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qs_ks_methods.F
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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, check_sum_energies, compute_matrix_vxc, &
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 sccs_core_fill_coefficients
141 USE qs_scf_types, ONLY: qs_scf_env_type
142 USE qs_vxc, ONLY: qs_vxc_create
143 USE qs_vxc_atom, ONLY: calculate_vxc_atom,&
144 gapw_cdft_one_center
145 USE rtp_admm_methods, ONLY: rtp_admm_calc_rho_aux,&
146 rtp_admm_merge_ks_matrix
147 USE se_fock_matrix, ONLY: build_se_fock_matrix
148 USE skala_gpw_functional, ONLY: &
149 ensure_native_skala_grid_scope, get_gauxc_section, &
150 native_skala_gapw_atom_composite_requested, native_skala_gapw_composite_direct_ao, &
151 native_skala_gapw_composite_reference, native_skala_uses_atom_composite_grid, &
152 skala_gapw_representation, xc_section_uses_gauxc_model, xc_section_uses_native_skala_grid
153 USE smeagol_interface, ONLY: smeagol_shift_v_hartree
154 USE string_utilities, ONLY: uppercase
155 USE surface_dipole, ONLY: calc_dipsurf_potential
156 USE tblite_ks_matrix, ONLY: build_tblite_ks_matrix
157 USE virial_types, ONLY: virial_type
158 USE xc_gauxc_functional, ONLY: apply_gauxc,&
159 gauxc_gapw_all_all_electron,&
160 gauxc_gapw_all_pseudopotentials,&
161 gauxc_gapw_has_paw_pseudopotentials
162 USE xc_input_constants, ONLY: skala_gapw_direct_valence,&
163 skala_gapw_paw_one_center
164 USE xtb_ks_matrix, ONLY: build_xtb_ks_matrix
165#include "./base/base_uses.f90"
166
167 IMPLICIT NONE
168
169 PRIVATE
170
171 LOGICAL, PARAMETER :: debug_this_module = .true.
172 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_ks_methods'
173
174 PUBLIC :: calc_rho_tot_gspace, qs_ks_update_qs_env, qs_ks_build_kohn_sham_matrix, &
175 qs_ks_allocate_basics, evaluate_core_matrix_traces, rebuild_ks_matrix
176
177CONTAINS
178
179! **************************************************************************************************
180!> \brief routine where the real calculations are made: the
181!> KS matrix is calculated
182!> \param qs_env the qs_env to update
183!> \param calculate_forces if true calculate the quantities needed
184!> to calculate the forces. Defaults to false.
185!> \param just_energy if true updates the energies but not the
186!> ks matrix. Defaults to false
187!> \param print_active ...
188!> \param ext_ks_matrix ...
189!> \param ext_xc_section ...
190!> \par History
191!> 06.2002 moved from qs_scf to qs_ks_methods, use of ks_env
192!> new did_change scheme [fawzi]
193!> 10.2002 introduced pools, uses updated rho as input, LSD [fawzi]
194!> 10.2004 build_kohn_sham matrix now also computes the derivatives
195!> of the total energy wrt to the MO coefs, if instructed to
196!> do so. This appears useful for orbital dependent functionals
197!> where the KS matrix alone (however this might be defined)
198!> does not contain the info to construct this derivative.
199!> \author Matthias Krack
200!> \note
201!> make rho, energy and qs_charges optional, defaulting
202!> to qs_env components?
203! **************************************************************************************************
204 SUBROUTINE qs_ks_build_kohn_sham_matrix(qs_env, calculate_forces, just_energy, &
205 print_active, ext_ks_matrix, ext_xc_section)
206 TYPE(qs_environment_type), POINTER :: qs_env
207 LOGICAL, INTENT(in) :: calculate_forces, just_energy
208 LOGICAL, INTENT(IN), OPTIONAL :: print_active
209 TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
210 POINTER :: ext_ks_matrix
211 TYPE(section_vals_type), OPTIONAL, POINTER :: ext_xc_section
212
213 CHARACTER(LEN=*), PARAMETER :: routinen = 'qs_ks_build_kohn_sham_matrix'
214
215 CHARACTER(len=default_string_length) :: gauxc_model_name, name
216 INTEGER :: ace_rebuild_frequency, atom_a, gapw_representation, handle, iatom, ikind, img, &
217 ispin, natom, nimages, nspins, output_unit
218 INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind, kind_of
219 LOGICAL :: ace_active, do_adiabatic_rescaling, do_ddapc, do_hfx, do_kpoints, do_ppl, dokp, &
220 gapw, gapw_all_all_electron, gapw_all_pseudopotentials, gapw_mixed_core_representations, &
221 gapw_xc, gauxc_model_none, just_energy_xc, lrigpw, my_print, &
222 native_direct_valence_atom_composite, native_gapw_all_electron_atom_composite, &
223 native_gapw_atom_composite_reference, native_gapw_atom_composite_requested, &
224 native_gapw_composite_direct_ao, native_gapw_composite_reference, &
225 native_gapw_periodic_atom_composite, native_grid_diagnostics, native_grid_use_cuda, &
226 native_skala_evaluator, native_skala_restore_exc
227 LOGICAL :: paw_composite_representation, rigpw, use_gauxc_matrix, use_virial
228 LOGICAL, SAVE :: native_grid_cpu_kpoints_warned = .false.
229 REAL(kind=dp) :: ecore_ppl, edisp, ee_ener, ekin_mol, mulliken_order_p, &
230 native_skala_composite_contraction, native_skala_composite_rho_contraction, &
231 native_skala_composite_tau_contraction, native_skala_exc_scf, native_skala_total_scf, &
232 vscale
233 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: cdft_gapw_values
234 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: cdft_charge_correction, &
235 cdft_electronic_charge, &
236 native_skala_atom_force
237 REAL(kind=dp), DIMENSION(3, 3) :: h_stress, native_skala_composite_virial, &
238 pv_loc
239 TYPE(admm_type), POINTER :: admm_env
240 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
241 TYPE(cdft_control_type), POINTER :: cdft_control
242 TYPE(cell_type), POINTER :: cell
243 TYPE(cp_logger_type), POINTER :: logger
244 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ksmat, matrix_vhxc, mo_derivs
245 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: ks_matrix, ks_matrix_im, matrix_h, &
246 matrix_h_im, matrix_s, matrix_vxc, &
247 my_rho, rho_ao
248 TYPE(dft_control_type), POINTER :: dft_control
249 TYPE(ecoul_1center_type), DIMENSION(:), POINTER :: ecoul_1c
250 TYPE(harris_type), POINTER :: harris_env
251 TYPE(kpoint_type), POINTER :: kpoints
252 TYPE(local_rho_type), POINTER :: local_rho_set
253 TYPE(lri_density_type), POINTER :: lri_density
254 TYPE(lri_environment_type), POINTER :: lri_env
255 TYPE(lri_kind_type), DIMENSION(:), POINTER :: lri_v_int
256 TYPE(mp_para_env_type), POINTER :: para_env
257 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
258 POINTER :: sab_orb
259 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
260 TYPE(pw_c1d_gs_type) :: rho_tot_gspace, v_hartree_gspace
261 TYPE(pw_c1d_gs_type), POINTER :: rho_core
262 TYPE(pw_env_type), POINTER :: pw_env
263 TYPE(pw_poisson_type), POINTER :: poisson_env
264 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
265 TYPE(pw_r3d_rs_type), DIMENSION(2) :: v_hxc_rspace
266 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r, v_rspace_embed, v_rspace_new, &
267 v_rspace_new_aux_fit, v_tau_rspace, &
268 v_tau_rspace_aux_fit
269 TYPE(pw_r3d_rs_type), POINTER :: rho0_s_rs, rho_nlcc, rhoz_cneo_s_rs, v_hartree_rspace, &
270 v_sccs_rspace, v_sic_rspace, v_spin_ddapc_rest_r, vee, vppl_rspace
271 TYPE(qs_energy_type), POINTER :: energy
272 TYPE(qs_force_type), DIMENSION(:), POINTER :: force
273 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
274 TYPE(qs_ks_env_type), POINTER :: ks_env
275 TYPE(qs_rho_type), POINTER :: rho, rho1, rho_struct, rho_xc
276 TYPE(section_vals_type), POINTER :: ace_section, &
277 adiabatic_rescaling_section, &
278 gauxc_section, hfx_sections, input, &
279 scf_section, xc_section
280 TYPE(virial_type), POINTER :: virial
281
282 CALL timeset(routinen, handle)
283 NULLIFY (admm_env, atomic_kind_set, cell, dft_control, force, logger, mo_derivs, my_rho, &
284 rho_struct, para_env, pw_env, virial, vppl_rspace, &
285 ace_section, &
286 adiabatic_rescaling_section, hfx_sections, input, scf_section, &
287 xc_section, gauxc_section, matrix_h, matrix_h_im, matrix_s, auxbas_pw_pool, poisson_env, &
288 v_rspace_new, v_rspace_new_aux_fit, v_tau_rspace, v_tau_rspace_aux_fit, matrix_vxc, &
289 matrix_vhxc, &
290 vee, rho_nlcc, ks_env, ks_matrix, ks_matrix_im, rho, energy, rho_xc, rho_r, rho_ao, &
291 rho_core, sab_orb, particle_set, qs_kind_set, kpoints)
292
293 cpassert(ASSOCIATED(qs_env))
294
295 logger => cp_get_default_logger()
296 my_print = .true.
