(git:561f475)
Loading...
Searching...
No Matches
kg_correction.F
Go to the documentation of this file.
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)) &
313 ekin_imol = ekin_imol + pw_integral_ab(tau1_r(ispin), vxc_tau(ispin))
314 END DO
315 END IF
316 END IF
317
318 DO ispin = 1, nspins
319 CALL pw_scale(vxc_rho(ispin), alpha*vxc_rho(ispin)%pw_grid%dvol)
320 END DO
321
322 DO ispin = 1, nspins
323 CALL integrate_v_rspace(v_rspace=vxc_rho(ispin), &
324 pmat=density_matrix(ispin), hmat=ks_matrix(ispin), &
325 qs_env=qs_env, calculate_forces=calc_force, gapw=use_gapw_soft)
326 CALL auxbas_pw_pool%give_back_pw(vxc_rho(ispin))
327 IF (ASSOCIATED(vxc_tau)) THEN
328 CALL pw_scale(vxc_tau(ispin), alpha*vxc_tau(ispin)%pw_grid%dvol)
329 CALL integrate_v_rspace(v_rspace=vxc_tau(ispin), &
330 pmat=density_matrix(ispin), hmat=ks_matrix(ispin), &
331 qs_env=qs_env, compute_tau=.true., &
332 calculate_forces=calc_force, gapw=use_gapw_soft)
333 CALL auxbas_pw_pool%give_back_pw(vxc_tau(ispin))
334 END IF
335 END DO
336 DEALLOCATE (vxc_rho)
337 IF (ASSOCIATED(vxc_tau)) DEALLOCATE (vxc_tau)
338 ekin_mol = -ekin_imol
339 xcvirial(1:3, 1:3) = 0.0_dp
340 IF (use_virial) THEN
341 xcvirial(1:3, 1:3) = xcvirial(1:3, 1:3) - virial%pv_xc(1:3, 1:3)
342 END IF
343
344 ! loop over all subsets
345 DO isub = 1, kg_env%nsubsets
346 ! calculate the densities for the given blocked density matrix
347 ! pass the subset task_list
348 IF (gapw_xc) THEN
349 CALL qs_rho_update_rho(rho_struct, qs_env, rho_xc_external=rho_xc, &
350 task_list_external=kg_env%subset(isub)%task_list, &
351 task_list_external_soft=kg_env%subset(isub)%task_list)
352 rho_use => rho_xc
353 ELSE
354 CALL qs_rho_update_rho(rho_struct, qs_env, &
355 task_list_external=kg_env%subset(isub)%task_list)
356 rho_use => rho_struct
357 END IF
358 ! Same for external (response) density if present
359 IF (PRESENT(pmat_ext)) THEN
360 IF (gapw_xc) THEN
361 CALL qs_rho_update_rho(rho1, qs_env, rho_xc_external=rho1_xc, &
362 task_list_external=kg_env%subset(isub)%task_list, &
363 task_list_external_soft=kg_env%subset(isub)%task_list)
364 rho1_use => rho1_xc
365 ELSE
366 CALL qs_rho_update_rho(rho1, qs_env, &
367 task_list_external=kg_env%subset(isub)%task_list)
368 rho1_use => rho1
369 END IF
370 END IF
371
372 ekin_imol = 0.0_dp
373 NULLIFY (vxc_rho, vxc_tau)
374
375 ! calculate Hohenberg-Kohn kinetic energy of the density
376 ! corresponding to the remaining molecular block(s)
377 ! info per block in rho_struct now
378
379 ! calculate xc-potential or kernel
380 IF (do_kernel) THEN
381 IF (use_virial) virial%pv_xc = 0.0_dp
382 CALL qs_rho_get(rho1_use, rho_r=rho1_r, rho_g=rho1_g, tau_r=tau1_r)
383 CALL create_kernel(qs_env, &
384 vxc=vxc_rho, &
385 vxc_tau=vxc_tau, &
386 rho=rho_use, &
387 rho1_r=rho1_r, &
388 rho1_g=rho1_g, &
