Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief Utilities for hfx and admm methods
10 : !>
11 : !>
12 : !> \par History
13 : !> refactoring 03-2011 [MI]
14 : !> Made GAPW compatible 12.2019 (A. Bussy)
15 : !> \author MI
16 : ! **************************************************************************************************
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 26600 : 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 13300 : 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 13300 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos, mos_aux_fit
185 : TYPE(mp_para_env_type), POINTER :: para_env
186 13300 : 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 13300 : CALL timeset(routineN, handle)
192 :
193 13300 : NULLIFY (admm_env, hfx_sections, mos, mos_aux_fit, para_env, virial, &
194 13300 : mo_coeff_aux_fit, xc_section, ks_env, dft_control, input, &
195 13300 : 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 13300 : do_kpoints=do_kpoints)
208 :
209 13300 : calc_forces = .FALSE.
210 13300 : IF (PRESENT(calculate_forces)) calc_forces = .TRUE.
211 :
212 13300 : hfx_sections => section_vals_get_subs_vals(input, "DFT%XC%HF")
213 13300 : IF (PRESENT(ext_xc_section)) hfx_sections => section_vals_get_subs_vals(ext_xc_section, "HF")
214 :
215 13300 : CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf)
216 13300 : IF (n_rep_hf > 1) THEN
217 0 : CPABORT("ADMM can handle only one HF section.")
218 : END IF
219 :
220 13300 : IF (.NOT. ASSOCIATED(admm_env)) THEN
221 : ! setup admm environment
222 520 : CALL get_qs_env(qs_env, input=input, natom=natoms, qs_kind_set=qs_kind_set)
223 520 : CALL get_qs_kind_set(qs_kind_set, nsgf=nao_aux_fit, basis_type="AUX_FIT")
224 520 : CALL admm_env_create(admm_env, dft_control%admm_control, mos, para_env, natoms, nao_aux_fit)
225 520 : CALL set_qs_env(qs_env, admm_env=admm_env)
226 520 : xc_section => section_vals_get_subs_vals(input, "DFT%XC")
227 520 : IF (PRESENT(ext_xc_section)) xc_section => ext_xc_section
228 : CALL create_admm_xc_section(x_data=qs_env%x_data, xc_section=xc_section, &
229 520 : admm_env=admm_env)
230 :
231 : ! Initialize the GAPW data types
232 520 : IF (dft_control%qs_control%gapw .OR. dft_control%qs_control%gapw_xc) THEN
233 146 : CALL init_admm_gapw(qs_env)
234 : END IF
235 :
236 : ! ADMM neighbor lists and overlap matrices
237 520 : CALL admm_init_hamiltonians(admm_env, qs_env, "AUX_FIT")
238 :
239 : !The aux_fit task list and densities
240 520 : ALLOCATE (admm_env%rho_aux_fit)
241 520 : CALL qs_rho_create(admm_env%rho_aux_fit)
242 520 : ALLOCATE (admm_env%rho_aux_fit_buffer)
243 520 : CALL qs_rho_create(admm_env%rho_aux_fit_buffer)
244 520 : CALL admm_update_s_mstruct(admm_env, qs_env, "AUX_FIT")
245 520 : IF (admm_env%do_gapw) CALL update_admm_gapw(qs_env)
246 :
247 : !The ADMM KS matrices
248 520 : CALL admm_alloc_ks_matrices(admm_env, qs_env)
249 :
250 : !The aux_fit MOs and derivatives
251 2204 : ALLOCATE (mos_aux_fit(dft_control%nspins))
252 1164 : DO ispin = 1, dft_control%nspins
253 644 : CALL get_mo_set(mo_set=mos(ispin), nmo=nmo, nelectron=nelectron, maxocc=maxocc)
254 : CALL allocate_mo_set(mo_set=mos_aux_fit(ispin), &
255 : nao=nao_aux_fit, &
256 : nmo=nmo, &
257 : nelectron=nelectron, &
258 : n_el_f=REAL(nelectron, dp), &
259 : maxocc=maxocc, &
260 1164 : flexible_electron_count=dft_control%relax_multiplicity)
261 : END DO
262 520 : admm_env%mos_aux_fit => mos_aux_fit
263 :
264 1164 : DO ispin = 1, dft_control%nspins
265 644 : CALL get_mo_set(mo_set=mos(ispin), nmo=nmo)
266 : CALL cp_fm_struct_create(aux_fit_fm_struct, context=blacs_env, para_env=para_env, &
267 644 : nrow_global=nao_aux_fit, ncol_global=nmo)
268 644 : CALL get_mo_set(mos_aux_fit(ispin), mo_coeff=mo_coeff_aux_fit, mo_coeff_b=mo_coeff_b)
269 644 : IF (.NOT. ASSOCIATED(mo_coeff_aux_fit)) THEN
270 : CALL init_mo_set(mos_aux_fit(ispin), fm_struct=aux_fit_fm_struct, &
271 644 : name="qs_env%mo_aux_fit"//TRIM(ADJUSTL(cp_to_string(ispin))))
272 : END IF
273 644 : CALL cp_fm_struct_release(aux_fit_fm_struct)
274 :
275 1808 : IF (.NOT. ASSOCIATED(mo_coeff_b)) THEN
276 644 : CALL cp_fm_get_info(mos_aux_fit(ispin)%mo_coeff, ncol_global=nmo)
277 644 : CALL dbcsr_init_p(mos_aux_fit(ispin)%mo_coeff_b)
278 644 : CALL get_admm_env(admm_env, matrix_s_aux_fit_kp=matrix_s_aux_fit_kp)
279 : CALL cp_dbcsr_m_by_n_from_row_template(mos_aux_fit(ispin)%mo_coeff_b, &
280 : template=matrix_s_aux_fit_kp(1, 1)%matrix, &
281 644 : n=nmo, sym=dbcsr_type_no_symmetry)
282 : END IF
283 : END DO
284 :
285 520 : IF (qs_env%requires_mo_derivs) THEN
286 1176 : ALLOCATE (admm_env%mo_derivs_aux_fit(dft_control%nspins))
287 620 : DO ispin = 1, dft_control%nspins
288 342 : CALL get_mo_set(admm_env%mos_aux_fit(ispin), mo_coeff=mo_coeff_aux_fit)
289 620 : CALL cp_fm_create(admm_env%mo_derivs_aux_fit(ispin), mo_coeff_aux_fit%matrix_struct)
290 : END DO
291 : END IF
292 :
293 1040 : IF (do_kpoints) THEN
294 : BLOCK
295 : TYPE(kpoint_type), POINTER :: kpoints
296 32 : TYPE(mo_set_type), DIMENSION(:, :), POINTER :: mos_aux_fit_kp
297 32 : TYPE(cp_fm_pool_p_type), DIMENSION(:), POINTER :: ao_mo_fm_pools_aux_fit
298 : TYPE(cp_fm_struct_type), POINTER :: ao_ao_fm_struct
299 : INTEGER :: ic, ik, ikk, is
300 : INTEGER, PARAMETER :: nwork1 = 4
301 : LOGICAL :: use_real_wfn
302 :
303 32 : NULLIFY (ao_mo_fm_pools_aux_fit, mos_aux_fit_kp)
304 :
305 32 : CALL get_qs_env(qs_env=qs_env, kpoints=kpoints)
306 32 : CALL get_kpoint_info(kpoints, use_real_wfn=use_real_wfn)
307 :
308 : !Test combinations of input values. So far, only ADMM2 is availavle
309 32 : IF (.NOT. admm_env%purification_method == do_admm_purify_none) THEN
310 0 : CPABORT("Only ADMM_PURIFICATION_METHOD NONE implemeted for ADMM K-points")
311 : END IF
312 32 : IF (.NOT. (dft_control%admm_control%method == do_admm_basis_projection &
313 : .OR. dft_control%admm_control%method == do_admm_charge_constrained_projection)) THEN
314 0 : CPABORT("Only BASIS_PROJECTION and CHARGE_CONSTRAINED_PROJECTION implemented for KP")
315 : END IF
316 32 : IF (admm_env%do_admms .OR. admm_env%do_admmp .OR. admm_env%do_admmq) THEN
317 14 : IF (use_real_wfn) CPABORT("Only KP-HFX ADMM2 is implemented with REAL wavefunctions")
318 : END IF
319 :
320 32 : CALL kpoint_initialize_mos(kpoints, admm_env%mos_aux_fit, for_aux_fit=.TRUE.)
321 :
322 32 : CALL mpools_get(kpoints%mpools_aux_fit, ao_mo_fm_pools=ao_mo_fm_pools_aux_fit)
323 250 : DO ik = 1, SIZE(kpoints%kp_aux_env)
324 218 : mos_aux_fit_kp => kpoints%kp_aux_env(ik)%kpoint_env%mos
325 218 : ikk = kpoints%kp_range(1) + ik - 1
326 516 : DO ispin = 1, SIZE(mos_aux_fit_kp, 2)
327 1016 : DO ic = 1, SIZE(mos_aux_fit_kp, 1)
328 532 : CALL get_mo_set(mos_aux_fit_kp(ic, ispin), mo_coeff=mo_coeff_aux_fit, mo_coeff_b=mo_coeff_b)
329 :
330 : ! no sparse matrix representation of kpoint MO vectors
331 532 : CPASSERT(.NOT. ASSOCIATED(mo_coeff_b))
332 :
333 798 : IF (.NOT. ASSOCIATED(mo_coeff_aux_fit)) THEN
334 : CALL init_mo_set(mos_aux_fit_kp(ic, ispin), &
335 : fm_pool=ao_mo_fm_pools_aux_fit(ispin)%pool, &
336 : name="kpoints_"//TRIM(ADJUSTL(cp_to_string(ikk)))// &
337 532 : "%mo_aux_fit"//TRIM(ADJUSTL(cp_to_string(ispin))))
338 : END IF
339 : END DO
340 : END DO
341 : END DO
342 :
343 160 : ALLOCATE (admm_env%scf_work_aux_fit(nwork1))
344 :
345 : ! create an ao_ao parallel matrix structure
346 : CALL cp_fm_struct_create(ao_ao_fm_struct, context=blacs_env, para_env=para_env, &
347 : nrow_global=nao_aux_fit, &
348 32 : ncol_global=nao_aux_fit)
349 :
350 160 : DO is = 1, nwork1
351 : CALL cp_fm_create(admm_env%scf_work_aux_fit(is), &
352 : matrix_struct=ao_ao_fm_struct, &
353 160 : name="SCF-WORK_MATRIX-AUX-"//TRIM(ADJUSTL(cp_to_string(is))))
354 : END DO
355 32 : CALL cp_fm_struct_release(ao_ao_fm_struct)
356 :
357 : ! Create and populate the internal ADMM overlap matrices at each KP
358 64 : CALL kpoint_calc_admm_matrices(qs_env, calc_forces)
359 :
360 : END BLOCK
361 : END IF
362 :
363 12780 : ELSE IF (s_mstruct_changed) THEN
364 458 : CALL admm_init_hamiltonians(admm_env, qs_env, "AUX_FIT")
365 458 : CALL admm_update_s_mstruct(admm_env, qs_env, "AUX_FIT")
366 458 : CALL admm_alloc_ks_matrices(admm_env, qs_env)
367 458 : IF (admm_env%do_gapw) CALL update_admm_gapw(qs_env)
368 458 : IF (do_kpoints) CALL kpoint_calc_admm_matrices(qs_env, calc_forces)
369 : END IF
370 :
371 13300 : IF (admm_env%do_gapw .AND. dft_control%do_admm_dm) THEN
372 0 : CPABORT("GAPW ADMM not implemented for MCWEENY or NONE_DM purification.")
373 : END IF
374 :
375 : !ADMMS and ADMMP stress tensors only available for close-shell systesms, because virial cannot
376 : !be scaled by gsi spin component wise
377 13300 : use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
378 1338 : IF (use_virial .AND. admm_env%do_admms .AND. dft_control%nspins == 2) THEN
379 0 : CPABORT("ADMMS stress tensor is only available for closed-shell systems")
380 : END IF
381 1338 : IF (use_virial .AND. admm_env%do_admmp .AND. dft_control%nspins == 2) THEN
382 0 : CPABORT("ADMMP stress tensor is only available for closed-shell systems")
383 : END IF
384 :
385 13300 : IF (dft_control%do_admm_dm .AND. .NOT. ASSOCIATED(admm_env%admm_dm)) THEN
386 14 : CALL admm_dm_create(admm_env%admm_dm, dft_control%admm_control, nspins=dft_control%nspins, natoms=natoms)
387 : END IF
388 :
389 13300 : CALL timestop(handle)
390 :
391 13300 : END SUBROUTINE hfx_admm_init
392 :
393 : ! **************************************************************************************************
394 : !> \brief Minimal setup routine for admm_env
395 : !> No forces
396 : !> No k-points
397 : !> No DFT correction terms
398 : !> \param qs_env ...
399 : !> \param mos ...
400 : !> \param admm_env ...
401 : !> \param admm_control ...
402 : !> \param basis_type ...
403 : ! **************************************************************************************************
404 4 : SUBROUTINE aux_admm_init(qs_env, mos, admm_env, admm_control, basis_type)
405 :
406 : TYPE(qs_environment_type), POINTER :: qs_env
407 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
408 : TYPE(admm_type), POINTER :: admm_env
409 : TYPE(admm_control_type), POINTER :: admm_control
410 : CHARACTER(LEN=*) :: basis_type
411 :
412 : CHARACTER(LEN=*), PARAMETER :: routineN = 'aux_admm_init'
413 :
414 : INTEGER :: handle, ispin, nao_aux_fit, natoms, &
415 : nelectron, nmo
416 : LOGICAL :: do_kpoints
417 : REAL(dp) :: maxocc
418 : TYPE(cp_blacs_env_type), POINTER :: blacs_env
419 : TYPE(cp_fm_struct_type), POINTER :: aux_fit_fm_struct
420 : TYPE(cp_fm_type), POINTER :: mo_coeff_aux_fit
421 4 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s_aux_fit_kp
422 : TYPE(dbcsr_type), POINTER :: mo_coeff_b
423 : TYPE(dft_control_type), POINTER :: dft_control
424 4 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos_aux_fit
425 : TYPE(mp_para_env_type), POINTER :: para_env
426 4 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
427 : TYPE(qs_ks_env_type), POINTER :: ks_env
428 :
429 4 : CALL timeset(routineN, handle)
430 :
431 4 : CPASSERT(.NOT. ASSOCIATED(admm_env))
432 :
433 : CALL get_qs_env(qs_env, &
434 : para_env=para_env, &
435 : blacs_env=blacs_env, &
436 : ks_env=ks_env, &
437 : dft_control=dft_control, &
438 4 : do_kpoints=do_kpoints)
439 :
440 4 : CPASSERT(.NOT. do_kpoints)
441 4 : IF (dft_control%qs_control%gapw .OR. dft_control%qs_control%gapw_xc) THEN
442 0 : CPABORT("AUX ADMM not possible with GAPW")
443 : END IF
444 :
445 : ! setup admm environment
446 4 : CALL get_qs_env(qs_env, natom=natoms, qs_kind_set=qs_kind_set)
447 4 : CALL get_qs_kind_set(qs_kind_set, nsgf=nao_aux_fit, basis_type=basis_type)
448 : !
