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qs_kpp1_env_methods.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 module that builds the second order perturbation kernel
10 !> kpp1 = delta_rho|_P delta_rho|_P E drho(P1) drho
11 !> \par History
12 !> 07.2002 created [fawzi]
13 !> \author Fawzi Mohamed
14 ! **************************************************************************************************
15 MODULE qs_kpp1_env_methods
16  USE admm_types, ONLY: admm_type,&
17  get_admm_env
18  USE atomic_kind_types, ONLY: atomic_kind_type
19  USE cp_control_types, ONLY: dft_control_type
20  USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set,&
21  dbcsr_deallocate_matrix_set
22  USE cp_log_handling, ONLY: cp_get_default_logger,&
23  cp_logger_type,&
24  cp_to_string
25  USE cp_output_handling, ONLY: cp_print_key_finished_output,&
26  cp_print_key_should_output,&
27  cp_print_key_unit_nr
28  USE dbcsr_api, ONLY: dbcsr_add,&
29  dbcsr_copy,&
30  dbcsr_p_type,&
31  dbcsr_scale,&
32  dbcsr_set
33  USE hartree_local_methods, ONLY: vh_1c_gg_integrals
34  USE input_constants, ONLY: do_admm_aux_exch_func_none,&
35  do_method_gapw,&
36  do_method_gapw_xc,&
37  tddfpt_excitations,&
38  tddfpt_triplet
39  USE input_section_types, ONLY: section_get_ival,&
40  section_vals_get,&
41  section_vals_get_subs_vals,&
42  section_vals_type,&
43  section_vals_val_get
44  USE kahan_sum, ONLY: accurate_sum
45  USE kinds, ONLY: dp
46  USE lri_environment_types, ONLY: lri_density_type,&
47  lri_environment_type,&
48  lri_kind_type
49  USE lri_ks_methods, ONLY: calculate_lri_ks_matrix
50  USE message_passing, ONLY: mp_para_env_type
51  USE pw_env_types, ONLY: pw_env_get,&
52  pw_env_type
53  USE pw_methods, ONLY: pw_axpy,&
54  pw_copy,&
55  pw_integrate_function,&
56  pw_scale,&
57  pw_transfer
58  USE pw_poisson_methods, ONLY: pw_poisson_solve
59  USE pw_poisson_types, ONLY: pw_poisson_type
60  USE pw_pool_types, ONLY: pw_pool_type
61  USE pw_types, ONLY: pw_c1d_gs_type,&
62  pw_r3d_rs_type
63  USE qs_energy_types, ONLY: allocate_qs_energy,&
64  deallocate_qs_energy,&
65  qs_energy_type
66  USE qs_environment_types, ONLY: get_qs_env,&
67  qs_environment_type
68  USE qs_gapw_densities, ONLY: prepare_gapw_den
69  USE qs_integrate_potential, ONLY: integrate_v_rspace,&
70  integrate_v_rspace_diagonal,&
71  integrate_v_rspace_one_center
72  USE qs_kpp1_env_types, ONLY: qs_kpp1_env_type
73  USE qs_ks_atom, ONLY: update_ks_atom
74  USE qs_ks_methods, ONLY: qs_ks_build_kohn_sham_matrix
75  USE qs_p_env_types, ONLY: qs_p_env_type
76  USE qs_rho0_ggrid, ONLY: integrate_vhg0_rspace
77  USE qs_rho_atom_types, ONLY: rho_atom_type
78  USE qs_rho_types, ONLY: qs_rho_get,&
79  qs_rho_type
80  USE qs_vxc_atom, ONLY: calculate_xc_2nd_deriv_atom
81  USE xc, ONLY: xc_calc_2nd_deriv,&
82  xc_prep_2nd_deriv
83  USE xc_derivative_set_types, ONLY: xc_dset_release
84  USE xc_rho_set_types, ONLY: xc_rho_set_release
85 #include "./base/base_uses.f90"
86 
87  IMPLICIT NONE
88 
89  PRIVATE
90 
91  LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .true.
92  CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_kpp1_env_methods'
93 
94  PUBLIC :: kpp1_create, &
95  kpp1_calc_k_p_p1, &
96  kpp1_calc_k_p_p1_fdiff, &
97  kpp1_did_change, &
98  kpp1_check_i_alloc, &
99  calc_kpp1
100 
101 CONTAINS
102 
103 ! **************************************************************************************************
104 !> \brief allocates and initializes a kpp1_env
105 !> \param kpp1_env the environment to initialize
106 !> \par History
107 !> 07.2002 created [fawzi]
108 !> \author Fawzi Mohamed
109 ! **************************************************************************************************
110  SUBROUTINE kpp1_create(kpp1_env)
111  TYPE(qs_kpp1_env_type) :: kpp1_env
112 
113  NULLIFY (kpp1_env%v_ao, kpp1_env%rho_set, kpp1_env%deriv_set, &
114  kpp1_env%rho_set_admm, kpp1_env%deriv_set_admm)
115  END SUBROUTINE kpp1_create
116 
117 ! **************************************************************************************************
118 !> \brief calculates the k_p_p1 kernel of the perturbation theory
119 !> \param p_env perturbation environment containing kpp1 kernel and kpp1_env
120 !> \param qs_env kpp1's qs_env
121 !> \param rho1 the density that represent the first direction along which
122 !> you should evaluate the derivatives
123 !> \param rho1_xc ...