389 tau1_r=tau1_r, &
390 xc_section=xc_section, &
391 compute_virial=use_virial, &
392 virial_xc=virial%pv_xc)
393 ELSE
394 CALL qs_vxc_create(ks_env=ks_env, &
395 rho_struct=rho_use, &
396 xc_section=xc_section, &
397 vxc_rho=vxc_rho, &
398 vxc_tau=vxc_tau, &
399 exc=ekin_imol)
400 END IF
401
402 ! Integrate with response density for outer response forces
403 IF (PRESENT(pmat_ext) .AND. .NOT. do_kernel) THEN
404 CALL qs_rho_get(rho1, rho_ao=density_matrix)
405 CALL qs_rho_get(rho1_use, rho_r=rho1_r, tau_r=tau1_r)
406 ! Direct volume term of virial
407 ! xc-potential is unscaled
408 IF (use_virial) THEN
409 ekin_imol = 0.0_dp
410 DO ispin = 1, nspins
411 ekin_imol = ekin_imol + pw_integral_ab(rho1_r(ispin), vxc_rho(ispin))
412 IF (ASSOCIATED(vxc_tau)) &
413 ekin_imol = ekin_imol + pw_integral_ab(tau1_r(ispin), vxc_tau(ispin))
414 END DO
415 END IF
416 END IF
417
418 DO ispin = 1, nspins
419 CALL pw_scale(vxc_rho(ispin), -alpha*vxc_rho(ispin)%pw_grid%dvol)
420
421 CALL integrate_v_rspace(v_rspace=vxc_rho(ispin), &
422 pmat=density_matrix(ispin), &
423 hmat=ks_matrix(ispin), &
424 qs_env=qs_env, &
425 calculate_forces=calc_force, &
426 basis_type=basis_type, &
427 task_list_external=kg_env%subset(isub)%task_list)
428 ! clean up vxc_rho
429 CALL auxbas_pw_pool%give_back_pw(vxc_rho(ispin))
430 IF (ASSOCIATED(vxc_tau)) THEN
431 CALL pw_scale(vxc_tau(ispin), -alpha*vxc_tau(ispin)%pw_grid%dvol)
432 CALL integrate_v_rspace(v_rspace=vxc_tau(ispin), &
433 pmat=density_matrix(ispin), &
434 hmat=ks_matrix(ispin), &
435 qs_env=qs_env, &
436 compute_tau=.true., &
437 calculate_forces=calc_force, &
438 basis_type=basis_type, &
439 task_list_external=kg_env%subset(isub)%task_list)
440 ! clean up vxc_rho
441 CALL auxbas_pw_pool%give_back_pw(vxc_tau(ispin))
442 END IF
443 END DO
444 DEALLOCATE (vxc_rho)
445 IF (ASSOCIATED(vxc_tau)) DEALLOCATE (vxc_tau)
446
447 ekin_mol = ekin_mol + ekin_imol
448
449 IF (use_virial) THEN
450 xcvirial(1:3, 1:3) = xcvirial(1:3, 1:3) + virial%pv_xc(1:3, 1:3)
451 END IF
452
453 END DO
454
455 IF (use_virial) THEN
456 virial%pv_xc(1:3, 1:3) = xcvirial(1:3, 1:3)
457 END IF
458
459 ! clean up rho_struct
460 CALL qs_rho_unset_rho_ao(rho_struct)
461 CALL qs_rho_release(rho_struct)
462 DEALLOCATE (rho_struct)
463 IF (ASSOCIATED(rho_xc)) THEN
464 CALL qs_rho_release(rho_xc)
465 DEALLOCATE (rho_xc)
466 END IF
467 IF (PRESENT(pmat_ext)) THEN
468 CALL qs_rho_unset_rho_ao(rho1)
469 CALL qs_rho_release(rho1)
470 DEALLOCATE (rho1)
471 IF (ASSOCIATED(rho1_xc)) THEN
472 CALL qs_rho_release(rho1_xc)
473 DEALLOCATE (rho1_xc)
474 END IF
475 END IF
476
477 CALL timestop(handle)
478
479 END SUBROUTINE kg_ekin_embed
480
481! **************************************************************************************************
482!> \brief ...
483!> \param qs_env ...
