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kg_correction.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Routines for a Kim-Gordon-like partitioning into molecular subunits
10!> \par History
11!> 2012.06 created [Martin Haeufel]
12!> \author Martin Haeufel and Florian Schiffmann
13! **************************************************************************************************
14MODULE kg_correction
15 USE atomic_kind_types, ONLY: atomic_kind_type
16 USE cp_control_types, ONLY: dft_control_type
17 USE cp_dbcsr_api, ONLY: dbcsr_add,&
18 dbcsr_p_type
19 USE cp_dbcsr_contrib, ONLY: dbcsr_dot
20 USE cp_log_handling, ONLY: cp_get_default_logger,&
21 cp_logger_get_default_unit_nr,&
22 cp_logger_type
23 USE ec_methods, ONLY: create_kernel
24 USE input_constants, ONLY: kg_tnadd_atomic,&
25 kg_tnadd_embed,&
26 kg_tnadd_embed_ri,&
27 kg_tnadd_none
28 USE input_section_types, ONLY: section_vals_get,&
29 section_vals_get_subs_vals,&
30 section_vals_type
31 USE kg_environment_types, ONLY: kg_environment_type
32 USE kinds, ONLY: dp
33 USE lri_environment_methods, ONLY: calculate_lri_densities,&
34 lri_kg_rho_update
35 USE lri_environment_types, ONLY: lri_density_type,&
36 lri_environment_type,&
37 lri_kind_type
38 USE lri_forces, ONLY: calculate_lri_forces
39 USE lri_ks_methods, ONLY: calculate_lri_ks_matrix
40 USE message_passing, ONLY: mp_para_env_type
41 USE pw_env_types, ONLY: pw_env_get,&
42 pw_env_type
43 USE pw_methods, ONLY: pw_integral_ab,&
44 pw_scale
45 USE pw_pool_types, ONLY: pw_pool_type
46 USE pw_types, ONLY: pw_c1d_gs_type,&
47 pw_r3d_rs_type
48 USE qs_environment_types, ONLY: get_qs_env,&
49 qs_environment_type
50 USE qs_integrate_potential, ONLY: integrate_v_rspace,&
51 integrate_v_rspace_one_center
52 USE qs_ks_types, ONLY: qs_ks_env_type
53 USE qs_rho_methods, ONLY: qs_rho_rebuild,&
54 qs_rho_update_rho
55 USE qs_rho_types, ONLY: qs_rho_create,&
56 qs_rho_get,&
57 qs_rho_release,&
58 qs_rho_set,&
59 qs_rho_type,&
60 qs_rho_unset_rho_ao
61 USE qs_vxc, ONLY: qs_vxc_create
62 USE virial_types, ONLY: virial_type
63 USE xc, ONLY: xc_uses_kinetic_energy_density
64#include "./base/base_uses.f90"
65
66 IMPLICIT NONE
67
68 PRIVATE
69
70 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'kg_correction'
71
72 PUBLIC :: kg_ekin_subset
73
74CONTAINS
75
76! **************************************************************************************************
77!> \brief Calculates the subsystem Hohenberg-Kohn kinetic energy and the forces
78!> \param qs_env ...
79!> \param ks_matrix ...
80!> \param ekin_mol ...
81!> \param calc_force ...
82!> \param do_kernel Contribution of kinetic energy functional to kernel in response calculation
83!> \param pmat_ext Response density used to fold 2nd deriv or to integrate kinetic energy functional
84!> \par History
85!> 2012.06 created [Martin Haeufel]
86!> 2014.01 added atomic potential option [JGH]
87!> 2020.01 Added KG contribution to linear response [fbelle]
88!> \author Martin Haeufel and Florian Schiffmann
89! **************************************************************************************************
90 SUBROUTINE kg_ekin_subset(qs_env, ks_matrix, ekin_mol, calc_force, do_kernel, pmat_ext)
91 TYPE(qs_environment_type), POINTER :: qs_env
92 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_matrix
93 REAL(kind=dp), INTENT(out) :: ekin_mol
94 LOGICAL, INTENT(IN) :: calc_force, do_kernel
95 TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
96 POINTER :: pmat_ext
97
98 LOGICAL :: lrigpw
99 TYPE(dft_control_type), POINTER :: dft_control
100 TYPE(kg_environment_type), POINTER :: kg_env
101
102 CALL get_qs_env(qs_env, kg_env=kg_env, dft_control=dft_control)
103 lrigpw = dft_control%qs_control%lrigpw
104 IF ((kg_env%tnadd_method == kg_tnadd_embed_ri .OR. &
105 (kg_env%tnadd_method == kg_tnadd_embed .AND. lrigpw)) .AND. &
106 kg_uses_kinetic_energy_density(kg_env, dft_control%lsd)) THEN
107 cpabort("KG LRI/RI embedding with meta-kinetic energy functionals not implemented")
108 END IF
109 IF (kg_env%tnadd_method == kg_tnadd_embed) THEN
110 IF (lrigpw) THEN
111 CALL kg_ekin_embed_lri(qs_env, kg_env, ks_matrix, ekin_mol, calc_force)
112 ELSE
113 CALL kg_ekin_embed(qs_env, kg_env, ks_matrix, ekin_mol, calc_force, &
114 do_kernel, pmat_ext)
115 END IF
116 ELSE IF (kg_env%tnadd_method == kg_tnadd_embed_ri) THEN
117 CALL kg_ekin_ri_embed(qs_env, kg_env, ks_matrix, ekin_mol, calc_force, &
118 do_kernel, pmat_ext)
119 ELSE IF (kg_env%tnadd_method == kg_tnadd_atomic) THEN
120 CALL kg_ekin_atomic(qs_env, ks_matrix, ekin_mol)
121 ELSE IF (kg_env%tnadd_method == kg_tnadd_none) THEN
122 ekin_mol = 0.0_dp
123 ELSE
124 cpabort("Unknown KG embedding method")
125 END IF
126
127 END SUBROUTINE kg_ekin_subset
128
129! **************************************************************************************************
130!> \brief Returns whether the KG XC section needs the kinetic energy density.
131!> \param kg_env Kim-Gordon environment
132!> \param lsd spin-polarized calculation flag
133!> \return ...
134! **************************************************************************************************
135 FUNCTION kg_uses_kinetic_energy_density(kg_env, lsd) RESULT(res)
136 TYPE(kg_environment_type), POINTER :: kg_env
137 LOGICAL, INTENT(IN) :: lsd
138 LOGICAL :: res
139
140 LOGICAL :: explicit
141 TYPE(section_vals_type), POINTER :: xc_fun_section
142
143 res = .false.
