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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#include "./base/base_uses.f90"
143
144 IMPLICIT NONE
145
146 PRIVATE
147
148 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_tddfpt2_fhxc_forces'
149
150 PUBLIC :: fhxc_force, stda_force
151
152! **************************************************************************************************
153
154CONTAINS
155
156! **************************************************************************************************
157!> \brief Calculate direct tddft forces. Calculate the three last terms of the response vector
158!> in equation 49 and the first term of \Lambda_munu in equation 51 in
159!> J. Chem. Theory Comput. 2022, 18, 7, 4186–4202 (https://doi.org/10.1021/acs.jctc.2c00144)
160!> \param qs_env Holds all system information relevant for the calculation.
161!> \param ex_env Holds the response vector ex_env%cpmos and Lambda ex_env%matrix_wx1.
162!> \param gs_mos MO coefficients of the ground state.
163!> \param full_kernel ...
164!> \param debug_forces ...
165!> \par History
166!> * 01.2020 screated [JGH]
167! **************************************************************************************************
168 SUBROUTINE fhxc_force(qs_env, ex_env, gs_mos, full_kernel, debug_forces)
169
170 TYPE(qs_environment_type), POINTER :: qs_env
171 TYPE(excited_energy_type), POINTER :: ex_env
172 TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
173 POINTER :: gs_mos
174 TYPE(full_kernel_env_type), INTENT(IN) :: full_kernel
175 LOGICAL, INTENT(IN) :: debug_forces
176
177 CHARACTER(LEN=*), PARAMETER :: routinen = 'fhxc_force'
178
179 CHARACTER(LEN=default_string_length) :: basis_type
180 INTEGER :: handle, ia, ib, iounit, ispin, mspin, &
181 myfun, n_rep_hf, nactive(2), nao, &
182 nao_aux, natom, nkind, norb(2), nsev, &
183 nspins, order, spin
184 LOGICAL :: distribute_fock_matrix, do_admm, do_analytic, do_hfx, do_hfxlr, do_hfxsr, &
185 do_numeric, do_res, do_sf, gapw, gapw_xc, hfx_treat_lsd_in_core, is_rks_triplets, &
186 s_mstruct_changed, use_virial
187 REAL(kind=dp) :: eh1, eh1c, eps_delta, eps_fit, focc, &
188 fscal, fval, kval, xehartree
189 REAL(kind=dp), DIMENSION(3) :: fodeb
190 TYPE(admm_type), POINTER :: admm_env
191 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
192 TYPE(cp_fm_struct_type), POINTER :: fm_struct
193 TYPE(cp_fm_type) :: avamat, avcmat, cpscr, cvcmat, vavec, &
194 vcvec
195 TYPE(cp_fm_type), DIMENSION(:), POINTER :: cpmos, evect
196 TYPE(cp_fm_type), POINTER :: mos, mos2, mosa, mosa2
197 TYPE(cp_logger_type), POINTER :: logger
198 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_fx, matrix_gx, matrix_hfx, &
199 matrix_hfx_admm, matrix_hfx_admm_asymm, matrix_hfx_asymm, matrix_hx, matrix_p, &
200 matrix_p_admm, matrix_px1, matrix_px1_admm, matrix_px1_admm_asymm, matrix_px1_asymm, &
201 matrix_s, matrix_s_aux_fit, matrix_wx1, mdum, mfx, mgx
202 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: mhe, mpe, mpga
203 TYPE(dbcsr_type), POINTER :: dbwork, dbwork_asymm
204 TYPE(dft_control_type), POINTER :: dft_control
205 TYPE(hartree_local_type), POINTER :: hartree_local
206 TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data
207 TYPE(local_rho_type), POINTER :: local_rho_set, local_rho_set_admm, local_rho_set_f, &
208 local_rho_set_f_admm, local_rho_set_g, local_rho_set_g_admm
209 TYPE(mp_para_env_type), POINTER :: para_env
210 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
211 POINTER :: sab, sab_aux_fit, sab_orb, sap_oce
212 TYPE(oce_matrix_type), POINTER :: oce
213 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
214 TYPE(pw_c1d_gs_type) :: rhox_tot_gspace, xv_hartree_gspace
215 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g_aux, rhox_g, rhox_g_aux, rhoxx_g
216 TYPE(pw_env_type), POINTER :: pw_env
217 TYPE(pw_poisson_type), POINTER :: poisson_env
218 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
219 TYPE(pw_r3d_rs_type) :: xv_hartree_rspace
220 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: fxc_rho, fxc_tau, gxc_rho, gxc_tau, &
221 rho_r_aux, rhox_r, rhox_r_aux, rhoxx_r
222 TYPE(pw_r3d_rs_type), POINTER :: weights
223 TYPE(qs_force_type), DIMENSION(:), POINTER :: force
224 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
225 TYPE(qs_ks_env_type), POINTER :: ks_env
226 TYPE(qs_rho_type), POINTER :: rho, rho_aux_fit, rhox, rhox_aux
227 TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho_atom_set, rho_atom_set_f, &
228 rho_atom_set_g
229 TYPE(section_vals_type), POINTER :: hfx_section, xc_section
230 TYPE(task_list_type), POINTER :: task_list
231 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
232
233 CALL timeset(routinen, handle)
234
235 logger => cp_get_default_logger()
236 IF (logger%para_env%is_source()) THEN
237 iounit = cp_logger_get_default_unit_nr(logger, local=.true.)
238 ELSE
239 iounit = -1
240 END IF
241
242 CALL get_qs_env(qs_env, dft_control=dft_control)
243 tddfpt_control => dft_control%tddfpt2_control
244 nspins = dft_control%nspins
245 is_rks_triplets = tddfpt_control%rks_triplets .AND. (nspins == 1)
246 IF (tddfpt_control%spinflip == no_sf_tddfpt) THEN
247 do_sf = .false.
248 ELSE
249 do_sf = .true.
250 END IF
251 cpassert(tddfpt_control%kernel == tddfpt_kernel_full)
252 do_hfx = tddfpt_control%do_hfx
253 do_hfxsr = tddfpt_control%do_hfxsr
254 do_hfxlr = tddfpt_control%do_hfxlr
255 do_admm = tddfpt_control%do_admm
256 gapw = dft_control%qs_control%gapw
257 gapw_xc = dft_control%qs_control%gapw_xc
258
259 evect => ex_env%evect
260 matrix_px1 => ex_env%matrix_px1
261 matrix_px1_admm => ex_env%matrix_px1_admm
262 matrix_px1_asymm => ex_env%matrix_px1_asymm
263 matrix_px1_admm_asymm => ex_env%matrix_px1_admm_asymm
264
265 focc = 1.0_dp
266 IF (nspins == 2) focc = 0.5_dp
267 nsev = SIZE(evect, 1)
268 DO ispin = 1, nsev
269 CALL cp_fm_get_info(evect(ispin), ncol_global=nactive(ispin))
270 ! Calculate (C*X^T + X*C^T)/2
271 CALL dbcsr_set(matrix_px1(ispin)%matrix, 0.0_dp)
272 CALL cp_dbcsr_plus_fm_fm_t(matrix_px1(ispin)%matrix, &
273 matrix_v=evect(ispin), &
274 matrix_g=gs_mos(ispin)%mos_active, &
275 ncol=nactive(ispin), alpha=2.0_dp*focc, symmetry_mode=1)
276
277 ! Calculate (C*X^T - X*C^T)/2
278 CALL dbcsr_set(matrix_px1_asymm(ispin)%matrix, 0.0_dp)
279 CALL cp_dbcsr_plus_fm_fm_t(matrix_px1_asymm(ispin)%matrix, &
280 matrix_v=gs_mos(ispin)%mos_active, &
281 matrix_g=evect(ispin), &
282 ncol=nactive(ispin), alpha=2.0_dp*focc, &
283 symmetry_mode=-1)
284 END DO
285 !
286 CALL get_qs_env(qs_env, ks_env=ks_env, pw_env=pw_env, para_env=para_env)
287 CALL get_qs_env(qs_env, xcint_weights=weights)
288 !
289 NULLIFY (hartree_local, local_rho_set, local_rho_set_admm)
290 IF (gapw .OR. gapw_xc) THEN
291 IF (nspins == 2) THEN
292 DO ispin = 1, nsev
293 CALL dbcsr_scale(matrix_px1(ispin)%matrix, 2.0_dp)
294 END DO
295 END IF
296 CALL get_qs_env(qs_env, &
297 atomic_kind_set=atomic_kind_set, &
298 qs_kind_set=qs_kind_set)
299 CALL local_rho_set_create(local_rho_set)
300 CALL allocate_rho_atom_internals(local_rho_set%rho_atom_set, atomic_kind_set, &
301 qs_kind_set, dft_control, para_env)
302 IF (gapw) THEN
303 CALL get_qs_env(qs_env, natom=natom)
304 CALL init_rho0(local_rho_set, qs_env, dft_control%qs_control%gapw_control, &
305 zcore=0.0_dp)
306 CALL rho0_s_grid_create(pw_env, local_rho_set%rho0_mpole)
307 CALL hartree_local_create(hartree_local)
308 CALL init_coulomb_local(hartree_local, natom)
309 END IF
310
311 CALL get_qs_env(qs_env=qs_env, oce=oce, sap_oce=sap_oce, sab_orb=sab)
312 CALL create_oce_set(oce)
313 CALL get_qs_env(qs_env=qs_env, nkind=nkind, particle_set=particle_set)
314 CALL allocate_oce_set(oce, nkind)
315 eps_fit = dft_control%qs_control%gapw_control%eps_fit
316 CALL build_oce_matrices(oce%intac, .true., 1, qs_kind_set, particle_set, &
317 sap_oce, eps_fit)
318 CALL set_qs_env(qs_env, oce=oce)
319
320 mpga(1:nsev, 1:1) => matrix_px1(1:nsev)
321 CALL calculate_rho_atom_coeff(qs_env, mpga, local_rho_set%rho_atom_set, &
322 qs_kind_set, oce, sab, para_env)
323 CALL prepare_gapw_den(qs_env, local_rho_set, do_rho0=gapw)
324 !
325 CALL local_rho_set_create(local_rho_set_f)
326 CALL allocate_rho_atom_internals(local_rho_set_f%rho_atom_set, atomic_kind_set, &
327 qs_kind_set, dft_control, para_env)
328 CALL calculate_rho_atom_coeff(qs_env, mpga, local_rho_set_f%rho_atom_set, &
329 qs_kind_set, oce, sab, para_env)
330 CALL prepare_gapw_den(qs_env, local_rho_set_f, do_rho0=.false.)
331 !
332 CALL local_rho_set_create(local_rho_set_g)
333 CALL allocate_rho_atom_internals(local_rho_set_g%rho_atom_set, atomic_kind_set, &
334 qs_kind_set, dft_control, para_env)
335 CALL calculate_rho_atom_coeff(qs_env, mpga, local_rho_set_g%rho_atom_set, &
336 qs_kind_set, oce, sab, para_env)
337 CALL prepare_gapw_den(qs_env, local_rho_set_g, do_rho0=.false.)
338 IF (nspins == 2) THEN
339 DO ispin = 1, nsev
340 CALL dbcsr_scale(matrix_px1(ispin)%matrix, 0.5_dp)
341 END DO
342 END IF
343 END IF
344 !
345 IF (do_admm) THEN
346 CALL get_qs_env(qs_env, admm_env=admm_env)
347 nao_aux = admm_env%nao_aux_fit
348 nao = admm_env%nao_orb
349 ! Fit the symmetrized and antisymmetrized matrices
350 DO ispin = 1, nsev
351
352 CALL copy_dbcsr_to_fm(matrix_px1(ispin)%matrix, admm_env%work_orb_orb)
353 CALL parallel_gemm('N', 'N', nao_aux, nao, nao, &
354 1.0_dp, admm_env%A, admm_env%work_orb_orb, 0.0_dp, &
355 admm_env%work_aux_orb)
356 CALL parallel_gemm('N', 'T', nao_aux, nao_aux, nao, &
357 1.0_dp, admm_env%work_aux_orb, admm_env%A, 0.0_dp, &
358 admm_env%work_aux_aux)
359 CALL copy_fm_to_dbcsr(admm_env%work_aux_aux, matrix_px1_admm(ispin)%matrix, &
360 keep_sparsity=.true.)
361
362 CALL copy_dbcsr_to_fm(matrix_px1_asymm(ispin)%matrix, admm_env%work_orb_orb)
363 CALL parallel_gemm('N', 'N', nao_aux, nao, nao, &
364 1.0_dp, admm_env%A, admm_env%work_orb_orb, 0.0_dp, &
365 admm_env%work_aux_orb)
366 CALL parallel_gemm('N', 'T', nao_aux, nao_aux, nao, &
367 1.0_dp, admm_env%work_aux_orb, admm_env%A, 0.0_dp, &
368 admm_env%work_aux_aux)
369 CALL copy_fm_to_dbcsr(admm_env%work_aux_aux, matrix_px1_admm_asymm(ispin)%matrix, &
370 keep_sparsity=.true.)
371 END DO
372 !
373 IF (admm_env%do_gapw) THEN
374 IF (do_admm .AND. tddfpt_control%admm_xc_correction) THEN
375 IF (admm_env%aux_exch_func == do_admm_aux_exch_func_none) THEN
376 ! nothing to do
377 ELSE
378 CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set)
379 CALL local_rho_set_create(local_rho_set_admm)
380 CALL allocate_rho_atom_internals(local_rho_set_admm%rho_atom_set, atomic_kind_set, &
381 admm_env%admm_gapw_env%admm_kind_set, dft_control, para_env)
382 mpga(1:nsev, 1:1) => matrix_px1_admm(1:nsev)
383 CALL get_admm_env(admm_env, sab_aux_fit=sab_aux_fit)
384 CALL calculate_rho_atom_coeff(qs_env, mpga, local_rho_set_admm%rho_atom_set, &
385 admm_env%admm_gapw_env%admm_kind_set, &
386 admm_env%admm_gapw_env%oce, sab_aux_fit, para_env)
387 CALL prepare_gapw_den(qs_env, local_rho_set_admm, do_rho0=.false., &
388 kind_set_external=admm_env%admm_gapw_env%admm_kind_set)
389 !