484!> \param kg_env ...
485!> \param ks_matrix ...
486!> \param ekin_mol ...
487!> \param calc_force ...
488! **************************************************************************************************
489 SUBROUTINE kg_ekin_embed_lri(qs_env, kg_env, ks_matrix, ekin_mol, calc_force)
490 TYPE(qs_environment_type), POINTER :: qs_env
491 TYPE(kg_environment_type), POINTER :: kg_env
492 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_matrix
493 REAL(kind=dp), INTENT(out) :: ekin_mol
494 LOGICAL :: calc_force
495
496 CHARACTER(LEN=*), PARAMETER :: routinen = 'kg_ekin_embed_lri'
497
498 INTEGER :: color, handle, iatom, ikind, imol, &
499 ispin, isub, natom, nkind, nspins
500 INTEGER, ALLOCATABLE, DIMENSION(:) :: atomlist
501 LOGICAL :: use_virial
502 REAL(kind=dp) :: ekin_imol
503 REAL(kind=dp), DIMENSION(3, 3) :: xcvirial
504 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
505 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: density_matrix, ksmat
506 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: pmat
507 TYPE(dft_control_type), POINTER :: dft_control
508 TYPE(lri_density_type), POINTER :: lri_density
509 TYPE(lri_environment_type), POINTER :: lri_env
510 TYPE(lri_kind_type), DIMENSION(:), POINTER :: lri_v_int
511 TYPE(mp_para_env_type), POINTER :: para_env
512 TYPE(pw_env_type), POINTER :: pw_env
513 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
514 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: vxc_rho, vxc_tau
515 TYPE(qs_ks_env_type), POINTER :: ks_env
516 TYPE(qs_rho_type), POINTER :: old_rho, rho_struct
517 TYPE(virial_type), POINTER :: virial
518
519 CALL timeset(routinen, handle)
520
521 NULLIFY (vxc_rho, vxc_tau, old_rho, rho_struct, ks_env)
522
523 CALL get_qs_env(qs_env, dft_control=dft_control)
524
525 ! get set of molecules, natom, dft_control, pw_env
526 CALL get_qs_env(qs_env, &
527 ks_env=ks_env, &
528 rho=old_rho, &
529 natom=natom, &
530 dft_control=dft_control, &
531 virial=virial, &
532 para_env=para_env, &
533 pw_env=pw_env)