144 IF (.NOT. ASSOCIATED(kg_env%xc_section_kg)) RETURN
145
146 xc_fun_section => section_vals_get_subs_vals(kg_env%xc_section_kg, "XC_FUNCTIONAL")
147 CALL section_vals_get(xc_fun_section, explicit=explicit)
148 IF (explicit) res = xc_uses_kinetic_energy_density(xc_fun_section, lsd)
149
150 END FUNCTION kg_uses_kinetic_energy_density
151
152! **************************************************************************************************
153!> \brief ...
154!> \param qs_env ...
155!> \param kg_env ...
156!> \param ks_matrix ...
157!> \param ekin_mol ...
158!> \param calc_force ...
159!> \param do_kernel Contribution of kinetic energy functional to kernel in response calculation
160!> \param pmat_ext Response density used to fold 2nd deriv or to integrate kinetic energy functional
161! **************************************************************************************************
162 SUBROUTINE kg_ekin_embed(qs_env, kg_env, ks_matrix, ekin_mol, calc_force, do_kernel, pmat_ext)
163 TYPE(qs_environment_type), POINTER :: qs_env
164 TYPE(kg_environment_type), POINTER :: kg_env
165 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_matrix
166 REAL(kind=dp), INTENT(out) :: ekin_mol
167 LOGICAL, INTENT(IN) :: calc_force, do_kernel
168 TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
169 POINTER :: pmat_ext
170
171 CHARACTER(LEN=*), PARAMETER :: routinen = 'kg_ekin_embed'
172
173 CHARACTER(LEN=10) :: basis_type
174 INTEGER :: handle, iounit, ispin, isub, nspins
175 LOGICAL :: gapw, gapw_xc, use_gapw_soft, use_virial
176 REAL(kind=dp) :: alpha, ekin_imol
177 REAL(kind=dp), DIMENSION(3, 3) :: xcvirial
178 TYPE(cp_logger_type), POINTER :: logger
179 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: density_matrix
180 TYPE(dft_control_type), POINTER :: dft_control
181 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho1_g
182 TYPE(pw_env_type), POINTER :: pw_env
183 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
184 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho1_r, rho_r, tau1_r, vxc_rho, vxc_tau
185 TYPE(qs_ks_env_type), POINTER :: ks_env
186 TYPE(qs_rho_type), POINTER :: old_rho, rho1, rho1_use, rho1_xc, &
187 rho_struct, rho_use, rho_xc
188 TYPE(section_vals_type), POINTER :: xc_section
189 TYPE(virial_type), POINTER :: virial
190
191 CALL timeset(routinen, handle)
192
193 logger => cp_get_default_logger()
194 iounit = cp_logger_get_default_unit_nr(logger)
195
196 NULLIFY (ks_env, dft_control, old_rho, pw_env, rho1_use, rho1_xc, rho_struct, &
197 rho_use, rho_xc, virial, vxc_rho, vxc_tau)
198
199 CALL get_qs_env(qs_env, &
200 ks_env=ks_env, &
201 rho=old_rho, &
202 dft_control=dft_control, &
203 virial=virial, &
204 pw_env=pw_env)
205 nspins = dft_control%nspins
206 gapw = dft_control%qs_control%gapw
207 gapw_xc = dft_control%qs_control%gapw_xc
208 use_gapw_soft = gapw .OR. gapw_xc
209 IF (use_gapw_soft) THEN
210 basis_type = "ORB_SOFT"
211 ELSE
212 basis_type = "ORB"
213 END IF
214 use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
215 use_virial = use_virial .AND. calc_force
216
217 ! Kernel potential in response calculation (no forces calculated at this point)
