(git:fd7f302)
Loading...
Searching...
No Matches
qs_ks_methods.F
Go to the documentation of this file.
1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief routines that build the Kohn-Sham matrix (i.e calculate the coulomb
10!> and xc parts
11!> \author Fawzi Mohamed
12!> \par History
13!> - 05.2002 moved from qs_scf (see there the history) [fawzi]
14!> - JGH [30.08.02] multi-grid arrays independent from density and potential
15!> - 10.2002 introduced pools, uses updated rho as input,
16!> removed most temporary variables, renamed may vars,
17!> began conversion to LSD [fawzi]
18!> - 10.2004 moved calculate_w_matrix here [Joost VandeVondele]
19!> introduced energy derivative wrt MOs [Joost VandeVondele]
20!> - SCCS implementation (16.10.2013,MK)
21! **************************************************************************************************
22MODULE qs_ks_methods
23 USE accint_weights_forces, ONLY: accint_weight_force
24 USE admm_dm_methods, ONLY: admm_dm_calc_rho_aux,&
25 admm_dm_merge_ks_matrix
26 USE admm_methods, ONLY: admm_mo_calc_rho_aux,&
27 admm_mo_calc_rho_aux_kp,&
28 admm_mo_merge_ks_matrix,&
29 admm_update_ks_atom,&
30 calc_admm_mo_derivatives,&
31 calc_admm_ovlp_forces,&
32 calc_admm_ovlp_forces_kp
33 USE admm_types, ONLY: admm_type,&
34 get_admm_env
35 USE atomic_kind_types, ONLY: atomic_kind_type,&
36 get_atomic_kind_set
37 USE cell_types, ONLY: cell_type
38 USE cp_control_types, ONLY: dft_control_type
39 USE cp_dbcsr_api, ONLY: &
40 dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_filter, dbcsr_get_info, dbcsr_multiply, &
41 dbcsr_p_type, dbcsr_release, dbcsr_set, dbcsr_type, dbcsr_type_antisymmetric, &
42 dbcsr_type_symmetric
43 USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
44 USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set,&
45 dbcsr_copy_columns_hack
46 USE cp_ddapc, ONLY: qs_ks_ddapc
47 USE cp_fm_types, ONLY: cp_fm_type
48 USE cp_log_handling, ONLY: cp_get_default_logger,&
49 cp_logger_get_default_io_unit,&
50 cp_logger_type
51 USE cp_output_handling, ONLY: cp_p_file,&
52 cp_print_key_should_output
53 USE dft_plus_u, ONLY: plus_u
54 USE gapw_gspace_reconstruction, ONLY: integrate_gapw_composite_vxc_gspace
55 USE gce_methods, ONLY: planar_averaged_v_hartree_3d,&
56 planar_counter_charge
57 USE hartree_local_methods, ONLY: vh_1c_gg_integrals
58 USE hartree_local_types, ONLY: ecoul_1center_type
59 USE hfx_ace_methods, ONLY: hfx_ace_ks_matrix
60 USE hfx_admm_utils, ONLY: hfx_admm_init,&
61 hfx_ks_matrix,&
62 hfx_ks_matrix_kp
63 USE input_constants, ONLY: do_ppl_grid,&
64 outer_scf_becke_constraint,&
65 outer_scf_hirshfeld_constraint,&
66 smeagol_runtype_emtransport
67 USE input_section_types, ONLY: section_vals_get,&
68 section_vals_get_subs_vals,&
69 section_vals_type,&
70 section_vals_val_get
71 USE kg_correction, ONLY: kg_ekin_subset
72 USE kinds, ONLY: default_string_length,&
73 dp
74 USE kpoint_types, ONLY: get_kpoint_info,&
75 kpoint_type
76 USE lri_environment_methods, ONLY: v_int_ppl_energy
77 USE lri_environment_types, ONLY: lri_density_type,&
78 lri_environment_type,&
79 lri_kind_type
80 USE mathlib, ONLY: abnormal_value
81 USE message_passing, ONLY: mp_para_env_type
82 USE particle_types, ONLY: particle_type
83 USE pw_env_types, ONLY: pw_env_get,&
84 pw_env_type
85 USE pw_methods, ONLY: pw_axpy,&
86 pw_copy,&
87 pw_integral_ab,&
88 pw_integrate_function,&
89 pw_scale,&
90 pw_transfer,&
91 pw_zero
92 USE pw_poisson_methods, ONLY: pw_poisson_solve
93 USE pw_poisson_types, ONLY: pw_poisson_implicit,&
94 pw_poisson_type
95 USE pw_pool_types, ONLY: pw_pool_type
96 USE pw_types, ONLY: pw_c1d_gs_type,&
97 pw_r3d_rs_type
98 USE qmmm_image_charge, ONLY: add_image_pot_to_hartree_pot,&
99 calculate_image_pot,&
100 integrate_potential_devga_rspace
101 USE qs_cdft_types, ONLY: cdft_control_type
102 USE qs_cdft_utils, ONLY: cdft_constraint_print
103 USE qs_charges_types, ONLY: qs_charges_type
104 USE qs_core_energies, ONLY: calculate_ptrace
105 USE qs_dftb_matrices, ONLY: build_dftb_ks_matrix
106 USE qs_efield_berry, ONLY: qs_efield_berry_phase
107 USE qs_efield_local, ONLY: qs_efield_local_operator
108 USE qs_energy_types, ONLY: qs_energy_type
109 USE qs_environment_types, ONLY: get_qs_env,&
110 qs_environment_type
111 USE qs_force_types, ONLY: qs_force_type
112 USE qs_gapw_densities, ONLY: prepare_gapw_den
113 USE qs_harris_types, ONLY: harris_type
114 USE qs_harris_utils, ONLY: harris_set_potentials
115 USE qs_integrate_potential, ONLY: integrate_ppl_rspace,&
116 integrate_rho_nlcc,&
117 integrate_v_core_rspace,&
118 integrate_v_rspace
119 USE qs_kind_types, ONLY: qs_kind_type
120 USE qs_ks_apply_restraints, ONLY: qs_ks_cdft_constraint,&
121 qs_ks_mulliken_restraint,&
122 qs_ks_s2_restraint
123 USE qs_ks_atom, ONLY: update_ks_atom
124 USE qs_ks_qmmm_methods, ONLY: qmmm_calculate_energy,&
125 qmmm_modify_hartree_pot
126 USE qs_ks_types, ONLY: qs_ks_env_type,&
127 set_ks_env
128 USE qs_ks_utils, ONLY: &
129 calc_v_sic_rspace, calculate_zmp_potential, compute_matrix_vxc, compute_matrix_vxc_kp, &
130 get_embed_potential_energy, low_spin_roks, print_densities, print_detailed_energy, &
131 sic_explicit_orbitals, sum_up_and_integrate
132 USE qs_local_rho_types, ONLY: local_rho_type
133 USE qs_mo_types, ONLY: get_mo_set,&
134 mo_set_type
135 USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
136 USE qs_rho0_ggrid, ONLY: integrate_vhg0_rspace
137 USE qs_rho_types, ONLY: qs_rho_get,&
138 qs_rho_type
139 USE qs_sccs, ONLY: sccs
140 USE qs_vxc, ONLY: qs_vxc_create
141 USE qs_vxc_atom, ONLY: calculate_vxc_atom,&
142 gapw_cdft_one_center
143 USE rtp_admm_methods, ONLY: rtp_admm_calc_rho_aux,&
144 rtp_admm_merge_ks_matrix
145 USE se_fock_matrix, ONLY: build_se_fock_matrix
146 USE skala_gpw_functional, ONLY: &
147 ensure_native_skala_grid_scope, get_gauxc_section, &
148 native_skala_gapw_atom_composite_requested, native_skala_gapw_composite_direct_ao, &
149 native_skala_gapw_composite_reference, native_skala_uses_atom_composite_grid, &
150 skala_gapw_representation, xc_section_uses_gauxc_model, xc_section_uses_native_skala_grid
151 USE smeagol_interface, ONLY: smeagol_shift_v_hartree
152 USE string_utilities, ONLY: uppercase
153 USE surface_dipole, ONLY: calc_dipsurf_potential
154 USE tblite_ks_matrix, ONLY: build_tblite_ks_matrix
155 USE virial_types, ONLY: virial_type
156 USE xc_gauxc_functional, ONLY: apply_gauxc,&
157 gauxc_gapw_all_all_electron,&
158 gauxc_gapw_all_pseudopotentials,&
159 gauxc_gapw_has_paw_pseudopotentials
160 USE xc_input_constants, ONLY: skala_gapw_direct_valence,&
161 skala_gapw_paw_one_center
162 USE xtb_ks_matrix, ONLY: build_xtb_ks_matrix
163#include "./base/base_uses.f90"
164
165 IMPLICIT NONE
166
167 PRIVATE
168
169 LOGICAL, PARAMETER :: debug_this_module = .true.
170 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_ks_methods'
171
172 PUBLIC :: calc_rho_tot_gspace, qs_ks_update_qs_env, qs_ks_build_kohn_sham_matrix, &
173 qs_ks_allocate_basics, evaluate_core_matrix_traces, rebuild_ks_matrix
174
175CONTAINS
176
177! **************************************************************************************************
178!> \brief routine where the real calculations are made: the
179!> KS matrix is calculated
180!> \param qs_env the qs_env to update
181!> \param calculate_forces if true calculate the quantities needed
182!> to calculate the forces. Defaults to false.
183!> \param just_energy if true updates the energies but not the
184!> ks matrix. Defaults to false
185!> \param print_active ...
186!> \param ext_ks_matrix ...
187!> \param ext_xc_section ...
188!> \par History
189!> 06.2002 moved from qs_scf to qs_ks_methods, use of ks_env
190!> new did_change scheme [fawzi]
191!> 10.2002 introduced pools, uses updated rho as input, LSD [fawzi]
192!> 10.2004 build_kohn_sham matrix now also computes the derivatives
193!> of the total energy wrt to the MO coefs, if instructed to
194!> do so. This appears useful for orbital dependent functionals
195!> where the KS matrix alone (however this might be defined)
196!> does not contain the info to construct this derivative.
197!> \author Matthias Krack
198!> \note
199!> make rho, energy and qs_charges optional, defaulting
200!> to qs_env components?
201! **************************************************************************************************
202 SUBROUTINE qs_ks_build_kohn_sham_matrix(qs_env, calculate_forces, just_energy, &
203 print_active, ext_ks_matrix, ext_xc_section)
204 TYPE(qs_environment_type), POINTER :: qs_env
205 LOGICAL, INTENT(in) :: calculate_forces, just_energy
206 LOGICAL, INTENT(IN), OPTIONAL :: print_active
207 TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
208 POINTER :: ext_ks_matrix
209 TYPE(section_vals_type), OPTIONAL, POINTER :: ext_xc_section
210
211 CHARACTER(LEN=*), PARAMETER :: routinen = 'qs_ks_build_kohn_sham_matrix'
212
213 CHARACTER(len=default_string_length) :: gauxc_model_name, name
214 INTEGER :: ace_rebuild_frequency, atom_a, gapw_representation, handle, iatom, ikind, img, &
215 ispin, natom, nimages, nspins, output_unit
216 INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind, kind_of
217 LOGICAL :: ace_active, do_adiabatic_rescaling, do_ddapc, do_hfx, do_kpoints, do_ppl, dokp, &
218 gapw, gapw_all_all_electron, gapw_all_pseudopotentials, gapw_mixed_core_representations, &
219 gapw_xc, gauxc_model_none, just_energy_xc, lrigpw, my_print, &
220 native_direct_valence_atom_composite, native_gapw_all_electron_atom_composite, &
221 native_gapw_atom_composite_reference, native_gapw_atom_composite_requested, &
222 native_gapw_composite_direct_ao, native_gapw_composite_reference, &
223 native_gapw_periodic_atom_composite, native_grid_diagnostics, native_grid_use_cuda, &
224 native_skala_evaluator, native_skala_restore_exc
225 LOGICAL :: paw_composite_representation, rigpw, use_gauxc_matrix, use_virial
226 LOGICAL, SAVE :: native_grid_cpu_kpoints_warned = .false.
227 REAL(kind=dp) :: ecore_ppl, edisp, ee_ener, ekin_mol, mulliken_order_p, &
228 native_skala_composite_contraction, native_skala_composite_rho_contraction, &
229 native_skala_composite_tau_contraction, native_skala_exc_scf, native_skala_total_scf, &
230 vscale
231 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: cdft_gapw_values
232 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: cdft_charge_correction, &
233 cdft_electronic_charge, &
234 native_skala_atom_force
235 REAL(kind=dp), DIMENSION(3, 3) :: h_stress, native_skala_composite_virial, &
236 pv_loc
237 TYPE(admm_type), POINTER :: admm_env
238 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
239 TYPE(cdft_control_type), POINTER :: cdft_control
240 TYPE(cell_type), POINTER :: cell
241 TYPE(cp_logger_type), POINTER :: logger
242 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ksmat, matrix_vhxc, matrix_vxc, mo_derivs
243 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: ks_matrix, ks_matrix_im, matrix_h, &
244 matrix_h_im, matrix_s, matrix_vxc_kp, &
245 my_rho, rho_ao
246 TYPE(dft_control_type), POINTER :: dft_control
247 TYPE(ecoul_1center_type), DIMENSION(:), POINTER :: ecoul_1c
248 TYPE(harris_type), POINTER :: harris_env
249 TYPE(kpoint_type), POINTER :: kpoints
250 TYPE(local_rho_type), POINTER :: local_rho_set
251 TYPE(lri_density_type), POINTER :: lri_density
252 TYPE(lri_environment_type), POINTER :: lri_env
253 TYPE(lri_kind_type), DIMENSION(:), POINTER :: lri_v_int
254 TYPE(mp_para_env_type), POINTER :: para_env
255 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
256 POINTER :: sab_orb
257 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
258 TYPE(pw_c1d_gs_type) :: rho_tot_gspace, v_hartree_gspace
259 TYPE(pw_c1d_gs_type), POINTER :: rho_core
260 TYPE(pw_env_type), POINTER :: pw_env
261 TYPE(pw_poisson_type), POINTER :: poisson_env
262 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
263 TYPE(pw_r3d_rs_type), DIMENSION(2) :: v_hxc_rspace
264 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r, v_rspace_embed, v_rspace_new, &
265 v_rspace_new_aux_fit, v_tau_rspace, &
266 v_tau_rspace_aux_fit
267 TYPE(pw_r3d_rs_type), POINTER :: rho0_s_rs, rho_nlcc, rhoz_cneo_s_rs, v_hartree_rspace, &
268 v_sccs_rspace, v_sic_rspace, v_spin_ddapc_rest_r, vee, vppl_rspace
269 TYPE(qs_energy_type), POINTER :: energy
270 TYPE(qs_force_type), DIMENSION(:), POINTER :: force
271 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
272 TYPE(qs_ks_env_type), POINTER :: ks_env
273 TYPE(qs_rho_type), POINTER :: rho, rho1, rho_struct, rho_xc
274 TYPE(section_vals_type), POINTER :: ace_section, &
275 adiabatic_rescaling_section, &
276 gauxc_section, hfx_sections, input, &
277 scf_section, xc_section
278 TYPE(virial_type), POINTER :: virial
279
280 CALL timeset(routinen, handle)
281 NULLIFY (admm_env, atomic_kind_set, cell, dft_control, force, logger, mo_derivs, my_rho, &
282 rho_struct, para_env, pw_env, virial, vppl_rspace, &
283 ace_section, &
284 adiabatic_rescaling_section, hfx_sections, input, scf_section, &
285 xc_section, gauxc_section, matrix_h, matrix_h_im, matrix_s, auxbas_pw_pool, poisson_env, &
286 v_rspace_new, v_rspace_new_aux_fit, v_tau_rspace, v_tau_rspace_aux_fit, matrix_vxc, &
287 matrix_vxc_kp, matrix_vhxc, &
288 vee, rho_nlcc, ks_env, ks_matrix, ks_matrix_im, rho, energy, rho_xc, rho_r, rho_ao, &
289 rho_core, sab_orb, particle_set, qs_kind_set, kpoints)
290
291 cpassert(ASSOCIATED(qs_env))
292
293 logger => cp_get_default_logger()
294 my_print = .true.
295 IF (PRESENT(print_active)) my_print = print_active
296 use_gauxc_matrix = .false.
297 native_gapw_atom_composite_reference = .false.
298 native_gapw_atom_composite_requested = .false.