534
535 nspins = dft_control%nspins
536 use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
537 use_virial = use_virial .AND. calc_force
538
539 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
540
541 ! get the density matrix
542 CALL qs_rho_get(old_rho, rho_ao=density_matrix)
543 ! allocate and initialize the density
544 ALLOCATE (rho_struct)
545 CALL qs_rho_create(rho_struct)
546 ! set the density matrix to the blocked matrix
547 CALL qs_rho_set(rho_struct, rho_ao=density_matrix) ! blocked_matrix
548 CALL qs_rho_rebuild(rho_struct, qs_env, rebuild_ao=.false., rebuild_grids=.true.)
549
550 CALL get_qs_env(qs_env, lri_env=lri_env, lri_density=lri_density, nkind=nkind)
551 IF (lri_env%exact_1c_terms) THEN
552 cpabort(" KG with LRI and exact one-center terms not implemented")
553 END IF
554 ALLOCATE (atomlist(natom))
555 DO ispin = 1, nspins
556 lri_v_int => lri_density%lri_coefs(ispin)%lri_kinds
557 DO ikind = 1, nkind
558 lri_v_int(ikind)%v_int = 0.0_dp
559 IF (calc_force) THEN
560 lri_v_int(ikind)%v_dadr = 0.0_dp
561 lri_v_int(ikind)%v_dfdr = 0.0_dp
562 END IF
563 END DO
564 END DO
565
566 ! full density kinetic energy term
567 atomlist = 1
568 CALL lri_kg_rho_update(rho_struct, qs_env, lri_env, lri_density, atomlist)
569 ekin_imol = 0.0_dp
570 CALL qs_vxc_create(ks_env=ks_env, rho_struct=rho_struct, xc_section=kg_env%xc_section_kg, &
571 vxc_rho=vxc_rho, vxc_tau=vxc_tau, exc=ekin_imol)
572 IF (ASSOCIATED(vxc_tau)) THEN
573 cpabort(" KG with meta-kinetic energy functionals not implemented")
574 END IF
575 DO ispin = 1, nspins
576 CALL pw_scale(vxc_rho(ispin), vxc_rho(ispin)%pw_grid%dvol)
577 lri_v_int => lri_density%lri_coefs(ispin)%lri_kinds
578 CALL integrate_v_rspace_one_center(vxc_rho(ispin), qs_env, lri_v_int, calc_force, "LRI_AUX")
579 CALL auxbas_pw_pool%give_back_pw(vxc_rho(ispin))
580 END DO
581 DEALLOCATE (vxc_rho)
582 ekin_mol = -ekin_imol
583 xcvirial(1:3, 1:3) = 0.0_dp
584 IF (use_virial) xcvirial(1:3, 1:3) = xcvirial(1:3, 1:3) - virial%pv_xc(1:3, 1:3)
585
586 ! loop over all subsets
587 DO isub = 1, kg_env%nsubsets
588 atomlist = 0
589 DO iatom = 1, natom
590 imol = kg_env%atom_to_molecule(iatom)
591 color = kg_env%subset_of_mol(imol)
592 IF (color == isub) atomlist(iatom) = 1
593 END DO
594 CALL lri_kg_rho_update(rho_struct, qs_env, lri_env, lri_density, atomlist)
595
596 ekin_imol = 0.0_dp
597 ! calc Hohenberg-Kohn kin. energy of the density corresp. to the remaining molecular block(s)
598 CALL qs_vxc_create(ks_env=ks_env, rho_struct=rho_struct, xc_section=kg_env%xc_section_kg, &
599 vxc_rho=vxc_rho, vxc_tau=vxc_tau, exc=ekin_imol)
600 ekin_mol = ekin_mol + ekin_imol
601
602 DO ispin = 1, nspins
603 CALL pw_scale(vxc_rho(ispin), -vxc_rho(ispin)%pw_grid%dvol)
604 lri_v_int => lri_density%lri_coefs(ispin)%lri_kinds
605 CALL integrate_v_rspace_one_center(vxc_rho(ispin), qs_env, &
606 lri_v_int, calc_force, &
607 "LRI_AUX", atomlist=atomlist)
608 ! clean up vxc_rho
609 CALL auxbas_pw_pool%give_back_pw(vxc_rho(ispin))
610 END DO
611 DEALLOCATE (vxc_rho)
612
613 IF (use_virial) THEN
614 xcvirial(1:3, 1:3) = xcvirial(1:3, 1:3) + virial%pv_xc(1:3, 1:3)
615 END IF
616
617 END DO
618
619 IF (use_virial) THEN
620 virial%pv_xc(1:3, 1:3) = xcvirial(1:3, 1:3)
621 END IF
622
623 CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set)
624 ALLOCATE (ksmat(1))
625 DO ispin = 1, nspins
626 lri_v_int => lri_density%lri_coefs(ispin)%lri_kinds
627 DO ikind = 1, nkind
628 CALL para_env%sum(lri_v_int(ikind)%v_int)
629 END DO
630 ksmat(1)%matrix => ks_matrix(ispin)%matrix
631 CALL calculate_lri_ks_matrix(lri_env, lri_v_int, ksmat, atomic_kind_set)
632 END DO
633 IF (calc_force) THEN
634 pmat(1:nspins, 1:1) => density_matrix(1:nspins)
635 CALL calculate_lri_forces(lri_env, lri_density, qs_env, pmat, atomic_kind_set)
636 END IF
637 DEALLOCATE (atomlist, ksmat)
638
639 ! clean up rho_struct
640 CALL qs_rho_unset_rho_ao(rho_struct)
641 CALL qs_rho_release(rho_struct)
642 DEALLOCATE (rho_struct)
643
644 CALL timestop(handle)
645
646 END SUBROUTINE kg_ekin_embed_lri
647
648! **************************************************************************************************
649!> \brief ...
650!> \param qs_env ...
651!> \param kg_env ...
