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qs_tddfpt2_fhxc_forces.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8MODULE qs_tddfpt2_fhxc_forces
9 USE accint_weights_forces, ONLY: accint_weight_force
10 USE admm_methods, ONLY: admm_projection_derivative
11 USE admm_types, ONLY: admm_type,&
12 get_admm_env
13 USE atomic_kind_types, ONLY: atomic_kind_type,&
14 get_atomic_kind_set
15 USE cell_types, ONLY: cell_type,&
16 pbc
17 USE cp_control_types, ONLY: dft_control_type,&
18 stda_control_type,&
19 tddfpt2_control_type
20 USE cp_dbcsr_api, ONLY: &
21 dbcsr_add, dbcsr_complete_redistribute, dbcsr_copy, dbcsr_create, dbcsr_filter, &
22 dbcsr_get_block_p, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, &
23 dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_p_type, &
24 dbcsr_release, dbcsr_scale, dbcsr_set, dbcsr_transposed, dbcsr_type, &
25 dbcsr_type_antisymmetric, dbcsr_type_no_symmetry
26 USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
27 USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
28 copy_fm_to_dbcsr,&
29 cp_dbcsr_plus_fm_fm_t,&
30 cp_dbcsr_sm_fm_multiply,&
31 dbcsr_allocate_matrix_set,&
32 dbcsr_deallocate_matrix_set
33 USE cp_fm_basic_linalg, ONLY: cp_fm_add_columns,&
34 cp_fm_geadd,&
35 cp_fm_row_scale,&
36 cp_fm_schur_product
37 USE cp_fm_pool_types, ONLY: fm_pool_create_fm,&
38 fm_pool_give_back_fm
39 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
40 cp_fm_struct_release,&
41 cp_fm_struct_type
42 USE cp_fm_types, ONLY: cp_fm_create,&
43 cp_fm_get_info,&
44 cp_fm_release,&
45 cp_fm_to_fm,&
46 cp_fm_type,&
47 cp_fm_vectorssum
48 USE cp_log_handling, ONLY: cp_get_default_logger,&
49 cp_logger_get_default_unit_nr,&
50 cp_logger_type
51 USE ewald_environment_types, ONLY: ewald_env_get,&
52 ewald_environment_type
53 USE ewald_methods_tb, ONLY: tb_ewald_overlap,&
54 tb_spme_evaluate
55 USE ewald_pw_types, ONLY: ewald_pw_type
56 USE exstates_types, ONLY: excited_energy_type
57 USE hartree_local_methods, ONLY: vh_1c_gg_integrals,&
58 init_coulomb_local
59 USE hartree_local_types, ONLY: hartree_local_create,&
60 hartree_local_release,&
61 hartree_local_type
62 USE hfx_derivatives, ONLY: derivatives_four_center
63 USE hfx_energy_potential, ONLY: integrate_four_center
64 USE hfx_ri, ONLY: hfx_ri_update_forces,&
65 hfx_ri_update_ks
66 USE hfx_types, ONLY: hfx_type
67 USE input_constants, ONLY: do_admm_aux_exch_func_none,&
68 no_sf_tddfpt,&
69 tddfpt_kernel_full,&
70 tddfpt_sf_col,&
71 xc_kernel_method_analytic,&
72 xc_kernel_method_best,&
73 xc_kernel_method_numeric,&
74 xc_none
75 USE input_section_types, ONLY: section_vals_get,&
76 section_vals_get_subs_vals,&
77 section_vals_type,&
78 section_vals_val_get
79 USE kinds, ONLY: default_string_length,&
80 dp
81 USE mathconstants, ONLY: oorootpi
82 USE message_passing, ONLY: mp_para_env_type
83 USE parallel_gemm_api, ONLY: parallel_gemm
84 USE particle_methods, ONLY: get_particle_set
85 USE particle_types, ONLY: particle_type
86 USE pw_env_types, ONLY: pw_env_get,&
87 pw_env_type
88 USE pw_methods, ONLY: pw_axpy,&
89 pw_scale,&
90 pw_transfer,&
91 pw_zero
92 USE pw_poisson_methods, ONLY: pw_poisson_solve
93 USE pw_poisson_types, ONLY: pw_poisson_type
94 USE pw_pool_types, ONLY: pw_pool_type
95 USE pw_types, ONLY: pw_c1d_gs_type,&
96 pw_r3d_rs_type
97 USE qs_collocate_density, ONLY: calculate_rho_elec
98 USE qs_environment_types, ONLY: get_qs_env,&
99 qs_environment_type,&
100 set_qs_env
101 USE qs_force_types, ONLY: qs_force_type
102 USE qs_fxc, ONLY: qs_fgxc_analytic,&
103 qs_fgxc_create,&
104 qs_fgxc_gdiff,&
105 qs_fgxc_release
106 USE qs_gapw_densities, ONLY: prepare_gapw_den
107 USE qs_integrate_potential, ONLY: integrate_v_rspace
108 USE qs_kernel_types, ONLY: full_kernel_env_type
109 USE qs_kind_types, ONLY: qs_kind_type
110 USE qs_ks_atom, ONLY: update_ks_atom
111 USE qs_ks_types, ONLY: qs_ks_env_type
112 USE qs_local_rho_types, ONLY: local_rho_set_create,&
113 local_rho_set_release,&
114 local_rho_type
115 USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
116 USE qs_oce_methods, ONLY: build_oce_matrices
117 USE qs_oce_types, ONLY: allocate_oce_set,&
118 create_oce_set,&
119 oce_matrix_type
120 USE qs_overlap, ONLY: build_overlap_matrix
121 USE qs_rho0_ggrid, ONLY: integrate_vhg0_rspace,&
122 rho0_s_grid_create
123 USE qs_rho0_methods, ONLY: init_rho0
124 USE qs_rho_atom_methods, ONLY: allocate_rho_atom_internals,&
125 calculate_rho_atom_coeff
126 USE qs_rho_atom_types, ONLY: rho_atom_type
127 USE qs_rho_types, ONLY: qs_rho_create,&
128 qs_rho_get,&
129 qs_rho_set,&
130 qs_rho_type
131 USE qs_tddfpt2_stda_types, ONLY: stda_env_type
132 USE qs_tddfpt2_stda_utils, ONLY: get_lowdin_x,&
133 setup_gamma
134 USE qs_tddfpt2_subgroups, ONLY: tddfpt_subgroup_env_type
135 USE qs_tddfpt2_types, ONLY: tddfpt_ground_state_mos,&
136 tddfpt_work_matrices
137 USE qs_vxc_atom, ONLY: calculate_gfxc_atom,&
138 gfxc_atom_diff
139 USE task_list_types, ONLY: task_list_type
140 USE util, ONLY: get_limit
141 USE virial_types, ONLY: virial_type
142 USE xc_derivatives, ONLY: xc_functionals_get_needs
143 USE xc_rho_cflags_types, ONLY: xc_rho_cflags_type
144#include "./base/base_uses.f90"
145
146 IMPLICIT NONE
147
148 PRIVATE
149
150 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_tddfpt2_fhxc_forces'
151
152 PUBLIC :: fhxc_force, stda_force
153
154! **************************************************************************************************
155
156CONTAINS
157
158! **************************************************************************************************
159!> \brief Calculate direct tddft forces. Calculate the three last terms of the response vector
160!> in equation 49 and the first term of \Lambda_munu in equation 51 in
161!> J. Chem. Theory Comput. 2022, 18, 7, 4186–4202 (https://doi.org/10.1021/acs.jctc.2c00144)
162!> \param qs_env Holds all system information relevant for the calculation.
163!> \param ex_env Holds the response vector ex_env%cpmos and Lambda ex_env%matrix_wx1.
164!> \param gs_mos MO coefficients of the ground state.
165!> \param full_kernel ...
166!> \param debug_forces ...
167!> \par History
168!> * 01.2020 screated [JGH]
169! **************************************************************************************************
170 SUBROUTINE fhxc_force(qs_env, ex_env, gs_mos, full_kernel, debug_forces)
171
172 TYPE(qs_environment_type), POINTER :: qs_env
173 TYPE(excited_energy_type), POINTER :: ex_env
174 TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
175 POINTER :: gs_mos
176 TYPE(full_kernel_env_type), INTENT(IN) :: full_kernel
177 LOGICAL, INTENT(IN) :: debug_forces
178
179 CHARACTER(LEN=*), PARAMETER :: routinen = 'fhxc_force'
180
181 CHARACTER(LEN=default_string_length) :: basis_type
182 INTEGER :: handle, ia, ib, iounit, ispin, mspin, &
183 myfun, n_rep_hf, nactive(2), nao, &
184 nao_aux, natom, nkind, norb(2), nsev, &
185 nspins, order, spin
186 LOGICAL :: distribute_fock_matrix, do_admm, do_analytic, do_hfx, do_hfxlr, do_hfxsr, &
187 do_numeric, do_res, do_sf, gapw, gapw_xc, hfx_treat_lsd_in_core, is_rks_triplets, &
188 needs_tau_response, needs_tau_response_aux, s_mstruct_changed, use_virial
189 REAL(kind=dp) :: eh1, eh1c, eps_delta, eps_fit, focc, &
190 fscal, fval, kval, xehartree
191 REAL(kind=dp), DIMENSION(3) :: fodeb
192 TYPE(admm_type), POINTER :: admm_env
193 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
194 TYPE(cp_fm_struct_type), POINTER :: fm_struct
195 TYPE(cp_fm_type) :: avamat, avcmat, cpscr, cvcmat, vavec, &
196 vcvec
197 TYPE(cp_fm_type), DIMENSION(:), POINTER :: cpmos, evect
198 TYPE(cp_fm_type), POINTER :: mos, mos2, mosa, mosa2
199 TYPE(cp_logger_type), POINTER :: logger
200 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_fx, matrix_gx, matrix_hfx, &
201 matrix_hfx_admm, matrix_hfx_admm_asymm, matrix_hfx_asymm, matrix_hx, matrix_p, &
202 matrix_p_admm, matrix_px1, matrix_px1_admm, matrix_px1_admm_asymm, matrix_px1_asymm, &
203 matrix_s, matrix_s_aux_fit, matrix_wx1, mdum, mfx, mgx
204 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: mhe, mpe, mpga
205 TYPE(dbcsr_type), POINTER :: dbwork, dbwork_asymm
206 TYPE(dft_control_type), POINTER :: dft_control
207 TYPE(hartree_local_type), POINTER :: hartree_local
208 TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data
209 TYPE(local_rho_type), POINTER :: local_rho_set, local_rho_set_admm, local_rho_set_f, &
210 local_rho_set_f_admm, local_rho_set_g, local_rho_set_g_admm
211 TYPE(mp_para_env_type), POINTER :: para_env
212 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
213 POINTER :: sab, sab_aux_fit, sab_orb, sap_oce
214 TYPE(oce_matrix_type), POINTER :: oce
215 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
216 TYPE(pw_c1d_gs_type) :: rhox_tot_gspace, xv_hartree_gspace
217 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g_aux, rhox_g, rhox_g_aux, &
218 rhox_tau_g, rhox_tau_g_aux, rhoxx_g, &
219 rhoxx_tau_g
220 TYPE(pw_env_type), POINTER :: pw_env
221 TYPE(pw_poisson_type), POINTER :: poisson_env
222 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
223 TYPE(pw_r3d_rs_type) :: xv_hartree_rspace
224 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: fxc_rho, fxc_tau, gxc_rho, gxc_tau, &
225 rho_r_aux, rhox_r, rhox_r_aux, &
226 rhox_tau_r, rhox_tau_r_aux, rhoxx_r, &
227 rhoxx_tau_r
228 TYPE(pw_r3d_rs_type), POINTER :: weights
229 TYPE(qs_force_type), DIMENSION(:), POINTER :: force
230 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
231 TYPE(qs_ks_env_type), POINTER :: ks_env
232 TYPE(qs_rho_type), POINTER :: rho, rho_aux_fit, rhox, rhox_aux
233 TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho_atom_set, rho_atom_set_f, &
234 rho_atom_set_g
235 TYPE(section_vals_type), POINTER :: hfx_section, xc_fun_section, xc_section
236 TYPE(task_list_type), POINTER :: task_list
237 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
238 TYPE(xc_rho_cflags_type) :: needs
239
240 CALL timeset(routinen, handle)
241
242 logger => cp_get_default_logger()
243 IF (logger%para_env%is_source()) THEN
244 iounit = cp_logger_get_default_unit_nr(logger, local=.true.)
245 ELSE
246 iounit = -1
247 END IF
248
249 CALL get_qs_env(qs_env, dft_control=dft_control)
250 tddfpt_control => dft_control%tddfpt2_control
251 nspins = dft_control%nspins
252 is_rks_triplets = tddfpt_control%rks_triplets .AND. (nspins == 1)
253 IF (tddfpt_control%spinflip == no_sf_tddfpt) THEN
254 do_sf = .false.
255 ELSE
256 do_sf = .true.
257 END IF
258 cpassert(tddfpt_control%kernel == tddfpt_kernel_full)
259 do_hfx = tddfpt_control%do_hfx
260 do_hfxsr = tddfpt_control%do_hfxsr
261 do_hfxlr = tddfpt_control%do_hfxlr
262 do_admm = tddfpt_control%do_admm
263 gapw = dft_control%qs_control%gapw
264 gapw_xc = dft_control%qs_control%gapw_xc
265 xc_section => full_kernel%xc_section
266 xc_fun_section => section_vals_get_subs_vals(xc_section, "XC_FUNCTIONAL")
267 needs = xc_functionals_get_needs(xc_fun_section, (nspins == 2), .true.)
268 needs_tau_response = needs%tau .OR. needs%tau_spin
269 needs_tau_response_aux = .false.
270
271 evect => ex_env%evect
272 matrix_px1 => ex_env%matrix_px1
273 matrix_px1_admm => ex_env%matrix_px1_admm
274 matrix_px1_asymm => ex_env%matrix_px1_asymm
275 matrix_px1_admm_asymm => ex_env%matrix_px1_admm_asymm
276
277 focc = 1.0_dp
278 IF (nspins == 2) focc = 0.5_dp
279 nsev = SIZE(evect, 1)
280 DO ispin = 1, nsev
281 CALL cp_fm_get_info(evect(ispin), ncol_global=nactive(ispin))
282 ! Calculate (C*X^T + X*C^T)/2
283 CALL dbcsr_set(matrix_px1(ispin)%matrix, 0.0_dp)
284 CALL cp_dbcsr_plus_fm_fm_t(matrix_px1(ispin)%matrix, &
285 matrix_v=evect(ispin), &
286 matrix_g=gs_mos(ispin)%mos_active, &
287 ncol=nactive(ispin), alpha=2.0_dp*focc, symmetry_mode=1)
288
289 ! Calculate (C*X^T - X*C^T)/2
290 CALL dbcsr_set(matrix_px1_asymm(ispin)%matrix, 0.0_dp)
291 CALL cp_dbcsr_plus_fm_fm_t(matrix_px1_asymm(ispin)%matrix, &
292 matrix_v=gs_mos(ispin)%mos_active, &
293 matrix_g=evect(ispin), &
294 ncol=nactive(ispin), alpha=2.0_dp*focc, &
295 symmetry_mode=-1)
296 END DO
297 !
298 CALL get_qs_env(qs_env, ks_env=ks_env, pw_env=pw_env, para_env=para_env)
299 CALL get_qs_env(qs_env, xcint_weights=weights)
300 !
301 NULLIFY (hartree_local, local_rho_set, local_rho_set_admm)
302 IF (gapw .OR. gapw_xc) THEN
303 IF (nspins == 2) THEN
304 DO ispin = 1, nsev
305 CALL dbcsr_scale(matrix_px1(ispin)%matrix, 2.0_dp)
306 END DO
307 END IF
308 CALL get_qs_env(qs_env, &
309 atomic_kind_set=atomic_kind_set, &
310 qs_kind_set=qs_kind_set)
311 CALL local_rho_set_create(local_rho_set)
312 CALL allocate_rho_atom_internals(local_rho_set%rho_atom_set, atomic_kind_set, &
313 qs_kind_set, dft_control, para_env)
314 IF (gapw) THEN
315 CALL get_qs_env(qs_env, natom=natom)
316 CALL init_rho0(local_rho_set, qs_env, dft_control%qs_control%gapw_control, &
317 zcore=0.0_dp)
318 CALL rho0_s_grid_create(pw_env, local_rho_set%rho0_mpole)
319 CALL hartree_local_create(hartree_local)
320 CALL init_coulomb_local(hartree_local, natom)
321 END IF
322
323 CALL get_qs_env(qs_env=qs_env, oce=oce, sap_oce=sap_oce, sab_orb=sab)
324 CALL create_oce_set(oce)
325 CALL get_qs_env(qs_env=qs_env, nkind=nkind, particle_set=particle_set)
326 CALL allocate_oce_set(oce, nkind)
327 eps_fit = dft_control%qs_control%gapw_control%eps_fit
328 CALL build_oce_matrices(oce%intac, .true., 1, qs_kind_set, particle_set, &
329 sap_oce, eps_fit)
330 CALL set_qs_env(qs_env, oce=oce)
331
332 mpga(1:nsev, 1:1) => matrix_px1(1:nsev)
333 CALL calculate_rho_atom_coeff(qs_env, mpga, local_rho_set%rho_atom_set, &
334 qs_kind_set, oce, sab, para_env)
335 CALL prepare_gapw_den(qs_env, local_rho_set, do_rho0=gapw)
336 !
337 CALL local_rho_set_create(local_rho_set_f)
338 CALL allocate_rho_atom_internals(local_rho_set_f%rho_atom_set, atomic_kind_set, &
339 qs_kind_set, dft_control, para_env)
340 CALL calculate_rho_atom_coeff(qs_env, mpga, local_rho_set_f%rho_atom_set, &
341 qs_kind_set, oce, sab, para_env)
342 CALL prepare_gapw_den(qs_env, local_rho_set_f, do_rho0=.false.)
343 !
344 CALL local_rho_set_create(local_rho_set_g)
345 CALL allocate_rho_atom_internals(local_rho_set_g%rho_atom_set, atomic_kind_set, &
346 qs_kind_set, dft_control, para_env)
347 CALL calculate_rho_atom_coeff(qs_env, mpga, local_rho_set_g%rho_atom_set, &
348 qs_kind_set, oce, sab, para_env)
349 CALL prepare_gapw_den(qs_env, local_rho_set_g, do_rho0=.false.)
350 IF (nspins == 2) THEN
351 DO ispin = 1, nsev
352 CALL dbcsr_scale(matrix_px1(ispin)%matrix, 0.5_dp)
353 END DO
354 END IF
355 END IF
356 !
