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kg_correction.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2025 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_type
29 USE kg_environment_types, ONLY: kg_environment_type
30 USE kinds, ONLY: dp
31 USE lri_environment_methods, ONLY: calculate_lri_densities,&
32 lri_kg_rho_update
33 USE lri_environment_types, ONLY: lri_density_type,&
34 lri_environment_type,&
35 lri_kind_type
36 USE lri_forces, ONLY: calculate_lri_forces
37 USE lri_ks_methods, ONLY: calculate_lri_ks_matrix
38 USE message_passing, ONLY: mp_para_env_type
39 USE pw_env_types, ONLY: pw_env_get,&
40 pw_env_type
41 USE pw_methods, ONLY: pw_integral_ab,&
42 pw_scale
43 USE pw_pool_types, ONLY: pw_pool_type
44 USE pw_types, ONLY: pw_c1d_gs_type,&
45 pw_r3d_rs_type
46 USE qs_environment_types, ONLY: get_qs_env,&
47 qs_environment_type
48 USE qs_integrate_potential, ONLY: integrate_v_rspace,&
49 integrate_v_rspace_one_center
50 USE qs_ks_types, ONLY: qs_ks_env_type
51 USE qs_rho_methods, ONLY: qs_rho_rebuild,&
52 qs_rho_update_rho
53 USE qs_rho_types, ONLY: qs_rho_create,&
54 qs_rho_get,&
55 qs_rho_release,&
56 qs_rho_set,&
57 qs_rho_type,&
58 qs_rho_unset_rho_ao
59 USE qs_vxc, ONLY: qs_vxc_create
60 USE virial_types, ONLY: virial_type
61#include "./base/base_uses.f90"
62
63 IMPLICIT NONE
64
65 PRIVATE
66
67 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'kg_correction'
68
69 PUBLIC :: kg_ekin_subset
70
71CONTAINS
72
73! **************************************************************************************************
74!> \brief Calculates the subsystem Hohenberg-Kohn kinetic energy and the forces
75!> \param qs_env ...
76!> \param ks_matrix ...
77!> \param ekin_mol ...
78!> \param calc_force ...
79!> \param do_kernel Contribution of kinetic energy functional to kernel in response calculation
80!> \param pmat_ext Response density used to fold 2nd deriv or to integrate kinetic energy functional
81!> \par History
82!> 2012.06 created [Martin Haeufel]
83!> 2014.01 added atomic potential option [JGH]
84!> 2020.01 Added KG contribution to linear response [fbelle]
85!> \author Martin Haeufel and Florian Schiffmann
86! **************************************************************************************************
87 SUBROUTINE kg_ekin_subset(qs_env, ks_matrix, ekin_mol, calc_force, do_kernel, pmat_ext)
88 TYPE(qs_environment_type), POINTER :: qs_env
89 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_matrix
90 REAL(kind=dp), INTENT(out) :: ekin_mol
91 LOGICAL, INTENT(IN) :: calc_force, do_kernel
92 TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
93 POINTER :: pmat_ext
94
95 LOGICAL :: lrigpw
96 TYPE(dft_control_type), POINTER :: dft_control
97 TYPE(kg_environment_type), POINTER :: kg_env
98
99 CALL get_qs_env(qs_env, kg_env=kg_env, dft_control=dft_control)
100 lrigpw = dft_control%qs_control%lrigpw
101
102 IF (kg_env%tnadd_method == kg_tnadd_embed) THEN
103 IF (lrigpw) THEN
104 CALL kg_ekin_embed_lri(qs_env, kg_env, ks_matrix, ekin_mol, calc_force)
105 ELSE
106 CALL kg_ekin_embed(qs_env, kg_env, ks_matrix, ekin_mol, calc_force, &
107 do_kernel, pmat_ext)
108 END IF
109 ELSE IF (kg_env%tnadd_method == kg_tnadd_embed_ri) THEN
110 CALL kg_ekin_ri_embed(qs_env, kg_env, ks_matrix, ekin_mol, calc_force, &
111 do_kernel, pmat_ext)
112 ELSE IF (kg_env%tnadd_method == kg_tnadd_atomic) THEN
113 CALL kg_ekin_atomic(qs_env, ks_matrix, ekin_mol)
114 ELSE IF (kg_env%tnadd_method == kg_tnadd_none) THEN
115 ekin_mol = 0.0_dp
116 ELSE
117 cpabort("Unknown KG embedding method")
118 END IF
119
120 END SUBROUTINE kg_ekin_subset
121
122! **************************************************************************************************
123!> \brief ...
124!> \param qs_env ...
125!> \param kg_env ...
126!> \param ks_matrix ...
127!> \param ekin_mol ...
128!> \param calc_force ...