652!> \param ks_matrix ...
653!> \param ekin_mol ...
654!> \param calc_force ...
655!> \param do_kernel Contribution of kinetic energy functional to kernel in response calculation
656!> \param pmat_ext Response density used to fold 2nd deriv or to integrate kinetic energy functional
657! **************************************************************************************************
658 SUBROUTINE kg_ekin_ri_embed(qs_env, kg_env, ks_matrix, ekin_mol, calc_force, &
659 do_kernel, pmat_ext)
660 TYPE(qs_environment_type), POINTER :: qs_env
661 TYPE(kg_environment_type), POINTER :: kg_env
662 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_matrix
663 REAL(kind=dp), INTENT(out) :: ekin_mol
664 LOGICAL :: calc_force, do_kernel
665 TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
666 POINTER :: pmat_ext
667
668 CHARACTER(LEN=*), PARAMETER :: routinen = 'kg_ekin_ri_embed'
669
670 INTEGER :: color, handle, iatom, ikind, imol, &
671 iounit, ispin, isub, natom, nkind, &
672 nspins
673 INTEGER, ALLOCATABLE, DIMENSION(:) :: atomlist
674 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index
675 LOGICAL :: use_virial
676 REAL(kind=dp) :: alpha, ekin_imol
677 REAL(kind=dp), DIMENSION(3, 3) :: xcvirial
678 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
679 TYPE(cp_logger_type), POINTER :: logger
680 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: density_matrix, ksmat
681 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: pmat
682 TYPE(dft_control_type), POINTER :: dft_control
683 TYPE(lri_density_type), POINTER :: lri_density, lri_rho1
684 TYPE(lri_environment_type), POINTER :: lri_env, lri_env1
685 TYPE(lri_kind_type), DIMENSION(:), POINTER :: lri_v_int
686 TYPE(mp_para_env_type), POINTER :: para_env
687 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho1_g
688 TYPE(pw_env_type), POINTER :: pw_env
689 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
690 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho1_r, tau1_r, vxc_rho, vxc_tau
691 TYPE(qs_ks_env_type), POINTER :: ks_env
692 TYPE(qs_rho_type), POINTER :: rho, rho1, rho_struct
693 TYPE(section_vals_type), POINTER :: xc_section
694 TYPE(virial_type), POINTER :: virial
695
696 CALL timeset(routinen, handle)
697
698 logger => cp_get_default_logger()
699 iounit = cp_logger_get_default_unit_nr(logger)
700
701 CALL get_qs_env(qs_env, &
702 ks_env=ks_env, &
703 rho=rho, &
704 natom=natom, &
705 nkind=nkind, &
706 dft_control=dft_control, &
707 virial=virial, &
708 para_env=para_env, &
709 pw_env=pw_env)
710
711 nspins = dft_control%nspins
712 use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
713 use_virial = use_virial .AND. calc_force
714
715 ! Kernel potential in response calculation (no forces calculated at this point)
716 ! requires spin-factor
717 ! alpha = 2 closed-shell
718 ! alpha = 1 open-shell
719 alpha = 1.0_dp
720 IF (do_kernel .AND. .NOT. calc_force .AND. nspins == 1) alpha = 2.0_dp
721
722 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
723
724 ! get the density matrix
725 CALL qs_rho_get(rho, rho_ao=density_matrix)
726 ! allocate and initialize the density
727 NULLIFY (rho_struct)
728 ALLOCATE (rho_struct)
729 CALL qs_rho_create(rho_struct)
730 ! set the density matrix to the blocked matrix
731 CALL qs_rho_set(rho_struct, rho_ao=density_matrix)
732 CALL qs_rho_rebuild(rho_struct, qs_env, rebuild_ao=.false., rebuild_grids=.true.)
733
734 CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set)
735 ALLOCATE (cell_to_index(1, 1, 1))
736 cell_to_index(1, 1, 1) = 1
737 lri_env => kg_env%lri_env
738 lri_density => kg_env%lri_density
739
740 NULLIFY (pmat)
741 ALLOCATE (pmat(nspins, 1))
742 DO ispin = 1, nspins
743 pmat(ispin, 1)%matrix => density_matrix(ispin)%matrix
744 END DO
745 CALL calculate_lri_densities(lri_env, lri_density, qs_env, pmat, cell_to_index, &
746 rho_struct, atomic_kind_set, para_env, response_density=.false.)