357 IF (do_admm) THEN
358 CALL get_qs_env(qs_env, admm_env=admm_env)
359 nao_aux = admm_env%nao_aux_fit
360 nao = admm_env%nao_orb
361 ! Fit the symmetrized and antisymmetrized matrices
362 DO ispin = 1, nsev
363
364 CALL copy_dbcsr_to_fm(matrix_px1(ispin)%matrix, admm_env%work_orb_orb)
365 CALL parallel_gemm('N', 'N', nao_aux, nao, nao, &
366 1.0_dp, admm_env%A, admm_env%work_orb_orb, 0.0_dp, &
367 admm_env%work_aux_orb)
368 CALL parallel_gemm('N', 'T', nao_aux, nao_aux, nao, &
369 1.0_dp, admm_env%work_aux_orb, admm_env%A, 0.0_dp, &
370 admm_env%work_aux_aux)
371 CALL copy_fm_to_dbcsr(admm_env%work_aux_aux, matrix_px1_admm(ispin)%matrix, &
372 keep_sparsity=.true.)
373
374 CALL copy_dbcsr_to_fm(matrix_px1_asymm(ispin)%matrix, admm_env%work_orb_orb)
375 CALL parallel_gemm('N', 'N', nao_aux, nao, nao, &
376 1.0_dp, admm_env%A, admm_env%work_orb_orb, 0.0_dp, &
377 admm_env%work_aux_orb)
378 CALL parallel_gemm('N', 'T', nao_aux, nao_aux, nao, &
379 1.0_dp, admm_env%work_aux_orb, admm_env%A, 0.0_dp, &
380 admm_env%work_aux_aux)
381 CALL copy_fm_to_dbcsr(admm_env%work_aux_aux, matrix_px1_admm_asymm(ispin)%matrix, &
382 keep_sparsity=.true.)
383 END DO
384 !
385 IF (admm_env%do_gapw) THEN
386 IF (do_admm .AND. tddfpt_control%admm_xc_correction) THEN
387 IF (admm_env%aux_exch_func == do_admm_aux_exch_func_none) THEN
388 ! nothing to do
389 ELSE
390 CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set)
391 CALL local_rho_set_create(local_rho_set_admm)
392 CALL allocate_rho_atom_internals(local_rho_set_admm%rho_atom_set, atomic_kind_set, &
393 admm_env%admm_gapw_env%admm_kind_set, dft_control, para_env)
394 mpga(1:nsev, 1:1) => matrix_px1_admm(1:nsev)
395 CALL get_admm_env(admm_env, sab_aux_fit=sab_aux_fit)
396 CALL calculate_rho_atom_coeff(qs_env, mpga, local_rho_set_admm%rho_atom_set, &
397 admm_env%admm_gapw_env%admm_kind_set, &
398 admm_env%admm_gapw_env%oce, sab_aux_fit, para_env)
399 CALL prepare_gapw_den(qs_env, local_rho_set_admm, do_rho0=.false., &
400 kind_set_external=admm_env%admm_gapw_env%admm_kind_set)
401 !
402 CALL local_rho_set_create(local_rho_set_f_admm)
403 CALL allocate_rho_atom_internals(local_rho_set_f_admm%rho_atom_set, atomic_kind_set, &
404 admm_env%admm_gapw_env%admm_kind_set, dft_control, para_env)
405 CALL calculate_rho_atom_coeff(qs_env, mpga, local_rho_set_f_admm%rho_atom_set, &
406 admm_env%admm_gapw_env%admm_kind_set, &
407 admm_env%admm_gapw_env%oce, sab_aux_fit, para_env)
408 CALL prepare_gapw_den(qs_env, local_rho_set_f_admm, do_rho0=.false., &
409 kind_set_external=admm_env%admm_gapw_env%admm_kind_set)
410 !
411 CALL local_rho_set_create(local_rho_set_g_admm)
412 CALL allocate_rho_atom_internals(local_rho_set_g_admm%rho_atom_set, atomic_kind_set, &
413 admm_env%admm_gapw_env%admm_kind_set, dft_control, para_env)
414 CALL calculate_rho_atom_coeff(qs_env, mpga, local_rho_set_g_admm%rho_atom_set, &
415 admm_env%admm_gapw_env%admm_kind_set, &
416 admm_env%admm_gapw_env%oce, sab_aux_fit, para_env)
417 CALL prepare_gapw_den(qs_env, local_rho_set_g_admm, do_rho0=.false., &
418 kind_set_external=admm_env%admm_gapw_env%admm_kind_set)
419 END IF
420 END IF
421 END IF
422 END IF
423 !
424 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
425 poisson_env=poisson_env)
426
427 NULLIFY (rhox_tau_g, rhox_tau_r, rhoxx_tau_g, rhoxx_tau_r)
428 ALLOCATE (rhox_r(nsev), rhox_g(nsev))
429 DO ispin = 1, SIZE(evect, 1)
430 CALL auxbas_pw_pool%create_pw(rhox_r(ispin))
431 CALL auxbas_pw_pool%create_pw(rhox_g(ispin))
432 END DO
433 IF (needs_tau_response) THEN
434 ALLOCATE (rhox_tau_r(nsev), rhox_tau_g(nsev))
435 DO ispin = 1, SIZE(evect, 1)
436 CALL auxbas_pw_pool%create_pw(rhox_tau_r(ispin))
437 CALL auxbas_pw_pool%create_pw(rhox_tau_g(ispin))
438 END DO
439 END IF
440 CALL auxbas_pw_pool%create_pw(rhox_tot_gspace)
441
442 CALL pw_zero(rhox_tot_gspace)
443 DO ispin = 1, nsev
444 ! Calculate gridpoint values of the density associated to 2*matrix_px1 = C*X^T + X*C^T
445 IF (nspins == 2) CALL dbcsr_scale(matrix_px1(ispin)%matrix, 2.0_dp)
446 CALL calculate_rho_elec(ks_env=ks_env, matrix_p=matrix_px1(ispin)%matrix, &
447 rho=rhox_r(ispin), rho_gspace=rhox_g(ispin), &
448 soft_valid=gapw)
449 IF (needs_tau_response) THEN
450 CALL calculate_rho_elec(ks_env=ks_env, matrix_p=matrix_px1(ispin)%matrix, &
451 rho=rhox_tau_r(ispin), rho_gspace=rhox_tau_g(ispin), &
452 soft_valid=gapw, compute_tau=.true.)
453 END IF
454 ! rhox_tot_gspace contains the values on the grid points of rhox = sum_munu 4D^X_munu*mu(r)*nu(r)
455 CALL pw_axpy(rhox_g(ispin), rhox_tot_gspace)
456 ! Recover matrix_px1 = (C*X^T + X*C^T)/2
457 IF (nspins == 2) CALL dbcsr_scale(matrix_px1(ispin)%matrix, 0.5_dp)
458 END DO
459
460 IF (gapw_xc) THEN
461 ALLOCATE (rhoxx_r(nsev), rhoxx_g(nsev))
462 DO ispin = 1, nsev
463 CALL auxbas_pw_pool%create_pw(rhoxx_r(ispin))
464 CALL auxbas_pw_pool%create_pw(rhoxx_g(ispin))
465 END DO
466 IF (needs_tau_response) THEN
467 ALLOCATE (rhoxx_tau_r(nsev), rhoxx_tau_g(nsev))
468 DO ispin = 1, nsev
469 CALL auxbas_pw_pool%create_pw(rhoxx_tau_r(ispin))
470 CALL auxbas_pw_pool%create_pw(rhoxx_tau_g(ispin))
471 END DO
472 END IF
473 DO ispin = 1, nsev
474 IF (nspins == 2) CALL dbcsr_scale(matrix_px1(ispin)%matrix, 2.0_dp)
475 CALL calculate_rho_elec(ks_env=ks_env, matrix_p=matrix_px1(ispin)%matrix, &
476 rho=rhoxx_r(ispin), rho_gspace=rhoxx_g(ispin), &
477 soft_valid=gapw_xc)
478 IF (needs_tau_response) THEN
479 CALL calculate_rho_elec(ks_env=ks_env, matrix_p=matrix_px1(ispin)%matrix, &
480 rho=rhoxx_tau_r(ispin), rho_gspace=rhoxx_tau_g(ispin), &
481 soft_valid=gapw_xc, compute_tau=.true.)
482 END IF
483 IF (nspins == 2) CALL dbcsr_scale(matrix_px1(ispin)%matrix, 0.5_dp)
484 END DO
485 END IF
486
487 CALL get_qs_env(qs_env, matrix_s=matrix_s, force=force)
488
489 IF (.NOT. (is_rks_triplets .OR. do_sf)) THEN
490 CALL auxbas_pw_pool%create_pw(xv_hartree_rspace)
491 CALL auxbas_pw_pool%create_pw(xv_hartree_gspace)
492 ! calculate associated hartree potential
493 IF (gapw) THEN
494 CALL pw_axpy(local_rho_set%rho0_mpole%rho0_s_gs, rhox_tot_gspace)
495 IF (ASSOCIATED(local_rho_set%rho0_mpole%rhoz_cneo_s_gs)) THEN
496 CALL pw_axpy(local_rho_set%rho0_mpole%rhoz_cneo_s_gs, rhox_tot_gspace)
497 END IF
498 END IF
499 CALL pw_poisson_solve(poisson_env, rhox_tot_gspace, xehartree, &
500 xv_hartree_gspace)
501 CALL pw_transfer(xv_hartree_gspace, xv_hartree_rspace)
502 CALL pw_scale(xv_hartree_rspace, xv_hartree_rspace%pw_grid%dvol)
503 !
504 IF (debug_forces) fodeb(1:3) = force(1)%rho_elec(1:3, 1)
505 NULLIFY (matrix_hx)
506 CALL dbcsr_allocate_matrix_set(matrix_hx, nspins)
507 DO ispin = 1, nspins
508 ALLOCATE (matrix_hx(ispin)%matrix)
509 CALL dbcsr_create(matrix_hx(ispin)%matrix, template=matrix_s(1)%matrix)
510 CALL dbcsr_copy(matrix_hx(ispin)%matrix, matrix_s(1)%matrix)
511 CALL dbcsr_set(matrix_hx(ispin)%matrix, 0.0_dp)
512 CALL integrate_v_rspace(qs_env=qs_env, v_rspace=xv_hartree_rspace, &
513 pmat=matrix_px1(ispin), hmat=matrix_hx(ispin), &
514 gapw=gapw, calculate_forces=.true.)
515 END DO
516 IF (debug_forces) THEN
517 fodeb(1:3) = force(1)%rho_elec(1:3, 1) - fodeb(1:3)
518 CALL para_env%sum(fodeb)
519 IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Dx*dKh[Dx] ", fodeb
520 END IF
521 IF (gapw) THEN
522 IF (debug_forces) fodeb(1:3) = force(1)%g0s_Vh_elec(1:3, 1)
523 CALL vh_1c_gg_integrals(qs_env, eh1c, hartree_local%ecoul_1c, local_rho_set, para_env, tddft=.true., &
524 core_2nd=.true.)
525 IF (nspins == 1) THEN
526 kval = 1.0_dp
527 ELSE
528 kval = 0.5_dp
529 END IF
530 CALL integrate_vhg0_rspace(qs_env, xv_hartree_rspace, para_env, calculate_forces=.true., &
531 local_rho_set=local_rho_set, kforce=kval)
532 IF (debug_forces) THEN
533 fodeb(1:3) = force(1)%g0s_Vh_elec(1:3, 1) - fodeb(1:3)
534 CALL para_env%sum(fodeb)
535 IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Dx*dKh[Dx]PAWg0", fodeb
536 END IF
537 IF (debug_forces) fodeb(1:3) = force(1)%Vhxc_atom(1:3, 1)
538 CALL update_ks_atom(qs_env, matrix_hx, matrix_px1, forces=.true., &
539 rho_atom_external=local_rho_set%rho_atom_set)
540 IF (debug_forces) THEN
541 fodeb(1:3) = force(1)%Vhxc_atom(1:3, 1) - fodeb(1:3)
542 CALL para_env%sum(fodeb)
543 IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Dx*dKh[Dx]PAW", fodeb
544 END IF
545 END IF
546 END IF
547
548 ! XC
549 IF (full_kernel%do_exck) THEN
550 cpabort("NYA")
551 END IF
552 NULLIFY (fxc_rho, fxc_tau, gxc_rho, gxc_tau)
553 xc_section => full_kernel%xc_section
554 CALL section_vals_val_get(xc_section, "XC_FUNCTIONAL%_SECTION_PARAMETERS_", &
555 i_val=myfun)
556 IF (.NOT. ((myfun == xc_none) .OR. (tddfpt_control%spinflip == tddfpt_sf_col))) THEN
557 SELECT CASE (ex_env%xc_kernel_method)
558 CASE (xc_kernel_method_best)
559 do_analytic = .true.
560 do_numeric = .true.
561 CASE (xc_kernel_method_analytic)
562 do_analytic = .true.
563 do_numeric = .false.
564 CASE (xc_kernel_method_numeric)
565 do_analytic = .false.
566 do_numeric = .true.
567 CASE DEFAULT
568 cpabort("invalid xc_kernel_method")
569 END SELECT
570 order = ex_env%diff_order
571 eps_delta = ex_env%eps_delta_rho
572
573 IF (gapw_xc) THEN
574 CALL get_qs_env(qs_env=qs_env, ks_env=ks_env, rho_xc=rho)
575 ELSE
576 CALL get_qs_env(qs_env=qs_env, ks_env=ks_env, rho=rho)
577 END IF
578 CALL qs_rho_get(rho, rho_ao=matrix_p)
579 NULLIFY (rhox)
580 ALLOCATE (rhox)
581 ! Create rhox object to collect all information on matrix_px1, including its values on the
582 ! grid points
583 CALL qs_rho_create(rhox)
584 IF (gapw_xc) THEN
585 IF (needs_tau_response) THEN
586 CALL qs_rho_set(rho_struct=rhox, rho_ao=matrix_px1, rho_r=rhoxx_r, rho_g=rhoxx_g, &
587 tau_r=rhoxx_tau_r, tau_g=rhoxx_tau_g, &
588 rho_r_valid=.true., rho_g_valid=.true., &
589 tau_r_valid=.true., tau_g_valid=.true.)
590 ELSE
591 CALL qs_rho_set(rho_struct=rhox, rho_ao=matrix_px1, rho_r=rhoxx_r, rho_g=rhoxx_g, &
592 rho_r_valid=.true., rho_g_valid=.true.)
593 END IF
594 ELSE
595 IF (needs_tau_response) THEN
596 CALL qs_rho_set(rho_struct=rhox, rho_ao=matrix_px1, rho_r=rhox_r, rho_g=rhox_g, &
597 tau_r=rhox_tau_r, tau_g=rhox_tau_g, &
598 rho_r_valid=.true., rho_g_valid=.true., &
599 tau_r_valid=.true., tau_g_valid=.true.)
600 ELSE
601 CALL qs_rho_set(rho_struct=rhox, rho_ao=matrix_px1, rho_r=rhox_r, rho_g=rhox_g, &
602 rho_r_valid=.true., rho_g_valid=.true.)
603 END IF
604 END IF
605 ! Calculate the exchange-correlation kernel derivative contribution, notice that for open-shell
606 ! rhox_r contains a factor of 2!
607 IF (do_analytic .AND. .NOT. do_numeric) THEN
608 IF (.NOT. do_sf) THEN
609 cpabort("Analytic 3rd EXC derivatives not available")
610 ELSE !TODO
611 CALL get_qs_env(qs_env, xcint_weights=weights)
612 CALL qs_fgxc_analytic(rho, rhox, xc_section, weights, auxbas_pw_pool, &
613 fxc_rho, fxc_tau, gxc_rho, gxc_tau, spinflip=do_sf)
614 END IF
615 ELSEIF (do_numeric) THEN
616 IF (do_analytic) THEN
617 CALL qs_fgxc_gdiff(ks_env, rho, rhox, xc_section, order, eps_delta, is_rks_triplets, &
618 weights, fxc_rho, fxc_tau, gxc_rho, gxc_tau, spinflip=do_sf)
619 ELSE
620 CALL qs_fgxc_create(ks_env, rho, rhox, xc_section, order, is_rks_triplets, &
621 fxc_rho, fxc_tau, gxc_rho, gxc_tau)
622 END IF
623 ELSE
624 cpabort("FHXC forces analytic/numeric")
625 END IF
626
627 IF (nspins == 2) THEN
628 DO ispin = 1, nspins
629 CALL pw_scale(gxc_rho(ispin), 0.5_dp)
630 IF (ASSOCIATED(gxc_tau)) CALL pw_scale(gxc_tau(ispin), 0.5_dp)
631 END DO
632 END IF
633 IF (gapw .OR. gapw_xc) THEN
634 IF (do_analytic .AND. .NOT. do_numeric) THEN
635 cpabort("Analytic 3rd EXC derivatives not available")
636 ELSEIF (do_numeric) THEN
637 IF (do_analytic) THEN
638 CALL gfxc_atom_diff(qs_env, ex_env%local_rho_set%rho_atom_set, &
639 local_rho_set_f%rho_atom_set, local_rho_set_g%rho_atom_set, &
640 qs_kind_set, xc_section, is_rks_triplets, order, eps_delta)
641 ELSE
642 CALL calculate_gfxc_atom(qs_env, ex_env%local_rho_set%rho_atom_set, &
643 local_rho_set_f%rho_atom_set, local_rho_set_g%rho_atom_set, &
644 qs_kind_set, xc_section, is_rks_triplets, order)
645 END IF
646 ELSE
647 cpabort("FHXC forces analytic/numeric")
648 END IF
649 END IF
650
651 IF (debug_forces) fodeb(1:3) = force(1)%rho_elec(1:3, 1)
652 NULLIFY (matrix_fx)
653 CALL dbcsr_allocate_matrix_set(matrix_fx, SIZE(fxc_rho))
654 DO ispin = 1, SIZE(fxc_rho, 1)
655 ALLOCATE (matrix_fx(ispin)%matrix)
656 CALL dbcsr_create(matrix_fx(ispin)%matrix, template=matrix_s(1)%matrix)
657 CALL dbcsr_copy(matrix_fx(ispin)%matrix, matrix_s(1)%matrix)
658 CALL dbcsr_set(matrix_fx(ispin)%matrix, 0.0_dp)
659 CALL pw_scale(fxc_rho(ispin), fxc_rho(ispin)%pw_grid%dvol)
660 ! Calculate 2sum_sigmatau<munu|fxc|sigmatau>D^X_sigmatau
661 ! fxc_rho here containes a factor of 2
662 CALL integrate_v_rspace(qs_env=qs_env, v_rspace=fxc_rho(ispin), &
663 pmat=matrix_px1(ispin), hmat=matrix_fx(ispin), &
664 gapw=(gapw .OR. gapw_xc), calculate_forces=.true.)