390 CALL local_rho_set_create(local_rho_set_f_admm)
391 CALL allocate_rho_atom_internals(local_rho_set_f_admm%rho_atom_set, atomic_kind_set, &
392 admm_env%admm_gapw_env%admm_kind_set, dft_control, para_env)
393 CALL calculate_rho_atom_coeff(qs_env, mpga, local_rho_set_f_admm%rho_atom_set, &
394 admm_env%admm_gapw_env%admm_kind_set, &
395 admm_env%admm_gapw_env%oce, sab_aux_fit, para_env)
396 CALL prepare_gapw_den(qs_env, local_rho_set_f_admm, do_rho0=.false., &
397 kind_set_external=admm_env%admm_gapw_env%admm_kind_set)
398 !
399 CALL local_rho_set_create(local_rho_set_g_admm)
400 CALL allocate_rho_atom_internals(local_rho_set_g_admm%rho_atom_set, atomic_kind_set, &
401 admm_env%admm_gapw_env%admm_kind_set, dft_control, para_env)
402 CALL calculate_rho_atom_coeff(qs_env, mpga, local_rho_set_g_admm%rho_atom_set, &
403 admm_env%admm_gapw_env%admm_kind_set, &
404 admm_env%admm_gapw_env%oce, sab_aux_fit, para_env)
405 CALL prepare_gapw_den(qs_env, local_rho_set_g_admm, do_rho0=.false., &
406 kind_set_external=admm_env%admm_gapw_env%admm_kind_set)
407 END IF
408 END IF
409 END IF
410 END IF
411 !
412 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
413 poisson_env=poisson_env)
414
415 ALLOCATE (rhox_r(nsev), rhox_g(nsev))
416 DO ispin = 1, SIZE(evect, 1)
417 CALL auxbas_pw_pool%create_pw(rhox_r(ispin))
418 CALL auxbas_pw_pool%create_pw(rhox_g(ispin))
419 END DO
420 CALL auxbas_pw_pool%create_pw(rhox_tot_gspace)
421
422 CALL pw_zero(rhox_tot_gspace)
423 DO ispin = 1, nsev
424 ! Calculate gridpoint values of the density associated to 2*matrix_px1 = C*X^T + X*C^T
425 IF (nspins == 2) CALL dbcsr_scale(matrix_px1(ispin)%matrix, 2.0_dp)
426 CALL calculate_rho_elec(ks_env=ks_env, matrix_p=matrix_px1(ispin)%matrix, &
427 rho=rhox_r(ispin), rho_gspace=rhox_g(ispin), &
428 soft_valid=gapw)
429 ! rhox_tot_gspace contains the values on the grid points of rhox = sum_munu 4D^X_munu*mu(r)*nu(r)
430 CALL pw_axpy(rhox_g(ispin), rhox_tot_gspace)
431 ! Recover matrix_px1 = (C*X^T + X*C^T)/2
432 IF (nspins == 2) CALL dbcsr_scale(matrix_px1(ispin)%matrix, 0.5_dp)
433 END DO
434
435 IF (gapw_xc) THEN
436 ALLOCATE (rhoxx_r(nsev), rhoxx_g(nsev))
437 DO ispin = 1, nsev
438 CALL auxbas_pw_pool%create_pw(rhoxx_r(ispin))
439 CALL auxbas_pw_pool%create_pw(rhoxx_g(ispin))
440 END DO
441 DO ispin = 1, nsev
442 IF (nspins == 2) CALL dbcsr_scale(matrix_px1(ispin)%matrix, 2.0_dp)
443 CALL calculate_rho_elec(ks_env=ks_env, matrix_p=matrix_px1(ispin)%matrix, &
444 rho=rhoxx_r(ispin), rho_gspace=rhoxx_g(ispin), &
445 soft_valid=gapw_xc)
446 IF (nspins == 2) CALL dbcsr_scale(matrix_px1(ispin)%matrix, 0.5_dp)
447 END DO
448 END IF
449
450 CALL get_qs_env(qs_env, matrix_s=matrix_s, force=force)
451
452 IF (.NOT. (is_rks_triplets .OR. do_sf)) THEN
453 CALL auxbas_pw_pool%create_pw(xv_hartree_rspace)
454 CALL auxbas_pw_pool%create_pw(xv_hartree_gspace)
455 ! calculate associated hartree potential
456 IF (gapw) THEN
457 CALL pw_axpy(local_rho_set%rho0_mpole%rho0_s_gs, rhox_tot_gspace)
458 IF (ASSOCIATED(local_rho_set%rho0_mpole%rhoz_cneo_s_gs)) THEN
459 CALL pw_axpy(local_rho_set%rho0_mpole%rhoz_cneo_s_gs, rhox_tot_gspace)
460 END IF
461 END IF
462 CALL pw_poisson_solve(poisson_env, rhox_tot_gspace, xehartree, &
463 xv_hartree_gspace)
464 CALL pw_transfer(xv_hartree_gspace, xv_hartree_rspace)
465 CALL pw_scale(xv_hartree_rspace, xv_hartree_rspace%pw_grid%dvol)
466 !
467 IF (debug_forces) fodeb(1:3) = force(1)%rho_elec(1:3, 1)
468 NULLIFY (matrix_hx)
469 CALL dbcsr_allocate_matrix_set(matrix_hx, nspins)
470 DO ispin = 1, nspins
471 ALLOCATE (matrix_hx(ispin)%matrix)
472 CALL dbcsr_create(matrix_hx(ispin)%matrix, template=matrix_s(1)%matrix)
473 CALL dbcsr_copy(matrix_hx(ispin)%matrix, matrix_s(1)%matrix)
474 CALL dbcsr_set(matrix_hx(ispin)%matrix, 0.0_dp)
475 CALL integrate_v_rspace(qs_env=qs_env, v_rspace=xv_hartree_rspace, &
476 pmat=matrix_px1(ispin), hmat=matrix_hx(ispin), &
477 gapw=gapw, calculate_forces=.true.)
478 END DO
479 IF (debug_forces) THEN
480 fodeb(1:3) = force(1)%rho_elec(1:3, 1) - fodeb(1:3)
481 CALL para_env%sum(fodeb)
482 IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Dx*dKh[Dx] ", fodeb
483 END IF
484 IF (gapw) THEN
485 IF (debug_forces) fodeb(1:3) = force(1)%g0s_Vh_elec(1:3, 1)
486 CALL vh_1c_gg_integrals(qs_env, eh1c, hartree_local%ecoul_1c, local_rho_set, para_env, tddft=.true., &
487 core_2nd=.true.)
488 IF (nspins == 1) THEN
489 kval = 1.0_dp
490 ELSE
491 kval = 0.5_dp
492 END IF
493 CALL integrate_vhg0_rspace(qs_env, xv_hartree_rspace, para_env, calculate_forces=.true., &
494 local_rho_set=local_rho_set, kforce=kval)
495 IF (debug_forces) THEN
496 fodeb(1:3) = force(1)%g0s_Vh_elec(1:3, 1) - fodeb(1:3)
497 CALL para_env%sum(fodeb)
498 IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Dx*dKh[Dx]PAWg0", fodeb
499 END IF
500 IF (debug_forces) fodeb(1:3) = force(1)%Vhxc_atom(1:3, 1)
501 CALL update_ks_atom(qs_env, matrix_hx, matrix_px1, forces=.true., &
502 rho_atom_external=local_rho_set%rho_atom_set)
503 IF (debug_forces) THEN
504 fodeb(1:3) = force(1)%Vhxc_atom(1:3, 1) - fodeb(1:3)
505 CALL para_env%sum(fodeb)
506 IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Dx*dKh[Dx]PAW", fodeb
507 END IF
508 END IF
509 END IF
510
511 ! XC
512 IF (full_kernel%do_exck) THEN
513 cpabort("NYA")
514 END IF
515 NULLIFY (fxc_rho, fxc_tau, gxc_rho, gxc_tau)
516 xc_section => full_kernel%xc_section
517 CALL section_vals_val_get(xc_section, "XC_FUNCTIONAL%_SECTION_PARAMETERS_", &
518 i_val=myfun)
519 IF (.NOT. ((myfun == xc_none) .OR. (tddfpt_control%spinflip == tddfpt_sf_col))) THEN
520 SELECT CASE (ex_env%xc_kernel_method)
521 CASE (xc_kernel_method_best)
522 do_analytic = .true.
523 do_numeric = .true.
524 CASE (xc_kernel_method_analytic)
525 do_analytic = .true.
526 do_numeric = .false.
527 CASE (xc_kernel_method_numeric)
528 do_analytic = .false.
529 do_numeric = .true.
530 CASE DEFAULT
531 cpabort("invalid xc_kernel_method")
532 END SELECT
533 order = ex_env%diff_order
534 eps_delta = ex_env%eps_delta_rho
535
536 IF (gapw_xc) THEN
537 CALL get_qs_env(qs_env=qs_env, ks_env=ks_env, rho_xc=rho)
538 ELSE
539 CALL get_qs_env(qs_env=qs_env, ks_env=ks_env, rho=rho)
540 END IF
541 CALL qs_rho_get(rho, rho_ao=matrix_p)
542 NULLIFY (rhox)
543 ALLOCATE (rhox)
544 ! Create rhox object to collect all information on matrix_px1, including its values on the
545 ! grid points
546 CALL qs_rho_create(rhox)
547 IF (gapw_xc) THEN
548 CALL qs_rho_set(rho_struct=rhox, rho_ao=matrix_px1, rho_r=rhoxx_r, rho_g=rhoxx_g, &
549 rho_r_valid=.true., rho_g_valid=.true.)
550 ELSE
551 CALL qs_rho_set(rho_struct=rhox, rho_ao=matrix_px1, rho_r=rhox_r, rho_g=rhox_g, &
552 rho_r_valid=.true., rho_g_valid=.true.)
553 END IF
554 ! Calculate the exchange-correlation kernel derivative contribution, notice that for open-shell
555 ! rhox_r contains a factor of 2!
556 IF (do_analytic .AND. .NOT. do_numeric) THEN
557 IF (.NOT. do_sf) THEN
558 cpabort("Analytic 3rd EXC derivatives not available")
559 ELSE !TODO
560 CALL get_qs_env(qs_env, xcint_weights=weights)
561 CALL qs_fgxc_analytic(rho, rhox, xc_section, weights, auxbas_pw_pool, &
562 fxc_rho, fxc_tau, gxc_rho, gxc_tau, spinflip=do_sf)
563 END IF
564 ELSEIF (do_numeric) THEN
565 IF (do_analytic) THEN
566 CALL qs_fgxc_gdiff(ks_env, rho, rhox, xc_section, order, eps_delta, is_rks_triplets, &
567 weights, fxc_rho, fxc_tau, gxc_rho, gxc_tau, spinflip=do_sf)
568 ELSE
569 CALL qs_fgxc_create(ks_env, rho, rhox, xc_section, order, is_rks_triplets, &
570 fxc_rho, fxc_tau, gxc_rho, gxc_tau)
571 END IF
572 ELSE
573 cpabort("FHXC forces analytic/numeric")
574 END IF
575
576 IF (nspins == 2) THEN
577 DO ispin = 1, nspins
578 CALL pw_scale(gxc_rho(ispin), 0.5_dp)
579 IF (ASSOCIATED(gxc_tau)) CALL pw_scale(gxc_tau(ispin), 0.5_dp)
580 END DO
581 END IF
582 IF (gapw .OR. gapw_xc) THEN
583 IF (do_analytic .AND. .NOT. do_numeric) THEN
584 cpabort("Analytic 3rd EXC derivatives not available")
585 ELSEIF (do_numeric) THEN
586 IF (do_analytic) THEN
587 CALL gfxc_atom_diff(qs_env, ex_env%local_rho_set%rho_atom_set, &
588 local_rho_set_f%rho_atom_set, local_rho_set_g%rho_atom_set, &
589 qs_kind_set, xc_section, is_rks_triplets, order, eps_delta)
590 ELSE
591 CALL calculate_gfxc_atom(qs_env, ex_env%local_rho_set%rho_atom_set, &
592 local_rho_set_f%rho_atom_set, local_rho_set_g%rho_atom_set, &
593 qs_kind_set, xc_section, is_rks_triplets, order)
594 END IF
595 ELSE
596 cpabort("FHXC forces analytic/numeric")
597 END IF
598 END IF
599
600 IF (debug_forces) fodeb(1:3) = force(1)%rho_elec(1:3, 1)
601 NULLIFY (matrix_fx)
602 CALL dbcsr_allocate_matrix_set(matrix_fx, SIZE(fxc_rho))
603 DO ispin = 1, SIZE(fxc_rho, 1)
604 ALLOCATE (matrix_fx(ispin)%matrix)
605 CALL dbcsr_create(matrix_fx(ispin)%matrix, template=matrix_s(1)%matrix)
606 CALL dbcsr_copy(matrix_fx(ispin)%matrix, matrix_s(1)%matrix)
607 CALL dbcsr_set(matrix_fx(ispin)%matrix, 0.0_dp)
608 CALL pw_scale(fxc_rho(ispin), fxc_rho(ispin)%pw_grid%dvol)
609 ! Calculate 2sum_sigmatau<munu|fxc|sigmatau>D^X_sigmatau
610 ! fxc_rho here containes a factor of 2
611 CALL integrate_v_rspace(qs_env=qs_env, v_rspace=fxc_rho(ispin), &
612 pmat=matrix_px1(ispin), hmat=matrix_fx(ispin), &
613 gapw=(gapw .OR. gapw_xc), calculate_forces=.true.)