218 ! requires spin-factor
219 ! alpha = 2 closed-shell
220 ! alpha = 1 open-shell
221 alpha = 1.0_dp
222 IF (do_kernel .AND. .NOT. calc_force .AND. nspins == 1) alpha = 2.0_dp
223
224 NULLIFY (auxbas_pw_pool)
225 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
226
227 ! get the density matrix
228 CALL qs_rho_get(old_rho, rho_ao=density_matrix)
229 ! allocate and initialize the density
230 ALLOCATE (rho_struct)
231 CALL qs_rho_create(rho_struct)
232 ! set the density matrix to the blocked matrix
233 CALL qs_rho_set(rho_struct, rho_ao=density_matrix) ! blocked_matrix
234 CALL qs_rho_rebuild(rho_struct, qs_env, rebuild_ao=.false., rebuild_grids=.true.)
235 IF (gapw_xc) THEN
236 ALLOCATE (rho_xc)
237 CALL qs_rho_create(rho_xc)
238 CALL qs_rho_rebuild(rho_xc, qs_env, rebuild_ao=.true., rebuild_grids=.true.)
239 END IF
240 ! full density kinetic energy term
241 IF (gapw_xc) THEN
242 CALL qs_rho_update_rho(rho_struct, qs_env, rho_xc_external=rho_xc)
243 rho_use => rho_xc
244 ELSE
245 CALL qs_rho_update_rho(rho_struct, qs_env)
246 rho_use => rho_struct
247 END IF
248 ! get blocked density that has been put on grid
249 CALL qs_rho_get(rho_use, rho_r=rho_r)
250
251 ! If external density associated then it is needed either for
252 ! 1) folding of second derivative while partially integrating, or
253 ! 2) integration of response forces
254 NULLIFY (rho1)
255 IF (PRESENT(pmat_ext)) THEN
256 ALLOCATE (rho1)
257 CALL qs_rho_create(rho1)
258 CALL qs_rho_set(rho1, rho_ao=pmat_ext)
259 CALL qs_rho_rebuild(rho1, qs_env, rebuild_ao=.false., rebuild_grids=.true.)
260 IF (gapw_xc) THEN
261 ALLOCATE (rho1_xc)
262 CALL qs_rho_create(rho1_xc)
263 CALL qs_rho_rebuild(rho1_xc, qs_env, rebuild_ao=.true., rebuild_grids=.true.)
264 CALL qs_rho_update_rho(rho1, qs_env, rho_xc_external=rho1_xc)
265 rho1_use => rho1_xc
266 ELSE
267 CALL qs_rho_update_rho(rho1, qs_env)
268 rho1_use => rho1
269 END IF
270 END IF
271
272 ! XC-section pointing to kinetic energy functional in KG environment
273 NULLIFY (xc_section)
274 xc_section => kg_env%xc_section_kg
275
276 ekin_imol = 0.0_dp
277
278 ! calculate xc potential or kernel
279 IF (do_kernel) THEN
280 ! derivation wrt to rho_struct and evaluation at rho_struct
281 IF (use_virial) virial%pv_xc = 0.0_dp
282 CALL qs_rho_get(rho1_use, rho_r=rho1_r, rho_g=rho1_g, tau_r=tau1_r)
283 CALL create_kernel(qs_env, &
284 vxc=vxc_rho, &
285 vxc_tau=vxc_tau, &
286 rho=rho_use, &
287 rho1_r=rho1_r, &
288 rho1_g=rho1_g, &
289 tau1_r=tau1_r, &
290 xc_section=xc_section, &
291 compute_virial=use_virial, &
292 virial_xc=virial%pv_xc)
293 ELSE
294 CALL qs_vxc_create(ks_env=ks_env, &
295 rho_struct=rho_use, &
296 xc_section=xc_section, &
297 vxc_rho=vxc_rho, &
298 vxc_tau=vxc_tau, &
299 exc=ekin_imol)
300 END IF
301
302 ! Integrate xc-potential with external density for outer response forces
303 IF (PRESENT(pmat_ext) .AND. .NOT. do_kernel) THEN
304 CALL qs_rho_get(rho1, rho_ao=density_matrix)
305 CALL qs_rho_get(rho1_use, rho_r=rho1_r, tau_r=tau1_r)
306 ! Direct volume term of virial
307 ! xc-potential is unscaled
308 IF (use_virial) THEN
309 ekin_imol = 0.0_dp
310 DO ispin = 1, nspins
311 ekin_imol = ekin_imol + pw_integral_ab(rho1_r(ispin), vxc_rho(ispin))
312 IF (ASSOCIATED(vxc_tau)) THEN
313 ekin_imol = ekin_imol + pw_integral_ab(tau1_r(ispin), vxc_tau(ispin))
314 END IF
315 END DO
316 END IF
317 END IF
318
319 DO ispin = 1, nspins
320 CALL pw_scale(vxc_rho(ispin), alpha*vxc_rho(ispin)%pw_grid%dvol)
321 END DO
322
323 DO ispin = 1, nspins
324 CALL integrate_v_rspace(v_rspace=vxc_rho(ispin), &
325 pmat=density_matrix(ispin), hmat=ks_matrix(ispin), &
326 qs_env=qs_env, calculate_forces=calc_force, gapw=use_gapw_soft)
327 CALL auxbas_pw_pool%give_back_pw(vxc_rho(ispin))
328 IF (ASSOCIATED(vxc_tau)) THEN
329 CALL pw_scale(vxc_tau(ispin), alpha*vxc_tau(ispin)%pw_grid%dvol)
330 CALL integrate_v_rspace(v_rspace=vxc_tau(ispin), &
331 pmat=density_matrix(ispin), hmat=ks_matrix(ispin), &
332 qs_env=qs_env, compute_tau=.true., &
333 calculate_forces=calc_force, gapw=use_gapw_soft)
334 CALL auxbas_pw_pool%give_back_pw(vxc_tau(ispin))
335 END IF
336 END DO
337 DEALLOCATE (vxc_rho)
338 IF (ASSOCIATED(vxc_tau)) DEALLOCATE (vxc_tau)
339 ekin_mol = -ekin_imol
340 xcvirial(1:3, 1:3) = 0.0_dp
341 IF (use_virial) THEN
342 xcvirial(1:3, 1:3) = xcvirial(1:3, 1:3) - virial%pv_xc(1:3, 1:3)
343 END IF
344
345 ! loop over all subsets
346 DO isub = 1, kg_env%nsubsets
347 ! calculate the densities for the given blocked density matrix
348 ! pass the subset task_list
349 IF (gapw_xc) THEN
350 CALL qs_rho_update_rho(rho_struct, qs_env, rho_xc_external=rho_xc, &
351 task_list_external=kg_env%subset(isub)%task_list, &
352 task_list_external_soft=kg_env%subset(isub)%task_list)
353 rho_use => rho_xc
354 ELSE
355 CALL qs_rho_update_rho(rho_struct, qs_env, &
356 task_list_external=kg_env%subset(isub)%task_list)
357 rho_use => rho_struct
358 END IF
359 ! Same for external (response) density if present
360 IF (PRESENT(pmat_ext)) THEN
361 IF (gapw_xc) THEN
362 CALL qs_rho_update_rho(rho1, qs_env, rho_xc_external=rho1_xc, &
363 task_list_external=kg_env%subset(isub)%task_list, &
364 task_list_external_soft=kg_env%subset(isub)%task_list)
365 rho1_use => rho1_xc
366 ELSE
367 CALL qs_rho_update_rho(rho1, qs_env, &
368 task_list_external=kg_env%subset(isub)%task_list)
369 rho1_use => rho1
370 END IF
371 END IF
372
