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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 2000-2025 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 admm_methods, ONLY: admm_projection_derivative
10 USE admm_types, ONLY: admm_type,&
11 get_admm_env
12 USE atomic_kind_types, ONLY: atomic_kind_type,&
13 get_atomic_kind_set
14 USE cell_types, ONLY: cell_type,&
15 pbc
16 USE cp_control_types, ONLY: dft_control_type,&
17 stda_control_type,&
18 tddfpt2_control_type
19 USE cp_dbcsr_api, ONLY: &
20 dbcsr_add, dbcsr_complete_redistribute, dbcsr_copy, dbcsr_create, dbcsr_filter, &
21 dbcsr_get_block_p, dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, &
22 dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_p_type, &
23 dbcsr_release, dbcsr_scale, dbcsr_set, dbcsr_transposed, dbcsr_type, &
24 dbcsr_type_antisymmetric, dbcsr_type_no_symmetry
25 USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
26 USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
27 copy_fm_to_dbcsr,&
28 cp_dbcsr_plus_fm_fm_t,&
29 cp_dbcsr_sm_fm_multiply,&
30 dbcsr_allocate_matrix_set,&
31 dbcsr_deallocate_matrix_set
32 USE cp_fm_basic_linalg, ONLY: cp_fm_row_scale,&
33 cp_fm_schur_product
34 USE cp_fm_pool_types, ONLY: fm_pool_create_fm,&
35 fm_pool_give_back_fm
36 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
37 cp_fm_struct_release,&
38 cp_fm_struct_type
39 USE cp_fm_types, ONLY: cp_fm_create,&
40 cp_fm_get_info,&
41 cp_fm_release,&
42 cp_fm_to_fm,&
43 cp_fm_type,&
44 cp_fm_vectorssum
45 USE cp_log_handling, ONLY: cp_get_default_logger,&
46 cp_logger_get_default_unit_nr,&
47 cp_logger_type
48 USE ewald_environment_types, ONLY: ewald_env_get,&
49 ewald_environment_type
50 USE ewald_methods_tb, ONLY: tb_ewald_overlap,&
51 tb_spme_evaluate
52 USE ewald_pw_types, ONLY: ewald_pw_type
53 USE exstates_types, ONLY: excited_energy_type
54 USE hartree_local_methods, ONLY: vh_1c_gg_integrals,&
55 init_coulomb_local
56 USE hartree_local_types, ONLY: hartree_local_create,&
57 hartree_local_release,&
58 hartree_local_type
59 USE hfx_derivatives, ONLY: derivatives_four_center
60 USE hfx_energy_potential, ONLY: integrate_four_center
61 USE hfx_ri, ONLY: hfx_ri_update_forces,&
62 hfx_ri_update_ks
63 USE hfx_types, ONLY: hfx_type
64 USE input_constants, ONLY: do_admm_aux_exch_func_none,&
65 no_sf_tddfpt,&
66 tddfpt_kernel_full,&
67 tddfpt_sf_col,&
68 xc_kernel_method_analytic,&
69 xc_kernel_method_best,&
70 xc_kernel_method_numeric,&
71 xc_none
72 USE input_section_types, ONLY: section_vals_get,&
73 section_vals_get_subs_vals,&
74 section_vals_type,&
75 section_vals_val_get
76 USE kinds, ONLY: default_string_length,&
77 dp
78 USE mathconstants, ONLY: oorootpi
79 USE message_passing, ONLY: mp_para_env_type
80 USE parallel_gemm_api, ONLY: parallel_gemm
81 USE particle_methods, ONLY: get_particle_set
82 USE particle_types, ONLY: particle_type
83 USE pw_env_types, ONLY: pw_env_get,&
84 pw_env_type
85 USE pw_methods, ONLY: pw_axpy,&
86 pw_scale,&
87 pw_transfer,&
88 pw_zero
89 USE pw_poisson_methods, ONLY: pw_poisson_solve
90 USE pw_poisson_types, ONLY: pw_poisson_type
91 USE pw_pool_types, ONLY: pw_pool_type
92 USE pw_types, ONLY: pw_c1d_gs_type,&
93 pw_r3d_rs_type
94 USE qs_collocate_density, ONLY: calculate_rho_elec
95 USE qs_environment_types, ONLY: get_qs_env,&
96 qs_environment_type,&
97 set_qs_env
98 USE qs_force_types, ONLY: qs_force_type
99 USE qs_fxc, ONLY: qs_fgxc_analytic,&
100 qs_fgxc_create,&
101 qs_fgxc_gdiff,&
102 qs_fgxc_release
103 USE qs_gapw_densities, ONLY: prepare_gapw_den
104 USE qs_integrate_potential, ONLY: integrate_v_rspace
105 USE qs_kernel_types, ONLY: full_kernel_env_type
106 USE qs_kind_types, ONLY: qs_kind_type
107 USE qs_ks_atom, ONLY: update_ks_atom
108 USE qs_ks_types, ONLY: qs_ks_env_type
109 USE qs_local_rho_types, ONLY: local_rho_set_create,&
110 local_rho_set_release,&
111 local_rho_type
112 USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
113 USE qs_oce_methods, ONLY: build_oce_matrices
114 USE qs_oce_types, ONLY: allocate_oce_set,&
115 create_oce_set,&
116 oce_matrix_type
117 USE qs_overlap, ONLY: build_overlap_matrix
118 USE qs_rho0_ggrid, ONLY: integrate_vhg0_rspace,&
119 rho0_s_grid_create
120 USE qs_rho0_methods, ONLY: init_rho0
121 USE qs_rho_atom_methods, ONLY: allocate_rho_atom_internals,&
122 calculate_rho_atom_coeff
123 USE qs_rho_atom_types, ONLY: rho_atom_type
124 USE qs_rho_types, ONLY: qs_rho_create,&
125 qs_rho_get,&
126 qs_rho_set,&
127 qs_rho_type
128 USE qs_tddfpt2_stda_types, ONLY: stda_env_type
129 USE qs_tddfpt2_stda_utils, ONLY: get_lowdin_x,&
130 setup_gamma
131 USE qs_tddfpt2_subgroups, ONLY: tddfpt_subgroup_env_type
132 USE qs_tddfpt2_types, ONLY: tddfpt_ground_state_mos,&
133 tddfpt_work_matrices
134 USE qs_vxc_atom, ONLY: calculate_gfxc_atom,&
135 gfxc_atom_diff
136 USE task_list_types, ONLY: task_list_type
137 USE util, ONLY: get_limit
138 USE virial_types, ONLY: virial_type
139#include "./base/base_uses.f90"
140
141 IMPLICIT NONE
142
143 PRIVATE
144
145 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_tddfpt2_fhxc_forces'
146
147 PUBLIC :: fhxc_force, stda_force
148
149! **************************************************************************************************
150
151CONTAINS
152
153! **************************************************************************************************
154!> \brief Calculate direct tddft forces. Calculate the three last terms of the response vector
155!> in equation 49 and the first term of \Lambda_munu in equation 51 in
156!> J. Chem. Theory Comput. 2022, 18, 7, 4186–4202 (https://doi.org/10.1021/acs.jctc.2c00144)
157!> \param qs_env Holds all system information relevant for the calculation.
158!> \param ex_env Holds the response vector ex_env%cpmos and Lambda ex_env%matrix_wx1.
159!> \param gs_mos MO coefficients of the ground state.
160!> \param full_kernel ...
161!> \param debug_forces ...
162!> \par History
163!> * 01.2020 screated [JGH]
164! **************************************************************************************************
165 SUBROUTINE fhxc_force(qs_env, ex_env, gs_mos, full_kernel, debug_forces)
166
167 TYPE(qs_environment_type), POINTER :: qs_env
168 TYPE(excited_energy_type), POINTER :: ex_env
169 TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
170 POINTER :: gs_mos
171 TYPE(full_kernel_env_type), INTENT(IN) :: full_kernel
172 LOGICAL, INTENT(IN) :: debug_forces
173
174 CHARACTER(LEN=*), PARAMETER :: routinen = 'fhxc_force'
175
176 CHARACTER(LEN=default_string_length) :: basis_type
177 INTEGER :: handle, iounit, ispin, mspin, myfun, &
178 n_rep_hf, nao, nao_aux, natom, nkind, &
179 norb(2), nspins, order, spin
180 LOGICAL :: distribute_fock_matrix, do_admm, do_analytic, do_hfx, do_hfxlr, do_hfxsr, &
181 do_numeric, do_sf, gapw, gapw_xc, hfx_treat_lsd_in_core, is_rks_triplets, &
182 s_mstruct_changed, use_virial
183 REAL(kind=dp) :: eh1, eh1c, eps_delta, eps_fit, focc, &
184 fscal, fval, kval, xehartree
185 REAL(kind=dp), DIMENSION(3) :: fodeb
186 TYPE(admm_type), POINTER :: admm_env
187 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
188 TYPE(cp_fm_struct_type), POINTER :: fm_struct, fm_struct_mat
189 TYPE(cp_fm_type) :: cvcmat, vcvec
190 TYPE(cp_fm_type), DIMENSION(:), POINTER :: cpmos, evect
191 TYPE(cp_fm_type), POINTER :: mos, mos2
192 TYPE(cp_logger_type), POINTER :: logger
193 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_fx, matrix_gx, matrix_hfx, &
194 matrix_hfx_admm, matrix_hfx_admm_asymm, matrix_hfx_asymm, matrix_hx, matrix_p, &
195 matrix_p_admm, matrix_px1, matrix_px1_admm, matrix_px1_admm_asymm, matrix_px1_asymm, &
196 matrix_s, matrix_s_aux_fit, matrix_wx1, mdum, mfx, mgx
197 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: mhe, mpe, mpga
198 TYPE(dbcsr_type), POINTER :: dbwork, dbwork_asymm
199 TYPE(dft_control_type), POINTER :: dft_control
200 TYPE(hartree_local_type), POINTER :: hartree_local
201 TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data
202 TYPE(local_rho_type), POINTER :: local_rho_set, local_rho_set_admm, local_rho_set_f, &
203 local_rho_set_f_admm, local_rho_set_g, local_rho_set_g_admm
204 TYPE(mp_para_env_type), POINTER :: para_env
205 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
206 POINTER :: sab, sab_aux_fit, sab_orb, sap_oce
207 TYPE(oce_matrix_type), POINTER :: oce
208 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
209 TYPE(pw_c1d_gs_type) :: rhox_tot_gspace, xv_hartree_gspace
210 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g_aux, rhox_g, rhox_g_aux, rhoxx_g
211 TYPE(pw_env_type), POINTER :: pw_env
212 TYPE(pw_poisson_type), POINTER :: poisson_env
213 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
214 TYPE(pw_r3d_rs_type) :: xv_hartree_rspace
215 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: fxc_rho, fxc_tau, gxc_rho, gxc_tau, &
216 rho_r_aux, rhox_r, rhox_r_aux, rhoxx_r
217 TYPE(qs_force_type), DIMENSION(:), POINTER :: force
218 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
219 TYPE(qs_ks_env_type), POINTER :: ks_env
220 TYPE(qs_rho_type), POINTER :: rho, rho_aux_fit, rhox, rhox_aux
221 TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho_atom_set, rho_atom_set_f, &
222 rho_atom_set_g
223 TYPE(section_vals_type), POINTER :: hfx_section, xc_section
224 TYPE(task_list_type), POINTER :: task_list
225 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
226
227 CALL timeset(routinen, handle)
228
229 logger => cp_get_default_logger()
230 IF (logger%para_env%is_source()) THEN
231 iounit = cp_logger_get_default_unit_nr(logger, local=.true.)
232 ELSE
233 iounit = -1
234 END IF
235
236 CALL get_qs_env(qs_env, dft_control=dft_control)
237 tddfpt_control => dft_control%tddfpt2_control
238 nspins = dft_control%nspins
239 is_rks_triplets = tddfpt_control%rks_triplets .AND. (nspins == 1)
240 IF (tddfpt_control%spinflip == no_sf_tddfpt) THEN
241 do_sf = .false.
242 ELSE
243 do_sf = .true.
244 END IF
245 cpassert(tddfpt_control%kernel == tddfpt_kernel_full)
246 do_hfx = tddfpt_control%do_hfx
247 do_hfxsr = tddfpt_control%do_hfxsr
248 do_hfxlr = tddfpt_control%do_hfxlr
249 do_admm = tddfpt_control%do_admm
250 gapw = dft_control%qs_control%gapw
251 gapw_xc = dft_control%qs_control%gapw_xc
252
253 evect => ex_env%evect
254 matrix_px1 => ex_env%matrix_px1
255 matrix_px1_admm => ex_env%matrix_px1_admm
256 matrix_px1_asymm => ex_env%matrix_px1_asymm
257 matrix_px1_admm_asymm => ex_env%matrix_px1_admm_asymm
258
259 focc = 1.0_dp
260 IF (nspins == 2) focc = 0.5_dp
261 DO ispin = 1, SIZE(evect, 1)
262 ! Calculate (C*X^T + X*C^T)/2
263 CALL dbcsr_set(matrix_px1(ispin)%matrix, 0.0_dp)
264 CALL cp_fm_get_info(evect(ispin), ncol_global=norb(ispin))
265 CALL cp_dbcsr_plus_fm_fm_t(matrix_px1(ispin)%matrix, &
266 matrix_v=evect(ispin), &
267 matrix_g=gs_mos(ispin)%mos_occ, &
268 ncol=norb(ispin), alpha=2.0_dp*focc, symmetry_mode=1)
269
270 ! Calculate (C*X^T - X*C^T)/2
271 CALL dbcsr_set(matrix_px1_asymm(ispin)%matrix, 0.0_dp)
272 CALL cp_fm_get_info(evect(ispin), ncol_global=norb(ispin))
273 CALL cp_dbcsr_plus_fm_fm_t(matrix_px1_asymm(ispin)%matrix, &
274 matrix_v=gs_mos(ispin)%mos_occ, &
275 matrix_g=evect(ispin), &
276 ncol=norb(ispin), alpha=2.0_dp*focc, &
277 symmetry_mode=-1)
278 END DO
279 !
280 CALL get_qs_env(qs_env, ks_env=ks_env, pw_env=pw_env, para_env=para_env)
281 !