614 END DO
615 IF (debug_forces) THEN
616 fodeb(1:3) = force(1)%rho_elec(1:3, 1) - fodeb(1:3)
617 CALL para_env%sum(fodeb)
618 IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Dx*dfxc[Dx] ", fodeb
619 END IF
620
621 IF (debug_forces) fodeb(1:3) = force(1)%rho_elec(1:3, 1)
622 NULLIFY (matrix_gx)
623 CALL dbcsr_allocate_matrix_set(matrix_gx, nspins)
624 ! Calculate exchange-correlation kernel derivative 2<D^X D^X|gxc|mu nu>
625 ! gxc comes with a factor of 4, so a factor of 1/2 is introduced
626 DO ispin = 1, nspins
627 ALLOCATE (matrix_gx(ispin)%matrix)
628 CALL dbcsr_create(matrix_gx(ispin)%matrix, template=matrix_s(1)%matrix)
629 CALL dbcsr_copy(matrix_gx(ispin)%matrix, matrix_s(1)%matrix)
630 CALL dbcsr_set(matrix_gx(ispin)%matrix, 0.0_dp)
631 CALL pw_scale(gxc_rho(ispin), gxc_rho(ispin)%pw_grid%dvol)
632 CALL pw_scale(gxc_rho(ispin), 0.5_dp)
633 CALL integrate_v_rspace(qs_env=qs_env, v_rspace=gxc_rho(ispin), &
634 pmat=matrix_p(ispin), hmat=matrix_gx(ispin), &
635 gapw=(gapw .OR. gapw_xc), calculate_forces=.true.)
636 CALL dbcsr_scale(matrix_gx(ispin)%matrix, 2.0_dp)
637 END DO
638 IF (debug_forces) THEN
639 fodeb(1:3) = force(1)%rho_elec(1:3, 1) - fodeb(1:3)
640 CALL para_env%sum(fodeb)
641 IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Dx*dgxc[Dx]", fodeb
642 END IF
643 CALL qs_fgxc_release(ks_env, fxc_rho, fxc_tau, gxc_rho, gxc_tau)
644
645 ! grid weight contribution to forces
646 IF (debug_forces) fodeb(1:3) = force(1)%rho_elec(1:3, 1)
647 CALL accint_weight_force(qs_env, rho, rhox, 2, xc_section, is_rks_triplets)
648 IF (debug_forces) THEN
649 fodeb(1:3) = force(1)%rho_elec(1:3, 1) - fodeb(1:3)
650 CALL para_env%sum(fodeb)
651 IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Dx*fxc[Dx]*dw", fodeb
652 END IF
653
654 ! Well, this is a hack :-(
655 ! When qs_rho_set() was called on rhox it assumed ownership of the passed arrays.
656 ! However, these arrays actually belong to ex_env. Hence, we can not call qs_rho_release()
657 ! because this would release the arrays. Instead we're simply going to deallocate rhox.
658 DEALLOCATE (rhox)
659
660 IF (gapw .OR. gapw_xc) THEN
661 IF (debug_forces) fodeb(1:3) = force(1)%Vhxc_atom(1:3, 1)
662 CALL update_ks_atom(qs_env, matrix_fx, matrix_px1, forces=.true., tddft=.true., &
663 rho_atom_external=local_rho_set_f%rho_atom_set, &
664 kintegral=1.0_dp, kforce=1.0_dp)
665 IF (debug_forces) THEN
666 fodeb(1:3) = force(1)%Vhxc_atom(1:3, 1) - fodeb(1:3)
667 CALL para_env%sum(fodeb)
668 IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Dx*dfxc[Dx]PAW ", fodeb
669 END IF
670 IF (debug_forces) fodeb(1:3) = force(1)%Vhxc_atom(1:3, 1)
671 IF (nspins == 1) THEN
672 CALL update_ks_atom(qs_env, matrix_gx, matrix_p, forces=.true., tddft=.true., &
673 rho_atom_external=local_rho_set_g%rho_atom_set, &
674 kscale=0.5_dp)
675 ELSE
676 CALL update_ks_atom(qs_env, matrix_gx, matrix_p, forces=.true., &
677 rho_atom_external=local_rho_set_g%rho_atom_set, &
678 kintegral=0.5_dp, kforce=0.25_dp)
679 END IF
680 IF (debug_forces) THEN
681 fodeb(1:3) = force(1)%Vhxc_atom(1:3, 1) - fodeb(1:3)
682 CALL para_env%sum(fodeb)
683 IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Dx*dgxc[Dx]PAW ", fodeb
684 END IF
685 END IF
686 END IF
687
688 ! ADMM XC correction Exc[rho_admm]
689 IF (do_admm .AND. tddfpt_control%admm_xc_correction .AND. (tddfpt_control%spinflip /= tddfpt_sf_col)) THEN
690 IF (admm_env%aux_exch_func == do_admm_aux_exch_func_none) THEN
691 ! nothing to do
692 ELSE
693 IF (.NOT. tddfpt_control%admm_symm) THEN
694 CALL cp_warn(__location__, "Forces need symmetric ADMM kernel corrections")
695 cpabort("ADMM KERNEL CORRECTION")
696 END IF
697 xc_section => admm_env%xc_section_aux
698 CALL get_admm_env(admm_env, rho_aux_fit=rho_aux_fit, matrix_s_aux_fit=matrix_s_aux_fit, &
699 task_list_aux_fit=task_list)
700 basis_type = "AUX_FIT"
701 IF (admm_env%do_gapw) THEN
702 basis_type = "AUX_FIT_SOFT"
703 task_list => admm_env%admm_gapw_env%task_list
704 END IF
705 !
706 NULLIFY (mfx, mgx)
707 CALL dbcsr_allocate_matrix_set(mfx, nsev)
708 CALL dbcsr_allocate_matrix_set(mgx, nspins)
709 DO ispin = 1, nsev
710 ALLOCATE (mfx(ispin)%matrix)
711 CALL dbcsr_create(mfx(ispin)%matrix, template=matrix_s_aux_fit(1)%matrix)
712 CALL dbcsr_copy(mfx(ispin)%matrix, matrix_s_aux_fit(1)%matrix)
713 CALL dbcsr_set(mfx(ispin)%matrix, 0.0_dp)
714 END DO
715 DO ispin = 1, nspins
716 ALLOCATE (mgx(ispin)%matrix)
717 CALL dbcsr_create(mgx(ispin)%matrix, template=matrix_s_aux_fit(1)%matrix)
718 CALL dbcsr_copy(mgx(ispin)%matrix, matrix_s_aux_fit(1)%matrix)
719 CALL dbcsr_set(mgx(ispin)%matrix, 0.0_dp)
720 END DO
721
722 ! ADMM density and response density
723 NULLIFY (rho_g_aux, rho_r_aux, rhox_g_aux, rhox_r_aux)
724 CALL qs_rho_get(rho_aux_fit, rho_r=rho_r_aux, rho_g=rho_g_aux)
725 CALL qs_rho_get(rho_aux_fit, rho_ao=matrix_p_admm)
726 ! rhox_aux
727 ALLOCATE (rhox_r_aux(nsev), rhox_g_aux(nsev))
728 DO ispin = 1, nsev
729 CALL auxbas_pw_pool%create_pw(rhox_r_aux(ispin))
730 CALL auxbas_pw_pool%create_pw(rhox_g_aux(ispin))
731 END DO
732 DO ispin = 1, nsev
733 CALL calculate_rho_elec(ks_env=ks_env, matrix_p=matrix_px1_admm(ispin)%matrix, &
734 rho=rhox_r_aux(ispin), rho_gspace=rhox_g_aux(ispin), &
735 basis_type=basis_type, &
736 task_list_external=task_list)
737 END DO
738 !
739 NULLIFY (rhox_aux)
740 ALLOCATE (rhox_aux)
741 CALL qs_rho_create(rhox_aux)
742 CALL qs_rho_set(rho_struct=rhox_aux, rho_ao=matrix_px1_admm, &
743 rho_r=rhox_r_aux, rho_g=rhox_g_aux, &
744 rho_r_valid=.true., rho_g_valid=.true.)
745 IF (do_analytic .AND. .NOT. do_numeric) THEN
746 cpabort("Analytic 3rd derivatives of EXC not available")
747 ELSEIF (do_numeric) THEN
748 IF (do_analytic) THEN
749 CALL qs_fgxc_gdiff(ks_env, rho_aux_fit, rhox_aux, xc_section, order, eps_delta, &
750 is_rks_triplets, weights, fxc_rho, fxc_tau, gxc_rho, gxc_tau)
751 ELSE
752 CALL qs_fgxc_create(ks_env, rho_aux_fit, rhox_aux, xc_section, &
753 order, is_rks_triplets, fxc_rho, fxc_tau, gxc_rho, gxc_tau)
754 END IF
755 ELSE
756 cpabort("FHXC forces analytic/numeric")
757 END IF
758
759 ! grid weight contribution to forces ADMM XC correction term
760 IF (debug_forces) fodeb(1:3) = force(1)%rho_elec(1:3, 1)
761 !
762 CALL accint_weight_force(qs_env, rho_aux_fit, rhox_aux, 2, xc_section, is_rks_triplets)
763 !
764 IF (debug_forces) THEN
765 fodeb(1:3) = force(1)%rho_elec(1:3, 1) - fodeb(1:3)
766 CALL para_env%sum(fodeb)
767 IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Dx_admm*fxc[Dx_admm]*dw", fodeb
768 END IF
769
770 ! Well, this is a hack :-(
771 ! When qs_rho_set() was called on rhox_aux it assumed ownership of the passed arrays.
772 ! However, these arrays actually belong to ex_env. Hence, we can not call qs_rho_release()
773 ! because this would release the arrays. Instead we're simply going to deallocate rhox_aux.
774 DEALLOCATE (rhox_aux)
775
776 DO ispin = 1, nsev
777 CALL auxbas_pw_pool%give_back_pw(rhox_r_aux(ispin))
778 CALL auxbas_pw_pool%give_back_pw(rhox_g_aux(ispin))
779 END DO
780 DEALLOCATE (rhox_r_aux, rhox_g_aux)
781 fscal = 1.0_dp
782 IF (nspins == 2) fscal = 2.0_dp
783 !
784 IF (debug_forces) fodeb(1:3) = force(1)%rho_elec(1:3, 1)
785 DO ispin = 1, nsev
786 CALL pw_scale(fxc_rho(ispin), fxc_rho(ispin)%pw_grid%dvol)
787 CALL integrate_v_rspace(qs_env=qs_env, v_rspace=fxc_rho(ispin), &
788 hmat=mfx(ispin), &
789 pmat=matrix_px1_admm(ispin), &
790 basis_type=basis_type, &
791 calculate_forces=.true., &
792 force_adm=fscal, &
793 task_list_external=task_list)
794 END DO
795 IF (debug_forces) THEN
796 fodeb(1:3) = force(1)%rho_elec(1:3, 1) - fodeb(1:3)
797 CALL para_env%sum(fodeb)
798 IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Dx*dfxc[Dx]ADMM", fodeb
799 END IF
800
801 IF (debug_forces) fodeb(1:3) = force(1)%rho_elec(1:3, 1)
802 DO ispin = 1, nsev
803 CALL pw_scale(gxc_rho(ispin), gxc_rho(ispin)%pw_grid%dvol)
804 CALL pw_scale(gxc_rho(ispin), 0.5_dp)
805 CALL integrate_v_rspace(qs_env=qs_env, v_rspace=gxc_rho(ispin), &
806 hmat=mgx(ispin), &
807 pmat=matrix_p_admm(ispin), &
808 basis_type=basis_type, &
809 calculate_forces=.true., &
810 force_adm=fscal, &
811 task_list_external=task_list)
812 CALL dbcsr_scale(mgx(ispin)%matrix, 2.0_dp)
813 END DO
814 IF (debug_forces) THEN
815 fodeb(1:3) = force(1)%rho_elec(1:3, 1) - fodeb(1:3)
816 CALL para_env%sum(fodeb)
817 IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Dx*dgxc[Dx]ADMM", fodeb
818 END IF
819 CALL qs_fgxc_release(ks_env, fxc_rho, fxc_tau, gxc_rho, gxc_tau)
820 !
821 IF (admm_env%do_gapw) THEN
822 CALL get_admm_env(admm_env, sab_aux_fit=sab_aux_fit)
823 rho_atom_set => admm_env%admm_gapw_env%local_rho_set%rho_atom_set
824 rho_atom_set_f => local_rho_set_f_admm%rho_atom_set
825 rho_atom_set_g => local_rho_set_g_admm%rho_atom_set
826
827 IF (do_analytic .AND. .NOT. do_numeric) THEN
828 cpabort("Analytic 3rd EXC derivatives not available")
829 ELSEIF (do_numeric) THEN
830 IF (do_analytic) THEN
831 CALL gfxc_atom_diff(qs_env, rho_atom_set, &
832 rho_atom_set_f, rho_atom_set_g, &
833 admm_env%admm_gapw_env%admm_kind_set, xc_section, &
834 is_rks_triplets, order, eps_delta)
835 ELSE
836 CALL calculate_gfxc_atom(qs_env, rho_atom_set, &
837 rho_atom_set_f, rho_atom_set_g, &
838 admm_env%admm_gapw_env%admm_kind_set, xc_section, &
839 is_rks_triplets, order)
840 END IF
841 ELSE
842 cpabort("FHXC forces analytic/numeric")
843 END IF
844
845 IF (debug_forces) fodeb(1:3) = force(1)%Vhxc_atom(1:3, 1)
846 IF (nspins == 1) THEN
847 CALL update_ks_atom(qs_env, mfx, matrix_px1_admm, forces=.true., &
848 rho_atom_external=rho_atom_set_f, &
849 kind_set_external=admm_env%admm_gapw_env%admm_kind_set, &
850 oce_external=admm_env%admm_gapw_env%oce, sab_external=sab_aux_fit, &
851 kintegral=2.0_dp, kforce=0.5_dp)
852 ELSE
853 CALL update_ks_atom(qs_env, mfx, matrix_px1_admm, forces=.true., &
854 rho_atom_external=rho_atom_set_f, &
855 kind_set_external=admm_env%admm_gapw_env%admm_kind_set, &
856 oce_external=admm_env%admm_gapw_env%oce, sab_external=sab_aux_fit, &
857 kintegral=2.0_dp, kforce=1.0_dp)
858 END IF
859 IF (debug_forces) THEN
860 fodeb(1:3) = force(1)%Vhxc_atom(1:3, 1) - fodeb(1:3)
861 CALL para_env%sum(fodeb)
862 IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Dx*dfxc[Dx]ADMM-PAW ", fodeb
863 END IF
864 IF (debug_forces) fodeb(1:3) = force(1)%Vhxc_atom(1:3, 1)
865 IF (nspins == 1) THEN
866 CALL update_ks_atom(qs_env, mgx, matrix_p, forces=.true., &
867 rho_atom_external=rho_atom_set_g, &
868 kind_set_external=admm_env%admm_gapw_env%admm_kind_set, &
869 oce_external=admm_env%admm_gapw_env%oce, sab_external=sab_aux_fit, &
870 kintegral=1.0_dp, kforce=0.5_dp)
871 ELSE
872 CALL update_ks_atom(qs_env, mgx, matrix_p, forces=.true., &
873 rho_atom_external=rho_atom_set_g, &
874 kind_set_external=admm_env%admm_gapw_env%admm_kind_set, &
875 oce_external=admm_env%admm_gapw_env%oce, sab_external=sab_aux_fit, &
876 kintegral=1.0_dp, kforce=1.0_dp)
877 END IF
878 IF (debug_forces) THEN
879 fodeb(1:3) = force(1)%Vhxc_atom(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*dgxc[Dx]ADMM-PAW ", fodeb
882 END IF
883 END IF
884 !