373 ekin_imol = 0.0_dp
374 NULLIFY (vxc_rho, vxc_tau)
375
376 ! calculate Hohenberg-Kohn kinetic energy of the density
377 ! corresponding to the remaining molecular block(s)
378 ! info per block in rho_struct now
379
380 ! calculate xc-potential or kernel
381 IF (do_kernel) THEN
382 IF (use_virial) virial%pv_xc = 0.0_dp
383 CALL qs_rho_get(rho1_use, rho_r=rho1_r, rho_g=rho1_g, tau_r=tau1_r)
384 CALL create_kernel(qs_env, &
385 vxc=vxc_rho, &
386 vxc_tau=vxc_tau, &
387 rho=rho_use, &
388 rho1_r=rho1_r, &
389 rho1_g=rho1_g, &
390 tau1_r=tau1_r, &
391 xc_section=xc_section, &
392 compute_virial=use_virial, &
393 virial_xc=virial%pv_xc)
394 ELSE
395 CALL qs_vxc_create(ks_env=ks_env, &
396 rho_struct=rho_use, &
397 xc_section=xc_section, &
398 vxc_rho=vxc_rho, &
399 vxc_tau=vxc_tau, &
400 exc=ekin_imol)
401 END IF
402
403 ! Integrate with response density for outer response forces
404 IF (PRESENT(pmat_ext) .AND. .NOT. do_kernel) THEN
405 CALL qs_rho_get(rho1, rho_ao=density_matrix)
406 CALL qs_rho_get(rho1_use, rho_r=rho1_r, tau_r=tau1_r)
407 ! Direct volume term of virial
408 ! xc-potential is unscaled
409 IF (use_virial) THEN
410 ekin_imol = 0.0_dp
411 DO ispin = 1, nspins
412 ekin_imol = ekin_imol + pw_integral_ab(rho1_r(ispin), vxc_rho(ispin))
413 IF (ASSOCIATED(vxc_tau)) THEN
414 ekin_imol = ekin_imol + pw_integral_ab(tau1_r(ispin), vxc_tau(ispin))
415 END IF
416 END DO
417 END IF
418 END IF
419
420 DO ispin = 1, nspins
421 CALL pw_scale(vxc_rho(ispin), -alpha*vxc_rho(ispin)%pw_grid%dvol)
422
423 CALL integrate_v_rspace(v_rspace=vxc_rho(ispin), &
424 pmat=density_matrix(ispin), &
425 hmat=ks_matrix(ispin), &
426 qs_env=qs_env, &
427 calculate_forces=calc_force, &
428 basis_type=basis_type, &
429 task_list_external=kg_env%subset(isub)%task_list)
430 ! clean up vxc_rho
431 CALL auxbas_pw_pool%give_back_pw(vxc_rho(ispin))
432 IF (ASSOCIATED(vxc_tau)) THEN
433 CALL pw_scale(vxc_tau(ispin), -alpha*vxc_tau(ispin)%pw_grid%dvol)
434 CALL integrate_v_rspace(v_rspace=vxc_tau(ispin), &
435 pmat=density_matrix(ispin), &
436 hmat=ks_matrix(ispin), &
437 qs_env=qs_env, &
438 compute_tau=.true., &
439 calculate_forces=calc_force, &
440 basis_type=basis_type, &
441 task_list_external=kg_env%subset(isub)%task_list)
442 ! clean up vxc_rho
443 CALL auxbas_pw_pool%give_back_pw(vxc_tau(ispin))
444 END IF
445 END DO
446 DEALLOCATE (vxc_rho)
447 IF (ASSOCIATED(vxc_tau)) DEALLOCATE (vxc_tau)
448
449 ekin_mol = ekin_mol + ekin_imol
450
451 IF (use_virial) THEN
452 xcvirial(1:3, 1:3) = xcvirial(1:3, 1:3) + virial%pv_xc(1:3, 1:3)
453 END IF
454
455 END DO
456
457 IF (use_virial) THEN
458 virial%pv_xc(1:3, 1:3) = xcvirial(1:3, 1:3)
459 END IF
460
461 ! clean up rho_struct
462 CALL qs_rho_unset_rho_ao(rho_struct)
463 CALL qs_rho_release(rho_struct)
464 DEALLOCATE (rho_struct)
465 IF (ASSOCIATED(rho_xc)) THEN
466 CALL qs_rho_release(rho_xc)
467 DEALLOCATE (rho_xc)
468 END IF
469 IF (PRESENT(pmat_ext)) THEN
470 CALL qs_rho_unset_rho_ao(rho1)
471 CALL qs_rho_release(rho1)
472 DEALLOCATE (rho1)
473 IF (ASSOCIATED(rho1_xc)) THEN
474 CALL qs_rho_release(rho1_xc)
475 DEALLOCATE (rho1_xc)
476 END IF
477 END IF
478
479 CALL timestop(handle)
480
481 END SUBROUTINE kg_ekin_embed
482
483! **************************************************************************************************
484!> \brief ...
485!> \param qs_env ...
486!> \param kg_env ...
487!> \param ks_matrix ...
488!> \param ekin_mol ...
489!> \param calc_force ...
490! **************************************************************************************************
491 SUBROUTINE kg_ekin_embed_lri(qs_env, kg_env, ks_matrix, ekin_mol, calc_force)
492 TYPE(qs_environment_type), POINTER :: qs_env
493 TYPE(kg_environment_type), POINTER :: kg_env
494 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_matrix
495 REAL(kind=dp), INTENT(out) :: ekin_mol
496 LOGICAL :: calc_force
497
498 CHARACTER(LEN=*), PARAMETER :: routinen = 'kg_ekin_embed_lri'
499
500 INTEGER :: color, handle, iatom, ikind, imol, &
501 ispin, isub, natom, nkind, nspins
502 INTEGER, ALLOCATABLE, DIMENSION(:) :: atomlist
503 LOGICAL :: use_virial
504 REAL(kind=dp) :: ekin_imol
505 REAL(kind=dp), DIMENSION(3, 3) :: xcvirial
506 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
507 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: density_matrix, ksmat
508 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: pmat
509 TYPE(dft_control_type), POINTER :: dft_control
510 TYPE(lri_density_type), POINTER :: lri_density
511 TYPE(lri_environment_type), POINTER :: lri_env
512 TYPE(lri_kind_type), DIMENSION(:), POINTER :: lri_v_int
513 TYPE(mp_para_env_type), POINTER :: para_env
514 TYPE(pw_env_type), POINTER :: pw_env
515 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
516 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: vxc_rho, vxc_tau
517 TYPE(qs_ks_env_type), POINTER :: ks_env
518 TYPE(qs_rho_type), POINTER :: old_rho, rho_struct
519 TYPE(virial_type), POINTER :: virial
520
521 CALL timeset(routinen, handle)
522
523 NULLIFY (vxc_rho, vxc_tau, old_rho, rho_struct, ks_env)
524
525 CALL get_qs_env(qs_env, dft_control=dft_control)
526
527 ! get set of molecules, natom, dft_control, pw_env
528 CALL get_qs_env(qs_env, &
529 ks_env=ks_env, &
530 rho=old_rho, &
531 natom=natom, &
532 dft_control=dft_control, &
533 virial=virial, &
534 para_env=para_env, &
535 pw_env=pw_env)