129!> \param do_kernel Contribution of kinetic energy functional to kernel in response calculation
130!> \param pmat_ext Response density used to fold 2nd deriv or to integrate kinetic energy functional
131! **************************************************************************************************
132 SUBROUTINE kg_ekin_embed(qs_env, kg_env, ks_matrix, ekin_mol, calc_force, do_kernel, pmat_ext)
133 TYPE(qs_environment_type), POINTER :: qs_env
134 TYPE(kg_environment_type), POINTER :: kg_env
135 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_matrix
136 REAL(kind=dp), INTENT(out) :: ekin_mol
137 LOGICAL, INTENT(IN) :: calc_force, do_kernel
138 TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
139 POINTER :: pmat_ext
140
141 CHARACTER(LEN=*), PARAMETER :: routinen = 'kg_ekin_embed'
142
143 INTEGER :: handle, iounit, ispin, isub, nspins
144 LOGICAL :: use_virial
145 REAL(kind=dp) :: alpha, ekin_imol
146 REAL(kind=dp), DIMENSION(3, 3) :: xcvirial
147 TYPE(cp_logger_type), POINTER :: logger
148 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: density_matrix
149 TYPE(dft_control_type), POINTER :: dft_control
150 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho1_g
151 TYPE(pw_env_type), POINTER :: pw_env
152 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
153 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho1_r, rho_r, tau1_r, vxc_rho, vxc_tau
154 TYPE(qs_ks_env_type), POINTER :: ks_env
155 TYPE(qs_rho_type), POINTER :: old_rho, rho1, rho_struct
156 TYPE(section_vals_type), POINTER :: xc_section
157 TYPE(virial_type), POINTER :: virial
158
159 CALL timeset(routinen, handle)
160
161 logger => cp_get_default_logger()
162 iounit = cp_logger_get_default_unit_nr(logger)
163
164 NULLIFY (ks_env, dft_control, old_rho, pw_env, rho_struct, virial, vxc_rho, vxc_tau)
165
166 CALL get_qs_env(qs_env, &
167 ks_env=ks_env, &
168 rho=old_rho, &
169 dft_control=dft_control, &
170 virial=virial, &
171 pw_env=pw_env)
172 nspins = dft_control%nspins
173 use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
174 use_virial = use_virial .AND. calc_force
175
176 ! Kernel potential in response calculation (no forces calculated at this point)
177 ! requires spin-factor
178 ! alpha = 2 closed-shell
179 ! alpha = 1 open-shell
180 alpha = 1.0_dp
181 IF (do_kernel .AND. .NOT. calc_force .AND. nspins == 1) alpha = 2.0_dp
182
183 NULLIFY (auxbas_pw_pool)
184 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
185
186 ! get the density matrix
187 CALL qs_rho_get(old_rho, rho_ao=density_matrix)
188 ! allocate and initialize the density
189 ALLOCATE (rho_struct)
190 CALL qs_rho_create(rho_struct)
191 ! set the density matrix to the blocked matrix
192 CALL qs_rho_set(rho_struct, rho_ao=density_matrix) ! blocked_matrix
193 CALL qs_rho_rebuild(rho_struct, qs_env, rebuild_ao=.false., rebuild_grids=.true.)
194 ! full density kinetic energy term
195 CALL qs_rho_update_rho(rho_struct, qs_env)
196 ! get blocked density that has been put on grid
197 CALL qs_rho_get(rho_struct, rho_r=rho_r)
198
199 ! If external density associated then it is needed either for
200 ! 1) folding of second derivative while partially integrating, or
201 ! 2) integration of response forces
202 NULLIFY (rho1)
203 IF (PRESENT(pmat_ext)) THEN
204 ALLOCATE (rho1)
205 CALL qs_rho_create(rho1)
206 CALL qs_rho_set(rho1, rho_ao=pmat_ext)
207 CALL qs_rho_rebuild(rho1, qs_env, rebuild_ao=.false., rebuild_grids=.true.)
208 CALL qs_rho_update_rho(rho1, qs_env)
209 END IF
210
211 ! XC-section pointing to kinetic energy functional in KG environment
212 NULLIFY (xc_section)
213 xc_section => kg_env%xc_section_kg
214
215 ekin_imol = 0.0_dp
216
217 ! calculate xc potential or kernel
218 IF (do_kernel) THEN
219 ! derivation wrt to rho_struct and evaluation at rho_struct
220 IF (use_virial) virial%pv_xc = 0.0_dp
221 CALL qs_rho_get(rho1, rho_r=rho1_r, rho_g=rho1_g, tau_r=tau1_r)
222 CALL create_kernel(qs_env, &
223 vxc=vxc_rho, &
224 vxc_tau=vxc_tau, &
225 rho=rho_struct, &
226 rho1_r=rho1_r, &
227 rho1_g=rho1_g, &
228 tau1_r=tau1_r, &
229 xc_section=xc_section, &
230 compute_virial=use_virial, &
231 virial_xc=virial%pv_xc)
232 ELSE
233 CALL qs_vxc_create(ks_env=ks_env, &
234 rho_struct=rho_struct, &
235 xc_section=xc_section, &
236 vxc_rho=vxc_rho, &
237 vxc_tau=vxc_tau, &
238 exc=ekin_imol)
239 END IF
240
241 IF (ASSOCIATED(vxc_tau)) THEN