282 NULLIFY (hartree_local, local_rho_set, local_rho_set_admm)
283 IF (gapw .OR. gapw_xc) THEN
284 IF (nspins == 2) THEN
285 DO ispin = 1, SIZE(evect, 1)
286 CALL dbcsr_scale(matrix_px1(ispin)%matrix, 2.0_dp)
287 END DO
288 END IF
289 CALL get_qs_env(qs_env, &
290 atomic_kind_set=atomic_kind_set, &
291 qs_kind_set=qs_kind_set)
292 CALL local_rho_set_create(local_rho_set)
293 CALL allocate_rho_atom_internals(local_rho_set%rho_atom_set, atomic_kind_set, &
294 qs_kind_set, dft_control, para_env)
295 IF (gapw) THEN
296 CALL get_qs_env(qs_env, natom=natom)
297 CALL init_rho0(local_rho_set, qs_env, dft_control%qs_control%gapw_control, &
298 zcore=0.0_dp)
299 CALL rho0_s_grid_create(pw_env, local_rho_set%rho0_mpole)
300 CALL hartree_local_create(hartree_local)
301 CALL init_coulomb_local(hartree_local, natom)
302 END IF
303
304 CALL get_qs_env(qs_env=qs_env, oce=oce, sap_oce=sap_oce, sab_orb=sab)
305 CALL create_oce_set(oce)
306 CALL get_qs_env(qs_env=qs_env, nkind=nkind, particle_set=particle_set)
307 CALL allocate_oce_set(oce, nkind)
308 eps_fit = dft_control%qs_control%gapw_control%eps_fit
309 CALL build_oce_matrices(oce%intac, .true., 1, qs_kind_set, particle_set, &
310 sap_oce, eps_fit)
311 CALL set_qs_env(qs_env, oce=oce)
312
313 mpga(1:SIZE(evect, 1), 1:1) => matrix_px1(1:SIZE(evect, 1))
314 CALL calculate_rho_atom_coeff(qs_env, mpga, local_rho_set%rho_atom_set, &
315 qs_kind_set, oce, sab, para_env)
316 CALL prepare_gapw_den(qs_env, local_rho_set, do_rho0=gapw)
317 !
318 CALL local_rho_set_create(local_rho_set_f)
319 CALL allocate_rho_atom_internals(local_rho_set_f%rho_atom_set, atomic_kind_set, &
320 qs_kind_set, dft_control, para_env)
321 CALL calculate_rho_atom_coeff(qs_env, mpga, local_rho_set_f%rho_atom_set, &
322 qs_kind_set, oce, sab, para_env)
323 CALL prepare_gapw_den(qs_env, local_rho_set_f, do_rho0=.false.)
324 !
325 CALL local_rho_set_create(local_rho_set_g)
326 CALL allocate_rho_atom_internals(local_rho_set_g%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_g%rho_atom_set, &
329 qs_kind_set, oce, sab, para_env)
330 CALL prepare_gapw_den(qs_env, local_rho_set_g, do_rho0=.false.)
331 IF (nspins == 2) THEN
332 DO ispin = 1, SIZE(evect, 1)
333 CALL dbcsr_scale(matrix_px1(ispin)%matrix, 0.5_dp)
334 END DO
335 END IF
336 END IF
337 !
338 IF (do_admm) THEN
339 CALL get_qs_env(qs_env, admm_env=admm_env)
340 nao_aux = admm_env%nao_aux_fit
341 nao = admm_env%nao_orb
342 ! Fit the symmetrized and antisymmetrized matrices
343 DO ispin = 1, SIZE(evect, 1)
344
345 CALL copy_dbcsr_to_fm(matrix_px1(ispin)%matrix, admm_env%work_orb_orb)
346 CALL parallel_gemm('N', 'N', nao_aux, nao, nao, &
347 1.0_dp, admm_env%A, admm_env%work_orb_orb, 0.0_dp, &
348 admm_env%work_aux_orb)
349 CALL parallel_gemm('N', 'T', nao_aux, nao_aux, nao, &
350 1.0_dp, admm_env%work_aux_orb, admm_env%A, 0.0_dp, &
351 admm_env%work_aux_aux)
352 CALL copy_fm_to_dbcsr(admm_env%work_aux_aux, matrix_px1_admm(ispin)%matrix, &
353 keep_sparsity=.true.)
354
355 CALL copy_dbcsr_to_fm(matrix_px1_asymm(ispin)%matrix, admm_env%work_orb_orb)
356 CALL parallel_gemm('N', 'N', nao_aux, nao, nao, &
357 1.0_dp, admm_env%A, admm_env%work_orb_orb, 0.0_dp, &
358 admm_env%work_aux_orb)
359 CALL parallel_gemm('N', 'T', nao_aux, nao_aux, nao, &
360 1.0_dp, admm_env%work_aux_orb, admm_env%A, 0.0_dp, &
361 admm_env%work_aux_aux)
362 CALL copy_fm_to_dbcsr(admm_env%work_aux_aux, matrix_px1_admm_asymm(ispin)%matrix, &
363 keep_sparsity=.true.)
364 END DO
365 !
366 IF (admm_env%do_gapw) THEN
367 IF (do_admm .AND. tddfpt_control%admm_xc_correction) THEN
368 IF (admm_env%aux_exch_func == do_admm_aux_exch_func_none) THEN
369 ! nothing to do
370 ELSE
371 CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set)
372 CALL local_rho_set_create(local_rho_set_admm)
373 CALL allocate_rho_atom_internals(local_rho_set_admm%rho_atom_set, atomic_kind_set, &
374 admm_env%admm_gapw_env%admm_kind_set, dft_control, para_env)
375 mpga(1:SIZE(evect, 1), 1:1) => matrix_px1_admm(1:SIZE(evect, 1))
376 CALL get_admm_env(admm_env, sab_aux_fit=sab_aux_fit)
377 CALL calculate_rho_atom_coeff(qs_env, mpga, local_rho_set_admm%rho_atom_set, &
378 admm_env%admm_gapw_env%admm_kind_set, &
379 admm_env%admm_gapw_env%oce, sab_aux_fit, para_env)
380 CALL prepare_gapw_den(qs_env, local_rho_set_admm, do_rho0=.false., &
381 kind_set_external=admm_env%admm_gapw_env%admm_kind_set)
382 !
383 CALL local_rho_set_create(local_rho_set_f_admm)
384 CALL allocate_rho_atom_internals(local_rho_set_f_admm%rho_atom_set, atomic_kind_set, &
385 admm_env%admm_gapw_env%admm_kind_set, dft_control, para_env)
386 CALL calculate_rho_atom_coeff(qs_env, mpga, local_rho_set_f_admm%rho_atom_set, &
387 admm_env%admm_gapw_env%admm_kind_set, &
388 admm_env%admm_gapw_env%oce, sab_aux_fit, para_env)
389 CALL prepare_gapw_den(qs_env, local_rho_set_f_admm, do_rho0=.false., &
390 kind_set_external=admm_env%admm_gapw_env%admm_kind_set)
391 !
392 CALL local_rho_set_create(local_rho_set_g_admm)
393 CALL allocate_rho_atom_internals(local_rho_set_g_admm%rho_atom_set, atomic_kind_set, &
394 admm_env%admm_gapw_env%admm_kind_set, dft_control, para_env)
395 CALL calculate_rho_atom_coeff(qs_env, mpga, local_rho_set_g_admm%rho_atom_set, &
396 admm_env%admm_gapw_env%admm_kind_set, &
397 admm_env%admm_gapw_env%oce, sab_aux_fit, para_env)
398 CALL prepare_gapw_den(qs_env, local_rho_set_g_admm, do_rho0=.false., &
399 kind_set_external=admm_env%admm_gapw_env%admm_kind_set)
400 END IF
401 END IF
402 END IF
403 END IF
404 !
405 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
406 poisson_env=poisson_env)
407
408 ALLOCATE (rhox_r(SIZE(evect, 1)), rhox_g(SIZE(evect, 1)))
409 DO ispin = 1, SIZE(evect, 1)
410 CALL auxbas_pw_pool%create_pw(rhox_r(ispin))
411 CALL auxbas_pw_pool%create_pw(rhox_g(ispin))
412 END DO
413 CALL auxbas_pw_pool%create_pw(rhox_tot_gspace)
414
415 CALL pw_zero(rhox_tot_gspace)
416 DO ispin = 1, SIZE(evect, 1)
417 ! Calculate gridpoint values of the density associated to 2*matrix_px1 = C*X^T + X*C^T
418 IF (nspins == 2) CALL dbcsr_scale(matrix_px1(ispin)%matrix, 2.0_dp)
419 CALL calculate_rho_elec(ks_env=ks_env, matrix_p=matrix_px1(ispin)%matrix, &
420 rho=rhox_r(ispin), rho_gspace=rhox_g(ispin), &
421 soft_valid=gapw)
422 ! rhox_tot_gspace contains the values on the grid points of rhox = sum_munu 4D^X_munu*mu(r)*nu(r)
423 CALL pw_axpy(rhox_g(ispin), rhox_tot_gspace)
424 ! Recover matrix_px1 = (C*X^T + X*C^T)/2
425 IF (nspins == 2) CALL dbcsr_scale(matrix_px1(ispin)%matrix, 0.5_dp)
426 END DO
427
428 IF (gapw_xc) THEN
429 ALLOCATE (rhoxx_r(SIZE(evect, 1)), rhoxx_g(SIZE(evect, 1)))
430 DO ispin = 1, SIZE(evect, 1)
431 CALL auxbas_pw_pool%create_pw(rhoxx_r(ispin))
432 CALL auxbas_pw_pool%create_pw(rhoxx_g(ispin))
433 END DO
434 DO ispin = 1, SIZE(evect, 1)
435 IF (nspins == 2) CALL dbcsr_scale(matrix_px1(ispin)%matrix, 2.0_dp)
436 CALL calculate_rho_elec(ks_env=ks_env, matrix_p=matrix_px1(ispin)%matrix, &
437 rho=rhoxx_r(ispin), rho_gspace=rhoxx_g(ispin), &
438 soft_valid=gapw_xc)
439 IF (nspins == 2) CALL dbcsr_scale(matrix_px1(ispin)%matrix, 0.5_dp)
440 END DO
441 END IF
442
443 CALL get_qs_env(qs_env, matrix_s=matrix_s, force=force)
444
445 IF (.NOT. (is_rks_triplets .OR. do_sf)) THEN
446 CALL auxbas_pw_pool%create_pw(xv_hartree_rspace)
447 CALL auxbas_pw_pool%create_pw(xv_hartree_gspace)
448 ! calculate associated hartree potential
449 IF (gapw) THEN
450 CALL pw_axpy(local_rho_set%rho0_mpole%rho0_s_gs, rhox_tot_gspace)
451 IF (ASSOCIATED(local_rho_set%rho0_mpole%rhoz_cneo_s_gs)) THEN
452 CALL pw_axpy(local_rho_set%rho0_mpole%rhoz_cneo_s_gs, rhox_tot_gspace)
453 END IF
454 END IF
455 CALL pw_poisson_solve(poisson_env, rhox_tot_gspace, xehartree, &
456 xv_hartree_gspace)
457 CALL pw_transfer(xv_hartree_gspace, xv_hartree_rspace)
458 CALL pw_scale(xv_hartree_rspace, xv_hartree_rspace%pw_grid%dvol)
459 !
460 IF (debug_forces) fodeb(1:3) = force(1)%rho_elec(1:3, 1)
461 NULLIFY (matrix_hx)
462 CALL dbcsr_allocate_matrix_set(matrix_hx, nspins)
463 DO ispin = 1, nspins
464 ALLOCATE (matrix_hx(ispin)%matrix)
465 CALL dbcsr_create(matrix_hx(ispin)%matrix, template=matrix_s(1)%matrix)
466 CALL dbcsr_copy(matrix_hx(ispin)%matrix, matrix_s(1)%matrix)
467 CALL dbcsr_set(matrix_hx(ispin)%matrix, 0.0_dp)
468 CALL integrate_v_rspace(qs_env=qs_env, v_rspace=xv_hartree_rspace, &
469 pmat=matrix_px1(ispin), hmat=matrix_hx(ispin), &
470 gapw=gapw, calculate_forces=.true.)
471 END DO
472 IF (debug_forces) THEN
473 fodeb(1:3) = force(1)%rho_elec(1:3, 1) - fodeb(1:3)
474 CALL para_env%sum(fodeb)
475 IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Dx*dKh[Dx] ", fodeb
476 END IF
477 IF (gapw) THEN
478 IF (debug_forces) fodeb(1:3) = force(1)%g0s_Vh_elec(1:3, 1)
479 CALL vh_1c_gg_integrals(qs_env, eh1c, hartree_local%ecoul_1c, local_rho_set, para_env, tddft=.true., &
480 core_2nd=.true.)
481 IF (nspins == 1) THEN
482 kval = 1.0_dp
483 ELSE
484 kval = 0.5_dp
485 END IF
486 CALL integrate_vhg0_rspace(qs_env, xv_hartree_rspace, para_env, calculate_forces=.true., &
487 local_rho_set=local_rho_set, kforce=kval)
488 IF (debug_forces) THEN
489 fodeb(1:3) = force(1)%g0s_Vh_elec(1:3, 1) - fodeb(1:3)
490 CALL para_env%sum(fodeb)
491 IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Dx*dKh[Dx]PAWg0", fodeb
492 END IF
493 IF (debug_forces) fodeb(1:3) = force(1)%Vhxc_atom(1:3, 1)
494 CALL update_ks_atom(qs_env, matrix_hx, matrix_px1, forces=.true., &
495 rho_atom_external=local_rho_set%rho_atom_set)
496 IF (debug_forces) THEN
497 fodeb(1:3) = force(1)%Vhxc_atom(1:3, 1) - fodeb(1:3)
498 CALL para_env%sum(fodeb)
499 IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Dx*dKh[Dx]PAW", fodeb
500 END IF
501 END IF
502 END IF
503
504 ! XC
505 IF (full_kernel%do_exck) THEN
506 cpabort("NYA")
507 END IF
508 NULLIFY (fxc_rho, fxc_tau, gxc_rho, gxc_tau)
509 xc_section => full_kernel%xc_section
510 CALL section_vals_val_get(xc_section, "XC_FUNCTIONAL%_SECTION_PARAMETERS_", &
511 i_val=myfun)
512 IF (.NOT. ((myfun == xc_none) .OR. (tddfpt_control%spinflip == tddfpt_sf_col))) THEN
513 SELECT CASE (ex_env%xc_kernel_method)
514 CASE (xc_kernel_method_best)
515 do_analytic = .true.
516 do_numeric = .true.
517 CASE (xc_kernel_method_analytic)
518 do_analytic = .true.
519 do_numeric = .false.
520 CASE (xc_kernel_method_numeric)
521 do_analytic = .false.
522 do_numeric = .true.