885 ! A' fx A - Forces
886 !
887 IF (debug_forces) fodeb(1:3) = force(1)%overlap_admm(1:3, 1)
888 fval = 2.0_dp*real(nspins, kind=dp)
889 CALL admm_projection_derivative(qs_env, mfx, matrix_px1, fval)
890 IF (debug_forces) THEN
891 fodeb(1:3) = force(1)%overlap_admm(1:3, 1) - fodeb(1:3)
892 CALL para_env%sum(fodeb)
893 IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: P*dfXC(P)*S' ", fodeb
894 END IF
895 IF (debug_forces) fodeb(1:3) = force(1)%overlap_admm(1:3, 1)
896 fval = 2.0_dp*real(nspins, kind=dp)
897 CALL admm_projection_derivative(qs_env, mgx, matrix_p, fval)
898 IF (debug_forces) THEN
899 fodeb(1:3) = force(1)%overlap_admm(1:3, 1) - fodeb(1:3)
900 CALL para_env%sum(fodeb)
901 IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: P*dgXC(P)*S' ", fodeb
902 END IF
903 !
904 ! Add ADMM fx/gx to the full basis fx/gx
905 fscal = 1.0_dp
906 IF (nspins == 2) fscal = 2.0_dp
907 nao = admm_env%nao_orb
908 nao_aux = admm_env%nao_aux_fit
909 ALLOCATE (dbwork)
910 CALL dbcsr_create(dbwork, template=matrix_fx(1)%matrix)
911 DO ispin = 1, nsev
912 ! fx
913 CALL cp_dbcsr_sm_fm_multiply(mfx(ispin)%matrix, admm_env%A, &
914 admm_env%work_aux_orb, nao)
915 CALL parallel_gemm('T', 'N', nao, nao, nao_aux, &
916 1.0_dp, admm_env%A, admm_env%work_aux_orb, 0.0_dp, &
917 admm_env%work_orb_orb)
918 CALL dbcsr_copy(dbwork, matrix_fx(1)%matrix)
919 CALL dbcsr_set(dbwork, 0.0_dp)
920 CALL copy_fm_to_dbcsr(admm_env%work_orb_orb, dbwork, keep_sparsity=.true.)
921 CALL dbcsr_add(matrix_fx(ispin)%matrix, dbwork, 1.0_dp, fscal)
922 ! gx
923 CALL cp_dbcsr_sm_fm_multiply(mgx(ispin)%matrix, admm_env%A, &
924 admm_env%work_aux_orb, nao)
925 CALL parallel_gemm('T', 'N', nao, nao, nao_aux, &
926 1.0_dp, admm_env%A, admm_env%work_aux_orb, 0.0_dp, &
927 admm_env%work_orb_orb)
928 CALL dbcsr_set(dbwork, 0.0_dp)
929 CALL copy_fm_to_dbcsr(admm_env%work_orb_orb, dbwork, keep_sparsity=.true.)
930 CALL dbcsr_add(matrix_gx(ispin)%matrix, dbwork, 1.0_dp, fscal)
931 END DO
932 CALL dbcsr_release(dbwork)
933 DEALLOCATE (dbwork)
934 CALL dbcsr_deallocate_matrix_set(mfx)
935 CALL dbcsr_deallocate_matrix_set(mgx)
936
937 END IF
938 END IF
939
940 DO ispin = 1, nsev
941 CALL auxbas_pw_pool%give_back_pw(rhox_r(ispin))
942 CALL auxbas_pw_pool%give_back_pw(rhox_g(ispin))
943 END DO
944 DEALLOCATE (rhox_r, rhox_g)
945 CALL auxbas_pw_pool%give_back_pw(rhox_tot_gspace)
946 IF (gapw_xc) THEN
947 DO ispin = 1, nsev
948 CALL auxbas_pw_pool%give_back_pw(rhoxx_r(ispin))
949 CALL auxbas_pw_pool%give_back_pw(rhoxx_g(ispin))
950 END DO
951 DEALLOCATE (rhoxx_r, rhoxx_g)
952 END IF
953 IF (.NOT. (is_rks_triplets .OR. do_sf)) THEN
954 CALL auxbas_pw_pool%give_back_pw(xv_hartree_rspace)
955 CALL auxbas_pw_pool%give_back_pw(xv_hartree_gspace)
956 END IF
957
958 ! HFX
959 IF (do_hfx) THEN
960 NULLIFY (matrix_hfx, matrix_hfx_asymm)
961 CALL dbcsr_allocate_matrix_set(matrix_hfx, nsev)
962 CALL dbcsr_allocate_matrix_set(matrix_hfx_asymm, nsev)
963 DO ispin = 1, nsev
964 ALLOCATE (matrix_hfx(ispin)%matrix)
965 CALL dbcsr_create(matrix_hfx(ispin)%matrix, template=matrix_s(1)%matrix)
966 CALL dbcsr_copy(matrix_hfx(ispin)%matrix, matrix_s(1)%matrix)
967 CALL dbcsr_set(matrix_hfx(ispin)%matrix, 0.0_dp)
968
969 ALLOCATE (matrix_hfx_asymm(ispin)%matrix)
970 CALL dbcsr_create(matrix_hfx_asymm(ispin)%matrix, template=matrix_s(1)%matrix, &
971 matrix_type=dbcsr_type_antisymmetric)
972 CALL dbcsr_complete_redistribute(matrix_hfx(ispin)%matrix, matrix_hfx_asymm(ispin)%matrix)
973 END DO
974 !
975 xc_section => full_kernel%xc_section
976 hfx_section => section_vals_get_subs_vals(xc_section, "HF")
977 CALL section_vals_get(hfx_section, n_repetition=n_rep_hf)
978 cpassert(n_rep_hf == 1)
979 CALL section_vals_val_get(hfx_section, "TREAT_LSD_IN_CORE", l_val=hfx_treat_lsd_in_core, &
980 i_rep_section=1)
981 mspin = 1
982 IF (hfx_treat_lsd_in_core) mspin = nsev
983 !
984 CALL get_qs_env(qs_env=qs_env, x_data=x_data, s_mstruct_changed=s_mstruct_changed)
985 distribute_fock_matrix = .true.
986 !
987 IF (do_admm) THEN
988 CALL get_admm_env(qs_env%admm_env, matrix_s_aux_fit=matrix_s_aux_fit)
989 NULLIFY (matrix_hfx_admm, matrix_hfx_admm_asymm)
990 CALL dbcsr_allocate_matrix_set(matrix_hfx_admm, nsev)
991 CALL dbcsr_allocate_matrix_set(matrix_hfx_admm_asymm, nsev)
992 DO ispin = 1, nsev
993 ALLOCATE (matrix_hfx_admm(ispin)%matrix)
994 CALL dbcsr_create(matrix_hfx_admm(ispin)%matrix, template=matrix_s_aux_fit(1)%matrix)
995 CALL dbcsr_copy(matrix_hfx_admm(ispin)%matrix, matrix_s_aux_fit(1)%matrix)
996 CALL dbcsr_set(matrix_hfx_admm(ispin)%matrix, 0.0_dp)
997
998 ALLOCATE (matrix_hfx_admm_asymm(ispin)%matrix)
999 CALL dbcsr_create(matrix_hfx_admm_asymm(ispin)%matrix, template=matrix_s_aux_fit(1)%matrix, &
1000 matrix_type=dbcsr_type_antisymmetric)
1001 CALL dbcsr_complete_redistribute(matrix_hfx_admm(ispin)%matrix, matrix_hfx_admm_asymm(ispin)%matrix)
1002 END DO
1003 !
1004 NULLIFY (mpe, mhe)
1005 ALLOCATE (mpe(nsev, 1), mhe(nsev, 1))
1006 DO ispin = 1, nsev
1007 mhe(ispin, 1)%matrix => matrix_hfx_admm(ispin)%matrix
1008 mpe(ispin, 1)%matrix => matrix_px1_admm(ispin)%matrix
1009 END DO
1010 IF (x_data(1, 1)%do_hfx_ri) THEN
1011 eh1 = 0.0_dp
1012 CALL hfx_ri_update_ks(qs_env, x_data(1, 1)%ri_data, mhe, eh1, rho_ao=mpe, &
1013 geometry_did_change=s_mstruct_changed, nspins=nspins, &
1014 hf_fraction=x_data(1, 1)%general_parameter%fraction)
1015 ELSE
1016 DO ispin = 1, mspin
1017 eh1 = 0.0
1018 CALL integrate_four_center(qs_env, x_data, mhe, eh1, mpe, hfx_section, &
1019 para_env, s_mstruct_changed, 1, distribute_fock_matrix, &
1020 ispin=ispin, nspins=nsev)
1021 END DO
1022 END IF
1023 !anti-symmetric density
1024 DO ispin = 1, nsev
1025 mhe(ispin, 1)%matrix => matrix_hfx_admm_asymm(ispin)%matrix
1026 mpe(ispin, 1)%matrix => matrix_px1_admm_asymm(ispin)%matrix
1027 END DO
1028 IF (x_data(1, 1)%do_hfx_ri) THEN
1029 eh1 = 0.0_dp
1030 CALL hfx_ri_update_ks(qs_env, x_data(1, 1)%ri_data, mhe, eh1, rho_ao=mpe, &
1031 geometry_did_change=s_mstruct_changed, nspins=nspins, &
1032 hf_fraction=x_data(1, 1)%general_parameter%fraction)
1033 ELSE
1034 DO ispin = 1, mspin
1035 eh1 = 0.0
1036 CALL integrate_four_center(qs_env, x_data, mhe, eh1, mpe, hfx_section, &
1037 para_env, s_mstruct_changed, 1, distribute_fock_matrix, &
1038 ispin=ispin, nspins=nsev)
1039 END DO
1040 END IF
1041 !
1042 nao = admm_env%nao_orb
1043 nao_aux = admm_env%nao_aux_fit
1044 ALLOCATE (dbwork, dbwork_asymm)
1045 CALL dbcsr_create(dbwork, template=matrix_hfx(1)%matrix)
1046 CALL dbcsr_create(dbwork_asymm, template=matrix_hfx(1)%matrix, matrix_type=dbcsr_type_antisymmetric)
1047 DO ispin = 1, nsev
1048 CALL cp_dbcsr_sm_fm_multiply(matrix_hfx_admm(ispin)%matrix, admm_env%A, &
1049 admm_env%work_aux_orb, nao)
1050 CALL parallel_gemm('T', 'N', nao, nao, nao_aux, &
1051 1.0_dp, admm_env%A, admm_env%work_aux_orb, 0.0_dp, &
1052 admm_env%work_orb_orb)
1053 CALL dbcsr_copy(dbwork, matrix_hfx(1)%matrix)
1054 CALL dbcsr_set(dbwork, 0.0_dp)
1055 CALL copy_fm_to_dbcsr(admm_env%work_orb_orb, dbwork, keep_sparsity=.true.)
1056 CALL dbcsr_add(matrix_hfx(ispin)%matrix, dbwork, 1.0_dp, 1.0_dp)
1057 !anti-symmetric case
1058 CALL cp_dbcsr_sm_fm_multiply(matrix_hfx_admm_asymm(ispin)%matrix, admm_env%A, &
1059 admm_env%work_aux_orb, nao)
1060 CALL parallel_gemm('T', 'N', nao, nao, nao_aux, &
1061 1.0_dp, admm_env%A, admm_env%work_aux_orb, 0.0_dp, &
1062 admm_env%work_orb_orb)
1063 CALL dbcsr_copy(dbwork_asymm, matrix_hfx_asymm(1)%matrix)
1064 CALL dbcsr_set(dbwork_asymm, 0.0_dp)
1065 CALL copy_fm_to_dbcsr(admm_env%work_orb_orb, dbwork_asymm, keep_sparsity=.true.)
1066 CALL dbcsr_add(matrix_hfx_asymm(ispin)%matrix, dbwork_asymm, 1.0_dp, 1.0_dp)
1067 END DO
1068 CALL dbcsr_release(dbwork)
1069 CALL dbcsr_release(dbwork_asymm)
1070 DEALLOCATE (dbwork, dbwork_asymm)
1071 ! forces
1072 ! ADMM Projection force
1073 IF (debug_forces) fodeb(1:3) = force(1)%overlap_admm(1:3, 1)
1074 fval = 4.0_dp*real(nspins, kind=dp)*0.5_dp !0.5 for symm/anti-symm
1075 CALL admm_projection_derivative(qs_env, matrix_hfx_admm, matrix_px1, fval)
1076 CALL admm_projection_derivative(qs_env, matrix_hfx_admm_asymm, matrix_px1_asymm, fval)
1077 IF (debug_forces) THEN
1078 fodeb(1:3) = force(1)%overlap_admm(1:3, 1) - fodeb(1:3)
1079 CALL para_env%sum(fodeb)
1080 IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: P*Hx(P)*S' ", fodeb
1081 END IF
1082 !
