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qs_tddfpt2_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_forces
9 USE admm_types, ONLY: admm_type,&
10 get_admm_env
11 USE atomic_kind_types, ONLY: atomic_kind_type,&
12 get_atomic_kind,&
13 get_atomic_kind_set
14 USE bibliography, ONLY: sertcan2024,&
15 cite_reference
16 USE cp_control_types, ONLY: dft_control_type,&
17 tddfpt2_control_type
18 USE cp_dbcsr_api, ONLY: &
19 dbcsr_add, dbcsr_complete_redistribute, dbcsr_copy, dbcsr_create, dbcsr_p_type, &
20 dbcsr_release, dbcsr_scale, dbcsr_set, dbcsr_type, dbcsr_type_antisymmetric
21 USE cp_dbcsr_contrib, ONLY: dbcsr_dot
22 USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
23 USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
24 copy_fm_to_dbcsr,&
25 cp_dbcsr_plus_fm_fm_t,&
26 cp_dbcsr_sm_fm_multiply,&
27 dbcsr_allocate_matrix_set,&
28 dbcsr_deallocate_matrix_set
29 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
30 cp_fm_struct_release,&
31 cp_fm_struct_type
32 USE cp_fm_types, ONLY: cp_fm_copy_general,&
33 cp_fm_create,&
34 cp_fm_get_info,&
35 cp_fm_release,&
36 cp_fm_set_all,&
37 cp_fm_type
38 USE cp_log_handling, ONLY: cp_get_default_logger,&
39 cp_logger_get_default_unit_nr,&
40 cp_logger_type
41 USE exstates_types, ONLY: excited_energy_type,&
42 exstate_potential_release
43 USE hartree_local_methods, ONLY: vh_1c_gg_integrals,&
44 init_coulomb_local
45 USE hartree_local_types, ONLY: hartree_local_create,&
46 hartree_local_release,&
47 hartree_local_type
48 USE hfx_energy_potential, ONLY: integrate_four_center
49 USE hfx_ri, ONLY: hfx_ri_update_ks
50 USE hfx_types, ONLY: hfx_type
51 USE input_constants, ONLY: do_admm_aux_exch_func_none,&
52 no_sf_tddfpt,&
53 oe_shift,&
54 tddfpt_kernel_full,&
55 tddfpt_kernel_none,&
56 tddfpt_kernel_stda
57 USE input_section_types, ONLY: section_get_lval,&
58 section_vals_get,&
59 section_vals_get_subs_vals,&
60 section_vals_type,&
61 section_vals_val_get
62 USE kinds, ONLY: default_string_length,&
63 dp
64 USE message_passing, ONLY: mp_para_env_type
65 USE mulliken, ONLY: ao_charges
66 USE parallel_gemm_api, ONLY: parallel_gemm
67 USE particle_types, ONLY: particle_type
68 USE pw_env_types, ONLY: pw_env_get,&
69 pw_env_type
70 USE pw_methods, ONLY: pw_axpy,&
71 pw_scale,&
72 pw_transfer,&
73 pw_zero
74 USE pw_poisson_methods, ONLY: pw_poisson_solve
75 USE pw_poisson_types, ONLY: pw_poisson_type
76 USE pw_pool_types, ONLY: pw_pool_type
77 USE pw_types, ONLY: pw_c1d_gs_type,&
78 pw_r3d_rs_type
79 USE qs_collocate_density, ONLY: calculate_rho_elec
80 USE qs_density_matrices, ONLY: calculate_wx_matrix,&
81 calculate_xwx_matrix
82 USE qs_environment_types, ONLY: get_qs_env,&
83 qs_environment_type,&
84 set_qs_env
85 USE qs_force_types, ONLY: allocate_qs_force,&
86 deallocate_qs_force,&
87 qs_force_type,&
88 sum_qs_force,&
89 total_qs_force,&
90 zero_qs_force
91 USE qs_fxc, ONLY: qs_fxc_analytic,&
92 qs_fxc_fdiff
93 USE qs_gapw_densities, ONLY: prepare_gapw_den
94 USE qs_integrate_potential, ONLY: integrate_v_rspace
95 USE qs_kernel_types, ONLY: kernel_env_type
96 USE qs_kind_types, ONLY: get_qs_kind,&
97 get_qs_kind_set,&
98 qs_kind_type
99 USE qs_ks_atom, ONLY: update_ks_atom
100 USE qs_ks_reference, ONLY: ks_ref_potential,&
101 ks_ref_potential_atom
102 USE qs_ks_types, ONLY: qs_ks_env_type
103 USE qs_local_rho_types, ONLY: local_rho_set_create,&
104 local_rho_set_release,&
105 local_rho_type
106 USE qs_mo_types, ONLY: get_mo_set,&
107 mo_set_type
108 USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
109 USE qs_oce_types, ONLY: oce_matrix_type
110 USE qs_overlap, ONLY: build_overlap_matrix
111 USE qs_rho0_ggrid, ONLY: integrate_vhg0_rspace,&
112 rho0_s_grid_create
113 USE qs_rho0_methods, ONLY: init_rho0
114 USE qs_rho0_types, ONLY: get_rho0_mpole
115 USE qs_rho_atom_methods, ONLY: allocate_rho_atom_internals,&
116 calculate_rho_atom_coeff
117 USE qs_rho_atom_types, ONLY: rho_atom_type
118 USE qs_rho_types, ONLY: qs_rho_create,&
119 qs_rho_get,&
120 qs_rho_set,&
121 qs_rho_type
122 USE qs_tddfpt2_fhxc_forces, ONLY: fhxc_force,&
123 stda_force
124 USE qs_tddfpt2_subgroups, ONLY: tddfpt_subgroup_env_type
125 USE qs_tddfpt2_types, ONLY: tddfpt_ground_state_mos,&
126 tddfpt_work_matrices
127 USE qs_vxc_atom, ONLY: calculate_xc_2nd_deriv_atom
128 USE task_list_types, ONLY: task_list_type
129 USE xtb_ehess, ONLY: xtb_coulomb_hessian
130 USE xtb_types, ONLY: get_xtb_atom_param,&
131 xtb_atom_type
132#include "./base/base_uses.f90"
133
134 IMPLICIT NONE
135
136 PRIVATE
137
138 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_tddfpt2_forces'
139
140 PUBLIC :: tddfpt_forces_main
141
142! **************************************************************************************************
143
144CONTAINS
145
146! **************************************************************************************************
147!> \brief Perform TDDFPT gradient calculation. This routine calculates the response vector R of Eq. 49
148!> in J. Chem. Theory Comput. 2022, 18, 4186−4202 (https://doi.org/10.1021/acs.jctc.2c00144)
149!> in ex_env%cpmos and a few contributions to the gradient.
150!> \param qs_env Quickstep environment
151!> \param gs_mos ...
152!> \param ex_env Holds: Response vector ex_env%cpmos = R
153!> Difference density ex_env%matrix_pe = T
154!> Matrix ex_env%matrix_hz = H_munu[T]
155!> \param kernel_env ...
156!> \param sub_env ...
157!> \param work_matrices ...
158!> \par History
159!> * 10.2022 created JHU
160! **************************************************************************************************
161 SUBROUTINE tddfpt_forces_main(qs_env, gs_mos, ex_env, kernel_env, sub_env, work_matrices)
162 TYPE(qs_environment_type), POINTER :: qs_env
163 TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
164 POINTER :: gs_mos
165 TYPE(excited_energy_type), POINTER :: ex_env
166 TYPE(kernel_env_type) :: kernel_env
167 TYPE(tddfpt_subgroup_env_type) :: sub_env
168 TYPE(tddfpt_work_matrices) :: work_matrices
169
170 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_forces_main'
171
172 INTEGER :: handle, ispin, nspins, spin
173 LOGICAL :: do_sf
174 TYPE(admm_type), POINTER :: admm_env
175 TYPE(cp_fm_struct_type), POINTER :: matrix_struct
176 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_pe_asymm, matrix_pe_symm, &
177 matrix_s, matrix_s_aux_fit
178 TYPE(dft_control_type), POINTER :: dft_control
179 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
180
181 CALL timeset(routinen, handle)
182
183 CALL get_qs_env(qs_env, dft_control=dft_control)
184
185 IF (dft_control%qs_control%gapw .OR. dft_control%qs_control%gapw_xc) CALL cite_reference(sertcan2024)
186
187 nspins = dft_control%nspins
188 tddfpt_control => dft_control%tddfpt2_control
189 IF (tddfpt_control%spinflip .EQ. no_sf_tddfpt) THEN
190 do_sf = .false.
191 ELSE
192 do_sf = .true.
193 END IF
194 ! rhs of linres equation
195 IF (ASSOCIATED(ex_env%cpmos)) THEN
196 DO ispin = 1, SIZE(ex_env%cpmos)
197 CALL cp_fm_release(ex_env%cpmos(ispin))
198 END DO
199 DEALLOCATE (ex_env%cpmos)
200 END IF
201 ALLOCATE (ex_env%cpmos(nspins))
202 ! Create and initialize rectangular matrices of nao*occ dimension for alpha and beta R vectors
203 ! for the Z-vector equation system: AZ=-R
204 DO ispin = 1, nspins
205 CALL cp_fm_get_info(gs_mos(ispin)%mos_occ, matrix_struct=matrix_struct)
206 CALL cp_fm_create(ex_env%cpmos(ispin), matrix_struct)
207 CALL cp_fm_set_all(ex_env%cpmos(ispin), 0.0_dp)
208 END DO
209 CALL get_qs_env(qs_env=qs_env, matrix_s=matrix_s)
210 NULLIFY (matrix_pe_asymm, matrix_pe_symm)
211
212 ! Build difference density matrix_pe = X*X^T - (C*X^T*S*X*C^T + (C*X^T*S*X*C^T)^T)/2
213 !
214 CALL dbcsr_allocate_matrix_set(ex_env%matrix_pe, nspins)
215 CALL dbcsr_allocate_matrix_set(matrix_pe_symm, nspins)
216 CALL dbcsr_allocate_matrix_set(matrix_pe_asymm, nspins)
217 DO ispin = 1, nspins
218
219 ! Initialize matrix_pe as a sparse matrix with zeros
220 ALLOCATE (ex_env%matrix_pe(ispin)%matrix)
221 CALL dbcsr_create(ex_env%matrix_pe(ispin)%matrix, template=matrix_s(1)%matrix)
222 CALL dbcsr_copy(ex_env%matrix_pe(ispin)%matrix, matrix_s(1)%matrix)
223 CALL dbcsr_set(ex_env%matrix_pe(ispin)%matrix, 0.0_dp)
224
225 ALLOCATE (matrix_pe_symm(ispin)%matrix)
226 CALL dbcsr_create(matrix_pe_symm(ispin)%matrix, template=matrix_s(1)%matrix)
227 CALL dbcsr_copy(matrix_pe_symm(ispin)%matrix, ex_env%matrix_pe(ispin)%matrix)
228
229 ALLOCATE (matrix_pe_asymm(ispin)%matrix)
230 CALL dbcsr_create(matrix_pe_asymm(ispin)%matrix, template=matrix_s(1)%matrix, &
231 matrix_type=dbcsr_type_antisymmetric)
232 CALL dbcsr_complete_redistribute(ex_env%matrix_pe(ispin)%matrix, matrix_pe_asymm(ispin)%matrix)
233
234 IF (do_sf) THEN
235 spin = 1
236 ELSE
237 spin = ispin
238 END IF
239 ! Add difference density to matrix_pe
240 CALL tddfpt_resvec1(ex_env%evect(spin), gs_mos(spin)%mos_occ, &
241 matrix_s(1)%matrix, ex_env%matrix_pe(ispin)%matrix, ispin, do_sf)
242 END DO
243 !