523 CASE DEFAULT
524 cpabort("invalid xc_kernel_method")
525 END SELECT
526 order = ex_env%diff_order
527 eps_delta = ex_env%eps_delta_rho
528
529 IF (gapw_xc) THEN
530 CALL get_qs_env(qs_env=qs_env, ks_env=ks_env, rho_xc=rho)
531 ELSE
532 CALL get_qs_env(qs_env=qs_env, ks_env=ks_env, rho=rho)
533 END IF
534 CALL qs_rho_get(rho, rho_ao=matrix_p)
535 NULLIFY (rhox)
536 ALLOCATE (rhox)
537 ! Create rhox object to collect all information on matrix_px1, including its values on the
538 ! grid points
539 CALL qs_rho_create(rhox)
540 IF (gapw_xc) THEN
541 CALL qs_rho_set(rho_struct=rhox, rho_ao=matrix_px1, rho_r=rhoxx_r, rho_g=rhoxx_g, &
542 rho_r_valid=.true., rho_g_valid=.true.)
543 ELSE
544 CALL qs_rho_set(rho_struct=rhox, rho_ao=matrix_px1, rho_r=rhox_r, rho_g=rhox_g, &
545 rho_r_valid=.true., rho_g_valid=.true.)
546 END IF
547 ! Calculate the exchange-correlation kernel derivative contribution, notice that for open-shell
548 ! rhox_r contains a factor of 2!
549 IF (do_analytic .AND. .NOT. do_numeric) THEN
550 IF (.NOT. do_sf) THEN
551 cpabort("Analytic 3rd EXC derivatives not available")
552 ELSE !TODO
553 CALL qs_fgxc_analytic(rho, rhox, xc_section, auxbas_pw_pool, &
554 fxc_rho, fxc_tau, gxc_rho, gxc_tau, spinflip=do_sf)
555 END IF
556 ELSEIF (do_numeric) THEN
557 IF (do_analytic) THEN
558 CALL qs_fgxc_gdiff(ks_env, rho, rhox, xc_section, order, eps_delta, is_rks_triplets, &
559 fxc_rho, fxc_tau, gxc_rho, gxc_tau, spinflip=do_sf)
560 ELSE
561 CALL qs_fgxc_create(ks_env, rho, rhox, xc_section, order, is_rks_triplets, &
562 fxc_rho, fxc_tau, gxc_rho, gxc_tau)
563 END IF
564 ELSE
565 cpabort("FHXC forces analytic/numeric")
566 END IF
567
568 ! Well, this is a hack :-(
569 ! When qs_rho_set() was called on rhox it assumed ownership of the passed arrays.
570 ! However, these arrays actually belong to ex_env. Hence, we can not call qs_rho_release()
571 ! because this would release the arrays. Instead we're simply going to deallocate rhox.
572 DEALLOCATE (rhox)
573
574 IF (nspins == 2) THEN
575 DO ispin = 1, nspins
576 CALL pw_scale(gxc_rho(ispin), 0.5_dp)
577 IF (ASSOCIATED(gxc_tau)) CALL pw_scale(gxc_tau(ispin), 0.5_dp)
578 END DO
579 END IF
580 IF (gapw .OR. gapw_xc) THEN
581 IF (do_analytic .AND. .NOT. do_numeric) THEN
582 cpabort("Analytic 3rd EXC derivatives not available")
583 ELSEIF (do_numeric) THEN
584 IF (do_analytic) THEN
585 CALL gfxc_atom_diff(qs_env, ex_env%local_rho_set%rho_atom_set, &
586 local_rho_set_f%rho_atom_set, local_rho_set_g%rho_atom_set, &
587 qs_kind_set, xc_section, is_rks_triplets, order, eps_delta)
588 ELSE
589 CALL calculate_gfxc_atom(qs_env, ex_env%local_rho_set%rho_atom_set, &
590 local_rho_set_f%rho_atom_set, local_rho_set_g%rho_atom_set, &
591 qs_kind_set, xc_section, is_rks_triplets, order)
592 END IF
593 ELSE
594 cpabort("FHXC forces analytic/numeric")
595 END IF
596 END IF
597
598 IF (debug_forces) fodeb(1:3) = force(1)%rho_elec(1:3, 1)
599 NULLIFY (matrix_fx)
600 CALL dbcsr_allocate_matrix_set(matrix_fx, SIZE(fxc_rho))
601 DO ispin = 1, SIZE(fxc_rho, 1)
602 ALLOCATE (matrix_fx(ispin)%matrix)
603 CALL dbcsr_create(matrix_fx(ispin)%matrix, template=matrix_s(1)%matrix)
604 CALL dbcsr_copy(matrix_fx(ispin)%matrix, matrix_s(1)%matrix)
605 CALL dbcsr_set(matrix_fx(ispin)%matrix, 0.0_dp)
606 CALL pw_scale(fxc_rho(ispin), fxc_rho(ispin)%pw_grid%dvol)
607 ! Calculate 2sum_sigmatau<munu|fxc|sigmatau>D^X_sigmatau
608 ! fxc_rho here containes a factor of 2
609 CALL integrate_v_rspace(qs_env=qs_env, v_rspace=fxc_rho(ispin), &
610 pmat=matrix_px1(ispin), hmat=matrix_fx(ispin), &
611 gapw=(gapw .OR. gapw_xc), calculate_forces=.true.)
612 END DO
613 IF (debug_forces) THEN
614 fodeb(1:3) = force(1)%rho_elec(1:3, 1) - fodeb(1:3)
615 CALL para_env%sum(fodeb)
616 IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Dx*dfxc[Dx] ", fodeb
617 END IF
618
619 IF (debug_forces) fodeb(1:3) = force(1)%rho_elec(1:3, 1)
620 NULLIFY (matrix_gx)
621 CALL dbcsr_allocate_matrix_set(matrix_gx, nspins)
622 ! Calculate exchange-correlation kernel derivative 2<D^X D^X|gxc|mu nu>
623 ! gxc comes with a factor of 4, so a factor of 1/2 is introduced
624 DO ispin = 1, nspins
625 ALLOCATE (matrix_gx(ispin)%matrix)
626 CALL dbcsr_create(matrix_gx(ispin)%matrix, template=matrix_s(1)%matrix)
627 CALL dbcsr_copy(matrix_gx(ispin)%matrix, matrix_s(1)%matrix)
628 CALL dbcsr_set(matrix_gx(ispin)%matrix, 0.0_dp)
629 CALL pw_scale(gxc_rho(ispin), gxc_rho(ispin)%pw_grid%dvol)
630 CALL pw_scale(gxc_rho(ispin), 0.5_dp)
631 CALL integrate_v_rspace(qs_env=qs_env, v_rspace=gxc_rho(ispin), &
632 pmat=matrix_p(ispin), hmat=matrix_gx(ispin), &
633 gapw=(gapw .OR. gapw_xc), calculate_forces=.true.)
634 CALL dbcsr_scale(matrix_gx(ispin)%matrix, 2.0_dp)
635 END DO
636 IF (debug_forces) THEN
637 fodeb(1:3) = force(1)%rho_elec(1:3, 1) - fodeb(1:3)
638 CALL para_env%sum(fodeb)
639 IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Dx*dgxc[Dx]", fodeb
640 END IF
641 CALL qs_fgxc_release(ks_env, fxc_rho, fxc_tau, gxc_rho, gxc_tau)
642
643 IF (gapw .OR. gapw_xc) THEN
644 IF (debug_forces) fodeb(1:3) = force(1)%Vhxc_atom(1:3, 1)
645 CALL update_ks_atom(qs_env, matrix_fx, matrix_px1, forces=.true., tddft=.true., &
646 rho_atom_external=local_rho_set_f%rho_atom_set, &
647 kintegral=1.0_dp, kforce=1.0_dp)
648 IF (debug_forces) THEN
649 fodeb(1:3) = force(1)%Vhxc_atom(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*dfxc[Dx]PAW ", fodeb
652 END IF
653 IF (debug_forces) fodeb(1:3) = force(1)%Vhxc_atom(1:3, 1)
654 IF (nspins == 1) THEN
655 CALL update_ks_atom(qs_env, matrix_gx, matrix_p, forces=.true., tddft=.true., &
656 rho_atom_external=local_rho_set_g%rho_atom_set, &
657 kscale=0.5_dp)
658 ELSE
659 CALL update_ks_atom(qs_env, matrix_gx, matrix_p, forces=.true., &
660 rho_atom_external=local_rho_set_g%rho_atom_set, &
661 kintegral=0.5_dp, kforce=0.25_dp)
662 END IF
663 IF (debug_forces) THEN
664 fodeb(1:3) = force(1)%Vhxc_atom(1:3, 1) - fodeb(1:3)
665 CALL para_env%sum(fodeb)
666 IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Dx*dgxc[Dx]PAW ", fodeb
667 END IF
668 END IF
669 END IF
670
671 ! ADMM XC correction Exc[rho_admm]
672 IF (do_admm .AND. tddfpt_control%admm_xc_correction .AND. (tddfpt_control%spinflip .NE. tddfpt_sf_col)) THEN
673 IF (admm_env%aux_exch_func == do_admm_aux_exch_func_none) THEN
674 ! nothing to do
675 ELSE
676 IF (.NOT. tddfpt_control%admm_symm) THEN
677 CALL cp_warn(__location__, "Forces need symmetric ADMM kernel corrections")
678 cpabort("ADMM KERNEL CORRECTION")
679 END IF
680 xc_section => admm_env%xc_section_aux
681 CALL get_admm_env(admm_env, rho_aux_fit=rho_aux_fit, matrix_s_aux_fit=matrix_s_aux_fit, &
682 task_list_aux_fit=task_list)
683 basis_type = "AUX_FIT"
684 IF (admm_env%do_gapw) THEN
685 basis_type = "AUX_FIT_SOFT"
686 task_list => admm_env%admm_gapw_env%task_list
687 END IF
688 !
689 NULLIFY (mfx, mgx)
690 CALL dbcsr_allocate_matrix_set(mfx, SIZE(evect, 1))
691 CALL dbcsr_allocate_matrix_set(mgx, nspins)
692 DO ispin = 1, SIZE(evect, 1)
693 ALLOCATE (mfx(ispin)%matrix)
694 CALL dbcsr_create(mfx(ispin)%matrix, template=matrix_s_aux_fit(1)%matrix)
695 CALL dbcsr_copy(mfx(ispin)%matrix, matrix_s_aux_fit(1)%matrix)
696 CALL dbcsr_set(mfx(ispin)%matrix, 0.0_dp)
697 END DO
698 DO ispin = 1, nspins
699 ALLOCATE (mgx(ispin)%matrix)
700 CALL dbcsr_create(mgx(ispin)%matrix, template=matrix_s_aux_fit(1)%matrix)
701 CALL dbcsr_copy(mgx(ispin)%matrix, matrix_s_aux_fit(1)%matrix)
702 CALL dbcsr_set(mgx(ispin)%matrix, 0.0_dp)
703 END DO
704
705 ! ADMM density and response density
706 NULLIFY (rho_g_aux, rho_r_aux, rhox_g_aux, rhox_r_aux)
707 CALL qs_rho_get(rho_aux_fit, rho_r=rho_r_aux, rho_g=rho_g_aux)
708 CALL qs_rho_get(rho_aux_fit, rho_ao=matrix_p_admm)
709 ! rhox_aux
710 ALLOCATE (rhox_r_aux(SIZE(evect, 1)), rhox_g_aux(SIZE(evect, 1)))
711 DO ispin = 1, SIZE(evect, 1)
712 CALL auxbas_pw_pool%create_pw(rhox_r_aux(ispin))
713 CALL auxbas_pw_pool%create_pw(rhox_g_aux(ispin))
714 END DO
715 DO ispin = 1, SIZE(evect, 1)
716 CALL calculate_rho_elec(ks_env=ks_env, matrix_p=matrix_px1_admm(ispin)%matrix, &
717 rho=rhox_r_aux(ispin), rho_gspace=rhox_g_aux(ispin), &
718 basis_type=basis_type, &
719 task_list_external=task_list)
720 END DO
721 !
722 NULLIFY (rhox_aux)
723 ALLOCATE (rhox_aux)
724 CALL qs_rho_create(rhox_aux)
725 CALL qs_rho_set(rho_struct=rhox_aux, rho_ao=matrix_px1_admm, &
726 rho_r=rhox_r_aux, rho_g=rhox_g_aux, &
727 rho_r_valid=.true., rho_g_valid=.true.)
728 IF (do_analytic .AND. .NOT. do_numeric) THEN
729 cpabort("Analytic 3rd derivatives of EXC not available")
730 ELSEIF (do_numeric) THEN
731 IF (do_analytic) THEN
732 CALL qs_fgxc_gdiff(ks_env, rho_aux_fit, rhox_aux, xc_section, order, eps_delta, &
733 is_rks_triplets, fxc_rho, fxc_tau, gxc_rho, gxc_tau)
734 ELSE
735 CALL qs_fgxc_create(ks_env, rho_aux_fit, rhox_aux, xc_section, &
736 order, is_rks_triplets, fxc_rho, fxc_tau, gxc_rho, gxc_tau)
737 END IF
738 ELSE
739 cpabort("FHXC forces analytic/numeric")
740 END IF
741
742 ! Well, this is a hack :-(
743 ! When qs_rho_set() was called on rhox_aux it assumed ownership of the passed arrays.
744 ! However, these arrays actually belong to ex_env. Hence, we can not call qs_rho_release()
745 ! because this would release the arrays. Instead we're simply going to deallocate rhox_aux.
746 DEALLOCATE (rhox_aux)
747
748 DO ispin = 1, SIZE(evect, 1)
749 CALL auxbas_pw_pool%give_back_pw(rhox_r_aux(ispin))
750 CALL auxbas_pw_pool%give_back_pw(rhox_g_aux(ispin))
751 END DO
752 DEALLOCATE (rhox_r_aux, rhox_g_aux)
753 fscal = 1.0_dp
754 IF (nspins == 2) fscal = 2.0_dp
755 !