297 IF (PRESENT(print_active)) my_print = print_active
298 use_gauxc_matrix = .false.
299 native_gapw_atom_composite_reference = .false.
300 native_gapw_atom_composite_requested = .false.
301 native_gapw_all_electron_atom_composite = .false.
302 native_direct_valence_atom_composite = .false.
303 gapw_all_all_electron = .false.
304 gapw_all_pseudopotentials = .false.
305 gapw_mixed_core_representations = .false.
306 native_gapw_composite_direct_ao = .false.
307 native_gapw_composite_reference = .false.
308 native_gapw_periodic_atom_composite = .false.
309 native_grid_diagnostics = .false.
310 native_skala_composite_contraction = 0.0_dp
311 native_skala_composite_rho_contraction = 0.0_dp
312 native_skala_composite_tau_contraction = 0.0_dp
313 native_skala_restore_exc = .false.
314
315 CALL get_qs_env(qs_env, &
316 ks_env=ks_env, &
317 dft_control=dft_control, &
318 matrix_h_kp=matrix_h, &
319 matrix_h_im_kp=matrix_h_im, &
320 matrix_s_kp=matrix_s, &
321 matrix_ks_kp=ks_matrix, &
322 matrix_ks_im_kp=ks_matrix_im, &
323 matrix_vhxc=matrix_vhxc, &
324 matrix_vxc_kp=matrix_vxc, &
325 pw_env=pw_env, &
326 cell=cell, &
327 atomic_kind_set=atomic_kind_set, &
328 para_env=para_env, &
329 input=input, &
330 virial=virial, &
331 v_hartree_rspace=v_hartree_rspace, &
332 vee=vee, &
333 rho_nlcc=rho_nlcc, &
334 rho=rho, &
335 rho_core=rho_core, &
336 rho_xc=rho_xc, &
337 sab_orb=sab_orb, &
338 energy=energy, &
339 force=force, &
340 kpoints=kpoints, &
341 do_kpoints=do_kpoints, &
342 particle_set=particle_set, &
343 qs_kind_set=qs_kind_set, &
344 natom=natom)
345
346 ! Reject force/stress requests before assembling even the baseline KS matrix.
347 IF (dft_control%low_spin_roks .AND. dft_control%qs_control%gapw) THEN
348 IF (.NOT. virial%pv_numer .AND. &
349 (virial%pv_calculate .OR. (virial%pv_availability .AND. calculate_forces))) THEN
350 CALL cp_abort(__location__, "GAPW low spin ROKS stress is not implemented.")
351 END IF
352 IF (calculate_forces) THEN
353 CALL cp_abort(__location__, "GAPW low spin ROKS forces are not implemented.")
354 END IF
355 END IF
356
357 CALL qs_rho_get(rho, rho_r=rho_r, rho_ao_kp=rho_ao)
358
359 nimages = dft_control%nimages
360 nspins = dft_control%nspins
361
362 ! remap pointer to allow for non-kpoint external ks matrix
363 IF (PRESENT(ext_ks_matrix)) ks_matrix(1:nspins, 1:1) => ext_ks_matrix(1:nspins)
364
365 use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
366
367 adiabatic_rescaling_section => section_vals_get_subs_vals(input, "DFT%XC%ADIABATIC_RESCALING")
368 CALL section_vals_get(adiabatic_rescaling_section, explicit=do_adiabatic_rescaling)
369 just_energy_xc = just_energy
370 IF (do_adiabatic_rescaling) THEN
371 !! If we perform adiabatic rescaling, the xc potential has to be scaled by the xc- and
372 !! HFX-energy. Thus, let us first calculate the energy
373 just_energy_xc = .true.
374 END IF
375
376 cpassert(ASSOCIATED(matrix_h))
377 cpassert(ASSOCIATED(matrix_s))
378 cpassert(ASSOCIATED(rho))
379 cpassert(ASSOCIATED(pw_env))
380 cpassert(SIZE(ks_matrix, 1) > 0)
381 dokp = (nimages > 1)
382
383 ! Setup the possible usage of DDAPC charges
384 do_ddapc = dft_control%qs_control%ddapc_restraint .OR. &
385 qs_env%cp_ddapc_ewald%do_decoupling .OR. &
386 qs_env%cp_ddapc_ewald%do_qmmm_periodic_decpl .OR. &
387 qs_env%cp_ddapc_ewald%do_solvation
388
389 ! Check if LRIGPW is used
390 lrigpw = dft_control%qs_control%lrigpw
391 rigpw = dft_control%qs_control%rigpw
392 IF (rigpw) THEN
393 cpassert(nimages == 1)
394 END IF
395 IF (lrigpw .AND. rigpw) THEN
396 cpabort(" LRI and RI are not compatible")
397 END IF
398
399 ! Check for GAPW method : additional terms for local densities
400 gapw = dft_control%qs_control%gapw
401 gapw_xc = dft_control%qs_control%gapw_xc
402 IF (gapw_xc .AND. gapw) THEN
403 cpabort(" GAPW and GAPW_XC are not compatible")
404 END IF
405 IF ((gapw .AND. lrigpw) .OR. (gapw_xc .AND. lrigpw)) THEN
406 cpabort(" GAPW/GAPW_XC and LRIGPW are not compatible")
407 END IF
408 IF ((gapw .AND. rigpw) .OR. (gapw_xc .AND. rigpw)) THEN
409 cpabort(" GAPW/GAPW_XC and RIGPW are not compatible")
410 END IF
411
412 do_ppl = dft_control%qs_control%do_ppl_method == do_ppl_grid
413 IF (do_ppl) THEN
414 cpassert(.NOT. gapw)
415 CALL get_qs_env(qs_env=qs_env, vppl=vppl_rspace)
416 END IF
417
418 IF (gapw_xc) THEN
419 cpassert(ASSOCIATED(rho_xc))
420 END IF
421
422 ! gets the tmp grids
423 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, poisson_env=poisson_env)
424
425 IF (gapw .AND. (poisson_env%parameters%solver == pw_poisson_implicit)) THEN
426 cpabort("The implicit Poisson solver cannot be used in conjunction with GAPW.")
427 END IF
428
429 ! *** Prepare densities for gapw ***
430 IF (gapw .OR. gapw_xc) THEN
431 CALL prepare_gapw_den(qs_env, do_rho0=(.NOT. gapw_xc))
432 END IF
433
434 ! Calculate the Hartree potential
435 CALL auxbas_pw_pool%create_pw(v_hartree_gspace)
436 CALL auxbas_pw_pool%create_pw(rho_tot_gspace)
437
438 scf_section => section_vals_get_subs_vals(input, "DFT%SCF")
439 IF (btest(cp_print_key_should_output(logger%iter_info, scf_section, &
440 "PRINT%DETAILED_ENERGY"), &
441 cp_p_file) .AND. &
442 (.NOT. gapw) .AND. (.NOT. gapw_xc) .AND. &
443 (.NOT. (poisson_env%parameters%solver == pw_poisson_implicit))) THEN
444 CALL pw_zero(rho_tot_gspace)
445 CALL calc_rho_tot_gspace(rho_tot_gspace, qs_env, rho, skip_nuclear_density=.true.)
446 CALL pw_poisson_solve(poisson_env, rho_tot_gspace, energy%e_hartree, &
447 v_hartree_gspace)
448 CALL pw_zero(rho_tot_gspace)
449 CALL pw_zero(v_hartree_gspace)
450 END IF
451
452 ! Get the total density in g-space [ions + electrons]
453 CALL calc_rho_tot_gspace(rho_tot_gspace, qs_env, rho)
454
455 IF (qs_env%scf_control%gce%do_gce .AND. .NOT. dft_control%do_pcc) THEN
456 cpabort("GCE requires DFT%PLANAR_COUNTER_CHARGE to define the countercharge plane.")
457 END IF
458
459 ! Add the planar counter charge density
460 IF (dft_control%do_pcc) THEN
461 CALL planar_counter_charge(rho_tot_gspace, dft_control%pcc_control, auxbas_pw_pool)
462 END IF
463
464 IF (my_print) THEN
465 CALL print_densities(qs_env, rho)
466 END IF
467
468 IF (dft_control%do_sccs) THEN
469 ! Self-consistent continuum solvation (SCCS) model
470 NULLIFY (v_sccs_rspace)
471 ALLOCATE (v_sccs_rspace)
472 CALL auxbas_pw_pool%create_pw(v_sccs_rspace)
473
474 IF (poisson_env%parameters%solver == pw_poisson_implicit) THEN
475 cpabort("The implicit Poisson solver cannot be used together with SCCS.")