299 native_gapw_all_electron_atom_composite = .false.
300 native_direct_valence_atom_composite = .false.
301 gapw_all_all_electron = .false.
302 gapw_all_pseudopotentials = .false.
303 gapw_mixed_core_representations = .false.
304 native_gapw_composite_direct_ao = .false.
305 native_gapw_composite_reference = .false.
306 native_gapw_periodic_atom_composite = .false.
307 native_grid_diagnostics = .false.
308 native_skala_composite_contraction = 0.0_dp
309 native_skala_composite_rho_contraction = 0.0_dp
310 native_skala_composite_tau_contraction = 0.0_dp
311 native_skala_restore_exc = .false.
312
313 CALL get_qs_env(qs_env, &
314 ks_env=ks_env, &
315 dft_control=dft_control, &
316 matrix_h_kp=matrix_h, &
317 matrix_h_im_kp=matrix_h_im, &
318 matrix_s_kp=matrix_s, &
319 matrix_ks_kp=ks_matrix, &
320 matrix_ks_im_kp=ks_matrix_im, &
321 matrix_vxc=matrix_vxc, &
322 matrix_vhxc=matrix_vhxc, &
323 matrix_vxc_kp=matrix_vxc_kp, &
324 pw_env=pw_env, &
325 cell=cell, &
326 atomic_kind_set=atomic_kind_set, &
327 para_env=para_env, &
328 input=input, &
329 virial=virial, &
330 v_hartree_rspace=v_hartree_rspace, &
331 vee=vee, &
332 rho_nlcc=rho_nlcc, &
333 rho=rho, &
334 rho_core=rho_core, &
335 rho_xc=rho_xc, &
336 sab_orb=sab_orb, &
337 energy=energy, &
338 force=force, &
339 kpoints=kpoints, &
340 do_kpoints=do_kpoints, &
341 particle_set=particle_set, &
342 qs_kind_set=qs_kind_set, &
343 natom=natom)
344
345 CALL qs_rho_get(rho, rho_r=rho_r, rho_ao_kp=rho_ao)
346
347 nimages = dft_control%nimages
348 nspins = dft_control%nspins
349
350 ! remap pointer to allow for non-kpoint external ks matrix
351 IF (PRESENT(ext_ks_matrix)) ks_matrix(1:nspins, 1:1) => ext_ks_matrix(1:nspins)
352
353 use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
354
355 adiabatic_rescaling_section => section_vals_get_subs_vals(input, "DFT%XC%ADIABATIC_RESCALING")
356 CALL section_vals_get(adiabatic_rescaling_section, explicit=do_adiabatic_rescaling)
357 just_energy_xc = just_energy
358 IF (do_adiabatic_rescaling) THEN
359 !! If we perform adiabatic rescaling, the xc potential has to be scaled by the xc- and
360 !! HFX-energy. Thus, let us first calculate the energy
361 just_energy_xc = .true.
362 END IF
363
364 cpassert(ASSOCIATED(matrix_h))
365 cpassert(ASSOCIATED(matrix_s))
366 cpassert(ASSOCIATED(rho))
367 cpassert(ASSOCIATED(pw_env))
368 cpassert(SIZE(ks_matrix, 1) > 0)
369 dokp = (nimages > 1)
370
371 ! Setup the possible usage of DDAPC charges
372 do_ddapc = dft_control%qs_control%ddapc_restraint .OR. &
373 qs_env%cp_ddapc_ewald%do_decoupling .OR. &
374 qs_env%cp_ddapc_ewald%do_qmmm_periodic_decpl .OR. &
375 qs_env%cp_ddapc_ewald%do_solvation
376
377 ! Check if LRIGPW is used
378 lrigpw = dft_control%qs_control%lrigpw
379 rigpw = dft_control%qs_control%rigpw
380 IF (rigpw) THEN
381 cpassert(nimages == 1)
382 END IF
383 IF (lrigpw .AND. rigpw) THEN
384 cpabort(" LRI and RI are not compatible")
385 END IF
386
387 ! Check for GAPW method : additional terms for local densities
388 gapw = dft_control%qs_control%gapw
389 gapw_xc = dft_control%qs_control%gapw_xc
390 IF (gapw_xc .AND. gapw) THEN
391 cpabort(" GAPW and GAPW_XC are not compatible")
392 END IF
393 IF ((gapw .AND. lrigpw) .OR. (gapw_xc .AND. lrigpw)) THEN
394 cpabort(" GAPW/GAPW_XC and LRIGPW are not compatible")
395 END IF
396 IF ((gapw .AND. rigpw) .OR. (gapw_xc .AND. rigpw)) THEN
397 cpabort(" GAPW/GAPW_XC and RIGPW are not compatible")
398 END IF
399
400 do_ppl = dft_control%qs_control%do_ppl_method == do_ppl_grid
401 IF (do_ppl) THEN
402 cpassert(.NOT. gapw)
403 CALL get_qs_env(qs_env=qs_env, vppl=vppl_rspace)
404 END IF
405
406 IF (gapw_xc) THEN
407 cpassert(ASSOCIATED(rho_xc))
408 END IF
409
410 ! gets the tmp grids
411 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, poisson_env=poisson_env)
412
413 IF (gapw .AND. (poisson_env%parameters%solver == pw_poisson_implicit)) THEN
414 cpabort("The implicit Poisson solver cannot be used in conjunction with GAPW.")
415 END IF
416
417 ! *** Prepare densities for gapw ***
418 IF (gapw .OR. gapw_xc) THEN
419 CALL prepare_gapw_den(qs_env, do_rho0=(.NOT. gapw_xc))
420 END IF
421
422 ! Calculate the Hartree potential
423 CALL auxbas_pw_pool%create_pw(v_hartree_gspace)
424 CALL auxbas_pw_pool%create_pw(rho_tot_gspace)
425
426 scf_section => section_vals_get_subs_vals(input, "DFT%SCF")
427 IF (btest(cp_print_key_should_output(logger%iter_info, scf_section, &
428 "PRINT%DETAILED_ENERGY"), &
429 cp_p_file) .AND. &
430 (.NOT. gapw) .AND. (.NOT. gapw_xc) .AND. &
431 (.NOT. (poisson_env%parameters%solver == pw_poisson_implicit))) THEN
432 CALL pw_zero(rho_tot_gspace)
433 CALL calc_rho_tot_gspace(rho_tot_gspace, qs_env, rho, skip_nuclear_density=.true.)
434 CALL pw_poisson_solve(poisson_env, rho_tot_gspace, energy%e_hartree, &
435 v_hartree_gspace)
436 CALL pw_zero(rho_tot_gspace)
437 CALL pw_zero(v_hartree_gspace)
438 END IF
439
440 ! Get the total density in g-space [ions + electrons]
441 CALL calc_rho_tot_gspace(rho_tot_gspace, qs_env, rho)
442
443 IF (qs_env%scf_control%gce%do_gce .AND. .NOT. dft_control%do_pcc) THEN
444 cpabort("GCE requires DFT%PLANAR_COUNTER_CHARGE to define the countercharge plane.")
445 END IF
446
447 ! Add the planar counter charge density
448 IF (dft_control%do_pcc) THEN
449 CALL planar_counter_charge(rho_tot_gspace, dft_control%pcc_control, auxbas_pw_pool)
450 END IF
451
452 IF (my_print) THEN
453 CALL print_densities(qs_env, rho)
454 END IF
455
456 IF (dft_control%do_sccs) THEN
457 ! Self-consistent continuum solvation (SCCS) model
458 NULLIFY (v_sccs_rspace)
459 ALLOCATE (v_sccs_rspace)
460 CALL auxbas_pw_pool%create_pw(v_sccs_rspace)
461
462 IF (poisson_env%parameters%solver == pw_poisson_implicit) THEN
463 cpabort("The implicit Poisson solver cannot be used together with SCCS.")
464 END IF
465
466 IF (use_virial .AND. calculate_forces) THEN
467 CALL sccs(qs_env, rho_tot_gspace, v_hartree_gspace, v_sccs_rspace, &
468 h_stress=h_stress)
469 virial%pv_ehartree = virial%pv_ehartree + h_stress/real(para_env%num_pe, dp)
470 virial%pv_virial = virial%pv_virial + h_stress/real(para_env%num_pe, dp)
471 ELSE
472 CALL sccs(qs_env, rho_tot_gspace, v_hartree_gspace, v_sccs_rspace)
473 END IF
474 ELSE
475 ! Getting the Hartree energy and Hartree potential. Also getting the stress tensor
476 ! from the Hartree term if needed. No nuclear force information here
477 IF (use_virial .AND. calculate_forces) THEN
478 h_stress(:, :) = 0.0_dp
479 CALL pw_poisson_solve(poisson_env, rho_tot_gspace, energy%hartree, &
480 v_hartree_gspace, h_stress=h_stress, &
481 rho_core=rho_core)
482 virial%pv_ehartree = virial%pv_ehartree + h_stress/real(para_env%num_pe, dp)
483 virial%pv_virial = virial%pv_virial + h_stress/real(para_env%num_pe, dp)
484 ELSE
485 CALL pw_poisson_solve(poisson_env, rho_tot_gspace, energy%hartree, &
486 v_hartree_gspace, rho_core=rho_core)
487 END IF
488 END IF
489
490 IF (dft_control%do_paep .OR. qs_env%scf_control%gce%do_gce) THEN
491 CALL pw_transfer(v_hartree_gspace, v_hartree_rspace)
492 CALL planar_averaged_v_hartree_3d(v_hartree_rspace, dft_control, qs_env%scf_control%gce%do_gce, &
493 qs_env%scf_control%gce%ref_esp, para_env)
494 END IF
495
496 ! In case decouple periodic images and/or apply restraints to charges
497 IF (do_ddapc) THEN
498 CALL qs_ks_ddapc(qs_env, auxbas_pw_pool, rho_tot_gspace, v_hartree_gspace, &
499 v_spin_ddapc_rest_r, energy, calculate_forces, ks_matrix, &
500 just_energy)
501 ELSE
502 dft_control%qs_control%ddapc_explicit_potential = .false.
503 dft_control%qs_control%ddapc_restraint_is_spin = .false.
504 IF (.NOT. just_energy) THEN
505 CALL pw_transfer(v_hartree_gspace, v_hartree_rspace)
506 CALL pw_scale(v_hartree_rspace, v_hartree_rspace%pw_grid%dvol)
507 END IF
508 END IF
509 CALL auxbas_pw_pool%give_back_pw(v_hartree_gspace)
510
511 IF (dft_control%correct_surf_dip) THEN
512 IF (dft_control%surf_dip_correct_switch) THEN
513 CALL calc_dipsurf_potential(qs_env, energy)
514 energy%hartree = energy%hartree + energy%surf_dipole
515 END IF
516 END IF
517
518 ! SIC
519 CALL calc_v_sic_rspace(v_sic_rspace, energy, qs_env, dft_control, rho, poisson_env, &
520 just_energy, calculate_forces, auxbas_pw_pool)
521
522 ! Check if CDFT constraint is needed
523 CALL qs_ks_cdft_constraint(qs_env, auxbas_pw_pool, calculate_forces, cdft_control)
524
525 ! Adds the External Potential if requested
526 IF (dft_control%apply_external_potential) THEN
527 ! Compute the energy due to the external potential
528 ee_ener = 0.0_dp
529 DO ispin = 1, nspins
530 ee_ener = ee_ener + pw_integral_ab(rho_r(ispin), vee)
531 END DO
532 IF (.NOT. just_energy) THEN
533 IF (gapw) THEN
534 CALL get_qs_env(qs_env=qs_env, &
535 rho0_s_rs=rho0_s_rs, &
536 rhoz_cneo_s_rs=rhoz_cneo_s_rs)
537 cpassert(ASSOCIATED(rho0_s_rs))
538 IF (ASSOCIATED(rhoz_cneo_s_rs)) THEN
539 CALL pw_axpy(rhoz_cneo_s_rs, rho0_s_rs)
540 END IF
541 ee_ener = ee_ener + pw_integral_ab(rho0_s_rs, vee)
542 IF (ASSOCIATED(rhoz_cneo_s_rs)) THEN
543 CALL pw_axpy(rhoz_cneo_s_rs, rho0_s_rs, -1.0_dp)
544 END IF
545 END IF
546 END IF
547 ! the sign accounts for the charge of the electrons
548 energy%ee = -ee_ener
549 END IF
550
551 ! Adds the QM/MM potential
552 IF (qs_env%qmmm) THEN
553 CALL qmmm_calculate_energy(qs_env=qs_env, &
554 rho=rho_r, &
555 v_qmmm=qs_env%ks_qmmm_env%v_qmmm_rspace, &
556 qmmm_energy=energy%qmmm_el)
557 IF (qs_env%qmmm_env_qm%image_charge) THEN
558 CALL calculate_image_pot(v_hartree_rspace=v_hartree_rspace, &
559 rho_hartree_gspace=rho_tot_gspace, &
560 energy=energy, &
561 qmmm_env=qs_env%qmmm_env_qm, &
562 qs_env=qs_env)
563 IF (.NOT. just_energy) THEN
564 CALL add_image_pot_to_hartree_pot(v_hartree=v_hartree_rspace, &
565 v_metal=qs_env%ks_qmmm_env%v_metal_rspace, &
566 qs_env=qs_env)
567 IF (calculate_forces) THEN
568 CALL integrate_potential_devga_rspace( &
569 potential=v_hartree_rspace, coeff=qs_env%image_coeff, &
570 forces=qs_env%qmmm_env_qm%image_charge_pot%image_forcesMM, &
571 qmmm_env=qs_env%qmmm_env_qm, qs_env=qs_env)
572 END IF
573 END IF
574 CALL qs_env%ks_qmmm_env%v_metal_rspace%release()
575 DEALLOCATE (qs_env%ks_qmmm_env%v_metal_rspace)
576 END IF
577 IF (.NOT. just_energy) THEN
578 CALL qmmm_modify_hartree_pot(v_hartree=v_hartree_rspace, &
579 v_qmmm=qs_env%ks_qmmm_env%v_qmmm_rspace, scale=1.0_dp)
580 END IF
581 END IF
582 CALL auxbas_pw_pool%give_back_pw(rho_tot_gspace)
583
584 ! SMEAGOL interface
585 IF (dft_control%smeagol_control%smeagol_enabled .AND. &
586 dft_control%smeagol_control%run_type == smeagol_runtype_emtransport) THEN
587 cpassert(ASSOCIATED(dft_control%smeagol_control%aux))
588 CALL smeagol_shift_v_hartree(v_hartree_rspace, cell, &
589 dft_control%smeagol_control%aux%HartreeLeadsLeft, &
590 dft_control%smeagol_control%aux%HartreeLeadsRight, &
591 dft_control%smeagol_control%aux%HartreeLeadsBottom, &
592 dft_control%smeagol_control%aux%VBias, &
593 dft_control%smeagol_control%aux%minL, &
594 dft_control%smeagol_control%aux%maxR, &
595 dft_control%smeagol_control%aux%isexplicit_maxR, &
596 dft_control%smeagol_control%aux%isexplicit_HartreeLeadsBottom)
597 END IF
598
599 ! calculate the density matrix for the fitted mo_coeffs
600 IF (dft_control%do_admm) THEN
601 IF (PRESENT(ext_xc_section)) THEN
602 CALL hfx_admm_init(qs_env, calculate_forces, ext_xc_section)
603 ELSE
604 CALL hfx_admm_init(qs_env, calculate_forces)
605 END IF
606
607 IF (dft_control%do_admm_mo) THEN
608 IF (qs_env%run_rtp) THEN
609 CALL rtp_admm_calc_rho_aux(qs_env)
610 ELSE
611 IF (dokp) THEN
612 CALL admm_mo_calc_rho_aux_kp(qs_env)
613 ELSE
614 CALL admm_mo_calc_rho_aux(qs_env)
615 END IF
616 END IF
617 ELSE IF (dft_control%do_admm_dm) THEN
618 CALL admm_dm_calc_rho_aux(qs_env)
619 END IF
620 END IF
621
622 ! only activate stress calculation if
623 IF (use_virial .AND. calculate_forces) virial%pv_calculate = .true.
624
625 ! *** calculate the xc potential on the pw density ***
626 ! *** associates v_rspace_new if the xc potential needs to be computed.