756 IF (debug_forces) fodeb(1:3) = force(1)%rho_elec(1:3, 1)
757 DO ispin = 1, SIZE(evect, 1)
758 CALL pw_scale(fxc_rho(ispin), fxc_rho(ispin)%pw_grid%dvol)
759 CALL integrate_v_rspace(qs_env=qs_env, v_rspace=fxc_rho(ispin), &
760 hmat=mfx(ispin), &
761 pmat=matrix_px1_admm(ispin), &
762 basis_type=basis_type, &
763 calculate_forces=.true., &
764 force_adm=fscal, &
765 task_list_external=task_list)
766 END DO
767 IF (debug_forces) THEN
768 fodeb(1:3) = force(1)%rho_elec(1:3, 1) - fodeb(1:3)
769 CALL para_env%sum(fodeb)
770 IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Dx*dfxc[Dx]ADMM", fodeb
771 END IF
772
773 IF (debug_forces) fodeb(1:3) = force(1)%rho_elec(1:3, 1)
774 DO ispin = 1, SIZE(evect, 1)
775 CALL pw_scale(gxc_rho(ispin), gxc_rho(ispin)%pw_grid%dvol)
776 CALL pw_scale(gxc_rho(ispin), 0.5_dp)
777 CALL integrate_v_rspace(qs_env=qs_env, v_rspace=gxc_rho(ispin), &
778 hmat=mgx(ispin), &
779 pmat=matrix_p_admm(ispin), &
780 basis_type=basis_type, &
781 calculate_forces=.true., &
782 force_adm=fscal, &
783 task_list_external=task_list)
784 CALL dbcsr_scale(mgx(ispin)%matrix, 2.0_dp)
785 END DO
786 IF (debug_forces) THEN
787 fodeb(1:3) = force(1)%rho_elec(1:3, 1) - fodeb(1:3)
788 CALL para_env%sum(fodeb)
789 IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Dx*dgxc[Dx]ADMM", fodeb
790 END IF
791 CALL qs_fgxc_release(ks_env, fxc_rho, fxc_tau, gxc_rho, gxc_tau)
792 !
793 IF (admm_env%do_gapw) THEN
794 CALL get_admm_env(admm_env, sab_aux_fit=sab_aux_fit)
795 rho_atom_set => admm_env%admm_gapw_env%local_rho_set%rho_atom_set
796 rho_atom_set_f => local_rho_set_f_admm%rho_atom_set
797 rho_atom_set_g => local_rho_set_g_admm%rho_atom_set
798
799 IF (do_analytic .AND. .NOT. do_numeric) THEN
800 cpabort("Analytic 3rd EXC derivatives not available")
801 ELSEIF (do_numeric) THEN
802 IF (do_analytic) THEN
803 CALL gfxc_atom_diff(qs_env, rho_atom_set, &
804 rho_atom_set_f, rho_atom_set_g, &
805 admm_env%admm_gapw_env%admm_kind_set, xc_section, &
806 is_rks_triplets, order, eps_delta)
807 ELSE
808 CALL calculate_gfxc_atom(qs_env, rho_atom_set, &
809 rho_atom_set_f, rho_atom_set_g, &
810 admm_env%admm_gapw_env%admm_kind_set, xc_section, &
811 is_rks_triplets, order)
812 END IF
813 ELSE
814 cpabort("FHXC forces analytic/numeric")
815 END IF
816
817 IF (debug_forces) fodeb(1:3) = force(1)%Vhxc_atom(1:3, 1)
818 IF (nspins == 1) THEN
819 CALL update_ks_atom(qs_env, mfx, matrix_px1_admm, forces=.true., &
820 rho_atom_external=rho_atom_set_f, &
821 kind_set_external=admm_env%admm_gapw_env%admm_kind_set, &
822 oce_external=admm_env%admm_gapw_env%oce, sab_external=sab_aux_fit, &
823 kintegral=2.0_dp, kforce=0.5_dp)
824 ELSE
825 CALL update_ks_atom(qs_env, mfx, matrix_px1_admm, forces=.true., &
826 rho_atom_external=rho_atom_set_f, &
827 kind_set_external=admm_env%admm_gapw_env%admm_kind_set, &
828 oce_external=admm_env%admm_gapw_env%oce, sab_external=sab_aux_fit, &
829 kintegral=2.0_dp, kforce=1.0_dp)
830 END IF
831 IF (debug_forces) THEN
832 fodeb(1:3) = force(1)%Vhxc_atom(1:3, 1) - fodeb(1:3)
833 CALL para_env%sum(fodeb)
834 IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Dx*dfxc[Dx]ADMM-PAW ", fodeb
835 END IF
836 IF (debug_forces) fodeb(1:3) = force(1)%Vhxc_atom(1:3, 1)
837 IF (nspins == 1) THEN
838 CALL update_ks_atom(qs_env, mgx, matrix_p, forces=.true., &
839 rho_atom_external=rho_atom_set_g, &
840 kind_set_external=admm_env%admm_gapw_env%admm_kind_set, &
841 oce_external=admm_env%admm_gapw_env%oce, sab_external=sab_aux_fit, &
842 kintegral=1.0_dp, kforce=0.5_dp)
843 ELSE
844 CALL update_ks_atom(qs_env, mgx, matrix_p, forces=.true., &
845 rho_atom_external=rho_atom_set_g, &
846 kind_set_external=admm_env%admm_gapw_env%admm_kind_set, &
847 oce_external=admm_env%admm_gapw_env%oce, sab_external=sab_aux_fit, &
848 kintegral=1.0_dp, kforce=1.0_dp)
849 END IF
850 IF (debug_forces) THEN
851 fodeb(1:3) = force(1)%Vhxc_atom(1:3, 1) - fodeb(1:3)
852 CALL para_env%sum(fodeb)
853 IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Dx*dgxc[Dx]ADMM-PAW ", fodeb
854 END IF
855 END IF
856 !
857 ! A' fx A - Forces
858 !
859 IF (debug_forces) fodeb(1:3) = force(1)%overlap_admm(1:3, 1)
860 fval = 2.0_dp*real(nspins, kind=dp)
861 CALL admm_projection_derivative(qs_env, mfx, matrix_px1, fval)
862 IF (debug_forces) THEN
863 fodeb(1:3) = force(1)%overlap_admm(1:3, 1) - fodeb(1:3)
864 CALL para_env%sum(fodeb)
865 IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: P*dfXC(P)*S' ", fodeb
866 END IF
867 IF (debug_forces) fodeb(1:3) = force(1)%overlap_admm(1:3, 1)
868 fval = 2.0_dp*real(nspins, kind=dp)
869 CALL admm_projection_derivative(qs_env, mgx, matrix_p, fval)
870 IF (debug_forces) THEN
871 fodeb(1:3) = force(1)%overlap_admm(1:3, 1) - fodeb(1:3)
872 CALL para_env%sum(fodeb)
873 IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: P*dgXC(P)*S' ", fodeb
874 END IF
875 !
876 ! Add ADMM fx/gx to the full basis fx/gx
877 fscal = 1.0_dp
878 IF (nspins == 2) fscal = 2.0_dp
879 nao = admm_env%nao_orb
880 nao_aux = admm_env%nao_aux_fit
881 ALLOCATE (dbwork)
882 CALL dbcsr_create(dbwork, template=matrix_fx(1)%matrix)
883 DO ispin = 1, SIZE(evect, 1)
884 ! fx
885 CALL cp_dbcsr_sm_fm_multiply(mfx(ispin)%matrix, admm_env%A, &
886 admm_env%work_aux_orb, nao)
887 CALL parallel_gemm('T', 'N', nao, nao, nao_aux, &
888 1.0_dp, admm_env%A, admm_env%work_aux_orb, 0.0_dp, &
889 admm_env%work_orb_orb)
890 CALL dbcsr_copy(dbwork, matrix_fx(1)%matrix)
891 CALL dbcsr_set(dbwork, 0.0_dp)
892 CALL copy_fm_to_dbcsr(admm_env%work_orb_orb, dbwork, keep_sparsity=.true.)
893 CALL dbcsr_add(matrix_fx(ispin)%matrix, dbwork, 1.0_dp, fscal)
894 ! gx
895 CALL cp_dbcsr_sm_fm_multiply(mgx(ispin)%matrix, admm_env%A, &
896 admm_env%work_aux_orb, nao)
897 CALL parallel_gemm('T', 'N', nao, nao, nao_aux, &
898 1.0_dp, admm_env%A, admm_env%work_aux_orb, 0.0_dp, &
899 admm_env%work_orb_orb)
900 CALL dbcsr_set(dbwork, 0.0_dp)
901 CALL copy_fm_to_dbcsr(admm_env%work_orb_orb, dbwork, keep_sparsity=.true.)
902 CALL dbcsr_add(matrix_gx(ispin)%matrix, dbwork, 1.0_dp, fscal)
903 END DO
904 CALL dbcsr_release(dbwork)
905 DEALLOCATE (dbwork)
906 CALL dbcsr_deallocate_matrix_set(mfx)
907 CALL dbcsr_deallocate_matrix_set(mgx)
908
909 END IF
910 END IF
911
912 DO ispin = 1, SIZE(evect, 1)
913 CALL auxbas_pw_pool%give_back_pw(rhox_r(ispin))
914 CALL auxbas_pw_pool%give_back_pw(rhox_g(ispin))
915 END DO
916 DEALLOCATE (rhox_r, rhox_g)
917 CALL auxbas_pw_pool%give_back_pw(rhox_tot_gspace)
918 IF (gapw_xc) THEN
919 DO ispin = 1, SIZE(evect, 1)
920 CALL auxbas_pw_pool%give_back_pw(rhoxx_r(ispin))
921 CALL auxbas_pw_pool%give_back_pw(rhoxx_g(ispin))
922 END DO
923 DEALLOCATE (rhoxx_r, rhoxx_g)
924 END IF
925 IF (.NOT. (is_rks_triplets .OR. do_sf)) THEN
926 CALL auxbas_pw_pool%give_back_pw(xv_hartree_rspace)
927 CALL auxbas_pw_pool%give_back_pw(xv_hartree_gspace)
928 END IF
929
930 ! HFX
931 IF (do_hfx) THEN
932 NULLIFY (matrix_hfx, matrix_hfx_asymm)
933 CALL dbcsr_allocate_matrix_set(matrix_hfx, SIZE(evect, 1))
934 CALL dbcsr_allocate_matrix_set(matrix_hfx_asymm, SIZE(evect, 1))
935 DO ispin = 1, SIZE(evect, 1)
936 ALLOCATE (matrix_hfx(ispin)%matrix)
937 CALL dbcsr_create(matrix_hfx(ispin)%matrix, template=matrix_s(1)%matrix)
938 CALL dbcsr_copy(matrix_hfx(ispin)%matrix, matrix_s(1)%matrix)
939 CALL dbcsr_set(matrix_hfx(ispin)%matrix, 0.0_dp)
940
941 ALLOCATE (matrix_hfx_asymm(ispin)%matrix)
942 CALL dbcsr_create(matrix_hfx_asymm(ispin)%matrix, template=matrix_s(1)%matrix, &
943 matrix_type=dbcsr_type_antisymmetric)
944 CALL dbcsr_complete_redistribute(matrix_hfx(ispin)%matrix, matrix_hfx_asymm(ispin)%matrix)
945 END DO
946 !
947 xc_section => full_kernel%xc_section
948 hfx_section => section_vals_get_subs_vals(xc_section, "HF")
949 CALL section_vals_get(hfx_section, n_repetition=n_rep_hf)
950 cpassert(n_rep_hf == 1)
951 CALL section_vals_val_get(hfx_section, "TREAT_LSD_IN_CORE", l_val=hfx_treat_lsd_in_core, &
952 i_rep_section=1)
953 mspin = 1
954 IF (hfx_treat_lsd_in_core) mspin = SIZE(evect, 1)
955 !
956 CALL get_qs_env(qs_env=qs_env, x_data=x_data, s_mstruct_changed=s_mstruct_changed)
957 distribute_fock_matrix = .true.
958 !
959 IF (do_admm) THEN
960 CALL get_admm_env(qs_env%admm_env, matrix_s_aux_fit=matrix_s_aux_fit)
961 NULLIFY (matrix_hfx_admm, matrix_hfx_admm_asymm)
962 CALL dbcsr_allocate_matrix_set(matrix_hfx_admm, SIZE(evect, 1))
963 CALL dbcsr_allocate_matrix_set(matrix_hfx_admm_asymm, SIZE(evect, 1))
964 DO ispin = 1, SIZE(evect, 1)
965 ALLOCATE (matrix_hfx_admm(ispin)%matrix)
966 CALL dbcsr_create(matrix_hfx_admm(ispin)%matrix, template=matrix_s_aux_fit(1)%matrix)
967 CALL dbcsr_copy(matrix_hfx_admm(ispin)%matrix, matrix_s_aux_fit(1)%matrix)
968 CALL dbcsr_set(matrix_hfx_admm(ispin)%matrix, 0.0_dp)
969
970 ALLOCATE (matrix_hfx_admm_asymm(ispin)%matrix)
971 CALL dbcsr_create(matrix_hfx_admm_asymm(ispin)%matrix, template=matrix_s_aux_fit(1)%matrix, &
972 matrix_type=dbcsr_type_antisymmetric)
973 CALL dbcsr_complete_redistribute(matrix_hfx_admm(ispin)%matrix, matrix_hfx_admm_asymm(ispin)%matrix)
974 END DO
975 !
976 NULLIFY (mpe, mhe)
977 ALLOCATE (mpe(SIZE(evect, 1), 1), mhe(SIZE(evect, 1), 1))
978 DO ispin = 1, SIZE(evect)
979 mhe(ispin, 1)%matrix => matrix_hfx_admm(ispin)%matrix
980 mpe(ispin, 1)%matrix => matrix_px1_admm(ispin)%matrix
981 END DO
982 IF (x_data(1, 1)%do_hfx_ri) THEN
983 eh1 = 0.0_dp
984 CALL hfx_ri_update_ks(qs_env, x_data(1, 1)%ri_data, mhe, eh1, rho_ao=mpe, &
985 geometry_did_change=s_mstruct_changed, nspins=nspins, &
986 hf_fraction=x_data(1, 1)%general_parameter%fraction)
987 ELSE
988 DO ispin = 1, mspin
989 eh1 = 0.0
990 CALL integrate_four_center(qs_env, x_data, mhe, eh1, mpe, hfx_section, &
991 para_env, s_mstruct_changed, 1, distribute_fock_matrix, &
992 ispin=ispin, nspins=SIZE(evect, 1))
993 END DO
994 END IF
995 !anti-symmetric density
996 DO ispin = 1, SIZE(evect, 1)
997 mhe(ispin, 1)%matrix => matrix_hfx_admm_asymm(ispin)%matrix
998 mpe(ispin, 1)%matrix => matrix_px1_admm_asymm(ispin)%matrix
999 END DO
1000 IF (x_data(1, 1)%do_hfx_ri) THEN
1001 eh1 = 0.0_dp
1002 CALL hfx_ri_update_ks(qs_env, x_data(1, 1)%ri_data, mhe, eh1, rho_ao=mpe, &
1003 geometry_did_change=s_mstruct_changed, nspins=nspins, &
1004 hf_fraction=x_data(1, 1)%general_parameter%fraction)
1005 ELSE
1006 DO ispin = 1, mspin
1007 eh1 = 0.0
1008 CALL integrate_four_center(qs_env, x_data, mhe, eh1, mpe, hfx_section, &
1009 para_env, s_mstruct_changed, 1, distribute_fock_matrix, &
1010 ispin=ispin, nspins=SIZE(evect, 1))
1011 END DO
1012 END IF
1013 !