244 ! Project the difference density into auxiliary basis for ADMM
245 IF (dft_control%do_admm) THEN
246 CALL get_qs_env(qs_env, admm_env=admm_env)
247 CALL get_admm_env(admm_env, matrix_s_aux_fit=matrix_s_aux_fit)
248 CALL dbcsr_allocate_matrix_set(ex_env%matrix_pe_admm, nspins)
249 DO ispin = 1, nspins
250 ALLOCATE (ex_env%matrix_pe_admm(ispin)%matrix)
251 CALL dbcsr_create(ex_env%matrix_pe_admm(ispin)%matrix, template=matrix_s_aux_fit(1)%matrix)
252 CALL dbcsr_copy(ex_env%matrix_pe_admm(ispin)%matrix, matrix_s_aux_fit(1)%matrix)
253 CALL dbcsr_set(ex_env%matrix_pe_admm(ispin)%matrix, 0.0_dp)
254 CALL tddfpt_resvec1_admm(ex_env%matrix_pe(ispin)%matrix, &
255 admm_env, ex_env%matrix_pe_admm(ispin)%matrix)
256 END DO
257 END IF
258 !
259
260 CALL dbcsr_allocate_matrix_set(ex_env%matrix_hz, nspins)
261 DO ispin = 1, nspins
262 ALLOCATE (ex_env%matrix_hz(ispin)%matrix)
263 CALL dbcsr_create(ex_env%matrix_hz(ispin)%matrix, template=matrix_s(1)%matrix)
264 CALL dbcsr_copy(ex_env%matrix_hz(ispin)%matrix, matrix_s(1)%matrix)
265 CALL dbcsr_set(ex_env%matrix_hz(ispin)%matrix, 0.0_dp)
266 END DO
267 ! Calculate first term of R vector: H_{\mu i\sigma}[T]
268 IF (dft_control%qs_control%xtb) THEN
269 CALL tddfpt_resvec2_xtb(qs_env, ex_env%matrix_pe, gs_mos, ex_env%matrix_hz, ex_env%cpmos)
270 ELSE
271 CALL tddfpt_resvec2(qs_env, ex_env%matrix_pe, ex_env%matrix_pe_admm, &
272 gs_mos, ex_env%matrix_hz, ex_env%cpmos)
273 END IF
274 !
275 CALL dbcsr_allocate_matrix_set(ex_env%matrix_px1, SIZE(ex_env%evect, 1))
276 CALL dbcsr_allocate_matrix_set(ex_env%matrix_px1_asymm, SIZE(ex_env%evect, 1))
277 DO ispin = 1, SIZE(ex_env%evect, 1)
278 ALLOCATE (ex_env%matrix_px1(ispin)%matrix)
279 CALL dbcsr_create(ex_env%matrix_px1(ispin)%matrix, template=matrix_s(1)%matrix)
280 CALL dbcsr_copy(ex_env%matrix_px1(ispin)%matrix, matrix_s(1)%matrix)
281 CALL dbcsr_set(ex_env%matrix_px1(ispin)%matrix, 0.0_dp)
282
283 ALLOCATE (ex_env%matrix_px1_asymm(ispin)%matrix)
284 CALL dbcsr_create(ex_env%matrix_px1_asymm(ispin)%matrix, template=matrix_s(1)%matrix, &
285 matrix_type=dbcsr_type_antisymmetric)
286 CALL dbcsr_complete_redistribute(ex_env%matrix_px1(ispin)%matrix, ex_env%matrix_px1_asymm(ispin)%matrix)
287 END DO
288 ! Kernel ADMM
289 IF (tddfpt_control%do_admm) THEN
290 CALL get_qs_env(qs_env, admm_env=admm_env)
291 CALL get_admm_env(admm_env, matrix_s_aux_fit=matrix_s_aux_fit)
292 CALL dbcsr_allocate_matrix_set(ex_env%matrix_px1_admm, SIZE(ex_env%evect, 1))
293 CALL dbcsr_allocate_matrix_set(ex_env%matrix_px1_admm_asymm, SIZE(ex_env%evect, 1))
294 DO ispin = 1, SIZE(ex_env%evect, 1)
295 ALLOCATE (ex_env%matrix_px1_admm(ispin)%matrix)
296 CALL dbcsr_create(ex_env%matrix_px1_admm(ispin)%matrix, template=matrix_s_aux_fit(1)%matrix)
297 CALL dbcsr_copy(ex_env%matrix_px1_admm(ispin)%matrix, matrix_s_aux_fit(1)%matrix)
298 CALL dbcsr_set(ex_env%matrix_px1_admm(ispin)%matrix, 0.0_dp)
299
300 ALLOCATE (ex_env%matrix_px1_admm_asymm(ispin)%matrix)
301 CALL dbcsr_create(ex_env%matrix_px1_admm_asymm(ispin)%matrix, template=matrix_s_aux_fit(1)%matrix, &
302 matrix_type=dbcsr_type_antisymmetric)
303 CALL dbcsr_complete_redistribute(ex_env%matrix_px1_admm(ispin)%matrix, &
304 ex_env%matrix_px1_admm_asymm(ispin)%matrix)
305 END DO
306 END IF
307 ! TDA forces. Calculates and adds all missing terms for the response vector, Eq. 49.
308 CALL tddfpt_forces(qs_env, ex_env, gs_mos, kernel_env, sub_env, work_matrices)
309 ! Rotate res vector cpmos into original frame of occupied orbitals. Why do we need this?
310 CALL tddfpt_resvec3(qs_env, ex_env%cpmos, work_matrices)
311
312 CALL dbcsr_deallocate_matrix_set(matrix_pe_symm)
313 CALL dbcsr_deallocate_matrix_set(matrix_pe_asymm)
314
315 CALL timestop(handle)
316
317 END SUBROUTINE tddfpt_forces_main
318
319! **************************************************************************************************
320!> \brief Calculate direct tddft forces
321!> \param qs_env ...
322!> \param ex_env ...
323!> \param gs_mos ...
324!> \param kernel_env ...
325!> \param sub_env ...
326!> \param work_matrices ...
327!> \par History
328!> * 01.2020 screated [JGH]
329! **************************************************************************************************
330 SUBROUTINE tddfpt_forces(qs_env, ex_env, gs_mos, kernel_env, sub_env, work_matrices)
331
332 TYPE(qs_environment_type), POINTER :: qs_env
333 TYPE(excited_energy_type), POINTER :: ex_env
334 TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
335 POINTER :: gs_mos
336 TYPE(kernel_env_type), INTENT(IN) :: kernel_env
337 TYPE(tddfpt_subgroup_env_type) :: sub_env
338 TYPE(tddfpt_work_matrices) :: work_matrices
339
340 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_forces'
341
342 INTEGER :: handle
343 INTEGER, ALLOCATABLE, DIMENSION(:) :: natom_of_kind
344 LOGICAL :: debug_forces
345 REAL(kind=dp) :: ehartree, exc
346 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
347 TYPE(dft_control_type), POINTER :: dft_control
348 TYPE(qs_force_type), DIMENSION(:), POINTER :: ks_force, td_force
349
350 CALL timeset(routinen, handle)
351
352 ! for extended debug output
353 debug_forces = ex_env%debug_forces
354 ! prepare force array
355 CALL get_qs_env(qs_env, dft_control=dft_control, force=ks_force, &
356 atomic_kind_set=atomic_kind_set)
357 CALL get_atomic_kind_set(atomic_kind_set=atomic_kind_set, natom_of_kind=natom_of_kind)
358 NULLIFY (td_force)
359 CALL allocate_qs_force(td_force, natom_of_kind)
360 DEALLOCATE (natom_of_kind)
361 CALL zero_qs_force(td_force)
362 CALL set_qs_env(qs_env, force=td_force)
363 !
364 IF (dft_control%qs_control%xtb) THEN
365 CALL tddfpt_force_direct(qs_env, ex_env, gs_mos, kernel_env, sub_env, &
366 work_matrices, debug_forces)
367 ELSE
368 !
369 CALL exstate_potential_release(ex_env)
370 ! Build the values of hartree, fock and exchange-correlation potential on the grid
371 CALL ks_ref_potential(qs_env, ex_env%vh_rspace, ex_env%vxc_rspace, &
372 ex_env%vtau_rspace, ex_env%vadmm_rspace, ehartree, exc)
373 CALL ks_ref_potential_atom(qs_env, ex_env%local_rho_set, ex_env%local_rho_set_admm, &
374 ex_env%vh_rspace)
375 CALL tddfpt_force_direct(qs_env, ex_env, gs_mos, kernel_env, sub_env, &
376 work_matrices, debug_forces)
377 END IF
378 !
379 ! add TD and KS forces
380 CALL get_qs_env(qs_env, force=td_force)
381 CALL sum_qs_force(ks_force, td_force)
382 CALL set_qs_env(qs_env, force=ks_force)
383 CALL deallocate_qs_force(td_force)
384 !
385 CALL timestop(handle)
386
387 END SUBROUTINE tddfpt_forces
388
389! **************************************************************************************************
390!> \brief Calculate direct tddft forces.
391!> J. Chem. Theory Comput. 2022, 18, 7, 4186–4202 (https://doi.org/10.1021/acs.jctc.2c00144)
392!> \param qs_env ...
393!> \param ex_env Holds on exit
394!> cpmos = R, Response vector, Eq. 49.
395!> matrix_pe = T, Difference density, Eq. 44.
396!> matrix_wx1 = CK[D^X]X^T, Third term of Eq. 51.
397!> matrix_wz = CX^T(\omegaS - K)XC^T, Last term of Eq. 51.
398!> \param gs_mos ...
399!> \param kernel_env ...
400!> \param sub_env ...
401!> \param work_matrices ...
402!> \param debug_forces ...
403!> \par History
404!> * 01.2020 screated [JGH]
405! **************************************************************************************************
406 SUBROUTINE tddfpt_force_direct(qs_env, ex_env, gs_mos, kernel_env, sub_env, work_matrices, &
407 debug_forces)
408
409 TYPE(qs_environment_type), POINTER :: qs_env
410 TYPE(excited_energy_type), POINTER :: ex_env
411 TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
412 POINTER :: gs_mos
413 TYPE(kernel_env_type), INTENT(IN) :: kernel_env
414 TYPE(tddfpt_subgroup_env_type) :: sub_env
415 TYPE(tddfpt_work_matrices) :: work_matrices
416 LOGICAL :: debug_forces
417
418 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_force_direct'
419
420 INTEGER :: handle, iounit, ispin, natom, norb, &
421 nspins, spin
422 LOGICAL :: do_sf
423 REAL(kind=dp) :: evalue
424 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: ftot1, ftot2
425 REAL(kind=dp), DIMENSION(3) :: fodeb
426 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
427 TYPE(cp_fm_type), DIMENSION(:), POINTER :: evect
428 TYPE(cp_logger_type), POINTER :: logger
429 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s, matrix_wx1, &
430 matrix_wz, scrm
431 TYPE(dft_control_type), POINTER :: dft_control
432 TYPE(mp_para_env_type), POINTER :: para_env
433 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
434 POINTER :: sab_orb
435 TYPE(qs_force_type), DIMENSION(:), POINTER :: force
436 TYPE(qs_ks_env_type), POINTER :: ks_env
437 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
438
439 CALL timeset(routinen, handle)
440
441 logger => cp_get_default_logger()
442 IF (logger%para_env%is_source()) THEN
443 iounit = cp_logger_get_default_unit_nr(logger, local=.true.)
444 ELSE
445 iounit = -1
446 END IF
447
448 evect => ex_env%evect
449
450 CALL get_qs_env(qs_env=qs_env, ks_env=ks_env, para_env=para_env, &
451 sab_orb=sab_orb, dft_control=dft_control, force=force)
452 NULLIFY (tddfpt_control)
453 tddfpt_control => dft_control%tddfpt2_control
454 IF (tddfpt_control%spinflip .EQ. no_sf_tddfpt) THEN
455 do_sf = .false.
456 ELSE
457 do_sf = .true.