536
537 nspins = dft_control%nspins
538 use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
539 use_virial = use_virial .AND. calc_force
540
541 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
542
543 ! get the density matrix
544 CALL qs_rho_get(old_rho, rho_ao=density_matrix)
545 ! allocate and initialize the density
546 ALLOCATE (rho_struct)
547 CALL qs_rho_create(rho_struct)
548 ! set the density matrix to the blocked matrix
549 CALL qs_rho_set(rho_struct, rho_ao=density_matrix) ! blocked_matrix
550 CALL qs_rho_rebuild(rho_struct, qs_env, rebuild_ao=.false., rebuild_grids=.true.)
551
552 CALL get_qs_env(qs_env, lri_env=lri_env, lri_density=lri_density, nkind=nkind)
553 IF (lri_env%exact_1c_terms) THEN
554 cpabort(" KG with LRI and exact one-center terms not implemented")
555 END IF
556 ALLOCATE (atomlist(natom))
557 DO ispin = 1, nspins
558 lri_v_int => lri_density%lri_coefs(ispin)%lri_kinds
559 DO ikind = 1, nkind
560 lri_v_int(ikind)%v_int = 0.0_dp
561 IF (calc_force) THEN
562 lri_v_int(ikind)%v_dadr = 0.0_dp
563 lri_v_int(ikind)%v_dfdr = 0.0_dp
564 END IF
565 END DO
566 END DO
567
568 ! full density kinetic energy term
569 atomlist = 1
570 CALL lri_kg_rho_update(rho_struct, qs_env, lri_env, lri_density, atomlist)
571 ekin_imol = 0.0_dp
572 CALL qs_vxc_create(ks_env=ks_env, rho_struct=rho_struct, xc_section=kg_env%xc_section_kg, &
573 vxc_rho=vxc_rho, vxc_tau=vxc_tau, exc=ekin_imol)
574 IF (ASSOCIATED(vxc_tau)) THEN
575 cpabort(" KG with meta-kinetic energy functionals not implemented")
576 END IF
577 DO ispin = 1, nspins
578 CALL pw_scale(vxc_rho(ispin), vxc_rho(ispin)%pw_grid%dvol)
579 lri_v_int => lri_density%lri_coefs(ispin)%lri_kinds
580 CALL integrate_v_rspace_one_center(vxc_rho(ispin), qs_env, lri_v_int, calc_force, "LRI_AUX")
581 CALL auxbas_pw_pool%give_back_pw(vxc_rho(ispin))
582 END DO
583 DEALLOCATE (vxc_rho)
584 ekin_mol = -ekin_imol
585 xcvirial(1:3, 1:3) = 0.0_dp
586 IF (use_virial) xcvirial(1:3, 1:3) = xcvirial(1:3, 1:3) - virial%pv_xc(1:3, 1:3)
587
588 ! loop over all subsets
589 DO isub = 1, kg_env%nsubsets
590 atomlist = 0
591 DO iatom = 1, natom
592 imol = kg_env%atom_to_molecule(iatom)
593 color = kg_env%subset_of_mol(imol)
594 IF (color == isub) atomlist(iatom) = 1
595 END DO
596 CALL lri_kg_rho_update(rho_struct, qs_env, lri_env, lri_density, atomlist)
597
598 ekin_imol = 0.0_dp
599 ! calc Hohenberg-Kohn kin. energy of the density corresp. to the remaining molecular block(s)
600 CALL qs_vxc_create(ks_env=ks_env, rho_struct=rho_struct, xc_section=kg_env%xc_section_kg, &
601 vxc_rho=vxc_rho, vxc_tau=vxc_tau, exc=ekin_imol)
602 ekin_mol = ekin_mol + ekin_imol
603
604 DO ispin = 1, nspins
605 CALL pw_scale(vxc_rho(ispin), -vxc_rho(ispin)%pw_grid%dvol)
606 lri_v_int => lri_density%lri_coefs(ispin)%lri_kinds
607 CALL integrate_v_rspace_one_center(vxc_rho(ispin), qs_env, &
608 lri_v_int, calc_force, &
609 "LRI_AUX", atomlist=atomlist)
610 ! clean up vxc_rho
611 CALL auxbas_pw_pool%give_back_pw(vxc_rho(ispin))
612 END DO
613 DEALLOCATE (vxc_rho)
614
615 IF (use_virial) THEN
616 xcvirial(1:3, 1:3) = xcvirial(1:3, 1:3) + virial%pv_xc(1:3, 1:3)
617 END IF
618
619 END DO
620
621 IF (use_virial) THEN
622 virial%pv_xc(1:3, 1:3) = xcvirial(1:3, 1:3)
623 END IF
624
625 CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set)
626 ALLOCATE (ksmat(1))
627 DO ispin = 1, nspins
628 lri_v_int => lri_density%lri_coefs(ispin)%lri_kinds
629 DO ikind = 1, nkind
630 CALL para_env%sum(lri_v_int(ikind)%v_int)
631 END DO
632 ksmat(1)%matrix => ks_matrix(ispin)%matrix
633 CALL calculate_lri_ks_matrix(lri_env, lri_v_int, ksmat, atomic_kind_set)
634 END DO
635 IF (calc_force) THEN
636 pmat(1:nspins, 1:1) => density_matrix(1:nspins)
637 CALL calculate_lri_forces(lri_env, lri_density, qs_env, pmat, atomic_kind_set)
638 END IF
639 DEALLOCATE (atomlist, ksmat)
640
641 ! clean up rho_struct
642 CALL qs_rho_unset_rho_ao(rho_struct)
643 CALL qs_rho_release(rho_struct)
644 DEALLOCATE (rho_struct)
645
646 CALL timestop(handle)
647
648 END SUBROUTINE kg_ekin_embed_lri
649
650! **************************************************************************************************
651!> \brief ...
652!> \param qs_env ...
653!> \param kg_env ...
654!> \param ks_matrix ...
655!> \param ekin_mol ...
656!> \param calc_force ...
657!> \param do_kernel Contribution of kinetic energy functional to kernel in response calculation
658!> \param pmat_ext Response density used to fold 2nd deriv or to integrate kinetic energy functional
659! **************************************************************************************************
660 SUBROUTINE kg_ekin_ri_embed(qs_env, kg_env, ks_matrix, ekin_mol, calc_force, &
661 do_kernel, pmat_ext)
662 TYPE(qs_environment_type), POINTER :: qs_env
663 TYPE(kg_environment_type), POINTER :: kg_env
664 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_matrix
665 REAL(kind=dp), INTENT(out) :: ekin_mol
666 LOGICAL :: calc_force, do_kernel
667 TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
668 POINTER :: pmat_ext
669
670 CHARACTER(LEN=*), PARAMETER :: routinen = 'kg_ekin_ri_embed'
671
672 INTEGER :: color, handle, iatom, ikind, imol, &
673 iounit, ispin, isub, natom, nkind, &
674 nspins
675 INTEGER, ALLOCATABLE, DIMENSION(:) :: atomlist
676 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index
677 LOGICAL :: use_virial
678 REAL(kind=dp) :: alpha, ekin_imol
679 REAL(kind=dp), DIMENSION(3, 3) :: xcvirial
680 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
681 TYPE(cp_logger_type), POINTER :: logger
682 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: density_matrix, ksmat
683 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: pmat
684 TYPE(dft_control_type), POINTER :: dft_control
685 TYPE(lri_density_type), POINTER :: lri_density, lri_rho1
686 TYPE(lri_environment_type), POINTER :: lri_env, lri_env1
687 TYPE(lri_kind_type), DIMENSION(:), POINTER :: lri_v_int
688 TYPE(mp_para_env_type), POINTER :: para_env
689 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho1_g
690 TYPE(pw_env_type), POINTER :: pw_env
691 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
692 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho1_r, tau1_r, vxc_rho, vxc_tau
693 TYPE(qs_ks_env_type), POINTER :: ks_env
694 TYPE(qs_rho_type), POINTER :: rho, rho1, rho_struct
695 TYPE(section_vals_type), POINTER :: xc_section
696 TYPE(virial_type), POINTER :: virial
697
698 CALL timeset(routinen, handle)
699
700 logger => cp_get_default_logger()
701 iounit = cp_logger_get_default_unit_nr(logger)
702
703 CALL get_qs_env(qs_env, &
704 ks_env=ks_env, &
705 rho=rho, &
706 natom=natom, &
707 nkind=nkind, &
708 dft_control=dft_control, &
709 virial=virial, &
710 para_env=para_env, &
711 pw_env=pw_env)
712
713 nspins = dft_control%nspins
714 use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
715 use_virial = use_virial .AND. calc_force
716
717 ! Kernel potential in response calculation (no forces calculated at this point)