1014 nao = admm_env%nao_orb
1015 nao_aux = admm_env%nao_aux_fit
1016 ALLOCATE (dbwork, dbwork_asymm)
1017 CALL dbcsr_create(dbwork, template=matrix_hfx(1)%matrix)
1018 CALL dbcsr_create(dbwork_asymm, template=matrix_hfx(1)%matrix, matrix_type=dbcsr_type_antisymmetric)
1019 DO ispin = 1, SIZE(evect, 1)
1020 CALL cp_dbcsr_sm_fm_multiply(matrix_hfx_admm(ispin)%matrix, admm_env%A, &
1021 admm_env%work_aux_orb, nao)
1022 CALL parallel_gemm('T', 'N', nao, nao, nao_aux, &
1023 1.0_dp, admm_env%A, admm_env%work_aux_orb, 0.0_dp, &
1024 admm_env%work_orb_orb)
1025 CALL dbcsr_copy(dbwork, matrix_hfx(1)%matrix)
1026 CALL dbcsr_set(dbwork, 0.0_dp)
1027 CALL copy_fm_to_dbcsr(admm_env%work_orb_orb, dbwork, keep_sparsity=.true.)
1028 CALL dbcsr_add(matrix_hfx(ispin)%matrix, dbwork, 1.0_dp, 1.0_dp)
1029 !anti-symmetric case
1030 CALL cp_dbcsr_sm_fm_multiply(matrix_hfx_admm_asymm(ispin)%matrix, admm_env%A, &
1031 admm_env%work_aux_orb, nao)
1032 CALL parallel_gemm('T', 'N', nao, nao, nao_aux, &
1033 1.0_dp, admm_env%A, admm_env%work_aux_orb, 0.0_dp, &
1034 admm_env%work_orb_orb)
1035 CALL dbcsr_copy(dbwork_asymm, matrix_hfx_asymm(1)%matrix)
1036 CALL dbcsr_set(dbwork_asymm, 0.0_dp)
1037 CALL copy_fm_to_dbcsr(admm_env%work_orb_orb, dbwork_asymm, keep_sparsity=.true.)
1038 CALL dbcsr_add(matrix_hfx_asymm(ispin)%matrix, dbwork_asymm, 1.0_dp, 1.0_dp)
1039 END DO
1040 CALL dbcsr_release(dbwork)
1041 CALL dbcsr_release(dbwork_asymm)
1042 DEALLOCATE (dbwork, dbwork_asymm)
1043 ! forces
1044 ! ADMM Projection force
1045 IF (debug_forces) fodeb(1:3) = force(1)%overlap_admm(1:3, 1)
1046 fval = 4.0_dp*real(nspins, kind=dp)*0.5_dp !0.5 for symm/anti-symm
1047 CALL admm_projection_derivative(qs_env, matrix_hfx_admm, matrix_px1, fval)
1048 CALL admm_projection_derivative(qs_env, matrix_hfx_admm_asymm, matrix_px1_asymm, fval)
1049 IF (debug_forces) THEN
1050 fodeb(1:3) = force(1)%overlap_admm(1:3, 1) - fodeb(1:3)
1051 CALL para_env%sum(fodeb)
1052 IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: P*Hx(P)*S' ", fodeb
1053 END IF
1054 !
1055 use_virial = .false.
1056 NULLIFY (mdum)
1057 fval = 2.0_dp*real(nspins, kind=dp)*0.5_dp !0.5 factor because of symemtry/anti-symmetry
1058 ! For SF TDDFT integrate_four_center and derivatives_four_center routines introduce a factor of 1/2
1059 IF (do_sf) fval = fval*2.0_dp
1060 IF (debug_forces) fodeb(1:3) = force(1)%fock_4c(1:3, 1)
1061 DO ispin = 1, SIZE(evect, 1)
1062 mpe(ispin, 1)%matrix => matrix_px1_admm(ispin)%matrix
1063 END DO
1064 IF (x_data(1, 1)%do_hfx_ri) THEN
1065 CALL hfx_ri_update_forces(qs_env, x_data(1, 1)%ri_data, nspins, &
1066 x_data(1, 1)%general_parameter%fraction, &
1067 rho_ao=mpe, rho_ao_resp=mdum, &
1068 use_virial=use_virial, rescale_factor=fval)
1069 ELSE
1070 CALL derivatives_four_center(qs_env, mpe, mdum, hfx_section, para_env, 1, use_virial, &
1071 adiabatic_rescale_factor=fval, nspins=SIZE(mpe, 1))
1072 END IF
1073 DO ispin = 1, SIZE(evect, 1)
1074 mpe(ispin, 1)%matrix => matrix_px1_admm_asymm(ispin)%matrix
1075 END DO
1076 IF (x_data(1, 1)%do_hfx_ri) THEN
1077 CALL hfx_ri_update_forces(qs_env, x_data(1, 1)%ri_data, nspins, &
1078 x_data(1, 1)%general_parameter%fraction, &
1079 rho_ao=mpe, rho_ao_resp=mdum, &
1080 use_virial=use_virial, rescale_factor=fval)
1081 ELSE
1082 CALL derivatives_four_center(qs_env, mpe, mdum, hfx_section, para_env, 1, use_virial, &
1083 adiabatic_rescale_factor=fval, nspins=SIZE(mpe, 1))
1084 END IF
1085 IF (debug_forces) THEN
1086 fodeb(1:3) = force(1)%fock_4c(1:3, 1) - fodeb(1:3)
1087 CALL para_env%sum(fodeb)
1088 IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Dx*dhfx'*Dx ", fodeb
1089 END IF
1090 !
1091 DEALLOCATE (mpe, mhe)
1092 !
1093 CALL dbcsr_deallocate_matrix_set(matrix_hfx_admm)
1094 CALL dbcsr_deallocate_matrix_set(matrix_hfx_admm_asymm)
1095 ELSE
1096 NULLIFY (mpe, mhe)
1097 ALLOCATE (mpe(SIZE(evect, 1), 1), mhe(SIZE(evect, 1), 1))
1098 DO ispin = 1, SIZE(evect, 1)
1099 mhe(ispin, 1)%matrix => matrix_hfx(ispin)%matrix
1100 mpe(ispin, 1)%matrix => matrix_px1(ispin)%matrix
1101 END DO
1102 IF (x_data(1, 1)%do_hfx_ri) THEN
1103 eh1 = 0.0_dp
1104 CALL hfx_ri_update_ks(qs_env, x_data(1, 1)%ri_data, mhe, eh1, rho_ao=mpe, &
1105 geometry_did_change=s_mstruct_changed, nspins=nspins, &
1106 hf_fraction=x_data(1, 1)%general_parameter%fraction)
1107 ELSE
1108 DO ispin = 1, mspin
1109 eh1 = 0.0
1110 CALL integrate_four_center(qs_env, x_data, mhe, eh1, mpe, hfx_section, &
1111 para_env, s_mstruct_changed, 1, distribute_fock_matrix, &
1112 ispin=ispin, nspins=SIZE(mpe, 1))
1113 END DO
1114 END IF
1115
1116 !anti-symmetric density matrix
1117 DO ispin = 1, SIZE(evect, 1)
1118 mhe(ispin, 1)%matrix => matrix_hfx_asymm(ispin)%matrix
1119 mpe(ispin, 1)%matrix => matrix_px1_asymm(ispin)%matrix
1120 END DO
1121 IF (x_data(1, 1)%do_hfx_ri) THEN
1122 eh1 = 0.0_dp
1123 CALL hfx_ri_update_ks(qs_env, x_data(1, 1)%ri_data, mhe, eh1, rho_ao=mpe, &
1124 geometry_did_change=s_mstruct_changed, nspins=nspins, &
1125 hf_fraction=x_data(1, 1)%general_parameter%fraction)
1126 ELSE
1127 DO ispin = 1, mspin
1128 eh1 = 0.0
1129 CALL integrate_four_center(qs_env, x_data, mhe, eh1, mpe, hfx_section, &
1130 para_env, s_mstruct_changed, 1, distribute_fock_matrix, &
1131 ispin=ispin, nspins=SIZE(mpe, 1))
1132 END DO
1133 END IF
1134 ! forces
1135 use_virial = .false.
1136 NULLIFY (mdum)
1137 fval = 2.0_dp*real(nspins, kind=dp)*0.5_dp !extra 0.5 factor because of symmetry/antisymemtry
1138 ! For SF TDDFT integrate_four_center and derivatives_four_center routines introduce a factor of 1/2
1139 IF (do_sf) fval = fval*2.0_dp
1140 IF (debug_forces) fodeb(1:3) = force(1)%fock_4c(1:3, 1)
1141 DO ispin = 1, SIZE(evect, 1)
1142 mpe(ispin, 1)%matrix => matrix_px1(ispin)%matrix
1143 END DO
1144 IF (x_data(1, 1)%do_hfx_ri) THEN
1145 CALL hfx_ri_update_forces(qs_env, x_data(1, 1)%ri_data, nspins, &
1146 x_data(1, 1)%general_parameter%fraction, &
1147 rho_ao=mpe, rho_ao_resp=mdum, &
1148 use_virial=use_virial, rescale_factor=fval)
1149 ELSE
1150 CALL derivatives_four_center(qs_env, mpe, mdum, hfx_section, para_env, 1, use_virial, &
1151 adiabatic_rescale_factor=fval, nspins=SIZE(mpe, 1))
1152 END IF
1153 DO ispin = 1, SIZE(evect, 1)
1154 mpe(ispin, 1)%matrix => matrix_px1_asymm(ispin)%matrix
1155 END DO
1156 IF (x_data(1, 1)%do_hfx_ri) THEN
1157 CALL hfx_ri_update_forces(qs_env, x_data(1, 1)%ri_data, nspins, &
1158 x_data(1, 1)%general_parameter%fraction, &
1159 rho_ao=mpe, rho_ao_resp=mdum, &
1160 use_virial=use_virial, rescale_factor=fval)
1161 ELSE
1162 CALL derivatives_four_center(qs_env, mpe, mdum, hfx_section, para_env, 1, use_virial, &
1163 adiabatic_rescale_factor=fval, nspins=SIZE(mpe, 1))
1164 END IF
1165 IF (debug_forces) THEN
1166 fodeb(1:3) = force(1)%fock_4c(1:3, 1) - fodeb(1:3)
1167 CALL para_env%sum(fodeb)
1168 IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Dx*dhfx*Dx ", fodeb
1169 END IF
1170 !
1171 DEALLOCATE (mpe, mhe)
1172 END IF
1173 fval = 2.0_dp*real(nspins, kind=dp)*0.5_dp !extra 0.5 because of symm/antisymm
1174 ! For SF TDDFT integrate_four_center and derivatives_four_center routines introduce a factor of 1/2
1175 IF (do_sf) fval = fval*2.0_dp
1176 DO ispin = 1, SIZE(evect, 1)
1177 CALL dbcsr_scale(matrix_hfx(ispin)%matrix, fval)
1178 CALL dbcsr_scale(matrix_hfx_asymm(ispin)%matrix, fval)
1179 END DO
1180 END IF
1181
1182 IF (gapw .OR. gapw_xc) THEN
1183 CALL local_rho_set_release(local_rho_set)
1184 CALL local_rho_set_release(local_rho_set_f)
1185 CALL local_rho_set_release(local_rho_set_g)
1186 IF (gapw) THEN
1187 CALL hartree_local_release(hartree_local)
1188 END IF
1189 END IF
1190 IF (do_admm) THEN
1191 IF (admm_env%do_gapw) THEN
1192 IF (tddfpt_control%admm_xc_correction) THEN
1193 IF (qs_env%admm_env%aux_exch_func /= do_admm_aux_exch_func_none) THEN
1194 CALL local_rho_set_release(local_rho_set_admm)
1195 CALL local_rho_set_release(local_rho_set_f_admm)
1196 CALL local_rho_set_release(local_rho_set_g_admm)
1197 END IF
1198 END IF
1199 END IF
1200 END IF
1201
1202 ! HFX short range
1203 IF (do_hfxsr) THEN
1204 cpabort("HFXSR not implemented")
1205 END IF
1206 ! HFX long range
1207 IF (do_hfxlr) THEN
1208 cpabort("HFXLR not implemented")
1209 END IF
1210
1211 CALL get_qs_env(qs_env, sab_orb=sab_orb)
1212 NULLIFY (matrix_wx1)
1213 CALL dbcsr_allocate_matrix_set(matrix_wx1, nspins)
1214 cpmos => ex_env%cpmos
1215 focc = 2.0_dp
1216 IF (nspins == 2) focc = 1.0_dp
1217
1218 ! Initialize mos and dimensions of occupied space
1219 ! In the following comments mos is referred to as Ca and mos2 as Cb
1220 spin = 1
1221 mos => gs_mos(1)%mos_occ
1222 CALL cp_fm_get_info(mos, ncol_global=norb(1))
1223 IF (nspins == 2) THEN
1224 mos2 => gs_mos(2)%mos_occ
1225 CALL cp_fm_get_info(mos2, ncol_global=norb(2))
1226 END IF
1227 ! Build response vector, Eq. 49, and the third term of \Lamda_munu, Eq. 51
1228 DO ispin = 1, nspins
1229
1230 ! Initialize mos and dimensions of occupied space
1231 IF (.NOT. do_sf) THEN
1232 spin = ispin
1233 mos => gs_mos(ispin)%mos_occ
1234 mos2 => gs_mos(ispin)%mos_occ
1235 END IF
1236
1237 ! Create working fields for the response vector
1238 CALL cp_fm_create(vcvec, gs_mos(ispin)%mos_occ%matrix_struct, "vcvec")
1239 CALL cp_fm_get_info(vcvec, matrix_struct=fm_struct, nrow_global=nao)
1240 CALL cp_fm_struct_create(fm_struct_mat, context=fm_struct%context, nrow_global=norb(spin), &
1241 ncol_global=norb(ispin), para_env=fm_struct%para_env)
1242 CALL cp_fm_create(cvcmat, fm_struct_mat)
1243 CALL cp_fm_struct_release(fm_struct_mat)
1244 ! Allocate and initialize the Lambda matrix
1245 ALLOCATE (matrix_wx1(ispin)%matrix)
1246 CALL dbcsr_create(matrix=matrix_wx1(ispin)%matrix, template=matrix_s(1)%matrix)
1247 CALL cp_dbcsr_alloc_block_from_nbl(matrix_wx1(ispin)%matrix, sab_orb)
1248 CALL dbcsr_set(matrix_wx1(ispin)%matrix, 0.0_dp)
1249
1250 ! Add Hartree contributions to the perturbation vector
1251 IF (.NOT. (is_rks_triplets .OR. do_sf)) THEN
1252 CALL cp_dbcsr_sm_fm_multiply(matrix_hx(ispin)%matrix, evect(ispin), &
1253 cpmos(ispin), norb(ispin), alpha=focc, beta=1.0_dp)
1254 CALL cp_dbcsr_sm_fm_multiply(matrix_hx(ispin)%matrix, mos, vcvec, norb(ispin), alpha=1.0_dp, beta=0.0_dp)
1255 CALL parallel_gemm("T", "N", norb(ispin), norb(ispin), nao, 1.0_dp, mos, vcvec, 0.0_dp, cvcmat)
1256 CALL parallel_gemm("N", "N", nao, norb(ispin), norb(ispin), 1.0_dp, evect(ispin), cvcmat, 0.0_dp, vcvec)
1257 CALL cp_dbcsr_sm_fm_multiply(matrix_s(1)%matrix, vcvec, cpmos(ispin), &
1258 norb(ispin), alpha=-focc, beta=1.0_dp)
1259 !