458 END IF
459 nspins = dft_control%nspins
460
461 IF (debug_forces) THEN
462 CALL get_qs_env(qs_env, natom=natom, atomic_kind_set=atomic_kind_set)
463 ALLOCATE (ftot1(3, natom))
464 CALL total_qs_force(ftot1, force, atomic_kind_set)
465 END IF
466
467 ! Build last terms of the response vector, Eq. 49, and third term of Lambda_munu, Eq. 51.
468 ! the response vector is in ex_env%cpmos and Lambda is in ex_env%matrix_wx1
469 CALL tddfpt_kernel_force(qs_env, ex_env, gs_mos, kernel_env, sub_env, work_matrices, debug_forces)
470
471 ! Overlap matrix, build the Lambda matrix, Eq. 51.
472 NULLIFY (matrix_wx1, matrix_wz)
473 CALL dbcsr_allocate_matrix_set(matrix_wz, nspins)
474 matrix_wx1 => ex_env%matrix_wx1
475 CALL get_qs_env(qs_env=qs_env, matrix_s=matrix_s, matrix_ks=matrix_ks)
476 DO ispin = 1, nspins
477 IF (do_sf) THEN
478 spin = 1
479 ELSE
480 spin = ispin
481 END IF
482 ! Create and initialize the Lambda matrix as a sparse matrix
483 ALLOCATE (matrix_wz(ispin)%matrix)
484 CALL dbcsr_create(matrix=matrix_wz(ispin)%matrix, template=matrix_s(1)%matrix)
485 CALL cp_dbcsr_alloc_block_from_nbl(matrix_wz(ispin)%matrix, sab_orb)
486 CALL dbcsr_set(matrix_wz(ispin)%matrix, 0.0_dp)
487 ! For spin-flip excitations only the beta component of the Lambda matrix
488 ! contains the excitation energy term
489 IF (.NOT. (do_sf .AND. (ispin == 1))) THEN
490 CALL cp_fm_get_info(gs_mos(spin)%mos_occ, ncol_global=norb)
491 CALL cp_dbcsr_plus_fm_fm_t(matrix_wz(ispin)%matrix, matrix_v=evect(spin), ncol=norb)
492 evalue = ex_env%evalue
493 IF (tddfpt_control%oe_corr == oe_shift) THEN
494 evalue = ex_env%evalue - tddfpt_control%ev_shift
495 END IF
496 CALL dbcsr_scale(matrix_wz(ispin)%matrix, evalue)
497 END IF
498 ! For spin-flip excitations only the alpha component of the Lambda matrix
499 ! contains the occupied MO energy term
500 IF (.NOT. (do_sf .AND. (ispin == 2))) THEN
501 CALL calculate_wx_matrix(gs_mos(ispin)%mos_occ, evect(spin), matrix_ks(ispin)%matrix, &
502 matrix_wz(ispin)%matrix)
503 END IF
504 END DO
505 IF (nspins == 2) THEN
506 CALL dbcsr_add(matrix_wz(1)%matrix, matrix_wz(2)%matrix, &
507 alpha_scalar=1.0_dp, beta_scalar=1.0_dp)
508 END IF
509 NULLIFY (scrm)
510 IF (debug_forces) fodeb(1:3) = force(1)%overlap(1:3, 1)
511 ! Calculate the force contribution of matrix_xz into the force in ks_env.
512 ! force%overlap = Tr(dS*matrix_wz), last term of Eq. 51.
513 CALL build_overlap_matrix(ks_env, matrix_s=scrm, &
514 matrix_name="OVERLAP MATRIX", &
515 basis_type_a="ORB", basis_type_b="ORB", &
516 sab_nl=sab_orb, calculate_forces=.true., &
517 matrix_p=matrix_wz(1)%matrix)
518 CALL dbcsr_deallocate_matrix_set(scrm)
519 CALL dbcsr_deallocate_matrix_set(matrix_wz)
520 IF (debug_forces) THEN
521 fodeb(1:3) = force(1)%overlap(1:3, 1) - fodeb(1:3)
522 CALL para_env%sum(fodeb)
523 IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Wx*dS ", fodeb
524 END IF
525
526 ! Overlap matrix. Build a part of the first term of Lamda, Eq. 51, corresponding to
527 ! the second term of Eq. 41. matrix_wz = C*X^T*(omega*S - K)*X*C^T
528 CALL get_qs_env(qs_env=qs_env, matrix_s=matrix_s, matrix_ks=matrix_ks)
529 NULLIFY (matrix_wz)
530 CALL dbcsr_allocate_matrix_set(matrix_wz, nspins)
531 DO ispin = 1, nspins
532 ALLOCATE (matrix_wz(ispin)%matrix)
533 CALL dbcsr_create(matrix=matrix_wz(ispin)%matrix, template=matrix_s(1)%matrix)
534 CALL cp_dbcsr_alloc_block_from_nbl(matrix_wz(ispin)%matrix, sab_orb)
535 CALL dbcsr_set(matrix_wz(ispin)%matrix, 0.0_dp)
536 ! For spin-flip excitations only the alpha component of Lambda has contributions
537 ! of this term, so skip beta
538 IF (.NOT. (do_sf .AND. (ispin == 2))) THEN
539 CALL cp_fm_get_info(gs_mos(ispin)%mos_occ, ncol_global=norb)
540 evalue = ex_env%evalue
541 IF (tddfpt_control%oe_corr == oe_shift) THEN
542 evalue = ex_env%evalue - tddfpt_control%ev_shift
543 END IF
544 IF (do_sf) THEN
545 spin = 2
546 ELSE
547 spin = ispin
548 END IF
549 CALL calculate_xwx_matrix(gs_mos(ispin)%mos_occ, evect(ispin), matrix_s(1)%matrix, &
550 matrix_ks(spin)%matrix, matrix_wz(ispin)%matrix, evalue)
551 END IF
552 END DO
553 IF (nspins == 2) THEN
554 CALL dbcsr_add(matrix_wz(1)%matrix, matrix_wz(2)%matrix, &
555 alpha_scalar=1.0_dp, beta_scalar=1.0_dp)
556 END IF
557 NULLIFY (scrm)
558 IF (debug_forces) fodeb(1:3) = force(1)%overlap(1:3, 1)
559 CALL build_overlap_matrix(ks_env, matrix_s=scrm, &
560 matrix_name="OVERLAP MATRIX", &
561 basis_type_a="ORB", basis_type_b="ORB", &
562 sab_nl=sab_orb, calculate_forces=.true., &
563 matrix_p=matrix_wz(1)%matrix)
564 CALL dbcsr_deallocate_matrix_set(scrm)
565 CALL dbcsr_deallocate_matrix_set(matrix_wz)
566 IF (debug_forces) THEN
567 fodeb(1:3) = force(1)%overlap(1:3, 1) - fodeb(1:3)
568 CALL para_env%sum(fodeb)
569 IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: xWx*dS ", fodeb
570 END IF
571
572 ! Compute force contribution of the first term of Eq. 41 in the first term of Eq. 51
573 ! that was calculated in tddfpt_kernel_force,
574 ! force%overlap = 0.5C*H[T]*C^T
575 IF (ASSOCIATED(matrix_wx1)) THEN
576 IF (nspins == 2 .AND. .NOT. do_sf) THEN
577 CALL dbcsr_add(matrix_wx1(1)%matrix, matrix_wx1(2)%matrix, &
578 alpha_scalar=0.5_dp, beta_scalar=0.5_dp)
579 ELSE IF (nspins == 2 .AND. do_sf) THEN
580 CALL dbcsr_add(matrix_wx1(1)%matrix, matrix_wx1(2)%matrix, &
581 alpha_scalar=1.0_dp, beta_scalar=1.0_dp)
582 END IF
583 NULLIFY (scrm)
584 IF (debug_forces) fodeb(1:3) = force(1)%overlap(1:3, 1)
585 CALL build_overlap_matrix(ks_env, matrix_s=scrm, &
586 matrix_name="OVERLAP MATRIX", &
587 basis_type_a="ORB", basis_type_b="ORB", &
588 sab_nl=sab_orb, calculate_forces=.true., &
589 matrix_p=matrix_wx1(1)%matrix)
590 CALL dbcsr_deallocate_matrix_set(scrm)
591 IF (debug_forces) THEN
592 fodeb(1:3) = force(1)%overlap(1:3, 1) - fodeb(1:3)
593 CALL para_env%sum(fodeb)
594 IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: D^XKP*dS ", fodeb
595 END IF
596 END IF
597
598 IF (debug_forces) THEN
599 ALLOCATE (ftot2(3, natom))
600 CALL total_qs_force(ftot2, force, atomic_kind_set)
601 fodeb(1:3) = ftot2(1:3, 1) - ftot1(1:3, 1)
602 CALL para_env%sum(fodeb)
603 IF (iounit > 0) WRITE (iounit, "(T3,A,T30,3F16.8)") "DEBUG:: Excitation Force", fodeb
604 DEALLOCATE (ftot1, ftot2)
605 END IF
606
607 CALL timestop(handle)
608
609 END SUBROUTINE tddfpt_force_direct
610
611! **************************************************************************************************
612!> \brief Build the spin difference density,
613!> matrix_pe = matrix_pe + X*X^T - (C*X^T*S*X*C^T + (C*X^T*S*X*C^T)^T)/2
614!> \param evect ...
615!> \param mos_occ ...
616!> \param matrix_s ...
617!> \param matrix_pe ...
618!> \param spin ...
619!> \param do_sf ...
620! **************************************************************************************************
621 SUBROUTINE tddfpt_resvec1(evect, mos_occ, matrix_s, matrix_pe, spin, do_sf)
622
623 TYPE(cp_fm_type), INTENT(IN) :: evect, mos_occ
624 TYPE(dbcsr_type), POINTER :: matrix_s, matrix_pe
625 INTEGER, INTENT(IN) :: spin
626 LOGICAL, INTENT(IN) :: do_sf
627
628 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_resvec1'
629
630 INTEGER :: handle, iounit, nao, norb
631 REAL(kind=dp) :: tmp
632 TYPE(cp_fm_struct_type), POINTER :: fmstruct, fmstruct2
633 TYPE(cp_fm_type) :: cxmat, xxmat
634 TYPE(cp_logger_type), POINTER :: logger
635
636 CALL timeset(routinen, handle)
637 CALL cp_fm_get_info(mos_occ, nrow_global=nao, ncol_global=norb)
638
639 ! matrix_pe = X*X^T
640 IF (.NOT. do_sf .OR. (do_sf .AND. (spin .EQ. 2))) THEN
641 CALL cp_dbcsr_plus_fm_fm_t(matrix_pe, matrix_v=evect, ncol=norb)
642 END IF
643
644 ! matrix_pe = matrix_pe - (C*X^T*S*X*C^T + (C*X^T*S*X*C^T)^T)/2
645 IF (.NOT. do_sf .OR. (do_sf .AND. (spin .EQ. 1))) THEN
646 CALL cp_fm_get_info(evect, matrix_struct=fmstruct)
647 NULLIFY (fmstruct2)
648 CALL cp_fm_struct_create(fmstruct=fmstruct2, template_fmstruct=fmstruct, &
649 nrow_global=norb, ncol_global=norb)
650 CALL cp_fm_create(xxmat, matrix_struct=fmstruct2)
651 CALL cp_fm_struct_release(fmstruct2)
652 CALL cp_fm_create(cxmat, matrix_struct=fmstruct)
653 ! S*X
654 CALL cp_dbcsr_sm_fm_multiply(matrix_s, evect, cxmat, norb, alpha=1.0_dp, beta=0.0_dp)
655 ! (S*X)^T*X
656 CALL parallel_gemm('T', 'N', norb, norb, nao, 1.0_dp, cxmat, evect, 0.0_dp, xxmat)
657 ! C*X^T*S*X
658 CALL parallel_gemm('N', 'N', nao, norb, norb, 1.0_dp, mos_occ, xxmat, 0.0_dp, cxmat)
659 CALL cp_fm_release(xxmat)
660 ! matrix_pe = matrix_pe - (C*(C^T*X^T*S*X)^T + C^T*(C^T*X^T*S*X))/2
661 CALL cp_dbcsr_plus_fm_fm_t(matrix_pe, matrix_v=mos_occ, matrix_g=cxmat, &
662 ncol=norb, alpha=-1.0_dp, symmetry_mode=1)
663 CALL cp_fm_release(cxmat)
664 END IF
665 !