1083 use_virial = .false.
1084 NULLIFY (mdum)
1085 fval = 2.0_dp*real(nspins, kind=dp)*0.5_dp !0.5 factor because of symemtry/anti-symmetry
1086 ! For SF TDDFT integrate_four_center and derivatives_four_center routines introduce a factor of 1/2
1087 IF (do_sf) fval = fval*2.0_dp
1088 IF (debug_forces) fodeb(1:3) = force(1)%fock_4c(1:3, 1)
1089 DO ispin = 1, nsev
1090 mpe(ispin, 1)%matrix => matrix_px1_admm(ispin)%matrix
1091 END DO
1092 IF (x_data(1, 1)%do_hfx_ri) THEN
1093 CALL hfx_ri_update_forces(qs_env, x_data(1, 1)%ri_data, nspins, &
1094 x_data(1, 1)%general_parameter%fraction, &
1095 rho_ao=mpe, rho_ao_resp=mdum, &
1096 use_virial=use_virial, rescale_factor=fval)
1097 ELSE
1098 CALL derivatives_four_center(qs_env, mpe, mdum, hfx_section, para_env, 1, use_virial, &
1099 adiabatic_rescale_factor=fval, nspins=nsev)
1100 END IF
1101 DO ispin = 1, nsev
1102 mpe(ispin, 1)%matrix => matrix_px1_admm_asymm(ispin)%matrix
1103 END DO
1104 IF (x_data(1, 1)%do_hfx_ri) THEN
1105 CALL hfx_ri_update_forces(qs_env, x_data(1, 1)%ri_data, nspins, &
1106 x_data(1, 1)%general_parameter%fraction, &
1107 rho_ao=mpe, rho_ao_resp=mdum, &
1108 use_virial=use_virial, rescale_factor=fval)
1109 ELSE
1110 CALL derivatives_four_center(qs_env, mpe, mdum, hfx_section, para_env, 1, use_virial, &
1111 adiabatic_rescale_factor=fval, nspins=SIZE(mpe, 1))
1112 END IF
1113 IF (debug_forces) THEN
1114 fodeb(1:3) = force(1)%fock_4c(1:3, 1) - fodeb(1:3)
1115 CALL para_env%sum(fodeb)
1116 IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Dx*dhfx'*Dx ", fodeb
1117 END IF
1118 !
1119 DEALLOCATE (mpe, mhe)
1120 !
1121 CALL dbcsr_deallocate_matrix_set(matrix_hfx_admm)
1122 CALL dbcsr_deallocate_matrix_set(matrix_hfx_admm_asymm)
1123 ELSE
1124 NULLIFY (mpe, mhe)
1125 ALLOCATE (mpe(nsev, 1), mhe(nsev, 1))
1126 DO ispin = 1, nsev
1127 mhe(ispin, 1)%matrix => matrix_hfx(ispin)%matrix
1128 mpe(ispin, 1)%matrix => matrix_px1(ispin)%matrix
1129 END DO
1130 IF (x_data(1, 1)%do_hfx_ri) THEN
1131 eh1 = 0.0_dp
1132 CALL hfx_ri_update_ks(qs_env, x_data(1, 1)%ri_data, mhe, eh1, rho_ao=mpe, &
1133 geometry_did_change=s_mstruct_changed, nspins=nspins, &
1134 hf_fraction=x_data(1, 1)%general_parameter%fraction)
1135 ELSE
1136 DO ispin = 1, mspin
1137 eh1 = 0.0
1138 CALL integrate_four_center(qs_env, x_data, mhe, eh1, mpe, hfx_section, &
1139 para_env, s_mstruct_changed, 1, distribute_fock_matrix, &
1140 ispin=ispin, nspins=SIZE(mpe, 1))
1141 END DO
1142 END IF
1143
1144 !anti-symmetric density matrix
1145 DO ispin = 1, nsev
1146 mhe(ispin, 1)%matrix => matrix_hfx_asymm(ispin)%matrix
1147 mpe(ispin, 1)%matrix => matrix_px1_asymm(ispin)%matrix
1148 END DO
1149 IF (x_data(1, 1)%do_hfx_ri) THEN
1150 eh1 = 0.0_dp
1151 CALL hfx_ri_update_ks(qs_env, x_data(1, 1)%ri_data, mhe, eh1, rho_ao=mpe, &
1152 geometry_did_change=s_mstruct_changed, nspins=nspins, &
1153 hf_fraction=x_data(1, 1)%general_parameter%fraction)
1154 ELSE
1155 DO ispin = 1, mspin
1156 eh1 = 0.0
1157 CALL integrate_four_center(qs_env, x_data, mhe, eh1, mpe, hfx_section, &
1158 para_env, s_mstruct_changed, 1, distribute_fock_matrix, &
1159 ispin=ispin, nspins=SIZE(mpe, 1))
1160 END DO
1161 END IF
1162 ! forces
1163 use_virial = .false.
1164 NULLIFY (mdum)
1165 fval = 2.0_dp*real(nspins, kind=dp)*0.5_dp !extra 0.5 factor because of symmetry/antisymemtry
1166 ! For SF TDDFT integrate_four_center and derivatives_four_center routines introduce a factor of 1/2
1167 IF (do_sf) fval = fval*2.0_dp
1168 IF (debug_forces) fodeb(1:3) = force(1)%fock_4c(1:3, 1)
1169 DO ispin = 1, nsev
1170 mpe(ispin, 1)%matrix => matrix_px1(ispin)%matrix
1171 END DO
1172 IF (x_data(1, 1)%do_hfx_ri) THEN
1173 CALL hfx_ri_update_forces(qs_env, x_data(1, 1)%ri_data, nspins, &
1174 x_data(1, 1)%general_parameter%fraction, &
1175 rho_ao=mpe, rho_ao_resp=mdum, &
1176 use_virial=use_virial, rescale_factor=fval)
1177 ELSE
1178 CALL derivatives_four_center(qs_env, mpe, mdum, hfx_section, para_env, 1, use_virial, &
1179 adiabatic_rescale_factor=fval, nspins=SIZE(mpe, 1))
1180 END IF
1181 DO ispin = 1, nsev
1182 mpe(ispin, 1)%matrix => matrix_px1_asymm(ispin)%matrix
1183 END DO
1184 IF (x_data(1, 1)%do_hfx_ri) THEN
1185 CALL hfx_ri_update_forces(qs_env, x_data(1, 1)%ri_data, nspins, &
1186 x_data(1, 1)%general_parameter%fraction, &
1187 rho_ao=mpe, rho_ao_resp=mdum, &
1188 use_virial=use_virial, rescale_factor=fval)
1189 ELSE
1190 CALL derivatives_four_center(qs_env, mpe, mdum, hfx_section, para_env, 1, use_virial, &
1191 adiabatic_rescale_factor=fval, nspins=SIZE(mpe, 1))
1192 END IF
1193 IF (debug_forces) THEN
1194 fodeb(1:3) = force(1)%fock_4c(1:3, 1) - fodeb(1:3)
1195 CALL para_env%sum(fodeb)
1196 IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Dx*dhfx*Dx ", fodeb
1197 END IF
1198 !
1199 DEALLOCATE (mpe, mhe)
1200 END IF
1201 fval = 2.0_dp*real(nspins, kind=dp)*0.5_dp !extra 0.5 because of symm/antisymm
1202 ! For SF TDDFT integrate_four_center and derivatives_four_center routines introduce a factor of 1/2
1203 IF (do_sf) fval = fval*2.0_dp
1204 DO ispin = 1, nsev
1205 CALL dbcsr_scale(matrix_hfx(ispin)%matrix, fval)
1206 CALL dbcsr_scale(matrix_hfx_asymm(ispin)%matrix, fval)
1207 END DO
1208 END IF
1209
1210 IF (gapw .OR. gapw_xc) THEN
1211 CALL local_rho_set_release(local_rho_set)
1212 CALL local_rho_set_release(local_rho_set_f)
1213 CALL local_rho_set_release(local_rho_set_g)
1214 IF (gapw) THEN
1215 CALL hartree_local_release(hartree_local)
1216 END IF
1217 END IF
1218 IF (do_admm) THEN
1219 IF (admm_env%do_gapw) THEN
1220 IF (tddfpt_control%admm_xc_correction) THEN
1221 IF (qs_env%admm_env%aux_exch_func /= do_admm_aux_exch_func_none) THEN
1222 CALL local_rho_set_release(local_rho_set_admm)
1223 CALL local_rho_set_release(local_rho_set_f_admm)
1224 CALL local_rho_set_release(local_rho_set_g_admm)
1225 END IF
1226 END IF
1227 END IF
1228 END IF
1229
1230 ! HFX short range
1231 IF (do_hfxsr) THEN
1232 cpabort("HFXSR not implemented")
1233 END IF
1234 ! HFX long range
1235 IF (do_hfxlr) THEN
1236 cpabort("HFXLR not implemented")
1237 END IF
1238
1239 CALL get_qs_env(qs_env, sab_orb=sab_orb)
1240 NULLIFY (matrix_wx1)
1241 CALL dbcsr_allocate_matrix_set(matrix_wx1, nspins)
1242 cpmos => ex_env%cpmos
1243 focc = 2.0_dp
1244 IF (nspins == 2) focc = 1.0_dp
1245
1246 ! Initialize mos and dimensions of occupied space
1247 ! In the following comments mos is referred to as Ca and mos2 as Cb
1248 spin = 1
1249 mos => gs_mos(1)%mos_occ
1250 mosa => gs_mos(1)%mos_active
1251 norb(1) = gs_mos(1)%nmo_occ
1252 nactive(1) = gs_mos(1)%nmo_active
1253 IF (nspins == 2) THEN
1254 mos2 => gs_mos(2)%mos_occ
1255 mosa2 => gs_mos(2)%mos_active
1256 norb(2) = gs_mos(2)%nmo_occ
1257 nactive(2) = gs_mos(2)%nmo_active
1258 END IF
1259 ! Build response vector, Eq. 49, and the third term of \Lamda_munu, Eq. 51
1260 DO ispin = 1, nspins
1261
1262 IF (nactive(ispin) == norb(ispin)) THEN
1263 do_res = .false.
1264 DO ia = 1, nactive(ispin)
1265 cpassert(ia == gs_mos(ispin)%index_active(ia))
1266 END DO
1267 ELSE
1268 do_res = .true.
1269 END IF
1270
1271 ! Initialize mos and dimensions of occupied space
1272 IF (.NOT. do_sf) THEN
1273 spin = ispin
1274 mos => gs_mos(ispin)%mos_occ
1275 mos2 => gs_mos(ispin)%mos_occ
1276 mosa => gs_mos(ispin)%mos_active
1277 mosa2 => gs_mos(ispin)%mos_active
1278 END IF
1279
1280 ! Create working fields for the response vector
1281 CALL cp_fm_create(cpscr, gs_mos(ispin)%mos_active%matrix_struct, "cpscr", set_zero=.true.)
1282 !
1283 CALL cp_fm_get_info(gs_mos(ispin)%mos_occ, matrix_struct=fm_struct, nrow_global=nao)
1284 !
1285 CALL cp_fm_create(avamat, fm_struct, nrow=nactive(spin), ncol=nactive(spin))
1286 CALL cp_fm_create(avcmat, fm_struct, nrow=nactive(spin), ncol=norb(spin))
1287 CALL cp_fm_create(cvcmat, fm_struct, nrow=norb(spin), ncol=norb(spin))
1288 !
1289 CALL cp_fm_create(vcvec, gs_mos(ispin)%mos_occ%matrix_struct, "vcvec")
1290 CALL cp_fm_create(vavec, gs_mos(ispin)%mos_active%matrix_struct, "vavec")
1291
1292 ! Allocate and initialize the Lambda matrix
1293 ALLOCATE (matrix_wx1(ispin)%matrix)
1294 CALL dbcsr_create(matrix=matrix_wx1(ispin)%matrix, template=matrix_s(1)%matrix)
1295 CALL cp_dbcsr_alloc_block_from_nbl(matrix_wx1(ispin)%matrix, sab_orb)
1296 CALL dbcsr_set(matrix_wx1(ispin)%matrix, 0.0_dp)
1297
1298 ! Add Hartree contributions to the perturbation vector
1299 IF (.NOT. (is_rks_triplets .OR. do_sf)) THEN
1300 CALL cp_dbcsr_sm_fm_multiply(matrix_hx(ispin)%matrix, evect(ispin), &
1301 cpscr, nactive(ispin), alpha=focc, beta=1.0_dp)
1302 CALL cp_dbcsr_sm_fm_multiply(matrix_hx(ispin)%matrix, mos, vcvec, norb(ispin), &
1303 alpha=1.0_dp, beta=0.0_dp)
1304 CALL parallel_gemm("T", "N", nactive(ispin), norb(ispin), nao, 1.0_dp, &
1305 mosa, vcvec, 0.0_dp, avcmat)
1306 CALL parallel_gemm("N", "N", nao, norb(ispin), nactive(ispin), 1.0_dp, &
1307 evect(ispin), avcmat, 0.0_dp, vcvec)
1308 CALL cp_dbcsr_sm_fm_multiply(matrix_s(1)%matrix, vcvec, cpmos(ispin), norb(ispin), alpha=-focc, beta=1.0_dp)
1309 !