665 END DO
666 IF (debug_forces) THEN
667 fodeb(1:3) = force(1)%rho_elec(1:3, 1) - fodeb(1:3)
668 CALL para_env%sum(fodeb)
669 IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Dx*dfxc[Dx] ", fodeb
670 END IF
671
672 IF (debug_forces) fodeb(1:3) = force(1)%rho_elec(1:3, 1)
673 NULLIFY (matrix_gx)
674 CALL dbcsr_allocate_matrix_set(matrix_gx, nspins)
675 ! Calculate exchange-correlation kernel derivative 2<D^X D^X|gxc|mu nu>
676 ! gxc comes with a factor of 4, so a factor of 1/2 is introduced
677 DO ispin = 1, nspins
678 ALLOCATE (matrix_gx(ispin)%matrix)
679 CALL dbcsr_create(matrix_gx(ispin)%matrix, template=matrix_s(1)%matrix)
680 CALL dbcsr_copy(matrix_gx(ispin)%matrix, matrix_s(1)%matrix)
681 CALL dbcsr_set(matrix_gx(ispin)%matrix, 0.0_dp)
682 CALL pw_scale(gxc_rho(ispin), gxc_rho(ispin)%pw_grid%dvol)
683 CALL pw_scale(gxc_rho(ispin), 0.5_dp)
684 CALL integrate_v_rspace(qs_env=qs_env, v_rspace=gxc_rho(ispin), &
685 pmat=matrix_p(ispin), hmat=matrix_gx(ispin), &
686 gapw=(gapw .OR. gapw_xc), calculate_forces=.true.)
687 CALL dbcsr_scale(matrix_gx(ispin)%matrix, 2.0_dp)
688 END DO
689 IF (debug_forces) THEN
690 fodeb(1:3) = force(1)%rho_elec(1:3, 1) - fodeb(1:3)
691 CALL para_env%sum(fodeb)
692 IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Dx*dgxc[Dx]", fodeb
693 END IF
694 CALL qs_fgxc_release(ks_env, fxc_rho, fxc_tau, gxc_rho, gxc_tau)
695
696 ! grid weight contribution to forces
697 IF (debug_forces) fodeb(1:3) = force(1)%rho_elec(1:3, 1)
698 CALL accint_weight_force(qs_env, rho, rhox, 2, xc_section, is_rks_triplets)
699 IF (debug_forces) THEN
700 fodeb(1:3) = force(1)%rho_elec(1:3, 1) - fodeb(1:3)
701 CALL para_env%sum(fodeb)
702 IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Dx*fxc[Dx]*dw", fodeb
703 END IF
704
705 ! Well, this is a hack :-(
706 ! When qs_rho_set() was called on rhox it assumed ownership of the passed arrays.
707 ! However, these arrays actually belong to ex_env. Hence, we can not call qs_rho_release()
708 ! because this would release the arrays. Instead we're simply going to deallocate rhox.
709 DEALLOCATE (rhox)
710
711 IF (gapw .OR. gapw_xc) THEN
712 IF (debug_forces) fodeb(1:3) = force(1)%Vhxc_atom(1:3, 1)
713 CALL update_ks_atom(qs_env, matrix_fx, matrix_px1, forces=.true., tddft=.true., &
714 rho_atom_external=local_rho_set_f%rho_atom_set, &
715 kintegral=1.0_dp, kforce=1.0_dp)
716 IF (debug_forces) THEN
717 fodeb(1:3) = force(1)%Vhxc_atom(1:3, 1) - fodeb(1:3)
718 CALL para_env%sum(fodeb)
719 IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Dx*dfxc[Dx]PAW ", fodeb
720 END IF
721 IF (debug_forces) fodeb(1:3) = force(1)%Vhxc_atom(1:3, 1)
722 IF (nspins == 1) THEN
723 CALL update_ks_atom(qs_env, matrix_gx, matrix_p, forces=.true., tddft=.true., &
724 rho_atom_external=local_rho_set_g%rho_atom_set, &
725 kscale=0.5_dp)
726 ELSE
727 CALL update_ks_atom(qs_env, matrix_gx, matrix_p, forces=.true., &
728 rho_atom_external=local_rho_set_g%rho_atom_set, &
729 kintegral=0.5_dp, kforce=0.25_dp)
730 END IF
731 IF (debug_forces) THEN
732 fodeb(1:3) = force(1)%Vhxc_atom(1:3, 1) - fodeb(1:3)
733 CALL para_env%sum(fodeb)
734 IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Dx*dgxc[Dx]PAW ", fodeb
735 END IF
736 END IF
737 END IF
738
739 ! ADMM XC correction Exc[rho_admm]
740 IF (do_admm .AND. tddfpt_control%admm_xc_correction .AND. (tddfpt_control%spinflip /= tddfpt_sf_col)) THEN
741 IF (admm_env%aux_exch_func == do_admm_aux_exch_func_none) THEN
742 ! nothing to do
743 ELSE
744 IF (.NOT. tddfpt_control%admm_symm) THEN
745 CALL cp_warn(__location__, "Forces need symmetric ADMM kernel corrections")
746 cpabort("ADMM KERNEL CORRECTION")
747 END IF
748 xc_section => admm_env%xc_section_aux
749 xc_fun_section => section_vals_get_subs_vals(xc_section, "XC_FUNCTIONAL")
750 needs = xc_functionals_get_needs(xc_fun_section, (nspins == 2), .true.)
751 needs_tau_response_aux = needs%tau .OR. needs%tau_spin
752 CALL get_admm_env(admm_env, rho_aux_fit=rho_aux_fit, matrix_s_aux_fit=matrix_s_aux_fit, &
753 task_list_aux_fit=task_list)
754 basis_type = "AUX_FIT"
755 IF (admm_env%do_gapw) THEN
756 basis_type = "AUX_FIT_SOFT"
757 task_list => admm_env%admm_gapw_env%task_list
758 END IF
759 !
760 NULLIFY (mfx, mgx)
761 CALL dbcsr_allocate_matrix_set(mfx, nsev)
762 CALL dbcsr_allocate_matrix_set(mgx, nspins)
763 DO ispin = 1, nsev
764 ALLOCATE (mfx(ispin)%matrix)
765 CALL dbcsr_create(mfx(ispin)%matrix, template=matrix_s_aux_fit(1)%matrix)
766 CALL dbcsr_copy(mfx(ispin)%matrix, matrix_s_aux_fit(1)%matrix)
767 CALL dbcsr_set(mfx(ispin)%matrix, 0.0_dp)
768 END DO
769 DO ispin = 1, nspins
770 ALLOCATE (mgx(ispin)%matrix)
771 CALL dbcsr_create(mgx(ispin)%matrix, template=matrix_s_aux_fit(1)%matrix)
772 CALL dbcsr_copy(mgx(ispin)%matrix, matrix_s_aux_fit(1)%matrix)
773 CALL dbcsr_set(mgx(ispin)%matrix, 0.0_dp)
774 END DO
775
776 ! ADMM density and response density
777 NULLIFY (rho_g_aux, rho_r_aux, rhox_g_aux, rhox_r_aux, rhox_tau_g_aux, rhox_tau_r_aux)
778 CALL qs_rho_get(rho_aux_fit, rho_r=rho_r_aux, rho_g=rho_g_aux)
779 CALL qs_rho_get(rho_aux_fit, rho_ao=matrix_p_admm)
780 ! rhox_aux
781 ALLOCATE (rhox_r_aux(nsev), rhox_g_aux(nsev))
782 DO ispin = 1, nsev
783 CALL auxbas_pw_pool%create_pw(rhox_r_aux(ispin))
784 CALL auxbas_pw_pool%create_pw(rhox_g_aux(ispin))
785 END DO
786 IF (needs_tau_response_aux) THEN
787 ALLOCATE (rhox_tau_r_aux(nsev), rhox_tau_g_aux(nsev))
788 DO ispin = 1, nsev
789 CALL auxbas_pw_pool%create_pw(rhox_tau_r_aux(ispin))
790 CALL auxbas_pw_pool%create_pw(rhox_tau_g_aux(ispin))
791 END DO
792 END IF
793 DO ispin = 1, nsev
794 CALL calculate_rho_elec(ks_env=ks_env, matrix_p=matrix_px1_admm(ispin)%matrix, &
795 rho=rhox_r_aux(ispin), rho_gspace=rhox_g_aux(ispin), &
796 basis_type=basis_type, &
797 task_list_external=task_list)
798 IF (needs_tau_response_aux) THEN
799 CALL calculate_rho_elec(ks_env=ks_env, matrix_p=matrix_px1_admm(ispin)%matrix, &
800 rho=rhox_tau_r_aux(ispin), &
801 rho_gspace=rhox_tau_g_aux(ispin), &
802 basis_type=basis_type, task_list_external=task_list, &
803 compute_tau=.true.)
804 END IF
805 END DO
806 !
807 NULLIFY (rhox_aux)
808 ALLOCATE (rhox_aux)
809 CALL qs_rho_create(rhox_aux)
810 IF (needs_tau_response_aux) THEN
811 CALL qs_rho_set(rho_struct=rhox_aux, rho_ao=matrix_px1_admm, &
812 rho_r=rhox_r_aux, rho_g=rhox_g_aux, &
813 tau_r=rhox_tau_r_aux, tau_g=rhox_tau_g_aux, &
814 rho_r_valid=.true., rho_g_valid=.true., &
815 tau_r_valid=.true., tau_g_valid=.true.)
816 ELSE
817 CALL qs_rho_set(rho_struct=rhox_aux, rho_ao=matrix_px1_admm, &
818 rho_r=rhox_r_aux, rho_g=rhox_g_aux, &
819 rho_r_valid=.true., rho_g_valid=.true.)
820 END IF
821 IF (do_analytic .AND. .NOT. do_numeric) THEN
822 cpabort("Analytic 3rd derivatives of EXC not available")
823 ELSEIF (do_numeric) THEN
824 IF (do_analytic) THEN
825 CALL qs_fgxc_gdiff(ks_env, rho_aux_fit, rhox_aux, xc_section, order, eps_delta, &
826 is_rks_triplets, weights, fxc_rho, fxc_tau, gxc_rho, gxc_tau)
827 ELSE
828 CALL qs_fgxc_create(ks_env, rho_aux_fit, rhox_aux, xc_section, &
829 order, is_rks_triplets, fxc_rho, fxc_tau, gxc_rho, gxc_tau)
830 END IF
831 ELSE
832 cpabort("FHXC forces analytic/numeric")
833 END IF
834
835 ! grid weight contribution to forces ADMM XC correction term
836 IF (debug_forces) fodeb(1:3) = force(1)%rho_elec(1:3, 1)
837 !
838 CALL accint_weight_force(qs_env, rho_aux_fit, rhox_aux, 2, xc_section, is_rks_triplets)
839 !
840 IF (debug_forces) THEN
841 fodeb(1:3) = force(1)%rho_elec(1:3, 1) - fodeb(1:3)
842 CALL para_env%sum(fodeb)
843 IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Dx_admm*fxc[Dx_admm]*dw", fodeb
844 END IF
845
846 ! Well, this is a hack :-(
847 ! When qs_rho_set() was called on rhox_aux it assumed ownership of the passed arrays.
848 ! However, these arrays actually belong to ex_env. Hence, we can not call qs_rho_release()
849 ! because this would release the arrays. Instead we're simply going to deallocate rhox_aux.
850 DEALLOCATE (rhox_aux)
851
852 DO ispin = 1, nsev
853 CALL auxbas_pw_pool%give_back_pw(rhox_r_aux(ispin))
854 CALL auxbas_pw_pool%give_back_pw(rhox_g_aux(ispin))
855 END DO
856 DEALLOCATE (rhox_r_aux, rhox_g_aux)
857 IF (needs_tau_response_aux) THEN
858 DO ispin = 1, nsev
859 CALL auxbas_pw_pool%give_back_pw(rhox_tau_r_aux(ispin))
860 CALL auxbas_pw_pool%give_back_pw(rhox_tau_g_aux(ispin))
861 END DO
862 DEALLOCATE (rhox_tau_r_aux, rhox_tau_g_aux)
863 END IF
864 fscal = 1.0_dp
865 IF (nspins == 2) fscal = 2.0_dp
866 !
867 IF (debug_forces) fodeb(1:3) = force(1)%rho_elec(1:3, 1)
868 DO ispin = 1, nsev
869 CALL pw_scale(fxc_rho(ispin), fxc_rho(ispin)%pw_grid%dvol)
870 CALL integrate_v_rspace(qs_env=qs_env, v_rspace=fxc_rho(ispin), &
871 hmat=mfx(ispin), &
872 pmat=matrix_px1_admm(ispin), &
873 basis_type=basis_type, &
874 calculate_forces=.true., &
875 force_adm=fscal, &
876 task_list_external=task_list)
877 END DO
878 IF (debug_forces) THEN
879 fodeb(1:3) = force(1)%rho_elec(1:3, 1) - fodeb(1:3)
880 CALL para_env%sum(fodeb)
881 IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Dx*dfxc[Dx]ADMM", fodeb
882 END IF
883
884 IF (debug_forces) fodeb(1:3) = force(1)%rho_elec(1:3, 1)
885 DO ispin = 1, nsev
886 CALL pw_scale(gxc_rho(ispin), gxc_rho(ispin)%pw_grid%dvol)
887 CALL pw_scale(gxc_rho(ispin), 0.5_dp)
888 CALL integrate_v_rspace(qs_env=qs_env, v_rspace=gxc_rho(ispin), &
889 hmat=mgx(ispin), &
890 pmat=matrix_p_admm(ispin), &
891 basis_type=basis_type, &
892 calculate_forces=.true., &
893 force_adm=fscal, &
894 task_list_external=task_list)
895 CALL dbcsr_scale(mgx(ispin)%matrix, 2.0_dp)
896 END DO
897 IF (debug_forces) THEN
898 fodeb(1:3) = force(1)%rho_elec(1:3, 1) - fodeb(1:3)
899 CALL para_env%sum(fodeb)
900 IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Dx*dgxc[Dx]ADMM", fodeb
901 END IF
902 CALL qs_fgxc_release(ks_env, fxc_rho, fxc_tau, gxc_rho, gxc_tau)
903 !
904 IF (admm_env%do_gapw) THEN
905 CALL get_admm_env(admm_env, sab_aux_fit=sab_aux_fit)
906 rho_atom_set => admm_env%admm_gapw_env%local_rho_set%rho_atom_set
907 rho_atom_set_f => local_rho_set_f_admm%rho_atom_set
908 rho_atom_set_g => local_rho_set_g_admm%rho_atom_set
909
910 IF (do_analytic .AND. .NOT. do_numeric) THEN
911 cpabort("Analytic 3rd EXC derivatives not available")
912 ELSEIF (do_numeric) THEN
913 IF (do_analytic) THEN
914 CALL gfxc_atom_diff(qs_env, rho_atom_set, &
915 rho_atom_set_f, rho_atom_set_g, &
916 admm_env%admm_gapw_env%admm_kind_set, xc_section, &
917 is_rks_triplets, order, eps_delta)
918 ELSE
919 CALL calculate_gfxc_atom(qs_env, rho_atom_set, &
920 rho_atom_set_f, rho_atom_set_g, &
921 admm_env%admm_gapw_env%admm_kind_set, xc_section, &
922 is_rks_triplets, order)
923 END IF
924 ELSE
925 cpabort("FHXC forces analytic/numeric")
926 END IF
927
928 IF (debug_forces) fodeb(1:3) = force(1)%Vhxc_atom(1:3, 1)
929 IF (nspins == 1) THEN
930 CALL update_ks_atom(qs_env, mfx, matrix_px1_admm, forces=.true., &
931 rho_atom_external=rho_atom_set_f, &
932 kind_set_external=admm_env%admm_gapw_env%admm_kind_set, &
933 oce_external=admm_env%admm_gapw_env%oce, sab_external=sab_aux_fit, &
934 kintegral=2.0_dp, kforce=0.5_dp)
935 ELSE
936 CALL update_ks_atom(qs_env, mfx, matrix_px1_admm, forces=.true., &
937 rho_atom_external=rho_atom_set_f, &
938 kind_set_external=admm_env%admm_gapw_env%admm_kind_set, &
939 oce_external=admm_env%admm_gapw_env%oce, sab_external=sab_aux_fit, &
940 kintegral=2.0_dp, kforce=1.0_dp)
941 END IF
942 IF (debug_forces) THEN
943 fodeb(1:3) = force(1)%Vhxc_atom(1:3, 1) - fodeb(1:3)
944 CALL para_env%sum(fodeb)
945 IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Dx*dfxc[Dx]ADMM-PAW ", fodeb
946 END IF
947 IF (debug_forces) fodeb(1:3) = force(1)%Vhxc_atom(1:3, 1)
948 IF (nspins == 1) THEN
949 CALL update_ks_atom(qs_env, mgx, matrix_p, forces=.true., &
950 rho_atom_external=rho_atom_set_g, &
951 kind_set_external=admm_env%admm_gapw_env%admm_kind_set, &
952 oce_external=admm_env%admm_gapw_env%oce, sab_external=sab_aux_fit, &
953 kintegral=1.0_dp, kforce=0.5_dp)
954 ELSE
955 CALL update_ks_atom(qs_env, mgx, matrix_p, forces=.true., &
956 rho_atom_external=rho_atom_set_g, &
957 kind_set_external=admm_env%admm_gapw_env%admm_kind_set, &
958 oce_external=admm_env%admm_gapw_env%oce, sab_external=sab_aux_fit, &
959 kintegral=1.0_dp, kforce=1.0_dp)
960 END IF
961 IF (debug_forces) THEN
962 fodeb(1:3) = force(1)%Vhxc_atom(1:3, 1) - fodeb(1:3)
963 CALL para_env%sum(fodeb)
964 IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Dx*dgxc[Dx]ADMM-PAW ", fodeb
965 END IF
966 END IF
967 !
968 ! A' fx A - Forces
969 !
970 IF (debug_forces) fodeb(1:3) = force(1)%overlap_admm(1:3, 1)
971 fval = 2.0_dp*real(nspins, kind=dp)
972 CALL admm_projection_derivative(qs_env, mfx, matrix_px1, fval)
973 IF (debug_forces) THEN
974 fodeb(1:3) = force(1)%overlap_admm(1:3, 1) - fodeb(1:3)
975 CALL para_env%sum(fodeb)
976 IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: P*dfXC(P)*S' ", fodeb
977 END IF
978 IF (debug_forces) fodeb(1:3) = force(1)%overlap_admm(1:3, 1)
979 fval = 2.0_dp*real(nspins, kind=dp)
980 CALL admm_projection_derivative(qs_env, mgx, matrix_p, fval)
981 IF (debug_forces) THEN
982 fodeb(1:3) = force(1)%overlap_admm(1:3, 1) - fodeb(1:3)
983 CALL para_env%sum(fodeb)
984 IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: P*dgXC(P)*S' ", fodeb
985 END IF
986 !