666 ! Test for Tr(Pe*S)=0
667 CALL dbcsr_dot(matrix_pe, matrix_s, tmp)
668 IF (.NOT. do_sf) THEN
669 IF (abs(tmp) > 1.e-08_dp) THEN
670 logger => cp_get_default_logger()
671 IF (logger%para_env%is_source()) THEN
672 iounit = cp_logger_get_default_unit_nr(logger, local=.true.)
673 ELSE
674 iounit = -1
675 END IF
676 cpwarn("Electron count of excitation density matrix is non-zero.")
677 IF (iounit > 0) THEN
678 WRITE (iounit, "(T2,A,T61,G20.10)") "Measured electron count is ", tmp
679 WRITE (iounit, "(T2,A,/)") repeat("*", 79)
680 END IF
681 END IF
682 ELSE IF (spin .EQ. 1) THEN
683 IF (abs(tmp + 1) > 1.e-08_dp) THEN
684 logger => cp_get_default_logger()
685 IF (logger%para_env%is_source()) THEN
686 iounit = cp_logger_get_default_unit_nr(logger, local=.true.)
687 ELSE
688 iounit = -1
689 END IF
690 cpwarn("Count of occupied occupation number change is not -1.")
691 IF (iounit > 0) THEN
692 WRITE (iounit, "(T2,A,T61,G20.10)") "Measured electron count is ", tmp
693 WRITE (iounit, "(T2,A,/)") repeat("*", 79)
694 END IF
695 END IF
696 ELSE IF (spin .EQ. 2) THEN
697 IF (abs(tmp - 1) > 1.e-08_dp) THEN
698 logger => cp_get_default_logger()
699 IF (logger%para_env%is_source()) THEN
700 iounit = cp_logger_get_default_unit_nr(logger, local=.true.)
701 ELSE
702 iounit = -1
703 END IF
704 cpwarn("Count of unoccupied occupation number change is not 1.")
705 IF (iounit > 0) THEN
706 WRITE (iounit, "(T2,A,T61,G20.10)") "Measured electron count is ", tmp
707 WRITE (iounit, "(T2,A,/)") repeat("*", 79)
708 END IF
709 END IF
710 END IF
711 !
712
713 CALL timestop(handle)
714
715 END SUBROUTINE tddfpt_resvec1
716
717! **************************************************************************************************
718!> \brief PA = A * P * A(T)
719!> \param matrix_pe ...
720!> \param admm_env ...
721!> \param matrix_pe_admm ...
722! **************************************************************************************************
723 SUBROUTINE tddfpt_resvec1_admm(matrix_pe, admm_env, matrix_pe_admm)
724
725 TYPE(dbcsr_type), POINTER :: matrix_pe
726 TYPE(admm_type), POINTER :: admm_env
727 TYPE(dbcsr_type), POINTER :: matrix_pe_admm
728
729 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_resvec1_admm'
730
731 INTEGER :: handle, nao, nao_aux
732
733 CALL timeset(routinen, handle)
734 !
735 nao_aux = admm_env%nao_aux_fit
736 nao = admm_env%nao_orb
737 !
738 CALL copy_dbcsr_to_fm(matrix_pe, admm_env%work_orb_orb)
739 CALL parallel_gemm('N', 'N', nao_aux, nao, nao, &
740 1.0_dp, admm_env%A, admm_env%work_orb_orb, 0.0_dp, &
741 admm_env%work_aux_orb)
742 CALL parallel_gemm('N', 'T', nao_aux, nao_aux, nao, &
743 1.0_dp, admm_env%work_aux_orb, admm_env%A, 0.0_dp, &
744 admm_env%work_aux_aux)
745 CALL copy_fm_to_dbcsr(admm_env%work_aux_aux, matrix_pe_admm, keep_sparsity=.true.)
746 !
747 CALL timestop(handle)
748
749 END SUBROUTINE tddfpt_resvec1_admm
750
751! **************************************************************************************************
752!> \brief Calculates the action of the H operator as in the first term of equation 49 in
753!> https://doi.org/10.1021/acs.jctc.2c00144 (J. Chem. Theory Comput. 2022, 18, 4186−4202)
754!> cpmos = H_{\mu i\sigma}[matrix_pe]
755!> \param qs_env ...
756!> \param matrix_pe Input square matrix with the size of the number of atomic orbitals squared nao^2
757!> \param matrix_pe_admm ...
758!> \param gs_mos ...
759!> \param matrix_hz Holds H_{\mu\nu\sigma}[matrix_pe] on exit
760!> \param cpmos ...
761! **************************************************************************************************
762 SUBROUTINE tddfpt_resvec2(qs_env, matrix_pe, matrix_pe_admm, gs_mos, matrix_hz, cpmos)
763
764 TYPE(qs_environment_type), POINTER :: qs_env
765 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_pe, matrix_pe_admm
766 TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
767 POINTER :: gs_mos
768 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_hz
769 TYPE(cp_fm_type), DIMENSION(:), INTENT(INOUT) :: cpmos
770
771 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_resvec2'
772
773 CHARACTER(LEN=default_string_length) :: basis_type
774 INTEGER :: handle, iounit, ispin, mspin, n_rep_hf, &
775 nao, nao_aux, natom, norb, nspins
776 LOGICAL :: deriv2_analytic, distribute_fock_matrix, &
777 do_hfx, gapw, gapw_xc, &
778 hfx_treat_lsd_in_core, &
779 s_mstruct_changed
780 REAL(kind=dp) :: eh1, focc, rhotot, thartree
781 REAL(kind=dp), DIMENSION(2) :: total_rho
782 REAL(kind=dp), DIMENSION(:), POINTER :: qlm_tot
783 TYPE(admm_type), POINTER :: admm_env
784 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
785 TYPE(cp_fm_type), POINTER :: mos
786 TYPE(cp_logger_type), POINTER :: logger
787 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: msaux
788 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: mhz, mpe
789 TYPE(dbcsr_type), POINTER :: dbwork
790 TYPE(dft_control_type), POINTER :: dft_control
791 TYPE(hartree_local_type), POINTER :: hartree_local
792 TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data
793 TYPE(local_rho_type), POINTER :: local_rho_set, local_rho_set_admm
794 TYPE(mp_para_env_type), POINTER :: para_env
795 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
796 POINTER :: sab, sab_aux_fit
797 TYPE(oce_matrix_type), POINTER :: oce
798 TYPE(pw_c1d_gs_type) :: rho_tot_gspace, v_hartree_gspace
799 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g, rho_g_aux, rhoz_g_aux, trho_g, &
800 trho_xc_g
801 TYPE(pw_env_type), POINTER :: pw_env
802 TYPE(pw_poisson_type), POINTER :: poisson_env
803 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
804 TYPE(pw_r3d_rs_type) :: v_hartree_rspace
805 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r, rho_r_aux, rhoz_r_aux, tau_r, &
806 trho_r, trho_xc_r, v_xc, v_xc_tau
807 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
808 TYPE(qs_ks_env_type), POINTER :: ks_env
809 TYPE(qs_rho_type), POINTER :: rho, rho_aux_fit, rho_xc, rhoz_aux, trho
810 TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho1_atom_set, rho_atom_set
811 TYPE(section_vals_type), POINTER :: hfx_section, input, xc_section
812 TYPE(task_list_type), POINTER :: task_list
813
814 CALL timeset(routinen, handle)
815
816 NULLIFY (pw_env)
817 CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, ks_env=ks_env, &
818 dft_control=dft_control, para_env=para_env)
819 cpassert(ASSOCIATED(pw_env))
820 nspins = dft_control%nspins
821 gapw = dft_control%qs_control%gapw
822 gapw_xc = dft_control%qs_control%gapw_xc
823
824 cpassert(.NOT. dft_control%tddfpt2_control%do_exck)
825 cpassert(.NOT. dft_control%tddfpt2_control%do_hfxsr)
826 cpassert(.NOT. dft_control%tddfpt2_control%do_hfxlr)
827
828 NULLIFY (auxbas_pw_pool, poisson_env)
829 ! gets the tmp grids
830 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
831 poisson_env=poisson_env)
832
833 CALL auxbas_pw_pool%create_pw(v_hartree_gspace)
834 CALL auxbas_pw_pool%create_pw(rho_tot_gspace)
835 CALL auxbas_pw_pool%create_pw(v_hartree_rspace)
836
837 ALLOCATE (trho_r(nspins), trho_g(nspins))
838 DO ispin = 1, nspins
839 CALL auxbas_pw_pool%create_pw(trho_r(ispin))
840 CALL auxbas_pw_pool%create_pw(trho_g(ispin))
841 END DO
842 IF (gapw_xc) THEN
843 ALLOCATE (trho_xc_r(nspins), trho_xc_g(nspins))
844 DO ispin = 1, nspins
845 CALL auxbas_pw_pool%create_pw(trho_xc_r(ispin))
846 CALL auxbas_pw_pool%create_pw(trho_xc_g(ispin))
847 END DO
848 END IF
849
850 ! GAPW/GAPW_XC initializations
851 NULLIFY (hartree_local, local_rho_set)
852 IF (gapw) THEN
853 CALL get_qs_env(qs_env, &
854 atomic_kind_set=atomic_kind_set, &
855 natom=natom, &
856 qs_kind_set=qs_kind_set)
857 CALL local_rho_set_create(local_rho_set)
858 CALL allocate_rho_atom_internals(local_rho_set%rho_atom_set, atomic_kind_set, &
859 qs_kind_set, dft_control, para_env)
860 CALL init_rho0(local_rho_set, qs_env, dft_control%qs_control%gapw_control, &
861 zcore=0.0_dp)
862 CALL rho0_s_grid_create(pw_env, local_rho_set%rho0_mpole)
863 CALL hartree_local_create(hartree_local)
864 CALL init_coulomb_local(hartree_local, natom)
865 ELSEIF (gapw_xc) THEN
866 CALL get_qs_env(qs_env, &
867 atomic_kind_set=atomic_kind_set, &
868 qs_kind_set=qs_kind_set)
869 CALL local_rho_set_create(local_rho_set)
870 CALL allocate_rho_atom_internals(local_rho_set%rho_atom_set, atomic_kind_set, &
871 qs_kind_set, dft_control, para_env)
872 END IF
873
874 total_rho = 0.0_dp
875 CALL pw_zero(rho_tot_gspace)
876 DO ispin = 1, nspins
877 CALL calculate_rho_elec(ks_env=ks_env, matrix_p=matrix_pe(ispin)%matrix, &
878 rho=trho_r(ispin), &
879 rho_gspace=trho_g(ispin), &
880 soft_valid=gapw, &
881 total_rho=total_rho(ispin))
882 CALL pw_axpy(trho_g(ispin), rho_tot_gspace)
883 IF (gapw_xc) THEN
884 CALL calculate_rho_elec(ks_env=ks_env, matrix_p=matrix_pe(ispin)%matrix, &
885 rho=trho_xc_r(ispin), &
886 rho_gspace=trho_xc_g(ispin), &
887 soft_valid=gapw_xc, &
888 total_rho=rhotot)
889 END IF
890 END DO
891
892 ! GAPW o GAPW_XC require the calculation of hard and soft local densities
893 IF (gapw .OR. gapw_xc) THEN
894 CALL get_qs_env(qs_env=qs_env, oce=oce, sab_orb=sab)
895 CALL calculate_rho_atom_coeff(qs_env, matrix_pe, local_rho_set%rho_atom_set, &
896 qs_kind_set, oce, sab, para_env)
897 CALL prepare_gapw_den(qs_env, local_rho_set, do_rho0=gapw)
898 END IF
899 rhotot = sum(total_rho)
900 IF (gapw) THEN
901 CALL get_rho0_mpole(local_rho_set%rho0_mpole, qlm_tot=qlm_tot)
902 rhotot = rhotot + local_rho_set%rho0_mpole%total_rho0_h
903 CALL pw_axpy(local_rho_set%rho0_mpole%rho0_s_gs, rho_tot_gspace)
904 IF (ASSOCIATED(local_rho_set%rho0_mpole%rhoz_cneo_s_gs)) THEN
905 CALL pw_axpy(local_rho_set%rho0_mpole%rhoz_cneo_s_gs, rho_tot_gspace)
906 END IF
907 END IF
908
909 IF (abs(rhotot) > 1.e-05_dp) THEN
910 logger => cp_get_default_logger()
911 IF (logger%para_env%is_source()) THEN
912 iounit = cp_logger_get_default_unit_nr(logger, local=.true.)