1260 CALL cp_dbcsr_plus_fm_fm_t(matrix_wx1(ispin)%matrix, matrix_v=mos, matrix_g=vcvec, &
1261 ncol=norb(ispin), alpha=2.0_dp, symmetry_mode=1)
1262 END IF
1263 ! Add exchange-correlation kernel and exchange-correlation kernel derivative contributions to the response vector
1264 IF ((myfun /= xc_none) .AND. (tddfpt_control%spinflip /= tddfpt_sf_col)) THEN
1265
1266 ! XC Kernel contributions
1267 ! For spin-flip excitations this is the only contribution to the alpha response vector
1268 IF (.NOT. (do_sf .AND. (ispin .EQ. 2))) THEN
1269 ! F*X
1270 CALL cp_dbcsr_sm_fm_multiply(matrix_fx(spin)%matrix, evect(spin), &
1271 cpmos(ispin), norb(ispin), alpha=focc, beta=1.0_dp)
1272 END IF
1273 ! For spin-flip excitations this is the only contribution to the beta response vector
1274 IF (.NOT. (do_sf .AND. (ispin .EQ. 1))) THEN
1275 ! F*Cb
1276 CALL cp_dbcsr_sm_fm_multiply(matrix_fx(spin)%matrix, mos2, vcvec, norb(ispin), alpha=1.0_dp, beta=0.0_dp)
1277 ! Ca^T*F*Cb
1278 CALL parallel_gemm("T", "N", norb(spin), norb(ispin), nao, 1.0_dp, mos, vcvec, 0.0_dp, cvcmat)
1279 ! X*Ca^T*F*Cb
1280 CALL parallel_gemm("N", "N", nao, norb(ispin), norb(spin), 1.0_dp, evect(spin), cvcmat, 0.0_dp, vcvec)
1281 ! -S*X*Ca^T*F*Cb
1282 CALL cp_dbcsr_sm_fm_multiply(matrix_s(1)%matrix, vcvec, cpmos(ispin), &
1283 norb(ispin), alpha=-focc, beta=1.0_dp)
1284 ! Add contributions to the \Lambda_munu for the perturbed overlap matrix term, third term of Eq. 51
1285 ! 2X*Ca^T*F*Cb*Cb^T
1286 CALL cp_dbcsr_plus_fm_fm_t(matrix_wx1(ispin)%matrix, matrix_v=vcvec, matrix_g=gs_mos(ispin)%mos_occ, &
1287 ncol=norb(ispin), alpha=2.0_dp, symmetry_mode=1)
1288 END IF
1289 !
1290
1291 ! XC g (third functional derivative) contributions
1292 ! g*Ca*focc
1293 CALL cp_dbcsr_sm_fm_multiply(matrix_gx(ispin)%matrix, gs_mos(ispin)%mos_occ, &
1294 cpmos(ispin), norb(ispin), alpha=focc, beta=1.0_dp)
1295 ! Add contributions to the \Lambda_munu for the perturbed overlap matrix term, third term of Eq. 51
1296 ! g*Ca
1297 CALL cp_dbcsr_sm_fm_multiply(matrix_gx(ispin)%matrix, gs_mos(ispin)%mos_occ, vcvec, norb(ispin), &
1298 alpha=1.0_dp, beta=0.0_dp)
1299 ! Ca^T*g*Ca
1300 CALL parallel_gemm("T", "N", norb(ispin), norb(ispin), nao, 1.0_dp, gs_mos(ispin)%mos_occ, vcvec, 0.0_dp, cvcmat)
1301 ! Ca*Ca^T*g*Ca
1302 CALL parallel_gemm("N", "N", nao, norb(ispin), norb(ispin), 1.0_dp, gs_mos(ispin)%mos_occ, cvcmat, 0.0_dp, vcvec)
1303 ! Ca*Ca^T*g*Ca*Ca^T
1304 CALL cp_dbcsr_plus_fm_fm_t(matrix_wx1(ispin)%matrix, matrix_v=vcvec, matrix_g=gs_mos(ispin)%mos_occ, &
1305 ncol=norb(ispin), alpha=1.0_dp, symmetry_mode=1)
1306 !
1307 END IF
1308 ! Add Fock contributions to the response vector
1309 IF (do_hfx) THEN
1310 ! For spin-flip excitations this is the only contribution to the alpha response vector
1311 IF (.NOT. (do_sf .AND. (ispin .EQ. 2))) THEN
1312 ! F^sym*X
1313 CALL cp_dbcsr_sm_fm_multiply(matrix_hfx(spin)%matrix, evect(spin), &
1314 cpmos(ispin), norb(ispin), alpha=focc, beta=1.0_dp)
1315 ! F^asym*X
1316 CALL cp_dbcsr_sm_fm_multiply(matrix_hfx_asymm(spin)%matrix, evect(spin), &
1317 cpmos(ispin), norb(ispin), alpha=focc, beta=1.0_dp)
1318 END IF
1319
1320 ! For spin-flip excitations this is the only contribution to the beta response vector
1321 IF (.NOT. (do_sf .AND. (ispin .EQ. 1))) THEN
1322 ! F^sym*Cb
1323 CALL cp_dbcsr_sm_fm_multiply(matrix_hfx(spin)%matrix, mos2, vcvec, norb(ispin), alpha=1.0_dp, beta=0.0_dp)
1324 ! -F^asym*Cb
1325 CALL cp_dbcsr_sm_fm_multiply(matrix_hfx_asymm(spin)%matrix, mos2, vcvec, norb(ispin), &
1326 alpha=1.0_dp, beta=1.0_dp)
1327 ! Ca^T*F*Cb
1328 CALL parallel_gemm("T", "N", norb(spin), norb(ispin), nao, 1.0_dp, mos, vcvec, 0.0_dp, cvcmat)
1329 ! X*Ca^T*F*Cb
1330 CALL parallel_gemm("N", "N", nao, norb(ispin), norb(spin), 1.0_dp, evect(spin), cvcmat, 0.0_dp, vcvec)
1331 ! -S*X*Ca^T*F*Cb
1332 CALL cp_dbcsr_sm_fm_multiply(matrix_s(1)%matrix, vcvec, cpmos(ispin), &
1333 norb(ispin), alpha=-focc, beta=1.0_dp)
1334 ! Add contributions to the \Lambda_munu for the perturbed overlap matrix term, third term of Eq. 51
1335 ! 2X*Ca^T*F*Cb*Cb^T
1336 CALL cp_dbcsr_plus_fm_fm_t(matrix_wx1(ispin)%matrix, matrix_v=vcvec, matrix_g=mos2, &
1337 ncol=norb(ispin), alpha=2.0_dp, symmetry_mode=1)
1338 END IF
1339 END IF
1340 !
1341 CALL cp_fm_release(vcvec)
1342 CALL cp_fm_release(cvcmat)
1343 END DO
1344
1345 IF (.NOT. (is_rks_triplets .OR. do_sf)) THEN
1346 CALL dbcsr_deallocate_matrix_set(matrix_hx)
1347 END IF
1348 IF (ASSOCIATED(ex_env%matrix_wx1)) CALL dbcsr_deallocate_matrix_set(ex_env%matrix_wx1)
1349 ex_env%matrix_wx1 => matrix_wx1
1350 IF (.NOT. ((myfun == xc_none) .OR. (tddfpt_control%spinflip == tddfpt_sf_col))) THEN
1351 CALL dbcsr_deallocate_matrix_set(matrix_fx)
1352 CALL dbcsr_deallocate_matrix_set(matrix_gx)
1353 END IF
1354 IF (do_hfx) THEN
1355 CALL dbcsr_deallocate_matrix_set(matrix_hfx)
1356 CALL dbcsr_deallocate_matrix_set(matrix_hfx_asymm)
1357 END IF
1358
1359 CALL timestop(handle)
1360
1361 END SUBROUTINE fhxc_force
1362
1363! **************************************************************************************************
1364!> \brief Simplified Tamm Dancoff approach (sTDA). Kernel contribution to forces
1365!> \param qs_env ...
1366!> \param ex_env ...
1367!> \param gs_mos ...
1368!> \param stda_env ...
1369!> \param sub_env ...
1370!> \param work ...
1371!> \param debug_forces ...
1372! **************************************************************************************************
1373 SUBROUTINE stda_force(qs_env, ex_env, gs_mos, stda_env, sub_env, work, debug_forces)
1374
1375 TYPE(qs_environment_type), POINTER :: qs_env
1376 TYPE(excited_energy_type), POINTER :: ex_env
1377 TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
1378 POINTER :: gs_mos
1379 TYPE(stda_env_type), POINTER :: stda_env
1380 TYPE(tddfpt_subgroup_env_type) :: sub_env
1381 TYPE(tddfpt_work_matrices) :: work
1382 LOGICAL, INTENT(IN) :: debug_forces
1383
1384 CHARACTER(len=*), PARAMETER :: routinen = 'stda_force'
1385
1386 INTEGER :: atom_i, atom_j, ewald_type, handle, i, &
1387 ia, iatom, idimk, ikind, iounit, is, &
1388 ispin, jatom, jkind, jspin, nao, &
1389 natom, norb, nsgf, nspins
1390 INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind, first_sgf, kind_of, &
1391 last_sgf
1392 INTEGER, DIMENSION(2) :: nactive, nlim
1393 LOGICAL :: calculate_forces, do_coulomb, do_ewald, &
1394 found, is_rks_triplets, use_virial
1395 REAL(kind=dp) :: alpha, bp, dgabr, dr, eta, fdim, gabr, &
1396 hfx, rbeta, spinfac, xfac
1397 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: tcharge, tv
1398 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: gtcharge
1399 REAL(kind=dp), DIMENSION(3) :: fij, fodeb, rij
1400 REAL(kind=dp), DIMENSION(:, :), POINTER :: gab, pblock
1401 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1402 TYPE(cell_type), POINTER :: cell
1403 TYPE(cp_fm_struct_type), POINTER :: fmstruct, fmstruct_mat, fmstructjspin
1404 TYPE(cp_fm_type) :: cvcmat, cvec, cvecjspin, t0matrix, &
1405 t1matrix, vcvec, xvec
1406 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: xtransformed
1407 TYPE(cp_fm_type), DIMENSION(:), POINTER :: cpmos, x
1408 TYPE(cp_fm_type), POINTER :: ct, ctjspin, ucmatrix, uxmatrix
1409 TYPE(cp_logger_type), POINTER :: logger
1410 TYPE(dbcsr_iterator_type) :: iter
1411 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: gamma_matrix, matrix_plo, matrix_s, &
1412 matrix_wx1, scrm
1413 TYPE(dbcsr_type) :: pdens, ptrans
1414 TYPE(dbcsr_type), POINTER :: tempmat
1415 TYPE(dft_control_type), POINTER :: dft_control
1416 TYPE(ewald_environment_type), POINTER :: ewald_env
1417 TYPE(ewald_pw_type), POINTER :: ewald_pw
1418 TYPE(mp_para_env_type), POINTER :: para_env
1419 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
1420 POINTER :: n_list, sab_orb
1421 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1422 TYPE(qs_force_type), DIMENSION(:), POINTER :: force
1423 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1424 TYPE(qs_ks_env_type), POINTER :: ks_env
1425 TYPE(stda_control_type), POINTER :: stda_control
1426 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
1427 TYPE(virial_type), POINTER :: virial
1428
1429 CALL timeset(routinen, handle)
1430
1431 cpassert(ASSOCIATED(ex_env))
1432 cpassert(ASSOCIATED(gs_mos))
1433
1434 logger => cp_get_default_logger()
1435 IF (logger%para_env%is_source()) THEN
1436 iounit = cp_logger_get_default_unit_nr(logger, local=.true.)
1437 ELSE
1438 iounit = -1
1439 END IF
1440
1441 CALL get_qs_env(qs_env, dft_control=dft_control)
1442 tddfpt_control => dft_control%tddfpt2_control
1443 stda_control => tddfpt_control%stda_control
1444 nspins = dft_control%nspins
1445 is_rks_triplets = tddfpt_control%rks_triplets .AND. (nspins == 1)
1446
1447 x => ex_env%evect
1448
1449 nactive(:) = stda_env%nactive(:)
1450 xfac = 2.0_dp
1451 spinfac = 2.0_dp
1452 IF (nspins == 2) spinfac = 1.0_dp
1453 NULLIFY (matrix_wx1)
1454 CALL dbcsr_allocate_matrix_set(matrix_wx1, nspins)
1455 NULLIFY (matrix_plo)
1456 CALL dbcsr_allocate_matrix_set(matrix_plo, nspins)
1457
1458 IF (nspins == 1 .AND. is_rks_triplets) THEN
1459 do_coulomb = .false.
1460 ELSE
1461 do_coulomb = .true.