242 cpabort(" KG with meta-kinetic energy functionals not implemented")
243 END IF
244
245 ! Integrate xc-potential with external density for outer response forces
246 IF (PRESENT(pmat_ext) .AND. .NOT. do_kernel) THEN
247 CALL qs_rho_get(rho1, rho_ao=density_matrix, rho_r=rho1_r)
248 ! Direct volume term of virial
249 ! xc-potential is unscaled
250 IF (use_virial) THEN
251 ekin_imol = 0.0_dp
252 DO ispin = 1, nspins
253 ekin_imol = ekin_imol + pw_integral_ab(rho1_r(ispin), vxc_rho(ispin))
254 END DO
255 END IF
256 END IF
257
258 DO ispin = 1, nspins
259 CALL pw_scale(vxc_rho(ispin), alpha*vxc_rho(ispin)%pw_grid%dvol)
260 END DO
261
262 DO ispin = 1, nspins
263 CALL integrate_v_rspace(v_rspace=vxc_rho(ispin), &
264 pmat=density_matrix(ispin), hmat=ks_matrix(ispin), &
265 qs_env=qs_env, calculate_forces=calc_force)
266 CALL auxbas_pw_pool%give_back_pw(vxc_rho(ispin))
267 END DO
268 DEALLOCATE (vxc_rho)
269 ekin_mol = -ekin_imol
270 xcvirial(1:3, 1:3) = 0.0_dp
271 IF (use_virial) THEN
272 xcvirial(1:3, 1:3) = xcvirial(1:3, 1:3) - virial%pv_xc(1:3, 1:3)
273 END IF
274
275 ! loop over all subsets
276 DO isub = 1, kg_env%nsubsets
277 ! calculate the densities for the given blocked density matrix
278 ! pass the subset task_list
279 CALL qs_rho_update_rho(rho_struct, qs_env, &
280 task_list_external=kg_env%subset(isub)%task_list)
281 ! Same for external (response) density if present
282 IF (PRESENT(pmat_ext)) THEN
283 CALL qs_rho_update_rho(rho1, qs_env, &
284 task_list_external=kg_env%subset(isub)%task_list)
285 END IF
286
287 ekin_imol = 0.0_dp
288 NULLIFY (vxc_rho)
289
290 ! calculate Hohenberg-Kohn kinetic energy of the density
291 ! corresponding to the remaining molecular block(s)
292 ! info per block in rho_struct now
293
294 ! calculate xc-potential or kernel
295 IF (do_kernel) THEN
296 IF (use_virial) virial%pv_xc = 0.0_dp
297 CALL qs_rho_get(rho1, rho_r=rho1_r, rho_g=rho1_g, tau_r=tau1_r)
298 CALL create_kernel(qs_env, &
299 vxc=vxc_rho, &
300 vxc_tau=vxc_tau, &
301 rho=rho_struct, &
302 rho1_r=rho1_r, &
303 rho1_g=rho1_g, &
304 tau1_r=tau1_r, &
305 xc_section=xc_section, &
306 compute_virial=use_virial, &
307 virial_xc=virial%pv_xc)
308 ELSE
309 CALL qs_vxc_create(ks_env=ks_env, &
310 rho_struct=rho_struct, &
311 xc_section=xc_section, &
312 vxc_rho=vxc_rho, &
313 vxc_tau=vxc_tau, &
314 exc=ekin_imol)
315 END IF
316
317 ! Integrate with response density for outer response forces
318 IF (PRESENT(pmat_ext) .AND. .NOT. do_kernel) THEN
319 CALL qs_rho_get(rho1, rho_ao=density_matrix)
320 ! Direct volume term of virial
321 ! xc-potential is unscaled
322 IF (use_virial) THEN
323 ekin_imol = 0.0_dp
324 DO ispin = 1, nspins
325 ekin_imol = ekin_imol + pw_integral_ab(rho1_r(ispin), vxc_rho(ispin))
326 END DO
327 END IF
328 END IF
329
330 DO ispin = 1, nspins
331 CALL pw_scale(vxc_rho(ispin), -alpha*vxc_rho(ispin)%pw_grid%dvol)
332
333 CALL integrate_v_rspace(v_rspace=vxc_rho(ispin), &
334 pmat=density_matrix(ispin), &
335 hmat=ks_matrix(ispin), &
336 qs_env=qs_env, &
337 calculate_forces=calc_force, &
338 task_list_external=kg_env%subset(isub)%task_list)
339 ! clean up vxc_rho
340 CALL auxbas_pw_pool%give_back_pw(vxc_rho(ispin))
341 IF (ASSOCIATED(vxc_tau)) THEN
342 CALL pw_scale(vxc_tau(ispin), -alpha*vxc_tau(ispin)%pw_grid%dvol)
343 CALL integrate_v_rspace(v_rspace=vxc_tau(ispin), &
344 pmat=density_matrix(ispin), &
345 hmat=ks_matrix(ispin), &
346 qs_env=qs_env, &
347 compute_tau=.true., &
348 calculate_forces=calc_force, &
349 task_list_external=kg_env%subset(isub)%task_list)
350 ! clean up vxc_rho
351 CALL auxbas_pw_pool%give_back_pw(vxc_tau(ispin))
352 END IF
353 END DO
354 DEALLOCATE (vxc_rho)
355
356 ekin_mol = ekin_mol + ekin_imol
357
358 IF (use_virial) THEN
359 xcvirial(1:3, 1:3) = xcvirial(1:3, 1:3) + virial%pv_xc(1:3, 1:3)
360 END IF
361
362 END DO
363
364 IF (use_virial) THEN
365 virial%pv_xc(1:3, 1:3) = xcvirial(1:3, 1:3)
366 END IF
367
368 ! clean up rho_struct
369 CALL qs_rho_unset_rho_ao(rho_struct)
370 CALL qs_rho_release(rho_struct)
371 DEALLOCATE (rho_struct)
372 IF (PRESENT(pmat_ext)) THEN
373 CALL qs_rho_unset_rho_ao(rho1)
374 CALL qs_rho_release(rho1)
375 DEALLOCATE (rho1)
376 END IF
377
378 CALL timestop(handle)
379
380 END SUBROUTINE kg_ekin_embed
381
382! **************************************************************************************************
383!> \brief ...