124 ! **************************************************************************************************
125  SUBROUTINE kpp1_calc_k_p_p1(p_env, qs_env, rho1, rho1_xc)
126 
127  TYPE(qs_p_env_type) :: p_env
128  TYPE(qs_environment_type), POINTER :: qs_env
129  TYPE(qs_rho_type), POINTER :: rho1
130  TYPE(qs_rho_type), OPTIONAL, POINTER :: rho1_xc
131 
132  CHARACTER(len=*), PARAMETER :: routinen = 'kpp1_calc_k_p_p1'
133 
134  INTEGER :: excitations, handle, res_etype
135  LOGICAL :: do_excitations, do_triplet, explicit, &
136  lsd_singlets
137  TYPE(section_vals_type), POINTER :: input, xc_section
138 
139  CALL timeset(routinen, handle)
140 
141  NULLIFY (input)
142 
143  cpassert(ASSOCIATED(rho1))
144 
145  CALL get_qs_env(qs_env=qs_env, &
146  input=input)
147 
148  CALL section_vals_val_get(input, "DFT%EXCITATIONS", &
149  i_val=excitations)
150  CALL section_vals_val_get(input, "DFT%TDDFPT%LSD_SINGLETS", &
151  l_val=lsd_singlets)
152  CALL section_vals_val_get(input, "DFT%TDDFPT%RES_ETYPE", &
153  i_val=res_etype)
154 
155  xc_section => section_vals_get_subs_vals(input, "DFT%XC")
156  IF (excitations == tddfpt_excitations) THEN
157  xc_section => section_vals_get_subs_vals(input, "DFT%TDDFPT%XC")
158  CALL section_vals_get(xc_section, explicit=explicit)
159  IF (.NOT. explicit) THEN
160  xc_section => section_vals_get_subs_vals(input, "DFT%XC")
161  END IF
162  END IF
163 
164  do_excitations = (excitations == tddfpt_excitations)
165  do_triplet = (res_etype == tddfpt_triplet)
166 
167  CALL calc_kpp1(rho1_xc, rho1, xc_section, .true., &
168  lsd_singlets, .false., do_excitations, &
169  do_triplet, qs_env, p_env)
170 
171  CALL timestop(handle)
172  END SUBROUTINE kpp1_calc_k_p_p1
173 
174 ! **************************************************************************************************
175 !> \brief ...
176 !> \param rho1_xc ...
177 !> \param rho1 ...
178 !> \param xc_section ...
179 !> \param do_tddft ...
180 !> \param lsd_singlets ...
181 !> \param lrigpw ...
182 !> \param do_excitations ...
183 !> \param do_triplet ...
184 !> \param qs_env ...
185 !> \param p_env ...
186 !> \param calc_forces ...
187 !> \param calc_virial ...
188 !> \param virial ...
189 ! **************************************************************************************************
190  SUBROUTINE calc_kpp1(rho1_xc, rho1, xc_section, do_tddft, lsd_singlets, lrigpw, &
191  do_excitations, do_triplet, qs_env, p_env, calc_forces, &
192  calc_virial, virial)
193 
194  TYPE(qs_rho_type), POINTER :: rho1_xc, rho1
195  TYPE(section_vals_type), POINTER :: xc_section
196  LOGICAL, INTENT(IN) :: do_tddft, lsd_singlets, lrigpw, &
197  do_excitations, do_triplet
198  TYPE(qs_environment_type), POINTER :: qs_env
199  TYPE(qs_p_env_type) :: p_env
200  LOGICAL, INTENT(IN), OPTIONAL :: calc_forces, calc_virial
201  REAL(kind=dp), DIMENSION(3, 3), INTENT(INOUT), &
202  OPTIONAL :: virial
203 
204  CHARACTER(len=*), PARAMETER :: routinen = 'calc_kpp1'
205 
206  INTEGER :: handle, ikind, ispin, nkind, ns, nspins, &
207  output_unit
208  LOGICAL :: gapw, gapw_xc, lsd, my_calc_forces
209  REAL(kind=dp) :: alpha, energy_hartree, energy_hartree_1c
210  TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
211  TYPE(cp_logger_type), POINTER :: logger
212  TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: k1mat, rho_ao
213  TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: ksmat, psmat
214  TYPE(lri_density_type), POINTER :: lri_density
215  TYPE(lri_environment_type), POINTER :: lri_env
216  TYPE(lri_kind_type), DIMENSION(:), POINTER :: lri_v_int
217  TYPE(mp_para_env_type), POINTER :: para_env
218  TYPE(pw_c1d_gs_type) :: rho1_tot_gspace
219  TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho1_g, rho1_g_pw
220  TYPE(pw_env_type), POINTER :: pw_env
221  TYPE(pw_poisson_type), POINTER :: poisson_env
222  TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
223  TYPE(pw_r3d_rs_type) :: v_hartree_rspace
224  TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho1_r, rho1_r_pw, tau1_r, tau1_r_pw, &
225  v_rspace_new, v_xc, v_xc_tau
226  TYPE(qs_rho_type), POINTER :: rho
227  TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho1_atom_set, rho_atom_set
228  TYPE(section_vals_type), POINTER :: input, scf_section
229 
230  CALL timeset(routinen, handle)
231 
232  NULLIFY (v_xc, rho1_g, pw_env, rho1_g_pw, tau1_r_pw)
233  logger => cp_get_default_logger()
234 
235  cpassert(ASSOCIATED(p_env%kpp1))
236  cpassert(ASSOCIATED(p_env%kpp1_env))
237  cpassert(ASSOCIATED(rho1))
238 
239  nspins = SIZE(p_env%kpp1)
240  lsd = (nspins == 2)
241 
242  my_calc_forces = .false.