627 ! If we do wavefunction fitting, we need the vxc_potential in the auxiliary basis set
628 IF (dft_control%do_admm) THEN
629 CALL get_qs_env(qs_env, admm_env=admm_env)
630 xc_section => admm_env%xc_section_aux
631 CALL get_admm_env(admm_env, rho_aux_fit=rho_struct)
632
633 ! here we ignore a possible vdW section in admm_env%xc_section_aux
634 CALL qs_vxc_create(ks_env=ks_env, rho_struct=rho_struct, xc_section=xc_section, &
635 vxc_rho=v_rspace_new_aux_fit, vxc_tau=v_tau_rspace_aux_fit, exc=energy%exc_aux_fit, &
636 just_energy=just_energy_xc)
637
638 IF (admm_env%do_gapw) THEN
639 !compute the potential due to atomic densities
640 CALL calculate_vxc_atom(qs_env, energy_only=just_energy_xc, exc1=energy%exc1_aux_fit, &
641 kind_set_external=admm_env%admm_gapw_env%admm_kind_set, &
642 xc_section_external=xc_section, &
643 rho_atom_set_external=admm_env%admm_gapw_env%local_rho_set%rho_atom_set, &
644 calculate_forces=calculate_forces)
645
646 END IF
647
648 NULLIFY (rho_struct)
649
650 IF (use_virial .AND. calculate_forces) THEN
651 vscale = 1.0_dp
652 !Note: ADMMS and ADMMP stress tensor only for closed-shell calculations
653 IF (admm_env%do_admms) vscale = admm_env%gsi(1)**(2.0_dp/3.0_dp)
654 IF (admm_env%do_admmp) vscale = admm_env%gsi(1)**2
655 virial%pv_exc = virial%pv_exc - vscale*virial%pv_xc
656 virial%pv_virial = virial%pv_virial - vscale*virial%pv_xc
657 ! virial%pv_xc will be zeroed in the xc routines
658 END IF
659 xc_section => admm_env%xc_section_primary
660 ELSE
661 xc_section => section_vals_get_subs_vals(input, "DFT%XC")
662 ! build ks matrix with an xc section potentially different from the one defined in input
663 IF (PRESENT(ext_xc_section)) xc_section => ext_xc_section
664 END IF
665
666 IF (gapw_xc) THEN
667 CALL get_qs_env(qs_env=qs_env, rho_xc=rho_struct)
668 ELSE
669 CALL get_qs_env(qs_env=qs_env, rho=rho_struct)
670 END IF
671
672 ! zmp
673 IF (dft_control%apply_external_density .OR. dft_control%apply_external_vxc) THEN
674 energy%exc = 0.0_dp
675 CALL calculate_zmp_potential(qs_env, v_rspace_new, rho, exc=energy%exc)
676 ELSE
677 ! Embedding potential (runs regardless of XC method)
678 IF (dft_control%apply_embed_pot) THEN
679 NULLIFY (v_rspace_embed)
680 energy%embed_corr = 0.0_dp
681 CALL get_embed_potential_energy(qs_env, rho, v_rspace_embed, dft_control, &
682 energy%embed_corr, just_energy)
683 END IF
684
685 ! Everything else, either via GauXC or manual XC computation
686 native_skala_evaluator = xc_section_uses_native_skala_grid(xc_section)
687 paw_composite_representation = .false.
688 IF (dft_control%use_gauxc .AND. (gapw .OR. gapw_xc)) THEN
689 paw_composite_representation = xc_section_uses_gauxc_model(xc_section) .AND. &
690 skala_gapw_representation(xc_section) == skala_gapw_paw_one_center .AND. &
691 gauxc_gapw_has_paw_pseudopotentials(qs_kind_set)
692 native_skala_evaluator = native_skala_evaluator .OR. &
693 paw_composite_representation
694 END IF
695 IF (dft_control%use_gauxc) THEN
696 IF (native_skala_evaluator) THEN
697 CALL ensure_native_skala_grid_scope(xc_section)
698 gapw_representation = skala_gapw_representation(xc_section)
699 IF (gapw .OR. gapw_xc) THEN
700 gapw_all_all_electron = gauxc_gapw_all_all_electron(qs_kind_set)
701 gapw_all_pseudopotentials = gauxc_gapw_all_pseudopotentials(qs_kind_set)
702 gapw_mixed_core_representations = &
703 .NOT. gapw_all_all_electron .AND. .NOT. gapw_all_pseudopotentials
704 END IF
705 native_direct_valence_atom_composite = &
706 xc_section_uses_native_skala_grid(xc_section) .AND. &
707 native_skala_uses_atom_composite_grid(xc_section) .AND. &
708 ((.NOT. gapw .AND. .NOT. gapw_xc) .OR. &
709 (gapw_representation == skala_gapw_direct_valence .AND. &
710 gapw_all_pseudopotentials))
711 native_gapw_composite_reference = &
712 native_skala_gapw_composite_reference(xc_section) .AND. (gapw .OR. gapw_xc)
713 native_gapw_atom_composite_requested = &
714 native_skala_gapw_atom_composite_requested(xc_section) .AND. &
715 (gapw .OR. gapw_xc)
716 native_gapw_atom_composite_reference = &
717 native_gapw_atom_composite_requested .OR. paw_composite_representation
718 native_gapw_periodic_atom_composite = &
719 native_skala_uses_atom_composite_grid(xc_section)
720 IF (gapw_mixed_core_representations .AND. &
721 .NOT. native_gapw_periodic_atom_composite) THEN
722 CALL cp_abort(__location__, &
723 "Mixed all-electron and pseudopotential GAPW kinds require "// &
724 "NATIVE_GRID_LAYOUT ATOM_COMPOSITE so that their primitive "// &
725 "fields are combined before Skala feature construction.")
726 END IF
727 native_gapw_atom_composite_reference = &
728 native_gapw_atom_composite_reference .OR. &
729 (gapw_mixed_core_representations .AND. &
730 native_gapw_periodic_atom_composite)
731 native_gapw_all_electron_atom_composite = &
732 (gapw .OR. gapw_xc) .AND. &
733 gapw_all_all_electron .AND. &
734 (.NOT. native_gapw_composite_reference) .AND. &
735 native_gapw_periodic_atom_composite
736 native_gapw_atom_composite_reference = &
737 native_gapw_atom_composite_reference .OR. &
738 native_gapw_all_electron_atom_composite
739 IF (paw_composite_representation) THEN
740 IF (any(cell%perd /= 0)) THEN
741 native_gapw_composite_reference = &
742 .NOT. native_gapw_periodic_atom_composite
743 native_gapw_atom_composite_reference = &
744 native_gapw_periodic_atom_composite
745 ELSE
746 native_gapw_composite_reference = .false.
747 native_gapw_atom_composite_reference = .true.
748 END IF
749 END IF
750 IF (native_gapw_composite_reference .AND. native_gapw_atom_composite_reference) THEN
751 CALL cp_abort(__location__, &
752 "Select only one native-grid GAPW composite reference route.")
753 END IF
754 native_gapw_composite_direct_ao = native_gapw_composite_reference .AND. &
755 native_skala_gapw_composite_direct_ao(xc_section)
756 gauxc_section => get_gauxc_section(xc_section)
757 IF (ASSOCIATED(gauxc_section)) THEN
758 CALL section_vals_val_get(gauxc_section, "NATIVE_GRID_DIAGNOSTICS", &
759 l_val=native_grid_diagnostics)
760 END IF
761 IF ((.NOT. do_kpoints) .AND. nimages /= 1) THEN
762 CALL cp_abort(__location__, &
763 "Native SKALA grid evaluation supports multiple images only "// &
764 "for k-point calculations.")
765 END IF
766 IF (do_kpoints) THEN
767 cpassert(ASSOCIATED(kpoints))
768 gauxc_section => get_gauxc_section(xc_section)
769 cpassert(ASSOCIATED(gauxc_section))
770 CALL section_vals_val_get(gauxc_section, "NATIVE_GRID_USE_CUDA", l_val=native_grid_use_cuda)
771 IF (.NOT. native_grid_use_cuda) THEN
772 IF (para_env%mepos == 0 .AND. .NOT. native_grid_cpu_kpoints_warned) THEN
773 CALL cp_warn(__location__, &
774 "Native SKALA grid evaluation with k-points is using the CPU TorchScript "// &
775 "path. Use a mutually compatible BLAS, ScaLAPACK, OpenMP, and LibTorch "// &
776 "runtime stack, or select NATIVE_GRID_USE_CUDA T.")
777 native_grid_cpu_kpoints_warned = .true.
778 END IF
779 END IF
780 END IF
781 IF (dft_control%roks) THEN
782 cpabort("Native SKALA grid evaluation does not support ROKS.")
783 END IF
784 IF (dft_control%do_admm) THEN
785 cpabort("Native SKALA grid evaluation does not support ADMM.")
786 END IF
787 ! Force and stress rebuilds re-enter this path for derivatives and VXC only. The
788 ! autograd virial already contains the rebuilt XC volume term when qs_vxc_create
789 ! returns, so the externally reported energy must be restored to its SCF value.
790 native_skala_restore_exc = calculate_forces
791 IF (native_skala_restore_exc) THEN
792 native_skala_exc_scf = energy%exc
793 native_skala_total_scf = energy%total
794 END IF
795 IF (calculate_forces) THEN
796 ALLOCATE (native_skala_atom_force(3, natom))
797 native_skala_atom_force = 0.0_dp
798 IF (native_gapw_atom_composite_reference .OR. &
799 native_direct_valence_atom_composite) THEN
800 CALL qs_vxc_create(ks_env=ks_env, rho_struct=rho_struct, xc_section=xc_section, &
801 vxc_rho=v_rspace_new, vxc_tau=v_tau_rspace, exc=energy%exc, &
802 edisp=edisp, dispersion_env=qs_env%dispersion_env, &
803 just_energy=just_energy_xc, qs_env_external=qs_env, &
804 native_gapw_composite_override=native_gapw_composite_reference, &
805 native_skala_defer_to_atom_composite=.true.)
806 ELSE
807 CALL qs_vxc_create(ks_env=ks_env, rho_struct=rho_struct, xc_section=xc_section, &
808 vxc_rho=v_rspace_new, vxc_tau=v_tau_rspace, exc=energy%exc, &
809 edisp=edisp, dispersion_env=qs_env%dispersion_env, &
810 just_energy=just_energy_xc, &
811 native_skala_atom_force=native_skala_atom_force, &
812 qs_env_external=qs_env, &
813 native_gapw_composite_override=native_gapw_composite_reference)
814 END IF
815 IF (native_gapw_composite_reference .AND. .NOT. native_gapw_composite_direct_ao .AND. &
816 ASSOCIATED(v_rspace_new) .AND. ASSOCIATED(v_tau_rspace)) THEN
817 IF (native_grid_diagnostics .AND. para_env%mepos == 0) THEN
818 output_unit = cp_logger_get_default_io_unit()
819 IF (output_unit > 0) THEN
820 DO iatom = 1, natom
821 WRITE (unit=output_unit, fmt="(T2,A,1X,I0,3(1X,ES20.12))") &
822 "SKALA_GPW| Native regular-grid atom force", iatom, &
823 native_skala_atom_force(:, iatom)
824 END DO
825 END IF
826 END IF
827 IF (use_virial) THEN
828 native_skala_composite_virial = 0.0_dp
829 CALL integrate_gapw_composite_vxc_gspace( &
830 qs_env, auxbas_pw_pool, v_rspace_new, v_tau_rspace, &
831 atom_force=native_skala_atom_force, &
832 strain_virial=native_skala_composite_virial, &
833 one_center_contraction=native_skala_composite_contraction, &
834 one_center_rho_contraction=native_skala_composite_rho_contraction, &
835 one_center_tau_contraction=native_skala_composite_tau_contraction)
836 IF (native_grid_diagnostics .AND. para_env%mepos == 0) THEN
837 output_unit = cp_logger_get_default_io_unit()
838 IF (output_unit > 0) THEN
839 WRITE (unit=output_unit, fmt="(T2,A)") &
840 "SKALA_GPW| Composite-direction one-center virial"
841 DO iatom = 1, 3
842 WRITE (unit=output_unit, fmt="(T2,A,1X,3ES20.10)") &
843 "SKALA_GPW|", native_skala_composite_virial(iatom, :)
844 END DO
845 END IF
846 END IF
847 virial%pv_xc = virial%pv_xc + native_skala_composite_virial
848 ELSE
849 CALL integrate_gapw_composite_vxc_gspace( &
850 qs_env, auxbas_pw_pool, v_rspace_new, v_tau_rspace, &
851 atom_force=native_skala_atom_force, &
852 one_center_contraction=native_skala_composite_contraction, &
853 one_center_rho_contraction=native_skala_composite_rho_contraction, &
854 one_center_tau_contraction=native_skala_composite_tau_contraction)
855 END IF
856 END IF
857 IF (native_grid_diagnostics .AND. para_env%mepos == 0) THEN
858 output_unit = cp_logger_get_default_io_unit()
859 IF (output_unit > 0) THEN
860 WRITE (unit=output_unit, fmt="(T2,A,1X,ES20.10)") &
861 "SKALA_GPW| Composite-direction one-center VXC contraction", &
862 native_skala_composite_contraction
863 WRITE (unit=output_unit, fmt="(T2,A,1X,ES20.10)") &
864 "SKALA_GPW| Composite-direction one-center rho contraction", &
865 native_skala_composite_rho_contraction
866 WRITE (unit=output_unit, fmt="(T2,A,1X,ES20.10)") &
867 "SKALA_GPW| Composite-direction one-center tau contraction", &
868 native_skala_composite_tau_contraction
869 DO iatom = 1, natom
870 WRITE (unit=output_unit, fmt="(T2,A,1X,I0,3(1X,ES20.12))") &
871 "SKALA_GPW| Native atom force", iatom, native_skala_atom_force(:, iatom)
872 END DO
873 END IF
874 END IF
875 cpassert(ASSOCIATED(force))
876 cpassert(ASSOCIATED(atomic_kind_set))
877 CALL get_atomic_kind_set(atomic_kind_set, atom_of_kind=atom_of_kind, kind_of=kind_of)
878 DO iatom = 1, natom
879 ikind = kind_of(iatom)
880 atom_a = atom_of_kind(iatom)
881 force(ikind)%rho_elec(:, atom_a) = force(ikind)%rho_elec(:, atom_a) + &
882 native_skala_atom_force(:, iatom)
883 END DO
884 DEALLOCATE (atom_of_kind, kind_of, native_skala_atom_force)
885 ELSE
886 CALL qs_vxc_create(ks_env=ks_env, rho_struct=rho_struct, xc_section=xc_section, &
887 vxc_rho=v_rspace_new, vxc_tau=v_tau_rspace, exc=energy%exc, &
888 edisp=edisp, dispersion_env=qs_env%dispersion_env, &
889 just_energy=just_energy_xc, qs_env_external=qs_env, &
890 native_gapw_composite_override=native_gapw_composite_reference, &
891 native_skala_defer_to_atom_composite= &
892 (native_gapw_atom_composite_reference .OR. &
893 native_direct_valence_atom_composite))
894 IF (native_gapw_composite_reference .AND. .NOT. native_gapw_composite_direct_ao .AND. &
895 ASSOCIATED(v_rspace_new) .AND. ASSOCIATED(v_tau_rspace)) THEN
896 CALL integrate_gapw_composite_vxc_gspace( &
897 qs_env, auxbas_pw_pool, v_rspace_new, v_tau_rspace, &
898 one_center_contraction=native_skala_composite_contraction, &
899 one_center_rho_contraction=native_skala_composite_rho_contraction, &
900 one_center_tau_contraction=native_skala_composite_tau_contraction)
901 IF (native_grid_diagnostics .AND. para_env%mepos == 0) THEN
902 output_unit = cp_logger_get_default_io_unit()
903 IF (output_unit > 0) THEN
904 WRITE (unit=output_unit, fmt="(T2,A,1X,ES20.10)") &
905 "SKALA_GPW| Composite-direction one-center VXC contraction", &
906 native_skala_composite_contraction
907 WRITE (unit=output_unit, fmt="(T2,A,1X,ES20.10)") &
908 "SKALA_GPW| Composite-direction one-center rho contraction", &
909 native_skala_composite_rho_contraction
910 WRITE (unit=output_unit, fmt="(T2,A,1X,ES20.10)") &
911 "SKALA_GPW| Composite-direction one-center tau contraction", &
912 native_skala_composite_tau_contraction
913 END IF
914 END IF
915 END IF
916 END IF
917 IF (native_skala_restore_exc) energy%exc = native_skala_exc_scf
918 IF (native_direct_valence_atom_composite) THEN
919 cpassert(ASSOCIATED(v_rspace_new))
920 cpassert(ASSOCIATED(v_tau_rspace))
921 CALL calculate_vxc_atom( &
922 qs_env, just_energy_xc, energy%exc1, xc_section_external=xc_section, &
923 calculate_forces=calculate_forces, composite_vxc_rho=v_rspace_new, &
924 composite_vxc_tau=v_tau_rspace, direct_valence_atom_grid=.true.)