1310 CALL cp_dbcsr_plus_fm_fm_t(matrix_wx1(ispin)%matrix, matrix_v=mos, matrix_g=vcvec, &
1311 ncol=norb(ispin), alpha=2.0_dp, symmetry_mode=1)
1312 END IF
1313 ! Add exchange-correlation kernel and exchange-correlation kernel derivative contributions to the response vector
1314 IF ((myfun /= xc_none) .AND. (tddfpt_control%spinflip /= tddfpt_sf_col)) THEN
1315
1316 ! XC Kernel contributions
1317 ! For spin-flip excitations this is the only contribution to the alpha response vector
1318 IF (.NOT. (do_sf .AND. (ispin == 2))) THEN
1319 ! F*X
1320 CALL cp_dbcsr_sm_fm_multiply(matrix_fx(spin)%matrix, evect(spin), &
1321 cpscr, nactive(ispin), alpha=focc, beta=1.0_dp)
1322 END IF
1323 ! For spin-flip excitations this is the only contribution to the beta response vector
1324 IF (.NOT. (do_sf .AND. (ispin == 1))) THEN
1325 ! F*Cb
1326 CALL cp_dbcsr_sm_fm_multiply(matrix_fx(spin)%matrix, mos2, vcvec, &
1327 norb(ispin), alpha=1.0_dp, beta=0.0_dp)
1328 ! Ca^T*F*Cb
1329 CALL parallel_gemm("T", "N", nactive(spin), norb(ispin), nao, 1.0_dp, &
1330 mosa, vcvec, 0.0_dp, avcmat)
1331 ! X*Ca^T*F*Cb
1332 CALL parallel_gemm("N", "N", nao, norb(ispin), nactive(spin), 1.0_dp, &
1333 evect(spin), avcmat, 0.0_dp, vcvec)
1334 ! -S*X*Ca^T*F*Cb
1335 CALL cp_dbcsr_sm_fm_multiply(matrix_s(1)%matrix, vcvec, cpmos(ispin), &
1336 norb(ispin), alpha=-focc, beta=1.0_dp)
1337 ! Add contributions to the \Lambda_munu for the perturbed overlap matrix term, third term of Eq. 51
1338 ! 2X*Ca^T*F*Cb*Cb^T
1339 CALL cp_dbcsr_plus_fm_fm_t(matrix_wx1(ispin)%matrix, matrix_v=vcvec, matrix_g=gs_mos(ispin)%mos_occ, &
1340 ncol=norb(ispin), alpha=2.0_dp, symmetry_mode=1)
1341 END IF
1342 !
1343
1344 ! XC g (third functional derivative) contributions
1345 ! g*Ca*focc
1346 CALL cp_dbcsr_sm_fm_multiply(matrix_gx(ispin)%matrix, gs_mos(ispin)%mos_occ, &
1347 cpmos(ispin), norb(ispin), alpha=focc, beta=1.0_dp)
1348 ! Add contributions to the \Lambda_munu for the perturbed overlap matrix term, third term of Eq. 51
1349 ! g*Ca
1350 CALL cp_dbcsr_sm_fm_multiply(matrix_gx(ispin)%matrix, gs_mos(ispin)%mos_occ, vcvec, norb(ispin), &
1351 alpha=1.0_dp, beta=0.0_dp)
1352 ! Ca^T*g*Ca
1353 CALL parallel_gemm("T", "N", norb(ispin), norb(ispin), nao, 1.0_dp, gs_mos(ispin)%mos_occ, vcvec, 0.0_dp, cvcmat)
1354 ! Ca*Ca^T*g*Ca
1355 CALL parallel_gemm("N", "N", nao, norb(ispin), norb(ispin), 1.0_dp, gs_mos(ispin)%mos_occ, cvcmat, 0.0_dp, vcvec)
1356 ! Ca*Ca^T*g*Ca*Ca^T
1357 CALL cp_dbcsr_plus_fm_fm_t(matrix_wx1(ispin)%matrix, matrix_v=vcvec, matrix_g=gs_mos(ispin)%mos_occ, &
1358 ncol=norb(ispin), alpha=1.0_dp, symmetry_mode=1)
1359 !
1360 END IF
1361 ! Add Fock contributions to the response vector
1362 IF (do_hfx) THEN
1363 ! For spin-flip excitations this is the only contribution to the alpha response vector
1364 IF (.NOT. (do_sf .AND. (ispin == 2))) THEN
1365 ! F^sym*X
1366 CALL cp_dbcsr_sm_fm_multiply(matrix_hfx(spin)%matrix, evect(spin), &
1367 cpscr, nactive(spin), alpha=focc, beta=1.0_dp)
1368 ! F^asym*X
1369 CALL cp_dbcsr_sm_fm_multiply(matrix_hfx_asymm(spin)%matrix, evect(spin), &
1370 cpscr, nactive(spin), alpha=focc, beta=1.0_dp)
1371 END IF
1372
1373 ! For spin-flip excitations this is the only contribution to the beta response vector
1374 IF (.NOT. (do_sf .AND. (ispin == 1))) THEN
1375 ! F^sym*Cb
1376 CALL cp_dbcsr_sm_fm_multiply(matrix_hfx(spin)%matrix, mos2, vcvec, norb(ispin), &
1377 alpha=1.0_dp, beta=0.0_dp)
1378 ! -F^asym*Cb
1379 CALL cp_dbcsr_sm_fm_multiply(matrix_hfx_asymm(spin)%matrix, mos2, vcvec, norb(ispin), &
1380 alpha=1.0_dp, beta=1.0_dp)
1381 ! Ca^T*F*Cb
1382 CALL parallel_gemm("T", "N", nactive(spin), norb(ispin), nao, 1.0_dp, &
1383 mosa, vcvec, 0.0_dp, avcmat)
1384 ! X*Ca^T*F*Cb
1385 CALL parallel_gemm("N", "N", nao, norb(ispin), nactive(spin), 1.0_dp, &
1386 evect(spin), avcmat, 0.0_dp, vcvec)
1387 ! -S*X*Ca^T*F*Cb
1388 CALL cp_dbcsr_sm_fm_multiply(matrix_s(1)%matrix, vcvec, cpmos(ispin), &
1389 norb(ispin), alpha=-focc, beta=1.0_dp)
1390 ! Add contributions to the \Lambda_munu for the perturbed overlap matrix term, third term of Eq. 51
1391 ! 2X*Ca^T*F*Cb*Cb^T
1392 CALL cp_dbcsr_plus_fm_fm_t(matrix_wx1(ispin)%matrix, matrix_v=vcvec, matrix_g=mos2, &
1393 ncol=norb(ispin), alpha=2.0_dp, symmetry_mode=1)
1394 END IF
1395 END IF
1396 !
1397 IF (do_res) THEN
1398 DO ia = 1, nactive(ispin)
1399 ib = gs_mos(ispin)%index_active(ia)
1400 CALL cp_fm_add_columns(cpscr, cpmos(ispin), 1, 1.0_dp, ia, ib)
1401 END DO
1402 ELSE
1403 CALL cp_fm_geadd(1.0_dp, "N", cpscr, 1.0_dp, cpmos(ispin))
1404 END IF
1405 !
1406 CALL cp_fm_release(cpscr)
1407 CALL cp_fm_release(avamat)
1408 CALL cp_fm_release(avcmat)
1409 CALL cp_fm_release(cvcmat)
1410 CALL cp_fm_release(vcvec)
1411 CALL cp_fm_release(vavec)
1412 END DO
1413
1414 IF (.NOT. (is_rks_triplets .OR. do_sf)) THEN
1415 CALL dbcsr_deallocate_matrix_set(matrix_hx)
1416 END IF
1417 IF (ASSOCIATED(ex_env%matrix_wx1)) CALL dbcsr_deallocate_matrix_set(ex_env%matrix_wx1)
1418 ex_env%matrix_wx1 => matrix_wx1
1419 IF (.NOT. ((myfun == xc_none) .OR. (tddfpt_control%spinflip == tddfpt_sf_col))) THEN
1420 CALL dbcsr_deallocate_matrix_set(matrix_fx)
1421 CALL dbcsr_deallocate_matrix_set(matrix_gx)
1422 END IF
1423 IF (do_hfx) THEN
1424 CALL dbcsr_deallocate_matrix_set(matrix_hfx)
1425 CALL dbcsr_deallocate_matrix_set(matrix_hfx_asymm)
1426 END IF
1427
1428 CALL timestop(handle)
1429
1430 END SUBROUTINE fhxc_force
1431
1432! **************************************************************************************************
1433!> \brief Simplified Tamm Dancoff approach (sTDA). Kernel contribution to forces
1434!> \param qs_env ...
1435!> \param ex_env ...
1436!> \param gs_mos ...
1437!> \param stda_env ...
1438!> \param sub_env ...
1439!> \param work ...
1440!> \param debug_forces ...
1441! **************************************************************************************************
1442 SUBROUTINE stda_force(qs_env, ex_env, gs_mos, stda_env, sub_env, work, debug_forces)
1443
1444 TYPE(qs_environment_type), POINTER :: qs_env
1445 TYPE(excited_energy_type), POINTER :: ex_env
1446 TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
1447 POINTER :: gs_mos
1448 TYPE(stda_env_type), POINTER :: stda_env
1449 TYPE(tddfpt_subgroup_env_type) :: sub_env
1450 TYPE(tddfpt_work_matrices) :: work
1451 LOGICAL, INTENT(IN) :: debug_forces
1452
1453 CHARACTER(len=*), PARAMETER :: routinen = 'stda_force'
1454
1455 INTEGER :: atom_i, atom_j, ewald_type, handle, i, &
1456 ia, iatom, idimk, ikind, iounit, is, &
1457 ispin, jatom, jkind, jspin, nao, &
1458 natom, norb, nsgf, nspins
1459 INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind, first_sgf, kind_of, &
1460 last_sgf
1461 INTEGER, DIMENSION(2) :: nactive, nlim
1462 LOGICAL :: calculate_forces, do_coulomb, do_ewald, &
1463 found, is_rks_triplets, use_virial
1464 REAL(kind=dp) :: alpha, bp, dgabr, dr, eta, fdim, gabr, &
1465 hfx, rbeta, spinfac, xfac
1466 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: tcharge, tv
1467 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: gtcharge
1468 REAL(kind=dp), DIMENSION(3) :: fij, fodeb, rij
1469 REAL(kind=dp), DIMENSION(:, :), POINTER :: gab, pblock
1470 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1471 TYPE(cell_type), POINTER :: cell
1472 TYPE(cp_fm_struct_type), POINTER :: fmstruct, fmstruct_mat, fmstructjspin
1473 TYPE(cp_fm_type) :: cvcmat, cvec, cvecjspin, t0matrix, &
1474 t1matrix, vcvec, xvec
1475 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: xtransformed
1476 TYPE(cp_fm_type), DIMENSION(:), POINTER :: cpmos, x
1477 TYPE(cp_fm_type), POINTER :: ct, ctjspin, ucmatrix, uxmatrix
1478 TYPE(cp_logger_type), POINTER :: logger
1479 TYPE(dbcsr_iterator_type) :: iter
1480 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: gamma_matrix, matrix_plo, matrix_s, &
1481 matrix_wx1, scrm
1482 TYPE(dbcsr_type) :: pdens, ptrans
1483 TYPE(dbcsr_type), POINTER :: tempmat
1484 TYPE(dft_control_type), POINTER :: dft_control
1485 TYPE(ewald_environment_type), POINTER :: ewald_env
1486 TYPE(ewald_pw_type), POINTER :: ewald_pw
1487 TYPE(mp_para_env_type), POINTER :: para_env
1488 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
1489 POINTER :: n_list, sab_orb
1490 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1491 TYPE(qs_force_type), DIMENSION(:), POINTER :: force
1492 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1493 TYPE(qs_ks_env_type), POINTER :: ks_env
1494 TYPE(stda_control_type), POINTER :: stda_control
1495 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
1496 TYPE(virial_type), POINTER :: virial
1497
1498 CALL timeset(routinen, handle)
1499
1500 cpassert(ASSOCIATED(ex_env))
1501 cpassert(ASSOCIATED(gs_mos))
1502
1503 logger => cp_get_default_logger()
1504 IF (logger%para_env%is_source()) THEN
1505 iounit = cp_logger_get_default_unit_nr(logger, local=.true.)
1506 ELSE
1507 iounit = -1
1508 END IF
1509
1510 CALL get_qs_env(qs_env, dft_control=dft_control)
1511 tddfpt_control => dft_control%tddfpt2_control
1512 stda_control => tddfpt_control%stda_control
1513 nspins = dft_control%nspins
1514 is_rks_triplets = tddfpt_control%rks_triplets .AND. (nspins == 1)
1515
1516 x => ex_env%evect
1517
1518 nactive(:) = stda_env%nactive(:)
1519 xfac = 2.0_dp
1520 spinfac = 2.0_dp
1521 IF (nspins == 2) spinfac = 1.0_dp
1522 NULLIFY (matrix_wx1)
1523 CALL dbcsr_allocate_matrix_set(matrix_wx1, nspins)
1524 NULLIFY (matrix_plo)
1525 CALL dbcsr_allocate_matrix_set(matrix_plo, nspins)
1526
1527 IF (nspins == 1 .AND. is_rks_triplets) THEN
1528 do_coulomb = .false.
1529 ELSE
1530 do_coulomb = .true.