243  IF (PRESENT(calc_forces)) my_calc_forces = calc_forces
244 
245  CALL get_qs_env(qs_env, &
246  pw_env=pw_env, &
247  input=input, &
248  para_env=para_env, &
249  rho=rho)
250 
251  cpassert(ASSOCIATED(rho1))
252 
253  IF (lrigpw) THEN
254  CALL get_qs_env(qs_env, &
255  lri_env=lri_env, &
256  lri_density=lri_density, &
257  atomic_kind_set=atomic_kind_set)
258  END IF
259 
260  gapw = (section_get_ival(input, "DFT%QS%METHOD") == do_method_gapw)
261  gapw_xc = (section_get_ival(input, "DFT%QS%METHOD") == do_method_gapw_xc)
262  IF (gapw_xc) THEN
263  cpassert(ASSOCIATED(rho1_xc))
264  END IF
265 
266  CALL kpp1_check_i_alloc(p_env%kpp1_env, qs_env, do_excitations, lsd_singlets, do_triplet)
267 
268  CALL qs_rho_get(rho, rho_ao=rho_ao)
269  CALL qs_rho_get(rho1, rho_g=rho1_g)
270 
271  ! gets the tmp grids
272  cpassert(ASSOCIATED(pw_env))
273  CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
274  poisson_env=poisson_env)
275  CALL auxbas_pw_pool%create_pw(v_hartree_rspace)
276 
277  IF (gapw .OR. gapw_xc) &
278  CALL prepare_gapw_den(qs_env, p_env%local_rho_set, do_rho0=(.NOT. gapw_xc))
279 
280  ! *** calculate the hartree potential on the total density ***
281  CALL auxbas_pw_pool%create_pw(rho1_tot_gspace)
282 
283  CALL pw_copy(rho1_g(1), rho1_tot_gspace)
284  DO ispin = 2, nspins
285  CALL pw_axpy(rho1_g(ispin), rho1_tot_gspace)
286  END DO
287  IF (gapw) &
288  CALL pw_axpy(p_env%local_rho_set%rho0_mpole%rho0_s_gs, rho1_tot_gspace)
289 
290  scf_section => section_vals_get_subs_vals(input, "DFT%SCF")
291  IF (cp_print_key_should_output(logger%iter_info, scf_section, "PRINT%TOTAL_DENSITIES") &
292  /= 0) THEN
293  output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%TOTAL_DENSITIES", &
294  extension=".scfLog")
295  CALL print_densities(rho1, rho1_tot_gspace, output_unit)
296  CALL cp_print_key_finished_output(output_unit, logger, scf_section, &
297  "PRINT%TOTAL_DENSITIES")
298  END IF
299 
300  IF (.NOT. (nspins == 1 .AND. do_excitations .AND. do_triplet)) THEN
301  block
302  TYPE(pw_c1d_gs_type) :: v_hartree_gspace
303  CALL auxbas_pw_pool%create_pw(v_hartree_gspace)
304  CALL pw_poisson_solve(poisson_env, rho1_tot_gspace, &
305  energy_hartree, &
306  v_hartree_gspace)
307  CALL pw_transfer(v_hartree_gspace, v_hartree_rspace)
308  CALL auxbas_pw_pool%give_back_pw(v_hartree_gspace)
309  END block
310  CALL pw_scale(v_hartree_rspace, v_hartree_rspace%pw_grid%dvol)
311  END IF
312 
313  CALL auxbas_pw_pool%give_back_pw(rho1_tot_gspace)
314 
315  ! *** calculate the xc potential ***
316  IF (gapw_xc) THEN
317  CALL qs_rho_get(rho1_xc, rho_r=rho1_r, tau_r=tau1_r)
318  ELSE
319  CALL qs_rho_get(rho1, rho_r=rho1_r, tau_r=tau1_r)
320  END IF
321 
322  IF (nspins == 1 .AND. do_excitations .AND. &
323  (lsd_singlets .OR. do_triplet)) THEN
324 
325  lsd = .true.
326  ALLOCATE (rho1_r_pw(2))
327  DO ispin = 1, 2
328  CALL rho1_r_pw(ispin)%create(rho1_r(1)%pw_grid)
329  CALL pw_transfer(rho1_r(1), rho1_r_pw(ispin))
330  END DO
331 
332  IF (ASSOCIATED(tau1_r)) THEN
333  ALLOCATE (tau1_r_pw(2))
334  DO ispin = 1, 2
335  CALL tau1_r_pw(ispin)%create(tau1_r(1)%pw_grid)
336  CALL pw_transfer(tau1_r(1), tau1_r_pw(ispin))
337  END DO
338  END IF
339 
340  ELSE
341 
342  rho1_r_pw => rho1_r
343 
344  tau1_r_pw => tau1_r
345 
346  END IF
347 
348  CALL xc_calc_2nd_deriv(v_xc, v_xc_tau, p_env%kpp1_env%deriv_set, p_env%kpp1_env%rho_set, &
349  rho1_r_pw, rho1_g_pw, tau1_r_pw, auxbas_pw_pool, xc_section, .false., &
350  lsd_singlets=lsd_singlets, do_excitations=do_excitations, &
351  do_triplet=do_triplet, do_tddft=do_tddft, &
352  compute_virial=calc_virial, virial_xc=virial)
353 
354  DO ispin = 1, nspins
355  CALL pw_scale(v_xc(ispin), v_xc(ispin)%pw_grid%dvol)
356  END DO
357  v_rspace_new => v_xc
358  IF (SIZE(v_xc) /= nspins) THEN
359  CALL auxbas_pw_pool%give_back_pw(v_xc(2))
360  END IF
361  NULLIFY (v_xc)
362  IF (ASSOCIATED(v_xc_tau)) THEN
363  DO ispin = 1, nspins
364  CALL pw_scale(v_xc_tau(ispin), v_xc_tau(ispin)%pw_grid%dvol)
365  END DO
366  IF (SIZE(v_xc_tau) /= nspins) THEN
367  CALL auxbas_pw_pool%give_back_pw(v_xc_tau(2))
368  END IF
369  END IF
370 
371  IF (gapw .OR. gapw_xc) THEN
372  CALL get_qs_env(qs_env, rho_atom_set=rho_atom_set)
373  rho1_atom_set => p_env%local_rho_set%rho_atom_set
374  CALL calculate_xc_2nd_deriv_atom(rho_atom_set, rho1_atom_set, qs_env, xc_section, para_env, &
375  do_tddft=do_tddft, do_triplet=do_triplet)
376  END IF
377 
378  IF (nspins == 1 .AND. do_excitations .AND. &
379  (lsd_singlets .OR. do_triplet)) THEN
380  DO ispin = 1, SIZE(rho1_r_pw)
381  CALL rho1_r_pw(ispin)%release()
382  END DO
383  DEALLOCATE (rho1_r_pw)
384  IF (ASSOCIATED(tau1_r_pw)) THEN
385  DO ispin = 1, SIZE(tau1_r_pw)
386  CALL tau1_r_pw(ispin)%release()
387  END DO
388  DEALLOCATE (tau1_r_pw)
389  END IF
390  END IF
391 
392  alpha = 1.0_dp
393  IF (do_excitations .AND. nspins == 1) alpha = 2.0_dp
394 
395  !-------------------------------!
396  ! Add both hartree and xc terms !
397  !-------------------------------!