476 END IF
477
478 IF (use_virial .AND. calculate_forces) THEN
479 CALL sccs(qs_env, rho_tot_gspace, v_hartree_gspace, v_sccs_rspace, &
480 h_stress=h_stress)
481 virial%pv_ehartree = virial%pv_ehartree + h_stress/real(para_env%num_pe, dp)
482 virial%pv_virial = virial%pv_virial + h_stress/real(para_env%num_pe, dp)
483 ELSE
484 CALL sccs(qs_env, rho_tot_gspace, v_hartree_gspace, v_sccs_rspace)
485 END IF
486 ELSE
487 ! Getting the Hartree energy and Hartree potential. Also getting the stress tensor
488 ! from the Hartree term if needed. No nuclear force information here
489 IF (use_virial .AND. calculate_forces) THEN
490 h_stress(:, :) = 0.0_dp
491 CALL pw_poisson_solve(poisson_env, rho_tot_gspace, energy%hartree, &
492 v_hartree_gspace, h_stress=h_stress, &
493 rho_core=rho_core)
494 virial%pv_ehartree = virial%pv_ehartree + h_stress/real(para_env%num_pe, dp)
495 virial%pv_virial = virial%pv_virial + h_stress/real(para_env%num_pe, dp)
496 ELSE
497 CALL pw_poisson_solve(poisson_env, rho_tot_gspace, energy%hartree, &
498 v_hartree_gspace, rho_core=rho_core)
499 END IF
500 END IF
501
502 IF (dft_control%do_paep .OR. qs_env%scf_control%gce%do_gce) THEN
503 CALL pw_transfer(v_hartree_gspace, v_hartree_rspace)
504 CALL planar_averaged_v_hartree_3d(v_hartree_rspace, dft_control, qs_env%scf_control%gce%do_gce, &
505 qs_env%scf_control%gce%ref_esp, para_env)
506 END IF
507
508 ! In case decouple periodic images and/or apply restraints to charges
509 IF (do_ddapc) THEN
510 CALL qs_ks_ddapc(qs_env, auxbas_pw_pool, rho_tot_gspace, v_hartree_gspace, &
511 v_spin_ddapc_rest_r, energy, calculate_forces, ks_matrix, &
512 just_energy)
513 ELSE
514 dft_control%qs_control%ddapc_explicit_potential = .false.
515 dft_control%qs_control%ddapc_restraint_is_spin = .false.
516 IF (.NOT. just_energy) THEN
517 CALL pw_transfer(v_hartree_gspace, v_hartree_rspace)
518 CALL pw_scale(v_hartree_rspace, v_hartree_rspace%pw_grid%dvol)
519 END IF
520 END IF
521 CALL auxbas_pw_pool%give_back_pw(v_hartree_gspace)
522
523 IF (dft_control%correct_surf_dip) THEN
524 IF (dft_control%surf_dip_correct_switch) THEN
525 CALL calc_dipsurf_potential(qs_env, energy)
526 energy%hartree = energy%hartree + energy%surf_dipole
527 END IF
528 END IF
529
530 ! SIC
531 CALL calc_v_sic_rspace(v_sic_rspace, energy, qs_env, dft_control, rho, poisson_env, &
532 just_energy, calculate_forces, auxbas_pw_pool)
533
534 ! Check if CDFT constraint is needed
535 CALL qs_ks_cdft_constraint(qs_env, auxbas_pw_pool, calculate_forces, cdft_control)
536
537 ! Adds the External Potential if requested
538 IF (dft_control%apply_external_potential) THEN
539 ! Compute the energy due to the external potential
540 ee_ener = 0.0_dp
541 DO ispin = 1, nspins
542 ee_ener = ee_ener + pw_integral_ab(rho_r(ispin), vee)
543 END DO
544 IF (.NOT. just_energy) THEN
545 IF (gapw) THEN
546 CALL get_qs_env(qs_env=qs_env, &
547 rho0_s_rs=rho0_s_rs, &
548 rhoz_cneo_s_rs=rhoz_cneo_s_rs)
549 cpassert(ASSOCIATED(rho0_s_rs))
550 IF (ASSOCIATED(rhoz_cneo_s_rs)) THEN
551 CALL pw_axpy(rhoz_cneo_s_rs, rho0_s_rs)
552 END IF
553 ee_ener = ee_ener + pw_integral_ab(rho0_s_rs, vee)
554 IF (ASSOCIATED(rhoz_cneo_s_rs)) THEN
555 CALL pw_axpy(rhoz_cneo_s_rs, rho0_s_rs, -1.0_dp)
556 END IF
557 END IF
558 END IF
559 ! the sign accounts for the charge of the electrons
560 energy%ee = -ee_ener
561 END IF
562
563 ! Adds the QM/MM potential
564 IF (qs_env%qmmm) THEN
565 CALL qmmm_calculate_energy(qs_env=qs_env, &
566 rho=rho_r, &
567 v_qmmm=qs_env%ks_qmmm_env%v_qmmm_rspace, &
568 qmmm_energy=energy%qmmm_el)
569 IF (qs_env%qmmm_env_qm%image_charge) THEN
570 CALL calculate_image_pot(v_hartree_rspace=v_hartree_rspace, &
571 rho_hartree_gspace=rho_tot_gspace, &
572 energy=energy, &
573 qmmm_env=qs_env%qmmm_env_qm, &
574 qs_env=qs_env)
575 IF (.NOT. just_energy) THEN
576 CALL add_image_pot_to_hartree_pot(v_hartree=v_hartree_rspace, &
577 v_metal=qs_env%ks_qmmm_env%v_metal_rspace, &
578 qs_env=qs_env)
579 IF (calculate_forces) THEN
580 CALL integrate_potential_devga_rspace( &
581 potential=v_hartree_rspace, coeff=qs_env%image_coeff, &
582 forces=qs_env%qmmm_env_qm%image_charge_pot%image_forcesMM, &
583 qmmm_env=qs_env%qmmm_env_qm, qs_env=qs_env)
584 END IF
585 END IF
586 CALL qs_env%ks_qmmm_env%v_metal_rspace%release()
587 DEALLOCATE (qs_env%ks_qmmm_env%v_metal_rspace)
588 END IF
589 IF (.NOT. just_energy) THEN
590 CALL qmmm_modify_hartree_pot(v_hartree=v_hartree_rspace, &
591 v_qmmm=qs_env%ks_qmmm_env%v_qmmm_rspace, scale=1.0_dp)
592 END IF
593 END IF
594 CALL auxbas_pw_pool%give_back_pw(rho_tot_gspace)
595
596 ! SMEAGOL interface
597 IF (dft_control%smeagol_control%smeagol_enabled .AND. &
598 dft_control%smeagol_control%run_type == smeagol_runtype_emtransport) THEN
599 cpassert(ASSOCIATED(dft_control%smeagol_control%aux))
600 CALL smeagol_shift_v_hartree(v_hartree_rspace, cell, &
601 dft_control%smeagol_control%aux%HartreeLeadsLeft, &
602 dft_control%smeagol_control%aux%HartreeLeadsRight, &
603 dft_control%smeagol_control%aux%HartreeLeadsBottom, &
604 dft_control%smeagol_control%aux%VBias, &
605 dft_control%smeagol_control%aux%minL, &
606 dft_control%smeagol_control%aux%maxR, &
607 dft_control%smeagol_control%aux%isexplicit_maxR, &
608 dft_control%smeagol_control%aux%isexplicit_HartreeLeadsBottom)
609 END IF
610
611 ! calculate the density matrix for the fitted mo_coeffs
612 IF (dft_control%do_admm) THEN
613 IF (PRESENT(ext_xc_section)) THEN
614 CALL hfx_admm_init(qs_env, calculate_forces, ext_xc_section)
615 ELSE
616 CALL hfx_admm_init(qs_env, calculate_forces)
617 END IF
618
619 IF (dft_control%do_admm_mo) THEN
620 IF (qs_env%run_rtp) THEN
621 CALL rtp_admm_calc_rho_aux(qs_env)
622 ELSE
623 IF (dokp) THEN
624 CALL admm_mo_calc_rho_aux_kp(qs_env)
625 ELSE
626 CALL admm_mo_calc_rho_aux(qs_env)
627 END IF
628 END IF
629 ELSE IF (dft_control%do_admm_dm) THEN
630 CALL admm_dm_calc_rho_aux(qs_env)
631 END IF
632 END IF
633
634 ! only activate stress calculation if
635 IF (use_virial .AND. calculate_forces) virial%pv_calculate = .true.
636
637 ! *** calculate the xc potential on the pw density ***
638 ! *** associates v_rspace_new if the xc potential needs to be computed.