925 energy%exc = 0.0_dp
926 ELSE IF ((gapw .OR. gapw_xc) .AND. .NOT. native_gapw_composite_reference) THEN
927 IF (native_gapw_atom_composite_reference) THEN
928 cpassert(ASSOCIATED(v_rspace_new))
929 cpassert(ASSOCIATED(v_tau_rspace))
930 CALL calculate_vxc_atom( &
931 qs_env, just_energy_xc, energy%exc1, xc_section_external=xc_section, &
932 calculate_forces=calculate_forces, composite_vxc_rho=v_rspace_new, &
933 composite_vxc_tau=v_tau_rspace, atom_composite_grid=.true.)
934 energy%exc = 0.0_dp
935 ELSE
936 CALL calculate_vxc_atom(qs_env, just_energy_xc, energy%exc1, &
937 xc_section_external=xc_section, &
938 calculate_forces=calculate_forces)
939 END IF
940 END IF
941 IF (edisp /= 0.0_dp) energy%dispersion = edisp
942 IF (qs_env%requires_matrix_vxc .AND. ASSOCIATED(v_rspace_new)) THEN
943 IF (do_kpoints) THEN
944 CALL compute_matrix_vxc_kp(qs_env=qs_env, v_rspace=v_rspace_new, &
945 matrix_vxc_kp=matrix_vxc_kp, &
946 gapw_full_basis=native_gapw_composite_direct_ao)
947 CALL set_ks_env(ks_env, matrix_vxc_kp=matrix_vxc_kp)
948 ELSE
949 CALL compute_matrix_vxc(qs_env=qs_env, v_rspace=v_rspace_new, &
950 matrix_vxc=matrix_vxc, &
951 gapw_full_basis=native_gapw_composite_direct_ao)
952 CALL set_ks_env(ks_env, matrix_vxc=matrix_vxc)
953 END IF
954 END IF
955 ELSE
956 use_gauxc_matrix = .true.
957 CALL apply_gauxc(qs_env, xc_section, calculate_forces)
958 IF (gapw_xc .OR. (gapw .AND. gauxc_gapw_has_paw_pseudopotentials(qs_kind_set))) THEN
959 CALL calculate_vxc_atom(qs_env, just_energy_xc, energy%exc1, &
960 xc_section_external=xc_section, &
961 calculate_forces=calculate_forces)
962 END IF
963 END IF
964 ELSE
965 CALL qs_vxc_create(ks_env=ks_env, rho_struct=rho_struct, xc_section=xc_section, &
966 vxc_rho=v_rspace_new, vxc_tau=v_tau_rspace, exc=energy%exc, &
967 edisp=edisp, dispersion_env=qs_env%dispersion_env, &
968 just_energy=just_energy_xc)
969 IF (edisp /= 0.0_dp) energy%dispersion = edisp
970 IF (qs_env%requires_matrix_vxc .AND. ASSOCIATED(v_rspace_new)) THEN
971 CALL compute_matrix_vxc(qs_env=qs_env, v_rspace=v_rspace_new, matrix_vxc=matrix_vxc)
972 CALL set_ks_env(ks_env, matrix_vxc=matrix_vxc)
973 END IF
974
975 IF (gapw .OR. gapw_xc) THEN
976 CALL calculate_vxc_atom(qs_env, just_energy_xc, energy%exc1, &
977 xc_section_external=xc_section, &
978 calculate_forces=calculate_forces)
979 END IF
980 END IF
981 END IF
982
983 IF (gapw .AND. dft_control%qs_control%cdft) THEN
984 ALLOCATE (cdft_gapw_values(SIZE(cdft_control%group)))
985 IF (cdft_control%atomic_charges) THEN
986 ALLOCATE (cdft_charge_correction(natom, nspins), &
987 cdft_electronic_charge(cdft_control%natoms, nspins))
988 CALL gapw_cdft_one_center(qs_env, just_energy, calculate_forces, &
989 cdft_gapw_values, cdft_charge_correction)
990 DO ispin = 1, nspins
991 DO iatom = 1, cdft_control%natoms
992 cdft_electronic_charge(iatom, ispin) = &
993 pw_integral_ab(cdft_control%charge(iatom), rho_r(ispin), local_only=.true.)
994 END DO
995 END DO
996 CALL para_env%sum(cdft_electronic_charge)
997 DO ispin = 1, nspins
998 DO iatom = 1, cdft_control%natoms
999 cdft_electronic_charge(iatom, ispin) = &
1000 cdft_electronic_charge(iatom, ispin) + &
1001 cdft_charge_correction(cdft_control%atoms(iatom), ispin)
1002 END DO
1003 END DO
1004 ELSE
1005 CALL gapw_cdft_one_center(qs_env, just_energy, calculate_forces, cdft_gapw_values)
1006 END IF
1007 cdft_control%value = cdft_control%value + cdft_gapw_values
1008 energy%cdft = energy%cdft + dot_product(cdft_control%strength, cdft_gapw_values)
1009 IF (cdft_control%atomic_charges) THEN
1010 CALL cdft_constraint_print(qs_env, cdft_electronic_charge)
1011 DEALLOCATE (cdft_charge_correction, cdft_electronic_charge)
1012 ELSE
1013 CALL cdft_constraint_print(qs_env, cdft_electronic_charge)
1014 END IF
1015 DEALLOCATE (cdft_gapw_values)
1016 END IF
1017
1018 IF (dft_control%mtlr_dft_with_perturbation .AND. .NOT. just_energy) THEN
1019 IF (do_adiabatic_rescaling .OR. use_gauxc_matrix) THEN
1020 cpabort("MTLR requires an XC potential on the real-space grid.")
1021 END IF
1022 IF (.NOT. ASSOCIATED(matrix_vhxc)) THEN
1023 ALLOCATE (matrix_vhxc(nspins))
1024 DO ispin = 1, nspins
1025 NULLIFY (matrix_vhxc(ispin)%matrix)
1026 ALLOCATE (matrix_vhxc(ispin)%matrix)
1027 CALL dbcsr_create(matrix_vhxc(ispin)%matrix, &
1028 template=ks_matrix(1, 1)%matrix)
1029 CALL cp_dbcsr_alloc_block_from_nbl(matrix_vhxc(ispin)%matrix, sab_orb)
1030 CALL dbcsr_set(matrix_vhxc(ispin)%matrix, 0.0_dp)
1031 END DO
1032 CALL set_ks_env(ks_env, matrix_vhxc=matrix_vhxc)
1033 ELSE
1034 cpassert(SIZE(matrix_vhxc) == nspins)
1035 DO ispin = 1, nspins
1036 cpassert(ASSOCIATED(matrix_vhxc(ispin)%matrix))
1037 END DO
1038 END IF
1039 DO ispin = 1, nspins
1040 CALL auxbas_pw_pool%create_pw(v_hxc_rspace(ispin))
1041 CALL pw_zero(v_hxc_rspace(ispin))
1042 CALL pw_axpy(v_hartree_rspace, v_hxc_rspace(ispin))
1043 IF (ASSOCIATED(v_rspace_new)) THEN
1044 CALL pw_axpy(v_rspace_new(ispin), &
1045 v_hxc_rspace(ispin), &
1046 v_rspace_new(ispin)%pw_grid%dvol)
1047 END IF
1048 CALL dbcsr_set(matrix_vhxc(ispin)%matrix, 0.0_dp)
1049 CALL integrate_v_rspace(v_hxc_rspace(ispin), &
1050 hmat=matrix_vhxc(ispin), &
1051 qs_env=qs_env, &
1052 calculate_forces=.false.)
1053 CALL auxbas_pw_pool%give_back_pw(v_hxc_rspace(ispin))
1054 END DO
1055 END IF
1056
1057 ! set hartree and xc potentials for use in Harris method
1058 IF (qs_env%harris_method) THEN
1059 CALL get_qs_env(qs_env, harris_env=harris_env)
1060 CALL harris_set_potentials(harris_env, v_hartree_rspace, v_rspace_new)
1061 END IF
1062
1063 NULLIFY (rho_struct)
1064 IF (use_virial .AND. calculate_forces) THEN
1065 virial%pv_exc = virial%pv_exc - virial%pv_xc
1066 virial%pv_virial = virial%pv_virial - virial%pv_xc
1067 END IF
1068
1069 ! *** Add Hartree-Fock contribution if required ***
1070 hfx_sections => section_vals_get_subs_vals(xc_section, "HF")
1071 CALL section_vals_get(hfx_sections, explicit=do_hfx)
1072
1073 ace_active = .false.
1074 ace_rebuild_frequency = 1
1075
1076 IF (do_hfx) THEN
1077 ace_section => section_vals_get_subs_vals(hfx_sections, "ACE")
1078 IF (ASSOCIATED(ace_section)) THEN
1079 CALL section_vals_val_get(ace_section, "ACTIVE", l_val=ace_active)
1080 CALL section_vals_val_get(ace_section, "REBUILD_FREQUENCY", i_val=ace_rebuild_frequency)
1081 END IF
1082 END IF
1083
1084 IF (do_hfx) THEN
1085 IF (dokp) THEN
1086 IF (ace_active) THEN
1087 cpabort("ACE-HFX for k-points is not implemented yet")
1088 ELSE
1089 CALL hfx_ks_matrix_kp(qs_env, ks_matrix, energy, calculate_forces)
1090 END IF
1091
1092 ELSE
1093 ! ext_xc_section may contain a hfx section
1094 IF (ace_active) THEN
1095 CALL hfx_ace_ks_matrix(qs_env, ks_matrix, rho, energy, calculate_forces, &
1096 just_energy, v_rspace_new, v_tau_rspace, &
1097 ace_rebuild_frequency, ext_xc_section=xc_section)
1098 ELSE
1099 CALL hfx_ks_matrix(qs_env, ks_matrix, rho, energy, calculate_forces, &
1100 just_energy, v_rspace_new, v_tau_rspace, ext_xc_section=xc_section)
1101 END IF
1102 END IF
1103 END IF !do_hfx
1104
1105 IF (do_ppl .AND. calculate_forces) THEN
1106 cpassert(.NOT. gapw)
1107 DO ispin = 1, nspins
1108 CALL integrate_ppl_rspace(rho_r(ispin), qs_env)
1109 END DO
1110 END IF
1111
1112 ! The atom-composite evaluator differentiates its atom-centered NLCC field directly.
1113 IF (ASSOCIATED(rho_nlcc) .AND. calculate_forces .AND. &
1114 .NOT. native_gapw_atom_composite_reference .AND. &
1115 .NOT. native_direct_valence_atom_composite) THEN
1116 DO ispin = 1, nspins
1117 CALL integrate_rho_nlcc(v_rspace_new(ispin), qs_env)
1118 IF (dft_control%do_admm) CALL integrate_rho_nlcc(v_rspace_new_aux_fit(ispin), qs_env)
1119 END DO
1120 END IF
1121
1122 ! calculate KG correction
1123 IF (dft_control%qs_control%do_kg .AND. just_energy) THEN
1124
1125 cpassert(nimages == 1)
1126 ksmat => ks_matrix(:, 1)
1127 CALL kg_ekin_subset(qs_env, ksmat, ekin_mol, calculate_forces, do_kernel=.false.)
1128
1129 ! subtract kg corr from the total energy
1130 energy%exc = energy%exc - ekin_mol
1131
1132 END IF
1133
1134 ! *** Single atom contributions ***
1135 IF (.NOT. just_energy) THEN
1136 IF (calculate_forces) THEN
1137 ! Getting nuclear force contribution from the core charge density
1138 IF ((poisson_env%parameters%solver == pw_poisson_implicit) .AND. &
1139 (poisson_env%parameters%dielectric_params%dielec_core_correction)) THEN
1140 block
1141 TYPE(pw_r3d_rs_type) :: v_minus_veps
1142 CALL auxbas_pw_pool%create_pw(v_minus_veps)
1143 CALL pw_copy(v_hartree_rspace, v_minus_veps)
1144 CALL pw_axpy(poisson_env%implicit_env%v_eps, v_minus_veps, -v_hartree_rspace%pw_grid%dvol)
1145 CALL integrate_v_core_rspace(v_minus_veps, qs_env)
1146 CALL auxbas_pw_pool%give_back_pw(v_minus_veps)
1147 END block
1148 ELSE
1149 CALL integrate_v_core_rspace(v_hartree_rspace, qs_env)
1150 END IF
1151 END IF
1152
1153 IF (.NOT. do_hfx) THEN
1154 ! Initialize the Kohn-Sham matrix with the core Hamiltonian matrix
1155 ! (sets ks sparsity equal to matrix_h sparsity)
1156 DO ispin = 1, nspins
1157 DO img = 1, nimages
1158 CALL dbcsr_get_info(ks_matrix(ispin, img)%matrix, name=name) ! keep the name
1159 CALL dbcsr_copy(ks_matrix(ispin, img)%matrix, matrix_h(1, img)%matrix, name=name)
1160 END DO
1161 END DO
1162 ! imaginary part if required
1163 IF (qs_env%run_rtp) THEN
1164 IF (dft_control%rtp_control%velocity_gauge) THEN
1165 cpassert(ASSOCIATED(matrix_h_im))
1166 cpassert(ASSOCIATED(ks_matrix_im))
1167 DO ispin = 1, nspins
1168 DO img = 1, nimages
1169 CALL dbcsr_get_info(ks_matrix_im(ispin, img)%matrix, name=name) ! keep the name
1170 CALL dbcsr_copy(ks_matrix_im(ispin, img)%matrix, matrix_h_im(1, img)%matrix, name=name)
1171 END DO
1172 END DO
1173 END IF
1174 END IF
1175 END IF
1176
1177 IF (use_virial .AND. calculate_forces) THEN
1178 pv_loc = virial%pv_virial
1179 END IF
1180 ! sum up potentials and integrate
1181 ! Pointing my_rho to the density matrix rho_ao
1182 my_rho => rho_ao
1183
1184 CALL sum_up_and_integrate(qs_env, ks_matrix, rho, my_rho, vppl_rspace, &
1185 v_rspace_new, v_rspace_new_aux_fit, v_tau_rspace, v_tau_rspace_aux_fit, &
1186 v_sic_rspace, v_spin_ddapc_rest_r, v_sccs_rspace, v_rspace_embed, &
1187 cdft_control, calculate_forces)
1188
1189 IF (use_gauxc_matrix) THEN
1190 IF (dokp) THEN
1191 CALL get_qs_env(qs_env=qs_env, matrix_vxc_kp=matrix_vxc_kp)
1192 cpassert(ASSOCIATED(matrix_vxc_kp))
1193 DO ispin = 1, nspins
1194 DO img = 1, nimages
1195 CALL dbcsr_add(ks_matrix(ispin, img)%matrix, matrix_vxc_kp(ispin, img)%matrix, &
1196 1.0_dp, 1.0_dp)
1197 END DO
1198 END DO
1199 ELSE
1200 CALL get_qs_env(qs_env=qs_env, matrix_vxc=matrix_vxc)
1201 cpassert(ASSOCIATED(matrix_vxc))
1202 cpassert(nimages == 1)
1203 DO ispin = 1, nspins
1204 CALL dbcsr_add(ks_matrix(ispin, 1)%matrix, matrix_vxc(ispin)%matrix, 1.0_dp, 1.0_dp)
1205 END DO
1206 END IF
1207 END IF
1208
1209 IF (gapw .OR. gapw_xc) THEN
1210 IF (calculate_forces) THEN
1211 IF (gapw_xc) THEN
1212 CALL get_qs_env(qs_env=qs_env, rho_xc=rho_struct)
1213 ELSE
1214 CALL get_qs_env(qs_env=qs_env, rho=rho_struct)
1215 END IF
1216 NULLIFY (rho1)
1217 IF (dft_control%use_gauxc .AND. (gapw .OR. gapw_xc) .AND. &
1218 .NOT. native_skala_evaluator) THEN
1219 gauxc_model_none = .false.