1462 END IF
1463 do_ewald = stda_control%do_ewald
1464
1465 CALL get_qs_env(qs_env, para_env=para_env, force=force)
1466
1467 CALL get_qs_env(qs_env, natom=natom, cell=cell, &
1468 particle_set=particle_set, qs_kind_set=qs_kind_set)
1469 ALLOCATE (first_sgf(natom))
1470 ALLOCATE (last_sgf(natom))
1471 CALL get_particle_set(particle_set, qs_kind_set, first_sgf=first_sgf, last_sgf=last_sgf)
1472
1473 CALL get_qs_env(qs_env, ks_env=ks_env, matrix_s=matrix_s, sab_orb=sab_orb, atomic_kind_set=atomic_kind_set)
1474 CALL get_atomic_kind_set(atomic_kind_set=atomic_kind_set, kind_of=kind_of, atom_of_kind=atom_of_kind)
1475
1476 ! calculate Loewdin transformed Davidson trial vector tilde(X)=S^1/2*X
1477 ! and tilde(tilde(X))=S^1/2_A*tilde(X)_A
1478 ALLOCATE (xtransformed(nspins))
1479 DO ispin = 1, nspins
1480 NULLIFY (fmstruct)
1481 ct => work%ctransformed(ispin)
1482 CALL cp_fm_get_info(ct, matrix_struct=fmstruct)
1483 CALL cp_fm_create(matrix=xtransformed(ispin), matrix_struct=fmstruct, name="XTRANSFORMED")
1484 END DO
1485 CALL get_lowdin_x(work%shalf, x, xtransformed)
1486
1487 ALLOCATE (tcharge(natom), gtcharge(natom, 4))
1488
1489 cpmos => ex_env%cpmos
1490
1491 DO ispin = 1, nspins
1492 ct => work%ctransformed(ispin)
1493 CALL cp_fm_get_info(ct, matrix_struct=fmstruct, nrow_global=nsgf)
1494 ALLOCATE (tv(nsgf))
1495 CALL cp_fm_create(cvec, fmstruct)
1496 CALL cp_fm_create(xvec, fmstruct)
1497 !
1498 ALLOCATE (matrix_wx1(ispin)%matrix)
1499 CALL dbcsr_create(matrix=matrix_wx1(ispin)%matrix, template=matrix_s(1)%matrix)
1500 CALL cp_dbcsr_alloc_block_from_nbl(matrix_wx1(ispin)%matrix, sab_orb)
1501 CALL dbcsr_set(matrix_wx1(ispin)%matrix, 0.0_dp)
1502 ALLOCATE (matrix_plo(ispin)%matrix)
1503 CALL dbcsr_create(matrix=matrix_plo(ispin)%matrix, template=matrix_s(1)%matrix)
1504 CALL cp_dbcsr_alloc_block_from_nbl(matrix_plo(ispin)%matrix, sab_orb)
1505 CALL dbcsr_set(matrix_plo(ispin)%matrix, 0.0_dp)
1506 !
1507 ! *** Coulomb contribution
1508 !
1509 IF (do_coulomb) THEN
1510 !
1511 IF (debug_forces) fodeb(1:3) = force(1)%rho_elec(1:3, 1)
1512 !
1513 tcharge(:) = 0.0_dp
1514 DO jspin = 1, nspins
1515 ctjspin => work%ctransformed(jspin)
1516 CALL cp_fm_get_info(ctjspin, matrix_struct=fmstructjspin)
1517 CALL cp_fm_get_info(ctjspin, matrix_struct=fmstructjspin, nrow_global=nsgf)
1518 CALL cp_fm_create(cvecjspin, fmstructjspin)
1519 ! CV(mu,j) = CT(mu,j)*XT(mu,j)
1520 CALL cp_fm_schur_product(ctjspin, xtransformed(jspin), cvecjspin)
1521 ! TV(mu) = SUM_j CV(mu,j)
1522 CALL cp_fm_vectorssum(cvecjspin, tv, "R")
1523 ! contract charges
1524 ! TC(a) = SUM_(mu of a) TV(mu)
1525 DO ia = 1, natom
1526 DO is = first_sgf(ia), last_sgf(ia)
1527 tcharge(ia) = tcharge(ia) + tv(is)
1528 END DO
1529 END DO
1530 CALL cp_fm_release(cvecjspin)
1531 END DO !jspin
1532 ! Apply tcharge*gab -> gtcharge
1533 ! gT(b) = SUM_a g(a,b)*TC(a)
1534 ! gab = work%gamma_exchange(1)%matrix
1535 gtcharge = 0.0_dp
1536 ! short range contribution
1537 NULLIFY (gamma_matrix)
1538 CALL setup_gamma(qs_env, stda_env, sub_env, gamma_matrix, ndim=4)
1539 tempmat => gamma_matrix(1)%matrix
1540 CALL dbcsr_iterator_start(iter, tempmat)
1541 DO WHILE (dbcsr_iterator_blocks_left(iter))
1542 CALL dbcsr_iterator_next_block(iter, iatom, jatom, gab)
1543 gtcharge(iatom, 1) = gtcharge(iatom, 1) + gab(1, 1)*tcharge(jatom)
1544 IF (iatom /= jatom) THEN
1545 gtcharge(jatom, 1) = gtcharge(jatom, 1) + gab(1, 1)*tcharge(iatom)
1546 END IF
1547 DO idimk = 2, 4
1548 fdim = -1.0_dp
1549 CALL dbcsr_get_block_p(matrix=gamma_matrix(idimk)%matrix, &
1550 row=iatom, col=jatom, block=gab, found=found)
1551 IF (found) THEN
1552 gtcharge(iatom, idimk) = gtcharge(iatom, idimk) + gab(1, 1)*tcharge(jatom)
1553 IF (iatom /= jatom) THEN
1554 gtcharge(jatom, idimk) = gtcharge(jatom, idimk) + fdim*gab(1, 1)*tcharge(iatom)
1555 END IF
1556 END IF
1557 END DO
1558 END DO
1559 CALL dbcsr_iterator_stop(iter)
1560 CALL dbcsr_deallocate_matrix_set(gamma_matrix)
1561 ! Ewald long range contribution
1562 IF (do_ewald) THEN
1563 ewald_env => work%ewald_env
1564 ewald_pw => work%ewald_pw
1565 CALL ewald_env_get(ewald_env, alpha=alpha, ewald_type=ewald_type)
1566 CALL get_qs_env(qs_env=qs_env, sab_orb=n_list, virial=virial)
1567 use_virial = .false.
1568 calculate_forces = .false.
1569 CALL tb_ewald_overlap(gtcharge, tcharge, alpha, n_list, virial, use_virial)
1570 CALL tb_spme_evaluate(ewald_env, ewald_pw, particle_set, cell, &
1571 gtcharge, tcharge, calculate_forces, virial, use_virial)
1572 ! add self charge interaction contribution
1573 IF (para_env%is_source()) THEN
1574 gtcharge(:, 1) = gtcharge(:, 1) - 2._dp*alpha*oorootpi*tcharge(:)
1575 END IF
1576 ELSE
1577 nlim = get_limit(natom, para_env%num_pe, para_env%mepos)
1578 DO iatom = nlim(1), nlim(2)
1579 DO jatom = 1, iatom - 1
1580 rij = particle_set(iatom)%r - particle_set(jatom)%r
1581 rij = pbc(rij, cell)
1582 dr = sqrt(sum(rij(:)**2))
1583 IF (dr > 1.e-6_dp) THEN
1584 gtcharge(iatom, 1) = gtcharge(iatom, 1) + tcharge(jatom)/dr
1585 gtcharge(jatom, 1) = gtcharge(jatom, 1) + tcharge(iatom)/dr
1586 DO idimk = 2, 4
1587 gtcharge(iatom, idimk) = gtcharge(iatom, idimk) + rij(idimk - 1)*tcharge(jatom)/dr**3
1588 gtcharge(jatom, idimk) = gtcharge(jatom, idimk) - rij(idimk - 1)*tcharge(iatom)/dr**3
1589 END DO
1590 END IF
1591 END DO
1592 END DO
1593 END IF
1594 CALL para_env%sum(gtcharge(:, 1))
1595 ! expand charges
1596 ! TV(mu) = TC(a of mu)
1597 tv(1:nsgf) = 0.0_dp
1598 DO ia = 1, natom
1599 DO is = first_sgf(ia), last_sgf(ia)
1600 tv(is) = gtcharge(ia, 1)
1601 END DO
1602 END DO
1603 !
1604 DO iatom = 1, natom
1605 ikind = kind_of(iatom)
1606 atom_i = atom_of_kind(iatom)
1607 DO i = 1, 3
1608 fij(i) = spinfac*spinfac*gtcharge(iatom, i + 1)*tcharge(iatom)
1609 END DO
1610 force(ikind)%rho_elec(1, atom_i) = force(ikind)%rho_elec(1, atom_i) - fij(1)
1611 force(ikind)%rho_elec(2, atom_i) = force(ikind)%rho_elec(2, atom_i) - fij(2)
1612 force(ikind)%rho_elec(3, atom_i) = force(ikind)%rho_elec(3, atom_i) - fij(3)
1613 END DO
1614 !
1615 IF (debug_forces) THEN
1616 fodeb(1:3) = force(1)%rho_elec(1:3, 1) - fodeb(1:3)
1617 CALL para_env%sum(fodeb)
1618 IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Coul[X] ", fodeb
1619 END IF
1620 norb = nactive(ispin)
1621 ! forces from Lowdin charge derivative
1622 CALL cp_fm_get_info(work%S_C0_C0T(ispin), matrix_struct=fmstruct)
1623 CALL cp_fm_create(t0matrix, matrix_struct=fmstruct, name="T0 SCRATCH")
1624 CALL cp_fm_create(t1matrix, matrix_struct=fmstruct, name="T1 SCRATCH")
1625 ALLOCATE (ucmatrix)
1626 CALL fm_pool_create_fm(work%fm_pool_ao_mo_occ(ispin)%pool, ucmatrix)
1627 ALLOCATE (uxmatrix)
1628 CALL fm_pool_create_fm(work%fm_pool_ao_mo_occ(ispin)%pool, uxmatrix)
1629 ct => work%ctransformed(ispin)
1630 CALL cp_fm_to_fm(ct, cvec)
1631 CALL cp_fm_row_scale(cvec, tv)
1632 CALL parallel_gemm('T', 'N', nsgf, norb, nsgf, 1.0_dp, work%S_eigenvectors, &
1633 cvec, 0.0_dp, ucmatrix)
1634 CALL parallel_gemm('T', 'N', nsgf, norb, nsgf, 1.0_dp, work%S_eigenvectors, &
1635 x(ispin), 0.0_dp, uxmatrix)
1636 CALL parallel_gemm('N', 'T', nsgf, nsgf, norb, 1.0_dp, uxmatrix, ucmatrix, 0.0_dp, t0matrix)
1637 CALL cp_fm_to_fm(xtransformed(ispin), cvec)
1638 CALL cp_fm_row_scale(cvec, tv)
1639 CALL parallel_gemm('T', 'N', nsgf, norb, nsgf, 1.0_dp, work%S_eigenvectors, &
1640 cvec, 0.0_dp, uxmatrix)
1641 CALL parallel_gemm('T', 'N', nsgf, norb, nsgf, 1.0_dp, work%S_eigenvectors, &
1642 gs_mos(ispin)%mos_occ, 0.0_dp, ucmatrix)
1643 CALL parallel_gemm('N', 'T', nsgf, nsgf, norb, 1.0_dp, ucmatrix, uxmatrix, 1.0_dp, t0matrix)
1644 CALL cp_fm_schur_product(work%slambda, t0matrix, t1matrix)
1645 !
1646 CALL parallel_gemm('N', 'N', nsgf, nsgf, nsgf, spinfac, work%S_eigenvectors, t1matrix, &
1647 0.0_dp, t0matrix)
1648 CALL cp_dbcsr_plus_fm_fm_t(matrix_plo(ispin)%matrix, matrix_v=t0matrix, &
1649 matrix_g=work%S_eigenvectors, ncol=nsgf, alpha=2.0_dp, symmetry_mode=1)
1650 CALL fm_pool_give_back_fm(work%fm_pool_ao_mo_occ(ispin)%pool, ucmatrix)
1651 DEALLOCATE (ucmatrix)
1652 CALL fm_pool_give_back_fm(work%fm_pool_ao_mo_occ(ispin)%pool, uxmatrix)
1653 DEALLOCATE (uxmatrix)
1654 CALL cp_fm_release(t0matrix)
1655 CALL cp_fm_release(t1matrix)
1656 !
1657 ! CV(mu,i) = TV(mu)*XT(mu,i)
1658 CALL cp_fm_to_fm(xtransformed(ispin), cvec)
1659 CALL cp_fm_row_scale(cvec, tv)
1660 CALL cp_dbcsr_sm_fm_multiply(work%shalf, cvec, cpmos(ispin), norb, 2.0_dp*spinfac, 1.0_dp)
1661 ! CV(mu,i) = TV(mu)*CT(mu,i)
1662 ct => work%ctransformed(ispin)
1663 CALL cp_fm_to_fm(ct, cvec)
1664 CALL cp_fm_row_scale(cvec, tv)
1665 ! Shalf(nu,mu)*CV(mu,i)
1666 CALL cp_fm_get_info(cvec, matrix_struct=fmstruct, nrow_global=nao)
1667 CALL cp_fm_create(vcvec, fmstruct)
1668 CALL cp_dbcsr_sm_fm_multiply(work%shalf, cvec, vcvec, norb, 1.0_dp, 0.0_dp)
1669 CALL cp_fm_struct_create(fmstruct_mat, context=fmstruct%context, nrow_global=norb, &
1670 ncol_global=norb, para_env=fmstruct%para_env)
1671 CALL cp_fm_create(cvcmat, fmstruct_mat)
1672 CALL cp_fm_struct_release(fmstruct_mat)
1673 CALL parallel_gemm("T", "N", norb, norb, nao, 1.0_dp, gs_mos(ispin)%mos_occ, vcvec, 0.0_dp, cvcmat)
1674 CALL parallel_gemm("N", "N", nao, norb, norb, 1.0_dp, x(ispin), cvcmat, 0.0_dp, vcvec)
1675 CALL cp_dbcsr_sm_fm_multiply(matrix_s(1)%matrix, vcvec, cpmos(ispin), &
1676 nactive(ispin), alpha=-2.0_dp*spinfac, beta=1.0_dp)
1677 ! wx1
1678 alpha = 2.0_dp
1679 CALL cp_dbcsr_plus_fm_fm_t(matrix_wx1(ispin)%matrix, matrix_v=gs_mos(ispin)%mos_occ, &
1680 matrix_g=vcvec, ncol=norb, alpha=2.0_dp*alpha, symmetry_mode=1)
1681 CALL cp_fm_release(vcvec)
1682 CALL cp_fm_release(cvcmat)
1683 END IF
1684 !
1685 ! *** Exchange contribution
1686 !
1687 IF (stda_env%do_exchange) THEN
1688 !
1689 IF (debug_forces) fodeb(1:3) = force(1)%rho_elec(1:3, 1)
1690 !
1691 norb = nactive(ispin)
1692 !
