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