449 4 : CALL admm_env_create(admm_env, admm_control, mos, para_env, natoms, nao_aux_fit)
450 : ! no XC correction used
451 4 : NULLIFY (admm_env%xc_section_aux, admm_env%xc_section_primary)
452 : ! ADMM neighbor lists and overlap matrices
453 4 : CALL admm_init_hamiltonians(admm_env, qs_env, basis_type)
454 4 : NULLIFY (admm_env%rho_aux_fit, admm_env%rho_aux_fit_buffer)
455 : !The ADMM KS matrices
456 4 : CALL admm_alloc_ks_matrices(admm_env, qs_env)
457 : !The aux_fit MOs and derivatives
458 16 : ALLOCATE (mos_aux_fit(dft_control%nspins))
459 8 : DO ispin = 1, dft_control%nspins
460 4 : CALL get_mo_set(mo_set=mos(ispin), nmo=nmo, nelectron=nelectron, maxocc=maxocc)
461 : CALL allocate_mo_set(mo_set=mos_aux_fit(ispin), nao=nao_aux_fit, nmo=nmo, &
462 : nelectron=nelectron, n_el_f=REAL(nelectron, dp), &
463 8 : maxocc=maxocc, flexible_electron_count=0.0_dp)
464 : END DO
465 4 : admm_env%mos_aux_fit => mos_aux_fit
466 :
467 8 : DO ispin = 1, dft_control%nspins
468 4 : CALL get_mo_set(mo_set=mos(ispin), nmo=nmo)
469 : CALL cp_fm_struct_create(aux_fit_fm_struct, context=blacs_env, para_env=para_env, &
470 4 : nrow_global=nao_aux_fit, ncol_global=nmo)
471 4 : CALL get_mo_set(mos_aux_fit(ispin), mo_coeff=mo_coeff_aux_fit, mo_coeff_b=mo_coeff_b)
472 4 : IF (.NOT. ASSOCIATED(mo_coeff_aux_fit)) THEN
473 : CALL init_mo_set(mos_aux_fit(ispin), fm_struct=aux_fit_fm_struct, &
474 4 : name="mo_aux_fit"//TRIM(ADJUSTL(cp_to_string(ispin))))
475 : END IF
476 4 : CALL cp_fm_struct_release(aux_fit_fm_struct)
477 :
478 12 : IF (.NOT. ASSOCIATED(mo_coeff_b)) THEN
479 4 : CALL cp_fm_get_info(mos_aux_fit(ispin)%mo_coeff, ncol_global=nmo)
480 4 : CALL dbcsr_init_p(mos_aux_fit(ispin)%mo_coeff_b)
481 4 : CALL get_admm_env(admm_env, matrix_s_aux_fit_kp=matrix_s_aux_fit_kp)
482 : CALL cp_dbcsr_m_by_n_from_row_template(mos_aux_fit(ispin)%mo_coeff_b, &
483 : template=matrix_s_aux_fit_kp(1, 1)%matrix, &
484 4 : n=nmo, sym=dbcsr_type_no_symmetry)
485 : END IF
486 : END DO
487 :
488 4 : CALL timestop(handle)
489 :
490 8 : END SUBROUTINE aux_admm_init
491 :
492 : ! **************************************************************************************************
493 : !> \brief Sets up the admm_gapw env
494 : !> \param qs_env ...
495 : ! **************************************************************************************************
496 146 : SUBROUTINE init_admm_gapw(qs_env)
497 :
498 : TYPE(qs_environment_type), POINTER :: qs_env
499 :
500 : INTEGER :: ikind, nkind
501 : TYPE(admm_gapw_r3d_rs_type), POINTER :: admm_gapw_env
502 : TYPE(admm_type), POINTER :: admm_env
503 146 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
504 : TYPE(dft_control_type), POINTER :: dft_control
505 : TYPE(gto_basis_set_type), POINTER :: aux_fit_basis, aux_fit_soft_basis, &
506 : orb_basis, soft_basis
507 : TYPE(mp_para_env_type), POINTER :: para_env
508 146 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: admm_kind_set, qs_kind_set
509 : TYPE(section_vals_type), POINTER :: input
510 :
511 146 : NULLIFY (admm_kind_set, aux_fit_basis, atomic_kind_set, aux_fit_soft_basis, &
512 146 : dft_control, input, orb_basis, para_env, qs_kind_set, soft_basis)
513 :
514 : CALL get_qs_env(qs_env, admm_env=admm_env, &
515 : atomic_kind_set=atomic_kind_set, &
516 : dft_control=dft_control, &
517 : input=input, &
518 : para_env=para_env, &
519 146 : qs_kind_set=qs_kind_set)
520 :
521 146 : admm_env%do_gapw = .TRUE.
522 146 : ALLOCATE (admm_env%admm_gapw_env)
523 146 : admm_gapw_env => admm_env%admm_gapw_env
524 146 : NULLIFY (admm_gapw_env%local_rho_set)
525 146 : NULLIFY (admm_gapw_env%admm_kind_set)
526 146 : NULLIFY (admm_gapw_env%task_list)
527 :
528 : !Create a new kind set for the ADMM stuff (paw_proj soft AUX_FIT basis, etc)
529 146 : nkind = SIZE(qs_kind_set)
530 3638 : ALLOCATE (admm_gapw_env%admm_kind_set(nkind))
531 146 : admm_kind_set => admm_gapw_env%admm_kind_set
532 :
533 : !In this new kind set, we want the AUX_FIT basis to be known as ORB, such that GAPW routines work
534 426 : DO ikind = 1, nkind
535 : !copying over simple data of interest from qs_kind_set
536 280 : admm_kind_set(ikind)%name = qs_kind_set(ikind)%name
537 280 : admm_kind_set(ikind)%element_symbol = qs_kind_set(ikind)%element_symbol
538 280 : admm_kind_set(ikind)%natom = qs_kind_set(ikind)%natom
539 280 : admm_kind_set(ikind)%hard_radius = qs_kind_set(ikind)%hard_radius
540 280 : admm_kind_set(ikind)%max_rad_local = qs_kind_set(ikind)%max_rad_local
541 280 : admm_kind_set(ikind)%gpw_type_forced = qs_kind_set(ikind)%gpw_type_forced
542 280 : admm_kind_set(ikind)%ngrid_rad = qs_kind_set(ikind)%ngrid_rad
543 280 : admm_kind_set(ikind)%ngrid_ang = qs_kind_set(ikind)%ngrid_ang
544 :
545 : !copying potentials of interest from qs_kind_set
546 280 : IF (ASSOCIATED(qs_kind_set(ikind)%all_potential)) THEN
547 72 : CALL copy_potential(qs_kind_set(ikind)%all_potential, admm_kind_set(ikind)%all_potential)
548 : END IF
549 280 : IF (ASSOCIATED(qs_kind_set(ikind)%gth_potential)) THEN
550 208 : CALL copy_potential(qs_kind_set(ikind)%gth_potential, admm_kind_set(ikind)%gth_potential)
551 : END IF
552 280 : IF (ASSOCIATED(qs_kind_set(ikind)%sgp_potential)) THEN
553 0 : CALL copy_potential(qs_kind_set(ikind)%sgp_potential, admm_kind_set(ikind)%sgp_potential)
554 : END IF
555 :
556 280 : NULLIFY (orb_basis)
557 280 : CALL get_qs_kind(qs_kind_set(ikind), basis_set=aux_fit_basis, basis_type="AUX_FIT")
558 280 : CALL copy_gto_basis_set(aux_fit_basis, orb_basis)
559 426 : CALL add_basis_set_to_container(admm_kind_set(ikind)%basis_sets, orb_basis, "ORB")
560 : END DO
561 :
562 : !Create the corresponding soft basis set (and projectors)
563 : CALL init_gapw_basis_set(admm_kind_set, dft_control%qs_control, input, &
564 146 : modify_qs_control=.FALSE.)
565 :
566 : !Make sure the basis and the projectors are well initialized
567 146 : CALL init_interaction_radii(dft_control%qs_control, admm_kind_set)
568 :
569 : !We also init the atomic grids and harmonics
570 146 : CALL local_rho_set_create(admm_gapw_env%local_rho_set)
571 : CALL init_rho_atom(admm_gapw_env%local_rho_set%rho_atom_set, &
572 146 : atomic_kind_set, admm_kind_set, dft_control, para_env)
573 :
574 : !Make sure that any NLCC potential is well initialized
575 146 : CALL init_gapw_nlcc(admm_kind_set)
576 :
577 : !Need to have access to the soft AUX_FIT basis from the qs_env => add it to the qs_kinds
578 426 : DO ikind = 1, nkind
579 280 : NULLIFY (aux_fit_soft_basis)
580 280 : CALL get_qs_kind(admm_kind_set(ikind), basis_set=soft_basis, basis_type="ORB_SOFT")
581 280 : CALL copy_gto_basis_set(soft_basis, aux_fit_soft_basis)
582 426 : CALL add_basis_set_to_container(qs_kind_set(ikind)%basis_sets, aux_fit_soft_basis, "AUX_FIT_SOFT")
583 : END DO
584 :
585 146 : END SUBROUTINE init_admm_gapw
586 :
587 : ! **************************************************************************************************
588 : !> \brief Builds the ADMM nmeighbor lists and overlap matrix on the model of qs_energies_init_hamiltonians()
589 : !> \param admm_env ...
590 : !> \param qs_env ...
591 : !> \param aux_basis_type ...
592 : ! **************************************************************************************************
593 982 : SUBROUTINE admm_init_hamiltonians(admm_env, qs_env, aux_basis_type)
594 :
595 : TYPE(admm_type), POINTER :: admm_env
596 : TYPE(qs_environment_type), POINTER :: qs_env
597 : CHARACTER(len=*) :: aux_basis_type
598 :
599 : CHARACTER(len=*), PARAMETER :: routineN = 'admm_init_hamiltonians'
600 :
601 : INTEGER :: handle, hfx_pot, ikind, nkind
602 : LOGICAL :: do_kpoints, mic, molecule_only
603 : LOGICAL, ALLOCATABLE, DIMENSION(:) :: aux_fit_present, orb_present
604 : REAL(dp) :: eps_schwarz, omega, pdist, roperator, &
605 : subcells
606 : REAL(dp), ALLOCATABLE, DIMENSION(:) :: aux_fit_radius, orb_radius
607 : REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: pair_radius
608 982 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
609 : TYPE(cell_type), POINTER :: cell
610 982 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s_aux_fit_kp, &
611 982 : matrix_s_aux_fit_vs_orb_kp
612 : TYPE(dft_control_type), POINTER :: dft_control
613 : TYPE(distribution_1d_type), POINTER :: distribution_1d
614 : TYPE(distribution_2d_type), POINTER :: distribution_2d
615 : TYPE(gto_basis_set_type), POINTER :: aux_fit_basis_set, orb_basis_set
616 : TYPE(kpoint_type), POINTER :: kpoints
617 982 : TYPE(local_atoms_type), ALLOCATABLE, DIMENSION(:) :: atom2d
618 982 : TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
619 : TYPE(mp_para_env_type), POINTER :: para_env
620 982 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
621 982 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
622 : TYPE(qs_ks_env_type), POINTER :: ks_env
623 : TYPE(section_vals_type), POINTER :: hfx_sections, neighbor_list_section
624 :
625 982 : NULLIFY (particle_set, cell, kpoints, distribution_1d, distribution_2d, molecule_set, &
626 982 : atomic_kind_set, dft_control, neighbor_list_section, aux_fit_basis_set, orb_basis_set, &
627 982 : ks_env, para_env, qs_kind_set, matrix_s_aux_fit_kp, matrix_s_aux_fit_vs_orb_kp)
628 :
629 982 : CALL timeset(routineN, handle)
630 :
631 : CALL get_qs_env(qs_env, nkind=nkind, particle_set=particle_set, cell=cell, kpoints=kpoints, &
632 : local_particles=distribution_1d, distribution_2d=distribution_2d, &
633 : molecule_set=molecule_set, atomic_kind_set=atomic_kind_set, do_kpoints=do_kpoints, &
634 982 : dft_control=dft_control, para_env=para_env, qs_kind_set=qs_kind_set)
635 3928 : ALLOCATE (orb_present(nkind), aux_fit_present(nkind))
636 6874 : ALLOCATE (orb_radius(nkind), aux_fit_radius(nkind), pair_radius(nkind, nkind))
637 982 : aux_fit_radius(:) = 0.0_dp
638 :
639 982 : molecule_only = .FALSE.
640 982 : IF (dft_control%qs_control%do_kg) molecule_only = .TRUE.
641 982 : mic = molecule_only
642 982 : IF (kpoints%nkp > 0) THEN
643 48 : mic = .FALSE.
644 934 : ELSE IF (dft_control%qs_control%semi_empirical) THEN
645 0 : mic = .TRUE.
646 : END IF
647 :
648 982 : pdist = dft_control%qs_control%pairlist_radius
649 :
650 982 : CALL section_vals_val_get(qs_env%input, "DFT%SUBCELLS", r_val=subcells)
651 982 : neighbor_list_section => section_vals_get_subs_vals(qs_env%input, "DFT%PRINT%NEIGHBOR_LISTS")
652 :
653 4776 : ALLOCATE (atom2d(nkind))
654 : CALL atom2d_build(atom2d, distribution_1d, distribution_2d, atomic_kind_set, &
655 982 : molecule_set, molecule_only, particle_set=particle_set)
656 :
657 2812 : DO ikind = 1, nkind
658 1830 : CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set, basis_type="ORB")
659 1830 : IF (ASSOCIATED(orb_basis_set)) THEN
660 1830 : orb_present(ikind) = .TRUE.
661 1830 : CALL get_gto_basis_set(gto_basis_set=orb_basis_set, kind_radius=orb_radius(ikind))
662 : ELSE
663 0 : orb_present(ikind) = .FALSE.
664 : END IF
665 :
666 1830 : CALL get_qs_kind(qs_kind_set(ikind), basis_set=aux_fit_basis_set, basis_type=aux_basis_type)
667 2812 : IF (ASSOCIATED(aux_fit_basis_set)) THEN
668 1830 : aux_fit_present(ikind) = .TRUE.
669 1830 : CALL get_gto_basis_set(gto_basis_set=aux_fit_basis_set, kind_radius=aux_fit_radius(ikind))
670 : ELSE
671 0 : aux_fit_present(ikind) = .FALSE.