1220 gauxc_section => get_gauxc_section(xc_section)
1221 IF (ASSOCIATED(gauxc_section)) THEN
1222 CALL section_vals_val_get(gauxc_section, "MODEL", c_val=gauxc_model_name)
1223 gauxc_model_name = adjustl(gauxc_model_name)
1224 CALL uppercase(gauxc_model_name)
1225 gauxc_model_none = (trim(gauxc_model_name) == "" .OR. &
1226 trim(gauxc_model_name) == "NONE")
1227 END IF
1228 IF (gauxc_model_none .AND. &
1229 (gapw_xc .OR. gauxc_gapw_has_paw_pseudopotentials(qs_kind_set))) THEN
1230 CALL accint_weight_force(qs_env, rho_struct, rho1, 0, xc_section)
1231 END IF
1232 ELSE
1233 CALL accint_weight_force(qs_env, rho_struct, rho1, 0, xc_section)
1234 END IF
1235 !
1236 IF (dft_control%do_admm) THEN
1237 CALL get_qs_env(qs_env, admm_env=admm_env)
1238 xc_section => admm_env%xc_section_aux
1239 CALL get_admm_env(admm_env, rho_aux_fit=rho_struct)
1240 vscale = 1.0_dp
1241 IF (admm_env%do_admmp) THEN
1242 vscale = admm_env%gsi(1)**2
1243 ELSE IF (admm_env%do_admms) THEN
1244 vscale = admm_env%gsi(1)**(2.0_dp/3.0_dp)
1245 END IF
1246 CALL accint_weight_force(qs_env, rho_struct, rho1, 0, xc_section, force_scale=vscale)
1247 END IF
1248 END IF
1249 END IF
1250
1251 IF (use_virial .AND. calculate_forces) THEN
1252 virial%pv_ehartree = virial%pv_ehartree + (virial%pv_virial - pv_loc)
1253 END IF
1254 IF (dft_control%qs_control%do_kg) THEN
1255 cpassert(nimages == 1)
1256 ksmat => ks_matrix(:, 1)
1257
1258 IF (use_virial .AND. calculate_forces) THEN
1259 pv_loc = virial%pv_virial
1260 END IF
1261
1262 CALL kg_ekin_subset(qs_env, ksmat, ekin_mol, calculate_forces, do_kernel=.false.)
1263 ! subtract kg corr from the total energy
1264 energy%exc = energy%exc - ekin_mol
1265
1266 ! virial corrections
1267 IF (use_virial .AND. calculate_forces) THEN
1268
1269 ! Integral contribution
1270 virial%pv_ehartree = virial%pv_ehartree + (virial%pv_virial - pv_loc)
1271
1272 ! GGA contribution
1273 virial%pv_exc = virial%pv_exc + virial%pv_xc
1274 virial%pv_virial = virial%pv_virial + virial%pv_xc
1275 virial%pv_xc = 0.0_dp
1276 END IF
1277 END IF
1278
1279 ELSE
1280 IF (do_hfx) THEN
1281 IF (.false.) THEN
1282 cpwarn("KS matrix no longer correct. Check possible problems with property calculations!")
1283 END IF
1284 END IF
1285 END IF ! .NOT. just energy
1286 IF (dft_control%qs_control%ddapc_explicit_potential) THEN
1287 CALL auxbas_pw_pool%give_back_pw(v_spin_ddapc_rest_r)
1288 DEALLOCATE (v_spin_ddapc_rest_r)
1289 END IF
1290
1291 IF (calculate_forces .AND. dft_control%qs_control%cdft) THEN
1292 IF (.NOT. cdft_control%transfer_pot) THEN
1293 DO iatom = 1, SIZE(cdft_control%group)
1294 CALL auxbas_pw_pool%give_back_pw(cdft_control%group(iatom)%weight)
1295 DEALLOCATE (cdft_control%group(iatom)%weight)
1296 END DO
1297 IF (cdft_control%atomic_charges) THEN
1298 DO iatom = 1, cdft_control%natoms
1299 CALL auxbas_pw_pool%give_back_pw(cdft_control%charge(iatom))
1300 END DO
1301 DEALLOCATE (cdft_control%charge)
1302 END IF
1303 IF (cdft_control%type == outer_scf_becke_constraint .AND. &
1304 cdft_control%becke_control%cavity_confine) THEN
1305 IF (.NOT. ASSOCIATED(cdft_control%becke_control%cavity_mat)) THEN
1306 CALL auxbas_pw_pool%give_back_pw(cdft_control%becke_control%cavity)
1307 ELSE
1308 DEALLOCATE (cdft_control%becke_control%cavity_mat)
1309 END IF
1310 ELSE IF (cdft_control%type == outer_scf_hirshfeld_constraint) THEN
1311 IF (ASSOCIATED(cdft_control%hirshfeld_control%hirshfeld_env%fnorm)) THEN
1312 CALL auxbas_pw_pool%give_back_pw(cdft_control%hirshfeld_control%hirshfeld_env%fnorm)
1313 END IF
1314 END IF
1315 IF (ASSOCIATED(cdft_control%charges_fragment)) DEALLOCATE (cdft_control%charges_fragment)
1316 cdft_control%save_pot = .false.
1317 cdft_control%need_pot = .true.
1318 cdft_control%external_control = .false.
1319 END IF
1320 END IF
1321
1322 IF (dft_control%do_sccs) THEN
1323 CALL auxbas_pw_pool%give_back_pw(v_sccs_rspace)
1324 DEALLOCATE (v_sccs_rspace)
1325 END IF
1326
1327 IF (gapw) THEN
1328 IF (dft_control%apply_external_potential) THEN
1329 ! Integrals of the Hartree potential with g0_soft
1330 CALL qmmm_modify_hartree_pot(v_hartree=v_hartree_rspace, &
1331 v_qmmm=vee, scale=-1.0_dp)
1332 END IF
1333 CALL integrate_vhg0_rspace(qs_env, v_hartree_rspace, para_env, calculate_forces)
1334 ! Place Vh_1c_gg_integrals after integrate_vhg0_rspace for CNEO calculations
1335 ! because vhg0 integral is needed to build the complete nuclear equation
1336 CALL get_qs_env(qs_env, ecoul_1c=ecoul_1c, local_rho_set=local_rho_set)
1337 CALL vh_1c_gg_integrals(qs_env, energy%hartree_1c, ecoul_1c, local_rho_set, para_env, tddft=.false., &
1338 core_2nd=.false.)
1339 ! CNEO quantum nuclear core energy (kinetic + Z*erfc(r)/r potential from classical nuclei)
1340 energy%core_cneo = 0.0_dp
1341 IF (ASSOCIATED(local_rho_set%rhoz_cneo_set)) THEN
1342 DO iatom = 1, SIZE(local_rho_set%rhoz_cneo_set)
1343 energy%core_cneo = energy%core_cneo + local_rho_set%rhoz_cneo_set(iatom)%e_core
1344 END DO
1345 END IF
1346 END IF
1347
1348 IF (gapw .OR. gapw_xc) THEN
1349 ! Single atom contributions in the KS matrix ***
1350 CALL update_ks_atom(qs_env, ks_matrix, rho_ao, calculate_forces)
1351 IF (dft_control%do_admm) THEN
1352 !Single atom contribution to the AUX matrices
1353 !Note: also update ks_aux_fit matrix in case of rtp
1354 CALL admm_update_ks_atom(qs_env, calculate_forces)
1355 END IF
1356 END IF
1357
1358 !Calculation of Mulliken restraint, if requested
1359 CALL qs_ks_mulliken_restraint(energy, dft_control, just_energy, para_env, &
1360 ks_matrix, matrix_s, rho, mulliken_order_p)
1361
1362 ! Add DFT+U contribution, if requested
1363 IF (dft_control%dft_plus_u) THEN
1364 IF (just_energy) THEN
1365 CALL plus_u(qs_env=qs_env)
1366 ELSE
1367 CALL plus_u(qs_env=qs_env, matrix_h=ks_matrix)
1368 END IF
1369 ELSE
1370 energy%dft_plus_u = 0.0_dp
1371 END IF
1372
1373 ! At this point the ks matrix should be up to date, filter it if requested
1374 DO ispin = 1, nspins
1375 DO img = 1, nimages
1376 CALL dbcsr_filter(ks_matrix(ispin, img)%matrix, &
1377 dft_control%qs_control%eps_filter_matrix)
1378 END DO
1379 END DO
1380
1381 !** merge the auxiliary KS matrix and the primary one
1382 IF (dft_control%do_admm_mo) THEN
1383 IF (qs_env%run_rtp) THEN
1384 CALL rtp_admm_merge_ks_matrix(qs_env)
1385 ELSE
1386 CALL admm_mo_merge_ks_matrix(qs_env)
1387 END IF
1388 ELSE IF (dft_control%do_admm_dm) THEN
1389 CALL admm_dm_merge_ks_matrix(qs_env)
1390 END IF
1391
1392 ! External field (nonperiodic case)
1393 CALL qs_efield_local_operator(qs_env, just_energy, calculate_forces)
1394
1395 ! Right now we can compute the orbital derivative here, as it depends currently only on the available
1396 ! Kohn-Sham matrix. This might change in the future, in which case more pieces might need to be assembled
1397 ! from this routine, notice that this part of the calculation in not linear scaling
1398 ! right now this operation is only non-trivial because of occupation numbers and the restricted keyword
1399 IF (qs_env%requires_mo_derivs .AND. .NOT. just_energy .AND. .NOT. qs_env%run_rtp) THEN
1400 CALL get_qs_env(qs_env, mo_derivs=mo_derivs)
1401 cpassert(nimages == 1)
1402 ksmat => ks_matrix(:, 1)
1403 CALL calc_mo_derivatives(qs_env, ksmat, mo_derivs)
1404 END IF
1405
1406 ! ADMM overlap forces
1407 IF (calculate_forces .AND. dft_control%do_admm) THEN
1408 IF (dokp) THEN
1409 CALL calc_admm_ovlp_forces_kp(qs_env)
1410 ELSE
1411 CALL calc_admm_ovlp_forces(qs_env)
1412 END IF
1413 END IF
1414
1415 ! deal with low spin roks
1416 CALL low_spin_roks(energy, qs_env, dft_control, do_hfx, just_energy, &
1417 calculate_forces, auxbas_pw_pool)
1418
1419 ! deal with sic on explicit orbitals
1420 CALL sic_explicit_orbitals(energy, qs_env, dft_control, poisson_env, just_energy, &
1421 calculate_forces, auxbas_pw_pool)
1422
1423 ! Periodic external field
1424 CALL qs_efield_berry_phase(qs_env, just_energy, calculate_forces)
1425
1426 ! adds s2_restraint energy and orbital derivatives
1427 CALL qs_ks_s2_restraint(dft_control, qs_env, matrix_s, &
1428 energy, calculate_forces, just_energy)
1429
1430 IF (do_ppl) THEN
1431 ! update core energy for grid based local pseudopotential
1432 ecore_ppl = 0._dp
1433 DO ispin = 1, nspins
1434 ecore_ppl = ecore_ppl + pw_integral_ab(vppl_rspace, rho_r(ispin))
1435 END DO
1436 energy%core = energy%core + ecore_ppl
1437 END IF
1438
1439 IF (lrigpw) THEN
1440 ! update core energy for ppl_ri method
1441 CALL get_qs_env(qs_env, lri_env=lri_env, lri_density=lri_density)
1442 IF (lri_env%ppl_ri) THEN
1443 ecore_ppl = 0._dp
1444 DO ispin = 1, nspins
1445 lri_v_int => lri_density%lri_coefs(ispin)%lri_kinds
1446 CALL v_int_ppl_energy(qs_env, lri_v_int, ecore_ppl)
1447 END DO
1448 energy%core = energy%core + ecore_ppl
1449 END IF
1450 END IF
1451
1452 ! Sum all energy terms to obtain the total energy
1453 energy%total = energy%core_overlap + energy%core_self + energy%core_cneo + energy%core + &
1454 energy%hartree + energy%hartree_1c + energy%exc + energy%exc1 + energy%ex + &
1455 energy%dispersion + energy%gcp + energy%qmmm_el + energy%mulliken + &
1456 sum(energy%ddapc_restraint) + energy%s2_restraint + &
1457 energy%dft_plus_u + energy%kTS + &
1458 energy%efield + energy%efield_core + energy%ee + &
1459 energy%ee_core + energy%exc_aux_fit + energy%image_charge + &
1460 energy%sccs_pol + energy%cdft + energy%exc1_aux_fit
1461
1462 IF (dft_control%apply_embed_pot) energy%total = energy%total + energy%embed_corr
1463
1464 IF (native_skala_restore_exc) energy%total = native_skala_total_scf
1465
1466 IF (abnormal_value(energy%total)) THEN
1467 cpabort("KS energy is an abnormal value (NaN/Inf).")
1468 END IF
1469
1470 ! Print detailed energy
1471 IF (my_print) THEN
1472 CALL print_detailed_energy(qs_env, dft_control, input, energy, mulliken_order_p)
1473 END IF
1474
1475 CALL timestop(handle)
1476
1477 END SUBROUTINE qs_ks_build_kohn_sham_matrix
1478
1479! **************************************************************************************************
1480!> \brief ...
1481!> \param rho_tot_gspace ...
1482!> \param qs_env ...
1483!> \param rho ...
1484!> \param skip_nuclear_density ...
1485! **************************************************************************************************
1486 SUBROUTINE calc_rho_tot_gspace(rho_tot_gspace, qs_env, rho, skip_nuclear_density)
1487 TYPE(pw_c1d_gs_type), INTENT(INOUT) :: rho_tot_gspace
1488 TYPE(qs_environment_type), POINTER :: qs_env
1489 TYPE(qs_rho_type), POINTER :: rho
1490 LOGICAL, INTENT(IN), OPTIONAL :: skip_nuclear_density
1491
1492 INTEGER :: ispin
1493 LOGICAL :: my_skip
1494 TYPE(dft_control_type), POINTER :: dft_control
1495 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g
1496 TYPE(pw_c1d_gs_type), POINTER :: rho0_s_gs, rho_core, rhoz_cneo_s_gs
1497 TYPE(qs_charges_type), POINTER :: qs_charges
1498
1499 my_skip = .false.
1500 IF (PRESENT(skip_nuclear_density)) my_skip = skip_nuclear_density
1501
1502 CALL qs_rho_get(rho, rho_g=rho_g)
1503 CALL get_qs_env(qs_env=qs_env, dft_control=dft_control)
1504
1505 IF (.NOT. my_skip) THEN
1506 NULLIFY (rho_core)
1507 CALL get_qs_env(qs_env=qs_env, rho_core=rho_core)
1508 IF (dft_control%qs_control%gapw) THEN
1509 NULLIFY (rho0_s_gs, rhoz_cneo_s_gs)
1510 CALL get_qs_env(qs_env=qs_env, rho0_s_gs=rho0_s_gs, rhoz_cneo_s_gs=rhoz_cneo_s_gs)
1511 cpassert(ASSOCIATED(rho0_s_gs))
1512 CALL pw_copy(rho0_s_gs, rho_tot_gspace)
1513 IF (ASSOCIATED(rhoz_cneo_s_gs)) THEN
1514 CALL pw_axpy(rhoz_cneo_s_gs, rho_tot_gspace)
1515 END IF
1516 IF (dft_control%qs_control%gapw_control%nopaw_as_gpw) THEN
1517 CALL pw_axpy(rho_core, rho_tot_gspace)
1518 END IF
1519 ELSE
1520 CALL pw_copy(rho_core, rho_tot_gspace)
1521 END IF
1522 DO ispin = 1, dft_control%nspins
1523 CALL pw_axpy(rho_g(ispin), rho_tot_gspace)
1524 END DO
1525 CALL get_qs_env(qs_env=qs_env, qs_charges=qs_charges)
1526 qs_charges%total_rho_gspace = pw_integrate_function(rho_tot_gspace, isign=-1)
1527 ELSE
1528 DO ispin = 1, dft_control%nspins
1529 CALL pw_axpy(rho_g(ispin), rho_tot_gspace)
1530 END DO
1531 END IF
1532
1533 END SUBROUTINE calc_rho_tot_gspace
1534
1535! **************************************************************************************************
1536!> \brief compute MO derivatives
1537!> \param qs_env the qs_env to update
1538!> \param ks_matrix ...
1539!> \param mo_derivs ...