398  DO ispin = 1, nspins
399  CALL dbcsr_set(p_env%kpp1_env%v_ao(ispin)%matrix, 0.0_dp)
400 
401  ! XC and Hartree are integrated separatedly
402  ! XC uses the soft basis set only
403  IF (gapw_xc) THEN
404 
405  IF (do_excitations .AND. nspins == 1) THEN
406  CALL integrate_v_rspace(v_rspace=v_rspace_new(ispin), &
407  pmat=rho_ao(ispin), &
408  hmat=p_env%kpp1_env%v_ao(ispin), &
409  qs_env=qs_env, &
410  calculate_forces=my_calc_forces, gapw=gapw_xc)
411 
412  IF (ASSOCIATED(v_xc_tau)) THEN
413  CALL integrate_v_rspace(v_rspace=v_xc_tau(ispin), &
414  pmat=rho_ao(ispin), &
415  hmat=p_env%kpp1_env%v_ao(ispin), &
416  qs_env=qs_env, &
417  compute_tau=.true., &
418  calculate_forces=my_calc_forces, gapw=gapw_xc)
419  END IF
420 
421  ! add hartree only for SINGLETS
422  IF (.NOT. do_triplet) THEN
423  CALL pw_copy(v_hartree_rspace, v_rspace_new(1))
424 
425  CALL integrate_v_rspace(v_rspace=v_rspace_new(ispin), &
426  pmat=rho_ao(ispin), &
427  hmat=p_env%kpp1_env%v_ao(ispin), &
428  qs_env=qs_env, &
429  calculate_forces=my_calc_forces, gapw=gapw)
430  END IF
431  ELSE
432  CALL integrate_v_rspace(v_rspace=v_rspace_new(ispin), &
433  pmat=rho_ao(ispin), &
434  hmat=p_env%kpp1_env%v_ao(ispin), &
435  qs_env=qs_env, &
436  calculate_forces=my_calc_forces, gapw=gapw_xc)
437 
438  IF (ASSOCIATED(v_xc_tau)) THEN
439  CALL integrate_v_rspace(v_rspace=v_xc_tau(ispin), &
440  pmat=rho_ao(ispin), &
441  hmat=p_env%kpp1_env%v_ao(ispin), &
442  qs_env=qs_env, &
443  compute_tau=.true., &
444  calculate_forces=my_calc_forces, gapw=gapw_xc)
445  END IF
446 
447  CALL pw_copy(v_hartree_rspace, v_rspace_new(ispin))
448  CALL integrate_v_rspace(v_rspace=v_rspace_new(ispin), &
449  pmat=rho_ao(ispin), &
450  hmat=p_env%kpp1_env%v_ao(ispin), &
451  qs_env=qs_env, &
452  calculate_forces=my_calc_forces, gapw=gapw)
453  END IF
454 
455  ELSE
456 
457  IF (do_excitations .AND. nspins == 1) THEN
458 
459  ! add hartree only for SINGLETS
460  IF (.NOT. do_triplet) THEN
461  CALL pw_axpy(v_hartree_rspace, v_rspace_new(1))
462  END IF
463  ELSE
464  CALL pw_axpy(v_hartree_rspace, v_rspace_new(ispin))
465  END IF
466 
467  IF (lrigpw) THEN
468  IF (ASSOCIATED(v_xc_tau)) cpabort("Meta-GGA functionals not supported with LRI!")
469 
470  lri_v_int => lri_density%lri_coefs(ispin)%lri_kinds
471  CALL get_qs_env(qs_env, nkind=nkind)
472  DO ikind = 1, nkind
473  lri_v_int(ikind)%v_int = 0.0_dp
474  END DO
475  CALL integrate_v_rspace_one_center(v_rspace_new(ispin), qs_env, &
476  lri_v_int, .false., "LRI_AUX")
477  DO ikind = 1, nkind
478  CALL para_env%sum(lri_v_int(ikind)%v_int)
479  END DO
480  ALLOCATE (k1mat(1))
481  k1mat(1)%matrix => p_env%kpp1_env%v_ao(ispin)%matrix
482  IF (lri_env%exact_1c_terms) THEN
483  CALL integrate_v_rspace_diagonal(v_rspace_new(ispin), k1mat(1)%matrix, &
484  rho_ao(ispin)%matrix, qs_env, my_calc_forces, "ORB")
485  END IF
486  CALL calculate_lri_ks_matrix(lri_env, lri_v_int, k1mat, atomic_kind_set)
487  DEALLOCATE (k1mat)
488  ELSE
489  CALL integrate_v_rspace(v_rspace=v_rspace_new(ispin), &
490  pmat=rho_ao(ispin), &
491  hmat=p_env%kpp1_env%v_ao(ispin), &
492  qs_env=qs_env, &
493  calculate_forces=my_calc_forces, gapw=gapw)
494 
495  IF (ASSOCIATED(v_xc_tau)) THEN
496  CALL integrate_v_rspace(v_rspace=v_xc_tau(ispin), &
497  pmat=rho_ao(ispin), &
498  hmat=p_env%kpp1_env%v_ao(ispin), &
499  qs_env=qs_env, &
500  compute_tau=.true., &
501  calculate_forces=my_calc_forces, gapw=gapw)
502  END IF
503  END IF
504  END IF
505 
506  CALL dbcsr_add(p_env%kpp1(ispin)%matrix, p_env%kpp1_env%v_ao(ispin)%matrix, 1.0_dp, alpha)
507  END DO
508 
509  IF (gapw) THEN
510  IF (.NOT. (do_excitations .AND. nspins == 1 .AND. do_triplet)) THEN
511  CALL vh_1c_gg_integrals(qs_env, energy_hartree_1c, &
512  p_env%hartree_local%ecoul_1c, &
513  p_env%local_rho_set, &
514  para_env, tddft=.true., core_2nd=.true.)