672 : END IF
673 : END DO
674 :
675 982 : IF (pdist < 0.0_dp) THEN
676 : pdist = MAX(plane_distance(1, 0, 0, cell), &
677 : plane_distance(0, 1, 0, cell), &
678 2 : plane_distance(0, 0, 1, cell))
679 : END IF
680 :
681 : !In case of K-points, we need to add the HFX potential range to sab_aux_fit, because it is used
682 : !to populate AUX density and KS matrices
683 982 : roperator = 0.0_dp
684 982 : IF (do_kpoints) THEN
685 48 : hfx_sections => section_vals_get_subs_vals(qs_env%input, "DFT%XC%HF")
686 48 : CALL section_vals_val_get(hfx_sections, "INTERACTION_POTENTIAL%POTENTIAL_TYPE", i_val=hfx_pot)
687 :
688 : SELECT CASE (hfx_pot)
689 : CASE (do_potential_id)
690 26 : roperator = 0.0_dp
691 : CASE (do_potential_truncated)
692 32 : CALL section_vals_val_get(hfx_sections, "INTERACTION_POTENTIAL%CUTOFF_RADIUS", r_val=roperator)
693 : CASE (do_potential_mix_cl_trunc)
694 6 : CALL section_vals_val_get(hfx_sections, "INTERACTION_POTENTIAL%CUTOFF_RADIUS", r_val=roperator)
695 : CASE (do_potential_short)
696 0 : CALL section_vals_val_get(hfx_sections, "INTERACTION_POTENTIAL%OMEGA", r_val=omega)
697 0 : CALL section_vals_val_get(hfx_sections, "SCREENING%EPS_SCHWARZ", r_val=eps_schwarz)
698 0 : CALL erfc_cutoff(eps_schwarz, omega, roperator)
699 : CASE DEFAULT
700 48 : CPABORT("HFX potential not available for K-points (NYI)")
701 : END SELECT
702 : END IF
703 :
704 982 : CALL pair_radius_setup(aux_fit_present, aux_fit_present, aux_fit_radius, aux_fit_radius, pair_radius, pdist)
705 6514 : pair_radius = pair_radius + cutoff_screen_factor*roperator
706 : CALL build_neighbor_lists(admm_env%sab_aux_fit, particle_set, atom2d, cell, pair_radius, &
707 982 : mic=mic, molecular=molecule_only, subcells=subcells, nlname="sab_aux_fit")
708 : CALL build_neighbor_lists(admm_env%sab_aux_fit_asymm, particle_set, atom2d, cell, pair_radius, &
709 : mic=mic, symmetric=.FALSE., molecular=molecule_only, subcells=subcells, &
710 982 : nlname="sab_aux_fit_asymm")
711 982 : CALL pair_radius_setup(aux_fit_present, orb_present, aux_fit_radius, orb_radius, pair_radius)
712 : CALL build_neighbor_lists(admm_env%sab_aux_fit_vs_orb, particle_set, atom2d, cell, pair_radius, &
713 : mic=mic, symmetric=.FALSE., molecular=molecule_only, subcells=subcells, &
714 982 : nlname="sab_aux_fit_vs_orb")
715 :
716 : CALL write_neighbor_lists(admm_env%sab_aux_fit, particle_set, cell, para_env, neighbor_list_section, &
717 982 : "/SAB_AUX_FIT", "sab_aux_fit", "AUX_FIT_ORBITAL AUX_FIT_ORBITAL")
718 : CALL write_neighbor_lists(admm_env%sab_aux_fit_vs_orb, particle_set, cell, para_env, neighbor_list_section, &
719 982 : "/SAB_AUX_FIT_VS_ORB", "sab_aux_fit_vs_orb", "ORBITAL AUX_FIT_ORBITAL")
720 :
721 982 : CALL atom2d_cleanup(atom2d)
722 :
723 : !The ADMM overlap matrices (initially in qs_core_hamiltonian.F)
724 982 : CALL get_qs_env(qs_env, ks_env=ks_env)
725 :
726 982 : CALL kpoint_transitional_release(admm_env%matrix_s_aux_fit)
727 : CALL build_overlap_matrix(ks_env, matrixkp_s=matrix_s_aux_fit_kp, &
728 : matrix_name="AUX_FIT_OVERLAP", &
729 : basis_type_a=aux_basis_type, &
730 : basis_type_b=aux_basis_type, &
731 982 : sab_nl=admm_env%sab_aux_fit)
732 982 : CALL set_2d_pointer(admm_env%matrix_s_aux_fit, matrix_s_aux_fit_kp)
733 982 : CALL kpoint_transitional_release(admm_env%matrix_s_aux_fit_vs_orb)
734 : CALL build_overlap_matrix(ks_env, matrixkp_s=matrix_s_aux_fit_vs_orb_kp, &
735 : matrix_name="MIXED_OVERLAP", &
736 : basis_type_a=aux_basis_type, &
737 : basis_type_b="ORB", &
738 982 : sab_nl=admm_env%sab_aux_fit_vs_orb)
739 982 : CALL set_2d_pointer(admm_env%matrix_s_aux_fit_vs_orb, matrix_s_aux_fit_vs_orb_kp)
740 :
741 982 : CALL timestop(handle)
742 :
743 2946 : END SUBROUTINE admm_init_hamiltonians
744 :
745 : ! **************************************************************************************************
746 : !> \brief Updates the ADMM task_list and density based on the model of qs_env_update_s_mstruct()
747 : !> \param admm_env ...
748 : !> \param qs_env ...
749 : !> \param aux_basis_type ...
750 : ! **************************************************************************************************
751 978 : SUBROUTINE admm_update_s_mstruct(admm_env, qs_env, aux_basis_type)
752 :
753 : TYPE(admm_type), POINTER :: admm_env
754 : TYPE(qs_environment_type), POINTER :: qs_env
755 : CHARACTER(len=*) :: aux_basis_type
756 :
757 : CHARACTER(len=*), PARAMETER :: routineN = 'admm_update_s_mstruct'
758 :
759 : INTEGER :: handle
760 : LOGICAL :: skip_load_balance_distributed
761 : TYPE(dft_control_type), POINTER :: dft_control
762 : TYPE(qs_ks_env_type), POINTER :: ks_env
763 :
764 978 : NULLIFY (ks_env, dft_control)
765 :
766 978 : CALL timeset(routineN, handle)
767 :
768 978 : CALL get_qs_env(qs_env, ks_env=ks_env, dft_control=dft_control)
769 :
770 : !The aux_fit task_list
771 978 : skip_load_balance_distributed = dft_control%qs_control%skip_load_balance_distributed
772 978 : IF (ASSOCIATED(admm_env%task_list_aux_fit)) CALL deallocate_task_list(admm_env%task_list_aux_fit)
773 978 : CALL allocate_task_list(admm_env%task_list_aux_fit)
774 : CALL generate_qs_task_list(ks_env, admm_env%task_list_aux_fit, basis_type=aux_basis_type, &
775 : reorder_rs_grid_ranks=.FALSE., &
776 : skip_load_balance_distributed=skip_load_balance_distributed, &
777 978 : sab_orb_external=admm_env%sab_aux_fit)
778 :
779 : !The aux_fit densities
780 978 : CALL qs_rho_rebuild(admm_env%rho_aux_fit, qs_env=qs_env, admm=.TRUE.)
781 978 : CALL qs_rho_rebuild(admm_env%rho_aux_fit_buffer, qs_env=qs_env, admm=.TRUE.)
782 :
783 978 : CALL timestop(handle)
784 :
785 978 : END SUBROUTINE admm_update_s_mstruct
786 :
787 : ! **************************************************************************************************
788 : !> \brief Update the admm_gapw_env internals to the current qs_env (i.e. atomic positions)
789 : !> \param qs_env ...
790 : ! **************************************************************************************************
791 398 : SUBROUTINE update_admm_gapw(qs_env)
792 :
793 : TYPE(qs_environment_type), POINTER :: qs_env
794 :
795 : CHARACTER(len=*), PARAMETER :: routineN = 'update_admm_gapw'
796 :
797 : INTEGER :: handle, ikind, nkind
798 : LOGICAL :: paw_atom
799 : LOGICAL, ALLOCATABLE, DIMENSION(:) :: aux_present, oce_present
800 : REAL(dp) :: subcells
801 : REAL(dp), ALLOCATABLE, DIMENSION(:) :: aux_radius, oce_radius
802 398 : REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: pair_radius
803 : TYPE(admm_gapw_r3d_rs_type), POINTER :: admm_gapw_env
804 : TYPE(admm_type), POINTER :: admm_env
805 398 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
806 : TYPE(cell_type), POINTER :: cell
807 : TYPE(dft_control_type), POINTER :: dft_control
808 : TYPE(distribution_1d_type), POINTER :: distribution_1d
809 : TYPE(distribution_2d_type), POINTER :: distribution_2d
810 : TYPE(gto_basis_set_type), POINTER :: aux_fit_basis
811 398 : TYPE(local_atoms_type), ALLOCATABLE, DIMENSION(:) :: atom2d
812 398 : TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
813 : TYPE(neighbor_list_set_p_type), DIMENSION(:), &
814 398 : POINTER :: sap_oce
815 398 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
816 : TYPE(paw_proj_set_type), POINTER :: paw_proj
817 398 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: admm_kind_set, qs_kind_set
818 : TYPE(qs_ks_env_type), POINTER :: ks_env
819 :
820 398 : NULLIFY (ks_env, qs_kind_set, admm_kind_set, aux_fit_basis, cell, distribution_1d)
821 398 : NULLIFY (distribution_2d, paw_proj, particle_set, molecule_set, admm_env, admm_gapw_env)
822 398 : NULLIFY (dft_control, atomic_kind_set, sap_oce)
823 :
824 398 : CALL timeset(routineN, handle)
825 :
826 : CALL get_qs_env(qs_env, ks_env=ks_env, qs_kind_set=qs_kind_set, admm_env=admm_env, &
827 398 : dft_control=dft_control)
828 398 : admm_gapw_env => admm_env%admm_gapw_env
829 398 : admm_kind_set => admm_gapw_env%admm_kind_set
830 398 : nkind = SIZE(qs_kind_set)
831 :
832 : !Update the task lisft for the AUX_FIT_SOFT basis
833 398 : IF (ASSOCIATED(admm_gapw_env%task_list)) CALL deallocate_task_list(admm_gapw_env%task_list)
834 398 : CALL allocate_task_list(admm_gapw_env%task_list)
835 :
836 : !note: we set soft_valid to .FALSE. want to use AUX_FIT_SOFT and not the normal ORB SOFT basis
837 : CALL generate_qs_task_list(ks_env, admm_gapw_env%task_list, basis_type="AUX_FIT_SOFT", &
838 : reorder_rs_grid_ranks=.FALSE., &
839 : skip_load_balance_distributed=dft_control%qs_control%skip_load_balance_distributed, &
840 398 : sab_orb_external=admm_env%sab_aux_fit)
841 :
842 : !Update the precomputed oce integrals
843 : !a sap_oce neighbor list is required => build it here
844 1592 : ALLOCATE (aux_present(nkind), oce_present(nkind))
845 398 : aux_present = .FALSE.; oce_present = .FALSE.
846 1592 : ALLOCATE (aux_radius(nkind), oce_radius(nkind))
847 398 : aux_radius = 0.0_dp; oce_radius = 0.0_dp
848 :
849 1200 : DO ikind = 1, nkind
850 802 : CALL get_qs_kind(qs_kind_set(ikind), basis_set=aux_fit_basis, basis_type="AUX_FIT")
851 802 : IF (ASSOCIATED(aux_fit_basis)) THEN
852 802 : aux_present(ikind) = .TRUE.
853 802 : CALL get_gto_basis_set(aux_fit_basis, kind_radius=aux_radius(ikind))
854 : END IF
855 :
856 : !note: get oce info from admm_kind_set
857 802 : CALL get_qs_kind(admm_kind_set(ikind), paw_atom=paw_atom, paw_proj_set=paw_proj)
858 1200 : IF (paw_atom) THEN
859 492 : oce_present(ikind) = .TRUE.
860 492 : CALL get_paw_proj_set(paw_proj, rcprj=oce_radius(ikind))
861 : END IF
862 : END DO
863 :
864 1592 : ALLOCATE (pair_radius(nkind, nkind))
865 398 : pair_radius = 0.0_dp
866 398 : CALL pair_radius_setup(aux_present, oce_present, aux_radius, oce_radius, pair_radius)
867 :
868 : CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set, cell=cell, &
869 : distribution_2d=distribution_2d, local_particles=distribution_1d, &
870 398 : particle_set=particle_set, molecule_set=molecule_set)
871 398 : CALL section_vals_val_get(qs_env%input, "DFT%SUBCELLS", r_val=subcells)
872 :
873 1996 : ALLOCATE (atom2d(nkind))
874 : CALL atom2d_build(atom2d, distribution_1d, distribution_2d, atomic_kind_set, &
875 398 : molecule_set, .FALSE., particle_set)
876 : CALL build_neighbor_lists(sap_oce, particle_set, atom2d, cell, pair_radius, &
877 398 : subcells=subcells, operator_type="ABBA", nlname="AUX_PAW-PRJ")
878 398 : CALL atom2d_cleanup(atom2d)
879 :
880 : !actually compute the oce matrices
881 398 : CALL create_oce_set(admm_gapw_env%oce)
882 398 : CALL allocate_oce_set(admm_gapw_env%oce, nkind)
883 :
884 : !always compute the derivative, cheap anyways
885 : CALL build_oce_matrices(admm_gapw_env%oce%intac, calculate_forces=.TRUE., nder=1, &
886 : qs_kind_set=admm_kind_set, particle_set=particle_set, &
887 398 : sap_oce=sap_oce, eps_fit=dft_control%qs_control%gapw_control%eps_fit)
888 :
889 398 : CALL release_neighbor_list_sets(sap_oce)
890 :
891 398 : CALL timestop(handle)
892 :
893 1194 : END SUBROUTINE update_admm_gapw
894 :
895 : ! **************************************************************************************************
896 : !> \brief Allocates the various ADMM KS matrices
897 : !> \param admm_env ...
898 : !> \param qs_env ...
899 : ! **************************************************************************************************
900 982 : SUBROUTINE admm_alloc_ks_matrices(admm_env, qs_env)
901 :
902 : TYPE(admm_type), POINTER :: admm_env
903 : TYPE(qs_environment_type), POINTER :: qs_env
904 :
905 : CHARACTER(len=*), PARAMETER :: routineN = 'admm_alloc_ks_matrices'
906 :
907 : INTEGER :: handle, ic, ispin
908 982 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks_aux_fit_dft_kp, &
909 982 : matrix_ks_aux_fit_hfx_kp, &
910 982 : matrix_ks_aux_fit_kp, &
911 982 : matrix_s_aux_fit_kp
912 : TYPE(dft_control_type), POINTER :: dft_control
913 :
914 982 : NULLIFY (dft_control, matrix_s_aux_fit_kp, matrix_ks_aux_fit_kp, matrix_ks_aux_fit_dft_kp, matrix_ks_aux_fit_hfx_kp)
915 :
916 982 : CALL timeset(routineN, handle)
917 :
918 982 : CALL get_qs_env(qs_env, dft_control=dft_control)
919 982 : CALL get_admm_env(admm_env, matrix_s_aux_fit_kp=matrix_s_aux_fit_kp)
920 :
921 982 : CALL kpoint_transitional_release(admm_env%matrix_ks_aux_fit)
922 982 : CALL kpoint_transitional_release(admm_env%matrix_ks_aux_fit_dft)
923 982 : CALL kpoint_transitional_release(admm_env%matrix_ks_aux_fit_hfx)
924 :
925 982 : CALL dbcsr_allocate_matrix_set(matrix_ks_aux_fit_kp, dft_control%nspins, dft_control%nimages)
926 982 : CALL dbcsr_allocate_matrix_set(matrix_ks_aux_fit_dft_kp, dft_control%nspins, dft_control%nimages)
927 982 : CALL dbcsr_allocate_matrix_set(matrix_ks_aux_fit_hfx_kp, dft_control%nspins, dft_control%nimages)
928 :
929 2144 : DO ispin = 1, dft_control%nspins
930 6884 : DO ic = 1, dft_control%nimages
931 4740 : ALLOCATE (matrix_ks_aux_fit_kp(ispin, ic)%matrix)
932 : CALL dbcsr_create(matrix_ks_aux_fit_kp(ispin, ic)%matrix, template=matrix_s_aux_fit_kp(1, ic)%matrix, &
933 4740 : name="KOHN-SHAM_MATRIX for ADMM")
934 4740 : CALL cp_dbcsr_alloc_block_from_nbl(matrix_ks_aux_fit_kp(ispin, ic)%matrix, admm_env%sab_aux_fit)
935 4740 : CALL dbcsr_set(matrix_ks_aux_fit_kp(ispin, ic)%matrix, 0.0_dp)
936 :
937 4740 : ALLOCATE (matrix_ks_aux_fit_dft_kp(ispin, ic)%matrix)
938 : CALL dbcsr_create(matrix_ks_aux_fit_dft_kp(ispin, ic)%matrix, template=matrix_s_aux_fit_kp(1, 1)%matrix, &
939 4740 : name="KOHN-SHAM_MATRIX for ADMM")
940 4740 : CALL cp_dbcsr_alloc_block_from_nbl(matrix_ks_aux_fit_dft_kp(ispin, ic)%matrix, admm_env%sab_aux_fit)
941 4740 : CALL dbcsr_set(matrix_ks_aux_fit_dft_kp(ispin, ic)%matrix, 0.0_dp)
942 :
943 4740 : ALLOCATE (matrix_ks_aux_fit_hfx_kp(ispin, ic)%matrix)
944 : CALL dbcsr_create(matrix_ks_aux_fit_hfx_kp(ispin, ic)%matrix, template=matrix_s_aux_fit_kp(1, 1)%matrix, &
945 4740 : name="KOHN-SHAM_MATRIX for ADMM")
946 4740 : CALL cp_dbcsr_alloc_block_from_nbl(matrix_ks_aux_fit_hfx_kp(ispin, ic)%matrix, admm_env%sab_aux_fit)
947 5902 : CALL dbcsr_set(matrix_ks_aux_fit_hfx_kp(ispin, ic)%matrix, 0.0_dp)
948 : END DO
949 : END DO
950 :
951 : CALL set_admm_env(admm_env, &
952 : matrix_ks_aux_fit_kp=matrix_ks_aux_fit_kp, &
953 : matrix_ks_aux_fit_dft_kp=matrix_ks_aux_fit_dft_kp, &
954 982 : matrix_ks_aux_fit_hfx_kp=matrix_ks_aux_fit_hfx_kp)
955 :
956 982 : CALL timestop(handle)
957 :
958 982 : END SUBROUTINE admm_alloc_ks_matrices
959 :
960 : ! **************************************************************************************************
961 : !> \brief Add the HFX K-point contribution to the real-space Hamiltonians
962 : !> \param qs_env ...