747 kg_env%lri_density => lri_density
748
749 DEALLOCATE (pmat)
750
751 IF (PRESENT(pmat_ext)) THEN
752 ! If external density associated then it is needed either for
753 ! 1) folding of second derivative while partially integrating, or
754 ! 2) integration of response forces
755 NULLIFY (rho1)
756 ALLOCATE (rho1)
757 CALL qs_rho_create(rho1)
758 CALL qs_rho_set(rho1, rho_ao=pmat_ext)
759 CALL qs_rho_rebuild(rho1, qs_env, rebuild_ao=.false., rebuild_grids=.true.)
760
761 lri_env1 => kg_env%lri_env1
762 lri_rho1 => kg_env%lri_rho1
763 ! calculate external density as LRI-densities
764 NULLIFY (pmat)
765 ALLOCATE (pmat(nspins, 1))
766 DO ispin = 1, nspins
767 pmat(ispin, 1)%matrix => pmat_ext(ispin)%matrix
768 END DO
769 CALL calculate_lri_densities(lri_env1, lri_rho1, qs_env, pmat, cell_to_index, &
770 rho1, atomic_kind_set, para_env, response_density=.false.)
771 kg_env%lri_rho1 => lri_rho1
772 DEALLOCATE (pmat)
773
774 END IF
775
776 ! XC-section pointing to kinetic energy functional in KG environment
777 NULLIFY (xc_section)
778 xc_section => kg_env%xc_section_kg
779
780 ! full density kinetic energy term
781 ekin_imol = 0.0_dp
782 NULLIFY (vxc_rho, vxc_tau)
783
784 ! calculate xc potential or kernel
785 IF (do_kernel) THEN
786 ! kernel total
787 ! derivation wrt to rho_struct and evaluation at rho_struct
788 CALL qs_rho_get(rho1, rho_r=rho1_r, rho_g=rho1_g, tau_r=tau1_r)
789 CALL create_kernel(qs_env, &
790 vxc=vxc_rho, &
791 vxc_tau=vxc_tau, &
792 rho=rho_struct, &
793 rho1_r=rho1_r, &
794 rho1_g=rho1_g, &
795 tau1_r=tau1_r, &
796 xc_section=xc_section)
797 ELSE
798 ! vxc total
799 CALL qs_vxc_create(ks_env=ks_env, &
800 rho_struct=rho_struct, &
801 xc_section=xc_section, &
802 vxc_rho=vxc_rho, &
803 vxc_tau=vxc_tau, &
804 exc=ekin_imol)
805
806 END IF
807
808 IF (ASSOCIATED(vxc_tau)) THEN
809 cpabort(" KG with meta-kinetic energy functionals not implemented")
810 END IF
811
812 DO ispin = 1, nspins
813 CALL pw_scale(vxc_rho(ispin), alpha*vxc_rho(ispin)%pw_grid%dvol)
814
815 IF (PRESENT(pmat_ext) .AND. .NOT. do_kernel) THEN
816 ! int w/ pmat_ext
817 lri_v_int => lri_rho1%lri_coefs(ispin)%lri_kinds
818 ELSE
819 ! int w/ rho_ao
820 lri_v_int => lri_density%lri_coefs(ispin)%lri_kinds
821 END IF
822 CALL integrate_v_rspace_one_center(vxc_rho(ispin), qs_env, lri_v_int, calc_force, "LRI_AUX")
823 CALL auxbas_pw_pool%give_back_pw(vxc_rho(ispin))
824 END DO
825
826 DEALLOCATE (vxc_rho)
827 ekin_mol = -ekin_imol
828 xcvirial(1:3, 1:3) = 0.0_dp
829 IF (use_virial) xcvirial(1:3, 1:3) = xcvirial(1:3, 1:3) - virial%pv_xc(1:3, 1:3)
830
831 ! loop over all subsets
832 ALLOCATE (atomlist(natom))
833 DO isub = 1, kg_env%nsubsets
834 atomlist = 0
835 DO iatom = 1, natom
836 imol = kg_env%atom_to_molecule(iatom)
837 color = kg_env%subset_of_mol(imol)
838 IF (color == isub) atomlist(iatom) = 1
839 END DO
840 ! update ground-state density
841 CALL lri_kg_rho_update(rho_struct, qs_env, lri_env, lri_density, atomlist)
842
843 ! Same for external (response) density if present