515  CALL integrate_vhg0_rspace(qs_env, v_hartree_rspace, para_env, &
516  calculate_forces=my_calc_forces, &
517  local_rho_set=p_env%local_rho_set)
518  END IF
519  ! *** Add single atom contributions to the KS matrix ***
520  ! remap pointer
521  ns = SIZE(p_env%kpp1)
522  ksmat(1:ns, 1:1) => p_env%kpp1(1:ns)
523  ns = SIZE(rho_ao)
524  psmat(1:ns, 1:1) => rho_ao(1:ns)
525  CALL update_ks_atom(qs_env, ksmat, psmat, forces=my_calc_forces, tddft=.true., &
526  rho_atom_external=p_env%local_rho_set%rho_atom_set)
527  ELSEIF (gapw_xc) THEN
528  ns = SIZE(p_env%kpp1)
529  ksmat(1:ns, 1:1) => p_env%kpp1(1:ns)
530  ns = SIZE(rho_ao)
531  psmat(1:ns, 1:1) => rho_ao(1:ns)
532  CALL update_ks_atom(qs_env, ksmat, psmat, forces=my_calc_forces, tddft=.true., &
533  rho_atom_external=p_env%local_rho_set%rho_atom_set)
534  END IF
535 
536  CALL auxbas_pw_pool%give_back_pw(v_hartree_rspace)
537  DO ispin = 1, SIZE(v_rspace_new)
538  CALL auxbas_pw_pool%give_back_pw(v_rspace_new(ispin))
539  END DO
540  DEALLOCATE (v_rspace_new)
541  IF (ASSOCIATED(v_xc_tau)) THEN
542  DO ispin = 1, SIZE(v_xc_tau)
543  CALL auxbas_pw_pool%give_back_pw(v_xc_tau(ispin))
544  END DO
545  DEALLOCATE (v_xc_tau)
546  END IF
547 
548  CALL timestop(handle)
549  END SUBROUTINE calc_kpp1
550 
551 ! **************************************************************************************************
552 !> \brief calcualtes the k_p_p1 kernel of the perturbation theory with finite
553 !> differences
554 !> \param qs_env kpp1's qs_env
555 !> \param k_p_p1 the sparse matrix that will contain the kernel k_p_p1
556 !> \param rho the density where to evaluate the derivatives (i.e. p along
557 !> with with its grid representations, that must be valid)
558 !> \param rho1 the density that represent the first direction along which
559 !> you should evaluate the derivatives
560 !> \param diff the amount of the finite difference step
561 !> \par History
562 !> 01.2003 created [fawzi]
563 !> \author Fawzi Mohamed
564 !> \note
565 !> useful for testing purposes.
566 !> rescale my_diff depending on the norm of rho1?
567 ! **************************************************************************************************
568  SUBROUTINE kpp1_calc_k_p_p1_fdiff(qs_env, k_p_p1, rho, rho1, &
569  diff)
570  TYPE(qs_environment_type), POINTER :: qs_env
571  TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: k_p_p1
572  TYPE(qs_rho_type), POINTER :: rho, rho1
573  REAL(kind=dp), INTENT(in), OPTIONAL :: diff
574 
575  INTEGER :: ispin, nspins
576  REAL(kind=dp) :: my_diff
577  TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_2, matrix_s, rho1_ao, rho_ao
578  TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho1_g, rho_g
579  TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho1_r, rho_r
580  TYPE(qs_energy_type), POINTER :: qs_energy
581 
582  NULLIFY (ks_2, matrix_s, qs_energy, rho_ao, rho1_ao, rho_r, rho1_r, rho_g, rho1_g)
583  nspins = SIZE(k_p_p1)
584  my_diff = 1.0e-6_dp
585  IF (PRESENT(diff)) my_diff = diff
586  CALL allocate_qs_energy(qs_energy)
587 
588  CALL qs_rho_get(rho, rho_ao=rho_ao, rho_r=rho_r, rho_g=rho_g)
589  CALL qs_rho_get(rho1, rho_ao=rho1_ao, rho_r=rho1_r, rho_g=rho1_g)
590  CALL get_qs_env(qs_env, matrix_s=matrix_s)
591 
592 ! rho = rho0+h/2*rho1
593  my_diff = my_diff/2.0_dp
594  DO ispin = 1, SIZE(k_p_p1)
595  CALL dbcsr_add(rho_ao(ispin)%matrix, rho1_ao(ispin)%matrix, &
596  alpha_scalar=1.0_dp, beta_scalar=my_diff)
597  CALL pw_axpy(rho1_r(ispin), rho_r(ispin), my_diff)
598  CALL pw_axpy(rho1_g(ispin), rho_g(ispin), my_diff)
599  END DO
600 
601  CALL qs_ks_build_kohn_sham_matrix(qs_env, &
602  ext_ks_matrix=k_p_p1, &
603  calculate_forces=.false., &
604  just_energy=.false.)
605 
606  CALL dbcsr_allocate_matrix_set(ks_2, nspins)
607  DO ispin = 1, nspins
608  ALLOCATE (ks_2(ispin)%matrix)
609  CALL dbcsr_copy(ks_2(ispin)%matrix, matrix_s(1)%matrix, &
610  name="tmp_ks2-"//adjustl(cp_to_string(ispin)))
611  END DO
612 
613 ! rho = rho0-h/2*rho1
614  my_diff = -2.0_dp*my_diff
615  DO ispin = 1, nspins
616  CALL dbcsr_add(rho_ao(ispin)%matrix, rho1_ao(ispin)%matrix, &
617  alpha_scalar=1.0_dp, beta_scalar=my_diff)
618  CALL pw_axpy(rho1_r(ispin), rho_r(ispin), my_diff)
619  CALL pw_axpy(rho1_g(ispin), rho_g(ispin), my_diff)
620  END DO
621 
622  CALL qs_ks_build_kohn_sham_matrix(qs_env, &
623  ext_ks_matrix=ks_2, &
624  calculate_forces=.false., &
625  just_energy=.false.)
626 
627 ! rho = rho0
628  my_diff = -0.5_dp*my_diff
629  DO ispin = 1, nspins
630  CALL dbcsr_add(rho_ao(ispin)%matrix, rho1_ao(ispin)%matrix, &
631  alpha_scalar=1.0_dp, beta_scalar=my_diff)
632  CALL pw_axpy(rho1_r(ispin), rho_r(ispin), my_diff)
633  CALL pw_axpy(rho1_g(ispin), rho_g(ispin), my_diff)
634  END DO
635 
636 ! k_p_p1=(H(rho0+h/2 rho1)-H(rho0-h/2 rho1))/h
637  DO ispin = 1, nspins
638  CALL dbcsr_add(k_p_p1(ispin)%matrix, ks_2(ispin)%matrix, &
639  alpha_scalar=1.0_dp, beta_scalar=-1.0_dp)
640  CALL dbcsr_scale(k_p_p1(ispin)%matrix, alpha_scalar=0.5_dp/my_diff)
641  END DO
642 
643  CALL dbcsr_deallocate_matrix_set(ks_2)
644  CALL deallocate_qs_energy(qs_energy)
645  END SUBROUTINE kpp1_calc_k_p_p1_fdiff
646 
647 ! **************************************************************************************************
648 !> \brief checks that the intenal storage is allocated, and allocs it if needed
649 !> \param kpp1_env the environment to check
650 !> \param qs_env the qs environment this kpp1_env lives in
651 !> \param do_excitations ...