1531 END IF
1532 do_ewald = stda_control%do_ewald
1533
1534 CALL get_qs_env(qs_env, para_env=para_env, force=force)
1535
1536 CALL get_qs_env(qs_env, natom=natom, cell=cell, &
1537 particle_set=particle_set, qs_kind_set=qs_kind_set)
1538 ALLOCATE (first_sgf(natom))
1539 ALLOCATE (last_sgf(natom))
1540 CALL get_particle_set(particle_set, qs_kind_set, first_sgf=first_sgf, last_sgf=last_sgf)
1541
1542 CALL get_qs_env(qs_env, ks_env=ks_env, matrix_s=matrix_s, sab_orb=sab_orb, atomic_kind_set=atomic_kind_set)
1543 CALL get_atomic_kind_set(atomic_kind_set=atomic_kind_set, kind_of=kind_of, atom_of_kind=atom_of_kind)
1544
1545 ! calculate Loewdin transformed Davidson trial vector tilde(X)=S^1/2*X
1546 ! and tilde(tilde(X))=S^1/2_A*tilde(X)_A
1547 ALLOCATE (xtransformed(nspins))
1548 DO ispin = 1, nspins
1549 NULLIFY (fmstruct)
1550 ct => work%ctransformed(ispin)
1551 CALL cp_fm_get_info(ct, matrix_struct=fmstruct)
1552 CALL cp_fm_create(matrix=xtransformed(ispin), matrix_struct=fmstruct, name="XTRANSFORMED")
1553 END DO
1554 CALL get_lowdin_x(work%shalf, x, xtransformed)
1555
1556 ALLOCATE (tcharge(natom), gtcharge(natom, 4))
1557
1558 cpmos => ex_env%cpmos
1559
1560 DO ispin = 1, nspins
1561 ct => work%ctransformed(ispin)
1562 CALL cp_fm_get_info(ct, matrix_struct=fmstruct, nrow_global=nsgf)
1563 ALLOCATE (tv(nsgf))
1564 CALL cp_fm_create(cvec, fmstruct)
1565 CALL cp_fm_create(xvec, fmstruct)
1566 !
1567 ALLOCATE (matrix_wx1(ispin)%matrix)
1568 CALL dbcsr_create(matrix=matrix_wx1(ispin)%matrix, template=matrix_s(1)%matrix)
1569 CALL cp_dbcsr_alloc_block_from_nbl(matrix_wx1(ispin)%matrix, sab_orb)
1570 CALL dbcsr_set(matrix_wx1(ispin)%matrix, 0.0_dp)
1571 ALLOCATE (matrix_plo(ispin)%matrix)
1572 CALL dbcsr_create(matrix=matrix_plo(ispin)%matrix, template=matrix_s(1)%matrix)
1573 CALL cp_dbcsr_alloc_block_from_nbl(matrix_plo(ispin)%matrix, sab_orb)
1574 CALL dbcsr_set(matrix_plo(ispin)%matrix, 0.0_dp)
1575 !
1576 ! *** Coulomb contribution
1577 !
1578 IF (do_coulomb) THEN
1579 !
1580 IF (debug_forces) fodeb(1:3) = force(1)%rho_elec(1:3, 1)
1581 !
1582 tcharge(:) = 0.0_dp
1583 DO jspin = 1, nspins
1584 ctjspin => work%ctransformed(jspin)
1585 CALL cp_fm_get_info(ctjspin, matrix_struct=fmstructjspin)
1586 CALL cp_fm_get_info(ctjspin, matrix_struct=fmstructjspin, nrow_global=nsgf)
1587 CALL cp_fm_create(cvecjspin, fmstructjspin)
1588 ! CV(mu,j) = CT(mu,j)*XT(mu,j)
1589 CALL cp_fm_schur_product(ctjspin, xtransformed(jspin), cvecjspin)
1590 ! TV(mu) = SUM_j CV(mu,j)
1591 CALL cp_fm_vectorssum(cvecjspin, tv, "R")
1592 ! contract charges
1593 ! TC(a) = SUM_(mu of a) TV(mu)
1594 DO ia = 1, natom
1595 DO is = first_sgf(ia), last_sgf(ia)
1596 tcharge(ia) = tcharge(ia) + tv(is)
1597 END DO
1598 END DO
1599 CALL cp_fm_release(cvecjspin)
1600 END DO !jspin
1601 ! Apply tcharge*gab -> gtcharge
1602 ! gT(b) = SUM_a g(a,b)*TC(a)
1603 ! gab = work%gamma_exchange(1)%matrix
1604 gtcharge = 0.0_dp
1605 ! short range contribution
1606 NULLIFY (gamma_matrix)
1607 CALL setup_gamma(qs_env, stda_env, sub_env, gamma_matrix, ndim=4)
1608 tempmat => gamma_matrix(1)%matrix
1609 CALL dbcsr_iterator_start(iter, tempmat)
1610 DO WHILE (dbcsr_iterator_blocks_left(iter))
1611 CALL dbcsr_iterator_next_block(iter, iatom, jatom, gab)
1612 gtcharge(iatom, 1) = gtcharge(iatom, 1) + gab(1, 1)*tcharge(jatom)
1613 IF (iatom /= jatom) THEN
1614 gtcharge(jatom, 1) = gtcharge(jatom, 1) + gab(1, 1)*tcharge(iatom)
1615 END IF
1616 DO idimk = 2, 4
1617 fdim = -1.0_dp
1618 CALL dbcsr_get_block_p(matrix=gamma_matrix(idimk)%matrix, &
1619 row=iatom, col=jatom, block=gab, found=found)
1620 IF (found) THEN
1621 gtcharge(iatom, idimk) = gtcharge(iatom, idimk) + gab(1, 1)*tcharge(jatom)
1622 IF (iatom /= jatom) THEN
1623 gtcharge(jatom, idimk) = gtcharge(jatom, idimk) + fdim*gab(1, 1)*tcharge(iatom)
1624 END IF
1625 END IF
1626 END DO
1627 END DO
1628 CALL dbcsr_iterator_stop(iter)
1629 CALL dbcsr_deallocate_matrix_set(gamma_matrix)
1630 ! Ewald long range contribution
1631 IF (do_ewald) THEN
1632 ewald_env => work%ewald_env
1633 ewald_pw => work%ewald_pw
1634 CALL ewald_env_get(ewald_env, alpha=alpha, ewald_type=ewald_type)
1635 CALL get_qs_env(qs_env=qs_env, sab_orb=n_list, virial=virial)
1636 use_virial = .false.
1637 calculate_forces = .false.
1638 CALL tb_ewald_overlap(gtcharge, tcharge, alpha, n_list, virial, use_virial)
1639 CALL tb_spme_evaluate(ewald_env, ewald_pw, particle_set, cell, &
1640 gtcharge, tcharge, calculate_forces, virial, use_virial)
1641 ! add self charge interaction contribution
1642 IF (para_env%is_source()) THEN
1643 gtcharge(:, 1) = gtcharge(:, 1) - 2._dp*alpha*oorootpi*tcharge(:)
1644 END IF
1645 ELSE
1646 nlim = get_limit(natom, para_env%num_pe, para_env%mepos)
1647 DO iatom = nlim(1), nlim(2)
1648 DO jatom = 1, iatom - 1
1649 rij = particle_set(iatom)%r - particle_set(jatom)%r
1650 rij = pbc(rij, cell)
1651 dr = sqrt(sum(rij(:)**2))
1652 IF (dr > 1.e-6_dp) THEN
1653 gtcharge(iatom, 1) = gtcharge(iatom, 1) + tcharge(jatom)/dr
1654 gtcharge(jatom, 1) = gtcharge(jatom, 1) + tcharge(iatom)/dr
1655 DO idimk = 2, 4
1656 gtcharge(iatom, idimk) = gtcharge(iatom, idimk) + rij(idimk - 1)*tcharge(jatom)/dr**3
1657 gtcharge(jatom, idimk) = gtcharge(jatom, idimk) - rij(idimk - 1)*tcharge(iatom)/dr**3
1658 END DO
1659 END IF
1660 END DO
1661 END DO
1662 END IF
1663 CALL para_env%sum(gtcharge(:, 1))
1664 ! expand charges
1665 ! TV(mu) = TC(a of mu)
1666 tv(1:nsgf) = 0.0_dp
1667 DO ia = 1, natom
1668 DO is = first_sgf(ia), last_sgf(ia)
1669 tv(is) = gtcharge(ia, 1)
1670 END DO
1671 END DO
1672 !
1673 DO iatom = 1, natom
1674 ikind = kind_of(iatom)
1675 atom_i = atom_of_kind(iatom)
1676 DO i = 1, 3
1677 fij(i) = spinfac*spinfac*gtcharge(iatom, i + 1)*tcharge(iatom)
1678 END DO
1679 force(ikind)%rho_elec(1, atom_i) = force(ikind)%rho_elec(1, atom_i) - fij(1)
1680 force(ikind)%rho_elec(2, atom_i) = force(ikind)%rho_elec(2, atom_i) - fij(2)
1681 force(ikind)%rho_elec(3, atom_i) = force(ikind)%rho_elec(3, atom_i) - fij(3)
1682 END DO
1683 !
1684 IF (debug_forces) THEN
1685 fodeb(1:3) = force(1)%rho_elec(1:3, 1) - fodeb(1:3)
1686 CALL para_env%sum(fodeb)
1687 IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Coul[X] ", fodeb
1688 END IF
1689 norb = nactive(ispin)
1690 ! forces from Lowdin charge derivative
1691 CALL cp_fm_get_info(work%S_C0_C0T(ispin), matrix_struct=fmstruct)
1692 CALL cp_fm_create(t0matrix, matrix_struct=fmstruct, name="T0 SCRATCH")
1693 CALL cp_fm_create(t1matrix, matrix_struct=fmstruct, name="T1 SCRATCH")
1694 ALLOCATE (ucmatrix)
1695 CALL fm_pool_create_fm(work%fm_pool_ao_mo_active(ispin)%pool, ucmatrix)
1696 ALLOCATE (uxmatrix)
1697 CALL fm_pool_create_fm(work%fm_pool_ao_mo_active(ispin)%pool, uxmatrix)
1698 ct => work%ctransformed(ispin)
1699 CALL cp_fm_to_fm(ct, cvec)
1700 CALL cp_fm_row_scale(cvec, tv)
1701 CALL parallel_gemm('T', 'N', nsgf, norb, nsgf, 1.0_dp, work%S_eigenvectors, &
1702 cvec, 0.0_dp, ucmatrix)
1703 CALL parallel_gemm('T', 'N', nsgf, norb, nsgf, 1.0_dp, work%S_eigenvectors, &
1704 x(ispin), 0.0_dp, uxmatrix)
1705 CALL parallel_gemm('N', 'T', nsgf, nsgf, norb, 1.0_dp, uxmatrix, ucmatrix, 0.0_dp, t0matrix)
1706 CALL cp_fm_to_fm(xtransformed(ispin), cvec)
1707 CALL cp_fm_row_scale(cvec, tv)
1708 CALL parallel_gemm('T', 'N', nsgf, norb, nsgf, 1.0_dp, work%S_eigenvectors, &
1709 cvec, 0.0_dp, uxmatrix)
1710 CALL parallel_gemm('T', 'N', nsgf, norb, nsgf, 1.0_dp, work%S_eigenvectors, &
1711 gs_mos(ispin)%mos_occ, 0.0_dp, ucmatrix)
1712 CALL parallel_gemm('N', 'T', nsgf, nsgf, norb, 1.0_dp, ucmatrix, uxmatrix, 1.0_dp, t0matrix)
1713 CALL cp_fm_schur_product(work%slambda, t0matrix, t1matrix)
1714 !
1715 CALL parallel_gemm('N', 'N', nsgf, nsgf, nsgf, spinfac, work%S_eigenvectors, t1matrix, &
1716 0.0_dp, t0matrix)
1717 CALL cp_dbcsr_plus_fm_fm_t(matrix_plo(ispin)%matrix, matrix_v=t0matrix, &
1718 matrix_g=work%S_eigenvectors, ncol=nsgf, alpha=2.0_dp, symmetry_mode=1)
1719 CALL fm_pool_give_back_fm(work%fm_pool_ao_mo_active(ispin)%pool, ucmatrix)
1720 DEALLOCATE (ucmatrix)
1721 CALL fm_pool_give_back_fm(work%fm_pool_ao_mo_active(ispin)%pool, uxmatrix)
1722 DEALLOCATE (uxmatrix)
1723 CALL cp_fm_release(t0matrix)
1724 CALL cp_fm_release(t1matrix)
1725 !
1726 ! CV(mu,i) = TV(mu)*XT(mu,i)
1727 CALL cp_fm_to_fm(xtransformed(ispin), cvec)
1728 CALL cp_fm_row_scale(cvec, tv)
1729 CALL cp_dbcsr_sm_fm_multiply(work%shalf, cvec, cpmos(ispin), norb, 2.0_dp*spinfac, 1.0_dp)
1730 ! CV(mu,i) = TV(mu)*CT(mu,i)
1731 ct => work%ctransformed(ispin)
1732 CALL cp_fm_to_fm(ct, cvec)
1733 CALL cp_fm_row_scale(cvec, tv)
1734 ! Shalf(nu,mu)*CV(mu,i)
1735 CALL cp_fm_get_info(cvec, matrix_struct=fmstruct, nrow_global=nao)
1736 CALL cp_fm_create(vcvec, fmstruct)
1737 CALL cp_dbcsr_sm_fm_multiply(work%shalf, cvec, vcvec, norb, 1.0_dp, 0.0_dp)
1738 CALL cp_fm_struct_create(fmstruct_mat, context=fmstruct%context, nrow_global=norb, &
1739 ncol_global=norb, para_env=fmstruct%para_env)
1740 CALL cp_fm_create(cvcmat, fmstruct_mat)
1741 CALL cp_fm_struct_release(fmstruct_mat)
1742 CALL parallel_gemm("T", "N", norb, norb, nao, 1.0_dp, gs_mos(ispin)%mos_occ, vcvec, 0.0_dp, cvcmat)
1743 CALL parallel_gemm("N", "N", nao, norb, norb, 1.0_dp, x(ispin), cvcmat, 0.0_dp, vcvec)
1744 CALL cp_dbcsr_sm_fm_multiply(matrix_s(1)%matrix, vcvec, cpmos(ispin), &
1745 nactive(ispin), alpha=-2.0_dp*spinfac, beta=1.0_dp)
1746 ! wx1
1747 alpha = 2.0_dp
1748 CALL cp_dbcsr_plus_fm_fm_t(matrix_wx1(ispin)%matrix, matrix_v=gs_mos(ispin)%mos_occ, &
1749 matrix_g=vcvec, ncol=norb, alpha=2.0_dp*alpha, symmetry_mode=1)
1750 CALL cp_fm_release(vcvec)
1751 CALL cp_fm_release(cvcmat)
1752 END IF
1753 !