913 ELSE
914 iounit = -1
915 END IF
916 cpwarn("Real space electron count of excitation density is non-zero.")
917 IF (iounit > 0) THEN
918 WRITE (iounit, "(T2,A,T61,G20.10)") "Measured electron count is ", rhotot
919 WRITE (iounit, "(T2,A,/)") repeat("*", 79)
920 END IF
921 END IF
922
923 ! calculate associated hartree potential
924 CALL pw_poisson_solve(poisson_env, rho_tot_gspace, thartree, &
925 v_hartree_gspace)
926 CALL pw_transfer(v_hartree_gspace, v_hartree_rspace)
927 CALL pw_scale(v_hartree_rspace, v_hartree_rspace%pw_grid%dvol)
928 IF (gapw) THEN
929 CALL vh_1c_gg_integrals(qs_env, thartree, hartree_local%ecoul_1c, &
930 local_rho_set, para_env, tddft=.true.)
931 CALL integrate_vhg0_rspace(qs_env, v_hartree_rspace, para_env, &
932 calculate_forces=.false., &
933 local_rho_set=local_rho_set)
934 END IF
935
936 ! Fxc*drho term
937 CALL get_qs_env(qs_env, rho=rho)
938 CALL qs_rho_get(rho, rho_r=rho_r, rho_g=rho_g)
939 !
940 CALL get_qs_env(qs_env, input=input)
941 IF (dft_control%do_admm) THEN
942 CALL get_qs_env(qs_env, admm_env=admm_env)
943 xc_section => admm_env%xc_section_primary
944 ELSE
945 xc_section => section_vals_get_subs_vals(input, "DFT%XC")
946 END IF
947 !
948 deriv2_analytic = section_get_lval(xc_section, "2ND_DERIV_ANALYTICAL")
949 IF (deriv2_analytic) THEN
950 NULLIFY (v_xc, v_xc_tau, tau_r)
951 IF (gapw_xc) THEN
952 CALL get_qs_env(qs_env=qs_env, rho_xc=rho_xc)
953 CALL qs_fxc_analytic(rho_xc, trho_xc_r, tau_r, xc_section, auxbas_pw_pool, .false., v_xc, v_xc_tau)
954 ELSE
955 CALL qs_fxc_analytic(rho, trho_r, tau_r, xc_section, auxbas_pw_pool, .false., v_xc, v_xc_tau)
956 END IF
957 IF (gapw .OR. gapw_xc) THEN
958 CALL get_qs_env(qs_env, rho_atom_set=rho_atom_set)
959 rho1_atom_set => local_rho_set%rho_atom_set
960 CALL calculate_xc_2nd_deriv_atom(rho_atom_set, rho1_atom_set, qs_env, xc_section, para_env, &
961 do_triplet=.false.)
962 END IF
963 ELSE
964 cpabort("NYA 00006")
965 NULLIFY (v_xc, trho)
966 ALLOCATE (trho)
967 CALL qs_rho_create(trho)
968 CALL qs_rho_set(trho, rho_r=trho_r, rho_g=trho_g)
969 CALL qs_fxc_fdiff(ks_env, rho, trho, xc_section, 6, .false., v_xc, v_xc_tau)
970 DEALLOCATE (trho)
971 END IF
972
973 DO ispin = 1, nspins
974 CALL dbcsr_set(matrix_hz(ispin)%matrix, 0.0_dp)
975 CALL pw_scale(v_xc(ispin), v_xc(ispin)%pw_grid%dvol)
976 END DO
977 IF (gapw_xc) THEN
978 DO ispin = 1, nspins
979 CALL integrate_v_rspace(qs_env=qs_env, v_rspace=v_hartree_rspace, &
980 hmat=matrix_hz(ispin), &
981 calculate_forces=.false.)
982 CALL integrate_v_rspace(qs_env=qs_env, v_rspace=v_xc(ispin), &
983 hmat=matrix_hz(ispin), &
984 gapw=gapw_xc, calculate_forces=.false.)
985 END DO
986 ELSE
987 ! vtot = v_xc(ispin) + v_hartree
988 DO ispin = 1, nspins
989 CALL integrate_v_rspace(qs_env=qs_env, v_rspace=v_xc(ispin), &
990 hmat=matrix_hz(ispin), &
991 gapw=gapw, calculate_forces=.false.)
992 CALL integrate_v_rspace(qs_env=qs_env, v_rspace=v_hartree_rspace, &
993 hmat=matrix_hz(ispin), &
994 gapw=gapw, calculate_forces=.false.)
995 END DO
996 END IF
997 IF (gapw .OR. gapw_xc) THEN
998 mhz(1:nspins, 1:1) => matrix_hz(1:nspins)
999 mpe(1:nspins, 1:1) => matrix_pe(1:nspins)
1000 CALL update_ks_atom(qs_env, mhz, mpe, forces=.false., &
1001 rho_atom_external=local_rho_set%rho_atom_set)
1002 END IF
1003
1004 CALL auxbas_pw_pool%give_back_pw(v_hartree_gspace)
1005 CALL auxbas_pw_pool%give_back_pw(v_hartree_rspace)
1006 CALL auxbas_pw_pool%give_back_pw(rho_tot_gspace)
1007 DO ispin = 1, nspins
1008 CALL auxbas_pw_pool%give_back_pw(trho_r(ispin))
1009 CALL auxbas_pw_pool%give_back_pw(trho_g(ispin))
1010 CALL auxbas_pw_pool%give_back_pw(v_xc(ispin))
1011 END DO
1012 DEALLOCATE (trho_r, trho_g, v_xc)
1013 IF (gapw_xc) THEN
1014 DO ispin = 1, nspins
1015 CALL auxbas_pw_pool%give_back_pw(trho_xc_r(ispin))
1016 CALL auxbas_pw_pool%give_back_pw(trho_xc_g(ispin))
1017 END DO
1018 DEALLOCATE (trho_xc_r, trho_xc_g)
1019 END IF
1020 IF (ASSOCIATED(v_xc_tau)) THEN
1021 DO ispin = 1, nspins
1022 CALL auxbas_pw_pool%give_back_pw(v_xc_tau(ispin))
1023 END DO
1024 DEALLOCATE (v_xc_tau)
1025 END IF
1026 IF (dft_control%do_admm) THEN
1027 IF (qs_env%admm_env%aux_exch_func /= do_admm_aux_exch_func_none) THEN
1028 ! add ADMM xc_section_aux terms: f_x[rhoz_ADMM]
1029 CALL get_qs_env(qs_env, admm_env=admm_env)
1030 CALL get_admm_env(admm_env, rho_aux_fit=rho_aux_fit, matrix_s_aux_fit=msaux, &
1031 task_list_aux_fit=task_list)
1032 basis_type = "AUX_FIT"
1033 !
1034 NULLIFY (mpe, mhz)
1035 ALLOCATE (mpe(nspins, 1))
1036 CALL dbcsr_allocate_matrix_set(mhz, nspins, 1)
1037 DO ispin = 1, nspins
1038 ALLOCATE (mhz(ispin, 1)%matrix)
1039 CALL dbcsr_create(mhz(ispin, 1)%matrix, template=msaux(1)%matrix)
1040 CALL dbcsr_copy(mhz(ispin, 1)%matrix, msaux(1)%matrix)
1041 CALL dbcsr_set(mhz(ispin, 1)%matrix, 0.0_dp)
1042 mpe(ispin, 1)%matrix => matrix_pe_admm(ispin)%matrix
1043 END DO
1044 !
1045 ! GAPW/GAPW_XC initializations
1046 NULLIFY (local_rho_set_admm)
1047 IF (admm_env%do_gapw) THEN
1048 basis_type = "AUX_FIT_SOFT"
1049 task_list => admm_env%admm_gapw_env%task_list
1050 CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set)
1051 CALL get_admm_env(admm_env, sab_aux_fit=sab_aux_fit)
1052 CALL local_rho_set_create(local_rho_set_admm)
1053 CALL allocate_rho_atom_internals(local_rho_set_admm%rho_atom_set, atomic_kind_set, &
1054 admm_env%admm_gapw_env%admm_kind_set, dft_control, para_env)
1055 CALL calculate_rho_atom_coeff(qs_env, matrix_pe_admm, &
1056 rho_atom_set=local_rho_set_admm%rho_atom_set, &
1057 qs_kind_set=admm_env%admm_gapw_env%admm_kind_set, &
1058 oce=admm_env%admm_gapw_env%oce, sab=sab_aux_fit, para_env=para_env)
1059 CALL prepare_gapw_den(qs_env, local_rho_set=local_rho_set_admm, &
1060 do_rho0=.false., kind_set_external=admm_env%admm_gapw_env%admm_kind_set)
1061 END IF
1062 !
1063 xc_section => admm_env%xc_section_aux
1064 !
1065 NULLIFY (rho_g_aux, rho_r_aux, rhoz_g_aux, rhoz_r_aux)
1066 CALL qs_rho_get(rho_aux_fit, rho_r=rho_r_aux, rho_g=rho_g_aux)
1067 ! rhoz_aux
1068 ALLOCATE (rhoz_r_aux(nspins), rhoz_g_aux(nspins))
1069 DO ispin = 1, nspins
1070 CALL auxbas_pw_pool%create_pw(rhoz_r_aux(ispin))
1071 CALL auxbas_pw_pool%create_pw(rhoz_g_aux(ispin))
1072 END DO
1073 DO ispin = 1, nspins
1074 CALL calculate_rho_elec(ks_env=ks_env, matrix_p=mpe(ispin, 1)%matrix, &
1075 rho=rhoz_r_aux(ispin), rho_gspace=rhoz_g_aux(ispin), &
1076 basis_type=basis_type, &
1077 task_list_external=task_list)
1078 END DO
1079 !
1080 NULLIFY (v_xc)
1081 deriv2_analytic = section_get_lval(xc_section, "2ND_DERIV_ANALYTICAL")
1082 IF (deriv2_analytic) THEN
1083 NULLIFY (tau_r)
1084 CALL qs_fxc_analytic(rho_aux_fit, rhoz_r_aux, tau_r, xc_section, auxbas_pw_pool, .false., v_xc, v_xc_tau)
1085 ELSE
1086 cpabort("NYA 00007")
1087 NULLIFY (rhoz_aux)
1088 ALLOCATE (rhoz_aux)
1089 CALL qs_rho_create(rhoz_aux)
1090 CALL qs_rho_set(rhoz_aux, rho_r=rhoz_r_aux, rho_g=rhoz_g_aux)
1091 CALL qs_fxc_fdiff(ks_env, rho_aux_fit, rhoz_aux, xc_section, 6, .false., v_xc, v_xc_tau)
1092 DEALLOCATE (rhoz_aux)
1093 END IF
1094 !
1095 DO ispin = 1, nspins
1096 CALL pw_scale(v_xc(ispin), v_xc(ispin)%pw_grid%dvol)
1097 CALL integrate_v_rspace(qs_env=qs_env, v_rspace=v_xc(ispin), &
1098 hmat=mhz(ispin, 1), basis_type=basis_type, &
1099 calculate_forces=.false., &
1100 task_list_external=task_list)
1101 END DO
1102 DO ispin = 1, nspins
1103 CALL auxbas_pw_pool%give_back_pw(v_xc(ispin))
1104 CALL auxbas_pw_pool%give_back_pw(rhoz_r_aux(ispin))
1105 CALL auxbas_pw_pool%give_back_pw(rhoz_g_aux(ispin))
1106 END DO
1107 DEALLOCATE (v_xc, rhoz_r_aux, rhoz_g_aux)
1108 !