844 IF (PRESENT(pmat_ext)) THEN
845 ! update response density
846 CALL lri_kg_rho_update(rho1, qs_env, lri_env1, lri_rho1, atomlist)
847 END IF
848
849 ekin_imol = 0.0_dp
850 ! calc Hohenberg-Kohn kin. energy of the density corresp. to the remaining molecular block(s)
851 NULLIFY (vxc_rho, vxc_tau)
852
853 ! calculate xc potential or kernel
854 IF (do_kernel) THEN
855 ! subsys kernel
856 CALL qs_rho_get(rho1, rho_r=rho1_r, rho_g=rho1_g, tau_r=tau1_r)
857 CALL create_kernel(qs_env, &
858 vxc=vxc_rho, &
859 vxc_tau=vxc_tau, &
860 rho=rho_struct, &
861 rho1_r=rho1_r, &
862 rho1_g=rho1_g, &
863 tau1_r=tau1_r, &
864 xc_section=xc_section)
865 ELSE
866
867 ! subsys xc-potential
868 CALL qs_vxc_create(ks_env=ks_env, &
869 rho_struct=rho_struct, &
870 xc_section=xc_section, &
871 vxc_rho=vxc_rho, &
872 vxc_tau=vxc_tau, &
873 exc=ekin_imol)
874 END IF
875 ekin_mol = ekin_mol + ekin_imol
876
877 DO ispin = 1, nspins
878 CALL pw_scale(vxc_rho(ispin), -alpha*vxc_rho(ispin)%pw_grid%dvol)
879
880 IF (PRESENT(pmat_ext) .AND. .NOT. do_kernel) THEN
881 ! int w/ pmat_ext
882 lri_v_int => lri_rho1%lri_coefs(ispin)%lri_kinds
883 ELSE
884 ! int w/ rho_ao
885 lri_v_int => lri_density%lri_coefs(ispin)%lri_kinds
886 END IF
887
888 CALL integrate_v_rspace_one_center(vxc_rho(ispin), qs_env, &
889 lri_v_int, calc_force, &
890 "LRI_AUX", atomlist=atomlist)
891 ! clean up vxc_rho
892 CALL auxbas_pw_pool%give_back_pw(vxc_rho(ispin))
893 END DO
894 DEALLOCATE (vxc_rho)
895
896 IF (use_virial) THEN
897 xcvirial(1:3, 1:3) = xcvirial(1:3, 1:3) + virial%pv_xc(1:3, 1:3)
898 END IF
899
900 END DO
901
902 IF (use_virial) THEN
903 virial%pv_xc(1:3, 1:3) = xcvirial(1:3, 1:3)
904 END IF
905
906 ALLOCATE (ksmat(1))
907 DO ispin = 1, nspins
908 ksmat(1)%matrix => ks_matrix(ispin)%matrix
909 IF (PRESENT(pmat_ext) .AND. .NOT. do_kernel) THEN
910 ! KS int with rho_ext"
911 lri_v_int => lri_rho1%lri_coefs(ispin)%lri_kinds
912 DO ikind = 1, nkind
913 CALL para_env%sum(lri_v_int(ikind)%v_int)
914 END DO
915 CALL calculate_lri_ks_matrix(lri_env1, lri_v_int, ksmat, atomic_kind_set)
916 ELSE
917 ! KS int with rho_ao"
918 lri_v_int => lri_density%lri_coefs(ispin)%lri_kinds
919 DO ikind = 1, nkind
920 CALL para_env%sum(lri_v_int(ikind)%v_int)
921 END DO
922 CALL calculate_lri_ks_matrix(lri_env, lri_v_int, ksmat, atomic_kind_set)
923 END IF
924
925 END DO
926 IF (calc_force) THEN
927
928 NULLIFY (pmat)
929 ALLOCATE (pmat(nspins, 1))
930
931 IF (PRESENT(pmat_ext) .AND. .NOT. do_kernel) THEN
932 ! Forces with rho_ext
933 DO ispin = 1, nspins
934 pmat(ispin, 1)%matrix => pmat_ext(ispin)%matrix
935 END DO
936 CALL calculate_lri_forces(lri_env1, lri_rho1, qs_env, pmat, atomic_kind_set)
937 ELSE
938 ! Forces with rho_ao
939 DO ispin = 1, nspins
940 pmat(ispin, 1)%matrix => density_matrix(ispin)%matrix
941 END DO
942 CALL calculate_lri_forces(lri_env, lri_density, qs_env, pmat, atomic_kind_set)
943 END IF
944
945 DEALLOCATE (pmat)
946
947 END IF
948 DEALLOCATE (atomlist, ksmat)
949
950 ! clean up rho_struct