1754 ! *** Exchange contribution
1755 !
1756 IF (stda_env%do_exchange) THEN
1757 !
1758 IF (debug_forces) fodeb(1:3) = force(1)%rho_elec(1:3, 1)
1759 !
1760 norb = nactive(ispin)
1761 !
1762 tempmat => work%shalf
1763 CALL dbcsr_create(pdens, template=tempmat, matrix_type=dbcsr_type_no_symmetry)
1764 ! P(nu,mu) = SUM_j XT(nu,j)*CT(mu,j)
1765 ct => work%ctransformed(ispin)
1766 CALL dbcsr_set(pdens, 0.0_dp)
1767 CALL cp_dbcsr_plus_fm_fm_t(pdens, xtransformed(ispin), ct, nactive(ispin), &
1768 1.0_dp, keep_sparsity=.false.)
1769 CALL dbcsr_filter(pdens, stda_env%eps_td_filter)
1770 ! Apply PP*gab -> PP; gab = gamma_coulomb
1771 ! P(nu,mu) = P(nu,mu)*g(a of nu,b of mu)
1772 bp = stda_env%beta_param
1773 hfx = stda_env%hfx_fraction
1774 CALL dbcsr_iterator_start(iter, pdens)
1775 DO WHILE (dbcsr_iterator_blocks_left(iter))
1776 CALL dbcsr_iterator_next_block(iter, iatom, jatom, pblock)
1777 rij = particle_set(iatom)%r - particle_set(jatom)%r
1778 rij = pbc(rij, cell)
1779 dr = sqrt(sum(rij(:)**2))
1780 ikind = kind_of(iatom)
1781 jkind = kind_of(jatom)
1782 eta = (stda_env%kind_param_set(ikind)%kind_param%hardness_param + &
1783 stda_env%kind_param_set(jkind)%kind_param%hardness_param)/2.0_dp
1784 rbeta = dr**bp
1785 IF (hfx > 0.0_dp) THEN
1786 gabr = (1._dp/(rbeta + (hfx*eta)**(-bp)))**(1._dp/bp)
1787 ELSE
1788 IF (dr < 1.0e-6_dp) THEN
1789 gabr = 0.0_dp
1790 ELSE
1791 gabr = 1._dp/dr
1792 END IF
1793 END IF
1794 ! gabr = (1._dp/(rbeta + (hfx*eta)**(-bp)))**(1._dp/bp)
1795 ! forces
1796 IF (dr > 1.0e-6_dp) THEN
1797 IF (hfx > 0.0_dp) THEN
1798 dgabr = -(1._dp/bp)*(1._dp/(rbeta + (hfx*eta)**(-bp)))**(1._dp/bp + 1._dp)
1799 dgabr = bp*rbeta/dr**2*dgabr
1800 dgabr = sum(pblock**2)*dgabr
1801 ELSE
1802 dgabr = -1.0_dp/dr**3
1803 dgabr = sum(pblock**2)*dgabr
1804 END IF
1805 atom_i = atom_of_kind(iatom)
1806 atom_j = atom_of_kind(jatom)
1807 DO i = 1, 3
1808 fij(i) = dgabr*rij(i)
1809 END DO
1810 force(ikind)%rho_elec(1, atom_i) = force(ikind)%rho_elec(1, atom_i) - fij(1)
1811 force(ikind)%rho_elec(2, atom_i) = force(ikind)%rho_elec(2, atom_i) - fij(2)
1812 force(ikind)%rho_elec(3, atom_i) = force(ikind)%rho_elec(3, atom_i) - fij(3)
1813 force(jkind)%rho_elec(1, atom_j) = force(jkind)%rho_elec(1, atom_j) + fij(1)
1814 force(jkind)%rho_elec(2, atom_j) = force(jkind)%rho_elec(2, atom_j) + fij(2)
1815 force(jkind)%rho_elec(3, atom_j) = force(jkind)%rho_elec(3, atom_j) + fij(3)
1816 END IF
1817 !
1818 pblock = gabr*pblock
1819 END DO
1820 CALL dbcsr_iterator_stop(iter)
1821 !
1822 ! Transpose pdens matrix
1823 CALL dbcsr_create(ptrans, template=pdens)
1824 CALL dbcsr_transposed(ptrans, pdens)
1825 !
1826 ! forces from Lowdin charge derivative
1827 CALL cp_fm_get_info(work%S_C0_C0T(ispin), matrix_struct=fmstruct)
1828 CALL cp_fm_create(t0matrix, matrix_struct=fmstruct, name="T0 SCRATCH")
1829 CALL cp_fm_create(t1matrix, matrix_struct=fmstruct, name="T1 SCRATCH")
1830 ALLOCATE (ucmatrix)
1831 CALL fm_pool_create_fm(work%fm_pool_ao_mo_active(ispin)%pool, ucmatrix)
1832 ALLOCATE (uxmatrix)
1833 CALL fm_pool_create_fm(work%fm_pool_ao_mo_active(ispin)%pool, uxmatrix)
1834 ct => work%ctransformed(ispin)
1835 CALL cp_dbcsr_sm_fm_multiply(pdens, ct, cvec, norb, 1.0_dp, 0.0_dp)
1836 CALL parallel_gemm('T', 'N', nsgf, norb, nsgf, 1.0_dp, work%S_eigenvectors, &
1837 cvec, 0.0_dp, ucmatrix)
1838 CALL parallel_gemm('T', 'N', nsgf, norb, nsgf, 1.0_dp, work%S_eigenvectors, &
1839 x(ispin), 0.0_dp, uxmatrix)
1840 CALL parallel_gemm('N', 'T', nsgf, nsgf, norb, 1.0_dp, uxmatrix, ucmatrix, 0.0_dp, t0matrix)
1841 CALL cp_dbcsr_sm_fm_multiply(ptrans, xtransformed(ispin), cvec, norb, 1.0_dp, 0.0_dp)
1842 CALL parallel_gemm('T', 'N', nsgf, norb, nsgf, 1.0_dp, work%S_eigenvectors, &
1843 cvec, 0.0_dp, uxmatrix)
1844 CALL parallel_gemm('T', 'N', nsgf, norb, nsgf, 1.0_dp, work%S_eigenvectors, &
1845 gs_mos(ispin)%mos_occ, 0.0_dp, ucmatrix)
1846 CALL parallel_gemm('N', 'T', nsgf, nsgf, norb, 1.0_dp, ucmatrix, uxmatrix, 1.0_dp, t0matrix)
1847 CALL cp_fm_schur_product(work%slambda, t0matrix, t1matrix)
1848 CALL parallel_gemm('N', 'N', nsgf, nsgf, nsgf, -1.0_dp, work%S_eigenvectors, t1matrix, &
1849 0.0_dp, t0matrix)
1850 CALL cp_dbcsr_plus_fm_fm_t(matrix_plo(ispin)%matrix, matrix_v=t0matrix, &
1851 matrix_g=work%S_eigenvectors, ncol=nsgf, alpha=2.0_dp, symmetry_mode=1)
1852 CALL fm_pool_give_back_fm(work%fm_pool_ao_mo_active(ispin)%pool, ucmatrix)
1853 DEALLOCATE (ucmatrix)
1854 CALL fm_pool_give_back_fm(work%fm_pool_ao_mo_active(ispin)%pool, uxmatrix)
1855 DEALLOCATE (uxmatrix)
1856 CALL cp_fm_release(t0matrix)
1857 CALL cp_fm_release(t1matrix)
1858
1859 ! RHS contribution to response matrix
1860 ! CV(nu,i) = P(nu,mu)*XT(mu,i)
1861 CALL cp_dbcsr_sm_fm_multiply(ptrans, xtransformed(ispin), cvec, norb, 1.0_dp, 0.0_dp)
1862 CALL cp_dbcsr_sm_fm_multiply(work%shalf, cvec, cpmos(ispin), norb, &
1863 alpha=-xfac, beta=1.0_dp)
1864 !
1865 CALL cp_fm_get_info(cvec, matrix_struct=fmstruct, nrow_global=nao)
1866 CALL cp_fm_create(vcvec, fmstruct)
1867 ! CV(nu,i) = P(nu,mu)*CT(mu,i)
1868 CALL cp_dbcsr_sm_fm_multiply(ptrans, ct, cvec, norb, 1.0_dp, 0.0_dp)
1869 CALL cp_dbcsr_sm_fm_multiply(work%shalf, cvec, vcvec, norb, 1.0_dp, 0.0_dp)
1870 CALL cp_fm_struct_create(fmstruct_mat, context=fmstruct%context, nrow_global=norb, &
1871 ncol_global=norb, para_env=fmstruct%para_env)
1872 CALL cp_fm_create(cvcmat, fmstruct_mat)
1873 CALL cp_fm_struct_release(fmstruct_mat)
1874 CALL parallel_gemm("T", "N", norb, norb, nao, 1.0_dp, gs_mos(ispin)%mos_occ, vcvec, 0.0_dp, cvcmat)
1875 CALL parallel_gemm("N", "N", nao, norb, norb, 1.0_dp, x(ispin), cvcmat, 0.0_dp, vcvec)
1876 CALL cp_dbcsr_sm_fm_multiply(matrix_s(1)%matrix, vcvec, cpmos(ispin), &
1877 norb, alpha=xfac, beta=1.0_dp)
1878 ! wx1
1879 IF (nspins == 2) THEN
1880 alpha = -2.0_dp
1881 ELSE
1882 alpha = -1.0_dp
1883 END IF
1884 CALL cp_dbcsr_plus_fm_fm_t(matrix_wx1(ispin)%matrix, matrix_v=gs_mos(ispin)%mos_occ, &
1885 matrix_g=vcvec, &
1886 ncol=norb, alpha=2.0_dp*alpha, symmetry_mode=1)
1887 CALL cp_fm_release(vcvec)
1888 CALL cp_fm_release(cvcmat)
1889 !
1890 CALL dbcsr_release(pdens)
1891 CALL dbcsr_release(ptrans)
1892 !
1893 IF (debug_forces) THEN
1894 fodeb(1:3) = force(1)%rho_elec(1:3, 1) - fodeb(1:3)
1895 CALL para_env%sum(fodeb)
1896 IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Exch[X] ", fodeb
1897 END IF
1898 END IF
1899 !
1900 CALL cp_fm_release(cvec)
1901 CALL cp_fm_release(xvec)
1902 DEALLOCATE (tv)
1903 END DO
1904
1905 CALL cp_fm_release(xtransformed)
1906 DEALLOCATE (tcharge, gtcharge)
1907 DEALLOCATE (first_sgf, last_sgf)
1908
1909 ! Lowdin forces
1910 IF (nspins == 2) THEN
1911 CALL dbcsr_add(matrix_plo(1)%matrix, matrix_plo(2)%matrix, &
1912 alpha_scalar=1.0_dp, beta_scalar=1.0_dp)
1913 END IF
1914 CALL dbcsr_scale(matrix_plo(1)%matrix, -1.0_dp)
1915 NULLIFY (scrm)
1916 IF (debug_forces) fodeb(1:3) = force(1)%overlap(1:3, 1)
1917 CALL build_overlap_matrix(ks_env, matrix_s=scrm, &
1918 matrix_name="OVERLAP MATRIX", &
1919 basis_type_a="ORB", basis_type_b="ORB", &
1920 sab_nl=sab_orb, calculate_forces=.true., &
1921 matrix_p=matrix_plo(1)%matrix)
1922 CALL dbcsr_deallocate_matrix_set(scrm)
1923 CALL dbcsr_deallocate_matrix_set(matrix_plo)
1924 IF (debug_forces) THEN
1925 fodeb(1:3) = force(1)%overlap(1:3, 1) - fodeb(1:3)
1926 CALL para_env%sum(fodeb)
1927 IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Lowdin ", fodeb
1928 END IF
1929
1930 IF (ASSOCIATED(ex_env%matrix_wx1)) CALL dbcsr_deallocate_matrix_set(ex_env%matrix_wx1)
1931 ex_env%matrix_wx1 => matrix_wx1
1932
1933 CALL timestop(handle)
1934
1935 END SUBROUTINE stda_force
1936
1937! **************************************************************************************************
1938
1939END 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)
...
Definition accint_weights_forces.F:74
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:124
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:216
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:150
input_constants::tddfpt_sf_col
integer, parameter, public tddfpt_sf_col
Definition input_constants.F:588
input_constants::xc_kernel_method_best
integer, parameter, public xc_kernel_method_best
Definition input_constants.F:711
input_constants::xc_kernel_method_analytic
integer, parameter, public xc_kernel_method_analytic
Definition input_constants.F:711
input_constants::do_admm_aux_exch_func_none
integer, parameter, public do_admm_aux_exch_func_none
Definition input_constants.F:875
input_constants::tddfpt_kernel_full
integer, parameter, public tddfpt_kernel_full
Definition input_constants.F:585
input_constants::xc_kernel_method_numeric
integer, parameter, public xc_kernel_method_numeric
Definition input_constants.F:711
input_constants::do_numeric
integer, parameter, public do_numeric
Definition input_constants.F:150
input_constants::no_sf_tddfpt
integer, parameter, public no_sf_tddfpt
Definition input_constants.F:588
input_constants::xc_none
integer, parameter, public xc_none
Definition input_constants.F:555
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:99
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)
Calculation of the overlap matrix over Cartesian Gaussian functions.
Definition qs_overlap.F:120
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:402
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:916
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:420
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:1443
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:169
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:470
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:161
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:1079
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:1497
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
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:631
cp_control_types::stda_control_type
Definition cp_control_types.F:486
cp_control_types::tddfpt2_control_type
Definition cp_control_types.F:510
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:56
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