384!> \param qs_env ...
385!> \param kg_env ...
386!> \param ks_matrix ...
387!> \param ekin_mol ...
388!> \param calc_force ...
389! **************************************************************************************************
390 SUBROUTINE kg_ekin_embed_lri(qs_env, kg_env, ks_matrix, ekin_mol, calc_force)
391 TYPE(qs_environment_type), POINTER :: qs_env
392 TYPE(kg_environment_type), POINTER :: kg_env
393 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_matrix
394 REAL(kind=dp), INTENT(out) :: ekin_mol
395 LOGICAL :: calc_force
396
397 CHARACTER(LEN=*), PARAMETER :: routinen = 'kg_ekin_embed_lri'
398
399 INTEGER :: color, handle, iatom, ikind, imol, &
400 ispin, isub, natom, nkind, nspins
401 INTEGER, ALLOCATABLE, DIMENSION(:) :: atomlist
402 LOGICAL :: use_virial
403 REAL(kind=dp) :: ekin_imol
404 REAL(kind=dp), DIMENSION(3, 3) :: xcvirial
405 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
406 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: density_matrix, ksmat
407 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: pmat
408 TYPE(dft_control_type), POINTER :: dft_control
409 TYPE(lri_density_type), POINTER :: lri_density
410 TYPE(lri_environment_type), POINTER :: lri_env
411 TYPE(lri_kind_type), DIMENSION(:), POINTER :: lri_v_int
412 TYPE(mp_para_env_type), POINTER :: para_env
413 TYPE(pw_env_type), POINTER :: pw_env
414 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
415 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: vxc_rho, vxc_tau
416 TYPE(qs_ks_env_type), POINTER :: ks_env
417 TYPE(qs_rho_type), POINTER :: old_rho, rho_struct
418 TYPE(virial_type), POINTER :: virial
419
420 CALL timeset(routinen, handle)
421
422 NULLIFY (vxc_rho, vxc_tau, old_rho, rho_struct, ks_env)
423
424 CALL get_qs_env(qs_env, dft_control=dft_control)
425
426 ! get set of molecules, natom, dft_control, pw_env
427 CALL get_qs_env(qs_env, &
428 ks_env=ks_env, &
429 rho=old_rho, &
430 natom=natom, &
431 dft_control=dft_control, &
432 virial=virial, &
433 para_env=para_env, &
434 pw_env=pw_env)