987 ! Add ADMM fx/gx to the full basis fx/gx
988 fscal = 1.0_dp
989 IF (nspins == 2) fscal = 2.0_dp
990 nao = admm_env%nao_orb
991 nao_aux = admm_env%nao_aux_fit
992 ALLOCATE (dbwork)
993 CALL dbcsr_create(dbwork, template=matrix_fx(1)%matrix)
994 DO ispin = 1, nsev
995 ! fx
996 CALL cp_dbcsr_sm_fm_multiply(mfx(ispin)%matrix, admm_env%A, &
997 admm_env%work_aux_orb, nao)
998 CALL parallel_gemm('T', 'N', nao, nao, nao_aux, &
999 1.0_dp, admm_env%A, admm_env%work_aux_orb, 0.0_dp, &
1000 admm_env%work_orb_orb)
1001 CALL dbcsr_copy(dbwork, matrix_fx(1)%matrix)
1002 CALL dbcsr_set(dbwork, 0.0_dp)
1003 CALL copy_fm_to_dbcsr(admm_env%work_orb_orb, dbwork, keep_sparsity=.true.)
1004 CALL dbcsr_add(matrix_fx(ispin)%matrix, dbwork, 1.0_dp, fscal)
1005 ! gx
1006 CALL cp_dbcsr_sm_fm_multiply(mgx(ispin)%matrix, admm_env%A, &
1007 admm_env%work_aux_orb, nao)
1008 CALL parallel_gemm('T', 'N', nao, nao, nao_aux, &
1009 1.0_dp, admm_env%A, admm_env%work_aux_orb, 0.0_dp, &
1010 admm_env%work_orb_orb)
1011 CALL dbcsr_set(dbwork, 0.0_dp)
1012 CALL copy_fm_to_dbcsr(admm_env%work_orb_orb, dbwork, keep_sparsity=.true.)
1013 CALL dbcsr_add(matrix_gx(ispin)%matrix, dbwork, 1.0_dp, fscal)
1014 END DO
1015 CALL dbcsr_release(dbwork)
1016 DEALLOCATE (dbwork)
1017 CALL dbcsr_deallocate_matrix_set(mfx)
1018 CALL dbcsr_deallocate_matrix_set(mgx)
1019
1020 END IF
1021 END IF
1022
1023 DO ispin = 1, nsev
1024 CALL auxbas_pw_pool%give_back_pw(rhox_r(ispin))
1025 CALL auxbas_pw_pool%give_back_pw(rhox_g(ispin))
1026 END DO
1027 DEALLOCATE (rhox_r, rhox_g)
1028 IF (needs_tau_response) THEN
1029 DO ispin = 1, nsev
1030 CALL auxbas_pw_pool%give_back_pw(rhox_tau_r(ispin))
1031 CALL auxbas_pw_pool%give_back_pw(rhox_tau_g(ispin))
1032 END DO
1033 DEALLOCATE (rhox_tau_r, rhox_tau_g)
1034 END IF
1035 CALL auxbas_pw_pool%give_back_pw(rhox_tot_gspace)
1036 IF (gapw_xc) THEN
1037 DO ispin = 1, nsev
1038 CALL auxbas_pw_pool%give_back_pw(rhoxx_r(ispin))
1039 CALL auxbas_pw_pool%give_back_pw(rhoxx_g(ispin))
1040 END DO
1041 DEALLOCATE (rhoxx_r, rhoxx_g)
1042 IF (needs_tau_response) THEN
1043 DO ispin = 1, nsev
1044 CALL auxbas_pw_pool%give_back_pw(rhoxx_tau_r(ispin))
1045 CALL auxbas_pw_pool%give_back_pw(rhoxx_tau_g(ispin))
1046 END DO
1047 DEALLOCATE (rhoxx_tau_r, rhoxx_tau_g)
1048 END IF
1049 END IF
1050 IF (.NOT. (is_rks_triplets .OR. do_sf)) THEN
1051 CALL auxbas_pw_pool%give_back_pw(xv_hartree_rspace)
1052 CALL auxbas_pw_pool%give_back_pw(xv_hartree_gspace)
1053 END IF
1054
1055 ! HFX
1056 IF (do_hfx) THEN
1057 NULLIFY (matrix_hfx, matrix_hfx_asymm)
1058 CALL dbcsr_allocate_matrix_set(matrix_hfx, nsev)
1059 CALL dbcsr_allocate_matrix_set(matrix_hfx_asymm, nsev)
1060 DO ispin = 1, nsev
1061 ALLOCATE (matrix_hfx(ispin)%matrix)
1062 CALL dbcsr_create(matrix_hfx(ispin)%matrix, template=matrix_s(1)%matrix)
1063 CALL dbcsr_copy(matrix_hfx(ispin)%matrix, matrix_s(1)%matrix)
1064 CALL dbcsr_set(matrix_hfx(ispin)%matrix, 0.0_dp)
1065
1066 ALLOCATE (matrix_hfx_asymm(ispin)%matrix)
1067 CALL dbcsr_create(matrix_hfx_asymm(ispin)%matrix, template=matrix_s(1)%matrix, &
1068 matrix_type=dbcsr_type_antisymmetric)
1069 CALL dbcsr_complete_redistribute(matrix_hfx(ispin)%matrix, matrix_hfx_asymm(ispin)%matrix)
1070 END DO
1071 !
1072 xc_section => full_kernel%xc_section
1073 hfx_section => section_vals_get_subs_vals(xc_section, "HF")
1074 CALL section_vals_get(hfx_section, n_repetition=n_rep_hf)
1075 cpassert(n_rep_hf == 1)
1076 CALL section_vals_val_get(hfx_section, "TREAT_LSD_IN_CORE", l_val=hfx_treat_lsd_in_core, &
1077 i_rep_section=1)
1078 mspin = 1
1079 IF (hfx_treat_lsd_in_core) mspin = nsev
1080 !
1081 CALL get_qs_env(qs_env=qs_env, x_data=x_data, s_mstruct_changed=s_mstruct_changed)
1082 distribute_fock_matrix = .true.
1083 !
1084 IF (do_admm) THEN
1085 CALL get_admm_env(qs_env%admm_env, matrix_s_aux_fit=matrix_s_aux_fit)
1086 NULLIFY (matrix_hfx_admm, matrix_hfx_admm_asymm)
1087 CALL dbcsr_allocate_matrix_set(matrix_hfx_admm, nsev)
1088 CALL dbcsr_allocate_matrix_set(matrix_hfx_admm_asymm, nsev)
1089 DO ispin = 1, nsev
1090 ALLOCATE (matrix_hfx_admm(ispin)%matrix)
1091 CALL dbcsr_create(matrix_hfx_admm(ispin)%matrix, template=matrix_s_aux_fit(1)%matrix)
1092 CALL dbcsr_copy(matrix_hfx_admm(ispin)%matrix, matrix_s_aux_fit(1)%matrix)
1093 CALL dbcsr_set(matrix_hfx_admm(ispin)%matrix, 0.0_dp)
1094
1095 ALLOCATE (matrix_hfx_admm_asymm(ispin)%matrix)
1096 CALL dbcsr_create(matrix_hfx_admm_asymm(ispin)%matrix, template=matrix_s_aux_fit(1)%matrix, &
1097 matrix_type=dbcsr_type_antisymmetric)
1098 CALL dbcsr_complete_redistribute(matrix_hfx_admm(ispin)%matrix, matrix_hfx_admm_asymm(ispin)%matrix)
1099 END DO
1100 !
1101 NULLIFY (mpe, mhe)
1102 ALLOCATE (mpe(nsev, 1), mhe(nsev, 1))
1103 DO ispin = 1, nsev
1104 mhe(ispin, 1)%matrix => matrix_hfx_admm(ispin)%matrix
1105 mpe(ispin, 1)%matrix => matrix_px1_admm(ispin)%matrix
1106 END DO
1107 IF (x_data(1, 1)%do_hfx_ri) THEN
1108 eh1 = 0.0_dp
1109 CALL hfx_ri_update_ks(qs_env, x_data(1, 1)%ri_data, mhe, eh1, rho_ao=mpe, &
1110 geometry_did_change=s_mstruct_changed, nspins=nspins, &
1111 hf_fraction=x_data(1, 1)%general_parameter%fraction)
1112 ELSE
1113 DO ispin = 1, mspin
1114 eh1 = 0.0
1115 CALL integrate_four_center(qs_env, x_data, mhe, eh1, mpe, hfx_section, &
1116 para_env, s_mstruct_changed, 1, distribute_fock_matrix, &
1117 ispin=ispin, nspins=nsev)
1118 END DO
1119 END IF
1120 !anti-symmetric density
1121 DO ispin = 1, nsev
1122 mhe(ispin, 1)%matrix => matrix_hfx_admm_asymm(ispin)%matrix
1123 mpe(ispin, 1)%matrix => matrix_px1_admm_asymm(ispin)%matrix
1124 END DO
1125 IF (x_data(1, 1)%do_hfx_ri) THEN
1126 eh1 = 0.0_dp
1127 CALL hfx_ri_update_ks(qs_env, x_data(1, 1)%ri_data, mhe, eh1, rho_ao=mpe, &
1128 geometry_did_change=s_mstruct_changed, nspins=nspins, &
1129 hf_fraction=x_data(1, 1)%general_parameter%fraction)
1130 ELSE
1131 DO ispin = 1, mspin
1132 eh1 = 0.0
1133 CALL integrate_four_center(qs_env, x_data, mhe, eh1, mpe, hfx_section, &
1134 para_env, s_mstruct_changed, 1, distribute_fock_matrix, &
1135 ispin=ispin, nspins=nsev)
1136 END DO
1137 END IF
1138 !
1139 nao = admm_env%nao_orb
1140 nao_aux = admm_env%nao_aux_fit
1141 ALLOCATE (dbwork, dbwork_asymm)
1142 CALL dbcsr_create(dbwork, template=matrix_hfx(1)%matrix)
1143 CALL dbcsr_create(dbwork_asymm, template=matrix_hfx(1)%matrix, matrix_type=dbcsr_type_antisymmetric)
1144 DO ispin = 1, nsev
1145 CALL cp_dbcsr_sm_fm_multiply(matrix_hfx_admm(ispin)%matrix, admm_env%A, &
1146 admm_env%work_aux_orb, nao)
1147 CALL parallel_gemm('T', 'N', nao, nao, nao_aux, &
1148 1.0_dp, admm_env%A, admm_env%work_aux_orb, 0.0_dp, &
1149 admm_env%work_orb_orb)
1150 CALL dbcsr_copy(dbwork, matrix_hfx(1)%matrix)
1151 CALL dbcsr_set(dbwork, 0.0_dp)
1152 CALL copy_fm_to_dbcsr(admm_env%work_orb_orb, dbwork, keep_sparsity=.true.)
1153 CALL dbcsr_add(matrix_hfx(ispin)%matrix, dbwork, 1.0_dp, 1.0_dp)
1154 !anti-symmetric case
1155 CALL cp_dbcsr_sm_fm_multiply(matrix_hfx_admm_asymm(ispin)%matrix, admm_env%A, &
1156 admm_env%work_aux_orb, nao)
1157 CALL parallel_gemm('T', 'N', nao, nao, nao_aux, &
1158 1.0_dp, admm_env%A, admm_env%work_aux_orb, 0.0_dp, &
1159 admm_env%work_orb_orb)
1160 CALL dbcsr_copy(dbwork_asymm, matrix_hfx_asymm(1)%matrix)
1161 CALL dbcsr_set(dbwork_asymm, 0.0_dp)
1162 CALL copy_fm_to_dbcsr(admm_env%work_orb_orb, dbwork_asymm, keep_sparsity=.true.)
1163 CALL dbcsr_add(matrix_hfx_asymm(ispin)%matrix, dbwork_asymm, 1.0_dp, 1.0_dp)
1164 END DO
1165 CALL dbcsr_release(dbwork)
1166 CALL dbcsr_release(dbwork_asymm)
1167 DEALLOCATE (dbwork, dbwork_asymm)
1168 ! forces
1169 ! ADMM Projection force
1170 IF (debug_forces) fodeb(1:3) = force(1)%overlap_admm(1:3, 1)
1171 fval = 4.0_dp*real(nspins, kind=dp)*0.5_dp !0.5 for symm/anti-symm
1172 CALL admm_projection_derivative(qs_env, matrix_hfx_admm, matrix_px1, fval)
1173 CALL admm_projection_derivative(qs_env, matrix_hfx_admm_asymm, matrix_px1_asymm, fval)
1174 IF (debug_forces) THEN
1175 fodeb(1:3) = force(1)%overlap_admm(1:3, 1) - fodeb(1:3)
1176 CALL para_env%sum(fodeb)
1177 IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: P*Hx(P)*S' ", fodeb
1178 END IF
1179 !
1180 use_virial = .false.
1181 NULLIFY (mdum)
1182 fval = 2.0_dp*real(nspins, kind=dp)*0.5_dp !0.5 factor because of symemtry/anti-symmetry
1183 ! For SF TDDFT integrate_four_center and derivatives_four_center routines introduce a factor of 1/2
1184 IF (do_sf) fval = fval*2.0_dp
1185 IF (debug_forces) fodeb(1:3) = force(1)%fock_4c(1:3, 1)
1186 DO ispin = 1, nsev
1187 mpe(ispin, 1)%matrix => matrix_px1_admm(ispin)%matrix
1188 END DO
1189 IF (x_data(1, 1)%do_hfx_ri) THEN
1190 CALL hfx_ri_update_forces(qs_env, x_data(1, 1)%ri_data, nspins, &
1191 x_data(1, 1)%general_parameter%fraction, &
1192 rho_ao=mpe, rho_ao_resp=mdum, &
1193 use_virial=use_virial, rescale_factor=fval)
1194 ELSE
1195 CALL derivatives_four_center(qs_env, mpe, mdum, hfx_section, para_env, 1, use_virial, &
1196 adiabatic_rescale_factor=fval, nspins=nsev)
1197 END IF
1198 DO ispin = 1, nsev
1199 mpe(ispin, 1)%matrix => matrix_px1_admm_asymm(ispin)%matrix
1200 END DO
1201 IF (x_data(1, 1)%do_hfx_ri) THEN
1202 CALL hfx_ri_update_forces(qs_env, x_data(1, 1)%ri_data, nspins, &
1203 x_data(1, 1)%general_parameter%fraction, &
1204 rho_ao=mpe, rho_ao_resp=mdum, &
1205 use_virial=use_virial, rescale_factor=fval)
1206 ELSE
1207 CALL derivatives_four_center(qs_env, mpe, mdum, hfx_section, para_env, 1, use_virial, &
1208 adiabatic_rescale_factor=fval, nspins=SIZE(mpe, 1))
1209 END IF
1210 IF (debug_forces) THEN
1211 fodeb(1:3) = force(1)%fock_4c(1:3, 1) - fodeb(1:3)
1212 CALL para_env%sum(fodeb)
1213 IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Dx*dhfx'*Dx ", fodeb
1214 END IF
1215 !
1216 DEALLOCATE (mpe, mhe)
1217 !
1218 CALL dbcsr_deallocate_matrix_set(matrix_hfx_admm)
1219 CALL dbcsr_deallocate_matrix_set(matrix_hfx_admm_asymm)
1220 ELSE
1221 NULLIFY (mpe, mhe)
1222 ALLOCATE (mpe(nsev, 1), mhe(nsev, 1))
1223 DO ispin = 1, nsev
1224 mhe(ispin, 1)%matrix => matrix_hfx(ispin)%matrix
1225 mpe(ispin, 1)%matrix => matrix_px1(ispin)%matrix
1226 END DO
1227 IF (x_data(1, 1)%do_hfx_ri) THEN
1228 eh1 = 0.0_dp
1229 CALL hfx_ri_update_ks(qs_env, x_data(1, 1)%ri_data, mhe, eh1, rho_ao=mpe, &
1230 geometry_did_change=s_mstruct_changed, nspins=nspins, &
1231 hf_fraction=x_data(1, 1)%general_parameter%fraction)
1232 ELSE
1233 DO ispin = 1, mspin
1234 eh1 = 0.0
1235 CALL integrate_four_center(qs_env, x_data, mhe, eh1, mpe, hfx_section, &
1236 para_env, s_mstruct_changed, 1, distribute_fock_matrix, &
1237 ispin=ispin, nspins=SIZE(mpe, 1))
1238 END DO
1239 END IF
1240
1241 !anti-symmetric density matrix
1242 DO ispin = 1, nsev
1243 mhe(ispin, 1)%matrix => matrix_hfx_asymm(ispin)%matrix
1244 mpe(ispin, 1)%matrix => matrix_px1_asymm(ispin)%matrix
1245 END DO
1246 IF (x_data(1, 1)%do_hfx_ri) THEN
1247 eh1 = 0.0_dp
1248 CALL hfx_ri_update_ks(qs_env, x_data(1, 1)%ri_data, mhe, eh1, rho_ao=mpe, &
1249 geometry_did_change=s_mstruct_changed, nspins=nspins, &
1250 hf_fraction=x_data(1, 1)%general_parameter%fraction)
1251 ELSE
1252 DO ispin = 1, mspin
1253 eh1 = 0.0
1254 CALL integrate_four_center(qs_env, x_data, mhe, eh1, mpe, hfx_section, &
1255 para_env, s_mstruct_changed, 1, distribute_fock_matrix, &
1256 ispin=ispin, nspins=SIZE(mpe, 1))
1257 END DO
1258 END IF
1259 ! forces
1260 use_virial = .false.
1261 NULLIFY (mdum)
1262 fval = 2.0_dp*real(nspins, kind=dp)*0.5_dp !extra 0.5 factor because of symmetry/antisymemtry
1263 ! For SF TDDFT integrate_four_center and derivatives_four_center routines introduce a factor of 1/2
1264 IF (do_sf) fval = fval*2.0_dp
1265 IF (debug_forces) fodeb(1:3) = force(1)%fock_4c(1:3, 1)
1266 DO ispin = 1, nsev
1267 mpe(ispin, 1)%matrix => matrix_px1(ispin)%matrix
1268 END DO
1269 IF (x_data(1, 1)%do_hfx_ri) THEN
1270 CALL hfx_ri_update_forces(qs_env, x_data(1, 1)%ri_data, nspins, &
1271 x_data(1, 1)%general_parameter%fraction, &
1272 rho_ao=mpe, rho_ao_resp=mdum, &
1273 use_virial=use_virial, rescale_factor=fval)
1274 ELSE
1275 CALL derivatives_four_center(qs_env, mpe, mdum, hfx_section, para_env, 1, use_virial, &
1276 adiabatic_rescale_factor=fval, nspins=SIZE(mpe, 1))
1277 END IF
1278 DO ispin = 1, nsev
1279 mpe(ispin, 1)%matrix => matrix_px1_asymm(ispin)%matrix
1280 END DO
1281 IF (x_data(1, 1)%do_hfx_ri) THEN
1282 CALL hfx_ri_update_forces(qs_env, x_data(1, 1)%ri_data, nspins, &
1283 x_data(1, 1)%general_parameter%fraction, &
1284 rho_ao=mpe, rho_ao_resp=mdum, &
1285 use_virial=use_virial, rescale_factor=fval)
1286 ELSE
1287 CALL derivatives_four_center(qs_env, mpe, mdum, hfx_section, para_env, 1, use_virial, &
1288 adiabatic_rescale_factor=fval, nspins=SIZE(mpe, 1))
1289 END IF
1290 IF (debug_forces) THEN
1291 fodeb(1:3) = force(1)%fock_4c(1:3, 1) - fodeb(1:3)
1292 CALL para_env%sum(fodeb)
1293 IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Dx*dhfx*Dx ", fodeb
1294 END IF
1295 !
