(git:e7e05ae)
kg_correction.F
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1 !--------------------------------------------------------------------------------------------------!
2 ! CP2K: A general program to perform molecular dynamics simulations !
3 ! Copyright 2000-2024 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 ! **************************************************************************************************
14 MODULE kg_correction
15  USE atomic_kind_types, ONLY: atomic_kind_type
16  USE cp_control_types, ONLY: dft_control_type
17  USE cp_log_handling, ONLY: cp_get_default_logger,&
18  cp_logger_get_default_unit_nr,&
19  cp_logger_type
20  USE dbcsr_api, ONLY: dbcsr_add,&
21  dbcsr_dot,&
22  dbcsr_p_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 
71 CONTAINS
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 
908 END MODULE kg_correction
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_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:1130
input_constants::kg_tnadd_embed_ri
integer, parameter, public kg_tnadd_embed_ri
Definition: input_constants.F:1130
input_constants::kg_tnadd_embed
integer, parameter, public kg_tnadd_embed
Definition: input_constants.F:1130
input_constants::kg_tnadd_atomic
integer, parameter, public kg_tnadd_atomic
Definition: input_constants.F:1130
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_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, 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, rhs)
Get the QUICKSTEP environment.
Definition: qs_environment_types.F:502
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:375
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:96
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:99
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:113
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