435
436 nspins = dft_control%nspins
437 use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
438 use_virial = use_virial .AND. calc_force
439
440 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
441
442 ! get the density matrix
443 CALL qs_rho_get(old_rho, rho_ao=density_matrix)
444 ! allocate and initialize the density
445 ALLOCATE (rho_struct)
446 CALL qs_rho_create(rho_struct)
447 ! set the density matrix to the blocked matrix
448 CALL qs_rho_set(rho_struct, rho_ao=density_matrix) ! blocked_matrix
449 CALL qs_rho_rebuild(rho_struct, qs_env, rebuild_ao=.false., rebuild_grids=.true.)
450
451 CALL get_qs_env(qs_env, lri_env=lri_env, lri_density=lri_density, nkind=nkind)
452 IF (lri_env%exact_1c_terms) THEN
453 cpabort(" KG with LRI and exact one-center terms not implemented")
454 END IF
455 ALLOCATE (atomlist(natom))
456 DO ispin = 1, nspins
457 lri_v_int => lri_density%lri_coefs(ispin)%lri_kinds
458 DO ikind = 1, nkind
459 lri_v_int(ikind)%v_int = 0.0_dp
460 IF (calc_force) THEN
461 lri_v_int(ikind)%v_dadr = 0.0_dp
462 lri_v_int(ikind)%v_dfdr = 0.0_dp
463 END IF
464 END DO
465 END DO
466
467 ! full density kinetic energy term
468 atomlist = 1
469 CALL lri_kg_rho_update(rho_struct, qs_env, lri_env, lri_density, atomlist)
470 ekin_imol = 0.0_dp
471 CALL qs_vxc_create(ks_env=ks_env, rho_struct=rho_struct, xc_section=kg_env%xc_section_kg, &
472 vxc_rho=vxc_rho, vxc_tau=vxc_tau, exc=ekin_imol)
473 IF (ASSOCIATED(vxc_tau)) THEN
474 cpabort(" KG with meta-kinetic energy functionals not implemented")
475 END IF
476 DO ispin = 1, nspins
477 CALL pw_scale(vxc_rho(ispin), vxc_rho(ispin)%pw_grid%dvol)
478 lri_v_int => lri_density%lri_coefs(ispin)%lri_kinds
479 CALL integrate_v_rspace_one_center(vxc_rho(ispin), qs_env, lri_v_int, calc_force, "LRI_AUX")
480 CALL auxbas_pw_pool%give_back_pw(vxc_rho(ispin))
481 END DO
482 DEALLOCATE (vxc_rho)
483 ekin_mol = -ekin_imol
484 xcvirial(1:3, 1:3) = 0.0_dp
485 IF (use_virial) xcvirial(1:3, 1:3) = xcvirial(1:3, 1:3) - virial%pv_xc(1:3, 1:3)
486
487 ! loop over all subsets
488 DO isub = 1, kg_env%nsubsets
489 atomlist = 0
490 DO iatom = 1, natom
491 imol = kg_env%atom_to_molecule(iatom)
492 color = kg_env%subset_of_mol(imol)
493 IF (color == isub) atomlist(iatom) = 1
494 END DO
495 CALL lri_kg_rho_update(rho_struct, qs_env, lri_env, lri_density, atomlist)
496
497 ekin_imol = 0.0_dp
498 ! calc Hohenberg-Kohn kin. energy of the density corresp. to the remaining molecular block(s)
499 CALL qs_vxc_create(ks_env=ks_env, rho_struct=rho_struct, xc_section=kg_env%xc_section_kg, &
500 vxc_rho=vxc_rho, vxc_tau=vxc_tau, exc=ekin_imol)
501 ekin_mol = ekin_mol + ekin_imol
502
503 DO ispin = 1, nspins
504 CALL pw_scale(vxc_rho(ispin), -vxc_rho(ispin)%pw_grid%dvol)
505 lri_v_int => lri_density%lri_coefs(ispin)%lri_kinds
506 CALL integrate_v_rspace_one_center(vxc_rho(ispin), qs_env, &
507 lri_v_int, calc_force, &
508 "LRI_AUX", atomlist=atomlist)
509 ! clean up vxc_rho
510 CALL auxbas_pw_pool%give_back_pw(vxc_rho(ispin))
511 END DO
512 DEALLOCATE (vxc_rho)
513
514 IF (use_virial) THEN
515 xcvirial(1:3, 1:3) = xcvirial(1:3, 1:3) + virial%pv_xc(1:3, 1:3)
516 END IF
517
518 END DO
519
520 IF (use_virial) THEN
521 virial%pv_xc(1:3, 1:3) = xcvirial(1:3, 1:3)
522 END IF
523
524 CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set)
525 ALLOCATE (ksmat(1))
526 DO ispin = 1, nspins
527 lri_v_int => lri_density%lri_coefs(ispin)%lri_kinds
528 DO ikind = 1, nkind
529 CALL para_env%sum(lri_v_int(ikind)%v_int)
530 END DO
531 ksmat(1)%matrix => ks_matrix(ispin)%matrix
532 CALL calculate_lri_ks_matrix(lri_env, lri_v_int, ksmat, atomic_kind_set)
533 END DO
534 IF (calc_force) THEN
535 pmat(1:nspins, 1:1) => density_matrix(1:nspins)
536 CALL calculate_lri_forces(lri_env, lri_density, qs_env, pmat, atomic_kind_set)
537 END IF
538 DEALLOCATE (atomlist, ksmat)
539
540 ! clean up rho_struct
541 CALL qs_rho_unset_rho_ao(rho_struct)
542 CALL qs_rho_release(rho_struct)
543 DEALLOCATE (rho_struct)
544
545 CALL timestop(handle)
546
547 END SUBROUTINE kg_ekin_embed_lri
548
549! **************************************************************************************************
550!> \brief ...
551!> \param qs_env ...
552!> \param kg_env ...
553!> \param ks_matrix ...
554!> \param ekin_mol ...
555!> \param calc_force ...