1296 DEALLOCATE (mpe, mhe)
1297 END IF
1298 fval = 2.0_dp*real(nspins, kind=dp)*0.5_dp !extra 0.5 because of symm/antisymm
1299 ! For SF TDDFT integrate_four_center and derivatives_four_center routines introduce a factor of 1/2
1300 IF (do_sf) fval = fval*2.0_dp
1301 DO ispin = 1, nsev
1302 CALL dbcsr_scale(matrix_hfx(ispin)%matrix, fval)
1303 CALL dbcsr_scale(matrix_hfx_asymm(ispin)%matrix, fval)
1304 END DO
1305 END IF
1306
1307 IF (gapw .OR. gapw_xc) THEN
1308 CALL local_rho_set_release(local_rho_set)
1309 CALL local_rho_set_release(local_rho_set_f)
1310 CALL local_rho_set_release(local_rho_set_g)
1311 IF (gapw) THEN
1312 CALL hartree_local_release(hartree_local)
1313 END IF
1314 END IF
1315 IF (do_admm) THEN
1316 IF (admm_env%do_gapw) THEN
1317 IF (tddfpt_control%admm_xc_correction) THEN
1318 IF (qs_env%admm_env%aux_exch_func /= do_admm_aux_exch_func_none) THEN
1319 CALL local_rho_set_release(local_rho_set_admm)
1320 CALL local_rho_set_release(local_rho_set_f_admm)
1321 CALL local_rho_set_release(local_rho_set_g_admm)
1322 END IF
1323 END IF
1324 END IF
1325 END IF
1326
1327 ! HFX short range
1328 IF (do_hfxsr) THEN
1329 cpabort("HFXSR not implemented")
1330 END IF
1331 ! HFX long range
1332 IF (do_hfxlr) THEN
1333 cpabort("HFXLR not implemented")
1334 END IF
1335
1336 CALL get_qs_env(qs_env, sab_orb=sab_orb)
1337 NULLIFY (matrix_wx1)
1338 CALL dbcsr_allocate_matrix_set(matrix_wx1, nspins)
1339 cpmos => ex_env%cpmos
1340 focc = 2.0_dp
1341 IF (nspins == 2) focc = 1.0_dp
1342
1343 ! Initialize mos and dimensions of occupied space
1344 ! In the following comments mos is referred to as Ca and mos2 as Cb
1345 spin = 1
1346 mos => gs_mos(1)%mos_occ
1347 mosa => gs_mos(1)%mos_active
1348 norb(1) = gs_mos(1)%nmo_occ
1349 nactive(1) = gs_mos(1)%nmo_active
1350 IF (nspins == 2) THEN
1351 mos2 => gs_mos(2)%mos_occ
1352 mosa2 => gs_mos(2)%mos_active
1353 norb(2) = gs_mos(2)%nmo_occ
1354 nactive(2) = gs_mos(2)%nmo_active
1355 END IF
1356 ! Build response vector, Eq. 49, and the third term of \Lamda_munu, Eq. 51
1357 DO ispin = 1, nspins
1358
1359 IF (nactive(ispin) == norb(ispin)) THEN
1360 do_res = .false.
1361 DO ia = 1, nactive(ispin)
1362 cpassert(ia == gs_mos(ispin)%index_active(ia))
1363 END DO
1364 ELSE
1365 do_res = .true.
1366 END IF
1367
1368 ! Initialize mos and dimensions of occupied space
1369 IF (.NOT. do_sf) THEN
1370 spin = ispin
1371 mos => gs_mos(ispin)%mos_occ
1372 mos2 => gs_mos(ispin)%mos_occ
1373 mosa => gs_mos(ispin)%mos_active
1374 mosa2 => gs_mos(ispin)%mos_active
1375 END IF
1376
1377 ! Create working fields for the response vector
1378 CALL cp_fm_create(cpscr, gs_mos(ispin)%mos_active%matrix_struct, "cpscr", set_zero=.true.)
1379 !
1380 CALL cp_fm_get_info(gs_mos(ispin)%mos_occ, matrix_struct=fm_struct, nrow_global=nao)
1381 !
1382 CALL cp_fm_create(avamat, fm_struct, nrow=nactive(spin), ncol=nactive(spin))
1383 CALL cp_fm_create(avcmat, fm_struct, nrow=nactive(spin), ncol=norb(spin))
1384 CALL cp_fm_create(cvcmat, fm_struct, nrow=norb(spin), ncol=norb(spin))
1385 !
1386 CALL cp_fm_create(vcvec, gs_mos(ispin)%mos_occ%matrix_struct, "vcvec")
1387 CALL cp_fm_create(vavec, gs_mos(ispin)%mos_active%matrix_struct, "vavec")
1388
1389 ! Allocate and initialize the Lambda matrix
1390 ALLOCATE (matrix_wx1(ispin)%matrix)
1391 CALL dbcsr_create(matrix=matrix_wx1(ispin)%matrix, template=matrix_s(1)%matrix)
1392 CALL cp_dbcsr_alloc_block_from_nbl(matrix_wx1(ispin)%matrix, sab_orb)
1393 CALL dbcsr_set(matrix_wx1(ispin)%matrix, 0.0_dp)
1394
1395 ! Add Hartree contributions to the perturbation vector
1396 IF (.NOT. (is_rks_triplets .OR. do_sf)) THEN
1397 CALL cp_dbcsr_sm_fm_multiply(matrix_hx(ispin)%matrix, evect(ispin), &
1398 cpscr, nactive(ispin), alpha=focc, beta=1.0_dp)
1399 CALL cp_dbcsr_sm_fm_multiply(matrix_hx(ispin)%matrix, mos, vcvec, norb(ispin), &
1400 alpha=1.0_dp, beta=0.0_dp)
1401 CALL parallel_gemm("T", "N", nactive(ispin), norb(ispin), nao, 1.0_dp, &
1402 mosa, vcvec, 0.0_dp, avcmat)
1403 CALL parallel_gemm("N", "N", nao, norb(ispin), nactive(ispin), 1.0_dp, &
1404 evect(ispin), avcmat, 0.0_dp, vcvec)
1405 CALL cp_dbcsr_sm_fm_multiply(matrix_s(1)%matrix, vcvec, cpmos(ispin), norb(ispin), alpha=-focc, beta=1.0_dp)
1406 !
1407 CALL cp_dbcsr_plus_fm_fm_t(matrix_wx1(ispin)%matrix, matrix_v=mos, matrix_g=vcvec, &
1408 ncol=norb(ispin), alpha=2.0_dp, symmetry_mode=1)
1409 END IF
1410 ! Add exchange-correlation kernel and exchange-correlation kernel derivative contributions to the response vector
1411 IF ((myfun /= xc_none) .AND. (tddfpt_control%spinflip /= tddfpt_sf_col)) THEN
1412
1413 ! XC Kernel contributions
1414 ! For spin-flip excitations this is the only contribution to the alpha response vector
1415 IF (.NOT. (do_sf .AND. (ispin == 2))) THEN
1416 ! F*X
1417 CALL cp_dbcsr_sm_fm_multiply(matrix_fx(spin)%matrix, evect(spin), &
1418 cpscr, nactive(ispin), alpha=focc, beta=1.0_dp)
1419 END IF
1420 ! For spin-flip excitations this is the only contribution to the beta response vector
1421 IF (.NOT. (do_sf .AND. (ispin == 1))) THEN
1422 ! F*Cb
1423 CALL cp_dbcsr_sm_fm_multiply(matrix_fx(spin)%matrix, mos2, vcvec, &
1424 norb(ispin), alpha=1.0_dp, beta=0.0_dp)
1425 ! Ca^T*F*Cb
1426 CALL parallel_gemm("T", "N", nactive(spin), norb(ispin), nao, 1.0_dp, &
1427 mosa, vcvec, 0.0_dp, avcmat)
1428 ! X*Ca^T*F*Cb
1429 CALL parallel_gemm("N", "N", nao, norb(ispin), nactive(spin), 1.0_dp, &
1430 evect(spin), avcmat, 0.0_dp, vcvec)
1431 ! -S*X*Ca^T*F*Cb
1432 CALL cp_dbcsr_sm_fm_multiply(matrix_s(1)%matrix, vcvec, cpmos(ispin), &
1433 norb(ispin), alpha=-focc, beta=1.0_dp)
1434 ! Add contributions to the \Lambda_munu for the perturbed overlap matrix term, third term of Eq. 51
1435 ! 2X*Ca^T*F*Cb*Cb^T
1436 CALL cp_dbcsr_plus_fm_fm_t(matrix_wx1(ispin)%matrix, matrix_v=vcvec, matrix_g=gs_mos(ispin)%mos_occ, &
1437 ncol=norb(ispin), alpha=2.0_dp, symmetry_mode=1)
1438 END IF
1439 !
1440
1441 ! XC g (third functional derivative) contributions
1442 ! g*Ca*focc
1443 CALL cp_dbcsr_sm_fm_multiply(matrix_gx(ispin)%matrix, gs_mos(ispin)%mos_occ, &
1444 cpmos(ispin), norb(ispin), alpha=focc, beta=1.0_dp)
1445 ! Add contributions to the \Lambda_munu for the perturbed overlap matrix term, third term of Eq. 51
1446 ! g*Ca
1447 CALL cp_dbcsr_sm_fm_multiply(matrix_gx(ispin)%matrix, gs_mos(ispin)%mos_occ, vcvec, norb(ispin), &
1448 alpha=1.0_dp, beta=0.0_dp)
1449 ! Ca^T*g*Ca
1450 CALL parallel_gemm("T", "N", norb(ispin), norb(ispin), nao, 1.0_dp, gs_mos(ispin)%mos_occ, vcvec, 0.0_dp, cvcmat)
1451 ! Ca*Ca^T*g*Ca
1452 CALL parallel_gemm("N", "N", nao, norb(ispin), norb(ispin), 1.0_dp, gs_mos(ispin)%mos_occ, cvcmat, 0.0_dp, vcvec)
1453 ! Ca*Ca^T*g*Ca*Ca^T
1454 CALL cp_dbcsr_plus_fm_fm_t(matrix_wx1(ispin)%matrix, matrix_v=vcvec, matrix_g=gs_mos(ispin)%mos_occ, &
1455 ncol=norb(ispin), alpha=1.0_dp, symmetry_mode=1)
1456 !
1457 END IF
1458 ! Add Fock contributions to the response vector
1459 IF (do_hfx) THEN
1460 ! For spin-flip excitations this is the only contribution to the alpha response vector
1461 IF (.NOT. (do_sf .AND. (ispin == 2))) THEN
1462 ! F^sym*X
1463 CALL cp_dbcsr_sm_fm_multiply(matrix_hfx(spin)%matrix, evect(spin), &
1464 cpscr, nactive(spin), alpha=focc, beta=1.0_dp)
1465 ! F^asym*X
1466 CALL cp_dbcsr_sm_fm_multiply(matrix_hfx_asymm(spin)%matrix, evect(spin), &
1467 cpscr, nactive(spin), alpha=focc, beta=1.0_dp)
1468 END IF
1469
1470 ! For spin-flip excitations this is the only contribution to the beta response vector
1471 IF (.NOT. (do_sf .AND. (ispin == 1))) THEN
1472 ! F^sym*Cb
1473 CALL cp_dbcsr_sm_fm_multiply(matrix_hfx(spin)%matrix, mos2, vcvec, norb(ispin), &
1474 alpha=1.0_dp, beta=0.0_dp)
1475 ! -F^asym*Cb
1476 CALL cp_dbcsr_sm_fm_multiply(matrix_hfx_asymm(spin)%matrix, mos2, vcvec, norb(ispin), &
1477 alpha=1.0_dp, beta=1.0_dp)
1478 ! Ca^T*F*Cb
1479 CALL parallel_gemm("T", "N", nactive(spin), norb(ispin), nao, 1.0_dp, &
1480 mosa, vcvec, 0.0_dp, avcmat)
1481 ! X*Ca^T*F*Cb
1482 CALL parallel_gemm("N", "N", nao, norb(ispin), nactive(spin), 1.0_dp, &
1483 evect(spin), avcmat, 0.0_dp, vcvec)
1484 ! -S*X*Ca^T*F*Cb
1485 CALL cp_dbcsr_sm_fm_multiply(matrix_s(1)%matrix, vcvec, cpmos(ispin), &
1486 norb(ispin), alpha=-focc, beta=1.0_dp)
1487 ! Add contributions to the \Lambda_munu for the perturbed overlap matrix term, third term of Eq. 51
1488 ! 2X*Ca^T*F*Cb*Cb^T
1489 CALL cp_dbcsr_plus_fm_fm_t(matrix_wx1(ispin)%matrix, matrix_v=vcvec, matrix_g=mos2, &
1490 ncol=norb(ispin), alpha=2.0_dp, symmetry_mode=1)
1491 END IF
1492 END IF
1493 !
1494 IF (do_res) THEN
1495 DO ia = 1, nactive(ispin)
1496 ib = gs_mos(ispin)%index_active(ia)
1497 CALL cp_fm_add_columns(cpscr, cpmos(ispin), 1, 1.0_dp, ia, ib)
1498 END DO
1499 ELSE
1500 CALL cp_fm_geadd(1.0_dp, "N", cpscr, 1.0_dp, cpmos(ispin))
1501 END IF
1502 !
1503 CALL cp_fm_release(cpscr)
1504 CALL cp_fm_release(avamat)
1505 CALL cp_fm_release(avcmat)
1506 CALL cp_fm_release(cvcmat)
1507 CALL cp_fm_release(vcvec)
1508 CALL cp_fm_release(vavec)
1509 END DO
1510
1511 IF (.NOT. (is_rks_triplets .OR. do_sf)) THEN
1512 CALL dbcsr_deallocate_matrix_set(matrix_hx)
1513 END IF
1514 IF (ASSOCIATED(ex_env%matrix_wx1)) CALL dbcsr_deallocate_matrix_set(ex_env%matrix_wx1)
1515 ex_env%matrix_wx1 => matrix_wx1
1516 IF (.NOT. ((myfun == xc_none) .OR. (tddfpt_control%spinflip == tddfpt_sf_col))) THEN
1517 CALL dbcsr_deallocate_matrix_set(matrix_fx)
1518 CALL dbcsr_deallocate_matrix_set(matrix_gx)
1519 END IF
1520 IF (do_hfx) THEN
1521 CALL dbcsr_deallocate_matrix_set(matrix_hfx)
1522 CALL dbcsr_deallocate_matrix_set(matrix_hfx_asymm)
1523 END IF
1524
1525 CALL timestop(handle)
1526
1527 END SUBROUTINE fhxc_force
1528
1529! **************************************************************************************************
1530!> \brief Simplified Tamm Dancoff approach (sTDA). Kernel contribution to forces
1531!> \param qs_env ...
1532!> \param ex_env ...
1533!> \param gs_mos ...
1534!> \param stda_env ...
1535!> \param sub_env ...
1536!> \param work ...
1537!> \param debug_forces ...
1538! **************************************************************************************************
1539 SUBROUTINE stda_force(qs_env, ex_env, gs_mos, stda_env, sub_env, work, debug_forces)
1540
1541 TYPE(qs_environment_type), POINTER :: qs_env
1542 TYPE(excited_energy_type), POINTER :: ex_env
1543 TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
1544 POINTER :: gs_mos
1545 TYPE(stda_env_type), POINTER :: stda_env
1546 TYPE(tddfpt_subgroup_env_type) :: sub_env
1547 TYPE(tddfpt_work_matrices) :: work
1548 LOGICAL, INTENT(IN) :: debug_forces
1549
1550 CHARACTER(len=*), PARAMETER :: routinen = 'stda_force'
1551
1552 INTEGER :: atom_i, atom_j, ewald_type, handle, i, &
1553 ia, iatom, idimk, ikind, iounit, is, &
1554 ispin, jatom, jkind, jspin, nao, &
1555 natom, norb, nsgf, nspins
1556 INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind, first_sgf, kind_of, &
1557 last_sgf
1558 INTEGER, DIMENSION(2) :: nactive, nlim
1559 LOGICAL :: calculate_forces, do_coulomb, do_ewald, &
1560 found, is_rks_triplets, use_virial
1561 REAL(kind=dp) :: alpha, bp, dgabr, dr, eta, fdim, gabr, &
1562 hfx, rbeta, spinfac, xfac
1563 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: tcharge, tv
1564 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: gtcharge
1565 REAL(kind=dp), DIMENSION(3) :: fij, fodeb, rij
1566 REAL(kind=dp), DIMENSION(:, :), POINTER :: gab, pblock
1567 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1568 TYPE(cell_type), POINTER :: cell
1569 TYPE(cp_fm_struct_type), POINTER :: fmstruct, fmstruct_mat, fmstructjspin
1570 TYPE(cp_fm_type) :: cvcmat, cvec, cvecjspin, t0matrix, &
1571 t1matrix, vcvec, xvec
1572 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: xtransformed
1573 TYPE(cp_fm_type), DIMENSION(:), POINTER :: cpmos, x
1574 TYPE(cp_fm_type), POINTER :: ct, ctjspin, ucmatrix, uxmatrix
1575 TYPE(cp_logger_type), POINTER :: logger
1576 TYPE(dbcsr_iterator_type) :: iter
1577 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: gamma_matrix, matrix_plo, matrix_s, &
1578 matrix_wx1, scrm
1579 TYPE(dbcsr_type) :: pdens, ptrans
1580 TYPE(dbcsr_type), POINTER :: tempmat
1581 TYPE(dft_control_type), POINTER :: dft_control
1582 TYPE(ewald_environment_type), POINTER :: ewald_env
1583 TYPE(ewald_pw_type), POINTER :: ewald_pw
1584 TYPE(mp_para_env_type), POINTER :: para_env
1585 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
1586 POINTER :: n_list, sab_orb
1587 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1588 TYPE(qs_force_type), DIMENSION(:), POINTER :: force
1589 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1590 TYPE(qs_ks_env_type), POINTER :: ks_env
1591 TYPE(stda_control_type), POINTER :: stda_control
1592 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
1593 TYPE(virial_type), POINTER :: virial
1594
1595 CALL timeset(routinen, handle)
1596
1597 cpassert(ASSOCIATED(ex_env))
1598 cpassert(ASSOCIATED(gs_mos))
1599
1600 logger => cp_get_default_logger()
1601 IF (logger%para_env%is_source()) THEN
1602 iounit = cp_logger_get_default_unit_nr(logger, local=.true.)
1603 ELSE
1604 iounit = -1
1605 END IF
1606
1607 CALL get_qs_env(qs_env, dft_control=dft_control)
1608 tddfpt_control => dft_control%tddfpt2_control
1609 stda_control => tddfpt_control%stda_control
1610 nspins = dft_control%nspins
1611 is_rks_triplets = tddfpt_control%rks_triplets .AND. (nspins == 1)
1612
1613 x => ex_env%evect
1614
1615 nactive(:) = stda_env%nactive(:)
1616 xfac = 2.0_dp
1617 spinfac = 2.0_dp
1618 IF (nspins == 2) spinfac = 1.0_dp
1619 NULLIFY (matrix_wx1)
1620 CALL dbcsr_allocate_matrix_set(matrix_wx1, nspins)
1621 NULLIFY (matrix_plo)
1622 CALL dbcsr_allocate_matrix_set(matrix_plo, nspins)
1623
1624 IF (nspins == 1 .AND. is_rks_triplets) THEN
1625 do_coulomb = .false.
1626 ELSE
1627 do_coulomb = .true.