639 ! If we do wavefunction fitting, we need the vxc_potential in the auxiliary basis set
640 IF (dft_control%do_admm) THEN
641 CALL get_qs_env(qs_env, admm_env=admm_env)
642 xc_section => admm_env%xc_section_aux
643 CALL get_admm_env(admm_env, rho_aux_fit=rho_struct)
644
645 ! here we ignore a possible vdW section in admm_env%xc_section_aux
646 CALL qs_vxc_create(ks_env=ks_env, rho_struct=rho_struct, xc_section=xc_section, &
647 vxc_rho=v_rspace_new_aux_fit, vxc_tau=v_tau_rspace_aux_fit, exc=energy%exc_aux_fit, &
648 just_energy=just_energy_xc)
649
650 IF (admm_env%do_gapw) THEN
651 !compute the potential due to atomic densities
652 CALL calculate_vxc_atom(qs_env, energy_only=just_energy_xc, exc1=energy%exc1_aux_fit, &
653 kind_set_external=admm_env%admm_gapw_env%admm_kind_set, &
654 xc_section_external=xc_section, &
655 rho_atom_set_external=admm_env%admm_gapw_env%local_rho_set%rho_atom_set, &
656 calculate_forces=calculate_forces)
657
658 END IF
659
660 NULLIFY (rho_struct)
661
662 IF (use_virial .AND. calculate_forces) THEN
663 vscale = 1.0_dp
664 !Note: ADMMS and ADMMP stress tensor only for closed-shell calculations
665 IF (admm_env%do_admms) vscale = admm_env%gsi(1)**(2.0_dp/3.0_dp)
666 IF (admm_env%do_admmp) vscale = admm_env%gsi(1)**2
667 virial%pv_exc = virial%pv_exc - vscale*virial%pv_xc
668 virial%pv_virial = virial%pv_virial - vscale*virial%pv_xc
669 ! virial%pv_xc will be zeroed in the xc routines
670 END IF
671 xc_section => admm_env%xc_section_primary
672 ELSE
673 xc_section => section_vals_get_subs_vals(input, "DFT%XC")
674 ! build ks matrix with an xc section potentially different from the one defined in input
675 IF (PRESENT(ext_xc_section)) xc_section => ext_xc_section
676 END IF
677
678 IF (gapw_xc) THEN
679 CALL get_qs_env(qs_env=qs_env, rho_xc=rho_struct)
680 ELSE
681 CALL get_qs_env(qs_env=qs_env, rho=rho_struct)
682 END IF
683
684 ! zmp
685 IF (dft_control%apply_external_density .OR. dft_control%apply_external_vxc) THEN
686 energy%exc = 0.0_dp
687 CALL calculate_zmp_potential(qs_env, v_rspace_new, rho, exc=energy%exc)
688 ELSE
689 ! Embedding potential (runs regardless of XC method)
690 IF (dft_control%apply_embed_pot) THEN
691 NULLIFY (v_rspace_embed)
692 energy%embed_corr = 0.0_dp
693 CALL get_embed_potential_energy(qs_env, rho, v_rspace_embed, dft_control, &
694 energy%embed_corr, just_energy)
695 END IF
696
697 ! Everything else, either via GauXC or manual XC computation
698 native_skala_evaluator = xc_section_uses_native_skala_grid(xc_section)
699 paw_composite_representation = .false.
700 IF (dft_control%use_gauxc .AND. (gapw .OR. gapw_xc)) THEN
701 paw_composite_representation = xc_section_uses_gauxc_model(xc_section) .AND. &
702 skala_gapw_representation(xc_section) == skala_gapw_paw_one_center .AND. &
703 gauxc_gapw_has_paw_pseudopotentials(qs_kind_set)
704 native_skala_evaluator = native_skala_evaluator .OR. &
705 paw_composite_representation
706 END IF
707 IF (dft_control%use_gauxc) THEN
708 IF (native_skala_evaluator) THEN
709 IF (gapw .AND. dft_control%low_spin_roks) THEN
710 CALL cp_abort(__location__, &
711 "GAPW low spin ROKS requires the molecular GauXC grid, not native Skala grids.")
712 END IF
713 CALL ensure_native_skala_grid_scope(xc_section)
714 gapw_representation = skala_gapw_representation(xc_section)
715 IF (gapw .OR. gapw_xc) THEN
716 gapw_all_all_electron = gauxc_gapw_all_all_electron(qs_kind_set)
717 gapw_all_pseudopotentials = gauxc_gapw_all_pseudopotentials(qs_kind_set)
718 gapw_mixed_core_representations = &
719 .NOT. gapw_all_all_electron .AND. .NOT. gapw_all_pseudopotentials
720 END IF
721 native_direct_valence_atom_composite = &
722 xc_section_uses_native_skala_grid(xc_section) .AND. &
723 native_skala_uses_atom_composite_grid(xc_section) .AND. &
724 ((.NOT. gapw .AND. .NOT. gapw_xc) .OR. &
725 (gapw_representation == skala_gapw_direct_valence .AND. &
726 gapw_all_pseudopotentials))
727 native_gapw_composite_reference = &
728 native_skala_gapw_composite_reference(xc_section) .AND. (gapw .OR. gapw_xc)
729 native_gapw_atom_composite_requested = &
730 native_skala_gapw_atom_composite_requested(xc_section) .AND. &
731 (gapw .OR. gapw_xc)
732 native_gapw_atom_composite_reference = &
733 native_gapw_atom_composite_requested .OR. paw_composite_representation
734 native_gapw_periodic_atom_composite = &
735 native_skala_uses_atom_composite_grid(xc_section)
736 IF (gapw_mixed_core_representations .AND. &
737 .NOT. native_gapw_periodic_atom_composite) THEN
738 CALL cp_abort(__location__, &
739 "Mixed all-electron and pseudopotential GAPW kinds require "// &
740 "NATIVE_GRID_LAYOUT ATOM_COMPOSITE so that their primitive "// &
741 "fields are combined before Skala feature construction.")
742 END IF
743 native_gapw_atom_composite_reference = &
744 native_gapw_atom_composite_reference .OR. &
745 (gapw_mixed_core_representations .AND. &
746 native_gapw_periodic_atom_composite)
747 native_gapw_all_electron_atom_composite = &
748 (gapw .OR. gapw_xc) .AND. &
749 gapw_all_all_electron .AND. &
750 (.NOT. native_gapw_composite_reference) .AND. &
751 native_gapw_periodic_atom_composite
752 native_gapw_atom_composite_reference = &
753 native_gapw_atom_composite_reference .OR. &
754 native_gapw_all_electron_atom_composite
755 IF (paw_composite_representation) THEN
756 IF (any(cell%perd /= 0)) THEN
757 native_gapw_composite_reference = &
758 .NOT. native_gapw_periodic_atom_composite
759 native_gapw_atom_composite_reference = &
760 native_gapw_periodic_atom_composite
761 ELSE
762 native_gapw_composite_reference = .false.
763 native_gapw_atom_composite_reference = .true.
764 END IF
765 END IF
766 IF (native_gapw_composite_reference .AND. native_gapw_atom_composite_reference) THEN
767 CALL cp_abort(__location__, &
768 "Select only one native-grid GAPW composite reference route.")
769 END IF
770 native_gapw_composite_direct_ao = native_gapw_composite_reference .AND. &
771 native_skala_gapw_composite_direct_ao(xc_section)
772 gauxc_section => get_gauxc_section(xc_section)
773 IF (ASSOCIATED(gauxc_section)) THEN
774 CALL section_vals_val_get(gauxc_section, "NATIVE_GRID_DIAGNOSTICS", &
775 l_val=native_grid_diagnostics)
776 END IF
777 IF ((.NOT. do_kpoints) .AND. nimages /= 1) THEN
778 CALL cp_abort(__location__, &
779 "Native SKALA grid evaluation supports multiple images only "// &
780 "for k-point calculations.")
781 END IF
782 IF (do_kpoints) THEN
783 cpassert(ASSOCIATED(kpoints))
784 gauxc_section => get_gauxc_section(xc_section)
785 cpassert(ASSOCIATED(gauxc_section))
786 CALL section_vals_val_get(gauxc_section, "NATIVE_GRID_USE_CUDA", l_val=native_grid_use_cuda)
787 IF (.NOT. native_grid_use_cuda) THEN
788 IF (para_env%mepos == 0 .AND. .NOT. native_grid_cpu_kpoints_warned) THEN
789 CALL cp_warn(__location__, &
790 "Native SKALA grid evaluation with k-points is using the CPU TorchScript "// &
791 "path. Use a mutually compatible BLAS, ScaLAPACK, OpenMP, and LibTorch "// &
792 "runtime stack, or select NATIVE_GRID_USE_CUDA T.")
793 native_grid_cpu_kpoints_warned = .true.
794 END IF
795 END IF
796 END IF
797 IF (dft_control%roks) THEN
798 cpabort("Native SKALA grid evaluation does not support ROKS.")
799 END IF
800 IF (dft_control%do_admm) THEN
801 cpabort("Native SKALA grid evaluation does not support ADMM.")
802 END IF
803 ! Force and stress rebuilds re-enter this path for derivatives and VXC only. The
804 ! autograd virial already contains the rebuilt XC volume term when qs_vxc_create
805 ! returns, so the externally reported energy must be restored to its SCF value.
806 native_skala_restore_exc = calculate_forces
807 IF (native_skala_restore_exc) THEN
808 native_skala_exc_scf = energy%exc
809 native_skala_total_scf = energy%total
810 END IF
811 IF (calculate_forces) THEN
812 ALLOCATE (native_skala_atom_force(3, natom))
813 native_skala_atom_force = 0.0_dp
814 IF (native_gapw_atom_composite_reference .OR. &
815 native_direct_valence_atom_composite) THEN
816 CALL qs_vxc_create(ks_env=ks_env, rho_struct=rho_struct, xc_section=xc_section, &
817 vxc_rho=v_rspace_new, vxc_tau=v_tau_rspace, exc=energy%exc, &
818 edisp=edisp, dispersion_env=qs_env%dispersion_env, &
819 just_energy=just_energy_xc, qs_env_external=qs_env, &
820 native_gapw_composite_override=native_gapw_composite_reference, &
821 native_skala_defer_to_atom_composite=.true.)