556!> \param do_kernel Contribution of kinetic energy functional to kernel in response calculation
557!> \param pmat_ext Response density used to fold 2nd deriv or to integrate kinetic energy functional
558! **************************************************************************************************
559 SUBROUTINE kg_ekin_ri_embed(qs_env, kg_env, ks_matrix, ekin_mol, calc_force, &
560 do_kernel, pmat_ext)
561 TYPE(qs_environment_type), POINTER :: qs_env
562 TYPE(kg_environment_type), POINTER :: kg_env
563 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_matrix
564 REAL(kind=dp), INTENT(out) :: ekin_mol
565 LOGICAL :: calc_force, do_kernel
566 TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
567 POINTER :: pmat_ext
568
569 CHARACTER(LEN=*), PARAMETER :: routinen = 'kg_ekin_ri_embed'
570
571 INTEGER :: color, handle, iatom, ikind, imol, &
572 iounit, ispin, isub, natom, nkind, &
573 nspins
574 INTEGER, ALLOCATABLE, DIMENSION(:) :: atomlist
575 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index
576 LOGICAL :: use_virial
577 REAL(kind=dp) :: alpha, ekin_imol
578 REAL(kind=dp), DIMENSION(3, 3) :: xcvirial
579 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
580 TYPE(cp_logger_type), POINTER :: logger
581 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: density_matrix, ksmat
582 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: pmat
583 TYPE(dft_control_type), POINTER :: dft_control
584 TYPE(lri_density_type), POINTER :: lri_density, lri_rho1
585 TYPE(lri_environment_type), POINTER :: lri_env, lri_env1
586 TYPE(lri_kind_type), DIMENSION(:), POINTER :: lri_v_int
587 TYPE(mp_para_env_type), POINTER :: para_env
588 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho1_g
589 TYPE(pw_env_type), POINTER :: pw_env
590 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
591 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho1_r, tau1_r, vxc_rho, vxc_tau
592 TYPE(qs_ks_env_type), POINTER :: ks_env
593 TYPE(qs_rho_type), POINTER :: rho, rho1, rho_struct
594 TYPE(section_vals_type), POINTER :: xc_section
595 TYPE(virial_type), POINTER :: virial
596
597 CALL timeset(routinen, handle)
598
599 logger => cp_get_default_logger()
600 iounit = cp_logger_get_default_unit_nr(logger)
601
602 CALL get_qs_env(qs_env, &
603 ks_env=ks_env, &
604 rho=rho, &
605 natom=natom, &
606 nkind=nkind, &
607 dft_control=dft_control, &
608 virial=virial, &
609 para_env=para_env, &
610 pw_env=pw_env)
611
612 nspins = dft_control%nspins
613 use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
614 use_virial = use_virial .AND. calc_force
615
616 ! Kernel potential in response calculation (no forces calculated at this point)
617 ! requires spin-factor
618 ! alpha = 2 closed-shell
619 ! alpha = 1 open-shell
620 alpha = 1.0_dp
621 IF (do_kernel .AND. .NOT. calc_force .AND. nspins == 1) alpha = 2.0_dp
622
623 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
624
625 ! get the density matrix
626 CALL qs_rho_get(rho, rho_ao=density_matrix)
627 ! allocate and initialize the density
628 NULLIFY (rho_struct)
629 ALLOCATE (rho_struct)
630 CALL qs_rho_create(rho_struct)
631 ! set the density matrix to the blocked matrix
632 CALL qs_rho_set(rho_struct, rho_ao=density_matrix)
633 CALL qs_rho_rebuild(rho_struct, qs_env, rebuild_ao=.false., rebuild_grids=.true.)
634
635 CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set)
636 ALLOCATE (cell_to_index(1, 1, 1))
637 cell_to_index(1, 1, 1) = 1
638 lri_env => kg_env%lri_env
639 lri_density => kg_env%lri_density
640
641 NULLIFY (pmat)
642 ALLOCATE (pmat(nspins, 1))
643 DO ispin = 1, nspins
644 pmat(ispin, 1)%matrix => density_matrix(ispin)%matrix
645 END DO
646 CALL calculate_lri_densities(lri_env, lri_density, qs_env, pmat, cell_to_index, &
647 rho_struct, atomic_kind_set, para_env, response_density=.false.)
648 kg_env%lri_density => lri_density
649
650 DEALLOCATE (pmat)
651
652 IF (PRESENT(pmat_ext)) THEN
653 ! If external density associated then it is needed either for
654 ! 1) folding of second derivative while partially integrating, or
655 ! 2) integration of response forces
656 NULLIFY (rho1)
657 ALLOCATE (rho1)
658 CALL qs_rho_create(rho1)
659 CALL qs_rho_set(rho1, rho_ao=pmat_ext)
660 CALL qs_rho_rebuild(rho1, qs_env, rebuild_ao=.false., rebuild_grids=.true.)
661
662 lri_env1 => kg_env%lri_env1
663 lri_rho1 => kg_env%lri_rho1
664 ! calculate external density as LRI-densities
665 NULLIFY (pmat)
666 ALLOCATE (pmat(nspins, 1))
667 DO ispin = 1, nspins
668 pmat(ispin, 1)%matrix => pmat_ext(ispin)%matrix
669 END DO
670 CALL calculate_lri_densities(lri_env1, lri_rho1, qs_env, pmat, cell_to_index, &
671 rho1, atomic_kind_set, para_env, response_density=.false.)