718 ! requires spin-factor
719 ! alpha = 2 closed-shell
720 ! alpha = 1 open-shell
721 alpha = 1.0_dp
722 IF (do_kernel .AND. .NOT. calc_force .AND. nspins == 1) alpha = 2.0_dp
723
724 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
725
726 ! get the density matrix
727 CALL qs_rho_get(rho, rho_ao=density_matrix)
728 ! allocate and initialize the density
729 NULLIFY (rho_struct)
730 ALLOCATE (rho_struct)
731 CALL qs_rho_create(rho_struct)
732 ! set the density matrix to the blocked matrix
733 CALL qs_rho_set(rho_struct, rho_ao=density_matrix)
734 CALL qs_rho_rebuild(rho_struct, qs_env, rebuild_ao=.false., rebuild_grids=.true.)
735
736 CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set)
737 ALLOCATE (cell_to_index(1, 1, 1))
738 cell_to_index(1, 1, 1) = 1
739 lri_env => kg_env%lri_env
740 lri_density => kg_env%lri_density
741
742 NULLIFY (pmat)
743 ALLOCATE (pmat(nspins, 1))
744 DO ispin = 1, nspins
745 pmat(ispin, 1)%matrix => density_matrix(ispin)%matrix
746 END DO
747 CALL calculate_lri_densities(lri_env, lri_density, qs_env, pmat, cell_to_index, &
748 rho_struct, atomic_kind_set, para_env, response_density=.false.)
749 kg_env%lri_density => lri_density
750
751 DEALLOCATE (pmat)
752
753 IF (PRESENT(pmat_ext)) THEN
754 ! If external density associated then it is needed either for
755 ! 1) folding of second derivative while partially integrating, or
756 ! 2) integration of response forces
757 NULLIFY (rho1)
758 ALLOCATE (rho1)
759 CALL qs_rho_create(rho1)
760 CALL qs_rho_set(rho1, rho_ao=pmat_ext)
761 CALL qs_rho_rebuild(rho1, qs_env, rebuild_ao=.false., rebuild_grids=.true.)
762
763 lri_env1 => kg_env%lri_env1
764 lri_rho1 => kg_env%lri_rho1
765 ! calculate external density as LRI-densities
766 NULLIFY (pmat)
767 ALLOCATE (pmat(nspins, 1))
768 DO ispin = 1, nspins
769 pmat(ispin, 1)%matrix => pmat_ext(ispin)%matrix
770 END DO
771 CALL calculate_lri_densities(lri_env1, lri_rho1, qs_env, pmat, cell_to_index, &
772 rho1, atomic_kind_set, para_env, response_density=.false.)
773 kg_env%lri_rho1 => lri_rho1
774 DEALLOCATE (pmat)
775
776 END IF
777
778 ! XC-section pointing to kinetic energy functional in KG environment
779 NULLIFY (xc_section)
780 xc_section => kg_env%xc_section_kg
781
782 ! full density kinetic energy term
783 ekin_imol = 0.0_dp
784 NULLIFY (vxc_rho, vxc_tau)
785
786 ! calculate xc potential or kernel
787 IF (do_kernel) THEN
788 ! kernel total
789 ! derivation wrt to rho_struct and evaluation at rho_struct
790 CALL qs_rho_get(rho1, rho_r=rho1_r, rho_g=rho1_g, tau_r=tau1_r)
791 CALL create_kernel(qs_env, &
792 vxc=vxc_rho, &
793 vxc_tau=vxc_tau, &
794 rho=rho_struct, &
795 rho1_r=rho1_r, &
796 rho1_g=rho1_g, &
797 tau1_r=tau1_r, &
798 xc_section=xc_section)
799 ELSE
800 ! vxc total
801 CALL qs_vxc_create(ks_env=ks_env, &
802 rho_struct=rho_struct, &
803 xc_section=xc_section, &
804 vxc_rho=vxc_rho, &
805 vxc_tau=vxc_tau, &
806 exc=ekin_imol)
807
808 END IF
809
810 IF (ASSOCIATED(vxc_tau)) THEN
811 cpabort(" KG with meta-kinetic energy functionals not implemented")
812 END IF
813
814 DO ispin = 1, nspins
815 CALL pw_scale(vxc_rho(ispin), alpha*vxc_rho(ispin)%pw_grid%dvol)
816
817 IF (PRESENT(pmat_ext) .AND. .NOT. do_kernel) THEN
818 ! int w/ pmat_ext
819 lri_v_int => lri_rho1%lri_coefs(ispin)%lri_kinds
820 ELSE
821 ! int w/ rho_ao
822 lri_v_int => lri_density%lri_coefs(ispin)%lri_kinds
823 END IF
824 CALL integrate_v_rspace_one_center(vxc_rho(ispin), qs_env, lri_v_int, calc_force, "LRI_AUX")
825 CALL auxbas_pw_pool%give_back_pw(vxc_rho(ispin))
826 END DO
827
828 DEALLOCATE (vxc_rho)
829 ekin_mol = -ekin_imol
830 xcvirial(1:3, 1:3) = 0.0_dp
831 IF (use_virial) xcvirial(1:3, 1:3) = xcvirial(1:3, 1:3) - virial%pv_xc(1:3, 1:3)
832
833 ! loop over all subsets
834 ALLOCATE (atomlist(natom))
835 DO isub = 1, kg_env%nsubsets
836 atomlist = 0
837 DO iatom = 1, natom
838 imol = kg_env%atom_to_molecule(iatom)
839 color = kg_env%subset_of_mol(imol)
840 IF (color == isub) atomlist(iatom) = 1
841 END DO
842 ! update ground-state density
843 CALL lri_kg_rho_update(rho_struct, qs_env, lri_env, lri_density, atomlist)
844
845 ! Same for external (response) density if present
846 IF (PRESENT(pmat_ext)) THEN
847 ! update response density
848 CALL lri_kg_rho_update(rho1, qs_env, lri_env1, lri_rho1, atomlist)
849 END IF
850
851 ekin_imol = 0.0_dp
852 ! calc Hohenberg-Kohn kin. energy of the density corresp. to the remaining molecular block(s)
853 NULLIFY (vxc_rho, vxc_tau)
854
855 ! calculate xc potential or kernel
856 IF (do_kernel) THEN
857 ! subsys kernel
858 CALL qs_rho_get(rho1, rho_r=rho1_r, rho_g=rho1_g, tau_r=tau1_r)
859 CALL create_kernel(qs_env, &
860 vxc=vxc_rho, &
861 vxc_tau=vxc_tau, &