963 : !> \param matrix_ks ...
964 : !> \param energy ...
965 : !> \param calculate_forces ...
966 : ! **************************************************************************************************
967 274 : SUBROUTINE hfx_ks_matrix_kp(qs_env, matrix_ks, energy, calculate_forces)
968 : TYPE(qs_environment_type), POINTER :: qs_env
969 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks
970 : TYPE(qs_energy_type), POINTER :: energy
971 : LOGICAL, INTENT(in) :: calculate_forces
972 :
973 : CHARACTER(LEN=*), PARAMETER :: routineN = 'hfx_ks_matrix_kp'
974 :
975 : INTEGER :: handle, img, irep, ispin, n_rep_hf, &
976 : nimages, nspins
977 : LOGICAL :: do_adiabatic_rescaling, &
978 : s_mstruct_changed, use_virial
979 : REAL(dp) :: eh1, ehfx, eold
980 274 : REAL(dp), ALLOCATABLE, DIMENSION(:) :: hf_energy
981 274 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks_aux_fit_im, matrix_ks_im
982 274 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_h, matrix_ks_aux_fit_hfx_kp, &
983 274 : matrix_ks_aux_fit_kp, matrix_ks_orb, &
984 274 : rho_ao_orb
985 : TYPE(dft_control_type), POINTER :: dft_control
986 274 : TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data
987 : TYPE(mp_para_env_type), POINTER :: para_env
988 : TYPE(pw_env_type), POINTER :: pw_env
989 : TYPE(pw_poisson_type), POINTER :: poisson_env
990 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
991 : TYPE(qs_rho_type), POINTER :: rho_orb
992 : TYPE(section_vals_type), POINTER :: adiabatic_rescaling_section, &
993 : hfx_sections, input
994 : TYPE(virial_type), POINTER :: virial
995 :
996 274 : CALL timeset(routineN, handle)
997 :
998 274 : NULLIFY (auxbas_pw_pool, dft_control, hfx_sections, input, &
999 274 : para_env, poisson_env, pw_env, virial, matrix_ks_im, &
1000 274 : matrix_ks_orb, rho_ao_orb, matrix_h, matrix_ks_aux_fit_kp, &
1001 274 : matrix_ks_aux_fit_im, matrix_ks_aux_fit_hfx_kp)
1002 :
1003 : CALL get_qs_env(qs_env=qs_env, &
1004 : dft_control=dft_control, &
1005 : input=input, &
1006 : matrix_h_kp=matrix_h, &
1007 : para_env=para_env, &
1008 : pw_env=pw_env, &
1009 : virial=virial, &
1010 : matrix_ks_im=matrix_ks_im, &
1011 : s_mstruct_changed=s_mstruct_changed, &
1012 274 : x_data=x_data)
1013 :
1014 : ! No RTP
1015 274 : IF (qs_env%run_rtp) CPABORT("No RTP implementation with K-points HFX")
1016 :
1017 : ! No adiabatic rescaling
1018 274 : adiabatic_rescaling_section => section_vals_get_subs_vals(input, "DFT%XC%ADIABATIC_RESCALING")
1019 274 : CALL section_vals_get(adiabatic_rescaling_section, explicit=do_adiabatic_rescaling)
1020 274 : IF (do_adiabatic_rescaling) CPABORT("No adiabatic rescaling implementation with K-points HFX")
1021 :
1022 274 : IF (dft_control%do_admm) THEN
1023 : CALL get_admm_env(qs_env%admm_env, matrix_ks_aux_fit_kp=matrix_ks_aux_fit_kp, &
1024 : matrix_ks_aux_fit_im=matrix_ks_aux_fit_im, &
1025 156 : matrix_ks_aux_fit_hfx_kp=matrix_ks_aux_fit_hfx_kp)
1026 : END IF
1027 :
1028 274 : nspins = dft_control%nspins
1029 274 : nimages = dft_control%nimages
1030 :
1031 274 : use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
1032 404 : IF (use_virial .AND. calculate_forces) virial%pv_fock_4c = 0.0_dp
1033 :
1034 274 : hfx_sections => section_vals_get_subs_vals(input, "DFT%XC%HF")
1035 274 : CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf)
1036 :
1037 : ! *** Initialize the auxiliary ks matrix to zero if required
1038 274 : IF (dft_control%do_admm) THEN
1039 336 : DO ispin = 1, nspins
1040 10482 : DO img = 1, nimages
1041 10326 : CALL dbcsr_set(matrix_ks_aux_fit_kp(ispin, img)%matrix, 0.0_dp)
1042 : END DO
1043 : END DO
1044 : END IF
1045 632 : DO ispin = 1, nspins
1046 15120 : DO img = 1, nimages
1047 14846 : CALL dbcsr_set(matrix_ks(ispin, img)%matrix, 0.0_dp)
1048 : END DO
1049 : END DO
1050 :
1051 822 : ALLOCATE (hf_energy(n_rep_hf))
1052 :
1053 274 : eold = 0.0_dp
1054 :
1055 548 : DO irep = 1, n_rep_hf
1056 :
1057 : ! fetch the correct matrices for normal HFX or ADMM
1058 274 : IF (dft_control%do_admm) THEN
1059 156 : CALL get_admm_env(qs_env%admm_env, matrix_ks_aux_fit_kp=matrix_ks_orb, rho_aux_fit=rho_orb)
1060 : ELSE
1061 118 : CALL get_qs_env(qs_env=qs_env, matrix_ks_kp=matrix_ks_orb, rho=rho_orb)
1062 : END IF
1063 274 : CALL qs_rho_get(rho_struct=rho_orb, rho_ao_kp=rho_ao_orb)
1064 :
1065 : ! Finally the real hfx calulation
1066 : ehfx = 0.0_dp
1067 :
1068 274 : IF (.NOT. x_data(irep, 1)%do_hfx_ri) THEN
1069 0 : CPABORT("Only RI-HFX is implemented for K-points")
1070 : END IF
1071 :
1072 : CALL hfx_ri_update_ks_kp(qs_env, x_data(irep, 1)%ri_data, matrix_ks_orb, ehfx, &
1073 : rho_ao_orb, s_mstruct_changed, nspins, &
1074 274 : x_data(irep, 1)%general_parameter%fraction)
1075 :
1076 274 : IF (calculate_forces) THEN
1077 : !Scale auxiliary density matrix for ADMMP (see Merlot2014) with gsi(ispin) to scale force
1078 50 : IF (dft_control%do_admm) THEN
1079 30 : CALL scale_dm(qs_env, rho_ao_orb, scale_back=.FALSE.)
1080 : END IF
1081 :
1082 : CALL hfx_ri_update_forces_kp(qs_env, x_data(irep, 1)%ri_data, nspins, &
1083 : x_data(irep, 1)%general_parameter%fraction, &
1084 50 : rho_ao_orb, use_virial=use_virial)
1085 :
1086 50 : IF (dft_control%do_admm) THEN
1087 30 : CALL scale_dm(qs_env, rho_ao_orb, scale_back=.TRUE.)
1088 : END IF
1089 : END IF
1090 :
1091 274 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, poisson_env=poisson_env)
1092 274 : eh1 = ehfx - eold
1093 274 : CALL pw_hfx(qs_env, eh1, hfx_sections, poisson_env, auxbas_pw_pool, irep)
1094 822 : eold = ehfx
1095 :
1096 : END DO
1097 :
1098 : ! *** Set the total HFX energy
1099 274 : energy%ex = ehfx
1100 :
1101 : ! *** Add Core-Hamiltonian-Matrix ***
1102 632 : DO ispin = 1, nspins
1103 15120 : DO img = 1, nimages
1104 : CALL dbcsr_add(matrix_ks(ispin, img)%matrix, matrix_h(1, img)%matrix, &
1105 14846 : 1.0_dp, 1.0_dp)
1106 : END DO
1107 : END DO
1108 274 : IF (use_virial .AND. calculate_forces) THEN
1109 130 : virial%pv_exx = virial%pv_exx - virial%pv_fock_4c
1110 130 : virial%pv_virial = virial%pv_virial - virial%pv_fock_4c
1111 10 : virial%pv_calculate = .FALSE.
1112 : END IF
1113 :
1114 : !update the hfx aux_fit matrix
1115 274 : IF (dft_control%do_admm) THEN
1116 336 : DO ispin = 1, nspins
1117 10482 : DO img = 1, nimages
1118 : CALL dbcsr_add(matrix_ks_aux_fit_hfx_kp(ispin, img)%matrix, matrix_ks_aux_fit_kp(ispin, img)%matrix, &
1119 10326 : 0.0_dp, 1.0_dp)
1120 : END DO
1121 : END DO
1122 : END IF
1123 :
1124 274 : CALL timestop(handle)
1125 :
1126 1096 : END SUBROUTINE hfx_ks_matrix_kp
1127 :
1128 : ! **************************************************************************************************
1129 : !> \brief Add the hfx contributions to the Hamiltonian
1130 : !>
1131 : !> \param qs_env ...
1132 : !> \param matrix_ks ...
1133 : !> \param rho ...
1134 : !> \param energy ...
1135 : !> \param calculate_forces ...
1136 : !> \param just_energy ...
1137 : !> \param v_rspace_new ...
1138 : !> \param v_tau_rspace ...
1139 : !> \param ext_xc_section ...
1140 : !> \par History
1141 : !> refactoring 03-2011 [MI]
1142 : ! **************************************************************************************************
1143 :
1144 28630 : SUBROUTINE hfx_ks_matrix(qs_env, matrix_ks, rho, energy, calculate_forces, &
1145 : just_energy, v_rspace_new, v_tau_rspace, ext_xc_section)
1146 :
1147 : TYPE(qs_environment_type), POINTER :: qs_env
1148 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks
1149 : TYPE(qs_rho_type), POINTER :: rho
1150 : TYPE(qs_energy_type), POINTER :: energy
1151 : LOGICAL, INTENT(in) :: calculate_forces, just_energy
1152 : TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: v_rspace_new, v_tau_rspace
1153 : TYPE(section_vals_type), OPTIONAL, POINTER :: ext_xc_section
1154 :
1155 : CHARACTER(LEN=*), PARAMETER :: routineN = 'hfx_ks_matrix'
1156 :
1157 : INTEGER :: handle, img, irep, ispin, mspin, &
1158 : n_rep_hf, nimages, ns, nspins
1159 : LOGICAL :: distribute_fock_matrix, &
1160 : do_adiabatic_rescaling, &
1161 : hfx_treat_lsd_in_core, &
1162 : s_mstruct_changed, use_virial
1163 : REAL(dp) :: eh1, ehfx, ehfxrt, eold
1164 28630 : REAL(dp), ALLOCATABLE, DIMENSION(:) :: hf_energy
1165 28630 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks_1d, matrix_ks_aux_fit, &
1166 28630 : matrix_ks_aux_fit_hfx, matrix_ks_aux_fit_im, matrix_ks_im, rho_ao_1d, rho_ao_resp
1167 28630 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_h, matrix_h_im, matrix_ks_orb, &
1168 28630 : rho_ao_orb
1169 : TYPE(dft_control_type), POINTER :: dft_control
1170 28630 : TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data
1171 28630 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mo_array
1172 : TYPE(mp_para_env_type), POINTER :: para_env
1173 : TYPE(pw_env_type), POINTER :: pw_env
1174 : TYPE(pw_poisson_type), POINTER :: poisson_env
1175 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1176 : TYPE(qs_rho_type), POINTER :: rho_orb
1177 : TYPE(rt_prop_type), POINTER :: rtp
1178 : TYPE(section_vals_type), POINTER :: adiabatic_rescaling_section, &
1179 : hfx_sections, input
1180 : TYPE(virial_type), POINTER :: virial
1181 :
1182 28630 : CALL timeset(routineN, handle)
1183 :
1184 28630 : NULLIFY (auxbas_pw_pool, dft_control, hfx_sections, input, &
1185 28630 : para_env, poisson_env, pw_env, virial, matrix_ks_im, &
1186 28630 : matrix_ks_orb, rho_ao_orb, matrix_h, matrix_h_im, matrix_ks_aux_fit, &
1187 28630 : matrix_ks_aux_fit_im, matrix_ks_aux_fit_hfx)
1188 :
1189 : CALL get_qs_env(qs_env=qs_env, &
1190 : dft_control=dft_control, &
1191 : input=input, &
1192 : matrix_h_kp=matrix_h, &
1193 : matrix_h_im_kp=matrix_h_im, &
1194 : para_env=para_env, &
1195 : pw_env=pw_env, &
1196 : virial=virial, &
1197 : matrix_ks_im=matrix_ks_im, &
1198 : s_mstruct_changed=s_mstruct_changed, &
1199 28630 : x_data=x_data)
1200 :
1201 28630 : IF (dft_control%do_admm) THEN
1202 : CALL get_admm_env(qs_env%admm_env, mos_aux_fit=mo_array, matrix_ks_aux_fit=matrix_ks_aux_fit, &
1203 12894 : matrix_ks_aux_fit_im=matrix_ks_aux_fit_im, matrix_ks_aux_fit_hfx=matrix_ks_aux_fit_hfx)
1204 : ELSE
1205 15736 : CALL get_qs_env(qs_env=qs_env, mos=mo_array)
1206 : END IF
1207 :
1208 28630 : nspins = dft_control%nspins
1209 28630 : nimages = dft_control%nimages
1210 :
1211 28630 : use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
1212 :
1213 28942 : IF (use_virial .AND. calculate_forces) virial%pv_fock_4c = 0.0_dp
1214 :
1215 28630 : hfx_sections => section_vals_get_subs_vals(input, "DFT%XC%HF")
1216 28630 : IF (PRESENT(ext_xc_section)) hfx_sections => section_vals_get_subs_vals(ext_xc_section, "HF")
1217 :
1218 28630 : CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf)
1219 : CALL section_vals_val_get(hfx_sections, "TREAT_LSD_IN_CORE", l_val=hfx_treat_lsd_in_core, &
1220 28630 : i_rep_section=1)
1221 28630 : adiabatic_rescaling_section => section_vals_get_subs_vals(input, "DFT%XC%ADIABATIC_RESCALING")
1222 28630 : CALL section_vals_get(adiabatic_rescaling_section, explicit=do_adiabatic_rescaling)
1223 :
1224 : ! *** Initialize the auxiliary ks matrix to zero if required
1225 28630 : IF (dft_control%do_admm) THEN
1226 28256 : DO ispin = 1, nspins
1227 28256 : CALL dbcsr_set(matrix_ks_aux_fit(ispin)%matrix, 0.0_dp)
1228 : END DO
1229 : END IF
1230 63010 : DO ispin = 1, nspins
1231 97390 : DO img = 1, nimages
1232 68760 : CALL dbcsr_set(matrix_ks(ispin, img)%matrix, 0.0_dp)
1233 : END DO
1234 : END DO
1235 :
1236 28630 : CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf)
1237 :
1238 85890 : ALLOCATE (hf_energy(n_rep_hf))
1239 :
1240 28630 : eold = 0.0_dp
1241 :
1242 57316 : DO irep = 1, n_rep_hf
1243 : ! Remember: Vhfx is added, energy is calclulated from total Vhfx,
1244 : ! so energy of last iteration is correct
1245 :
1246 28686 : IF (do_adiabatic_rescaling .AND. hfx_treat_lsd_in_core) THEN
1247 0 : CPABORT("HFX_TREAT_LSD_IN_CORE not implemented for adiabatically rescaled hybrids")
1248 : END IF
1249 : ! everything is calculated with adiabatic rescaling but the potential is not added in a first step
1250 28686 : distribute_fock_matrix = .NOT. do_adiabatic_rescaling
1251 :
1252 28686 : mspin = 1
1253 28686 : IF (hfx_treat_lsd_in_core) mspin = nspins
1254 :
1255 : ! fetch the correct matrices for normal HFX or ADMM
1256 28686 : IF (dft_control%do_admm) THEN
1257 12894 : CALL get_admm_env(qs_env%admm_env, matrix_ks_aux_fit=matrix_ks_1d, rho_aux_fit=rho_orb)
1258 12894 : ns = SIZE(matrix_ks_1d)
1259 12894 : matrix_ks_orb(1:ns, 1:1) => matrix_ks_1d(1:ns)
1260 : ELSE
1261 15792 : CALL get_qs_env(qs_env=qs_env, matrix_ks_kp=matrix_ks_orb, rho=rho_orb)
1262 : END IF
1263 28686 : CALL qs_rho_get(rho_struct=rho_orb, rho_ao_kp=rho_ao_orb)
1264 : ! Finally the real hfx calulation
1265 28686 : ehfx = 0.0_dp
1266 :
1267 28686 : IF (x_data(irep, 1)%do_hfx_ri) THEN
1268 :
1269 : CALL hfx_ri_update_ks(qs_env, x_data(irep, 1)%ri_data, matrix_ks_orb, ehfx, &
1270 : mo_array, rho_ao_orb, &
1271 : s_mstruct_changed, nspins, &
1272 1372 : x_data(irep, 1)%general_parameter%fraction)
1273 1372 : IF (dft_control%do_admm) THEN
1274 : !for ADMMS, we need the exchange matrix k(d) for both spins
1275 382 : DO ispin = 1, nspins
1276 : CALL dbcsr_copy(matrix_ks_aux_fit_hfx(ispin)%matrix, matrix_ks_orb(ispin, 1)%matrix, &
1277 382 : name="HF exch. part of matrix_ks_aux_fit for ADMMS")
1278 : END DO
1279 : END IF
1280 :
1281 : ELSE
1282 :
1283 54640 : DO ispin = 1, mspin
1284 : CALL integrate_four_center(qs_env, x_data, matrix_ks_orb, eh1, rho_ao_orb, hfx_sections, &
1285 : para_env, s_mstruct_changed, irep, distribute_fock_matrix, &
1286 27326 : ispin=ispin)
1287 54640 : ehfx = ehfx + eh1
1288 : END DO
1289 : END IF
1290 :
1291 28686 : IF (calculate_forces .AND. .NOT. do_adiabatic_rescaling) THEN
1292 : !Scale auxiliary density matrix for ADMMP (see Merlot2014) with gsi(ispin) to scale force
1293 794 : IF (dft_control%do_admm) THEN
1294 286 : CALL scale_dm(qs_env, rho_ao_orb, scale_back=.FALSE.)