822 ELSE
823 CALL qs_vxc_create(ks_env=ks_env, rho_struct=rho_struct, xc_section=xc_section, &
824 vxc_rho=v_rspace_new, vxc_tau=v_tau_rspace, exc=energy%exc, &
825 edisp=edisp, dispersion_env=qs_env%dispersion_env, &
826 just_energy=just_energy_xc, &
827 native_skala_atom_force=native_skala_atom_force, &
828 qs_env_external=qs_env, &
829 native_gapw_composite_override=native_gapw_composite_reference)
830 END IF
831 IF (native_gapw_composite_reference .AND. .NOT. native_gapw_composite_direct_ao .AND. &
832 ASSOCIATED(v_rspace_new) .AND. ASSOCIATED(v_tau_rspace)) THEN
833 IF (native_grid_diagnostics .AND. para_env%mepos == 0) THEN
834 output_unit = cp_logger_get_default_io_unit()
835 IF (output_unit > 0) THEN
836 DO iatom = 1, natom
837 WRITE (unit=output_unit, fmt="(T2,A,1X,I0,3(1X,ES20.12))") &
838 "SKALA_GPW| Native regular-grid atom force", iatom, &
839 native_skala_atom_force(:, iatom)
840 END DO
841 END IF
842 END IF
843 IF (use_virial) THEN
844 native_skala_composite_virial = 0.0_dp
845 CALL integrate_gapw_composite_vxc_gspace( &
846 qs_env, auxbas_pw_pool, v_rspace_new, v_tau_rspace, &
847 atom_force=native_skala_atom_force, &
848 strain_virial=native_skala_composite_virial, &
849 one_center_contraction=native_skala_composite_contraction, &
850 one_center_rho_contraction=native_skala_composite_rho_contraction, &
851 one_center_tau_contraction=native_skala_composite_tau_contraction)
852 IF (native_grid_diagnostics .AND. para_env%mepos == 0) THEN
853 output_unit = cp_logger_get_default_io_unit()
854 IF (output_unit > 0) THEN
855 WRITE (unit=output_unit, fmt="(T2,A)") &
856 "SKALA_GPW| Composite-direction one-center virial"
857 DO iatom = 1, 3
858 WRITE (unit=output_unit, fmt="(T2,A,1X,3ES20.10)") &
859 "SKALA_GPW|", native_skala_composite_virial(iatom, :)
860 END DO
861 END IF
862 END IF
863 virial%pv_xc = virial%pv_xc + native_skala_composite_virial
864 ELSE
865 CALL integrate_gapw_composite_vxc_gspace( &
866 qs_env, auxbas_pw_pool, v_rspace_new, v_tau_rspace, &
867 atom_force=native_skala_atom_force, &
868 one_center_contraction=native_skala_composite_contraction, &
869 one_center_rho_contraction=native_skala_composite_rho_contraction, &
870 one_center_tau_contraction=native_skala_composite_tau_contraction)
871 END IF
872 END IF
873 IF (native_grid_diagnostics .AND. para_env%mepos == 0) THEN
874 output_unit = cp_logger_get_default_io_unit()
875 IF (output_unit > 0) THEN
876 WRITE (unit=output_unit, fmt="(T2,A,1X,ES20.10)") &
877 "SKALA_GPW| Composite-direction one-center VXC contraction", &
878 native_skala_composite_contraction
879 WRITE (unit=output_unit, fmt="(T2,A,1X,ES20.10)") &
880 "SKALA_GPW| Composite-direction one-center rho contraction", &
881 native_skala_composite_rho_contraction
882 WRITE (unit=output_unit, fmt="(T2,A,1X,ES20.10)") &
883 "SKALA_GPW| Composite-direction one-center tau contraction", &
884 native_skala_composite_tau_contraction
885 DO iatom = 1, natom
886 WRITE (unit=output_unit, fmt="(T2,A,1X,I0,3(1X,ES20.12))") &
887 "SKALA_GPW| Native atom force", iatom, native_skala_atom_force(:, iatom)
888 END DO
889 END IF
890 END IF
891 cpassert(ASSOCIATED(force))
892 cpassert(ASSOCIATED(atomic_kind_set))
893 CALL get_atomic_kind_set(atomic_kind_set, atom_of_kind=atom_of_kind, kind_of=kind_of)
894 DO iatom = 1, natom
895 ikind = kind_of(iatom)
896 atom_a = atom_of_kind(iatom)
897 force(ikind)%rho_elec(:, atom_a) = force(ikind)%rho_elec(:, atom_a) + &
898 native_skala_atom_force(:, iatom)
899 END DO
900 DEALLOCATE (atom_of_kind, kind_of, native_skala_atom_force)
901 ELSE
902 CALL qs_vxc_create(ks_env=ks_env, rho_struct=rho_struct, xc_section=xc_section, &
903 vxc_rho=v_rspace_new, vxc_tau=v_tau_rspace, exc=energy%exc, &
904 edisp=edisp, dispersion_env=qs_env%dispersion_env, &
905 just_energy=just_energy_xc, qs_env_external=qs_env, &
906 native_gapw_composite_override=native_gapw_composite_reference, &
907 native_skala_defer_to_atom_composite= &
908 (native_gapw_atom_composite_reference .OR. &
909 native_direct_valence_atom_composite))
910 IF (native_gapw_composite_reference .AND. .NOT. native_gapw_composite_direct_ao .AND. &
911 ASSOCIATED(v_rspace_new) .AND. ASSOCIATED(v_tau_rspace)) THEN
912 CALL integrate_gapw_composite_vxc_gspace( &
913 qs_env, auxbas_pw_pool, v_rspace_new, v_tau_rspace, &
914 one_center_contraction=native_skala_composite_contraction, &
915 one_center_rho_contraction=native_skala_composite_rho_contraction, &
916 one_center_tau_contraction=native_skala_composite_tau_contraction)
917 IF (native_grid_diagnostics .AND. para_env%mepos == 0) THEN
918 output_unit = cp_logger_get_default_io_unit()
919 IF (output_unit > 0) THEN
920 WRITE (unit=output_unit, fmt="(T2,A,1X,ES20.10)") &
921 "SKALA_GPW| Composite-direction one-center VXC contraction", &
922 native_skala_composite_contraction
923 WRITE (unit=output_unit, fmt="(T2,A,1X,ES20.10)") &
924 "SKALA_GPW| Composite-direction one-center rho contraction", &
925 native_skala_composite_rho_contraction
926 WRITE (unit=output_unit, fmt="(T2,A,1X,ES20.10)") &
927 "SKALA_GPW| Composite-direction one-center tau contraction", &
928 native_skala_composite_tau_contraction
929 END IF
930 END IF
931 END IF
932 END IF
933 IF (native_skala_restore_exc) energy%exc = native_skala_exc_scf
934 IF (native_direct_valence_atom_composite) THEN
935 cpassert(ASSOCIATED(v_rspace_new))
936 cpassert(ASSOCIATED(v_tau_rspace))
937 CALL calculate_vxc_atom( &
938 qs_env, just_energy_xc, energy%exc1, xc_section_external=xc_section, &
939 calculate_forces=calculate_forces, composite_vxc_rho=v_rspace_new, &
940 composite_vxc_tau=v_tau_rspace, direct_valence_atom_grid=.true.)
941 energy%exc = 0.0_dp
942 ELSE IF ((gapw .OR. gapw_xc) .AND. .NOT. native_gapw_composite_reference) THEN
943 IF (native_gapw_atom_composite_reference) THEN
944 cpassert(ASSOCIATED(v_rspace_new))
945 cpassert(ASSOCIATED(v_tau_rspace))
946 CALL calculate_vxc_atom( &
947 qs_env, just_energy_xc, energy%exc1, xc_section_external=xc_section, &
948 calculate_forces=calculate_forces, composite_vxc_rho=v_rspace_new, &
949 composite_vxc_tau=v_tau_rspace, atom_composite_grid=.true.)
950 energy%exc = 0.0_dp
951 ELSE
952 CALL calculate_vxc_atom(qs_env, just_energy_xc, energy%exc1, &
953 xc_section_external=xc_section, &
954 calculate_forces=calculate_forces)
955 END IF
956 END IF
957 IF (edisp /= 0.0_dp) energy%dispersion = edisp
958 IF (qs_env%requires_matrix_vxc .AND. ASSOCIATED(v_rspace_new)) THEN
959 CALL compute_matrix_vxc(qs_env=qs_env, v_rspace=v_rspace_new, &
960 matrix_vxc=matrix_vxc, &
961 gapw_full_basis=native_gapw_composite_direct_ao)
962 CALL set_ks_env(ks_env, matrix_vxc_kp=matrix_vxc)
963 END IF
964 ELSE
965 use_gauxc_matrix = .true.