1628 END IF
1629 do_ewald = stda_control%do_ewald
1630
1631 CALL get_qs_env(qs_env, para_env=para_env, force=force)
1632
1633 CALL get_qs_env(qs_env, natom=natom, cell=cell, &
1634 particle_set=particle_set, qs_kind_set=qs_kind_set)
1635 ALLOCATE (first_sgf(natom))
1636 ALLOCATE (last_sgf(natom))
1637 CALL get_particle_set(particle_set, qs_kind_set, first_sgf=first_sgf, last_sgf=last_sgf)
1638
1639 CALL get_qs_env(qs_env, ks_env=ks_env, matrix_s=matrix_s, sab_orb=sab_orb, atomic_kind_set=atomic_kind_set)
1640 CALL get_atomic_kind_set(atomic_kind_set=atomic_kind_set, kind_of=kind_of, atom_of_kind=atom_of_kind)
1641
1642 ! calculate Loewdin transformed Davidson trial vector tilde(X)=S^1/2*X
1643 ! and tilde(tilde(X))=S^1/2_A*tilde(X)_A
1644 ALLOCATE (xtransformed(nspins))
1645 DO ispin = 1, nspins
1646 NULLIFY (fmstruct)
1647 ct => work%ctransformed(ispin)
1648 CALL cp_fm_get_info(ct, matrix_struct=fmstruct)
1649 CALL cp_fm_create(matrix=xtransformed(ispin), matrix_struct=fmstruct, name="XTRANSFORMED")
1650 END DO
1651 CALL get_lowdin_x(work%shalf, x, xtransformed)
1652
1653 ALLOCATE (tcharge(natom), gtcharge(natom, 4))
1654
1655 cpmos => ex_env%cpmos
1656
1657 DO ispin = 1, nspins
1658 ct => work%ctransformed(ispin)
1659 CALL cp_fm_get_info(ct, matrix_struct=fmstruct, nrow_global=nsgf)
1660 ALLOCATE (tv(nsgf))
1661 CALL cp_fm_create(cvec, fmstruct)
1662 CALL cp_fm_create(xvec, fmstruct)
1663 !
1664 ALLOCATE (matrix_wx1(ispin)%matrix)
1665 CALL dbcsr_create(matrix=matrix_wx1(ispin)%matrix, template=matrix_s(1)%matrix)
1666 CALL cp_dbcsr_alloc_block_from_nbl(matrix_wx1(ispin)%matrix, sab_orb)
1667 CALL dbcsr_set(matrix_wx1(ispin)%matrix, 0.0_dp)
1668 ALLOCATE (matrix_plo(ispin)%matrix)
1669 CALL dbcsr_create(matrix=matrix_plo(ispin)%matrix, template=matrix_s(1)%matrix)
1670 CALL cp_dbcsr_alloc_block_from_nbl(matrix_plo(ispin)%matrix, sab_orb)
1671 CALL dbcsr_set(matrix_plo(ispin)%matrix, 0.0_dp)
1672 !
1673 ! *** Coulomb contribution
1674 !
1675 IF (do_coulomb) THEN
1676 !
1677 IF (debug_forces) fodeb(1:3) = force(1)%rho_elec(1:3, 1)
1678 !
1679 tcharge(:) = 0.0_dp
1680 DO jspin = 1, nspins
1681 ctjspin => work%ctransformed(jspin)
1682 CALL cp_fm_get_info(ctjspin, matrix_struct=fmstructjspin)
1683 CALL cp_fm_get_info(ctjspin, matrix_struct=fmstructjspin, nrow_global=nsgf)
1684 CALL cp_fm_create(cvecjspin, fmstructjspin)
1685 ! CV(mu,j) = CT(mu,j)*XT(mu,j)
1686 CALL cp_fm_schur_product(ctjspin, xtransformed(jspin), cvecjspin)
1687 ! TV(mu) = SUM_j CV(mu,j)
1688 CALL cp_fm_vectorssum(cvecjspin, tv, "R")
1689 ! contract charges
1690 ! TC(a) = SUM_(mu of a) TV(mu)
1691 DO ia = 1, natom
1692 DO is = first_sgf(ia), last_sgf(ia)
1693 tcharge(ia) = tcharge(ia) + tv(is)
1694 END DO
1695 END DO
1696 CALL cp_fm_release(cvecjspin)
1697 END DO !jspin
1698 ! Apply tcharge*gab -> gtcharge
1699 ! gT(b) = SUM_a g(a,b)*TC(a)
1700 ! gab = work%gamma_exchange(1)%matrix
1701 gtcharge = 0.0_dp
1702 ! short range contribution
1703 NULLIFY (gamma_matrix)
1704 CALL setup_gamma(qs_env, stda_env, sub_env, gamma_matrix, ndim=4)
1705 tempmat => gamma_matrix(1)%matrix
1706 CALL dbcsr_iterator_start(iter, tempmat)
1707 DO WHILE (dbcsr_iterator_blocks_left(iter))
1708 CALL dbcsr_iterator_next_block(iter, iatom, jatom, gab)
1709 gtcharge(iatom, 1) = gtcharge(iatom, 1) + gab(1, 1)*tcharge(jatom)
1710 IF (iatom /= jatom) THEN
1711 gtcharge(jatom, 1) = gtcharge(jatom, 1) + gab(1, 1)*tcharge(iatom)
1712 END IF
1713 DO idimk = 2, 4
1714 fdim = -1.0_dp
1715 CALL dbcsr_get_block_p(matrix=gamma_matrix(idimk)%matrix, &
1716 row=iatom, col=jatom, block=gab, found=found)
1717 IF (found) THEN
1718 gtcharge(iatom, idimk) = gtcharge(iatom, idimk) + gab(1, 1)*tcharge(jatom)
1719 IF (iatom /= jatom) THEN
1720 gtcharge(jatom, idimk) = gtcharge(jatom, idimk) + fdim*gab(1, 1)*tcharge(iatom)
1721 END IF
1722 END IF
1723 END DO
1724 END DO
1725 CALL dbcsr_iterator_stop(iter)
1726 CALL dbcsr_deallocate_matrix_set(gamma_matrix)
1727 ! Ewald long range contribution
1728 IF (do_ewald) THEN
1729 ewald_env => work%ewald_env
1730 ewald_pw => work%ewald_pw
1731 CALL ewald_env_get(ewald_env, alpha=alpha, ewald_type=ewald_type)
1732 CALL get_qs_env(qs_env=qs_env, sab_orb=n_list, virial=virial)
1733 use_virial = .false.
1734 calculate_forces = .false.
1735 CALL tb_ewald_overlap(gtcharge, tcharge, alpha, n_list, virial, use_virial)
1736 CALL tb_spme_evaluate(ewald_env, ewald_pw, particle_set, cell, &
1737 gtcharge, tcharge, calculate_forces, virial, use_virial)
1738 ! add self charge interaction contribution
1739 IF (para_env%is_source()) THEN
1740 gtcharge(:, 1) = gtcharge(:, 1) - 2._dp*alpha*oorootpi*tcharge(:)
1741 END IF
1742 ELSE
1743 nlim = get_limit(natom, para_env%num_pe, para_env%mepos)
1744 DO iatom = nlim(1), nlim(2)
1745 DO jatom = 1, iatom - 1
1746 rij = particle_set(iatom)%r - particle_set(jatom)%r
1747 rij = pbc(rij, cell)
1748 dr = sqrt(sum(rij(:)**2))
1749 IF (dr > 1.e-6_dp) THEN
1750 gtcharge(iatom, 1) = gtcharge(iatom, 1) + tcharge(jatom)/dr
1751 gtcharge(jatom, 1) = gtcharge(jatom, 1) + tcharge(iatom)/dr
1752 DO idimk = 2, 4
1753 gtcharge(iatom, idimk) = gtcharge(iatom, idimk) + rij(idimk - 1)*tcharge(jatom)/dr**3
1754 gtcharge(jatom, idimk) = gtcharge(jatom, idimk) - rij(idimk - 1)*tcharge(iatom)/dr**3
1755 END DO
1756 END IF
1757 END DO
1758 END DO
1759 END IF
1760 CALL para_env%sum(gtcharge(:, 1))
1761 ! expand charges
1762 ! TV(mu) = TC(a of mu)
1763 tv(1:nsgf) = 0.0_dp
1764 DO ia = 1, natom
1765 DO is = first_sgf(ia), last_sgf(ia)
1766 tv(is) = gtcharge(ia, 1)
1767 END DO
1768 END DO
1769 !
1770 DO iatom = 1, natom
1771 ikind = kind_of(iatom)
1772 atom_i = atom_of_kind(iatom)
1773 DO i = 1, 3
1774 fij(i) = spinfac*spinfac*gtcharge(iatom, i + 1)*tcharge(iatom)
1775 END DO
1776 force(ikind)%rho_elec(1, atom_i) = force(ikind)%rho_elec(1, atom_i) - fij(1)
1777 force(ikind)%rho_elec(2, atom_i) = force(ikind)%rho_elec(2, atom_i) - fij(2)
1778 force(ikind)%rho_elec(3, atom_i) = force(ikind)%rho_elec(3, atom_i) - fij(3)
1779 END DO
1780 !
1781 IF (debug_forces) THEN
1782 fodeb(1:3) = force(1)%rho_elec(1:3, 1) - fodeb(1:3)
1783 CALL para_env%sum(fodeb)
1784 IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Coul[X] ", fodeb
1785 END IF
1786 norb = nactive(ispin)
1787 ! forces from Lowdin charge derivative
1788 CALL cp_fm_get_info(work%S_C0_C0T(ispin), matrix_struct=fmstruct)
1789 CALL cp_fm_create(t0matrix, matrix_struct=fmstruct, name="T0 SCRATCH")
1790 CALL cp_fm_create(t1matrix, matrix_struct=fmstruct, name="T1 SCRATCH")
1791 ALLOCATE (ucmatrix)
1792 CALL fm_pool_create_fm(work%fm_pool_ao_mo_active(ispin)%pool, ucmatrix)
1793 ALLOCATE (uxmatrix)
1794 CALL fm_pool_create_fm(work%fm_pool_ao_mo_active(ispin)%pool, uxmatrix)
1795 ct => work%ctransformed(ispin)
1796 CALL cp_fm_to_fm(ct, cvec)
1797 CALL cp_fm_row_scale(cvec, tv)
1798 CALL parallel_gemm('T', 'N', nsgf, norb, nsgf, 1.0_dp, work%S_eigenvectors, &
1799 cvec, 0.0_dp, ucmatrix)
1800 CALL parallel_gemm('T', 'N', nsgf, norb, nsgf, 1.0_dp, work%S_eigenvectors, &
1801 x(ispin), 0.0_dp, uxmatrix)
1802 CALL parallel_gemm('N', 'T', nsgf, nsgf, norb, 1.0_dp, uxmatrix, ucmatrix, 0.0_dp, t0matrix)
1803 CALL cp_fm_to_fm(xtransformed(ispin), cvec)
1804 CALL cp_fm_row_scale(cvec, tv)
1805 CALL parallel_gemm('T', 'N', nsgf, norb, nsgf, 1.0_dp, work%S_eigenvectors, &
1806 cvec, 0.0_dp, uxmatrix)
1807 CALL parallel_gemm('T', 'N', nsgf, norb, nsgf, 1.0_dp, work%S_eigenvectors, &
1808 gs_mos(ispin)%mos_occ, 0.0_dp, ucmatrix)
1809 CALL parallel_gemm('N', 'T', nsgf, nsgf, norb, 1.0_dp, ucmatrix, uxmatrix, 1.0_dp, t0matrix)
1810 CALL cp_fm_schur_product(work%slambda, t0matrix, t1matrix)
1811 !
1812 CALL parallel_gemm('N', 'N', nsgf, nsgf, nsgf, spinfac, work%S_eigenvectors, t1matrix, &
1813 0.0_dp, t0matrix)
1814 CALL cp_dbcsr_plus_fm_fm_t(matrix_plo(ispin)%matrix, matrix_v=t0matrix, &
1815 matrix_g=work%S_eigenvectors, ncol=nsgf, alpha=2.0_dp, symmetry_mode=1)
1816 CALL fm_pool_give_back_fm(work%fm_pool_ao_mo_active(ispin)%pool, ucmatrix)
1817 DEALLOCATE (ucmatrix)
1818 CALL fm_pool_give_back_fm(work%fm_pool_ao_mo_active(ispin)%pool, uxmatrix)
1819 DEALLOCATE (uxmatrix)
1820 CALL cp_fm_release(t0matrix)
1821 CALL cp_fm_release(t1matrix)
1822 !
1823 ! CV(mu,i) = TV(mu)*XT(mu,i)
1824 CALL cp_fm_to_fm(xtransformed(ispin), cvec)
1825 CALL cp_fm_row_scale(cvec, tv)
1826 CALL cp_dbcsr_sm_fm_multiply(work%shalf, cvec, cpmos(ispin), norb, 2.0_dp*spinfac, 1.0_dp)
1827 ! CV(mu,i) = TV(mu)*CT(mu,i)
1828 ct => work%ctransformed(ispin)
1829 CALL cp_fm_to_fm(ct, cvec)
1830 CALL cp_fm_row_scale(cvec, tv)
1831 ! Shalf(nu,mu)*CV(mu,i)
1832 CALL cp_fm_get_info(cvec, matrix_struct=fmstruct, nrow_global=nao)
1833 CALL cp_fm_create(vcvec, fmstruct)
1834 CALL cp_dbcsr_sm_fm_multiply(work%shalf, cvec, vcvec, norb, 1.0_dp, 0.0_dp)
1835 CALL cp_fm_struct_create(fmstruct_mat, context=fmstruct%context, nrow_global=norb, &
1836 ncol_global=norb, para_env=fmstruct%para_env)
1837 CALL cp_fm_create(cvcmat, fmstruct_mat)
1838 CALL cp_fm_struct_release(fmstruct_mat)
1839 CALL parallel_gemm("T", "N", norb, norb, nao, 1.0_dp, gs_mos(ispin)%mos_occ, vcvec, 0.0_dp, cvcmat)
1840 CALL parallel_gemm("N", "N", nao, norb, norb, 1.0_dp, x(ispin), cvcmat, 0.0_dp, vcvec)
1841 CALL cp_dbcsr_sm_fm_multiply(matrix_s(1)%matrix, vcvec, cpmos(ispin), &
1842 nactive(ispin), alpha=-2.0_dp*spinfac, beta=1.0_dp)
1843 ! wx1
1844 alpha = 2.0_dp
1845 CALL cp_dbcsr_plus_fm_fm_t(matrix_wx1(ispin)%matrix, matrix_v=gs_mos(ispin)%mos_occ, &
1846 matrix_g=vcvec, ncol=norb, alpha=2.0_dp*alpha, symmetry_mode=1)
1847 CALL cp_fm_release(vcvec)
1848 CALL cp_fm_release(cvcmat)
1849 END IF
1850 !
1851 ! *** Exchange contribution
1852 !
1853 IF (stda_env%do_exchange) THEN
1854 !
1855 IF (debug_forces) fodeb(1:3) = force(1)%rho_elec(1:3, 1)
1856 !
1857 norb = nactive(ispin)
1858 !
1859 tempmat => work%shalf
1860 CALL dbcsr_create(pdens, template=tempmat, matrix_type=dbcsr_type_no_symmetry)
1861 ! P(nu,mu) = SUM_j XT(nu,j)*CT(mu,j)
1862 ct => work%ctransformed(ispin)
1863 CALL dbcsr_set(pdens, 0.0_dp)
1864 CALL cp_dbcsr_plus_fm_fm_t(pdens, xtransformed(ispin), ct, nactive(ispin), &
1865 1.0_dp, keep_sparsity=.false.)
1866 CALL dbcsr_filter(pdens, stda_env%eps_td_filter)
1867 ! Apply PP*gab -> PP; gab = gamma_coulomb
1868 ! P(nu,mu) = P(nu,mu)*g(a of nu,b of mu)
1869 bp = stda_env%beta_param
1870 hfx = stda_env%hfx_fraction
1871 CALL dbcsr_iterator_start(iter, pdens)
1872 DO WHILE (dbcsr_iterator_blocks_left(iter))
1873 CALL dbcsr_iterator_next_block(iter, iatom, jatom, pblock)
1874 rij = particle_set(iatom)%r - particle_set(jatom)%r
1875 rij = pbc(rij, cell)
1876 dr = sqrt(sum(rij(:)**2))
1877 ikind = kind_of(iatom)
1878 jkind = kind_of(jatom)
1879 eta = (stda_env%kind_param_set(ikind)%kind_param%hardness_param + &
1880 stda_env%kind_param_set(jkind)%kind_param%hardness_param)/2.0_dp
1881 rbeta = dr**bp
1882 IF (hfx > 0.0_dp) THEN
1883 gabr = (1._dp/(rbeta + (hfx*eta)**(-bp)))**(1._dp/bp)
1884 ELSE
1885 IF (dr < 1.0e-6_dp) THEN
1886 gabr = 0.0_dp
1887 ELSE
1888 gabr = 1._dp/dr
1889 END IF
1890 END IF
1891 ! gabr = (1._dp/(rbeta + (hfx*eta)**(-bp)))**(1._dp/bp)
1892 ! forces
1893 IF (dr > 1.0e-6_dp) THEN
1894 IF (hfx > 0.0_dp) THEN
1895 dgabr = -(1._dp/bp)*(1._dp/(rbeta + (hfx*eta)**(-bp)))**(1._dp/bp + 1._dp)
1896 dgabr = bp*rbeta/dr**2*dgabr
1897 dgabr = sum(pblock**2)*dgabr
1898 ELSE
1899 dgabr = -1.0_dp/dr**3
1900 dgabr = sum(pblock**2)*dgabr
1901 END IF
1902 atom_i = atom_of_kind(iatom)
1903 atom_j = atom_of_kind(jatom)
1904 DO i = 1, 3
1905 fij(i) = dgabr*rij(i)
1906 END DO
1907 force(ikind)%rho_elec(1, atom_i) = force(ikind)%rho_elec(1, atom_i) - fij(1)
1908 force(ikind)%rho_elec(2, atom_i) = force(ikind)%rho_elec(2, atom_i) - fij(2)
1909 force(ikind)%rho_elec(3, atom_i) = force(ikind)%rho_elec(3, atom_i) - fij(3)
1910 force(jkind)%rho_elec(1, atom_j) = force(jkind)%rho_elec(1, atom_j) + fij(1)
1911 force(jkind)%rho_elec(2, atom_j) = force(jkind)%rho_elec(2, atom_j) + fij(2)
1912 force(jkind)%rho_elec(3, atom_j) = force(jkind)%rho_elec(3, atom_j) + fij(3)
1913 END IF
1914 !
1915 pblock = gabr*pblock
1916 END DO
1917 CALL dbcsr_iterator_stop(iter)
1918 !
1919 ! Transpose pdens matrix
1920 CALL dbcsr_create(ptrans, template=pdens)
1921 CALL dbcsr_transposed(ptrans, pdens)
1922 !