1295 : END IF
1296 794 : NULLIFY (rho_ao_resp)
1297 :
1298 794 : IF (x_data(irep, 1)%do_hfx_ri) THEN
1299 :
1300 : CALL hfx_ri_update_forces(qs_env, x_data(irep, 1)%ri_data, nspins, &
1301 : x_data(irep, 1)%general_parameter%fraction, &
1302 : rho_ao=rho_ao_orb, mos=mo_array, &
1303 : rho_ao_resp=rho_ao_resp, &
1304 50 : use_virial=use_virial)
1305 :
1306 : ELSE
1307 :
1308 : CALL derivatives_four_center(qs_env, rho_ao_orb, rho_ao_resp, hfx_sections, &
1309 744 : para_env, irep, use_virial)
1310 :
1311 : END IF
1312 :
1313 : !Scale auxiliary density matrix for ADMMP back with 1/gsi(ispin)
1314 794 : IF (dft_control%do_admm) THEN
1315 286 : CALL scale_dm(qs_env, rho_ao_orb, scale_back=.TRUE.)
1316 : END IF
1317 : END IF
1318 :
1319 : !! If required, the calculation of the forces will be done later with adiabatic rescaling
1320 28686 : IF (do_adiabatic_rescaling) hf_energy(irep) = ehfx
1321 :
1322 : ! special case RTP/EMD we have a full complex density and HFX has a contribution from the imaginary part
1323 28686 : ehfxrt = 0.0_dp
1324 28686 : IF (qs_env%run_rtp) THEN
1325 :
1326 430 : CALL get_qs_env(qs_env=qs_env, rtp=rtp)
1327 908 : DO ispin = 1, nspins
1328 908 : CALL dbcsr_set(matrix_ks_im(ispin)%matrix, 0.0_dp)
1329 : END DO
1330 430 : IF (dft_control%do_admm) THEN
1331 : ! matrix_ks_orb => matrix_ks_aux_fit_im
1332 92 : ns = SIZE(matrix_ks_aux_fit_im)
1333 92 : matrix_ks_orb(1:ns, 1:1) => matrix_ks_aux_fit_im(1:ns)
1334 200 : DO ispin = 1, nspins
1335 200 : CALL dbcsr_set(matrix_ks_aux_fit_im(ispin)%matrix, 0.0_dp)
1336 : END DO
1337 : ELSE
1338 : ! matrix_ks_orb => matrix_ks_im
1339 338 : ns = SIZE(matrix_ks_im)
1340 338 : matrix_ks_orb(1:ns, 1:1) => matrix_ks_im(1:ns)
1341 : END IF
1342 :
1343 430 : CALL qs_rho_get(rho_orb, rho_ao_im=rho_ao_1d)
1344 430 : ns = SIZE(rho_ao_1d)
1345 430 : rho_ao_orb(1:ns, 1:1) => rho_ao_1d(1:ns)
1346 :
1347 430 : ehfxrt = 0.0_dp
1348 :
1349 430 : IF (x_data(irep, 1)%do_hfx_ri) THEN
1350 : CALL hfx_ri_update_ks(qs_env, x_data(irep, 1)%ri_data, matrix_ks_orb, ehfx, &
1351 : mo_array, rho_ao_orb, &
1352 : .FALSE., nspins, &
1353 0 : x_data(irep, 1)%general_parameter%fraction)
1354 0 : IF (dft_control%do_admm) THEN
1355 : !for ADMMS, we need the exchange matrix k(d) for both spins
1356 0 : DO ispin = 1, nspins
1357 : CALL dbcsr_copy(matrix_ks_aux_fit_hfx(ispin)%matrix, matrix_ks_orb(ispin, 1)%matrix, &
1358 0 : name="HF exch. part of matrix_ks_aux_fit for ADMMS")
1359 : END DO
1360 : END IF
1361 :
1362 : ELSE
1363 860 : DO ispin = 1, mspin
1364 : CALL integrate_four_center(qs_env, x_data, matrix_ks_orb, eh1, rho_ao_orb, hfx_sections, &
1365 : para_env, .FALSE., irep, distribute_fock_matrix, &
1366 430 : ispin=ispin)
1367 860 : ehfxrt = ehfxrt + eh1
1368 : END DO
1369 : END IF
1370 :
1371 430 : IF (calculate_forces .AND. .NOT. do_adiabatic_rescaling) THEN
1372 242 : NULLIFY (rho_ao_resp)
1373 :
1374 242 : IF (x_data(irep, 1)%do_hfx_ri) THEN
1375 :
1376 : CALL hfx_ri_update_forces(qs_env, x_data(irep, 1)%ri_data, nspins, &
1377 : x_data(irep, 1)%general_parameter%fraction, &
1378 : rho_ao=rho_ao_orb, mos=mo_array, &
1379 0 : use_virial=use_virial)
1380 :
1381 : ELSE
1382 : CALL derivatives_four_center(qs_env, rho_ao_orb, rho_ao_resp, hfx_sections, &
1383 242 : para_env, irep, use_virial)
1384 : END IF
1385 : END IF
1386 :
1387 : !! If required, the calculation of the forces will be done later with adiabatic rescaling
1388 430 : IF (do_adiabatic_rescaling) hf_energy(irep) = ehfx + ehfxrt
1389 :
1390 430 : IF (dft_control%rtp_control%velocity_gauge) THEN
1391 0 : CPASSERT(ASSOCIATED(matrix_h_im))
1392 0 : DO ispin = 1, nspins
1393 : CALL dbcsr_add(matrix_ks_im(ispin)%matrix, matrix_h_im(1, 1)%matrix, &
1394 0 : 1.0_dp, 1.0_dp)
1395 : END DO
1396 : END IF
1397 :
1398 : END IF
1399 :
1400 57316 : IF (.NOT. qs_env%run_rtp) THEN
1401 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
1402 28256 : poisson_env=poisson_env)
1403 28256 : eh1 = ehfx - eold
1404 28256 : CALL pw_hfx(qs_env, eh1, hfx_sections, poisson_env, auxbas_pw_pool, irep)
1405 28256 : eold = ehfx
1406 : END IF
1407 :
1408 : END DO
1409 :
1410 : ! *** Set the total HFX energy
1411 28630 : energy%ex = ehfx + ehfxrt
1412 :
1413 : ! *** Add Core-Hamiltonian-Matrix ***
1414 63010 : DO ispin = 1, nspins
1415 97390 : DO img = 1, nimages
1416 : CALL dbcsr_add(matrix_ks(ispin, img)%matrix, matrix_h(1, img)%matrix, &
1417 68760 : 1.0_dp, 1.0_dp)
1418 : END DO
1419 : END DO
1420 28630 : IF (use_virial .AND. calculate_forces) THEN
1421 312 : virial%pv_exx = virial%pv_exx - virial%pv_fock_4c
1422 312 : virial%pv_virial = virial%pv_virial - virial%pv_fock_4c
1423 24 : virial%pv_calculate = .FALSE.
1424 : END IF
1425 :
1426 : !! If we perform adiabatic rescaling we are now able to rescale the xc-potential
1427 28630 : IF (do_adiabatic_rescaling) THEN
1428 : CALL rescale_xc_potential(qs_env, matrix_ks, rho, energy, v_rspace_new, v_tau_rspace, &
1429 44 : hf_energy, just_energy, calculate_forces, use_virial)
1430 : END IF ! do_adiabatic_rescaling
1431 :
1432 : !update the hfx aux_fit matrixIF (dft_control%do_admm) THEN
1433 28630 : IF (dft_control%do_admm) THEN
1434 28256 : DO ispin = 1, nspins
1435 : CALL dbcsr_add(matrix_ks_aux_fit_hfx(ispin)%matrix, matrix_ks_aux_fit(ispin)%matrix, &
1436 28256 : 0.0_dp, 1.0_dp)
1437 : END DO
1438 : END IF
1439 :
1440 28630 : CALL timestop(handle)
1441 :
1442 143150 : END SUBROUTINE hfx_ks_matrix
1443 :
1444 : ! **************************************************************************************************
1445 : !> \brief This routine modifies the xc section depending on the potential type
1446 : !> used for the HF exchange and the resulting correction term. Currently
1447 : !> three types of corrections are implemented:
1448 : !>
1449 : !> coulomb: Ex,hf = Ex,hf' + (PBEx-PBEx')
1450 : !> shortrange: Ex,hf = Ex,hf' + (XWPBEX-XWPBEX')
1451 : !> truncated: Ex,hf = Ex,hf' + ( (XWPBEX0-PBE_HOLE_TC_LR) -(XWPBEX0-PBE_HOLE_TC_LR)' )
1452 : !>
1453 : !> with ' denoting the auxiliary basis set and
1454 : !>
1455 : !> PBEx: PBE exchange functional
1456 : !> XWPBEX: PBE exchange hole for short-range potential (erfc(omega*r)/r)
1457 : !> XWPBEX0: PBE exchange hole for standard coulomb potential
1458 : !> PBE_HOLE_TC_LR: PBE exchange hole for longrange truncated coulomb potential
1459 : !>
1460 : !> Above explanation is correct for the deafult case. If a specific functional is requested
1461 : !> for the correction term (cfun), we get
1462 : !> Ex,hf = Ex,hf' + (cfun-cfun')
1463 : !> for all cases of operators.
1464 : !>
1465 : !> \param x_data ...
1466 : !> \param xc_section the original xc_section
1467 : !> \param admm_env the ADMM environment
1468 : !> \par History
1469 : !> 12.2009 created [Manuel Guidon]
1470 : !> 05.2021 simplify for case of no correction [JGH]
1471 : !> \author Manuel Guidon
1472 : ! **************************************************************************************************
1473 546 : SUBROUTINE create_admm_xc_section(x_data, xc_section, admm_env)
1474 : TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data
1475 : TYPE(section_vals_type), POINTER :: xc_section
1476 : TYPE(admm_type), POINTER :: admm_env
1477 :
1478 : LOGICAL, PARAMETER :: debug_functional = .FALSE.
1479 : #if defined (__LIBXC)
1480 : REAL(KIND=dp), PARAMETER :: x_factor_c = 0.930525736349100025_dp
1481 : #endif
1482 :
1483 : CHARACTER(LEN=20) :: name_x_func
1484 : INTEGER :: hfx_potential_type, ifun, iounit, nfun
1485 : LOGICAL :: funct_found
1486 : REAL(dp) :: cutoff_radius, hfx_fraction, omega, &
1487 : scale_coulomb, scale_longrange, scale_x
1488 : TYPE(cp_logger_type), POINTER :: logger
1489 : TYPE(section_vals_type), POINTER :: xc_fun, xc_fun_section
1490 :
1491 546 : logger => cp_get_default_logger()
1492 546 : NULLIFY (admm_env%xc_section_aux, admm_env%xc_section_primary)
1493 :
1494 : !! ** Duplicate existing xc-section
1495 546 : CALL section_vals_duplicate(xc_section, admm_env%xc_section_aux)
1496 546 : CALL section_vals_duplicate(xc_section, admm_env%xc_section_primary)
1497 : !** Now modify the auxiliary basis
1498 : !** First remove all functionals
1499 546 : xc_fun_section => section_vals_get_subs_vals(admm_env%xc_section_aux, "XC_FUNCTIONAL")
1500 :
1501 : !* Overwrite possible shortcut
1502 : CALL section_vals_val_set(xc_fun_section, "_SECTION_PARAMETERS_", &
1503 546 : i_val=xc_funct_no_shortcut)
1504 :
1505 : !** Get number of Functionals in the list
1506 546 : ifun = 0
1507 546 : nfun = 0
1508 436 : DO
1509 982 : ifun = ifun + 1
1510 982 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1511 982 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1512 436 : nfun = nfun + 1
1513 : END DO
1514 :
1515 : ifun = 0
1516 982 : DO ifun = 1, nfun
1517 436 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=1)
1518 436 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1519 982 : CALL section_vals_remove_values(xc_fun)
1520 : END DO
1521 :
1522 546 : IF (ASSOCIATED(x_data)) THEN
1523 536 : hfx_potential_type = x_data(1, 1)%potential_parameter%potential_type
1524 536 : hfx_fraction = x_data(1, 1)%general_parameter%fraction
1525 : ELSE
1526 10 : CPWARN("ADMM requested without a DFT%XC%HF section. It will be ignored for the SCF.")