966 CALL apply_gauxc(qs_env, xc_section, calculate_forces)
967 IF (gapw_xc .OR. (gapw .AND. gauxc_gapw_has_paw_pseudopotentials(qs_kind_set))) THEN
968 CALL calculate_vxc_atom(qs_env, just_energy_xc, energy%exc1, &
969 xc_section_external=xc_section, &
970 calculate_forces=calculate_forces)
971 END IF
972 END IF
973 ELSE
974 CALL qs_vxc_create(ks_env=ks_env, rho_struct=rho_struct, xc_section=xc_section, &
975 vxc_rho=v_rspace_new, vxc_tau=v_tau_rspace, exc=energy%exc, &
976 edisp=edisp, dispersion_env=qs_env%dispersion_env, &
977 just_energy=just_energy_xc)
978 IF (edisp /= 0.0_dp) energy%dispersion = edisp
979 IF (qs_env%requires_matrix_vxc .AND. ASSOCIATED(v_rspace_new)) THEN
980 CALL compute_matrix_vxc(qs_env=qs_env, v_rspace=v_rspace_new, matrix_vxc=matrix_vxc)
981 CALL set_ks_env(ks_env, matrix_vxc_kp=matrix_vxc)
982 END IF
983
984 IF (gapw .OR. gapw_xc) THEN
985 CALL calculate_vxc_atom(qs_env, just_energy_xc, energy%exc1, &
986 xc_section_external=xc_section, &
987 calculate_forces=calculate_forces)
988 END IF
989 END IF
990 END IF
991
992 IF (gapw .AND. dft_control%qs_control%cdft) THEN
993 ALLOCATE (cdft_gapw_values(SIZE(cdft_control%group)))
994 IF (cdft_control%atomic_charges) THEN
995 ALLOCATE (cdft_charge_correction(natom, nspins), &
996 cdft_electronic_charge(cdft_control%natoms, nspins))
997 CALL gapw_cdft_one_center(qs_env, just_energy, calculate_forces, &
998 cdft_gapw_values, cdft_charge_correction)
999 DO ispin = 1, nspins
1000 DO iatom = 1, cdft_control%natoms
1001 cdft_electronic_charge(iatom, ispin) = &
1002 pw_integral_ab(cdft_control%charge(iatom), rho_r(ispin), local_only=.true.)
1003 END DO
1004 END DO
1005 CALL para_env%sum(cdft_electronic_charge)
1006 DO ispin = 1, nspins
1007 DO iatom = 1, cdft_control%natoms
1008 cdft_electronic_charge(iatom, ispin) = &
1009 cdft_electronic_charge(iatom, ispin) + &
1010 cdft_charge_correction(cdft_control%atoms(iatom), ispin)
1011 END DO
1012 END DO
1013 ELSE
1014 CALL gapw_cdft_one_center(qs_env, just_energy, calculate_forces, cdft_gapw_values)
1015 END IF
1016 cdft_control%value = cdft_control%value + cdft_gapw_values
1017 energy%cdft = energy%cdft + dot_product(cdft_control%strength, cdft_gapw_values)
1018 IF (cdft_control%atomic_charges) THEN
1019 CALL cdft_constraint_print(qs_env, cdft_electronic_charge)
1020 DEALLOCATE (cdft_charge_correction, cdft_electronic_charge)
1021 ELSE
1022 CALL cdft_constraint_print(qs_env, cdft_electronic_charge)
1023 END IF
1024 DEALLOCATE (cdft_gapw_values)
1025 END IF
1026
1027 IF (dft_control%mtlr_dft_with_perturbation .AND. .NOT. just_energy) THEN
1028 IF (do_adiabatic_rescaling .OR. use_gauxc_matrix) THEN
1029 cpabort("MTLR requires an XC potential on the real-space grid.")
1030 END IF
1031 IF (.NOT. ASSOCIATED(matrix_vhxc)) THEN
1032 ALLOCATE (matrix_vhxc(nspins))
1033 DO ispin = 1, nspins
1034 NULLIFY (matrix_vhxc(ispin)%matrix)
1035 ALLOCATE (matrix_vhxc(ispin)%matrix)
1036 CALL dbcsr_create(matrix_vhxc(ispin)%matrix, &
1037 template=ks_matrix(1, 1)%matrix)
1038 CALL cp_dbcsr_alloc_block_from_nbl(matrix_vhxc(ispin)%matrix, sab_orb)
1039 CALL dbcsr_set(matrix_vhxc(ispin)%matrix, 0.0_dp)
1040 END DO
1041 CALL set_ks_env(ks_env, matrix_vhxc=matrix_vhxc)
1042 ELSE
1043 cpassert(SIZE(matrix_vhxc) == nspins)
1044 DO ispin = 1, nspins
1045 cpassert(ASSOCIATED(matrix_vhxc(ispin)%matrix))
1046 END DO
1047 END IF
1048 DO ispin = 1, nspins
1049 CALL auxbas_pw_pool%create_pw(v_hxc_rspace(ispin))
1050 CALL pw_zero(v_hxc_rspace(ispin))
1051 CALL pw_axpy(v_hartree_rspace, v_hxc_rspace(ispin))
1052 IF (ASSOCIATED(v_rspace_new)) THEN
1053 CALL pw_axpy(v_rspace_new(ispin), &
1054 v_hxc_rspace(ispin), &
1055 v_rspace_new(ispin)%pw_grid%dvol)
1056 END IF
1057 CALL dbcsr_set(matrix_vhxc(ispin)%matrix, 0.0_dp)
1058 CALL integrate_v_rspace(v_hxc_rspace(ispin), &
1059 hmat=matrix_vhxc(ispin), &
1060 qs_env=qs_env, &
1061 calculate_forces=.false.)
1062 CALL auxbas_pw_pool%give_back_pw(v_hxc_rspace(ispin))
1063 END DO
1064 END IF
1065
1066 ! set hartree and xc potentials for use in Harris method
1067 IF (qs_env%harris_method) THEN
1068 CALL get_qs_env(qs_env, harris_env=harris_env)
1069 CALL harris_set_potentials(harris_env, v_hartree_rspace, v_rspace_new)
1070 END IF
1071
1072 NULLIFY (rho_struct)
1073 IF (use_virial .AND. calculate_forces) THEN
1074 virial%pv_exc = virial%pv_exc - virial%pv_xc
1075 virial%pv_virial = virial%pv_virial - virial%pv_xc
1076 END IF
1077
1078 ! *** Add Hartree-Fock contribution if required ***
1079 hfx_sections => section_vals_get_subs_vals(xc_section, "HF")
1080 CALL section_vals_get(hfx_sections, explicit=do_hfx)
1081
1082 ace_active = .false.
1083 ace_rebuild_frequency = 1
1084
1085 IF (do_hfx) THEN
1086 ace_section => section_vals_get_subs_vals(hfx_sections, "ACE")
1087 IF (ASSOCIATED(ace_section)) THEN
1088 CALL section_vals_val_get(ace_section, "ACTIVE", l_val=ace_active)
1089 CALL section_vals_val_get(ace_section, "REBUILD_FREQUENCY", i_val=ace_rebuild_frequency)
1090 END IF
1091 END IF
1092
1093 IF (do_hfx) THEN
1094 IF (dokp) THEN
1095 IF (ace_active) THEN
1096 cpabort("ACE-HFX for k-points is not implemented yet")
1097 ELSE
1098 CALL hfx_ks_matrix_kp(qs_env, ks_matrix, energy, calculate_forces)
1099 END IF
1100
1101 ELSE
1102 ! ext_xc_section may contain a hfx section
1103 IF (ace_active) THEN
1104 CALL hfx_ace_ks_matrix(qs_env, ks_matrix, rho, energy, calculate_forces, &
1105 just_energy, v_rspace_new, v_tau_rspace, &
1106 ace_rebuild_frequency, ext_xc_section=xc_section)
1107 ELSE
1108 CALL hfx_ks_matrix(qs_env, ks_matrix, rho, energy, calculate_forces, &
1109 just_energy, v_rspace_new, v_tau_rspace, ext_xc_section=xc_section)
1110 END IF
1111 END IF
1112 END IF !do_hfx
1113
1114 IF (do_ppl .AND. calculate_forces) THEN
1115 cpassert(.NOT. gapw)
1116 DO ispin = 1, nspins
1117 CALL integrate_ppl_rspace(rho_r(ispin), qs_env)
1118 END DO
1119 END IF
1120
1121 ! The atom-composite evaluator differentiates its atom-centered NLCC field directly.