652 !> \param lsd_singlets ...
653 !> \param do_triplet ...
654 !> \author Fawzi Mohamed
655 !> \note
656 !> private routine
657 ! **************************************************************************************************
658  SUBROUTINE kpp1_check_i_alloc(kpp1_env, qs_env, do_excitations, lsd_singlets, do_triplet)
659 
660  TYPE(qs_kpp1_env_type) :: kpp1_env
661  TYPE(qs_environment_type), INTENT(IN), POINTER :: qs_env
662  LOGICAL, INTENT(IN) :: do_excitations, lsd_singlets, do_triplet
663 
664  INTEGER :: ispin, nspins
665  TYPE(admm_type), POINTER :: admm_env
666  TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
667  TYPE(dft_control_type), POINTER :: dft_control
668  TYPE(pw_env_type), POINTER :: pw_env
669  TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
670  TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: my_rho_r, my_tau_r, rho_r, tau_r
671  TYPE(qs_rho_type), POINTER :: rho
672  TYPE(section_vals_type), POINTER :: admm_xc_section, input, xc_section
673 
674 ! ------------------------------------------------------------------
675 
676  NULLIFY (pw_env, auxbas_pw_pool, matrix_s, rho, rho_r, admm_env, dft_control, my_rho_r, my_tau_r)
677 
678  CALL get_qs_env(qs_env, pw_env=pw_env, &
679  matrix_s=matrix_s, rho=rho, input=input, &
680  admm_env=admm_env, dft_control=dft_control)
681 
682  CALL qs_rho_get(rho, rho_r=rho_r, tau_r=tau_r)
683  nspins = SIZE(rho_r)
684 
685  CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
686 
687  IF (.NOT. ASSOCIATED(kpp1_env%v_ao)) THEN
688  CALL dbcsr_allocate_matrix_set(kpp1_env%v_ao, nspins)
689  DO ispin = 1, nspins
690  ALLOCATE (kpp1_env%v_ao(ispin)%matrix)
691  CALL dbcsr_copy(kpp1_env%v_ao(ispin)%matrix, matrix_s(1)%matrix, &
692  name="kpp1%v_ao-"//adjustl(cp_to_string(ispin)))
693  END DO
694  END IF
695 
696  IF (.NOT. ASSOCIATED(kpp1_env%deriv_set)) THEN
697 
698  IF (nspins == 1 .AND. (do_excitations .AND. &
699  (lsd_singlets .OR. do_triplet))) THEN
700  ALLOCATE (my_rho_r(2))
701  DO ispin = 1, 2
702  CALL auxbas_pw_pool%create_pw(my_rho_r(ispin))
703  CALL pw_axpy(rho_r(1), my_rho_r(ispin), 0.5_dp, 0.0_dp)
704  END DO
705  IF (dft_control%use_kinetic_energy_density) THEN
706  ALLOCATE (my_tau_r(2))
707  DO ispin = 1, 2
708  CALL auxbas_pw_pool%create_pw(my_tau_r(ispin))
709  CALL pw_axpy(tau_r(1), my_tau_r(ispin), 0.5_dp, 0.0_dp)
710  END DO
711  END IF
712  ELSE
713  my_rho_r => rho_r
714  IF (dft_control%use_kinetic_energy_density) THEN
715  my_tau_r => tau_r
716  END IF
717  END IF
718 
719  IF (dft_control%do_admm) THEN
720  xc_section => admm_env%xc_section_primary
721  ELSE
722  xc_section => section_vals_get_subs_vals(input, "DFT%XC")
723  END IF
724 
725  ALLOCATE (kpp1_env%deriv_set, kpp1_env%rho_set)
726  CALL xc_prep_2nd_deriv(kpp1_env%deriv_set, kpp1_env%rho_set, &
727  my_rho_r, auxbas_pw_pool, &
728  xc_section=xc_section, tau_r=my_tau_r)
729 
730  IF (nspins == 1 .AND. (do_excitations .AND. &
731  (lsd_singlets .OR. do_triplet))) THEN
732  DO ispin = 1, SIZE(my_rho_r)
733  CALL my_rho_r(ispin)%release()
734  END DO
735  DEALLOCATE (my_rho_r)
736  IF (ASSOCIATED(my_tau_r)) THEN
737  DO ispin = 1, SIZE(my_tau_r)
738  CALL my_tau_r(ispin)%release()
739  END DO
740  DEALLOCATE (my_tau_r)
741  END IF
742  END IF
743  END IF
744 
745  ! ADMM Correction
746  IF (dft_control%do_admm) THEN
747  IF (admm_env%aux_exch_func /= do_admm_aux_exch_func_none) THEN
748  IF (.NOT. ASSOCIATED(kpp1_env%deriv_set_admm)) THEN
749  cpassert(.NOT. do_triplet)
750  admm_xc_section => admm_env%xc_section_aux
751  CALL get_admm_env(qs_env%admm_env, rho_aux_fit=rho)
752  CALL qs_rho_get(rho, rho_r=rho_r)
753  ALLOCATE (kpp1_env%deriv_set_admm, kpp1_env%rho_set_admm)
754  CALL xc_prep_2nd_deriv(kpp1_env%deriv_set_admm, kpp1_env%rho_set_admm, &
755  rho_r, auxbas_pw_pool, &
756  xc_section=admm_xc_section)
757  END IF
758  END IF
759  END IF
760 
761  END SUBROUTINE kpp1_check_i_alloc
762 
763 ! **************************************************************************************************
764 !> \brief function to advise of changes either in the grids
765 !> \param kpp1_env the kpp1_env
766 !> \par History
767 !> 11.2002 created [fawzi]
768 !> \author Fawzi Mohamed
769 ! **************************************************************************************************
770  SUBROUTINE kpp1_did_change(kpp1_env)
771  TYPE(qs_kpp1_env_type) :: kpp1_env
772 
773  IF (ASSOCIATED(kpp1_env%deriv_set)) THEN
774  CALL xc_dset_release(kpp1_env%deriv_set)
775  DEALLOCATE (kpp1_env%deriv_set)
776  NULLIFY (kpp1_env%deriv_set)
777  END IF
778  IF (ASSOCIATED(kpp1_env%rho_set)) THEN
779  CALL xc_rho_set_release(kpp1_env%rho_set)
780  DEALLOCATE (kpp1_env%rho_set)
781  END IF
782 
783  END SUBROUTINE kpp1_did_change
784 
785 ! **************************************************************************************************
786 !> \brief ...