1527 10 : admm_env%aux_exch_func = do_admm_aux_exch_func_none
1528 : END IF
1529 :
1530 : !in case of no admm exchange corr., no auxiliary exchange functional needed
1531 546 : IF (admm_env%aux_exch_func == do_admm_aux_exch_func_none) THEN
1532 : CALL section_vals_val_set(xc_fun_section, "_SECTION_PARAMETERS_", &
1533 124 : i_val=xc_none)
1534 : hfx_fraction = 0.0_dp
1535 : ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_default) THEN
1536 : ! default PBE Functional
1537 : !! ** Add functionals evaluated with auxiliary basis
1538 192 : SELECT CASE (hfx_potential_type)
1539 : CASE (do_potential_coulomb)
1540 : CALL section_vals_val_set(xc_fun_section, "PBE%_SECTION_PARAMETERS_", &
1541 192 : l_val=.TRUE.)
1542 : CALL section_vals_val_set(xc_fun_section, "PBE%SCALE_X", &
1543 192 : r_val=-hfx_fraction)
1544 : CALL section_vals_val_set(xc_fun_section, "PBE%SCALE_C", &
1545 192 : r_val=0.0_dp)
1546 : CASE (do_potential_short)
1547 6 : omega = x_data(1, 1)%potential_parameter%omega
1548 : CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1549 6 : l_val=.TRUE.)
1550 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1551 6 : r_val=-hfx_fraction)
1552 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1553 6 : r_val=0.0_dp)
1554 : CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1555 6 : r_val=omega)
1556 : CASE (do_potential_truncated)
1557 50 : cutoff_radius = x_data(1, 1)%potential_parameter%cutoff_radius
1558 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%_SECTION_PARAMETERS_", &
1559 50 : l_val=.TRUE.)
1560 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1561 50 : r_val=hfx_fraction)
1562 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
1563 50 : r_val=cutoff_radius)
1564 : CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1565 50 : l_val=.TRUE.)
1566 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1567 50 : r_val=0.0_dp)
1568 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1569 50 : r_val=-hfx_fraction)
1570 : CASE (do_potential_long)
1571 2 : omega = x_data(1, 1)%potential_parameter%omega
1572 : CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1573 2 : l_val=.TRUE.)
1574 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1575 2 : r_val=hfx_fraction)
1576 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1577 2 : r_val=-hfx_fraction)
1578 : CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1579 2 : r_val=omega)
1580 : CASE (do_potential_mix_cl)
1581 2 : omega = x_data(1, 1)%potential_parameter%omega
1582 2 : scale_coulomb = x_data(1, 1)%potential_parameter%scale_coulomb
1583 2 : scale_longrange = x_data(1, 1)%potential_parameter%scale_longrange
1584 : CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1585 2 : l_val=.TRUE.)
1586 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1587 2 : r_val=hfx_fraction*scale_longrange)
1588 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1589 2 : r_val=-hfx_fraction*(scale_longrange + scale_coulomb))
1590 : CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1591 2 : r_val=omega)
1592 : CASE (do_potential_mix_cl_trunc)
1593 2 : omega = x_data(1, 1)%potential_parameter%omega
1594 2 : cutoff_radius = x_data(1, 1)%potential_parameter%cutoff_radius
1595 2 : scale_coulomb = x_data(1, 1)%potential_parameter%scale_coulomb
1596 2 : scale_longrange = x_data(1, 1)%potential_parameter%scale_longrange
1597 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%_SECTION_PARAMETERS_", &
1598 2 : l_val=.TRUE.)
1599 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1600 2 : r_val=hfx_fraction*(scale_longrange + scale_coulomb))
1601 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
1602 2 : r_val=cutoff_radius)
1603 : CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1604 2 : l_val=.TRUE.)
1605 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1606 2 : r_val=hfx_fraction*scale_longrange)
1607 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1608 2 : r_val=-hfx_fraction*(scale_longrange + scale_coulomb))
1609 : CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1610 2 : r_val=omega)
1611 : CASE DEFAULT
1612 254 : CPABORT("Unknown potential operator!")
1613 : END SELECT
1614 :
1615 : !** Now modify the functionals for the primary basis
1616 254 : xc_fun_section => section_vals_get_subs_vals(admm_env%xc_section_primary, "XC_FUNCTIONAL")
1617 : !* Overwrite possible shortcut
1618 : CALL section_vals_val_set(xc_fun_section, "_SECTION_PARAMETERS_", &
1619 254 : i_val=xc_funct_no_shortcut)
1620 :
1621 192 : SELECT CASE (hfx_potential_type)
1622 : CASE (do_potential_coulomb)
1623 192 : ifun = 0
1624 192 : funct_found = .FALSE.
1625 : DO
1626 352 : ifun = ifun + 1
1627 352 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1628 352 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1629 352 : IF (xc_fun%section%name == "PBE") THEN
1630 154 : funct_found = .TRUE.
1631 : END IF
1632 : END DO
1633 192 : IF (.NOT. funct_found) THEN
1634 : CALL section_vals_val_set(xc_fun_section, "PBE%_SECTION_PARAMETERS_", &
1635 38 : l_val=.TRUE.)
1636 : CALL section_vals_val_set(xc_fun_section, "PBE%SCALE_X", &
1637 38 : r_val=hfx_fraction)
1638 : CALL section_vals_val_set(xc_fun_section, "PBE%SCALE_C", &
1639 38 : r_val=0.0_dp)
1640 : ELSE
1641 : CALL section_vals_val_get(xc_fun_section, "PBE%SCALE_X", &
1642 154 : r_val=scale_x)
1643 154 : scale_x = scale_x + hfx_fraction
1644 : CALL section_vals_val_set(xc_fun_section, "PBE%SCALE_X", &
1645 154 : r_val=scale_x)
1646 : END IF
1647 : CASE (do_potential_short)
1648 6 : omega = x_data(1, 1)%potential_parameter%omega
1649 6 : ifun = 0
1650 6 : funct_found = .FALSE.
1651 : DO
1652 18 : ifun = ifun + 1
1653 18 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1654 18 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1655 18 : IF (xc_fun%section%name == "XWPBE") THEN
1656 6 : funct_found = .TRUE.
1657 : END IF
1658 : END DO
1659 6 : IF (.NOT. funct_found) THEN
1660 : CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1661 0 : l_val=.TRUE.)
1662 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1663 0 : r_val=hfx_fraction)
1664 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1665 0 : r_val=0.0_dp)
1666 : CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1667 0 : r_val=omega)
1668 : ELSE
1669 : CALL section_vals_val_get(xc_fun_section, "XWPBE%SCALE_X", &
1670 6 : r_val=scale_x)
1671 6 : scale_x = scale_x + hfx_fraction
1672 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1673 6 : r_val=scale_x)
1674 : END IF
1675 : CASE (do_potential_long)
1676 2 : omega = x_data(1, 1)%potential_parameter%omega
1677 2 : ifun = 0
1678 2 : funct_found = .FALSE.
1679 : DO
1680 10 : ifun = ifun + 1
1681 10 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1682 10 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1683 10 : IF (xc_fun%section%name == "XWPBE") THEN
1684 0 : funct_found = .TRUE.
1685 : END IF
1686 : END DO
1687 2 : IF (.NOT. funct_found) THEN
1688 : CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1689 2 : l_val=.TRUE.)
1690 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1691 2 : r_val=-hfx_fraction)
1692 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1693 2 : r_val=hfx_fraction)
1694 : CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1695 2 : r_val=omega)
1696 : ELSE
1697 : CALL section_vals_val_get(xc_fun_section, "XWPBE%SCALE_X", &
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_X", &
1701 0 : r_val=scale_x)
1702 : CALL section_vals_val_get(xc_fun_section, "XWPBE%SCALE_X0", &
1703 0 : r_val=scale_x)
1704 0 : scale_x = scale_x + hfx_fraction
1705 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1706 0 : r_val=scale_x)
1707 :
1708 : CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1709 0 : r_val=omega)
1710 : END IF
1711 : CASE (do_potential_truncated)
1712 50 : cutoff_radius = x_data(1, 1)%potential_parameter%cutoff_radius
1713 50 : ifun = 0
1714 50 : funct_found = .FALSE.
1715 : DO
1716 74 : ifun = ifun + 1
1717 74 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1718 74 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1719 74 : IF (xc_fun%section%name == "PBE_HOLE_T_C_LR") THEN
1720 0 : funct_found = .TRUE.
1721 : END IF
1722 : END DO
1723 50 : IF (.NOT. funct_found) THEN
1724 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%_SECTION_PARAMETERS_", &
1725 50 : l_val=.TRUE.)
1726 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1727 50 : r_val=-hfx_fraction)
1728 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
1729 50 : r_val=cutoff_radius)
1730 : ELSE
1731 : CALL section_vals_val_get(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1732 0 : r_val=scale_x)
1733 0 : scale_x = scale_x - hfx_fraction
1734 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1735 0 : r_val=scale_x)
1736 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
1737 0 : r_val=cutoff_radius)
1738 : END IF
1739 50 : ifun = 0
1740 50 : funct_found = .FALSE.
1741 : DO
1742 124 : ifun = ifun + 1
1743 124 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1744 124 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1745 124 : IF (xc_fun%section%name == "XWPBE") THEN
1746 0 : funct_found = .TRUE.
1747 : END IF
1748 : END DO
1749 50 : IF (.NOT. funct_found) THEN
1750 : CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1751 50 : l_val=.TRUE.)
1752 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1753 50 : r_val=hfx_fraction)
1754 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1755 50 : r_val=0.0_dp)
1756 :
1757 : ELSE
1758 : CALL section_vals_val_get(xc_fun_section, "XWPBE%SCALE_X0", &
1759 0 : r_val=scale_x)
1760 0 : scale_x = scale_x + hfx_fraction
1761 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1762 0 : r_val=scale_x)
1763 : END IF
1764 : CASE (do_potential_mix_cl_trunc)
1765 2 : cutoff_radius = x_data(1, 1)%potential_parameter%cutoff_radius
1766 2 : omega = x_data(1, 1)%potential_parameter%omega
1767 2 : scale_coulomb = x_data(1, 1)%potential_parameter%scale_coulomb
1768 2 : scale_longrange = x_data(1, 1)%potential_parameter%scale_longrange
1769 2 : ifun = 0
1770 2 : funct_found = .FALSE.
1771 : DO
1772 6 : ifun = ifun + 1
1773 6 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1774 6 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1775 6 : IF (xc_fun%section%name == "PBE_HOLE_T_C_LR") THEN
1776 0 : funct_found = .TRUE.
1777 : END IF
1778 : END DO
1779 2 : IF (.NOT. funct_found) THEN
1780 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%_SECTION_PARAMETERS_", &
1781 2 : l_val=.TRUE.)
1782 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1783 2 : r_val=-hfx_fraction*(scale_coulomb + scale_longrange))
1784 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
1785 2 : r_val=cutoff_radius)
1786 :
1787 : ELSE
1788 : CALL section_vals_val_get(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1789 0 : r_val=scale_x)
1790 0 : scale_x = scale_x - hfx_fraction*(scale_coulomb + scale_longrange)
1791 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1792 0 : r_val=scale_x)
1793 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
1794 0 : r_val=cutoff_radius)
1795 : END IF
1796 2 : ifun = 0
1797 2 : funct_found = .FALSE.
1798 : DO
1799 8 : ifun = ifun + 1
1800 8 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1801 8 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1802 8 : IF (xc_fun%section%name == "XWPBE") THEN
1803 2 : funct_found = .TRUE.
1804 : END IF
1805 : END DO
1806 2 : IF (.NOT. funct_found) THEN
1807 : CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1808 0 : l_val=.TRUE.)
1809 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1810 0 : r_val=hfx_fraction*(scale_coulomb + scale_longrange))
1811 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1812 0 : r_val=-hfx_fraction*scale_longrange)
1813 : CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1814 0 : r_val=omega)
1815 :
1816 : ELSE
1817 : CALL section_vals_val_get(xc_fun_section, "XWPBE%SCALE_X0", &
1818 2 : r_val=scale_x)
1819 2 : scale_x = scale_x + hfx_fraction*(scale_coulomb + scale_longrange)
1820 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1821 2 : r_val=scale_x)
1822 : CALL section_vals_val_get(xc_fun_section, "XWPBE%SCALE_X", &
1823 2 : r_val=scale_x)
1824 2 : scale_x = scale_x - hfx_fraction*scale_longrange
1825 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1826 2 : r_val=scale_x)
1827 :
1828 : CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1829 2 : r_val=omega)
1830 : END IF
1831 : CASE (do_potential_mix_cl)
1832 2 : omega = x_data(1, 1)%potential_parameter%omega
1833 2 : scale_coulomb = x_data(1, 1)%potential_parameter%scale_coulomb
1834 2 : scale_longrange = x_data(1, 1)%potential_parameter%scale_longrange
1835 2 : ifun = 0
1836 2 : funct_found = .FALSE.
1837 : DO
1838 6 : ifun = ifun + 1
1839 6 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1840 6 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1841 6 : IF (xc_fun%section%name == "XWPBE") THEN
1842 2 : funct_found = .TRUE.
1843 : END IF
1844 : END DO
1845 256 : IF (.NOT. funct_found) THEN
1846 : CALL section_vals_val_set(xc_fun_section, "XWPBE%_SECTION_PARAMETERS_", &
1847 0 : l_val=.TRUE.)
1848 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1849 0 : r_val=hfx_fraction*(scale_coulomb + scale_longrange))
1850 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1851 0 : r_val=-hfx_fraction*scale_longrange)
1852 : CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1853 0 : r_val=omega)
1854 :
1855 : ELSE
1856 : CALL section_vals_val_get(xc_fun_section, "XWPBE%SCALE_X0", &
1857 2 : r_val=scale_x)
1858 2 : scale_x = scale_x + hfx_fraction*(scale_coulomb + scale_longrange)
1859 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X0", &
1860 2 : r_val=scale_x)
1861 :
1862 : CALL section_vals_val_get(xc_fun_section, "XWPBE%SCALE_X", &
1863 2 : r_val=scale_x)
1864 2 : scale_x = scale_x - hfx_fraction*scale_longrange
1865 : CALL section_vals_val_set(xc_fun_section, "XWPBE%SCALE_X", &
1866 2 : r_val=scale_x)
1867 :
1868 : CALL section_vals_val_set(xc_fun_section, "XWPBE%OMEGA", &
1869 2 : r_val=omega)
1870 : END IF
1871 : END SELECT
1872 : ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_default_libxc) THEN
1873 : ! default PBE Functional
1874 : !! ** Add functionals evaluated with auxiliary basis
1875 : #if defined (__LIBXC)
1876 4 : SELECT CASE (hfx_potential_type)
1877 : CASE (do_potential_coulomb)
1878 : CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
1879 4 : l_val=.TRUE.)
1880 : CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
1881 4 : r_val=-hfx_fraction)
1882 : CASE (do_potential_short)
1883 2 : omega = x_data(1, 1)%potential_parameter%omega
1884 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
1885 2 : l_val=.TRUE.)