1540!> \par History
1541!> 01.2014 created, transferred from qs_ks_build_kohn_sham_matrix in
1542!> separate subroutine
1543!> \author Dorothea Golze
1544! **************************************************************************************************
1545 SUBROUTINE calc_mo_derivatives(qs_env, ks_matrix, mo_derivs)
1546 TYPE(qs_environment_type), POINTER :: qs_env
1547 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_matrix, mo_derivs
1548
1549 INTEGER :: ispin
1550 LOGICAL :: uniform_occupation
1551 REAL(kind=dp), DIMENSION(:), POINTER :: occupation_numbers
1552 TYPE(cp_fm_type), POINTER :: mo_coeff
1553 TYPE(dbcsr_type) :: mo_derivs2_tmp1, mo_derivs2_tmp2
1554 TYPE(dbcsr_type), POINTER :: mo_coeff_b
1555 TYPE(dft_control_type), POINTER :: dft_control
1556 TYPE(mo_set_type), DIMENSION(:), POINTER :: mo_array
1557
1558 NULLIFY (dft_control, mo_array, mo_coeff, mo_coeff_b, occupation_numbers)
1559
1560 CALL get_qs_env(qs_env, &
1561 dft_control=dft_control, &
1562 mos=mo_array)
1563
1564 DO ispin = 1, SIZE(mo_derivs)
1565
1566 CALL get_mo_set(mo_set=mo_array(ispin), mo_coeff=mo_coeff, &
1567 mo_coeff_b=mo_coeff_b, occupation_numbers=occupation_numbers)
1568 CALL dbcsr_multiply('n', 'n', 1.0_dp, ks_matrix(ispin)%matrix, mo_coeff_b, &
1569 0.0_dp, mo_derivs(ispin)%matrix)
1570
1571 IF (dft_control%restricted) THEN
1572 ! only the first mo_set are actual variables, but we still need both
1573 cpassert(ispin == 1)
1574 cpassert(SIZE(mo_array) == 2)
1575 ! use a temporary array with the same size as the first spin for the second spin
1576
1577 ! uniform_occupation is needed for this case, otherwise we can not
1578 ! reconstruct things in ot, since we irreversibly sum
1579 CALL get_mo_set(mo_set=mo_array(1), uniform_occupation=uniform_occupation)
1580 cpassert(uniform_occupation)
1581 CALL get_mo_set(mo_set=mo_array(2), uniform_occupation=uniform_occupation)
1582 cpassert(uniform_occupation)
1583
1584 ! The beta-spin might have fewer orbitals than alpa-spin...
1585 ! create temporary matrices with beta_nmo columns
1586 CALL get_mo_set(mo_set=mo_array(2), mo_coeff_b=mo_coeff_b)
1587 CALL dbcsr_create(mo_derivs2_tmp1, template=mo_coeff_b)
1588
1589 ! calculate beta derivatives
1590 CALL dbcsr_multiply('n', 'n', 1.0_dp, ks_matrix(2)%matrix, mo_coeff_b, 0.0_dp, mo_derivs2_tmp1)
1591
1592 ! create larger matrix with alpha_nmo columns
1593 CALL dbcsr_create(mo_derivs2_tmp2, template=mo_derivs(1)%matrix)
1594 CALL dbcsr_set(mo_derivs2_tmp2, 0.0_dp)
1595
1596 ! copy into larger matrix, fills the first beta_nmo columns
1597 CALL dbcsr_copy_columns_hack(mo_derivs2_tmp2, mo_derivs2_tmp1, &
1598 mo_array(2)%nmo, 1, 1, &
1599 para_env=mo_array(1)%mo_coeff%matrix_struct%para_env, &
1600 blacs_env=mo_array(1)%mo_coeff%matrix_struct%context)
1601
1602 ! add beta contribution to alpa mo_derivs
1603 CALL dbcsr_add(mo_derivs(1)%matrix, mo_derivs2_tmp2, 1.0_dp, 1.0_dp)
1604 CALL dbcsr_release(mo_derivs2_tmp1)
1605 CALL dbcsr_release(mo_derivs2_tmp2)
1606 END IF
1607 END DO
1608
1609 IF (dft_control%do_admm_mo) THEN
1610 CALL calc_admm_mo_derivatives(qs_env, mo_derivs)
1611 END IF
1612
1613 END SUBROUTINE calc_mo_derivatives
1614
1615! **************************************************************************************************
1616!> \brief updates the Kohn Sham matrix of the given qs_env (facility method)
1617!> \param qs_env the qs_env to update
1618!> \param calculate_forces if true calculate the quantities needed
1619!> to calculate the forces. Defaults to false.
1620!> \param just_energy if true updates the energies but not the
1621!> ks matrix. Defaults to false
1622!> \param print_active ...
1623!> \par History
1624!> 4.2002 created [fawzi]
1625!> 8.2014 kpoints [JGH]
1626!> 10.2014 refractored [Ole Schuett]
1627!> \author Fawzi Mohamed
1628! **************************************************************************************************
1629 SUBROUTINE qs_ks_update_qs_env(qs_env, calculate_forces, just_energy, &
1630 print_active)
1631 TYPE(qs_environment_type), POINTER :: qs_env
1632 LOGICAL, INTENT(IN), OPTIONAL :: calculate_forces, just_energy, &
1633 print_active
1634
1635 CHARACTER(LEN=*), PARAMETER :: routinen = 'qs_ks_update_qs_env'
1636
1637 INTEGER :: handle, unit_nr
1638 LOGICAL :: c_forces, do_rebuild, energy_only, &
1639 forces_up_to_date, potential_changed, &
1640 rho_changed, s_mstruct_changed
1641 TYPE(qs_ks_env_type), POINTER :: ks_env
1642
1643 NULLIFY (ks_env)
1644 unit_nr = cp_logger_get_default_io_unit()
1645
1646 c_forces = .false.
1647 energy_only = .false.
1648 IF (PRESENT(just_energy)) energy_only = just_energy
1649 IF (PRESENT(calculate_forces)) c_forces = calculate_forces
1650
1651 IF (c_forces) THEN
1652 CALL timeset(routinen//'_forces', handle)
1653 ELSE
1654 CALL timeset(routinen, handle)
1655 END IF
1656
1657 cpassert(ASSOCIATED(qs_env))
1658
1659 CALL get_qs_env(qs_env, &
1660 ks_env=ks_env, &
1661 rho_changed=rho_changed, &
1662 s_mstruct_changed=s_mstruct_changed, &
1663 potential_changed=potential_changed, &
1664 forces_up_to_date=forces_up_to_date)
1665
1666 do_rebuild = .false.
1667 do_rebuild = do_rebuild .OR. rho_changed
1668 do_rebuild = do_rebuild .OR. s_mstruct_changed
1669 do_rebuild = do_rebuild .OR. potential_changed
1670 do_rebuild = do_rebuild .OR. (c_forces .AND. .NOT. forces_up_to_date)
1671
1672 IF (do_rebuild) THEN
1673 CALL evaluate_core_matrix_traces(qs_env)
1674
1675 ! the ks matrix will be rebuilt so this is fine now
1676 CALL set_ks_env(ks_env, potential_changed=.false.)
1677
1678 CALL rebuild_ks_matrix(qs_env, &
1679 calculate_forces=c_forces, &
1680 just_energy=energy_only, &
1681 print_active=print_active)
1682
1683 IF (.NOT. energy_only) THEN
1684 CALL set_ks_env(ks_env, &
1685 rho_changed=.false., &
1686 s_mstruct_changed=.false., &
1687 forces_up_to_date=forces_up_to_date .OR. c_forces)
1688 END IF
1689 END IF
1690
1691 CALL timestop(handle)
1692
1693 END SUBROUTINE qs_ks_update_qs_env
1694
1695! **************************************************************************************************
1696!> \brief Calculates the traces of the core matrices and the density matrix.
1697!> \param qs_env ...
1698!> \param rho_ao_ext ...
1699!> \author Ole Schuett
1700! **************************************************************************************************
1701 SUBROUTINE evaluate_core_matrix_traces(qs_env, rho_ao_ext)
1702 TYPE(qs_environment_type), POINTER :: qs_env
1703 TYPE(dbcsr_p_type), DIMENSION(:, :), OPTIONAL, &
1704 POINTER :: rho_ao_ext
1705
1706 CHARACTER(LEN=*), PARAMETER :: routinen = 'evaluate_core_matrix_traces'
1707
1708 INTEGER :: handle
1709 REAL(kind=dp) :: energy_core_im
1710 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrixkp_h, matrixkp_t, rho_ao_kp
1711 TYPE(dft_control_type), POINTER :: dft_control
1712 TYPE(qs_energy_type), POINTER :: energy
1713 TYPE(qs_rho_type), POINTER :: rho
1714
1715 CALL timeset(routinen, handle)
1716 NULLIFY (energy, rho, dft_control, rho_ao_kp, matrixkp_t, matrixkp_h)
1717
1718 CALL get_qs_env(qs_env, &
1719 rho=rho, &
1720 energy=energy, &
1721 dft_control=dft_control, &
1722 kinetic_kp=matrixkp_t, &
1723 matrix_h_kp=matrixkp_h)
1724
1725 IF (PRESENT(rho_ao_ext)) THEN
1726 rho_ao_kp => rho_ao_ext
1727 ELSE
1728 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
1729 END IF
1730
1731 CALL calculate_ptrace(matrixkp_h, rho_ao_kp, energy%core, dft_control%nspins)
1732
1733 ! Add the imaginary part in the RTP case
1734 IF (qs_env%run_rtp) THEN
1735 IF (dft_control%rtp_control%velocity_gauge) THEN
1736 CALL get_qs_env(qs_env, matrix_h_im_kp=matrixkp_h)
1737 CALL qs_rho_get(rho, rho_ao_im_kp=rho_ao_kp)
1738 CALL calculate_ptrace(matrixkp_h, rho_ao_kp, energy_core_im, dft_control%nspins)
1739 energy%core = energy%core - energy_core_im
1740 END IF
1741 END IF
1742
1743 ! kinetic energy
1744 IF (ASSOCIATED(matrixkp_t)) THEN
1745 CALL calculate_ptrace(matrixkp_t, rho_ao_kp, energy%kinetic, dft_control%nspins)
1746 END IF
1747
1748 CALL timestop(handle)
1749 END SUBROUTINE evaluate_core_matrix_traces
1750
1751! **************************************************************************************************
1752!> \brief Constructs a new Khon-Sham matrix
1753!> \param qs_env ...
1754!> \param calculate_forces ...
1755!> \param just_energy ...
1756!> \param print_active ...
1757!> \author Ole Schuett
1758! **************************************************************************************************
1759 SUBROUTINE rebuild_ks_matrix(qs_env, calculate_forces, just_energy, print_active)
1760 TYPE(qs_environment_type), POINTER :: qs_env
1761 LOGICAL, INTENT(IN) :: calculate_forces, just_energy
1762 LOGICAL, INTENT(IN), OPTIONAL :: print_active
1763
1764 CHARACTER(LEN=*), PARAMETER :: routinen = 'rebuild_ks_matrix'
1765
1766 INTEGER :: handle
1767 TYPE(dft_control_type), POINTER :: dft_control
1768
1769 CALL timeset(routinen, handle)
1770 NULLIFY (dft_control)
1771
1772 CALL get_qs_env(qs_env, dft_control=dft_control)
1773
1774 IF (dft_control%qs_control%semi_empirical) THEN
1775 CALL build_se_fock_matrix(qs_env, &
1776 calculate_forces=calculate_forces, &
1777 just_energy=just_energy)
1778
1779 ELSE IF (dft_control%qs_control%dftb) THEN
1780 CALL build_dftb_ks_matrix(qs_env, &
1781 calculate_forces=calculate_forces, &
1782 just_energy=just_energy)
1783
1784 ELSE IF (dft_control%qs_control%xtb) THEN
1785 IF (dft_control%qs_control%xtb_control%do_tblite) THEN
1786 CALL build_tblite_ks_matrix(qs_env, &
1787 calculate_forces=calculate_forces, &
1788 just_energy=just_energy)
1789 ELSE
1790 CALL build_xtb_ks_matrix(qs_env, &
1791 calculate_forces=calculate_forces, &
1792 just_energy=just_energy)
1793 END IF
1794 ELSE
1795 CALL qs_ks_build_kohn_sham_matrix(qs_env, &
1796 calculate_forces=calculate_forces, &
1797 just_energy=just_energy, &
1798 print_active=print_active)
1799 END IF
1800
1801 CALL timestop(handle)
1802
1803 END SUBROUTINE rebuild_ks_matrix
1804
1805! **************************************************************************************************
1806!> \brief Allocate ks_matrix if necessary, take current overlap matrix as template
1807!> \param qs_env ...
1808!> \param is_complex ...
1809!> \par History
1810!> refactoring 04.03.2011 [MI]
1811!> \author
1812! **************************************************************************************************
1813
1814 SUBROUTINE qs_ks_allocate_basics(qs_env, is_complex)
1815 TYPE(qs_environment_type), POINTER :: qs_env
1816 LOGICAL, INTENT(in) :: is_complex
1817
1818 CHARACTER(LEN=default_string_length) :: headline
1819 INTEGER :: ic, ispin, nimages, nspins
1820 LOGICAL :: do_kpoints
1821 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s_kp, matrixkp_im_ks, matrixkp_ks
1822 TYPE(dbcsr_type), POINTER :: refmatrix
1823 TYPE(dft_control_type), POINTER :: dft_control
1824 TYPE(kpoint_type), POINTER :: kpoints
1825 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
1826 POINTER :: sab_orb
1827 TYPE(qs_ks_env_type), POINTER :: ks_env
1828
1829 NULLIFY (dft_control, ks_env, matrix_s_kp, sab_orb, matrixkp_ks, refmatrix, matrixkp_im_ks, kpoints)
1830
1831 CALL get_qs_env(qs_env, &
1832 dft_control=dft_control, &
1833 matrix_s_kp=matrix_s_kp, &
1834 ks_env=ks_env, &
1835 kpoints=kpoints, &
1836 do_kpoints=do_kpoints, &
1837 matrix_ks_kp=matrixkp_ks, &
1838 matrix_ks_im_kp=matrixkp_im_ks)
1839
1840 IF (do_kpoints) THEN
1841 CALL get_kpoint_info(kpoints, sab_nl=sab_orb)
1842 ELSE
1843 CALL get_qs_env(qs_env, sab_orb=sab_orb)
1844 END IF
1845
1846 nspins = dft_control%nspins
1847 nimages = dft_control%nimages
1848
1849 IF (.NOT. ASSOCIATED(matrixkp_ks)) THEN
1850 CALL dbcsr_allocate_matrix_set(matrixkp_ks, nspins, nimages)
1851 refmatrix => matrix_s_kp(1, 1)%matrix
1852 DO ispin = 1, nspins
1853 DO ic = 1, nimages
1854 IF (nspins > 1) THEN
1855 IF (ispin == 1) THEN
1856 headline = "KOHN-SHAM MATRIX FOR ALPHA SPIN"
1857 ELSE
1858 headline = "KOHN-SHAM MATRIX FOR BETA SPIN"
1859 END IF
1860 ELSE
1861 headline = "KOHN-SHAM MATRIX"
1862 END IF
1863 ALLOCATE (matrixkp_ks(ispin, ic)%matrix)
1864 CALL dbcsr_create(matrix=matrixkp_ks(ispin, ic)%matrix, template=refmatrix, &
1865 name=trim(headline), matrix_type=dbcsr_type_symmetric)
1866 CALL cp_dbcsr_alloc_block_from_nbl(matrixkp_ks(ispin, ic)%matrix, sab_orb)
1867 CALL dbcsr_set(matrixkp_ks(ispin, ic)%matrix, 0.0_dp)
1868 END DO
1869 END DO
1870 CALL set_ks_env(ks_env, matrix_ks_kp=matrixkp_ks)
1871 END IF
1872
1873 IF (is_complex) THEN
1874 IF (.NOT. ASSOCIATED(matrixkp_im_ks)) THEN
1875 cpassert(nspins == SIZE(matrixkp_ks, 1))
1876 cpassert(nimages == SIZE(matrixkp_ks, 2))
1877 CALL dbcsr_allocate_matrix_set(matrixkp_im_ks, nspins, nimages)
1878 DO ispin = 1, nspins
1879 DO ic = 1, nimages
1880 IF (nspins > 1) THEN
1881 IF (ispin == 1) THEN
1882 headline = "IMAGINARY KOHN-SHAM MATRIX FOR ALPHA SPIN"
1883 ELSE
1884 headline = "IMAGINARY KOHN-SHAM MATRIX FOR BETA SPIN"
1885 END IF
1886 ELSE
1887 headline = "IMAGINARY KOHN-SHAM MATRIX"
1888 END IF
1889 ALLOCATE (matrixkp_im_ks(ispin, ic)%matrix)
1890 refmatrix => matrixkp_ks(ispin, ic)%matrix ! base on real part, but anti-symmetric
1891 CALL dbcsr_create(matrix=matrixkp_im_ks(ispin, ic)%matrix, template=refmatrix, &
1892 name=trim(headline), matrix_type=dbcsr_type_antisymmetric)
1893 CALL cp_dbcsr_alloc_block_from_nbl(matrixkp_im_ks(ispin, ic)%matrix, sab_orb)
1894 CALL dbcsr_set(matrixkp_im_ks(ispin, ic)%matrix, 0.0_dp)
1895 END DO
1896 END DO
1897 CALL set_ks_env(ks_env, matrix_ks_im_kp=matrixkp_im_ks)
1898 END IF
1899 END IF
1900
1901 END SUBROUTINE qs_ks_allocate_basics
1902
1903END MODULE qs_ks_methods
cp_dbcsr_api::dbcsr_create
Definition cp_dbcsr_api.F:194
cp_dbcsr_operations::dbcsr_allocate_matrix_set
Definition cp_dbcsr_operations.F:77
pw_methods::pw_axpy
Definition pw_methods.F:165
pw_methods::pw_copy
Definition pw_methods.F:146
pw_methods::pw_integral_ab
Definition pw_methods.F:222
pw_methods::pw_integrate_function
Definition pw_methods.F:116
pw_methods::pw_scale
Definition pw_methods.F:94
pw_methods::pw_transfer
Definition pw_methods.F:304
pw_methods::pw_zero
Definition pw_methods.F:83
pw_poisson_methods::pw_poisson_solve
Definition pw_poisson_methods.F:78
qs_core_energies::calculate_ptrace
Definition qs_core_energies.F:61
accint_weights_forces
Definition accint_weights_forces.F:12
accint_weights_forces::accint_weight_force
subroutine, public accint_weight_force(qs_env, rho, rho1, order, xc_section, triplet, force_scale)
...