862 rho=rho_struct, &
863 rho1_r=rho1_r, &
864 rho1_g=rho1_g, &
865 tau1_r=tau1_r, &
866 xc_section=xc_section)
867 ELSE
868
869 ! subsys xc-potential
870 CALL qs_vxc_create(ks_env=ks_env, &
871 rho_struct=rho_struct, &
872 xc_section=xc_section, &
873 vxc_rho=vxc_rho, &
874 vxc_tau=vxc_tau, &
875 exc=ekin_imol)
876 END IF
877 ekin_mol = ekin_mol + ekin_imol
878
879 DO ispin = 1, nspins
880 CALL pw_scale(vxc_rho(ispin), -alpha*vxc_rho(ispin)%pw_grid%dvol)
881
882 IF (PRESENT(pmat_ext) .AND. .NOT. do_kernel) THEN
883 ! int w/ pmat_ext
884 lri_v_int => lri_rho1%lri_coefs(ispin)%lri_kinds
885 ELSE
886 ! int w/ rho_ao
887 lri_v_int => lri_density%lri_coefs(ispin)%lri_kinds
888 END IF
889
890 CALL integrate_v_rspace_one_center(vxc_rho(ispin), qs_env, &
891 lri_v_int, calc_force, &
892 "LRI_AUX", atomlist=atomlist)
893 ! clean up vxc_rho
894 CALL auxbas_pw_pool%give_back_pw(vxc_rho(ispin))
895 END DO
896 DEALLOCATE (vxc_rho)
897
898 IF (use_virial) THEN
899 xcvirial(1:3, 1:3) = xcvirial(1:3, 1:3) + virial%pv_xc(1:3, 1:3)
900 END IF
901
902 END DO
903
904 IF (use_virial) THEN
905 virial%pv_xc(1:3, 1:3) = xcvirial(1:3, 1:3)
906 END IF
907
908 ALLOCATE (ksmat(1))
909 DO ispin = 1, nspins
910 ksmat(1)%matrix => ks_matrix(ispin)%matrix
911 IF (PRESENT(pmat_ext) .AND. .NOT. do_kernel) THEN
912 ! KS int with rho_ext"
913 lri_v_int => lri_rho1%lri_coefs(ispin)%lri_kinds
914 DO ikind = 1, nkind
915 CALL para_env%sum(lri_v_int(ikind)%v_int)
916 END DO
917 CALL calculate_lri_ks_matrix(lri_env1, lri_v_int, ksmat, atomic_kind_set)
918 ELSE
919 ! KS int with rho_ao"
920 lri_v_int => lri_density%lri_coefs(ispin)%lri_kinds
921 DO ikind = 1, nkind
922 CALL para_env%sum(lri_v_int(ikind)%v_int)
923 END DO
924 CALL calculate_lri_ks_matrix(lri_env, lri_v_int, ksmat, atomic_kind_set)
925 END IF
926
927 END DO
928 IF (calc_force) THEN
929
930 NULLIFY (pmat)
931 ALLOCATE (pmat(nspins, 1))
932
933 IF (PRESENT(pmat_ext) .AND. .NOT. do_kernel) THEN
934 ! Forces with rho_ext
935 DO ispin = 1, nspins
936 pmat(ispin, 1)%matrix => pmat_ext(ispin)%matrix
937 END DO
938 CALL calculate_lri_forces(lri_env1, lri_rho1, qs_env, pmat, atomic_kind_set)
939 ELSE
940 ! Forces with rho_ao
941 DO ispin = 1, nspins
942 pmat(ispin, 1)%matrix => density_matrix(ispin)%matrix
943 END DO
944 CALL calculate_lri_forces(lri_env, lri_density, qs_env, pmat, atomic_kind_set)
945 END IF
946
947 DEALLOCATE (pmat)
948
949 END IF
950 DEALLOCATE (atomlist, ksmat)
951
952 ! clean up rho_struct
953 CALL qs_rho_unset_rho_ao(rho_struct)
954 CALL qs_rho_release(rho_struct)
955 DEALLOCATE (rho_struct)
956 IF (PRESENT(pmat_ext)) THEN
957 CALL qs_rho_unset_rho_ao(rho1)
958 CALL qs_rho_release(rho1)
959 DEALLOCATE (rho1)
960 END IF
961 DEALLOCATE (cell_to_index)
962
963 CALL timestop(handle)
964
965 END SUBROUTINE kg_ekin_ri_embed
966
967! **************************************************************************************************
968!> \brief ...
969!> \param qs_env ...
970!> \param ks_matrix ...
971!> \param ekin_mol ...
972! **************************************************************************************************
973 SUBROUTINE kg_ekin_atomic(qs_env, ks_matrix, ekin_mol)
974 TYPE(qs_environment_type), POINTER :: qs_env
975 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_matrix
976 REAL(kind=dp), INTENT(out) :: ekin_mol
977
978 CHARACTER(LEN=*), PARAMETER :: routinen = 'kg_ekin_atomic'
979
980 INTEGER :: handle, ispin, nspins
981 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: density_matrix, tnadd_matrix
982 TYPE(kg_environment_type), POINTER :: kg_env
983 TYPE(qs_rho_type), POINTER :: rho
984
985 NULLIFY (rho, kg_env, density_matrix, tnadd_matrix)
986
987 CALL timeset(routinen, handle)
988 CALL get_qs_env(qs_env, kg_env=kg_env, rho=rho)
989
990 nspins = SIZE(ks_matrix)
991 ! get the density matrix
992 CALL qs_rho_get(rho, rho_ao=density_matrix)
993 ! get the tnadd matrix
994 tnadd_matrix => kg_env%tnadd_mat
995
996 ekin_mol = 0.0_dp
997 DO ispin = 1, nspins
998 CALL dbcsr_dot(tnadd_matrix(1)%matrix, density_matrix(ispin)%matrix, ekin_mol)
999 CALL dbcsr_add(ks_matrix(ispin)%matrix, tnadd_matrix(1)%matrix, &
1000 alpha_scalar=1.0_dp, beta_scalar=1.0_dp)
1001 END DO
1002 ! definition is inverted (see qs_ks_methods)
1003 ekin_mol = -ekin_mol
1004
1005 CALL timestop(handle)
1006
1007 END SUBROUTINE kg_ekin_atomic
1008
1009END MODULE kg_correction
pw_methods::pw_integral_ab
Definition pw_methods.F:222
pw_methods::pw_scale
Definition pw_methods.F:94
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
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_add
subroutine, public dbcsr_add(matrix_a, matrix_b, alpha_scalar, beta_scalar)
...