1693 tempmat => work%shalf
1694 CALL dbcsr_create(pdens, template=tempmat, matrix_type=dbcsr_type_no_symmetry)
1695 ! P(nu,mu) = SUM_j XT(nu,j)*CT(mu,j)
1696 ct => work%ctransformed(ispin)
1697 CALL dbcsr_set(pdens, 0.0_dp)
1698 CALL cp_dbcsr_plus_fm_fm_t(pdens, xtransformed(ispin), ct, nactive(ispin), &
1699 1.0_dp, keep_sparsity=.false.)
1700 CALL dbcsr_filter(pdens, stda_env%eps_td_filter)
1701 ! Apply PP*gab -> PP; gab = gamma_coulomb
1702 ! P(nu,mu) = P(nu,mu)*g(a of nu,b of mu)
1703 bp = stda_env%beta_param
1704 hfx = stda_env%hfx_fraction
1705 CALL dbcsr_iterator_start(iter, pdens)
1706 DO WHILE (dbcsr_iterator_blocks_left(iter))
1707 CALL dbcsr_iterator_next_block(iter, iatom, jatom, pblock)
1708 rij = particle_set(iatom)%r - particle_set(jatom)%r
1709 rij = pbc(rij, cell)
1710 dr = sqrt(sum(rij(:)**2))
1711 ikind = kind_of(iatom)
1712 jkind = kind_of(jatom)
1713 eta = (stda_env%kind_param_set(ikind)%kind_param%hardness_param + &
1714 stda_env%kind_param_set(jkind)%kind_param%hardness_param)/2.0_dp
1715 rbeta = dr**bp
1716 IF (hfx > 0.0_dp) THEN
1717 gabr = (1._dp/(rbeta + (hfx*eta)**(-bp)))**(1._dp/bp)
1718 ELSE
1719 IF (dr < 1.0e-6_dp) THEN
1720 gabr = 0.0_dp
1721 ELSE
1722 gabr = 1._dp/dr
1723 END IF
1724 END IF
1725 ! gabr = (1._dp/(rbeta + (hfx*eta)**(-bp)))**(1._dp/bp)
1726 ! forces
1727 IF (dr > 1.0e-6_dp) THEN
1728 IF (hfx > 0.0_dp) THEN
1729 dgabr = -(1._dp/bp)*(1._dp/(rbeta + (hfx*eta)**(-bp)))**(1._dp/bp + 1._dp)
1730 dgabr = bp*rbeta/dr**2*dgabr
1731 dgabr = sum(pblock**2)*dgabr
1732 ELSE
1733 dgabr = -1.0_dp/dr**3
1734 dgabr = sum(pblock**2)*dgabr
1735 END IF
1736 atom_i = atom_of_kind(iatom)
1737 atom_j = atom_of_kind(jatom)
1738 DO i = 1, 3
1739 fij(i) = dgabr*rij(i)
1740 END DO
1741 force(ikind)%rho_elec(1, atom_i) = force(ikind)%rho_elec(1, atom_i) - fij(1)
1742 force(ikind)%rho_elec(2, atom_i) = force(ikind)%rho_elec(2, atom_i) - fij(2)
1743 force(ikind)%rho_elec(3, atom_i) = force(ikind)%rho_elec(3, atom_i) - fij(3)
1744 force(jkind)%rho_elec(1, atom_j) = force(jkind)%rho_elec(1, atom_j) + fij(1)
1745 force(jkind)%rho_elec(2, atom_j) = force(jkind)%rho_elec(2, atom_j) + fij(2)
1746 force(jkind)%rho_elec(3, atom_j) = force(jkind)%rho_elec(3, atom_j) + fij(3)
1747 END IF
1748 !
1749 pblock = gabr*pblock
1750 END DO
1751 CALL dbcsr_iterator_stop(iter)
1752 !
1753 ! Transpose pdens matrix
1754 CALL dbcsr_create(ptrans, template=pdens)
1755 CALL dbcsr_transposed(ptrans, pdens)
1756 !
1757 ! forces from Lowdin charge derivative
1758 CALL cp_fm_get_info(work%S_C0_C0T(ispin), matrix_struct=fmstruct)
1759 CALL cp_fm_create(t0matrix, matrix_struct=fmstruct, name="T0 SCRATCH")
1760 CALL cp_fm_create(t1matrix, matrix_struct=fmstruct, name="T1 SCRATCH")
1761 ALLOCATE (ucmatrix)
1762 CALL fm_pool_create_fm(work%fm_pool_ao_mo_occ(ispin)%pool, ucmatrix)
1763 ALLOCATE (uxmatrix)
1764 CALL fm_pool_create_fm(work%fm_pool_ao_mo_occ(ispin)%pool, uxmatrix)
1765 ct => work%ctransformed(ispin)
1766 CALL cp_dbcsr_sm_fm_multiply(pdens, ct, cvec, norb, 1.0_dp, 0.0_dp)
1767 CALL parallel_gemm('T', 'N', nsgf, norb, nsgf, 1.0_dp, work%S_eigenvectors, &
1768 cvec, 0.0_dp, ucmatrix)
1769 CALL parallel_gemm('T', 'N', nsgf, norb, nsgf, 1.0_dp, work%S_eigenvectors, &
1770 x(ispin), 0.0_dp, uxmatrix)
1771 CALL parallel_gemm('N', 'T', nsgf, nsgf, norb, 1.0_dp, uxmatrix, ucmatrix, 0.0_dp, t0matrix)
1772 CALL cp_dbcsr_sm_fm_multiply(ptrans, xtransformed(ispin), cvec, norb, 1.0_dp, 0.0_dp)
1773 CALL parallel_gemm('T', 'N', nsgf, norb, nsgf, 1.0_dp, work%S_eigenvectors, &
1774 cvec, 0.0_dp, uxmatrix)
1775 CALL parallel_gemm('T', 'N', nsgf, norb, nsgf, 1.0_dp, work%S_eigenvectors, &
1776 gs_mos(ispin)%mos_occ, 0.0_dp, ucmatrix)
1777 CALL parallel_gemm('N', 'T', nsgf, nsgf, norb, 1.0_dp, ucmatrix, uxmatrix, 1.0_dp, t0matrix)
1778 CALL cp_fm_schur_product(work%slambda, t0matrix, t1matrix)
1779 CALL parallel_gemm('N', 'N', nsgf, nsgf, nsgf, -1.0_dp, work%S_eigenvectors, t1matrix, &
1780 0.0_dp, t0matrix)
1781 CALL cp_dbcsr_plus_fm_fm_t(matrix_plo(ispin)%matrix, matrix_v=t0matrix, &
1782 matrix_g=work%S_eigenvectors, ncol=nsgf, alpha=2.0_dp, symmetry_mode=1)
1783 CALL fm_pool_give_back_fm(work%fm_pool_ao_mo_occ(ispin)%pool, ucmatrix)
1784 DEALLOCATE (ucmatrix)
1785 CALL fm_pool_give_back_fm(work%fm_pool_ao_mo_occ(ispin)%pool, uxmatrix)
1786 DEALLOCATE (uxmatrix)
1787 CALL cp_fm_release(t0matrix)
1788 CALL cp_fm_release(t1matrix)
1789
1790 ! RHS contribution to response matrix
1791 ! CV(nu,i) = P(nu,mu)*XT(mu,i)
1792 CALL cp_dbcsr_sm_fm_multiply(ptrans, xtransformed(ispin), cvec, norb, 1.0_dp, 0.0_dp)
1793 CALL cp_dbcsr_sm_fm_multiply(work%shalf, cvec, cpmos(ispin), norb, &
1794 alpha=-xfac, beta=1.0_dp)
1795 !
1796 CALL cp_fm_get_info(cvec, matrix_struct=fmstruct, nrow_global=nao)
1797 CALL cp_fm_create(vcvec, fmstruct)
1798 ! CV(nu,i) = P(nu,mu)*CT(mu,i)
1799 CALL cp_dbcsr_sm_fm_multiply(ptrans, ct, cvec, norb, 1.0_dp, 0.0_dp)
1800 CALL cp_dbcsr_sm_fm_multiply(work%shalf, cvec, vcvec, norb, 1.0_dp, 0.0_dp)
1801 CALL cp_fm_struct_create(fmstruct_mat, context=fmstruct%context, nrow_global=norb, &
1802 ncol_global=norb, para_env=fmstruct%para_env)
1803 CALL cp_fm_create(cvcmat, fmstruct_mat)
1804 CALL cp_fm_struct_release(fmstruct_mat)
1805 CALL parallel_gemm("T", "N", norb, norb, nao, 1.0_dp, gs_mos(ispin)%mos_occ, vcvec, 0.0_dp, cvcmat)
1806 CALL parallel_gemm("N", "N", nao, norb, norb, 1.0_dp, x(ispin), cvcmat, 0.0_dp, vcvec)
1807 CALL cp_dbcsr_sm_fm_multiply(matrix_s(1)%matrix, vcvec, cpmos(ispin), &
1808 norb, alpha=xfac, beta=1.0_dp)
1809 ! wx1
1810 IF (nspins == 2) THEN
1811 alpha = -2.0_dp
1812 ELSE
1813 alpha = -1.0_dp
1814 END IF
1815 CALL cp_dbcsr_plus_fm_fm_t(matrix_wx1(ispin)%matrix, matrix_v=gs_mos(ispin)%mos_occ, &
1816 matrix_g=vcvec, &
1817 ncol=norb, alpha=2.0_dp*alpha, symmetry_mode=1)
1818 CALL cp_fm_release(vcvec)
1819 CALL cp_fm_release(cvcmat)
1820 !
1821 CALL dbcsr_release(pdens)
1822 CALL dbcsr_release(ptrans)
1823 !
1824 IF (debug_forces) THEN
1825 fodeb(1:3) = force(1)%rho_elec(1:3, 1) - fodeb(1:3)
1826 CALL para_env%sum(fodeb)
1827 IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Exch[X] ", fodeb
1828 END IF
1829 END IF
1830 !
1831 CALL cp_fm_release(cvec)
1832 CALL cp_fm_release(xvec)
1833 DEALLOCATE (tv)
1834 END DO
1835
1836 CALL cp_fm_release(xtransformed)
1837 DEALLOCATE (tcharge, gtcharge)
1838 DEALLOCATE (first_sgf, last_sgf)
1839
1840 ! Lowdin forces
1841 IF (nspins == 2) THEN
1842 CALL dbcsr_add(matrix_plo(1)%matrix, matrix_plo(2)%matrix, &
1843 alpha_scalar=1.0_dp, beta_scalar=1.0_dp)
1844 END IF
1845 CALL dbcsr_scale(matrix_plo(1)%matrix, -1.0_dp)
1846 NULLIFY (scrm)
1847 IF (debug_forces) fodeb(1:3) = force(1)%overlap(1:3, 1)
1848 CALL build_overlap_matrix(ks_env, matrix_s=scrm, &
1849 matrix_name="OVERLAP MATRIX", &
1850 basis_type_a="ORB", basis_type_b="ORB", &
1851 sab_nl=sab_orb, calculate_forces=.true., &
1852 matrix_p=matrix_plo(1)%matrix)
1853 CALL dbcsr_deallocate_matrix_set(scrm)
1854 CALL dbcsr_deallocate_matrix_set(matrix_plo)
1855 IF (debug_forces) THEN
1856 fodeb(1:3) = force(1)%overlap(1:3, 1) - fodeb(1:3)
1857 CALL para_env%sum(fodeb)
1858 IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Lowdin ", fodeb
1859 END IF
1860
1861 IF (ASSOCIATED(ex_env%matrix_wx1)) CALL dbcsr_deallocate_matrix_set(ex_env%matrix_wx1)
1862 ex_env%matrix_wx1 => matrix_wx1
1863
1864 CALL timestop(handle)
1865
1866 END SUBROUTINE stda_force
1867
1868! **************************************************************************************************
1869
1870END MODULE qs_tddfpt2_fhxc_forces
cell_types::pbc
Definition cell_types.F:92
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:87
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:82
parallel_gemm_api::parallel_gemm
Definition parallel_gemm_api.F:38
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
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:1942
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:712
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:1009
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:1245
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp)
creates a new full matrix with the given structure
Definition cp_fm_types.F:164
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:149
input_constants::tddfpt_sf_col
integer, parameter, public tddfpt_sf_col
Definition input_constants.F:586
input_constants::xc_kernel_method_best
integer, parameter, public xc_kernel_method_best
Definition input_constants.F:709
input_constants::xc_kernel_method_analytic
integer, parameter, public xc_kernel_method_analytic
Definition input_constants.F:709
input_constants::do_admm_aux_exch_func_none
integer, parameter, public do_admm_aux_exch_func_none
Definition input_constants.F:873
input_constants::tddfpt_kernel_full
integer, parameter, public tddfpt_kernel_full
Definition input_constants.F:583
input_constants::xc_kernel_method_numeric
integer, parameter, public xc_kernel_method_numeric
Definition input_constants.F:709
input_constants::do_numeric
integer, parameter, public do_numeric
Definition input_constants.F:149
input_constants::no_sf_tddfpt
integer, parameter, public no_sf_tddfpt
Definition input_constants.F:586
input_constants::xc_none
integer, parameter, public xc_none
Definition input_constants.F:553
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:98
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, 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, 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:526
qs_environment_types::set_qs_env
subroutine, public set_qs_env(qs_env, super_cell, mos, qmmm, qmmm_periodic, 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:1098
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:620
qs_fxc::qs_fgxc_gdiff
subroutine, public qs_fgxc_gdiff(ks_env, rho0_struct, rho1_struct, xc_section, accuracy, epsrho, is_triplet, fxc_rho, fxc_tau, gxc_rho, gxc_tau, spinflip)
...
Definition qs_fxc.F:455
qs_fxc::qs_fgxc_release
subroutine, public qs_fgxc_release(ks_env, fxc_rho, fxc_tau, gxc_rho, gxc_tau)
...
Definition qs_fxc.F:749
qs_fxc::qs_fgxc_analytic
subroutine, public qs_fgxc_analytic(rho0_struct, rho1_struct, xc_section, 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:302
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:1374
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:166
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:1025
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:1425
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:55
cp_control_types::dft_control_type
Definition cp_control_types.F:602
cp_control_types::stda_control_type
Definition cp_control_types.F:463
cp_control_types::tddfpt2_control_type
Definition cp_control_types.F:487
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:113
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:510
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:763
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:102
qs_tddfpt2_types::tddfpt_ground_state_mos
Ground state molecular orbitals.
Definition qs_tddfpt2_types.F:86
qs_tddfpt2_types::tddfpt_work_matrices
Set of temporary ("work") matrices.
Definition qs_tddfpt2_types.F:110
task_list_types::task_list_type
Definition task_list_types.F:58
virial_types::virial_type
Definition virial_types.F:26