1122 IF (ASSOCIATED(rho_nlcc) .AND. calculate_forces .AND. &
1123 .NOT. native_gapw_atom_composite_reference .AND. &
1124 .NOT. native_direct_valence_atom_composite) THEN
1125 DO ispin = 1, nspins
1126 CALL integrate_rho_nlcc(v_rspace_new(ispin), qs_env)
1127 IF (dft_control%do_admm) CALL integrate_rho_nlcc(v_rspace_new_aux_fit(ispin), qs_env)
1128 END DO
1129 END IF
1130
1131 ! calculate KG correction
1132 IF (dft_control%qs_control%do_kg .AND. just_energy) THEN
1133
1134 cpassert(nimages == 1)
1135 ksmat => ks_matrix(:, 1)
1136 CALL kg_ekin_subset(qs_env, ksmat, ekin_mol, calculate_forces, do_kernel=.false.)
1137
1138 ! subtract kg corr from the total energy
1139 energy%exc = energy%exc - ekin_mol
1140
1141 END IF
1142
1143 ! *** Single atom contributions ***
1144 IF (.NOT. just_energy) THEN
1145 IF (calculate_forces) THEN
1146 ! Getting nuclear force contribution from the core charge density
1147 IF ((poisson_env%parameters%solver == pw_poisson_implicit) .AND. &
1148 (poisson_env%parameters%dielectric_params%dielec_core_correction)) THEN
1149 block
1150 TYPE(pw_r3d_rs_type) :: v_minus_veps
1151 CALL auxbas_pw_pool%create_pw(v_minus_veps)
1152 CALL pw_copy(v_hartree_rspace, v_minus_veps)
1153 CALL pw_axpy(poisson_env%implicit_env%v_eps, v_minus_veps, -v_hartree_rspace%pw_grid%dvol)
1154 CALL integrate_v_core_rspace(v_minus_veps, qs_env)
1155 CALL auxbas_pw_pool%give_back_pw(v_minus_veps)
1156 END block
1157 ELSE
1158 CALL integrate_v_core_rspace(v_hartree_rspace, qs_env)
1159 END IF
1160 ! SCCS with core fill: the dielectric function depends on rho_elec + rho_fill(R),
1161 ! which yields an additional nuclear force contribution from v_sccs. The fill
1162 ! Gaussians enter integrate_v_core_rspace with the sign convention of rho_core
1163 ! (-ccore*exp(-calpha*r**2)), hence the negated potential
1164 IF (dft_control%do_sccs) THEN
1165 IF (dft_control%sccs_control%core_fill) THEN
1166 block
1167 REAL(kind=dp), DIMENSION(:), ALLOCATABLE :: calpha, ccore
1168 TYPE(pw_r3d_rs_type) :: v_minus_vsccs
1169 CALL sccs_core_fill_coefficients(qs_env, calpha, ccore)
1170 CALL auxbas_pw_pool%create_pw(v_minus_vsccs)
1171 CALL pw_copy(v_sccs_rspace, v_minus_vsccs)
1172 CALL pw_scale(v_minus_vsccs, -1.0_dp)
1173 CALL integrate_v_core_rspace(v_minus_vsccs, qs_env, calpha=calpha, ccore=ccore)
1174 CALL auxbas_pw_pool%give_back_pw(v_minus_vsccs)
1175 DEALLOCATE (calpha, ccore)
1176 END block
1177 END IF
1178 END IF
1179 END IF
1180
1181 IF (.NOT. do_hfx) THEN
1182 ! Initialize the Kohn-Sham matrix with the core Hamiltonian matrix
1183 ! (sets ks sparsity equal to matrix_h sparsity)
1184 DO ispin = 1, nspins
1185 DO img = 1, nimages
1186 CALL dbcsr_get_info(ks_matrix(ispin, img)%matrix, name=name) ! keep the name
1187 CALL dbcsr_copy(ks_matrix(ispin, img)%matrix, matrix_h(1, img)%matrix, name=name)
1188 END DO
1189 END DO
1190 ! imaginary part if required
1191 IF (qs_env%run_rtp) THEN
1192 IF (dft_control%rtp_control%velocity_gauge) THEN
1193 cpassert(ASSOCIATED(matrix_h_im))
1194 cpassert(ASSOCIATED(ks_matrix_im))
1195 DO ispin = 1, nspins
1196 DO img = 1, nimages
1197 CALL dbcsr_get_info(ks_matrix_im(ispin, img)%matrix, name=name) ! keep the name
1198 CALL dbcsr_copy(ks_matrix_im(ispin, img)%matrix, matrix_h_im(1, img)%matrix, name=name)
1199 END DO
1200 END DO
1201 END IF
1202 END IF
1203 END IF
1204
1205 IF (use_virial .AND. calculate_forces) THEN
1206 pv_loc = virial%pv_virial
1207 END IF
1208 ! sum up potentials and integrate
1209 ! Pointing my_rho to the density matrix rho_ao
1210 my_rho => rho_ao
1211
1212 CALL sum_up_and_integrate(qs_env, ks_matrix, rho, my_rho, vppl_rspace, &
1213 v_rspace_new, v_rspace_new_aux_fit, v_tau_rspace, v_tau_rspace_aux_fit, &
1214 v_sic_rspace, v_spin_ddapc_rest_r, v_sccs_rspace, v_rspace_embed, &
1215 cdft_control, calculate_forces)
1216
1217 IF (use_gauxc_matrix) THEN
1218 CALL get_qs_env(qs_env=qs_env, matrix_vxc_kp=matrix_vxc)
1219 cpassert(ASSOCIATED(matrix_vxc))
1220 DO ispin = 1, nspins
1221 DO img = 1, nimages
1222 CALL dbcsr_add(ks_matrix(ispin, img)%matrix, matrix_vxc(ispin, img)%matrix, &
1223 1.0_dp, 1.0_dp)
1224 END DO
1225 END DO
1226 END IF
1227
1228 IF (gapw .OR. gapw_xc) THEN
1229 IF (calculate_forces) THEN
1230 IF (gapw_xc) THEN
1231 CALL get_qs_env(qs_env=qs_env, rho_xc=rho_struct)
1232 ELSE
1233 CALL get_qs_env(qs_env=qs_env, rho=rho_struct)
1234 END IF
1235 NULLIFY (rho1)
1236 IF (dft_control%use_gauxc .AND. (gapw .OR. gapw_xc) .AND. &
1237 .NOT. native_skala_evaluator) THEN
1238 gauxc_model_none = .false.
1239 gauxc_section => get_gauxc_section(xc_section)
1240 IF (ASSOCIATED(gauxc_section)) THEN
1241 CALL section_vals_val_get(gauxc_section, "MODEL", c_val=gauxc_model_name)
1242 gauxc_model_name = adjustl(gauxc_model_name)
1243 CALL uppercase(gauxc_model_name)
1244 gauxc_model_none = (trim(gauxc_model_name) == "" .OR. &
1245 trim(gauxc_model_name) == "NONE")
1246 END IF
1247 IF (gauxc_model_none .AND. &
1248 (gapw_xc .OR. gauxc_gapw_has_paw_pseudopotentials(qs_kind_set))) THEN
1249 CALL accint_weight_force(qs_env, rho_struct, rho1, 0, xc_section)
1250 END IF
1251 ELSE
1252 CALL accint_weight_force(qs_env, rho_struct, rho1, 0, xc_section)
1253 END IF
1254 !
1255 IF (dft_control%do_admm) THEN
1256 CALL get_qs_env(qs_env, admm_env=admm_env)
1257 xc_section => admm_env%xc_section_aux
1258 CALL get_admm_env(admm_env, rho_aux_fit=rho_struct)
1259 vscale = 1.0_dp
1260 IF (admm_env%do_admmp) THEN
1261 vscale = admm_env%gsi(1)**2
1262 ELSE IF (admm_env%do_admms) THEN
1263 vscale = admm_env%gsi(1)**(2.0_dp/3.0_dp)
1264 END IF
1265 CALL accint_weight_force(qs_env, rho_struct, rho1, 0, xc_section, force_scale=vscale)
1266 END IF
1267 END IF
1268 END IF
1269
1270 IF (use_virial .AND. calculate_forces) THEN
1271 virial%pv_ehartree = virial%pv_ehartree + (virial%pv_virial - pv_loc)
1272 END IF
1273 IF (dft_control%qs_control%do_kg) THEN
1274 cpassert(nimages == 1)
1275 ksmat => ks_matrix(:, 1)
1276
1277 IF (use_virial .AND. calculate_forces) THEN
1278 pv_loc = virial%pv_virial
1279 END IF
1280
1281 CALL kg_ekin_subset(qs_env, ksmat, ekin_mol, calculate_forces, do_kernel=.false.)
1282 ! subtract kg corr from the total energy
1283 energy%exc = energy%exc - ekin_mol
1284
1285 ! virial corrections
1286 IF (use_virial .AND. calculate_forces) THEN
1287
1288 ! Integral contribution
1289 virial%pv_ehartree = virial%pv_ehartree + (virial%pv_virial - pv_loc)
1290
1291 ! GGA contribution
1292 virial%pv_exc = virial%pv_exc + virial%pv_xc
1293 virial%pv_virial = virial%pv_virial + virial%pv_xc
1294 virial%pv_xc = 0.0_dp
1295 END IF
1296 END IF
1297
1298 ELSE
1299 ! Atom-composite XC also creates potential buffers for energy-only calls.
1300 ! These calls skip sum_up_and_integrate, which normally returns the buffers.
1301 IF (ASSOCIATED(v_rspace_new)) THEN
1302 DO ispin = 1, SIZE(v_rspace_new)
1303 CALL auxbas_pw_pool%give_back_pw(v_rspace_new(ispin))
1304 END DO
1305 DEALLOCATE (v_rspace_new)
1306 END IF
1307 IF (ASSOCIATED(v_tau_rspace)) THEN
1308 DO ispin = 1, SIZE(v_tau_rspace)
1309 CALL auxbas_pw_pool%give_back_pw(v_tau_rspace(ispin))
1310 END DO
1311 DEALLOCATE (v_tau_rspace)
1312 END IF
1313 IF (do_hfx) THEN
1314 IF (.false.) THEN
1315 cpwarn("KS matrix no longer correct. Check possible problems with property calculations!")