672 kg_env%lri_rho1 => lri_rho1
673 DEALLOCATE (pmat)
674
675 END IF
676
677 ! XC-section pointing to kinetic energy functional in KG environment
678 NULLIFY (xc_section)
679 xc_section => kg_env%xc_section_kg
680
681 ! full density kinetic energy term
682 ekin_imol = 0.0_dp
683 NULLIFY (vxc_rho, vxc_tau)
684
685 ! calculate xc potential or kernel
686 IF (do_kernel) THEN
687 ! kernel total
688 ! derivation wrt to rho_struct and evaluation at rho_struct
689 CALL qs_rho_get(rho1, rho_r=rho1_r, rho_g=rho1_g, tau_r=tau1_r)
690 CALL create_kernel(qs_env, &
691 vxc=vxc_rho, &
692 vxc_tau=vxc_tau, &
693 rho=rho_struct, &
694 rho1_r=rho1_r, &
695 rho1_g=rho1_g, &
696 tau1_r=tau1_r, &
697 xc_section=xc_section)
698 ELSE
699 ! vxc total
700 CALL qs_vxc_create(ks_env=ks_env, &
701 rho_struct=rho_struct, &
702 xc_section=xc_section, &
703 vxc_rho=vxc_rho, &
704 vxc_tau=vxc_tau, &
705 exc=ekin_imol)
706
707 END IF
708
709 IF (ASSOCIATED(vxc_tau)) THEN
710 cpabort(" KG with meta-kinetic energy functionals not implemented")
711 END IF
712
713 DO ispin = 1, nspins
714 CALL pw_scale(vxc_rho(ispin), alpha*vxc_rho(ispin)%pw_grid%dvol)
715
716 IF (PRESENT(pmat_ext) .AND. .NOT. do_kernel) THEN
717 ! int w/ pmat_ext
718 lri_v_int => lri_rho1%lri_coefs(ispin)%lri_kinds
719 ELSE
720 ! int w/ rho_ao
721 lri_v_int => lri_density%lri_coefs(ispin)%lri_kinds
722 END IF
723 CALL integrate_v_rspace_one_center(vxc_rho(ispin), qs_env, lri_v_int, calc_force, "LRI_AUX")
724 CALL auxbas_pw_pool%give_back_pw(vxc_rho(ispin))
725 END DO
726
727 DEALLOCATE (vxc_rho)
728 ekin_mol = -ekin_imol
729 xcvirial(1:3, 1:3) = 0.0_dp
730 IF (use_virial) xcvirial(1:3, 1:3) = xcvirial(1:3, 1:3) - virial%pv_xc(1:3, 1:3)
731
732 ! loop over all subsets
733 ALLOCATE (atomlist(natom))
734 DO isub = 1, kg_env%nsubsets
735 atomlist = 0
736 DO iatom = 1, natom
737 imol = kg_env%atom_to_molecule(iatom)
738 color = kg_env%subset_of_mol(imol)
739 IF (color == isub) atomlist(iatom) = 1
740 END DO
741 ! update ground-state density
742 CALL lri_kg_rho_update(rho_struct, qs_env, lri_env, lri_density, atomlist)
743
744 ! Same for external (response) density if present
745 IF (PRESENT(pmat_ext)) THEN
746 ! update response density
747 CALL lri_kg_rho_update(rho1, qs_env, lri_env1, lri_rho1, atomlist)
748 END IF
749
750 ekin_imol = 0.0_dp
751 ! calc Hohenberg-Kohn kin. energy of the density corresp. to the remaining molecular block(s)
752 NULLIFY (vxc_rho, vxc_tau)
753
754 ! calculate xc potential or kernel
755 IF (do_kernel) THEN
756 ! subsys kernel
757 CALL qs_rho_get(rho1, rho_r=rho1_r, rho_g=rho1_g, tau_r=tau1_r)
758 CALL create_kernel(qs_env, &
759 vxc=vxc_rho, &
760 vxc_tau=vxc_tau, &
761 rho=rho_struct, &
762 rho1_r=rho1_r, &
763 rho1_g=rho1_g, &
764 tau1_r=tau1_r, &
765 xc_section=xc_section)
766 ELSE
767
768 ! subsys xc-potential
769 CALL qs_vxc_create(ks_env=ks_env, &
770 rho_struct=rho_struct, &
771 xc_section=xc_section, &
772 vxc_rho=vxc_rho, &
773 vxc_tau=vxc_tau, &
774 exc=ekin_imol)
775 END IF
776 ekin_mol = ekin_mol + ekin_imol
777
778 DO ispin = 1, nspins
779 CALL pw_scale(vxc_rho(ispin), -alpha*vxc_rho(ispin)%pw_grid%dvol)
780
781 IF (PRESENT(pmat_ext) .AND. .NOT. do_kernel) THEN
782 ! int w/ pmat_ext
783 lri_v_int => lri_rho1%lri_coefs(ispin)%lri_kinds
784 ELSE
785 ! int w/ rho_ao
786 lri_v_int => lri_density%lri_coefs(ispin)%lri_kinds
787 END IF
788
789 CALL integrate_v_rspace_one_center(vxc_rho(ispin), qs_env, &
790 lri_v_int, calc_force, &
791 "LRI_AUX", atomlist=atomlist)
792 ! clean up vxc_rho
793 CALL auxbas_pw_pool%give_back_pw(vxc_rho(ispin))
794 END DO
795 DEALLOCATE (vxc_rho)
796
797 IF (use_virial) THEN
798 xcvirial(1:3, 1:3) = xcvirial(1:3, 1:3) + virial%pv_xc(1:3, 1:3)
799 END IF
800
801 END DO
802
803 IF (use_virial) THEN
804 virial%pv_xc(1:3, 1:3) = xcvirial(1:3, 1:3)
805 END IF
806
807 ALLOCATE (ksmat(1))
808 DO ispin = 1, nspins
809 ksmat(1)%matrix => ks_matrix(ispin)%matrix
810 IF (PRESENT(pmat_ext) .AND. .NOT. do_kernel) THEN
811 ! KS int with rho_ext"
812 lri_v_int => lri_rho1%lri_coefs(ispin)%lri_kinds
813 DO ikind = 1, nkind
814 CALL para_env%sum(lri_v_int(ikind)%v_int)
815 END DO
816 CALL calculate_lri_ks_matrix(lri_env1, lri_v_int, ksmat, atomic_kind_set)
817 ELSE
818 ! KS int with rho_ao"
819 lri_v_int => lri_density%lri_coefs(ispin)%lri_kinds
820 DO ikind = 1, nkind
821 CALL para_env%sum(lri_v_int(ikind)%v_int)
822 END DO
823 CALL calculate_lri_ks_matrix(lri_env, lri_v_int, ksmat, atomic_kind_set)
824 END IF
825
826 END DO
827 IF (calc_force) THEN