951 CALL qs_rho_unset_rho_ao(rho_struct)
952 CALL qs_rho_release(rho_struct)
953 DEALLOCATE (rho_struct)
954 IF (PRESENT(pmat_ext)) THEN
955 CALL qs_rho_unset_rho_ao(rho1)
956 CALL qs_rho_release(rho1)
957 DEALLOCATE (rho1)
958 END IF
959 DEALLOCATE (cell_to_index)
960
961 CALL timestop(handle)
962
963 END SUBROUTINE kg_ekin_ri_embed
964
965! **************************************************************************************************
966!> \brief ...
967!> \param qs_env ...
968!> \param ks_matrix ...
969!> \param ekin_mol ...
970! **************************************************************************************************
971 SUBROUTINE kg_ekin_atomic(qs_env, ks_matrix, ekin_mol)
972 TYPE(qs_environment_type), POINTER :: qs_env
973 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_matrix
974 REAL(kind=dp), INTENT(out) :: ekin_mol
975
976 CHARACTER(LEN=*), PARAMETER :: routinen = 'kg_ekin_atomic'
977
978 INTEGER :: handle, ispin, nspins
979 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: density_matrix, tnadd_matrix
980 TYPE(kg_environment_type), POINTER :: kg_env
981 TYPE(qs_rho_type), POINTER :: rho
982
983 NULLIFY (rho, kg_env, density_matrix, tnadd_matrix)
984
985 CALL timeset(routinen, handle)
986 CALL get_qs_env(qs_env, kg_env=kg_env, rho=rho)
987
988 nspins = SIZE(ks_matrix)
989 ! get the density matrix
990 CALL qs_rho_get(rho, rho_ao=density_matrix)
991 ! get the tnadd matrix
992 tnadd_matrix => kg_env%tnadd_mat
993
994 ekin_mol = 0.0_dp
995 DO ispin = 1, nspins
996 CALL dbcsr_dot(tnadd_matrix(1)%matrix, density_matrix(ispin)%matrix, ekin_mol)
997 CALL dbcsr_add(ks_matrix(ispin)%matrix, tnadd_matrix(1)%matrix, &
998 alpha_scalar=1.0_dp, beta_scalar=1.0_dp)
999 END DO
1000 ! definition is inverted (see qs_ks_methods)
1001 ekin_mol = -ekin_mol
1002
1003 CALL timestop(handle)
1004
1005 END SUBROUTINE kg_ekin_atomic
1006
1007END 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:253
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: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
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:17
input_constants::kg_tnadd_none
integer, parameter, public kg_tnadd_none
Definition input_constants.F:1178
input_constants::kg_tnadd_embed_ri
integer, parameter, public kg_tnadd_embed_ri
Definition input_constants.F:1178
input_constants::kg_tnadd_embed
integer, parameter, public kg_tnadd_embed
Definition input_constants.F:1178
input_constants::kg_tnadd_atomic
integer, parameter, public kg_tnadd_atomic
Definition input_constants.F:1178
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
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, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:530
qs_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:378
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:744
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:743
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:220
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