787 !> \param rho1 ...
788 !> \param rho1_tot_gspace ...
789 !> \param out_unit ...
790 ! **************************************************************************************************
791  SUBROUTINE print_densities(rho1, rho1_tot_gspace, out_unit)
792 
793  TYPE(qs_rho_type), POINTER :: rho1
794  TYPE(pw_c1d_gs_type), INTENT(IN) :: rho1_tot_gspace
795  INTEGER :: out_unit
796 
797  REAL(kind=dp) :: total_rho_gspace
798  REAL(kind=dp), DIMENSION(:), POINTER :: tot_rho1_r
799 
800  NULLIFY (tot_rho1_r)
801 
802  total_rho_gspace = pw_integrate_function(rho1_tot_gspace, isign=-1)
803  IF (out_unit > 0) THEN
804  CALL qs_rho_get(rho1, tot_rho_r=tot_rho1_r)
805  WRITE (unit=out_unit, fmt="(T3,A,T60,F20.10)") &
806  "KPP1 total charge density (r-space):", &
807  accurate_sum(tot_rho1_r), &
808  "KPP1 total charge density (g-space):", &
809  total_rho_gspace
810  END IF
811 
812  END SUBROUTINE print_densities
813 
814 END MODULE qs_kpp1_env_methods
cp_dbcsr_operations::dbcsr_allocate_matrix_set
Definition: cp_dbcsr_operations.F:81
cp_dbcsr_operations::dbcsr_deallocate_matrix_set
Definition: cp_dbcsr_operations.F:89
admm_types
Types and set/get functions for auxiliary density matrix methods.
Definition: admm_types.F:15
admm_types::get_admm_env
subroutine, public get_admm_env(admm_env, mo_derivs_aux_fit, mos_aux_fit, sab_aux_fit, sab_aux_fit_asymm, sab_aux_fit_vs_orb, matrix_s_aux_fit, matrix_s_aux_fit_kp, matrix_s_aux_fit_vs_orb, matrix_s_aux_fit_vs_orb_kp, task_list_aux_fit, matrix_ks_aux_fit, matrix_ks_aux_fit_kp, matrix_ks_aux_fit_im, matrix_ks_aux_fit_dft, matrix_ks_aux_fit_hfx, matrix_ks_aux_fit_dft_kp, matrix_ks_aux_fit_hfx_kp, rho_aux_fit, rho_aux_fit_buffer, admm_dm)
Get routine for the ADMM env.
Definition: admm_types.F:593
atomic_kind_types
Define the atomic kind types and their sub types.
Definition: atomic_kind_types.F:23
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_operations
DBCSR operations in CP2K.
Definition: cp_dbcsr_operations.F:18
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_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition: cp_log_handling.F:234
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition: cp_output_handling.F:25
cp_output_handling::cp_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
Definition: cp_output_handling.F:803
cp_output_handling::cp_print_key_finished_output
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
Definition: cp_output_handling.F:1013
cp_output_handling::cp_print_key_should_output
integer function, public cp_print_key_should_output(iteration_info, basis_section, print_key_path, used_print_key, first_time)
returns what should be done with the given property if btest(res,cp_p_store) then the property should...
Definition: cp_output_handling.F:345
hartree_local_methods
Definition: hartree_local_methods.F:8
hartree_local_methods::vh_1c_gg_integrals
subroutine, public vh_1c_gg_integrals(qs_env, energy_hartree_1c, ecoul_1c, local_rho_set, para_env, tddft, local_rho_set_2nd, core_2nd)
Calculates one center GAPW Hartree energies and matrix elements Hartree potentials are input Takes po...
Definition: hartree_local_methods.F:212
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition: input_constants.F:17
input_constants::tddfpt_excitations
integer, parameter, public tddfpt_excitations
Definition: input_constants.F:590
input_constants::tddfpt_triplet
integer, parameter, public tddfpt_triplet
Definition: input_constants.F:575
input_constants::do_admm_aux_exch_func_none
integer, parameter, public do_admm_aux_exch_func_none
Definition: input_constants.F:863
input_constants::do_method_gapw
integer, parameter, public do_method_gapw
Definition: input_constants.F:250
input_constants::do_method_gapw_xc
integer, parameter, public do_method_gapw_xc
Definition: input_constants.F:250
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_get_ival
integer function, public section_get_ival(section_vals, keyword_name)
...
Definition: input_section_types.F:973
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:724
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:697
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition: input_section_types.F:1040
kahan_sum
sums arrays of real/complex numbers with much reduced round-off as compared to a naive implementation...
Definition: kahan_sum.F:29
kinds
Defines the basic variable types.
Definition: kinds.F:23
kinds::dp
integer, parameter, public dp
Definition: kinds.F:34
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_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_poisson_methods
Definition: pw_poisson_methods.F:13
pw_poisson_types
functions related to the poisson solver on regular grids
Definition: pw_poisson_types.F:22
pw_pool_types
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition: pw_pool_types.F:24
pw_types
Definition: pw_types.F:24
qs_energy_types
Definition: qs_energy_types.F:14
qs_energy_types::deallocate_qs_energy
subroutine, public deallocate_qs_energy(qs_energy)
Deallocate a Quickstep energy data structure.