1109 IF (admm_env%do_gapw) THEN
1110 rho_atom_set => admm_env%admm_gapw_env%local_rho_set%rho_atom_set
1111 rho1_atom_set => local_rho_set_admm%rho_atom_set
1112 CALL calculate_xc_2nd_deriv_atom(rho_atom_set, rho1_atom_set, qs_env, xc_section, &
1113 para_env, kind_set_external=admm_env%admm_gapw_env%admm_kind_set)
1114 CALL update_ks_atom(qs_env, mhz(:, 1), matrix_pe_admm, forces=.false., tddft=.false., &
1115 rho_atom_external=rho1_atom_set, &
1116 kind_set_external=admm_env%admm_gapw_env%admm_kind_set, &
1117 oce_external=admm_env%admm_gapw_env%oce, &
1118 sab_external=sab_aux_fit)
1119 END IF
1120 !
1121 nao = admm_env%nao_orb
1122 nao_aux = admm_env%nao_aux_fit
1123 ALLOCATE (dbwork)
1124 CALL dbcsr_create(dbwork, template=matrix_hz(1)%matrix)
1125 DO ispin = 1, nspins
1126 CALL cp_dbcsr_sm_fm_multiply(mhz(ispin, 1)%matrix, admm_env%A, &
1127 admm_env%work_aux_orb, nao)
1128 CALL parallel_gemm('T', 'N', nao, nao, nao_aux, &
1129 1.0_dp, admm_env%A, admm_env%work_aux_orb, 0.0_dp, &
1130 admm_env%work_orb_orb)
1131 CALL dbcsr_copy(dbwork, matrix_hz(1)%matrix)
1132 CALL dbcsr_set(dbwork, 0.0_dp)
1133 CALL copy_fm_to_dbcsr(admm_env%work_orb_orb, dbwork, keep_sparsity=.true.)
1134 CALL dbcsr_add(matrix_hz(ispin)%matrix, dbwork, 1.0_dp, 1.0_dp)
1135 END DO
1136 CALL dbcsr_release(dbwork)
1137 DEALLOCATE (dbwork)
1138 CALL dbcsr_deallocate_matrix_set(mhz)
1139 DEALLOCATE (mpe)
1140 IF (admm_env%do_gapw) THEN
1141 IF (ASSOCIATED(local_rho_set_admm)) CALL local_rho_set_release(local_rho_set_admm)
1142 END IF
1143 END IF
1144 END IF
1145 IF (gapw .OR. gapw_xc) THEN
1146 IF (ASSOCIATED(local_rho_set)) CALL local_rho_set_release(local_rho_set)
1147 IF (ASSOCIATED(hartree_local)) CALL hartree_local_release(hartree_local)
1148 END IF
1149
1150 ! HFX
1151 hfx_section => section_vals_get_subs_vals(xc_section, "HF")
1152 CALL section_vals_get(hfx_section, explicit=do_hfx)
1153 IF (do_hfx) THEN
1154 CALL section_vals_get(hfx_section, n_repetition=n_rep_hf)
1155 cpassert(n_rep_hf == 1)
1156 CALL section_vals_val_get(hfx_section, "TREAT_LSD_IN_CORE", l_val=hfx_treat_lsd_in_core, &
1157 i_rep_section=1)
1158 mspin = 1
1159 IF (hfx_treat_lsd_in_core) mspin = nspins
1160 !
1161 CALL get_qs_env(qs_env=qs_env, rho=rho, x_data=x_data, para_env=para_env, &
1162 s_mstruct_changed=s_mstruct_changed)
1163 distribute_fock_matrix = .true.
1164 IF (dft_control%do_admm) THEN
1165 CALL get_qs_env(qs_env, admm_env=admm_env)
1166 CALL get_admm_env(admm_env, matrix_s_aux_fit=msaux)
1167 NULLIFY (mpe, mhz)
1168 ALLOCATE (mpe(nspins, 1))
1169 CALL dbcsr_allocate_matrix_set(mhz, nspins, 1)
1170 DO ispin = 1, nspins
1171 ALLOCATE (mhz(ispin, 1)%matrix)
1172 CALL dbcsr_create(mhz(ispin, 1)%matrix, template=msaux(1)%matrix)
1173 CALL dbcsr_copy(mhz(ispin, 1)%matrix, msaux(1)%matrix)
1174 CALL dbcsr_set(mhz(ispin, 1)%matrix, 0.0_dp)
1175 mpe(ispin, 1)%matrix => matrix_pe_admm(ispin)%matrix
1176 END DO
1177 IF (x_data(1, 1)%do_hfx_ri) THEN
1178 eh1 = 0.0_dp
1179 CALL hfx_ri_update_ks(qs_env, x_data(1, 1)%ri_data, mhz, eh1, rho_ao=mpe, &
1180 geometry_did_change=s_mstruct_changed, nspins=nspins, &
1181 hf_fraction=x_data(1, 1)%general_parameter%fraction)
1182 ELSE
1183 DO ispin = 1, mspin
1184 eh1 = 0.0
1185 CALL integrate_four_center(qs_env, x_data, mhz, eh1, mpe, hfx_section, &
1186 para_env, s_mstruct_changed, 1, distribute_fock_matrix, &
1187 ispin=ispin)
1188 END DO
1189 END IF
1190 !
1191 cpassert(ASSOCIATED(admm_env%work_aux_orb))
1192 cpassert(ASSOCIATED(admm_env%work_orb_orb))
1193 nao = admm_env%nao_orb
1194 nao_aux = admm_env%nao_aux_fit
1195 ALLOCATE (dbwork)
1196 CALL dbcsr_create(dbwork, template=matrix_hz(1)%matrix)
1197 DO ispin = 1, nspins
1198 CALL cp_dbcsr_sm_fm_multiply(mhz(ispin, 1)%matrix, admm_env%A, &
1199 admm_env%work_aux_orb, nao)
1200 CALL parallel_gemm('T', 'N', nao, nao, nao_aux, &
1201 1.0_dp, admm_env%A, admm_env%work_aux_orb, 0.0_dp, &
1202 admm_env%work_orb_orb)
1203 CALL dbcsr_copy(dbwork, matrix_hz(ispin)%matrix)
1204 CALL dbcsr_set(dbwork, 0.0_dp)
1205 CALL copy_fm_to_dbcsr(admm_env%work_orb_orb, dbwork, keep_sparsity=.true.)
1206 CALL dbcsr_add(matrix_hz(ispin)%matrix, dbwork, 1.0_dp, 1.0_dp)
1207 END DO
1208 CALL dbcsr_release(dbwork)
1209 DEALLOCATE (dbwork)
1210 CALL dbcsr_deallocate_matrix_set(mhz)
1211 DEALLOCATE (mpe)
1212 ELSE
1213 NULLIFY (mpe, mhz)
1214 ALLOCATE (mpe(nspins, 1), mhz(nspins, 1))
1215 DO ispin = 1, nspins
1216 mhz(ispin, 1)%matrix => matrix_hz(ispin)%matrix
1217 mpe(ispin, 1)%matrix => matrix_pe(ispin)%matrix
1218 END DO
1219 IF (x_data(1, 1)%do_hfx_ri) THEN
1220 eh1 = 0.0_dp
1221 CALL hfx_ri_update_ks(qs_env, x_data(1, 1)%ri_data, mhz, eh1, rho_ao=mpe, &
1222 geometry_did_change=s_mstruct_changed, nspins=nspins, &
1223 hf_fraction=x_data(1, 1)%general_parameter%fraction)
1224 ELSE
1225 DO ispin = 1, mspin
1226 eh1 = 0.0
1227 CALL integrate_four_center(qs_env, x_data, mhz, eh1, mpe, hfx_section, &
1228 para_env, s_mstruct_changed, 1, distribute_fock_matrix, &
1229 ispin=ispin)
1230 END DO
1231 END IF
1232 DEALLOCATE (mpe, mhz)
1233 END IF
1234 END IF
1235
1236 focc = 4.0_dp
1237 IF (nspins == 2) focc = 2.0_dp
1238 DO ispin = 1, nspins
1239 mos => gs_mos(ispin)%mos_occ
1240 CALL cp_fm_get_info(mos, ncol_global=norb)
1241 CALL cp_dbcsr_sm_fm_multiply(matrix_hz(ispin)%matrix, mos, cpmos(ispin), &
1242 norb, alpha=focc, beta=0.0_dp)
1243 END DO
1244
1245 CALL timestop(handle)
1246
1247 END SUBROUTINE tddfpt_resvec2
1248
1249! **************************************************************************************************
1250!> \brief ...
1251!> \param qs_env ...
1252!> \param matrix_pe ...
1253!> \param gs_mos ...
1254!> \param matrix_hz ...
1255!> \param cpmos ...
1256! **************************************************************************************************
1257 SUBROUTINE tddfpt_resvec2_xtb(qs_env, matrix_pe, gs_mos, matrix_hz, cpmos)
1258
1259 TYPE(qs_environment_type), POINTER :: qs_env
1260 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_pe
1261 TYPE(tddfpt_ground_state_mos), DIMENSION(:), &
1262 POINTER :: gs_mos
1263 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_hz
1264 TYPE(cp_fm_type), DIMENSION(:), INTENT(INOUT) :: cpmos
1265
1266 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_resvec2_xtb'
1267
1268 INTEGER :: atom_a, handle, iatom, ikind, is, ispin, &
1269 na, natom, natorb, nkind, norb, ns, &
1270 nsgf, nspins
1271 INTEGER, DIMENSION(25) :: lao
1272 INTEGER, DIMENSION(5) :: occ
1273 REAL(dp), ALLOCATABLE, DIMENSION(:) :: mcharge, mcharge1
1274 REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: aocg, aocg1, charges, charges1
1275 REAL(kind=dp) :: focc
1276 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1277 TYPE(cp_fm_type), POINTER :: mos
1278 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: p_matrix
1279 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_p, matrix_s
1280 TYPE(dbcsr_type), POINTER :: s_matrix
1281 TYPE(dft_control_type), POINTER :: dft_control
1282 TYPE(mp_para_env_type), POINTER :: para_env
1283 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1284 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1285 TYPE(qs_rho_type), POINTER :: rho
1286 TYPE(xtb_atom_type), POINTER :: xtb_kind
1287
1288 CALL timeset(routinen, handle)
1289
1290 cpassert(ASSOCIATED(matrix_pe))
1291
1292 CALL get_qs_env(qs_env=qs_env, dft_control=dft_control)
1293 nspins = dft_control%nspins
1294
1295 DO ispin = 1, nspins
1296 CALL dbcsr_set(matrix_hz(ispin)%matrix, 0.0_dp)
1297 END DO
1298
1299 IF (dft_control%qs_control%xtb_control%coulomb_interaction) THEN
1300 ! Mulliken charges
1301 CALL get_qs_env(qs_env, rho=rho, particle_set=particle_set, &
1302 matrix_s_kp=matrix_s, para_env=para_env)
1303 natom = SIZE(particle_set)
1304 CALL qs_rho_get(rho, rho_ao_kp=matrix_p)
1305 ALLOCATE (mcharge(natom), charges(natom, 5))
1306 ALLOCATE (mcharge1(natom), charges1(natom, 5))
1307 charges = 0.0_dp
1308 charges1 = 0.0_dp
1309 CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set, qs_kind_set=qs_kind_set)
1310 nkind = SIZE(atomic_kind_set)
1311 CALL get_qs_kind_set(qs_kind_set, maxsgf=nsgf)
1312 ALLOCATE (aocg(nsgf, natom))
1313 aocg = 0.0_dp
1314 ALLOCATE (aocg1(nsgf, natom))
1315 aocg1 = 0.0_dp
1316 p_matrix => matrix_p(:, 1)
1317 s_matrix => matrix_s(1, 1)%matrix
1318 CALL ao_charges(p_matrix, s_matrix, aocg, para_env)
1319 CALL ao_charges(matrix_pe, s_matrix, aocg1, para_env)
1320 DO ikind = 1, nkind
1321 CALL get_atomic_kind(atomic_kind_set(ikind), natom=na)
1322 CALL get_qs_kind(qs_kind_set(ikind), xtb_parameter=xtb_kind)
1323 CALL get_xtb_atom_param(xtb_kind, natorb=natorb, lao=lao, occupation=occ)
1324 DO iatom = 1, na
1325 atom_a = atomic_kind_set(ikind)%atom_list(iatom)
1326 charges(atom_a, :) = real(occ(:), kind=dp)
1327 DO is = 1, natorb
1328 ns = lao(is) + 1
1329 charges(atom_a, ns) = charges(atom_a, ns) - aocg(is, atom_a)
1330 charges1(atom_a, ns) = charges1(atom_a, ns) - aocg1(is, atom_a)
1331 END DO
1332 END DO
1333 END DO
1334 DEALLOCATE (aocg, aocg1)
1335 DO iatom = 1, natom
1336 mcharge(iatom) = sum(charges(iatom, :))
1337 mcharge1(iatom) = sum(charges1(iatom, :))
1338 END DO
1339 ! Coulomb Kernel
1340 CALL xtb_coulomb_hessian(qs_env, matrix_hz, charges1, mcharge1, mcharge)
1341 !