Definition accint_weights_forces.F:87
admm_dm_methods
Contains ADMM methods which only require the density matrix.
Definition admm_dm_methods.F:14
admm_dm_methods::admm_dm_merge_ks_matrix
subroutine, public admm_dm_merge_ks_matrix(qs_env)
Entry methods: Merges auxiliary Kohn-Sham matrix into primary one.
Definition admm_dm_methods.F:94
admm_dm_methods::admm_dm_calc_rho_aux
subroutine, public admm_dm_calc_rho_aux(qs_env)
Entry methods: Calculates auxiliary density matrix from primary one.
Definition admm_dm_methods.F:57
admm_methods
Contains ADMM methods which require molecular orbitals.
Definition admm_methods.F:15
admm_methods::admm_mo_calc_rho_aux_kp
subroutine, public admm_mo_calc_rho_aux_kp(qs_env)
...
Definition admm_methods.F:286
admm_methods::admm_mo_merge_ks_matrix
subroutine, public admm_mo_merge_ks_matrix(qs_env)
...
Definition admm_methods.F:779
admm_methods::admm_update_ks_atom
subroutine, public admm_update_ks_atom(qs_env, calculate_forces)
Adds the GAPW exchange contribution to the aux_fit ks matrices.
Definition admm_methods.F:716
admm_methods::calc_admm_ovlp_forces_kp
subroutine, public calc_admm_ovlp_forces_kp(qs_env)
Calculate the forces due to the AUX/ORB basis overlap in ADMM, in the KP case.
Definition admm_methods.F:2798
admm_methods::admm_mo_calc_rho_aux
subroutine, public admm_mo_calc_rho_aux(qs_env)
...
Definition admm_methods.F:149
admm_methods::calc_admm_ovlp_forces
subroutine, public calc_admm_ovlp_forces(qs_env)
Calculate the forces due to the AUX/ORB basis overlap in ADMM.
Definition admm_methods.F:2757
admm_methods::calc_admm_mo_derivatives
subroutine, public calc_admm_mo_derivatives(qs_env, mo_derivs)
Calculate the derivative of the AUX_FIT mo, based on the ORB mo_derivs.
Definition admm_methods.F:2712
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:599
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
atomic_kind_types::get_atomic_kind_set
subroutine, public get_atomic_kind_set(atomic_kind_set, atom_of_kind, kind_of, natom_of_kind, maxatom, natom, nshell, fist_potential_present, shell_present, shell_adiabatic, shell_check_distance, damping_present)
Get attributes of an atomic kind set.
Definition atomic_kind_types.F:223
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
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_copy
subroutine, public dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
...
Definition cp_dbcsr_api.F:371
cp_dbcsr_api::dbcsr_multiply
subroutine, public dbcsr_multiply(transa, transb, alpha, matrix_a, matrix_b, beta, matrix_c, first_row, last_row, first_column, last_column, first_k, last_k, retain_sparsity, filter_eps, flop)
...
Definition cp_dbcsr_api.F:1096
cp_dbcsr_api::dbcsr_get_info
subroutine, public dbcsr_get_info(matrix, nblkrows_total, nblkcols_total, nfullrows_total, nfullcols_total, nblkrows_local, nblkcols_local, nfullrows_local, nfullcols_local, my_prow, my_pcol, local_rows, local_cols, proc_row_dist, proc_col_dist, row_blk_size, col_blk_size, row_blk_offset, col_blk_offset, distribution, name, matrix_type, group)
...
Definition cp_dbcsr_api.F:808
cp_dbcsr_api::dbcsr_filter
subroutine, public dbcsr_filter(matrix, eps)
...
Definition cp_dbcsr_api.F:658
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1204
cp_dbcsr_api::dbcsr_release
subroutine, public dbcsr_release(matrix)
...
Definition cp_dbcsr_api.F:1142
cp_dbcsr_api::dbcsr_add
subroutine, public dbcsr_add(matrix_a, matrix_b, alpha_scalar, beta_scalar)
...
Definition cp_dbcsr_api.F:254
cp_dbcsr_cp2k_link
Routines that link DBCSR and CP2K concepts together.
Definition cp_dbcsr_cp2k_link.F:14
cp_dbcsr_cp2k_link::cp_dbcsr_alloc_block_from_nbl
subroutine, public cp_dbcsr_alloc_block_from_nbl(matrix, sab_orb, desymmetrize)
allocate the blocks of a dbcsr based on the neighbor list
Definition cp_dbcsr_cp2k_link.F:445
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_dbcsr_operations::dbcsr_copy_columns_hack
subroutine, public dbcsr_copy_columns_hack(matrix_b, matrix_a, ncol, source_start, target_start, para_env, blacs_env)
hack for dbcsr_copy_columns
Definition cp_dbcsr_operations.F:371
cp_ddapc
Density Derived atomic point charges from a QM calculation (see Bloechl, J. Chem. Phys....
Definition cp_ddapc.F:15
cp_ddapc::qs_ks_ddapc
subroutine, public qs_ks_ddapc(qs_env, auxbas_pw_pool, rho_tot_gspace, v_hartree_gspace, v_spin_ddapc_rest_r, energy, calculate_forces, ks_matrix, just_energy)
Set of methods using DDAPC charges.
Definition cp_ddapc.F:81
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
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_io_unit
integer function, public cp_logger_get_default_io_unit(logger)
returns the unit nr for the ionode (-1 on all other processors) skips as well checks if the procs cal...
Definition cp_log_handling.F:523
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_p_file
integer, parameter, public cp_p_file
Definition cp_output_handling.F:103
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
dft_plus_u
Add the DFT+U contribution to the Hamiltonian matrix.
Definition dft_plus_u.F:18
dft_plus_u::plus_u
subroutine, public plus_u(qs_env, matrix_h, matrix_w)
Add the DFT+U contribution to the Hamiltonian matrix. Wrapper routine for all "+U" methods.
Definition dft_plus_u.F:107
gapw_gspace_reconstruction
GAPW reciprocal-space reconstruction and its discrete adjoint.
Definition gapw_gspace_reconstruction.F:12
gapw_gspace_reconstruction::integrate_gapw_composite_vxc_gspace
subroutine, public integrate_gapw_composite_vxc_gspace(qs_env, auxbas_pw_pool, vxc_rho, vxc_tau, atom_force, strain_virial, one_center_contraction, one_center_rho_contraction, one_center_tau_contraction)
Apply the discrete adjoint of the common-grid GAPW hard-minus-soft reconstruction.
Definition gapw_gspace_reconstruction.F:382
gce_methods
Definition gce_methods.F:12
gce_methods::planar_averaged_v_hartree_3d
subroutine, public planar_averaged_v_hartree_3d(v_rspace, dft_control, do_gce, ref_esp, para_env)
calculate the planar averaged real space potential (e.g. Hartree potential) along the surface normal ...
Definition gce_methods.F:82
gce_methods::planar_counter_charge
subroutine, public planar_counter_charge(rho_tot_gspace, pcc_env, auxbas_pw_pool)
add the planar counter charge density to the total charge density
Definition gce_methods.F:190
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:210
hartree_local_types
Definition hartree_local_types.F:8
hfx_ace_methods
Adaptively Compressed Exchange (ACE) operator for HFX. Reference: Lin, J. Chem. Theory Comput....
Definition hfx_ace_methods.F:43
hfx_ace_methods::hfx_ace_ks_matrix
subroutine, public hfx_ace_ks_matrix(qs_env, ks_matrix, rho, energy, calculate_forces, just_energy, v_rspace_new, v_tau_rspace, ace_rebuild_frequency, ext_xc_section)
Main ACE entry point, replacing hfx_ks_matrix in qs_ks_methods.
Definition hfx_ace_methods.F:151
hfx_admm_utils
Utilities for hfx and admm methods.
Definition hfx_admm_utils.F:17
hfx_admm_utils::hfx_admm_init
subroutine, public hfx_admm_init(qs_env, calculate_forces, ext_xc_section)
...
Definition hfx_admm_utils.F:165
hfx_admm_utils::hfx_ks_matrix
subroutine, public hfx_ks_matrix(qs_env, matrix_ks, rho, energy, calculate_forces, just_energy, v_rspace_new, v_tau_rspace, ext_xc_section)
Add the hfx contributions to the Hamiltonian.
Definition hfx_admm_utils.F:1147
hfx_admm_utils::hfx_ks_matrix_kp
subroutine, public hfx_ks_matrix_kp(qs_env, matrix_ks, energy, calculate_forces)
Add the HFX K-point contribution to the real-space Hamiltonians.
Definition hfx_admm_utils.F:969
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:18
input_constants::smeagol_runtype_emtransport
integer, parameter, public smeagol_runtype_emtransport
Definition input_constants.F:1450
input_constants::do_ppl_grid
integer, parameter, public do_ppl_grid
Definition input_constants.F:287
input_constants::outer_scf_becke_constraint
integer, parameter, public outer_scf_becke_constraint
Definition input_constants.F:756
input_constants::outer_scf_hirshfeld_constraint
integer, parameter, public outer_scf_hirshfeld_constraint
Definition input_constants.F:756
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:735
input_section_types::section_vals_get
subroutine, public section_vals_get(section_vals, ref_count, n_repetition, n_subs_vals_rep, section, explicit)
returns various attributes about the section_vals
Definition input_section_types.F:708
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:1052
kg_correction
Routines for a Kim-Gordon-like partitioning into molecular subunits.
Definition kg_correction.F:14
kg_correction::kg_ekin_subset
subroutine, public kg_ekin_subset(qs_env, ks_matrix, ekin_mol, calc_force, do_kernel, pmat_ext)
Calculates the subsystem Hohenberg-Kohn kinetic energy and the forces.
Definition kg_correction.F:91
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
kpoint_types
Types and basic routines needed for a kpoint calculation.
Definition kpoint_types.F:15
kpoint_types::get_kpoint_info
subroutine, public get_kpoint_info(kpoint, kp_scheme, nkp_grid, kp_shift, symmetry, verbose, full_grid, use_real_wfn, eps_geo, parallel_group_size, kp_range, nkp, xkp, wkp, para_env, blacs_env_all, para_env_kp, para_env_inter_kp, blacs_env, kp_env, kp_aux_env, mpools, iogrp, nkp_groups, kp_dist, cell_to_index, index_to_cell, sab_nl, sab_nl_nosym, inversion_symmetry_only, symmetry_backend, symmetry_reduction_method, gamma_centered, lattice_fft)
Retrieve information from a kpoint environment.
Definition kpoint_types.F:534
lri_environment_methods
Calculates integral matrices for LRIGPW method lri : local resolution of the identity.
Definition lri_environment_methods.F:18
lri_environment_methods::v_int_ppl_energy
subroutine, public v_int_ppl_energy(qs_env, lri_v_int, ecore_ppl_ri)
...
Definition lri_environment_methods.F:1221
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
mathlib
Collection of simple mathematical functions and subroutines.
Definition mathlib.F:15
mathlib::abnormal_value
logical function, public abnormal_value(a)
determines if a value is not normal (e.g. for Inf and Nan) based on IO to work also under optimizatio...
Definition mathlib.F:159
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:25
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
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_poisson_types::pw_poisson_implicit
integer, parameter, public pw_poisson_implicit
Definition pw_poisson_types.F:67
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
qmmm_image_charge
Routines for image charge calculation within QM/MM.
Definition qmmm_image_charge.F:14
qmmm_image_charge::calculate_image_pot
subroutine, public calculate_image_pot(v_hartree_rspace, rho_hartree_gspace, energy, qmmm_env, qs_env)
determines coefficients by solving image_matrix*coeff=-pot_const by Gaussian elimination or in an ite...
Definition qmmm_image_charge.F:97
qmmm_image_charge::integrate_potential_devga_rspace
subroutine, public integrate_potential_devga_rspace(potential, coeff, forces, qmmm_env, qs_env)
calculates the image forces on the MM atoms
Definition qmmm_image_charge.F:453
qmmm_image_charge::add_image_pot_to_hartree_pot
subroutine, public add_image_pot_to_hartree_pot(v_hartree, v_metal, qs_env)
Add potential of metal (image charge pot) to Hartree Potential.
Definition qmmm_image_charge.F:920
qs_cdft_types
Defines CDFT control structures.
Definition qs_cdft_types.F:14
qs_cdft_utils
Utility subroutines for CDFT calculations.
Definition qs_cdft_utils.F:14
qs_cdft_utils::cdft_constraint_print
subroutine, public cdft_constraint_print(qs_env, electronic_charge)
Prints information about CDFT constraints.
Definition qs_cdft_utils.F:1117
qs_charges_types
container for information about total charges on the grids
Definition qs_charges_types.F:14
qs_core_energies
Calculation of the energies concerning the core charge distribution.
Definition qs_core_energies.F:14
qs_dftb_matrices
Calculation of Overlap and Hamiltonian matrices in DFTB.
Definition qs_dftb_matrices.F:12
qs_dftb_matrices::build_dftb_ks_matrix
subroutine, public build_dftb_ks_matrix(qs_env, calculate_forces, just_energy)
...
Definition qs_dftb_matrices.F:496
qs_efield_berry
Calculates the energy contribution and the mo_derivative of a static periodic electric field.
Definition qs_efield_berry.F:15
qs_efield_berry::qs_efield_berry_phase
subroutine, public qs_efield_berry_phase(qs_env, just_energy, calculate_forces)
...
Definition qs_efield_berry.F:107
qs_efield_local
Calculates the energy contribution and the mo_derivative of a static electric field (nonperiodic)
Definition qs_efield_local.F:15
qs_efield_local::qs_efield_local_operator
subroutine, public qs_efield_local_operator(qs_env, just_energy, calculate_forces)
...
Definition qs_efield_local.F:79
qs_energy_types
Definition qs_energy_types.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, mimic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_vhxc, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:539
qs_force_types
Definition qs_force_types.F:13
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, pw_env_sub)
...
Definition qs_gapw_densities.F:57
qs_harris_types
Types needed for a for a Harris model calculation.
Definition qs_harris_types.F:14
qs_harris_utils
Harris method environment setup and handling.
Definition qs_harris_utils.F:14
qs_harris_utils::harris_set_potentials
subroutine, public harris_set_potentials(harris_env, vh_rspace, vxc_rspace)
...
Definition qs_harris_utils.F:417
qs_integrate_potential
Integrate single or product functions over a potential on a RS grid.