1923 ! forces from Lowdin charge derivative
1924 CALL cp_fm_get_info(work%S_C0_C0T(ispin), matrix_struct=fmstruct)
1925 CALL cp_fm_create(t0matrix, matrix_struct=fmstruct, name="T0 SCRATCH")
1926 CALL cp_fm_create(t1matrix, matrix_struct=fmstruct, name="T1 SCRATCH")
1927 ALLOCATE (ucmatrix)
1928 CALL fm_pool_create_fm(work%fm_pool_ao_mo_active(ispin)%pool, ucmatrix)
1929 ALLOCATE (uxmatrix)
1930 CALL fm_pool_create_fm(work%fm_pool_ao_mo_active(ispin)%pool, uxmatrix)
1931 ct => work%ctransformed(ispin)
1932 CALL cp_dbcsr_sm_fm_multiply(pdens, ct, cvec, norb, 1.0_dp, 0.0_dp)
1933 CALL parallel_gemm('T', 'N', nsgf, norb, nsgf, 1.0_dp, work%S_eigenvectors, &
1934 cvec, 0.0_dp, ucmatrix)
1935 CALL parallel_gemm('T', 'N', nsgf, norb, nsgf, 1.0_dp, work%S_eigenvectors, &
1936 x(ispin), 0.0_dp, uxmatrix)
1937 CALL parallel_gemm('N', 'T', nsgf, nsgf, norb, 1.0_dp, uxmatrix, ucmatrix, 0.0_dp, t0matrix)
1938 CALL cp_dbcsr_sm_fm_multiply(ptrans, xtransformed(ispin), cvec, norb, 1.0_dp, 0.0_dp)
1939 CALL parallel_gemm('T', 'N', nsgf, norb, nsgf, 1.0_dp, work%S_eigenvectors, &
1940 cvec, 0.0_dp, uxmatrix)
1941 CALL parallel_gemm('T', 'N', nsgf, norb, nsgf, 1.0_dp, work%S_eigenvectors, &
1942 gs_mos(ispin)%mos_occ, 0.0_dp, ucmatrix)
1943 CALL parallel_gemm('N', 'T', nsgf, nsgf, norb, 1.0_dp, ucmatrix, uxmatrix, 1.0_dp, t0matrix)
1944 CALL cp_fm_schur_product(work%slambda, t0matrix, t1matrix)
1945 CALL parallel_gemm('N', 'N', nsgf, nsgf, nsgf, -1.0_dp, work%S_eigenvectors, t1matrix, &
1946 0.0_dp, t0matrix)
1947 CALL cp_dbcsr_plus_fm_fm_t(matrix_plo(ispin)%matrix, matrix_v=t0matrix, &
1948 matrix_g=work%S_eigenvectors, ncol=nsgf, alpha=2.0_dp, symmetry_mode=1)
1949 CALL fm_pool_give_back_fm(work%fm_pool_ao_mo_active(ispin)%pool, ucmatrix)
1950 DEALLOCATE (ucmatrix)
1951 CALL fm_pool_give_back_fm(work%fm_pool_ao_mo_active(ispin)%pool, uxmatrix)
1952 DEALLOCATE (uxmatrix)
1953 CALL cp_fm_release(t0matrix)
1954 CALL cp_fm_release(t1matrix)
1955
1956 ! RHS contribution to response matrix
1957 ! CV(nu,i) = P(nu,mu)*XT(mu,i)
1958 CALL cp_dbcsr_sm_fm_multiply(ptrans, xtransformed(ispin), cvec, norb, 1.0_dp, 0.0_dp)
1959 CALL cp_dbcsr_sm_fm_multiply(work%shalf, cvec, cpmos(ispin), norb, &
1960 alpha=-xfac, beta=1.0_dp)
1961 !
1962 CALL cp_fm_get_info(cvec, matrix_struct=fmstruct, nrow_global=nao)
1963 CALL cp_fm_create(vcvec, fmstruct)
1964 ! CV(nu,i) = P(nu,mu)*CT(mu,i)
1965 CALL cp_dbcsr_sm_fm_multiply(ptrans, ct, cvec, norb, 1.0_dp, 0.0_dp)
1966 CALL cp_dbcsr_sm_fm_multiply(work%shalf, cvec, vcvec, norb, 1.0_dp, 0.0_dp)
1967 CALL cp_fm_struct_create(fmstruct_mat, context=fmstruct%context, nrow_global=norb, &
1968 ncol_global=norb, para_env=fmstruct%para_env)
1969 CALL cp_fm_create(cvcmat, fmstruct_mat)
1970 CALL cp_fm_struct_release(fmstruct_mat)
1971 CALL parallel_gemm("T", "N", norb, norb, nao, 1.0_dp, gs_mos(ispin)%mos_occ, vcvec, 0.0_dp, cvcmat)
1972 CALL parallel_gemm("N", "N", nao, norb, norb, 1.0_dp, x(ispin), cvcmat, 0.0_dp, vcvec)
1973 CALL cp_dbcsr_sm_fm_multiply(matrix_s(1)%matrix, vcvec, cpmos(ispin), &
1974 norb, alpha=xfac, beta=1.0_dp)
1975 ! wx1
1976 IF (nspins == 2) THEN
1977 alpha = -2.0_dp
1978 ELSE
1979 alpha = -1.0_dp
1980 END IF
1981 CALL cp_dbcsr_plus_fm_fm_t(matrix_wx1(ispin)%matrix, matrix_v=gs_mos(ispin)%mos_occ, &
1982 matrix_g=vcvec, &
1983 ncol=norb, alpha=2.0_dp*alpha, symmetry_mode=1)
1984 CALL cp_fm_release(vcvec)
1985 CALL cp_fm_release(cvcmat)
1986 !
1987 CALL dbcsr_release(pdens)
1988 CALL dbcsr_release(ptrans)
1989 !
1990 IF (debug_forces) THEN
1991 fodeb(1:3) = force(1)%rho_elec(1:3, 1) - fodeb(1:3)
1992 CALL para_env%sum(fodeb)
1993 IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Exch[X] ", fodeb
1994 END IF
1995 END IF
1996 !
1997 CALL cp_fm_release(cvec)
1998 CALL cp_fm_release(xvec)
1999 DEALLOCATE (tv)
2000 END DO
2001
2002 CALL cp_fm_release(xtransformed)
2003 DEALLOCATE (tcharge, gtcharge)
2004 DEALLOCATE (first_sgf, last_sgf)
2005
2006 ! Lowdin forces
2007 IF (nspins == 2) THEN
2008 CALL dbcsr_add(matrix_plo(1)%matrix, matrix_plo(2)%matrix, &
2009 alpha_scalar=1.0_dp, beta_scalar=1.0_dp)
2010 END IF
2011 CALL dbcsr_scale(matrix_plo(1)%matrix, -1.0_dp)
2012 NULLIFY (scrm)
2013 IF (debug_forces) fodeb(1:3) = force(1)%overlap(1:3, 1)
2014 CALL build_overlap_matrix(ks_env, matrix_s=scrm, &
2015 matrix_name="OVERLAP MATRIX", &
2016 basis_type_a="ORB", basis_type_b="ORB", &
2017 sab_nl=sab_orb, calculate_forces=.true., &
2018 matrix_p=matrix_plo(1)%matrix)
2019 CALL dbcsr_deallocate_matrix_set(scrm)
2020 CALL dbcsr_deallocate_matrix_set(matrix_plo)
2021 IF (debug_forces) THEN
2022 fodeb(1:3) = force(1)%overlap(1:3, 1) - fodeb(1:3)
2023 CALL para_env%sum(fodeb)
2024 IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Lowdin ", fodeb
2025 END IF
2026
2027 IF (ASSOCIATED(ex_env%matrix_wx1)) CALL dbcsr_deallocate_matrix_set(ex_env%matrix_wx1)
2028 ex_env%matrix_wx1 => matrix_wx1
2029
2030 CALL timestop(handle)
2031
2032 END SUBROUTINE stda_force
2033
2034! **************************************************************************************************
2035
2036END MODULE qs_tddfpt2_fhxc_forces
cell_types::pbc
Definition cell_types.F:97
cp_dbcsr_api::dbcsr_create
Definition cp_dbcsr_api.F:194
cp_dbcsr_operations::dbcsr_allocate_matrix_set
Definition cp_dbcsr_operations.F:77
cp_dbcsr_operations::dbcsr_deallocate_matrix_set
Definition cp_dbcsr_operations.F:85
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:89
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:84
parallel_gemm_api::parallel_gemm
Definition parallel_gemm_api.F:39
pw_methods::pw_axpy
Definition pw_methods.F:165
pw_methods::pw_scale
Definition pw_methods.F:94
pw_methods::pw_transfer
Definition pw_methods.F:304
pw_methods::pw_zero
Definition pw_methods.F:83
pw_poisson_methods::pw_poisson_solve
Definition pw_poisson_methods.F:78
accint_weights_forces
Definition accint_weights_forces.F:12
accint_weights_forces::accint_weight_force
subroutine, public accint_weight_force(qs_env, rho, rho1, order, xc_section, triplet, force_scale)
...
Definition accint_weights_forces.F:79
admm_methods
Contains ADMM methods which require molecular orbitals.
Definition admm_methods.F:15
admm_methods::admm_projection_derivative
subroutine, public admm_projection_derivative(qs_env, matrix_hz, matrix_pz, fval)
Calculate derivatives terms from overlap matrices.
Definition admm_methods.F:3239
admm_types
Types and set/get functions for auxiliary density matrix methods.
Definition admm_types.F:15
admm_types::get_admm_env
subroutine, public get_admm_env(admm_env, mo_derivs_aux_fit, mos_aux_fit, sab_aux_fit, sab_aux_fit_asymm, sab_aux_fit_vs_orb, matrix_s_aux_fit, matrix_s_aux_fit_kp, matrix_s_aux_fit_vs_orb, matrix_s_aux_fit_vs_orb_kp, task_list_aux_fit, matrix_ks_aux_fit, matrix_ks_aux_fit_kp, matrix_ks_aux_fit_im, matrix_ks_aux_fit_dft, matrix_ks_aux_fit_hfx, matrix_ks_aux_fit_dft_kp, matrix_ks_aux_fit_hfx_kp, rho_aux_fit, rho_aux_fit_buffer, admm_dm)
Get routine for the ADMM env.
Definition admm_types.F:593
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
atomic_kind_types::get_atomic_kind_set
subroutine, public get_atomic_kind_set(atomic_kind_set, atom_of_kind, kind_of, natom_of_kind, maxatom, natom, nshell, fist_potential_present, shell_present, shell_adiabatic, shell_check_distance, damping_present)
Get attributes of an atomic kind set.
Definition atomic_kind_types.F:223
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition cp_control_types.F:12
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_api::dbcsr_transposed
subroutine, public dbcsr_transposed(transposed, normal, shallow_data_copy, transpose_distribution, use_distribution)
...
Definition cp_dbcsr_api.F:1232
cp_dbcsr_api::dbcsr_scale
subroutine, public dbcsr_scale(matrix, alpha_scalar)
...
Definition cp_dbcsr_api.F:1178
cp_dbcsr_api::dbcsr_iterator_next_block
subroutine, public dbcsr_iterator_next_block(iterator, row, column, block, block_number_argument_has_been_removed, row_size, col_size, row_offset, col_offset)
...
Definition cp_dbcsr_api.F:969
cp_dbcsr_api::dbcsr_iterator_blocks_left
logical function, public dbcsr_iterator_blocks_left(iterator)
...
Definition cp_dbcsr_api.F:943
cp_dbcsr_api::dbcsr_iterator_stop
subroutine, public dbcsr_iterator_stop(iterator)
...
Definition cp_dbcsr_api.F:1040
cp_dbcsr_api::dbcsr_copy
subroutine, public dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
...
Definition cp_dbcsr_api.F:370
cp_dbcsr_api::dbcsr_get_block_p
subroutine, public dbcsr_get_block_p(matrix, row, col, block, found, row_size, col_size)
...
Definition cp_dbcsr_api.F:692
cp_dbcsr_api::dbcsr_filter
subroutine, public dbcsr_filter(matrix, eps)
...
Definition cp_dbcsr_api.F:657
cp_dbcsr_api::dbcsr_iterator_start
subroutine, public dbcsr_iterator_start(iterator, matrix, shared, dynamic, dynamic_byrows)
...
Definition cp_dbcsr_api.F:1002
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1194
cp_dbcsr_api::dbcsr_release
subroutine, public dbcsr_release(matrix)
...
Definition cp_dbcsr_api.F:1132
cp_dbcsr_api::dbcsr_complete_redistribute
subroutine, public dbcsr_complete_redistribute(matrix, redist)
...
Definition cp_dbcsr_api.F:319
cp_dbcsr_api::dbcsr_add
subroutine, public dbcsr_add(matrix_a, matrix_b, alpha_scalar, beta_scalar)
...
Definition cp_dbcsr_api.F:253
cp_dbcsr_cp2k_link
Routines that link DBCSR and CP2K concepts together.
Definition cp_dbcsr_cp2k_link.F:14
cp_dbcsr_cp2k_link::cp_dbcsr_alloc_block_from_nbl
subroutine, public cp_dbcsr_alloc_block_from_nbl(matrix, sab_orb, desymmetrize)
allocate the blocks of a dbcsr based on the neighbor list
Definition cp_dbcsr_cp2k_link.F:445
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_dbcsr_operations::cp_dbcsr_sm_fm_multiply
subroutine, public cp_dbcsr_sm_fm_multiply(matrix, fm_in, fm_out, ncol, alpha, beta)
multiply a dbcsr with a fm matrix
Definition cp_dbcsr_operations.F:552
cp_dbcsr_operations::copy_dbcsr_to_fm
subroutine, public copy_dbcsr_to_fm(matrix, fm)
Copy a DBCSR matrix to a BLACS matrix.
Definition cp_dbcsr_operations.F:214
cp_dbcsr_operations::cp_dbcsr_plus_fm_fm_t
subroutine, public cp_dbcsr_plus_fm_fm_t(sparse_matrix, matrix_v, matrix_g, ncol, alpha, keep_sparsity, symmetry_mode)
performs the multiplication sparse_matrix+dense_mat*dens_mat^T if matrix_g is not explicitly given,...
Definition cp_dbcsr_operations.F:695
cp_dbcsr_operations::copy_fm_to_dbcsr
subroutine, public copy_fm_to_dbcsr(fm, matrix, keep_sparsity)
Copy a BLACS matrix to a dbcsr matrix.
Definition cp_dbcsr_operations.F:111
cp_fm_basic_linalg
Basic linear algebra operations for full matrices.
Definition cp_fm_basic_linalg.F:14
cp_fm_basic_linalg::cp_fm_row_scale
subroutine, public cp_fm_row_scale(matrixa, scaling)
scales row i of matrix a with scaling(i)
Definition cp_fm_basic_linalg.F:2011
cp_fm_basic_linalg::cp_fm_add_columns
subroutine, public cp_fm_add_columns(msource, mtarget, ncol, alpha, source_start, target_start)
Add (and scale) a subset of columns of a fm to a fm b = alpha*a + b.
Definition cp_fm_basic_linalg.F:351
cp_fm_basic_linalg::cp_fm_geadd
subroutine, public cp_fm_geadd(alpha, trans, matrix_a, beta, matrix_b)
interface to BLACS geadd: matrix_b = beta*matrix_b + alpha*opt(matrix_a) where opt(matrix_a) can be e...
Definition cp_fm_basic_linalg.F:276
cp_fm_basic_linalg::cp_fm_schur_product
subroutine, public cp_fm_schur_product(matrix_a, matrix_b, matrix_c)
computes the schur product of two matrices c_ij = a_ij * b_ij
Definition cp_fm_basic_linalg.F:781
cp_fm_pool_types
pool for for elements that are retained and released
Definition cp_fm_pool_types.F:14
cp_fm_pool_types::fm_pool_create_fm
subroutine, public fm_pool_create_fm(pool, element, name)
returns an element, allocating it if none is in the pool
Definition cp_fm_pool_types.F:185
cp_fm_pool_types::fm_pool_give_back_fm
subroutine, public fm_pool_give_back_fm(pool, element)
returns the element to the pool
Definition cp_fm_pool_types.F:224
cp_fm_struct
represent the structure of a full matrix
Definition cp_fm_struct.F:14
cp_fm_struct::cp_fm_struct_create
subroutine, public cp_fm_struct_create(fmstruct, para_env, context, nrow_global, ncol_global, nrow_block, ncol_block, descriptor, first_p_pos, local_leading_dimension, template_fmstruct, square_blocks, force_block)
allocates and initializes a full matrix structure
Definition cp_fm_struct.F:132
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition cp_fm_struct.F:351
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
cp_fm_types::cp_fm_get_info
subroutine, public cp_fm_get_info(matrix, name, nrow_global, ncol_global, nrow_block, ncol_block, nrow_local, ncol_local, row_indices, col_indices, local_data, context, nrow_locals, ncol_locals, matrix_struct, para_env)
returns all kind of information about the full matrix
Definition cp_fm_types.F:1087
cp_fm_types::cp_fm_vectorssum
subroutine, public cp_fm_vectorssum(matrix, sum_array, dir)
summing up all the elements along the matrix's i-th index or
Definition cp_fm_types.F:1323
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp, nrow, ncol, set_zero)
creates a new full matrix with the given structure
Definition cp_fm_types.F:169
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_logger_get_default_unit_nr
recursive integer function, public cp_logger_get_default_unit_nr(logger, local, skip_not_ionode)
asks the default unit number of the given logger. try to use cp_logger_get_unit_nr
Definition cp_log_handling.F:567
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
ewald_environment_types
Definition ewald_environment_types.F:14
ewald_environment_types::ewald_env_get
subroutine, public ewald_env_get(ewald_env, ewald_type, alpha, eps_pol, epsilon, gmax, ns_max, o_spline, group, para_env, poisson_section, precs, rcut, do_multipoles, max_multipole, do_ipol, max_ipol_iter, interaction_cutoffs, cell_hmat)
Purpose: Get the EWALD environment.
Definition ewald_environment_types.F:132
ewald_methods_tb
Calculation of Ewald contributions in DFTB.
Definition ewald_methods_tb.F:12
ewald_methods_tb::tb_ewald_overlap
subroutine, public tb_ewald_overlap(gmcharge, mcharge, alpha, n_list, virial, use_virial)
...
Definition ewald_methods_tb.F:291
ewald_methods_tb::tb_spme_evaluate
subroutine, public tb_spme_evaluate(ewald_env, ewald_pw, particle_set, box, gmcharge, mcharge, calculate_forces, virial, use_virial)
...
Definition ewald_methods_tb.F:84
ewald_pw_types
pw_types
Definition ewald_pw_types.F:12
exstates_types
Types for excited states potential energies.
Definition exstates_types.F:14
hartree_local_methods
Definition hartree_local_methods.F:8
hartree_local_methods::init_coulomb_local
subroutine, public init_coulomb_local(hartree_local, natom)
...
Definition hartree_local_methods.F:72
hartree_local_methods::vh_1c_gg_integrals
subroutine, public vh_1c_gg_integrals(qs_env, energy_hartree_1c, ecoul_1c, local_rho_set, para_env, tddft, local_rho_set_2nd, core_2nd)
Calculates one center GAPW Hartree energies and matrix elements Hartree potentials are input Takes po...