1886 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
1887 2 : r_val=-hfx_fraction)
1888 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
1889 2 : r_val=omega)
1890 : CASE (do_potential_truncated)
1891 0 : cutoff_radius = x_data(1, 1)%potential_parameter%cutoff_radius
1892 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%_SECTION_PARAMETERS_", &
1893 0 : l_val=.TRUE.)
1894 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1895 0 : r_val=hfx_fraction)
1896 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
1897 0 : r_val=cutoff_radius)
1898 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
1899 0 : l_val=.TRUE.)
1900 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
1901 0 : r_val=-hfx_fraction)
1902 : CASE (do_potential_long)
1903 2 : omega = x_data(1, 1)%potential_parameter%omega
1904 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
1905 2 : l_val=.TRUE.)
1906 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
1907 2 : r_val=hfx_fraction)
1908 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
1909 2 : r_val=omega)
1910 : CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
1911 2 : l_val=.TRUE.)
1912 : CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
1913 2 : r_val=-hfx_fraction)
1914 : CASE (do_potential_mix_cl)
1915 2 : omega = x_data(1, 1)%potential_parameter%omega
1916 2 : scale_coulomb = x_data(1, 1)%potential_parameter%scale_coulomb
1917 2 : scale_longrange = x_data(1, 1)%potential_parameter%scale_longrange
1918 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
1919 2 : l_val=.TRUE.)
1920 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
1921 2 : r_val=hfx_fraction*scale_longrange)
1922 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
1923 2 : r_val=omega)
1924 : CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
1925 2 : l_val=.TRUE.)
1926 : CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
1927 2 : r_val=-hfx_fraction*(scale_longrange + scale_coulomb))
1928 : CASE (do_potential_mix_cl_trunc)
1929 2 : omega = x_data(1, 1)%potential_parameter%omega
1930 2 : cutoff_radius = x_data(1, 1)%potential_parameter%cutoff_radius
1931 2 : scale_coulomb = x_data(1, 1)%potential_parameter%scale_coulomb
1932 2 : scale_longrange = x_data(1, 1)%potential_parameter%scale_longrange
1933 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%_SECTION_PARAMETERS_", &
1934 2 : l_val=.TRUE.)
1935 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
1936 2 : r_val=hfx_fraction*(scale_longrange + scale_coulomb))
1937 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
1938 2 : r_val=cutoff_radius)
1939 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
1940 2 : l_val=.TRUE.)
1941 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
1942 2 : r_val=hfx_fraction*scale_longrange)
1943 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
1944 2 : r_val=omega)
1945 : CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
1946 2 : l_val=.TRUE.)
1947 : CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
1948 2 : r_val=-hfx_fraction*(scale_longrange + scale_coulomb))
1949 : CASE DEFAULT
1950 12 : CPABORT("Unknown potential operator!")
1951 : END SELECT
1952 :
1953 : !** Now modify the functionals for the primary basis
1954 12 : xc_fun_section => section_vals_get_subs_vals(admm_env%xc_section_primary, "XC_FUNCTIONAL")
1955 : !* Overwrite possible shortcut
1956 : CALL section_vals_val_set(xc_fun_section, "_SECTION_PARAMETERS_", &
1957 12 : i_val=xc_funct_no_shortcut)
1958 :
1959 4 : SELECT CASE (hfx_potential_type)
1960 : CASE (do_potential_coulomb)
1961 4 : ifun = 0
1962 4 : funct_found = .FALSE.
1963 : DO
1964 8 : ifun = ifun + 1
1965 8 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1966 8 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1967 8 : IF (xc_fun%section%name == "GGA_X_PBE") THEN
1968 0 : funct_found = .TRUE.
1969 : END IF
1970 : END DO
1971 4 : IF (.NOT. funct_found) THEN
1972 : CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
1973 4 : l_val=.TRUE.)
1974 : CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
1975 4 : r_val=hfx_fraction)
1976 : ELSE
1977 : CALL section_vals_val_get(xc_fun_section, "GGA_X_PBE%SCALE", &
1978 0 : r_val=scale_x)
1979 0 : scale_x = scale_x + hfx_fraction
1980 : CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
1981 0 : r_val=scale_x)
1982 : END IF
1983 : CASE (do_potential_short)
1984 2 : omega = x_data(1, 1)%potential_parameter%omega
1985 2 : ifun = 0
1986 2 : funct_found = .FALSE.
1987 : DO
1988 4 : ifun = ifun + 1
1989 4 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
1990 4 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
1991 4 : IF (xc_fun%section%name == "GGA_X_WPBEH") THEN
1992 0 : funct_found = .TRUE.
1993 : END IF
1994 : END DO
1995 2 : IF (.NOT. funct_found) THEN
1996 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
1997 2 : l_val=.TRUE.)
1998 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
1999 2 : r_val=hfx_fraction)
2000 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
2001 2 : r_val=omega)
2002 : ELSE
2003 : CALL section_vals_val_get(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2004 0 : r_val=scale_x)
2005 0 : scale_x = scale_x + hfx_fraction
2006 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2007 0 : r_val=scale_x)
2008 : END IF
2009 : CASE (do_potential_long)
2010 2 : omega = x_data(1, 1)%potential_parameter%omega
2011 2 : ifun = 0
2012 2 : funct_found = .FALSE.
2013 : DO
2014 4 : ifun = ifun + 1
2015 4 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2016 4 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2017 4 : IF (xc_fun%section%name == "GGA_X_WPBEH") THEN
2018 0 : funct_found = .TRUE.
2019 : END IF
2020 : END DO
2021 2 : IF (.NOT. funct_found) THEN
2022 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
2023 2 : l_val=.TRUE.)
2024 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2025 2 : r_val=-hfx_fraction)
2026 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
2027 2 : r_val=omega)
2028 : ELSE
2029 : CALL section_vals_val_get(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2030 0 : r_val=scale_x)
2031 0 : scale_x = scale_x - hfx_fraction
2032 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2033 0 : r_val=scale_x)
2034 :
2035 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
2036 0 : r_val=omega)
2037 : END IF
2038 2 : ifun = 0
2039 2 : funct_found = .FALSE.
2040 : DO
2041 6 : ifun = ifun + 1
2042 6 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2043 6 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2044 6 : IF (xc_fun%section%name == "GGA_X_PBE") THEN
2045 0 : funct_found = .TRUE.
2046 : END IF
2047 : END DO
2048 2 : IF (.NOT. funct_found) THEN
2049 : CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
2050 2 : l_val=.TRUE.)
2051 : CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
2052 2 : r_val=hfx_fraction)
2053 : ELSE
2054 : CALL section_vals_val_get(xc_fun_section, "GGA_X_PBE%SCALE", &
2055 0 : r_val=scale_x)
2056 0 : scale_x = scale_x + hfx_fraction
2057 : CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
2058 0 : r_val=scale_x)
2059 : END IF
2060 : CASE (do_potential_truncated)
2061 0 : cutoff_radius = x_data(1, 1)%potential_parameter%cutoff_radius
2062 0 : ifun = 0
2063 0 : funct_found = .FALSE.
2064 : DO
2065 0 : ifun = ifun + 1
2066 0 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2067 0 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2068 0 : IF (xc_fun%section%name == "PBE_HOLE_T_C_LR") THEN
2069 0 : funct_found = .TRUE.
2070 : END IF
2071 : END DO
2072 0 : IF (.NOT. funct_found) THEN
2073 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%_SECTION_PARAMETERS_", &
2074 0 : l_val=.TRUE.)
2075 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
2076 0 : r_val=-hfx_fraction)
2077 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
2078 0 : r_val=cutoff_radius)
2079 :
2080 : ELSE
2081 : CALL section_vals_val_get(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
2082 0 : r_val=scale_x)
2083 0 : scale_x = scale_x - hfx_fraction
2084 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
2085 0 : r_val=scale_x)
2086 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
2087 0 : r_val=cutoff_radius)
2088 : END IF
2089 0 : ifun = 0
2090 0 : funct_found = .FALSE.
2091 : DO
2092 0 : ifun = ifun + 1
2093 0 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2094 0 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2095 0 : IF (xc_fun%section%name == "GGA_X_PBE") THEN
2096 0 : funct_found = .TRUE.
2097 : END IF
2098 : END DO
2099 0 : IF (.NOT. funct_found) THEN
2100 : CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
2101 0 : l_val=.TRUE.)
2102 : CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
2103 0 : r_val=hfx_fraction)
2104 :
2105 : ELSE
2106 : CALL section_vals_val_get(xc_fun_section, "GGA_X_PBE%SCALE", &
2107 0 : r_val=scale_x)
2108 0 : scale_x = scale_x + hfx_fraction
2109 : CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
2110 0 : r_val=scale_x)
2111 : END IF
2112 : CASE (do_potential_mix_cl_trunc)
2113 2 : cutoff_radius = x_data(1, 1)%potential_parameter%cutoff_radius
2114 2 : omega = x_data(1, 1)%potential_parameter%omega
2115 2 : scale_coulomb = x_data(1, 1)%potential_parameter%scale_coulomb
2116 2 : scale_longrange = x_data(1, 1)%potential_parameter%scale_longrange
2117 2 : ifun = 0
2118 2 : funct_found = .FALSE.
2119 : DO
2120 4 : ifun = ifun + 1
2121 4 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2122 4 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2123 4 : IF (xc_fun%section%name == "PBE_HOLE_T_C_LR") THEN
2124 0 : funct_found = .TRUE.
2125 : END IF
2126 : END DO
2127 2 : IF (.NOT. funct_found) THEN
2128 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%_SECTION_PARAMETERS_", &
2129 2 : l_val=.TRUE.)
2130 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
2131 2 : r_val=-hfx_fraction*(scale_coulomb + scale_longrange))
2132 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
2133 2 : r_val=cutoff_radius)
2134 :
2135 : ELSE
2136 : CALL section_vals_val_get(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
2137 0 : r_val=scale_x)
2138 0 : scale_x = scale_x - hfx_fraction*(scale_coulomb + scale_longrange)
2139 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%SCALE_X", &
2140 0 : r_val=scale_x)
2141 : CALL section_vals_val_set(xc_fun_section, "PBE_HOLE_T_C_LR%CUTOFF_RADIUS", &
2142 0 : r_val=cutoff_radius)
2143 : END IF
2144 2 : ifun = 0
2145 2 : funct_found = .FALSE.
2146 : DO
2147 6 : ifun = ifun + 1
2148 6 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2149 6 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2150 6 : IF (xc_fun%section%name == "GGA_X_WPBEH") THEN
2151 0 : funct_found = .TRUE.
2152 : END IF
2153 : END DO
2154 2 : IF (.NOT. funct_found) THEN
2155 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
2156 2 : l_val=.TRUE.)
2157 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2158 2 : r_val=-hfx_fraction*scale_longrange)
2159 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
2160 2 : r_val=omega)
2161 :
2162 : ELSE
2163 : CALL section_vals_val_get(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2164 0 : r_val=scale_x)
2165 0 : scale_x = scale_x - hfx_fraction*scale_longrange
2166 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2167 0 : r_val=scale_x)
2168 :
2169 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
2170 0 : r_val=omega)
2171 : END IF
2172 2 : ifun = 0
2173 2 : funct_found = .FALSE.
2174 : DO
2175 8 : ifun = ifun + 1
2176 8 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2177 8 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2178 8 : IF (xc_fun%section%name == "GGA_X_PBE") THEN
2179 0 : funct_found = .TRUE.
2180 : END IF
2181 : END DO
2182 2 : IF (.NOT. funct_found) THEN
2183 : CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
2184 2 : l_val=.TRUE.)
2185 : CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
2186 2 : r_val=hfx_fraction*(scale_coulomb + scale_longrange))
2187 : ELSE
2188 : CALL section_vals_val_get(xc_fun_section, "GGA_X_PBE%SCALE", &
2189 0 : r_val=scale_x)
2190 0 : scale_x = scale_x + hfx_fraction*(scale_coulomb + scale_longrange)
2191 : CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
2192 0 : r_val=scale_x)
2193 : END IF
2194 : CASE (do_potential_mix_cl)
2195 2 : omega = x_data(1, 1)%potential_parameter%omega
2196 2 : scale_coulomb = x_data(1, 1)%potential_parameter%scale_coulomb
2197 2 : scale_longrange = x_data(1, 1)%potential_parameter%scale_longrange
2198 2 : ifun = 0
2199 2 : funct_found = .FALSE.
2200 : DO
2201 4 : ifun = ifun + 1
2202 4 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2203 4 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2204 4 : IF (xc_fun%section%name == "GGA_X_WPBEH") THEN
2205 0 : funct_found = .TRUE.
2206 : END IF
2207 : END DO
2208 2 : IF (.NOT. funct_found) THEN
2209 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_SECTION_PARAMETERS_", &
2210 2 : l_val=.TRUE.)
2211 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2212 2 : r_val=-hfx_fraction*scale_longrange)
2213 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
2214 2 : r_val=omega)
2215 :
2216 : ELSE
2217 : CALL section_vals_val_get(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2218 0 : r_val=scale_x)
2219 0 : scale_x = scale_x - hfx_fraction*scale_longrange
2220 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%SCALE", &
2221 0 : r_val=scale_x)
2222 :
2223 : CALL section_vals_val_set(xc_fun_section, "GGA_X_WPBEH%_OMEGA", &
2224 0 : r_val=omega)
2225 : END IF
2226 2 : ifun = 0
2227 2 : funct_found = .FALSE.
2228 : DO
2229 6 : ifun = ifun + 1
2230 6 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2231 6 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2232 6 : IF (xc_fun%section%name == "GGA_X_PBE") THEN
2233 0 : funct_found = .TRUE.
2234 : END IF
2235 : END DO
2236 14 : IF (.NOT. funct_found) THEN
2237 : CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%_SECTION_PARAMETERS_", &
2238 2 : l_val=.TRUE.)
2239 : CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
2240 2 : r_val=hfx_fraction*(scale_coulomb + scale_longrange))
2241 : ELSE
2242 : CALL section_vals_val_get(xc_fun_section, "GGA_X_PBE%SCALE", &
2243 0 : r_val=scale_x)
2244 0 : scale_x = scale_x + hfx_fraction*(scale_coulomb + scale_longrange)
2245 : CALL section_vals_val_set(xc_fun_section, "GGA_X_PBE%SCALE", &
2246 0 : r_val=scale_x)
2247 : END IF
2248 : END SELECT
2249 : #else
2250 : CALL cp_abort(__LOCATION__, "In order use a LibXC-based ADMM "// &
2251 : "exchange correction functionals, you have to compile and link against LibXC!")
2252 : #endif
2253 :
2254 : ! PBEX (always bare form), OPTX and Becke88 functional
2255 : ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_pbex .OR. &
2256 : admm_env%aux_exch_func == do_admm_aux_exch_func_opt .OR. &
2257 : admm_env%aux_exch_func == do_admm_aux_exch_func_bee) THEN
2258 138 : IF (admm_env%aux_exch_func == do_admm_aux_exch_func_pbex) THEN
2259 108 : name_x_func = 'PBE'
2260 30 : ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_opt) THEN
2261 14 : name_x_func = 'OPTX'
2262 16 : ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_bee) THEN
2263 16 : name_x_func = 'BECKE88'
2264 : END IF
2265 : !primary basis
2266 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%_SECTION_PARAMETERS_", &
2267 138 : l_val=.TRUE.)
