx_ri_update_ks(qs_env, x_data(irep, 1)%ri_data, matrix_ks_kp, ehfx, &
2556 : rho_ao=rho_ao_kp, geometry_did_change=s_mstruct_changed, &
2557 308 : nspins=nspins, hf_fraction=x_data(irep, 1)%general_parameter%fraction)
2558 :
2559 : ELSE
2560 14066 : DO ispin = 1, mspin
2561 : CALL integrate_four_center(qs_env, x_data, matrix_ks_kp, eh1, rho_ao_kp, hfx_sections, para_env, &
2562 7033 : s_mstruct_changed, irep, distribute_fock_matrix, ispin=ispin)
2563 14066 : ehfx = ehfx + eh1
2564 : END DO
2565 : END IF
2566 : END DO
2567 7497 : IF (my_update_energy) energy%ex = ehfx
2568 :
2569 7497 : CALL timestop(handle)
2570 7497 : END SUBROUTINE tddft_hfx_matrix
2571 :
2572 : END MODULE hfx_admm_utils
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