828
829 NULLIFY (pmat)
830 ALLOCATE (pmat(nspins, 1))
831
832 IF (PRESENT(pmat_ext) .AND. .NOT. do_kernel) THEN
833 ! Forces with rho_ext
834 DO ispin = 1, nspins
835 pmat(ispin, 1)%matrix => pmat_ext(ispin)%matrix
836 END DO
837 CALL calculate_lri_forces(lri_env1, lri_rho1, qs_env, pmat, atomic_kind_set)
838 ELSE
839 ! Forces with rho_ao
840 DO ispin = 1, nspins
841 pmat(ispin, 1)%matrix => density_matrix(ispin)%matrix
842 END DO
843 CALL calculate_lri_forces(lri_env, lri_density, qs_env, pmat, atomic_kind_set)
844 END IF
845
846 DEALLOCATE (pmat)
847
848 END IF
849 DEALLOCATE (atomlist, ksmat)
850
851 ! clean up rho_struct
852 CALL qs_rho_unset_rho_ao(rho_struct)
853 CALL qs_rho_release(rho_struct)
854 DEALLOCATE (rho_struct)
855 IF (PRESENT(pmat_ext)) THEN
856 CALL qs_rho_unset_rho_ao(rho1)
857 CALL qs_rho_release(rho1)
858 DEALLOCATE (rho1)
859 END IF
860 DEALLOCATE (cell_to_index)
861
862 CALL timestop(handle)
863
864 END SUBROUTINE kg_ekin_ri_embed
865
866! **************************************************************************************************
867!> \brief ...
868!> \param qs_env ...
869!> \param ks_matrix ...
870!> \param ekin_mol ...
871! **************************************************************************************************
872 SUBROUTINE kg_ekin_atomic(qs_env, ks_matrix, ekin_mol)
873 TYPE(qs_environment_type), POINTER :: qs_env
874 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_matrix
875 REAL(kind=dp), INTENT(out) :: ekin_mol
876
877 CHARACTER(LEN=*), PARAMETER :: routinen = 'kg_ekin_atomic'
878
879 INTEGER :: handle, ispin, nspins
880 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: density_matrix, tnadd_matrix
881 TYPE(kg_environment_type), POINTER :: kg_env
882 TYPE(qs_rho_type), POINTER :: rho
883
884 NULLIFY (rho, kg_env, density_matrix, tnadd_matrix)
885
886 CALL timeset(routinen, handle)
887 CALL get_qs_env(qs_env, kg_env=kg_env, rho=rho)
888
889 nspins = SIZE(ks_matrix)
890 ! get the density matrix
891 CALL qs_rho_get(rho, rho_ao=density_matrix)
892 ! get the tnadd matrix
893 tnadd_matrix => kg_env%tnadd_mat
894
895 ekin_mol = 0.0_dp
896 DO ispin = 1, nspins
897 CALL dbcsr_dot(tnadd_matrix(1)%matrix, density_matrix(ispin)%matrix, ekin_mol)
898 CALL dbcsr_add(ks_matrix(ispin)%matrix, tnadd_matrix(1)%matrix, &
899 alpha_scalar=1.0_dp, beta_scalar=1.0_dp)
900 END DO
901 ! definition is inverted (see qs_ks_methods)
902 ekin_mol = -ekin_mol
903
904 CALL timestop(handle)
905
906 END SUBROUTINE kg_ekin_atomic
907
908END MODULE kg_correction
pw_methods::pw_integral_ab
Definition pw_methods.F:221
pw_methods::pw_scale
Definition pw_methods.F:93
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:251
cp_dbcsr_contrib
Definition cp_dbcsr_contrib.F:8
cp_dbcsr_contrib::dbcsr_dot
subroutine, public dbcsr_dot(matrix_a, matrix_b, trace)
Computes the dot product of two matrices, also known as the trace of their matrix product.
Definition cp_dbcsr_contrib.F:367
cp_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:88
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:1152
input_constants::kg_tnadd_embed_ri
integer, parameter, public kg_tnadd_embed_ri
Definition input_constants.F:1152
input_constants::kg_tnadd_embed
integer, parameter, public kg_tnadd_embed
Definition input_constants.F:1152
input_constants::kg_tnadd_atomic
integer, parameter, public kg_tnadd_atomic
Definition input_constants.F:1152
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
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:88
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, 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, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, ecoul_1c, rho0_s_rs, rho0_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)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:514
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:377
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:98
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)
calculates and allocates the xc potential, already reducing it to the dependence on rho and the one o...
Definition qs_vxc.F:98
virial_types
Definition virial_types.F:13
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:570
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:170
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:763
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:217
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:136
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