Definition qs_integrate_potential.F:22
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_ks_apply_restraints
Set of routines to apply restraints to the KS hamiltonian.
Definition qs_ks_apply_restraints.F:11
qs_ks_apply_restraints::qs_ks_s2_restraint
subroutine, public qs_ks_s2_restraint(dft_control, qs_env, matrix_s, energy, calculate_forces, just_energy)
...
Definition qs_ks_apply_restraints.F:187
qs_ks_apply_restraints::qs_ks_mulliken_restraint
subroutine, public qs_ks_mulliken_restraint(energy, dft_control, just_energy, para_env, ks_matrix, matrix_s, rho, mulliken_order_p)
...
Definition qs_ks_apply_restraints.F:141
qs_ks_apply_restraints::qs_ks_cdft_constraint
subroutine, public qs_ks_cdft_constraint(qs_env, auxbas_pw_pool, calculate_forces, cdft_control)
Apply a CDFT constraint.
Definition qs_ks_apply_restraints.F:59
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::rebuild_ks_matrix
subroutine, public rebuild_ks_matrix(qs_env, calculate_forces, just_energy, print_active)
Constructs a new Khon-Sham matrix.
Definition qs_ks_methods.F:1760
qs_ks_methods::evaluate_core_matrix_traces
subroutine, public evaluate_core_matrix_traces(qs_env, rho_ao_ext)
Calculates the traces of the core matrices and the density matrix.
Definition qs_ks_methods.F:1702
qs_ks_methods::qs_ks_update_qs_env
subroutine, public qs_ks_update_qs_env(qs_env, calculate_forces, just_energy, print_active)
updates the Kohn Sham matrix of the given qs_env (facility method)
Definition qs_ks_methods.F:1631
qs_ks_methods::qs_ks_allocate_basics
subroutine, public qs_ks_allocate_basics(qs_env, is_complex)
Allocate ks_matrix if necessary, take current overlap matrix as template.
Definition qs_ks_methods.F:1815
qs_ks_methods::calc_rho_tot_gspace
subroutine, public calc_rho_tot_gspace(rho_tot_gspace, qs_env, rho, skip_nuclear_density)
...
Definition qs_ks_methods.F:1487
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, ext_xc_section)
routine where the real calculations are made: the KS matrix is calculated
Definition qs_ks_methods.F:204
qs_ks_qmmm_methods
Definition qs_ks_qmmm_methods.F:11
qs_ks_qmmm_methods::qmmm_calculate_energy
subroutine, public qmmm_calculate_energy(qs_env, rho, v_qmmm, qmmm_energy)
Computes the contribution to the total energy of the QM/MM electrostatic coupling.
Definition qs_ks_qmmm_methods.F:145
qs_ks_qmmm_methods::qmmm_modify_hartree_pot
subroutine, public qmmm_modify_hartree_pot(v_hartree, v_qmmm, scale)
Modify the hartree potential in order to include the QM/MM correction.
Definition qs_ks_qmmm_methods.F:205
qs_ks_types
Definition qs_ks_types.F:15
qs_ks_types::set_ks_env
subroutine, public set_ks_env(ks_env, v_hartree_rspace, s_mstruct_changed, rho_changed, exc_accint, potential_changed, forces_up_to_date, complex_ks, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, kinetic, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_vhxc, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_ks_im_kp, vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, vee, neighbor_list_id, kpoints, sab_orb, sab_all, sac_ae, sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, task_list, task_list_soft, subsys, dft_control, dbcsr_dist, distribution_2d, pw_env, para_env, blacs_env)
...
Definition qs_ks_types.F:591
qs_ks_utils
routines that build the Kohn-Sham matrix (i.e calculate the coulomb and xc parts
Definition qs_ks_utils.F:22
qs_ks_utils::print_densities
subroutine, public print_densities(qs_env, rho)
...
Definition qs_ks_utils.F:891
qs_ks_utils::get_embed_potential_energy
subroutine, public get_embed_potential_energy(qs_env, rho, v_rspace_embed, dft_control, embed_corr, just_energy)
...
Definition qs_ks_utils.F:1946
qs_ks_utils::compute_matrix_vxc_kp
subroutine, public compute_matrix_vxc_kp(qs_env, v_rspace, matrix_vxc_kp, gapw_full_basis)
Build the XC potential matrix for k-point/image-resolved KS matrices.
Definition qs_ks_utils.F:1272
qs_ks_utils::low_spin_roks
subroutine, public low_spin_roks(energy, qs_env, dft_control, do_hfx, just_energy, calculate_forces, auxbas_pw_pool)
do ROKS calculations yielding low spin states
Definition qs_ks_utils.F:152
qs_ks_utils::compute_matrix_vxc
subroutine, public compute_matrix_vxc(qs_env, v_rspace, matrix_vxc, gapw_full_basis)
compute matrix_vxc, defined via the potential created by qs_vxc_create ignores things like tau functi...
Definition qs_ks_utils.F:1215
qs_ks_utils::sum_up_and_integrate
subroutine, public sum_up_and_integrate(qs_env, ks_matrix, rho, my_rho, vppl_rspace, v_rspace_new, v_rspace_new_aux_fit, v_tau_rspace, v_tau_rspace_aux_fit, v_sic_rspace, v_spin_ddapc_rest_r, v_sccs_rspace, v_rspace_embed, cdft_control, calculate_forces)
Sum up all potentials defined on the grid and integrate.
Definition qs_ks_utils.F:1355
qs_ks_utils::print_detailed_energy
subroutine, public print_detailed_energy(qs_env, dft_control, input, energy, mulliken_order_p)
Print detailed energies.
Definition qs_ks_utils.F:1039
qs_ks_utils::calculate_zmp_potential
subroutine, public calculate_zmp_potential(qs_env, v_rspace_new, rho, exc)
Calculate the ZMP potential and energy as in Zhao, Morrison Parr PRA 50i, 2138 (1994) V_c^\lambda def...
Definition qs_ks_utils.F:1833
qs_ks_utils::calc_v_sic_rspace
subroutine, public calc_v_sic_rspace(v_sic_rspace, energy, qs_env, dft_control, rho, poisson_env, just_energy, calculate_forces, auxbas_pw_pool)
do sic calculations on the spin density
Definition qs_ks_utils.F:771
qs_ks_utils::sic_explicit_orbitals
subroutine, public sic_explicit_orbitals(energy, qs_env, dft_control, poisson_env, just_energy, calculate_forces, auxbas_pw_pool)
do sic calculations on explicit orbitals
Definition qs_ks_utils.F:475
qs_local_rho_types
Definition qs_local_rho_types.F:8
qs_mo_types
Definition and initialisation of the mo data type.
Definition qs_mo_types.F:22
qs_mo_types::get_mo_set
subroutine, public get_mo_set(mo_set, maxocc, homo, lfomo, nao, nelectron, n_el_f, nmo, eigenvalues, occupation_numbers, mo_coeff, mo_coeff_b, uniform_occupation, kts, mu, flexible_electron_count)
Get the components of a MO set data structure.
Definition qs_mo_types.F:401
qs_neighbor_list_types
Define the neighbor list data types and the corresponding functionality.
Definition qs_neighbor_list_types.F:17
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, my_pools, my_rs_descs)
...
Definition qs_rho0_ggrid.F:342
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_sccs
Self-consistent continuum solvation (SCCS) model implementation.
Definition qs_sccs.F:29
qs_sccs::sccs
subroutine, public sccs(qs_env, rho_tot_gspace, v_hartree_gspace, v_sccs, h_stress)
Self-consistent continuum solvation (SCCS) model implementation.
Definition qs_sccs.F:126
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::gapw_cdft_one_center
subroutine, public gapw_cdft_one_center(qs_env, energy_only, calculate_forces, values, electronic_charge, operator_group, rho_atom_operator_set)
Add the GAPW one-center correction to CDFT values and operators.
Definition qs_vxc_atom.F:2705
qs_vxc_atom::calculate_vxc_atom
subroutine, public calculate_vxc_atom(qs_env, energy_only, exc1, adiabatic_rescale_factor, kind_set_external, rho_atom_set_external, xc_section_external, calculate_forces, composite_vxc_rho, composite_vxc_tau, composite_reference_active, direct_valence_atom_grid, atom_composite_grid)
...
Definition qs_vxc_atom.F:338
qs_vxc
Definition qs_vxc.F:16
qs_vxc::qs_vxc_create
subroutine, public qs_vxc_create(ks_env, rho_struct, xc_section, vxc_rho, vxc_tau, exc, just_energy, edisp, dispersion_env, adiabatic_rescale_factor, pw_env_external, native_skala_atom_force, qs_env_external, native_gapw_composite_override, native_skala_defer_to_atom_composite)
calculates and allocates the xc potential, already reducing it to the dependence on rho and the one o...
Definition qs_vxc.F:118
rtp_admm_methods
Utilities for rtp in combination with admm methods adapted routines from admm_method (author Manuel G...
Definition rtp_admm_methods.F:15
rtp_admm_methods::rtp_admm_merge_ks_matrix
subroutine, public rtp_admm_merge_ks_matrix(qs_env)
...
Definition rtp_admm_methods.F:473
rtp_admm_methods::rtp_admm_calc_rho_aux
subroutine, public rtp_admm_calc_rho_aux(qs_env)
Compute the ADMM density matrix in case of rtp (complex MO's)
Definition rtp_admm_methods.F:85
se_fock_matrix
Calculation of the Fock matrix for SE methods.
Definition se_fock_matrix.F:17
se_fock_matrix::build_se_fock_matrix
subroutine, public build_se_fock_matrix(qs_env, calculate_forces, just_energy)
Construction of the Fock matrix for NDDO methods.
Definition se_fock_matrix.F:81
skala_gpw_functional
Experimental CP2K-native GPW real-space-grid path for SKALA TorchScript models.
Definition skala_gpw_functional.F:11
skala_gpw_functional::ensure_native_skala_grid_scope
subroutine, public ensure_native_skala_grid_scope(xc_section)
Enforce the currently implemented native SKALA GPW input scope.
Definition skala_gpw_functional.F:336
skala_gpw_functional::native_skala_gapw_composite_direct_ao
logical function, public native_skala_gapw_composite_direct_ao(xc_section)
Return true if the GAPW composite reference uses direct full-ORB collocation.
Definition skala_gpw_functional.F:258
skala_gpw_functional::xc_section_uses_gauxc_model
logical function, public xc_section_uses_gauxc_model(xc_section)
Return true if the GAUXC subsection requests a model evaluation.
Definition skala_gpw_functional.F:279
skala_gpw_functional::native_skala_uses_atom_composite_grid
logical function, public native_skala_uses_atom_composite_grid(xc_section)
Return true when native Skala uses atom-centered grids.
Definition skala_gpw_functional.F:228
skala_gpw_functional::skala_gapw_representation
integer function, public skala_gapw_representation(xc_section)
Return the pseudopotential GAPW representation selected for an active model.
Definition skala_gpw_functional.F:135
skala_gpw_functional::get_gauxc_section
type(section_vals_type) function, pointer, public get_gauxc_section(xc_section)
Return the first GAUXC functional subsection, if present.
Definition skala_gpw_functional.F:3026
skala_gpw_functional::native_skala_gapw_atom_composite_requested
logical function, public native_skala_gapw_atom_composite_requested(xc_section)
Return true when the explicit atom-centered composite reference is requested.
Definition skala_gpw_functional.F:203
skala_gpw_functional::native_skala_gapw_composite_reference
logical function, public native_skala_gapw_composite_reference(xc_section)
Return true if native SKALA should use the full GAPW ORB density on one common grid.
Definition skala_gpw_functional.F:179
skala_gpw_functional::xc_section_uses_native_skala_grid
logical function, public xc_section_uses_native_skala_grid(xc_section)
Return true if the GAUXC subsection requests the CP2K-native GPW grid path.
Definition skala_gpw_functional.F:116
smeagol_interface
CP2K+SMEAGOL interface.
Definition smeagol_interface.F:14
smeagol_interface::smeagol_shift_v_hartree
subroutine, public smeagol_shift_v_hartree(v_hartree_rspace, cell, hartreeleadsleft, hartreeleadsright, hartreeleadsbottom, vbias, zleft, zright, isexplicit_zright, isexplicit_bottom)
Align Hatree potential of semi-infinite leads to match bulk-transport calculation and apply external ...
Definition smeagol_interface.F:526
string_utilities
Utilities for string manipulations.
Definition string_utilities.F:16
string_utilities::uppercase
elemental subroutine, public uppercase(string)
Convert all lower case characters in a string to upper case.
Definition string_utilities.F:3362
surface_dipole
Definition surface_dipole.F:9
surface_dipole::calc_dipsurf_potential
subroutine, public calc_dipsurf_potential(qs_env, energy)
compute the surface dipole and the correction to the hartree potential
Definition surface_dipole.F:59
tblite_ks_matrix
tblite matrix build
Definition tblite_ks_matrix.F:14
tblite_ks_matrix::build_tblite_ks_matrix
subroutine, public build_tblite_ks_matrix(qs_env, calculate_forces, just_energy, ext_ks_matrix)
...
Definition tblite_ks_matrix.F:56
virial_types
Definition virial_types.F:13
xc_gauxc_functional
Definition xc_gauxc_functional.F:12
xc_gauxc_functional::gauxc_gapw_has_paw_pseudopotentials
logical function, public gauxc_gapw_has_paw_pseudopotentials(qs_kind_set)
Return whether GauXC GAPW mode sees pseudopotential one-center GAPW kinds.
Definition xc_gauxc_functional.F:450
xc_gauxc_functional::gauxc_gapw_all_all_electron
logical function, public gauxc_gapw_all_all_electron(qs_kind_set)
Return whether every GAPW kind uses an all-electron potential.
Definition xc_gauxc_functional.F:103
xc_gauxc_functional::gauxc_gapw_all_pseudopotentials
logical function, public gauxc_gapw_all_pseudopotentials(qs_kind_set)
Return whether every GAPW kind uses a pseudopotential.
Definition xc_gauxc_functional.F:421
xc_gauxc_functional::apply_gauxc
subroutine, public apply_gauxc(qs_env, xc_section, calculate_forces)
...
Definition xc_gauxc_functional.F:1027
xc_input_constants
input constants for xc
Definition xc_input_constants.F:10
xc_input_constants::skala_gapw_direct_valence
integer, parameter, public skala_gapw_direct_valence
Definition xc_input_constants.F:29
xc_input_constants::skala_gapw_paw_one_center
integer, parameter, public skala_gapw_paw_one_center
Definition xc_input_constants.F:29
xtb_ks_matrix
Calculation of KS matrix in xTB Reference: Stefan Grimme, Christoph Bannwarth, Philip Shushkov JCTC 1...
Definition xtb_ks_matrix.F:15
xtb_ks_matrix::build_xtb_ks_matrix
subroutine, public build_xtb_ks_matrix(qs_env, calculate_forces, just_energy, ext_ks_matrix)
...
Definition xtb_ks_matrix.F:73
admm_types::admm_type
stores some data used in wavefunction fitting
Definition admm_types.F:120
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:60
cp_control_types::dft_control_type
Definition cp_control_types.F:758
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:172
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:176
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:114
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
hartree_local_types::ecoul_1center_type
Definition hartree_local_types.F:25
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:177
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:759
particle_types::particle_type
Definition particle_types.F:35
pw_env_types::pw_env_type
contained for different pw related things
Definition pw_env_types.F:70
pw_poisson_types::pw_poisson_type
environment for the poisson solver
Definition pw_poisson_types.F:123
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_cdft_types::cdft_control_type
Definition qs_cdft_types.F:219
qs_charges_types::qs_charges_type
Container for information about total charges on the grids.
Definition qs_charges_types.F:41
qs_energy_types::qs_energy_type
Definition qs_energy_types.F:25
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:222
qs_force_types::qs_force_type
Definition qs_force_types.F:28
qs_harris_types::harris_type
Contains information on the Harris method.
Definition qs_harris_types.F:63
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:190
qs_ks_types::qs_ks_env_type
calculation environment to calculate the ks matrix, holds all the needed vars. assumes that the core ...
Definition qs_ks_types.F:137
qs_local_rho_types::local_rho_type
Definition qs_local_rho_types.F:45
qs_mo_types::mo_set_type
Definition qs_mo_types.F:47
qs_neighbor_list_types::neighbor_list_set_p_type
Definition qs_neighbor_list_types.F:67
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