2268 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%SCALE_X", &
2269 138 : r_val=-hfx_fraction)
2270 :
2271 138 : IF (admm_env%aux_exch_func == do_admm_aux_exch_func_pbex) THEN
2272 108 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%SCALE_C", r_val=0.0_dp)
2273 : END IF
2274 :
2275 138 : IF (admm_env%aux_exch_func == do_admm_aux_exch_func_opt) THEN
2276 14 : IF (admm_env%aux_exch_func_param) THEN
2277 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%A1", &
2278 0 : r_val=admm_env%aux_x_param(1))
2279 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%A2", &
2280 0 : r_val=admm_env%aux_x_param(2))
2281 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%GAMMA", &
2282 0 : r_val=admm_env%aux_x_param(3))
2283 : END IF
2284 : END IF
2285 :
2286 : !** Now modify the functionals for the primary basis
2287 138 : xc_fun_section => section_vals_get_subs_vals(admm_env%xc_section_primary, "XC_FUNCTIONAL")
2288 : !* Overwrite possible L")
2289 : !* Overwrite possible shortcut
2290 : CALL section_vals_val_set(xc_fun_section, "_SECTION_PARAMETERS_", &
2291 138 : i_val=xc_funct_no_shortcut)
2292 :
2293 138 : ifun = 0
2294 138 : funct_found = .FALSE.
2295 : DO
2296 244 : ifun = ifun + 1
2297 244 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2298 244 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2299 244 : IF (xc_fun%section%name == TRIM(name_x_func)) THEN
2300 60 : funct_found = .TRUE.
2301 : END IF
2302 : END DO
2303 138 : IF (.NOT. funct_found) THEN
2304 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%_SECTION_PARAMETERS_", &
2305 78 : l_val=.TRUE.)
2306 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%SCALE_X", &
2307 78 : r_val=hfx_fraction)
2308 78 : IF (admm_env%aux_exch_func == do_admm_aux_exch_func_pbex) THEN
2309 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%SCALE_C", &
2310 50 : r_val=0.0_dp)
2311 28 : ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_opt) THEN
2312 14 : IF (admm_env%aux_exch_func_param) THEN
2313 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%A1", &
2314 0 : r_val=admm_env%aux_x_param(1))
2315 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%A2", &
2316 0 : r_val=admm_env%aux_x_param(2))
2317 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%GAMMA", &
2318 0 : r_val=admm_env%aux_x_param(3))
2319 : END IF
2320 : END IF
2321 :
2322 : ELSE
2323 : CALL section_vals_val_get(xc_fun_section, TRIM(name_x_func)//"%SCALE_X", &
2324 60 : r_val=scale_x)
2325 60 : scale_x = scale_x + hfx_fraction
2326 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%SCALE_X", &
2327 60 : r_val=scale_x)
2328 60 : IF (admm_env%aux_exch_func == do_admm_aux_exch_func_opt) THEN
2329 0 : CPASSERT(.NOT. admm_env%aux_exch_func_param)
2330 : END IF
2331 : END IF
2332 :
2333 : ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_pbex_libxc .OR. &
2334 : admm_env%aux_exch_func == do_admm_aux_exch_func_opt_libxc .OR. &
2335 : admm_env%aux_exch_func == do_admm_aux_exch_func_sx_libxc .OR. &
2336 : admm_env%aux_exch_func == do_admm_aux_exch_func_bee_libxc) THEN
2337 : #if defined(__LIBXC)
2338 18 : IF (admm_env%aux_exch_func == do_admm_aux_exch_func_pbex_libxc) THEN
2339 2 : name_x_func = 'GGA_X_PBE'
2340 16 : ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_opt_libxc) THEN
2341 2 : name_x_func = 'GGA_X_OPTX'
2342 14 : ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_bee_libxc) THEN
2343 2 : name_x_func = 'GGA_X_B88'
2344 12 : ELSE IF (admm_env%aux_exch_func == do_admm_aux_exch_func_sx_libxc) THEN
2345 12 : name_x_func = 'LDA_X'
2346 : END IF
2347 : !primary basis
2348 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%_SECTION_PARAMETERS_", &
2349 18 : l_val=.TRUE.)
2350 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%SCALE", &
2351 18 : r_val=-hfx_fraction)
2352 :
2353 18 : IF (admm_env%aux_exch_func == do_admm_aux_exch_func_opt_libxc) THEN
2354 2 : IF (admm_env%aux_exch_func_param) THEN
2355 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%_A", &
2356 0 : r_val=admm_env%aux_x_param(1))
2357 : ! LibXC rescales the second parameter of the OPTX functional (see documentation there)
2358 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%_B", &
2359 0 : r_val=admm_env%aux_x_param(2)/x_factor_c)
2360 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%_GAMMA", &
2361 0 : r_val=admm_env%aux_x_param(3))
2362 : END IF
2363 : END IF
2364 :
2365 : !** Now modify the functionals for the primary basis
2366 18 : xc_fun_section => section_vals_get_subs_vals(admm_env%xc_section_primary, "XC_FUNCTIONAL")
2367 : !* Overwrite possible L")
2368 : !* Overwrite possible shortcut
2369 : CALL section_vals_val_set(xc_fun_section, "_SECTION_PARAMETERS_", &
2370 18 : i_val=xc_funct_no_shortcut)
2371 :
2372 18 : ifun = 0
2373 18 : funct_found = .FALSE.
2374 : DO
2375 36 : ifun = ifun + 1
2376 36 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2377 36 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2378 36 : IF (xc_fun%section%name == TRIM(name_x_func)) THEN
2379 0 : funct_found = .TRUE.
2380 : END IF
2381 : END DO
2382 18 : IF (.NOT. funct_found) THEN
2383 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%_SECTION_PARAMETERS_", &
2384 18 : l_val=.TRUE.)
2385 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%SCALE", &
2386 18 : r_val=hfx_fraction)
2387 18 : IF (admm_env%aux_exch_func == do_admm_aux_exch_func_opt_libxc) THEN
2388 2 : IF (admm_env%aux_exch_func_param) THEN
2389 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%_A", &
2390 0 : r_val=admm_env%aux_x_param(1))
2391 : ! LibXC rescales the second parameter of the OPTX functional (see documentation there)
2392 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%_B", &
2393 0 : r_val=admm_env%aux_x_param(2)/x_factor_c)
2394 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%_GAMMA", &
2395 0 : r_val=admm_env%aux_x_param(3))
2396 : END IF
2397 : END IF
2398 :
2399 : ELSE
2400 : CALL section_vals_val_get(xc_fun_section, TRIM(name_x_func)//"%SCALE", &
2401 0 : r_val=scale_x)
2402 0 : scale_x = scale_x + hfx_fraction
2403 : CALL section_vals_val_set(xc_fun_section, TRIM(name_x_func)//"%SCALE", &
2404 0 : r_val=scale_x)
2405 0 : IF (admm_env%aux_exch_func == do_admm_aux_exch_func_opt_libxc) THEN
2406 0 : CPASSERT(.NOT. admm_env%aux_exch_func_param)
2407 : END IF
2408 : END IF
2409 : #else
2410 : CALL cp_abort(__LOCATION__, "In order use a LibXC-based ADMM "// &
2411 : "exchange correction functionals, you have to compile and link against LibXC!")
2412 : #endif
2413 :
2414 : ELSE
2415 0 : CPABORT("Unknown exchange correction functional!")
2416 : END IF
2417 :
2418 : IF (debug_functional) THEN
2419 : iounit = cp_logger_get_default_io_unit(logger)
2420 : IF (iounit > 0) THEN
2421 : WRITE (iounit, "(A)") " ADMM Primary Basis Set Functional"
2422 : END IF
2423 : xc_fun_section => section_vals_get_subs_vals(admm_env%xc_section_primary, "XC_FUNCTIONAL")
2424 : ifun = 0
2425 : funct_found = .FALSE.
2426 : DO
2427 : ifun = ifun + 1
2428 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2429 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2430 :
2431 : scale_x = -1000.0_dp
2432 : IF (xc_fun%section%name /= "LYP" .AND. xc_fun%section%name /= "VWN") THEN
2433 : CALL section_vals_val_get(xc_fun, "SCALE_X", r_val=scale_x)
2434 : END IF
2435 : IF (xc_fun%section%name == "XWPBE") THEN
2436 : CALL section_vals_val_get(xc_fun, "SCALE_X0", r_val=hfx_fraction)
2437 : IF (iounit > 0) THEN
2438 : WRITE (iounit, "(T5,A,T25,2F10.3)") TRIM(xc_fun%section%name), scale_x, hfx_fraction
2439 : END IF
2440 : ELSE
2441 : IF (iounit > 0) THEN
2442 : WRITE (iounit, "(T5,A,T25,F10.3)") TRIM(xc_fun%section%name), scale_x
2443 : END IF
2444 : END IF
2445 : END DO
2446 :
2447 : IF (iounit > 0) THEN
2448 : WRITE (iounit, "(A)") " Auxiliary Basis Set Functional"
2449 : END IF
2450 : xc_fun_section => section_vals_get_subs_vals(admm_env%xc_section_aux, "XC_FUNCTIONAL")
2451 : ifun = 0
2452 : funct_found = .FALSE.
2453 : DO
2454 : ifun = ifun + 1
2455 : xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
2456 : IF (.NOT. ASSOCIATED(xc_fun)) EXIT
2457 : scale_x = -1000.0_dp
2458 : IF (xc_fun%section%name /= "LYP" .AND. xc_fun%section%name /= "VWN") THEN
2459 : CALL section_vals_val_get(xc_fun, "SCALE_X", r_val=scale_x)
2460 : END IF
2461 : IF (xc_fun%section%name == "XWPBE") THEN
2462 : CALL section_vals_val_get(xc_fun, "SCALE_X0", r_val=hfx_fraction)
2463 : IF (iounit > 0) THEN
2464 : WRITE (iounit, "(T5,A,T25,2F10.3)") TRIM(xc_fun%section%name), scale_x, hfx_fraction
2465 : END IF
2466 : ELSE
2467 : IF (iounit > 0) THEN
2468 : WRITE (iounit, "(T5,A,T25,F10.3)") TRIM(xc_fun%section%name), scale_x
2469 : END IF
2470 : END IF
2471 : END DO
2472 : END IF
2473 :
2474 546 : END SUBROUTINE create_admm_xc_section
2475 :
2476 : ! **************************************************************************************************
2477 : !> \brief Add the hfx contributions to the Hamiltonian
2478 : !>
2479 : !> \param matrix_ks Kohn-Sham matrix (updated on exit)
2480 : !> \param rho_ao electron density expressed in terms of atomic orbitals
2481 : !> \param qs_env Quickstep environment
2482 : !> \param update_energy whether to update energy (default: yes)
2483 : !> \param recalc_integrals whether to recalculate integrals (default: value of HF%TREAT_LSD_IN_CORE)
2484 : !> \param external_hfx_sections ...
2485 : !> \param external_x_data ...
2486 : !> \param external_para_env ...
2487 : !> \note
2488 : !> Simplified version of subroutine hfx_ks_matrix()
2489 : ! **************************************************************************************************
2490 8413 : SUBROUTINE tddft_hfx_matrix(matrix_ks, rho_ao, qs_env, update_energy, recalc_integrals, &
2491 8413 : external_hfx_sections, external_x_data, external_para_env)
2492 : TYPE(dbcsr_p_type), DIMENSION(:), INTENT(INOUT), &
2493 : TARGET :: matrix_ks, rho_ao
2494 : TYPE(qs_environment_type), POINTER :: qs_env
2495 : LOGICAL, INTENT(IN), OPTIONAL :: update_energy, recalc_integrals
2496 : TYPE(section_vals_type), OPTIONAL, POINTER :: external_hfx_sections
2497 : TYPE(hfx_type), DIMENSION(:, :), OPTIONAL, TARGET :: external_x_data
2498 : TYPE(mp_para_env_type), OPTIONAL, POINTER :: external_para_env
2499 :
2500 : CHARACTER(LEN=*), PARAMETER :: routineN = 'tddft_hfx_matrix'
2501 :
2502 : INTEGER :: handle, irep, ispin, mspin, n_rep_hf, &
2503 : nspins
2504 : LOGICAL :: distribute_fock_matrix, &
2505 : hfx_treat_lsd_in_core, &
2506 : my_update_energy, s_mstruct_changed
2507 : REAL(KIND=dp) :: eh1, ehfx
2508 8413 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks_kp, rho_ao_kp
2509 : TYPE(dft_control_type), POINTER :: dft_control
2510 8413 : TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data
2511 : TYPE(mp_para_env_type), POINTER :: para_env
2512 : TYPE(qs_energy_type), POINTER :: energy
2513 : TYPE(section_vals_type), POINTER :: hfx_sections, input
2514 :
2515 8413 : CALL timeset(routineN, handle)
2516 :
2517 8413 : NULLIFY (dft_control, hfx_sections, input, para_env, matrix_ks_kp, rho_ao_kp)
2518 :
2519 : CALL get_qs_env(qs_env=qs_env, &
2520 : dft_control=dft_control, &
2521 : energy=energy, &
2522 : input=input, &
2523 : para_env=para_env, &
2524 : s_mstruct_changed=s_mstruct_changed, &
2525 8413 : x_data=x_data)
2526 :
2527 : ! This should probably be the HF section from the TDDFPT XC section!
2528 8413 : hfx_sections => section_vals_get_subs_vals(input, "DFT%XC%HF")
2529 :
2530 8413 : IF (PRESENT(external_hfx_sections)) hfx_sections => external_hfx_sections
2531 8413 : IF (PRESENT(external_x_data)) x_data => external_x_data
2532 8413 : IF (PRESENT(external_para_env)) para_env => external_para_env
2533 :
2534 8413 : my_update_energy = .TRUE.
2535 8413 : IF (PRESENT(update_energy)) my_update_energy = update_energy
2536 :
2537 8413 : IF (PRESENT(recalc_integrals)) s_mstruct_changed = recalc_integrals
2538 :
2539 8413 : CPASSERT(dft_control%nimages == 1)
2540 8413 : nspins = dft_control%nspins
2541 :
2542 8413 : CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf)
2543 : CALL section_vals_val_get(hfx_sections, "TREAT_LSD_IN_CORE", l_val=hfx_treat_lsd_in_core, &
2544 8413 : i_rep_section=1)
2545 :
2546 8413 : CALL section_vals_get(hfx_sections, n_repetition=n_rep_hf)
2547 8413 : distribute_fock_matrix = .TRUE.
2548 :
2549 8413 : mspin = 1
2550 8413 : IF (hfx_treat_lsd_in_core) mspin = nspins
2551 :
2552 8413 : matrix_ks_kp(1:nspins, 1:1) => matrix_ks(1:nspins)
2553 8413 : rho_ao_kp(1:nspins, 1:1) => rho_ao(1:nspins)
2554 :
2555 16660 : DO irep = 1, n_rep_hf
2556 : ! the real hfx calulation
2557 8247 : ehfx = 0.0_dp
2558 :
2559 16660 : IF (x_data(irep, 1)%do_hfx_ri) THEN
2560 : CALL hfx_ri_update_ks(qs_env, x_data(irep, 1)%ri_data, matrix_ks_kp, ehfx, &
2561 : rho_ao=rho_ao_kp, geometry_did_change=s_mstruct_changed, &
2562 308 : nspins=nspins, hf_fraction=x_data(irep, 1)%general_parameter%fraction)
2563 :
2564 : ELSE
2565 15878 : DO ispin = 1, mspin
2566 : CALL integrate_four_center(qs_env, x_data, matrix_ks_kp, eh1, rho_ao_kp, hfx_sections, para_env, &
2567 7939 : s_mstruct_changed, irep, distribute_fock_matrix, ispin=ispin)
2568 15878 : ehfx = ehfx + eh1
2569 : END DO
2570 : END IF
2571 : END DO
2572 8413 : IF (my_update_energy) energy%ex = ehfx
2573 :
2574 8413 : CALL timestop(handle)
2575 8413 : END SUBROUTINE tddft_hfx_matrix
2576 :
2577 : END MODULE hfx_admm_utils
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