Definition cp_dbcsr_api.F:254
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_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:576
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
ec_methods
Routines used for Harris functional Kohn-Sham calculation.
Definition ec_methods.F:15
ec_methods::create_kernel
subroutine, public create_kernel(qs_env, vxc, vxc_tau, rho, rho1_r, rho1_g, tau1_r, xc_section, compute_virial, virial_xc)
Creation of second derivative xc-potential.
Definition ec_methods.F:89
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:18
input_constants::kg_tnadd_none
integer, parameter, public kg_tnadd_none
Definition input_constants.F:1195
input_constants::kg_tnadd_embed_ri
integer, parameter, public kg_tnadd_embed_ri
Definition input_constants.F:1195
input_constants::kg_tnadd_embed
integer, parameter, public kg_tnadd_embed
Definition input_constants.F:1195
input_constants::kg_tnadd_atomic
integer, parameter, public kg_tnadd_atomic
Definition input_constants.F:1195
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:735
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:708
kg_correction
Routines for a Kim-Gordon-like partitioning into molecular subunits.
Definition kg_correction.F:14
kg_correction::kg_ekin_subset
subroutine, public kg_ekin_subset(qs_env, ks_matrix, ekin_mol, calc_force, do_kernel, pmat_ext)
Calculates the subsystem Hohenberg-Kohn kinetic energy and the forces.
Definition kg_correction.F:91
kg_environment_types
Types needed for a Kim-Gordon-like partitioning into molecular subunits.
Definition kg_environment_types.F:15
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
lri_environment_methods
Calculates integral matrices for LRIGPW method lri : local resolution of the identity.
Definition lri_environment_methods.F:18
lri_environment_methods::lri_kg_rho_update
subroutine, public lri_kg_rho_update(rho_struct, qs_env, lri_env, lri_density, atomlist)
...
Definition lri_environment_methods.F:340
lri_environment_methods::calculate_lri_densities
subroutine, public calculate_lri_densities(lri_env, lri_density, qs_env, pmatrix, cell_to_index, lri_rho_struct, atomic_kind_set, para_env, response_density)
performs the fitting of the density and distributes the fitted density on the grid
Definition lri_environment_methods.F:569
lri_environment_types
contains the types and subroutines for dealing with the lri_env lri : local resolution of the identit...
Definition lri_environment_types.F:18
lri_forces
Calculates forces for LRIGPW method lri : local resolution of the identity.
Definition lri_forces.F:16
lri_forces::calculate_lri_forces
subroutine, public calculate_lri_forces(lri_env, lri_density, qs_env, pmatrix, atomic_kind_set)
calculates the lri forces
Definition lri_forces.F:81
lri_ks_methods
routines that build the Kohn-Sham matrix for the LRIGPW and xc parts
Definition lri_ks_methods.F:15
lri_ks_methods::calculate_lri_ks_matrix
subroutine, public calculate_lri_ks_matrix(lri_env, lri_v_int, h_matrix, atomic_kind_set, cell_to_index)
update of LRIGPW KS matrix
Definition lri_ks_methods.F:65
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
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_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_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, mimic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_vhxc, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:534
qs_integrate_potential
Integrate single or product functions over a potential on a RS grid.
Definition qs_integrate_potential.F:22
qs_ks_types
Definition qs_ks_types.F:15
qs_rho_methods
methods of the rho structure (defined in qs_rho_types)
Definition qs_rho_methods.F:15
qs_rho_methods::qs_rho_update_rho
subroutine, public qs_rho_update_rho(rho_struct, qs_env, rho_xc_external, local_rho_set, task_list_external, task_list_external_soft, pw_env_external, para_env_external)
updates rho_r and rho_g to the rhorho_ao. if use_kinetic_energy_density also computes tau_r and tau_g...
Definition qs_rho_methods.F:380
qs_rho_methods::qs_rho_rebuild
subroutine, public qs_rho_rebuild(rho, qs_env, rebuild_ao, rebuild_grids, admm, pw_env_external)
rebuilds rho (if necessary allocating and initializing it)
Definition qs_rho_methods.F:99
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_unset_rho_ao
subroutine, public qs_rho_unset_rho_ao(rho_struct)
Unsets the rho_ao / rho_ao_kp field without calling kpoint_transitional_release().
Definition qs_rho_types.F:191
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_rho_types::qs_rho_release
subroutine, public qs_rho_release(rho_struct)
releases a rho_struct by decreasing the reference count by one and deallocating if it reaches 0 (to b...
Definition qs_rho_types.F:115
qs_vxc
Definition qs_vxc.F:16
qs_vxc::qs_vxc_create
subroutine, public qs_vxc_create(ks_env, rho_struct, xc_section, vxc_rho, vxc_tau, exc, just_energy, edisp, dispersion_env, adiabatic_rescale_factor, pw_env_external, native_skala_atom_force)
calculates and allocates the xc potential, already reducing it to the dependence on rho and the one o...
Definition qs_vxc.F:102
virial_types
Definition virial_types.F:13
xc
Exchange and Correlation functional calculations.
Definition xc.F:17
xc::xc_uses_kinetic_energy_density
logical function, public xc_uses_kinetic_energy_density(xc_fun_section, lsd)
...
Definition xc.F:95
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:757
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:172
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
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
kg_environment_types::kg_environment_type
Contains all the info needed for KG runs...
Definition kg_environment_types.F:102
lri_environment_types::lri_density_type
Definition lri_environment_types.F:359
lri_environment_types::lri_environment_type
Definition lri_environment_types.F:271
lri_environment_types::lri_kind_type
Definition lri_environment_types.F:332
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:746
pw_env_types::pw_env_type
contained for different pw related things
Definition pw_env_types.F:70
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:222
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_rho_types::qs_rho_type
keeps the density in various representations, keeping track of which ones are valid.
Definition qs_rho_types.F:62
virial_types::virial_type
Definition virial_types.F:26