1342 DEALLOCATE (charges, mcharge, charges1, mcharge1)
1343 END IF
1344
1345 focc = 2.0_dp
1346 IF (nspins == 2) focc = 1.0_dp
1347 DO ispin = 1, nspins
1348 mos => gs_mos(ispin)%mos_occ
1349 CALL cp_fm_get_info(mos, ncol_global=norb)
1350 CALL cp_dbcsr_sm_fm_multiply(matrix_hz(ispin)%matrix, mos, cpmos(ispin), &
1351 norb, alpha=focc, beta=0.0_dp)
1352 END DO
1353
1354 CALL timestop(handle)
1355
1356 END SUBROUTINE tddfpt_resvec2_xtb
1357
1358! **************************************************************************************************
1359!> \brief ...
1360!> \param qs_env ...
1361!> \param cpmos ...
1362!> \param work ...
1363! **************************************************************************************************
1364 SUBROUTINE tddfpt_resvec3(qs_env, cpmos, work)
1365
1366 TYPE(qs_environment_type), POINTER :: qs_env
1367 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: cpmos
1368 TYPE(tddfpt_work_matrices) :: work
1369
1370 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_resvec3'
1371
1372 INTEGER :: handle, ispin, nao, norb, nspins
1373 TYPE(cp_fm_struct_type), POINTER :: fmstruct
1374 TYPE(cp_fm_type) :: cvec, umat
1375 TYPE(cp_fm_type), POINTER :: omos
1376 TYPE(dft_control_type), POINTER :: dft_control
1377 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
1378
1379 CALL timeset(routinen, handle)
1380
1381 CALL get_qs_env(qs_env, mos=mos, dft_control=dft_control)
1382 nspins = dft_control%nspins
1383
1384 DO ispin = 1, nspins
1385 CALL get_mo_set(mos(ispin), mo_coeff=omos)
1386 associate(rvecs => cpmos(ispin))
1387 CALL cp_fm_get_info(rvecs, nrow_global=nao, ncol_global=norb)
1388 CALL cp_fm_create(cvec, rvecs%matrix_struct, "cvec")
1389 CALL cp_fm_struct_create(fmstruct, context=rvecs%matrix_struct%context, nrow_global=norb, &
1390 ncol_global=norb, para_env=rvecs%matrix_struct%para_env)
1391 CALL cp_fm_create(umat, fmstruct, "umat")
1392 CALL cp_fm_struct_release(fmstruct)
1393 !
1394 CALL parallel_gemm("T", "N", norb, norb, nao, 1.0_dp, omos, work%S_C0(ispin), 0.0_dp, umat)
1395 CALL cp_fm_copy_general(rvecs, cvec, rvecs%matrix_struct%para_env)
1396 CALL parallel_gemm("N", "T", nao, norb, norb, 1.0_dp, cvec, umat, 0.0_dp, rvecs)
1397 END associate
1398 CALL cp_fm_release(cvec)
1399 CALL cp_fm_release(umat)
1400 END DO
1401
1402 CALL timestop(handle)
1403
1404 END SUBROUTINE tddfpt_resvec3
1405
1406! **************************************************************************************************
1407!> \brief Calculate direct tddft forces
1408!> \param qs_env ...
1409!> \param ex_env ...
1410!> \param gs_mos ...
1411!> \param kernel_env ...
1412!> \param sub_env ...
1413!> \param work_matrices ...
1414!> \param debug_forces ...
1415!> \par History
1416!> * 01.2020 screated [JGH]
1417! **************************************************************************************************
1418 SUBROUTINE tddfpt_kernel_force(qs_env, ex_env, gs_mos, kernel_env, sub_env, work_matrices, 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(kernel_env_type), INTENT(IN) :: kernel_env
1425 TYPE(tddfpt_subgroup_env_type) :: sub_env
1426 TYPE(tddfpt_work_matrices) :: work_matrices
1427 LOGICAL, INTENT(IN) :: debug_forces
1428
1429 CHARACTER(LEN=*), PARAMETER :: routinen = 'tddfpt_kernel_force'
1430
1431 INTEGER :: handle
1432 TYPE(dft_control_type), POINTER :: dft_control
1433 TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
1434
1435 mark_used(work_matrices)
1436
1437 CALL timeset(routinen, handle)
1438
1439 CALL get_qs_env(qs_env, dft_control=dft_control)
1440 tddfpt_control => dft_control%tddfpt2_control
1441
1442 IF (tddfpt_control%kernel == tddfpt_kernel_full) THEN
1443 ! full Kernel
1444 CALL fhxc_force(qs_env, ex_env, gs_mos, kernel_env%full_kernel, debug_forces)
1445 ELSE IF (tddfpt_control%kernel == tddfpt_kernel_stda) THEN
1446 ! sTDA Kernel
1447 CALL stda_force(qs_env, ex_env, gs_mos, kernel_env%stda_kernel, sub_env, work_matrices, debug_forces)
1448 ELSE IF (tddfpt_control%kernel == tddfpt_kernel_none) THEN
1449 ! nothing to be done here
1450 ex_env%matrix_wx1 => null()
1451 ELSE
1452 cpabort('Unknown kernel type')
1453 END IF
1454
1455 CALL timestop(handle)
1456
1457 END SUBROUTINE tddfpt_kernel_force
1458
1459END MODULE qs_tddfpt2_forces
cp_dbcsr_api::dbcsr_create
Definition cp_dbcsr_api.F:192
cp_dbcsr_operations::dbcsr_allocate_matrix_set
Definition cp_dbcsr_operations.F:77
cp_dbcsr_operations::dbcsr_deallocate_matrix_set
Definition cp_dbcsr_operations.F:85
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:87
mulliken::ao_charges
Definition mulliken.F:42
parallel_gemm_api::parallel_gemm
Definition parallel_gemm_api.F:38
pw_methods::pw_axpy
Definition pw_methods.F:164
pw_methods::pw_scale
Definition pw_methods.F:93
pw_methods::pw_transfer
Definition pw_methods.F:303
pw_methods::pw_zero
Definition pw_methods.F:82
pw_poisson_methods::pw_poisson_solve
Definition pw_poisson_methods.F:78
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
atomic_kind_types::get_atomic_kind
subroutine, public get_atomic_kind(atomic_kind, fist_potential, element_symbol, name, mass, kind_number, natom, atom_list, rcov, rvdw, z, qeff, apol, cpol, mm_radius, shell, shell_active, damping)
Get attributes of an atomic kind.
Definition atomic_kind_types.F:138
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:21
bibliography::sertcan2024
integer, save, public sertcan2024
Definition bibliography.F:36
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_scale
subroutine, public dbcsr_scale(matrix, alpha_scalar)
...
Definition cp_dbcsr_api.F:1179
cp_dbcsr_api::dbcsr_copy
subroutine, public dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
...
Definition cp_dbcsr_api.F:368
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1195
cp_dbcsr_api::dbcsr_release
subroutine, public dbcsr_release(matrix)
...
Definition cp_dbcsr_api.F:1133
cp_dbcsr_api::dbcsr_complete_redistribute
subroutine, public dbcsr_complete_redistribute(matrix, redist)
...
Definition cp_dbcsr_api.F:317
cp_dbcsr_api::dbcsr_add
subroutine, public dbcsr_add(matrix_a, matrix_b, alpha_scalar, beta_scalar)
...
Definition cp_dbcsr_api.F:251
cp_dbcsr_contrib
Definition cp_dbcsr_contrib.F:8
cp_dbcsr_contrib::dbcsr_dot
subroutine, public dbcsr_dot(matrix_a, matrix_b, trace)
Computes the dot product of two matrices, also known as the trace of their matrix product.
Definition cp_dbcsr_contrib.F:367
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_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_copy_general
subroutine, public cp_fm_copy_general(source, destination, para_env)
General copy of a fm matrix to another fm matrix. Uses non-blocking MPI rather than ScaLAPACK.
Definition cp_fm_types.F:1537
cp_fm_types::cp_fm_get_info
subroutine, public cp_fm_get_info(matrix, name, nrow_global, ncol_global, nrow_block, ncol_block, nrow_local, ncol_local, row_indices, col_indices, local_data, context, nrow_locals, ncol_locals, matrix_struct, para_env)
returns all kind of information about the full matrix
Definition cp_fm_types.F:1009
cp_fm_types::cp_fm_set_all
subroutine, public cp_fm_set_all(matrix, alpha, beta)
set all elements of a matrix to the same value, and optionally the diagonal to a different one
Definition cp_fm_types.F:528
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp)
creates a new full matrix with the given structure
Definition cp_fm_types.F:164
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_logger_get_default_unit_nr
recursive integer function, public cp_logger_get_default_unit_nr(logger, local, skip_not_ionode)
asks the default unit number of the given logger. try to use cp_logger_get_unit_nr
Definition cp_log_handling.F:567
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
exstates_types
Types for excited states potential energies.
Definition exstates_types.F:14
exstates_types::exstate_potential_release
subroutine, public exstate_potential_release(ex_env)
...
Definition exstates_types.F:140
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_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_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::tddfpt_kernel_none
integer, parameter, public tddfpt_kernel_none
Definition input_constants.F:583
input_constants::oe_shift
integer, parameter, public oe_shift
Definition input_constants.F:589
input_constants::do_admm_aux_exch_func_none
integer, parameter, public do_admm_aux_exch_func_none
Definition input_constants.F:873
input_constants::tddfpt_kernel_full
integer, parameter, public tddfpt_kernel_full
Definition input_constants.F:583
input_constants::tddfpt_kernel_stda
integer, parameter, public tddfpt_kernel_stda
Definition input_constants.F:583
input_constants::no_sf_tddfpt
integer, parameter, public no_sf_tddfpt
Definition input_constants.F:586
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
input_section_types::section_get_lval
logical function, public section_get_lval(section_vals, keyword_name)
...
Definition input_section_types.F:1012
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
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
mulliken
compute mulliken charges we (currently) define them as c_i = 1/2 [ (PS)_{ii} + (SP)_{ii} ]
Definition mulliken.F:13
parallel_gemm_api
basic linear algebra operations for full matrixes
Definition parallel_gemm_api.F:14
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_density_matrices
collects routines that calculate density matrices
Definition qs_density_matrices.F:14
qs_density_matrices::calculate_wx_matrix
subroutine, public calculate_wx_matrix(mos_occ, xvec, ks_matrix, w_matrix)
Calculate the excited state W matrix from the MO eigenvectors, KS matrix.