Definition: qs_energy_types.F:127
qs_energy_types::allocate_qs_energy
subroutine, public allocate_qs_energy(qs_energy)
Allocate and/or initialise a Quickstep energy data structure.
Definition: qs_energy_types.F:101
qs_energy
Perform a QUICKSTEP wavefunction optimization (single point)
Definition: qs_energy.F:14
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_gapw_densities
Definition: qs_gapw_densities.F:9
qs_gapw_densities::prepare_gapw_den
subroutine, public prepare_gapw_den(qs_env, local_rho_set, do_rho0, kind_set_external)
...
Definition: qs_gapw_densities.F:49
qs_integrate_potential
Integrate single or product functions over a potential on a RS grid.
Definition: qs_integrate_potential.F:22
qs_kpp1_env_methods
module that builds the second order perturbation kernel kpp1 = delta_rho|_P delta_rho|_P E drho(P1) d...
Definition: qs_kpp1_env_methods.F:15
qs_kpp1_env_methods::kpp1_calc_k_p_p1
subroutine, public kpp1_calc_k_p_p1(p_env, qs_env, rho1, rho1_xc)
calculates the k_p_p1 kernel of the perturbation theory
Definition: qs_kpp1_env_methods.F:126
qs_kpp1_env_methods::kpp1_create
subroutine, public kpp1_create(kpp1_env)
allocates and initializes a kpp1_env
Definition: qs_kpp1_env_methods.F:111
qs_kpp1_env_methods::kpp1_calc_k_p_p1_fdiff
subroutine, public kpp1_calc_k_p_p1_fdiff(qs_env, k_p_p1, rho, rho1, diff)
calcualtes the k_p_p1 kernel of the perturbation theory with finite differences
Definition: qs_kpp1_env_methods.F:570
qs_kpp1_env_methods::kpp1_did_change
subroutine, public kpp1_did_change(kpp1_env)
function to advise of changes either in the grids
Definition: qs_kpp1_env_methods.F:771
qs_kpp1_env_methods::calc_kpp1
subroutine, public calc_kpp1(rho1_xc, rho1, xc_section, do_tddft, lsd_singlets, lrigpw, do_excitations, do_triplet, qs_env, p_env, calc_forces, calc_virial, virial)
...
Definition: qs_kpp1_env_methods.F:193
qs_kpp1_env_methods::kpp1_check_i_alloc
subroutine, public kpp1_check_i_alloc(kpp1_env, qs_env, do_excitations, lsd_singlets, do_triplet)
checks that the intenal storage is allocated, and allocs it if needed
Definition: qs_kpp1_env_methods.F:659
qs_kpp1_env_types
basis types for the calculation of the perturbation of density theory.
Definition: qs_kpp1_env_types.F:14
qs_ks_atom
routines that build the Kohn-Sham matrix contributions coming from local atomic densities
Definition: qs_ks_atom.F:12
qs_ks_atom::update_ks_atom
subroutine, public update_ks_atom(qs_env, ksmat, pmat, forces, tddft, rho_atom_external, kind_set_external, oce_external, sab_external, kscale, kintegral, kforce, fscale)
The correction to the KS matrix due to the GAPW local terms to the hartree and XC contributions is he...
Definition: qs_ks_atom.F:110
qs_ks_methods
routines that build the Kohn-Sham matrix (i.e calculate the coulomb and xc parts
Definition: qs_ks_methods.F:22
qs_ks_methods::qs_ks_build_kohn_sham_matrix
subroutine, public qs_ks_build_kohn_sham_matrix(qs_env, calculate_forces, just_energy, print_active, ext_ks_matrix)
routine where the real calculations are made: the KS matrix is calculated
Definition: qs_ks_methods.F:173
qs_p_env_types
basis types for the calculation of the perturbation of density theory.
Definition: qs_p_env_types.F:14
qs_rho0_ggrid
Definition: qs_rho0_ggrid.F:8
qs_rho0_ggrid::integrate_vhg0_rspace
subroutine, public integrate_vhg0_rspace(qs_env, v_rspace, para_env, calculate_forces, local_rho_set, local_rho_set_2nd, atener, kforce)
...
Definition: qs_rho0_ggrid.F:316
qs_rho_atom_types
Definition: qs_rho_atom_types.F:8
qs_rho_types
superstucture that hold various representations of the density and keeps track of which ones are vali...
Definition: qs_rho_types.F:18
qs_rho_types::qs_rho_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_vxc_atom
routines that build the integrals of the Vxc potential calculated for the atomic density in the basis...
Definition: qs_vxc_atom.F:12
qs_vxc_atom::calculate_xc_2nd_deriv_atom
subroutine, public calculate_xc_2nd_deriv_atom(rho_atom_set, rho1_atom_set, qs_env, xc_section, para_env, do_tddft, do_tddfpt2, do_triplet, kind_set_external)
...
Definition: qs_vxc_atom.F:446
xc_derivative_set_types
represent a group ofunctional derivatives
Definition: xc_derivative_set_types.F:14
xc_derivative_set_types::xc_dset_release
subroutine, public xc_dset_release(derivative_set)
releases a derivative set
Definition: xc_derivative_set_types.F:144
xc_rho_set_types
contains the structure
Definition: xc_rho_set_types.F:14
xc_rho_set_types::xc_rho_set_release
subroutine, public xc_rho_set_release(rho_set, pw_pool)
releases the given rho_set
Definition: xc_rho_set_types.F:129
xc
Exchange and Correlation functional calculations.
Definition: xc.F:17
xc::xc_calc_2nd_deriv
subroutine, public xc_calc_2nd_deriv(v_xc, v_xc_tau, deriv_set, rho_set, rho1_r, rho1_g, tau1_r, pw_pool, xc_section, gapw, vxg, lsd_singlets, do_excitations, do_triplet, do_tddft, compute_virial, virial_xc)
Caller routine to calculate the second order potential in the direction of rho1_r.
Definition: xc.F:1523
xc::xc_prep_2nd_deriv
subroutine, public xc_prep_2nd_deriv(deriv_set, rho_set, rho_r, pw_pool, xc_section, tau_r)
Prepare objects for the calculation of the 2nd derivatives of the density functional....
Definition: xc.F:5364