Definition hartree_local_methods.F:210
hartree_local_types
Definition hartree_local_types.F:8
hartree_local_types::hartree_local_release
subroutine, public hartree_local_release(hartree_local)
...
Definition hartree_local_types.F:142
hartree_local_types::hartree_local_create
subroutine, public hartree_local_create(hartree_local)
...
Definition hartree_local_types.F:128
hfx_derivatives
Routines to calculate derivatives with respect to basis function origin.
Definition hfx_derivatives.F:14
hfx_derivatives::derivatives_four_center
subroutine, public derivatives_four_center(qs_env, rho_ao, rho_ao_resp, hfx_section, para_env, irep, use_virial, adiabatic_rescale_factor, resp_only, external_x_data, nspins)
computes four center derivatives for a full basis set and updates the forcesfock_4c arrays....
Definition hfx_derivatives.F:117
hfx_energy_potential
Routines to calculate HFX energy and potential.
Definition hfx_energy_potential.F:14
hfx_energy_potential::integrate_four_center
subroutine, public integrate_four_center(qs_env, x_data, ks_matrix, ehfx, rho_ao, hfx_section, para_env, geometry_did_change, irep, distribute_fock_matrix, ispin, nspins)
computes four center integrals for a full basis set and updates the Kohn-Sham-Matrix and energy....
Definition hfx_energy_potential.F:137
hfx_ri
RI-methods for HFX.
Definition hfx_ri.F:12
hfx_ri::hfx_ri_update_ks
subroutine, public hfx_ri_update_ks(qs_env, ri_data, ks_matrix, ehfx, mos, rho_ao, geometry_did_change, nspins, hf_fraction)
...
Definition hfx_ri.F:1041
hfx_ri::hfx_ri_update_forces
subroutine, public hfx_ri_update_forces(qs_env, ri_data, nspins, hf_fraction, rho_ao, rho_ao_resp, mos, use_virial, resp_only, rescale_factor)
the general routine that calls the relevant force code
Definition hfx_ri.F:3044
hfx_types
Types and set/get functions for HFX.
Definition hfx_types.F:15
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::do_analytic
integer, parameter, public do_analytic
Definition input_constants.F:152
input_constants::tddfpt_sf_col
integer, parameter, public tddfpt_sf_col
Definition input_constants.F:593
input_constants::xc_kernel_method_best
integer, parameter, public xc_kernel_method_best
Definition input_constants.F:716
input_constants::xc_kernel_method_analytic
integer, parameter, public xc_kernel_method_analytic
Definition input_constants.F:716
input_constants::do_admm_aux_exch_func_none
integer, parameter, public do_admm_aux_exch_func_none
Definition input_constants.F:882
input_constants::tddfpt_kernel_full
integer, parameter, public tddfpt_kernel_full
Definition input_constants.F:590
input_constants::xc_kernel_method_numeric
integer, parameter, public xc_kernel_method_numeric
Definition input_constants.F:716
input_constants::do_numeric
integer, parameter, public do_numeric
Definition input_constants.F:152
input_constants::no_sf_tddfpt
integer, parameter, public no_sf_tddfpt
Definition input_constants.F:593
input_constants::xc_none
integer, parameter, public xc_none
Definition input_constants.F:560
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:731
input_section_types::section_vals_get
subroutine, public section_vals_get(section_vals, ref_count, n_repetition, n_subs_vals_rep, section, explicit)
returns various attributes about the section_vals
Definition input_section_types.F:704
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1047
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
mathconstants
Definition of mathematical constants and functions.
Definition mathconstants.F:16
mathconstants::oorootpi
real(kind=dp), parameter, public oorootpi
Definition mathconstants.F:115
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
parallel_gemm_api
basic linear algebra operations for full matrixes
Definition parallel_gemm_api.F:14
particle_methods
Define methods related to particle_type.
Definition particle_methods.F:14
particle_methods::get_particle_set
subroutine, public get_particle_set(particle_set, qs_kind_set, first_sgf, last_sgf, nsgf, nmao, basis)
Get the components of a particle set.
Definition particle_methods.F:120
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
pw_env_types
container for various plainwaves related things
Definition pw_env_types.F:14
pw_env_types::pw_env_get
subroutine, public pw_env_get(pw_env, pw_pools, cube_info, gridlevel_info, auxbas_pw_pool, auxbas_grid, auxbas_rs_desc, auxbas_rs_grid, rs_descs, rs_grids, xc_pw_pool, vdw_pw_pool, poisson_env, interp_section)
returns the various attributes of the pw env
Definition pw_env_types.F:113
pw_methods
Definition pw_methods.F:25
pw_poisson_methods
Definition pw_poisson_methods.F:13
pw_poisson_types
functions related to the poisson solver on regular grids
Definition pw_poisson_types.F:22
pw_pool_types
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition pw_pool_types.F:24
pw_types
Definition pw_types.F:24
qs_collocate_density
Calculate the plane wave density by collocating the primitive Gaussian functions (pgf).
Definition qs_collocate_density.F:38
qs_collocate_density::calculate_rho_elec
subroutine, public calculate_rho_elec(matrix_p, matrix_p_kp, rho, rho_gspace, total_rho, ks_env, soft_valid, compute_tau, compute_grad, basis_type, der_type, idir, task_list_external, pw_env_external)
computes the density corresponding to a given density matrix on the grid
Definition qs_collocate_density.F:1715
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, mimic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:530
qs_environment_types::set_qs_env
subroutine, public set_qs_env(qs_env, super_cell, mos, qmmm, qmmm_periodic, mimic, ewald_env, ewald_pw, mpools, rho_external, external_vxc, mask, scf_control, rel_control, qs_charges, ks_env, ks_qmmm_env, wf_history, scf_env, active_space, input, oce, rho_atom_set, rho0_atom_set, rho0_mpole, run_rtp, rtp, rhoz_set, rhoz_tot, ecoul_1c, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, efield, rhoz_cneo_set, linres_control, xas_env, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, ls_scf_env, do_transport, transport_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, harris_env, gcp_env, mp2_env, bs_env, kg_env, force, kpoints, wanniercentres, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Set the QUICKSTEP environment.
Definition qs_environment_types.F:1106
qs_force_types
Definition qs_force_types.F:13
qs_fxc
https://en.wikipedia.org/wiki/Finite_difference_coefficient
Definition qs_fxc.F:27
qs_fxc::qs_fgxc_create
subroutine, public qs_fgxc_create(ks_env, rho0_struct, rho1_struct, xc_section, accuracy, is_triplet, fxc_rho, fxc_tau, gxc_rho, gxc_tau)
...
Definition qs_fxc.F:629
qs_fxc::qs_fgxc_gdiff
subroutine, public qs_fgxc_gdiff(ks_env, rho0_struct, rho1_struct, xc_section, accuracy, epsrho, is_triplet, weights, fxc_rho, fxc_tau, gxc_rho, gxc_tau, spinflip)
...
Definition qs_fxc.F:462
qs_fxc::qs_fgxc_release
subroutine, public qs_fgxc_release(ks_env, fxc_rho, fxc_tau, gxc_rho, gxc_tau)
...
Definition qs_fxc.F:758
qs_fxc::qs_fgxc_analytic
subroutine, public qs_fgxc_analytic(rho0_struct, rho1_struct, xc_section, weights, pw_pool, fxc_rho, fxc_tau, gxc_rho, gxc_tau, spinflip)
Calculates the values at the grid points in real space (r_i), of the second and third functional deri...
Definition qs_fxc.F:307
qs_gapw_densities
Definition qs_gapw_densities.F:9
qs_gapw_densities::prepare_gapw_den
subroutine, public prepare_gapw_den(qs_env, local_rho_set, do_rho0, kind_set_external, pw_env_sub)
...
Definition qs_gapw_densities.F:57
qs_integrate_potential
Integrate single or product functions over a potential on a RS grid.
Definition qs_integrate_potential.F:22
qs_kernel_types
Definition qs_kernel_types.F:8
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_ks_atom
routines that build the Kohn-Sham matrix contributions coming from local atomic densities
Definition qs_ks_atom.F:12
qs_ks_atom::update_ks_atom
subroutine, public update_ks_atom(qs_env, ksmat, pmat, forces, tddft, rho_atom_external, kind_set_external, oce_external, sab_external, kscale, kintegral, kforce, fscale)
The correction to the KS matrix due to the GAPW local terms to the hartree and XC contributions is he...
Definition qs_ks_atom.F:110
qs_ks_types
Definition qs_ks_types.F:15
qs_local_rho_types
Definition qs_local_rho_types.F:8
qs_local_rho_types::local_rho_set_create
subroutine, public local_rho_set_create(local_rho_set)
...
Definition qs_local_rho_types.F:206
qs_local_rho_types::local_rho_set_release
subroutine, public local_rho_set_release(local_rho_set)
...
Definition qs_local_rho_types.F:227
qs_neighbor_list_types
Define the neighbor list data types and the corresponding functionality.
Definition qs_neighbor_list_types.F:17
qs_oce_methods
Routines for the construction of the coefficients for the expansion of the atomic densities rho1_hard...
Definition qs_oce_methods.F:16
qs_oce_methods::build_oce_matrices
subroutine, public build_oce_matrices(intac, calculate_forces, nder, qs_kind_set, particle_set, sap_oce, eps_fit)
Set up the sparse matrix for the coefficients of one center expansions This routine uses the same log...
Definition qs_oce_methods.F:506
qs_oce_types
Definition qs_oce_types.F:8
qs_oce_types::allocate_oce_set
subroutine, public allocate_oce_set(oce_set, nkind)
Allocate and initialize the matrix set of oce coefficients.
Definition qs_oce_types.F:60
qs_oce_types::create_oce_set
subroutine, public create_oce_set(oce_set)
...
Definition qs_oce_types.F:79
qs_overlap
Calculation of overlap matrix, its derivatives and forces.
Definition qs_overlap.F:19
qs_overlap::build_overlap_matrix
subroutine, public build_overlap_matrix(ks_env, matrix_s, matrixkp_s, matrix_name, nderivative, basis_type_a, basis_type_b, sab_nl, calculate_forces, matrix_p, matrixkp_p, ext_kpoints)
Calculation of the overlap matrix over Cartesian Gaussian functions.
Definition qs_overlap.F:121
qs_rho0_ggrid
Definition qs_rho0_ggrid.F:8
qs_rho0_ggrid::rho0_s_grid_create
subroutine, public rho0_s_grid_create(pw_env, rho0_mpole)
...
Definition qs_rho0_ggrid.F:280
qs_rho0_ggrid::integrate_vhg0_rspace
subroutine, public integrate_vhg0_rspace(qs_env, v_rspace, para_env, calculate_forces, local_rho_set, local_rho_set_2nd, atener, kforce, my_pools, my_rs_descs)
...
Definition qs_rho0_ggrid.F:342
qs_rho0_methods
Definition qs_rho0_methods.F:9
qs_rho0_methods::init_rho0
subroutine, public init_rho0(local_rho_set, qs_env, gapw_control, zcore)
...
Definition qs_rho0_methods.F:420
qs_rho_atom_methods
Definition qs_rho_atom_methods.F:7
qs_rho_atom_methods::allocate_rho_atom_internals
subroutine, public allocate_rho_atom_internals(rho_atom_set, atomic_kind_set, qs_kind_set, dft_control, para_env)
...
Definition qs_rho_atom_methods.F:931
qs_rho_atom_methods::calculate_rho_atom_coeff
subroutine, public calculate_rho_atom_coeff(qs_env, rho_ao, rho_atom_set, qs_kind_set, oce, sab, para_env)
...
Definition qs_rho_atom_methods.F:425
qs_rho_atom_types
Definition qs_rho_atom_types.F:8
qs_rho_types
superstucture that hold various representations of the density and keeps track of which ones are vali...
Definition qs_rho_types.F:18
qs_rho_types::qs_rho_set
subroutine, public qs_rho_set(rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_ao_im_kp, rho_r, drho_r, rho_g, drho_g, tau_r, tau_g, rho_r_valid, drho_r_valid, rho_g_valid, drho_g_valid, tau_r_valid, tau_g_valid, tot_rho_r, tot_rho_g, rho_r_sccs, soft_valid, complex_rho_ao)
...
Definition qs_rho_types.F:308
qs_rho_types::qs_rho_get
subroutine, public qs_rho_get(rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_ao_im_kp, rho_r, drho_r, rho_g, drho_g, tau_r, tau_g, rho_r_valid, drho_r_valid, rho_g_valid, drho_g_valid, tau_r_valid, tau_g_valid, tot_rho_r, tot_rho_g, rho_r_sccs, soft_valid, complex_rho_ao)
returns info about the density described by this object. If some representation is not available an e...
Definition qs_rho_types.F:229
qs_rho_types::qs_rho_create
subroutine, public qs_rho_create(rho)
Allocates a new instance of rho.
Definition qs_rho_types.F:101
qs_tddfpt2_fhxc_forces
Definition qs_tddfpt2_fhxc_forces.F:8
qs_tddfpt2_fhxc_forces::stda_force
subroutine, public stda_force(qs_env, ex_env, gs_mos, stda_env, sub_env, work, debug_forces)
Simplified Tamm Dancoff approach (sTDA). Kernel contribution to forces.
Definition qs_tddfpt2_fhxc_forces.F:1540
qs_tddfpt2_fhxc_forces::fhxc_force
subroutine, public fhxc_force(qs_env, ex_env, gs_mos, full_kernel, debug_forces)
Calculate direct tddft forces. Calculate the three last terms of the response vector in equation 49 a...
Definition qs_tddfpt2_fhxc_forces.F:171
qs_tddfpt2_stda_types
Simplified Tamm Dancoff approach (sTDA).
Definition qs_tddfpt2_stda_types.F:10
qs_tddfpt2_stda_utils
Simplified Tamm Dancoff approach (sTDA).
Definition qs_tddfpt2_stda_utils.F:10
qs_tddfpt2_stda_utils::get_lowdin_x
subroutine, public get_lowdin_x(shalf, xvec, xt)
Calculate Lowdin transformed Davidson trial vector X shalf (dbcsr), xvec, xt (fm) are defined in the ...
Definition qs_tddfpt2_stda_utils.F:471
qs_tddfpt2_stda_utils::setup_gamma
subroutine, public setup_gamma(qs_env, stda_env, sub_env, gamma_matrix, ndim)
Calculate sTDA exchange-type contributions.
Definition qs_tddfpt2_stda_utils.F:162
qs_tddfpt2_subgroups
Definition qs_tddfpt2_subgroups.F:8
qs_tddfpt2_types
Definition qs_tddfpt2_types.F:8
qs_vxc_atom
routines that build the integrals of the Vxc potential calculated for the atomic density in the basis...
Definition qs_vxc_atom.F:12
qs_vxc_atom::calculate_gfxc_atom
subroutine, public calculate_gfxc_atom(qs_env, rho0_atom_set, rho1_atom_set, rho2_atom_set, kind_set, xc_section, is_triplet, accuracy)
...
Definition qs_vxc_atom.F:1128
qs_vxc_atom::gfxc_atom_diff
subroutine, public gfxc_atom_diff(qs_env, rho0_atom_set, rho1_atom_set, rho2_atom_set, kind_set, xc_section, is_triplet, accuracy, epsrho)
...
Definition qs_vxc_atom.F:1554
task_list_types
types for task lists
Definition task_list_types.F:14
util
All kind of helpful little routines.
Definition util.F:14
util::get_limit
pure integer function, dimension(2), public get_limit(m, n, me)
divide m entries into n parts, return size of part me
Definition util.F:333
virial_types
Definition virial_types.F:13
xc_derivatives
Definition xc_derivatives.F:9
xc_derivatives::xc_functionals_get_needs
type(xc_rho_cflags_type) function, public xc_functionals_get_needs(functionals, lsd, calc_potential)
...
Definition xc_derivatives.F:600
xc_rho_cflags_types
contains the structure
Definition xc_rho_cflags_types.F:14
admm_types::admm_type
stores some data used in wavefunction fitting
Definition admm_types.F:120
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:60
cp_control_types::dft_control_type
Definition cp_control_types.F:654
cp_control_types::stda_control_type
Definition cp_control_types.F:507
cp_control_types::tddfpt2_control_type
Definition cp_control_types.F:531
cp_dbcsr_api::dbcsr_iterator_type
Definition cp_dbcsr_api.F:188
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:172
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:176
cp_fm_struct::cp_fm_struct_type
keeps the information about the structure of a full matrix
Definition cp_fm_struct.F:82
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:115
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
ewald_environment_types::ewald_environment_type
to build arrays of pointers
Definition ewald_environment_types.F:64
ewald_pw_types::ewald_pw_type
Definition ewald_pw_types.F:63
exstates_types::excited_energy_type
Contains information on the excited states energy.
Definition exstates_types.F:54
hartree_local_types::hartree_local_type
Definition hartree_local_types.F:34
hfx_types::hfx_type
stores some data used in construction of Kohn-Sham matrix
Definition hfx_types.F:511
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:743
particle_types::particle_type
Definition particle_types.F:35
pw_env_types::pw_env_type
contained for different pw related things
Definition pw_env_types.F:70
pw_poisson_types::pw_poisson_type
environment for the poisson solver
Definition pw_poisson_types.F:123
pw_pool_types::pw_pool_type
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition pw_pool_types.F:83
pw_types::pw_c1d_gs_type
Definition pw_types.F:127
pw_types::pw_r3d_rs_type
Definition pw_types.F:62
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:220
qs_force_types::qs_force_type
Definition qs_force_types.F:28
qs_kernel_types::full_kernel_env_type
Collection of variables required to evaluate adiabatic TDDFPT kernel.
Definition qs_kernel_types.F:46
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:177
qs_ks_types::qs_ks_env_type
calculation environment to calculate the ks matrix, holds all the needed vars. assumes that the core ...
Definition qs_ks_types.F:137
qs_local_rho_types::local_rho_type
Definition qs_local_rho_types.F:45
qs_neighbor_list_types::neighbor_list_set_p_type
Definition qs_neighbor_list_types.F:67
qs_oce_types::oce_matrix_type
Definition qs_oce_types.F:37
qs_rho_atom_types::rho_atom_type
Definition qs_rho_atom_types.F:23
qs_rho_types::qs_rho_type
keeps the density in various representations, keeping track of which ones are valid.
Definition qs_rho_types.F:62
qs_tddfpt2_stda_types::stda_env_type
Definition qs_tddfpt2_stda_types.F:45
qs_tddfpt2_subgroups::tddfpt_subgroup_env_type
Parallel (sub)group environment.
Definition qs_tddfpt2_subgroups.F:103
qs_tddfpt2_types::tddfpt_ground_state_mos
Ground state molecular orbitals.
Definition qs_tddfpt2_types.F:85
qs_tddfpt2_types::tddfpt_work_matrices
Set of temporary ("work") matrices.
Definition qs_tddfpt2_types.F:117
task_list_types::task_list_type
Definition task_list_types.F:58
virial_types::virial_type
Definition virial_types.F:26
xc_rho_cflags_types::xc_rho_cflags_type
contains a flag for each component of xc_rho_set, so that you can use it to tell which components you...
Definition xc_rho_cflags_types.F:48