Definition qs_density_matrices.F:472
qs_density_matrices::calculate_xwx_matrix
subroutine, public calculate_xwx_matrix(mos_occ, xvec, s_matrix, ks_matrix, w_matrix, eval)
Calculate the excited state W matrix from the MO eigenvectors, KS matrix.
Definition qs_density_matrices.F:515
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_force_types::sum_qs_force
subroutine, public sum_qs_force(qs_force_out, qs_force_in)
Sum up two qs_force entities qs_force_out = qs_force_out + qs_force_in.
Definition qs_force_types.F:306
qs_force_types::deallocate_qs_force
subroutine, public deallocate_qs_force(qs_force)
Deallocate a Quickstep force data structure.
Definition qs_force_types.F:135
qs_force_types::zero_qs_force
subroutine, public zero_qs_force(qs_force)
Initialize a Quickstep force data structure.
Definition qs_force_types.F:262
qs_force_types::allocate_qs_force
subroutine, public allocate_qs_force(qs_force, natom_of_kind)
Allocate a Quickstep force data structure.
Definition qs_force_types.F:81
qs_force_types::total_qs_force
subroutine, public total_qs_force(force, qs_force, atomic_kind_set)
Get current total force.
Definition qs_force_types.F:562
qs_fxc
https://en.wikipedia.org/wiki/Finite_difference_coefficient
Definition qs_fxc.F:27
qs_fxc::qs_fxc_fdiff
subroutine, public qs_fxc_fdiff(ks_env, rho0_struct, rho1_struct, xc_section, accuracy, is_triplet, fxc_rho, fxc_tau)
...
Definition qs_fxc.F:161
qs_fxc::qs_fxc_analytic
subroutine, public qs_fxc_analytic(rho0, rho1_r, tau1_r, xc_section, auxbas_pw_pool, is_triplet, v_xc, v_xc_tau, spinflip)
...
Definition qs_fxc.F:94
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_kind_types::get_qs_kind
subroutine, public get_qs_kind(qs_kind, basis_set, basis_type, ncgf, nsgf, all_potential, tnadd_potential, gth_potential, sgp_potential, upf_potential, cneo_potential, se_parameter, dftb_parameter, xtb_parameter, dftb3_param, zatom, zeff, elec_conf, mao, lmax_dftb, alpha_core_charge, ccore_charge, core_charge, core_charge_radius, paw_proj_set, paw_atom, hard_radius, hard0_radius, max_rad_local, covalent_radius, vdw_radius, gpw_type_forced, harmonics, max_iso_not0, max_s_harm, grid_atom, ngrid_ang, ngrid_rad, lmax_rho0, dft_plus_u_atom, l_of_dft_plus_u, n_of_dft_plus_u, u_minus_j, u_of_dft_plus_u, j_of_dft_plus_u, alpha_of_dft_plus_u, beta_of_dft_plus_u, j0_of_dft_plus_u, occupation_of_dft_plus_u, dispersion, bs_occupation, magnetization, no_optimize, addel, laddel, naddel, orbitals, max_scf, eps_scf, smear, u_ramping, u_minus_j_target, eps_u_ramping, init_u_ramping_each_scf, reltmat, ghost, floating, name, element_symbol, pao_basis_size, pao_model_file, pao_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition qs_kind_types.F:466
qs_kind_types::get_qs_kind_set
subroutine, public get_qs_kind_set(qs_kind_set, all_potential_present, tnadd_potential_present, gth_potential_present, sgp_potential_present, paw_atom_present, dft_plus_u_atom_present, maxcgf, maxsgf, maxco, maxco_proj, maxgtops, maxlgto, maxlprj, maxnset, maxsgf_set, ncgf, npgf, nset, nsgf, nshell, maxpol, maxlppl, maxlppnl, maxppnl, nelectron, maxder, max_ngrid_rad, max_sph_harm, maxg_iso_not0, lmax_rho0, basis_rcut, basis_type, total_zeff_corr, npgf_seg, cneo_potential_present, nkind_q, natom_q)
Get attributes of an atomic kind set.
Definition qs_kind_types.F:908
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_reference
Calculate the KS reference potentials.
Definition qs_ks_reference.F:14
qs_ks_reference::ks_ref_potential
subroutine, public ks_ref_potential(qs_env, vh_rspace, vxc_rspace, vtau_rspace, vadmm_rspace, ehartree, exc, h_stress)
calculate the Kohn-Sham reference potential
Definition qs_ks_reference.F:95
qs_ks_reference::ks_ref_potential_atom
subroutine, public ks_ref_potential_atom(qs_env, local_rho_set, local_rho_set_admm, v_hartree_rspace)
calculate the Kohn-Sham GAPW reference potentials
Definition qs_ks_reference.F:297
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_mo_types
Definition and initialisation of the mo data type.
Definition qs_mo_types.F:22
qs_mo_types::get_mo_set
subroutine, public get_mo_set(mo_set, maxocc, homo, lfomo, nao, nelectron, n_el_f, nmo, eigenvalues, occupation_numbers, mo_coeff, mo_coeff_b, uniform_occupation, kts, mu, flexible_electron_count)
Get the components of a MO set data structure.
Definition qs_mo_types.F:397
qs_neighbor_list_types
Define the neighbor list data types and the corresponding functionality.
Definition qs_neighbor_list_types.F:17
qs_oce_types
Definition qs_oce_types.F:8
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_rho0_types
Definition qs_rho0_types.F:8
qs_rho0_types::get_rho0_mpole
subroutine, public get_rho0_mpole(rho0_mpole, g0_h, vg0_h, iat, ikind, lmax_0, l0_ikind, mp_gau_ikind, mp_rho, norm_g0l_h, qlm_gg, qlm_car, qlm_tot, zet0_h, igrid_zet0_s, rpgf0_h, rpgf0_s, max_rpgf0_s, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_s_gs)
...
Definition qs_rho0_types.F:449
qs_rho_atom_methods
Definition qs_rho_atom_methods.F:7
qs_rho_atom_methods::allocate_rho_atom_internals
subroutine, public allocate_rho_atom_internals(rho_atom_set, atomic_kind_set, qs_kind_set, dft_control, para_env)
...
Definition qs_rho_atom_methods.F:916
qs_rho_atom_methods::calculate_rho_atom_coeff
subroutine, public calculate_rho_atom_coeff(qs_env, rho_ao, rho_atom_set, qs_kind_set, oce, sab, para_env)
...
Definition qs_rho_atom_methods.F:420
qs_rho_atom_types
Definition qs_rho_atom_types.F:8
qs_rho_types
superstucture that hold various representations of the density and keeps track of which ones are vali...
Definition qs_rho_types.F:18
qs_rho_types::qs_rho_set
subroutine, public qs_rho_set(rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_ao_im_kp, rho_r, drho_r, rho_g, drho_g, tau_r, tau_g, rho_r_valid, drho_r_valid, rho_g_valid, drho_g_valid, tau_r_valid, tau_g_valid, tot_rho_r, tot_rho_g, rho_r_sccs, soft_valid, complex_rho_ao)
...
Definition qs_rho_types.F:308
qs_rho_types::qs_rho_get
subroutine, public qs_rho_get(rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_ao_im_kp, rho_r, drho_r, rho_g, drho_g, tau_r, tau_g, rho_r_valid, drho_r_valid, rho_g_valid, drho_g_valid, tau_r_valid, tau_g_valid, tot_rho_r, tot_rho_g, rho_r_sccs, soft_valid, complex_rho_ao)
returns info about the density described by this object. If some representation is not available an e...
Definition qs_rho_types.F:229
qs_rho_types::qs_rho_create
subroutine, public qs_rho_create(rho)
Allocates a new instance of rho.
Definition qs_rho_types.F:101
qs_tddfpt2_fhxc_forces
Definition qs_tddfpt2_fhxc_forces.F:8
qs_tddfpt2_fhxc_forces::stda_force
subroutine, public stda_force(qs_env, ex_env, gs_mos, stda_env, sub_env, work, debug_forces)
Simplified Tamm Dancoff approach (sTDA). Kernel contribution to forces.
Definition qs_tddfpt2_fhxc_forces.F:1374
qs_tddfpt2_fhxc_forces::fhxc_force
subroutine, public fhxc_force(qs_env, ex_env, gs_mos, full_kernel, debug_forces)
Calculate direct tddft forces. Calculate the three last terms of the response vector in equation 49 a...
Definition qs_tddfpt2_fhxc_forces.F:166
qs_tddfpt2_forces
Definition qs_tddfpt2_forces.F:8
qs_tddfpt2_forces::tddfpt_forces_main
subroutine, public tddfpt_forces_main(qs_env, gs_mos, ex_env, kernel_env, sub_env, work_matrices)
Perform TDDFPT gradient calculation. This routine calculates the response vector R of Eq....
Definition qs_tddfpt2_forces.F:162
qs_tddfpt2_subgroups
Definition qs_tddfpt2_subgroups.F:8
qs_tddfpt2_types
Definition qs_tddfpt2_types.F:8
qs_vxc_atom
routines that build the integrals of the Vxc potential calculated for the atomic density in the basis...
Definition qs_vxc_atom.F:12
qs_vxc_atom::calculate_xc_2nd_deriv_atom
subroutine, public calculate_xc_2nd_deriv_atom(rho_atom_set, rho1_atom_set, qs_env, xc_section, para_env, do_tddfpt2, do_triplet, do_sf, kind_set_external)
...
Definition qs_vxc_atom.F:727
task_list_types
types for task lists
Definition task_list_types.F:14
xtb_ehess
Calculation of Coulomb Hessian contributions in xTB.
Definition xtb_ehess.F:12
xtb_ehess::xtb_coulomb_hessian
subroutine, public xtb_coulomb_hessian(qs_env, ks_matrix, charges1, mcharge1, mcharge)
...
Definition xtb_ehess.F:77
xtb_types
Definition of the xTB parameter types.
Definition xtb_types.F:20
xtb_types::get_xtb_atom_param
subroutine, public get_xtb_atom_param(xtb_parameter, symbol, aname, typ, defined, z, zeff, natorb, lmax, nao, lao, rcut, rcov, kx, eta, xgamma, alpha, zneff, nshell, nval, lval, kpoly, kappa, hen, zeta, xi, kappa0, alpg, occupation, electronegativity, chmax, en, kqat2, kcn, kq)
...
Definition xtb_types.F:199
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
cp_control_types::dft_control_type
Definition cp_control_types.F:600
cp_control_types::tddfpt2_control_type
Definition cp_control_types.F:487
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:170
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:174
cp_fm_struct::cp_fm_struct_type
keeps the information about the structure of a full matrix
Definition cp_fm_struct.F:82
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:113
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
exstates_types::excited_energy_type
Contains information on the excited states energy.
Definition exstates_types.F:54
hartree_local_types::hartree_local_type
Definition hartree_local_types.F:34
hfx_types::hfx_type
stores some data used in construction of Kohn-Sham matrix
Definition hfx_types.F:510
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
particle_types::particle_type
Definition particle_types.F:35
pw_env_types::pw_env_type
contained for different pw related things
Definition pw_env_types.F:70
pw_poisson_types::pw_poisson_type
environment for the poisson solver
Definition pw_poisson_types.F:122
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::kernel_env_type
Type to hold environments for the different kernels.
Definition qs_kernel_types.F:83
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_mo_types::mo_set_type
Definition qs_mo_types.F:46
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_subgroups::tddfpt_subgroup_env_type
Parallel (sub)group environment.
Definition qs_tddfpt2_subgroups.F:102
qs_tddfpt2_types::tddfpt_ground_state_mos
Ground state molecular orbitals.
Definition qs_tddfpt2_types.F:86
qs_tddfpt2_types::tddfpt_work_matrices
Set of temporary ("work") matrices.
Definition qs_tddfpt2_types.F:110
task_list_types::task_list_type
Definition task_list_types.F:58
xtb_types::xtb_atom_type
Definition xtb_types.F:42