1316 END IF
1317 END IF
1318 END IF ! .NOT. just energy
1319 IF (dft_control%qs_control%ddapc_explicit_potential) THEN
1320 CALL auxbas_pw_pool%give_back_pw(v_spin_ddapc_rest_r)
1321 DEALLOCATE (v_spin_ddapc_rest_r)
1322 END IF
1323
1324 IF (calculate_forces .AND. dft_control%qs_control%cdft) THEN
1325 IF (.NOT. cdft_control%transfer_pot) THEN
1326 DO iatom = 1, SIZE(cdft_control%group)
1327 CALL auxbas_pw_pool%give_back_pw(cdft_control%group(iatom)%weight)
1328 DEALLOCATE (cdft_control%group(iatom)%weight)
1329 END DO
1330 IF (cdft_control%atomic_charges) THEN
1331 DO iatom = 1, cdft_control%natoms
1332 CALL auxbas_pw_pool%give_back_pw(cdft_control%charge(iatom))
1333 END DO
1334 DEALLOCATE (cdft_control%charge)
1335 END IF
1336 IF (cdft_control%type == outer_scf_becke_constraint .AND. &
1337 cdft_control%becke_control%cavity_confine) THEN
1338 IF (.NOT. ASSOCIATED(cdft_control%becke_control%cavity_mat)) THEN
1339 CALL auxbas_pw_pool%give_back_pw(cdft_control%becke_control%cavity)
1340 ELSE
1341 DEALLOCATE (cdft_control%becke_control%cavity_mat)
1342 END IF
1343 ELSE IF (cdft_control%type == outer_scf_hirshfeld_constraint) THEN
1344 IF (ASSOCIATED(cdft_control%hirshfeld_control%hirshfeld_env%fnorm)) THEN
1345 CALL auxbas_pw_pool%give_back_pw(cdft_control%hirshfeld_control%hirshfeld_env%fnorm)
1346 END IF
1347 END IF
1348 IF (ASSOCIATED(cdft_control%charges_fragment)) DEALLOCATE (cdft_control%charges_fragment)
1349 cdft_control%save_pot = .false.
1350 cdft_control%need_pot = .true.
1351 cdft_control%external_control = .false.
1352 END IF
1353 END IF
1354
1355 IF (dft_control%do_sccs) THEN
1356 CALL auxbas_pw_pool%give_back_pw(v_sccs_rspace)
1357 DEALLOCATE (v_sccs_rspace)
1358 END IF
1359
1360 IF (gapw) THEN
1361 IF (dft_control%apply_external_potential) THEN
1362 ! Integrals of the Hartree potential with g0_soft
1363 CALL qmmm_modify_hartree_pot(v_hartree=v_hartree_rspace, &
1364 v_qmmm=vee, scale=-1.0_dp)
1365 END IF
1366 CALL integrate_vhg0_rspace(qs_env, v_hartree_rspace, para_env, calculate_forces)
1367 ! Place Vh_1c_gg_integrals after integrate_vhg0_rspace for CNEO calculations
1368 ! because vhg0 integral is needed to build the complete nuclear equation
1369 CALL get_qs_env(qs_env, ecoul_1c=ecoul_1c, local_rho_set=local_rho_set)
1370 CALL vh_1c_gg_integrals(qs_env, energy%hartree_1c, ecoul_1c, local_rho_set, para_env, tddft=.false., &
1371 core_2nd=.false.)
1372 ! CNEO quantum nuclear core energy (kinetic + Z*erfc(r)/r potential from classical nuclei)
1373 energy%core_cneo = 0.0_dp
1374 IF (ASSOCIATED(local_rho_set%rhoz_cneo_set)) THEN
1375 DO iatom = 1, SIZE(local_rho_set%rhoz_cneo_set)
1376 energy%core_cneo = energy%core_cneo + local_rho_set%rhoz_cneo_set(iatom)%e_core
1377 END DO
1378 END IF
1379 END IF
1380
1381 IF (gapw .OR. gapw_xc) THEN
1382 ! Single atom contributions in the KS matrix ***
1383 CALL update_ks_atom(qs_env, ks_matrix, rho_ao, calculate_forces)
1384 IF (dft_control%do_admm) THEN
1385 !Single atom contribution to the AUX matrices
1386 !Note: also update ks_aux_fit matrix in case of rtp
1387 CALL admm_update_ks_atom(qs_env, calculate_forces)
1388 END IF
1389 END IF
1390
1391 !Calculation of Mulliken restraint, if requested
1392 CALL qs_ks_mulliken_restraint(energy, dft_control, just_energy, para_env, &
1393 ks_matrix, matrix_s, rho, mulliken_order_p)
1394
1395 ! Add DFT+U contribution, if requested
1396 IF (dft_control%dft_plus_u) THEN
1397 IF (just_energy) THEN
1398 CALL plus_u(qs_env=qs_env)
1399 ELSE
1400 CALL plus_u(qs_env=qs_env, matrix_h=ks_matrix)
1401 END IF
1402 ELSE
1403 energy%dft_plus_u = 0.0_dp
1404 END IF
1405
1406 ! At this point the ks matrix should be up to date, filter it if requested
1407 DO ispin = 1, nspins
1408 DO img = 1, nimages
1409 CALL dbcsr_filter(ks_matrix(ispin, img)%matrix, &
1410 dft_control%qs_control%eps_filter_matrix)
1411 END DO
1412 END DO
1413
1414 !** merge the auxiliary KS matrix and the primary one
1415 IF (dft_control%do_admm_mo) THEN
1416 IF (qs_env%run_rtp) THEN
1417 CALL rtp_admm_merge_ks_matrix(qs_env)
1418 ELSE
1419 CALL admm_mo_merge_ks_matrix(qs_env)
1420 END IF
1421 ELSE IF (dft_control%do_admm_dm) THEN
1422 CALL admm_dm_merge_ks_matrix(qs_env)
1423 END IF
1424
1425 ! External field (nonperiodic case)
1426 CALL qs_efield_local_operator(qs_env, just_energy, calculate_forces)
1427
1428 ! Right now we can compute the orbital derivative here, as it depends currently only on the available
1429 ! Kohn-Sham matrix. This might change in the future, in which case more pieces might need to be assembled
1430 ! from this routine, notice that this part of the calculation in not linear scaling
1431 ! right now this operation is only non-trivial because of occupation numbers and the restricted keyword
1432 IF (qs_env%requires_mo_derivs .AND. .NOT. just_energy .AND. .NOT. qs_env%run_rtp) THEN
1433 CALL get_qs_env(qs_env, mo_derivs=mo_derivs)
1434 cpassert(nimages == 1)
1435 ksmat => ks_matrix(:, 1)
1436 CALL calc_mo_derivatives(qs_env, ksmat, mo_derivs)
1437 END IF
1438
1439 ! ADMM overlap forces
1440 IF (calculate_forces .AND. dft_control%do_admm) THEN
1441 IF (dokp) THEN
1442 CALL calc_admm_ovlp_forces_kp(qs_env)
1443 ELSE
1444 CALL calc_admm_ovlp_forces(qs_env)
1445 END IF
1446 END IF
1447
1448 ! deal with low spin roks
1449 CALL low_spin_roks(energy, qs_env, dft_control, do_hfx, just_energy, &
1450 calculate_forces, auxbas_pw_pool)
1451
1452 ! deal with sic on explicit orbitals
1453 CALL sic_explicit_orbitals(energy, qs_env, dft_control, poisson_env, just_energy, &
1454 calculate_forces, auxbas_pw_pool)
1455
1456 ! Periodic external field
1457 CALL qs_efield_berry_phase(qs_env, just_energy, calculate_forces)
1458
1459 ! adds s2_restraint energy and orbital derivatives
1460 CALL qs_ks_s2_restraint(dft_control, qs_env, matrix_s, &
1461 energy, calculate_forces, just_energy)
1462
1463 IF (do_ppl) THEN
1464 ! update core energy for grid based local pseudopotential
1465 ecore_ppl = 0._dp
1466 DO ispin = 1, nspins
1467 ecore_ppl = ecore_ppl + pw_integral_ab(vppl_rspace, rho_r(ispin))
1468 END DO
1469 energy%core = energy%core + ecore_ppl
1470 END IF
1471
1472 IF (lrigpw) THEN
1473 ! update core energy for ppl_ri method
1474 CALL get_qs_env(qs_env, lri_env=lri_env, lri_density=lri_density)
1475 IF (lri_env%ppl_ri) THEN
1476 ecore_ppl = 0._dp
1477 DO ispin = 1, nspins
1478 lri_v_int => lri_density%lri_coefs(ispin)%lri_kinds
1479 CALL v_int_ppl_energy(qs_env, lri_v_int, ecore_ppl)
1480 END DO
1481 energy%core = energy%core + ecore_ppl
1482 END IF
1483 END IF
1484
1485 ! Sum all energy terms to obtain the total energy
1486 IF (native_skala_restore_exc) THEN
1487 energy%total = native_skala_total_scf
1488 IF (abnormal_value(energy%total)) THEN
1489 CALL cp_abort(__location__, &
1490 "SCF energy restored by native Skala is an abnormal value (NaN/Inf).")
1491 END IF
1492 ELSE
1493 CALL check_sum_energies(energy)
1494 END IF
1495
1496 ! Print detailed energy
1497 IF (my_print) THEN
1498 CALL print_detailed_energy(qs_env, dft_control, input, energy, mulliken_order_p)
1499 END IF
1500
1501 CALL timestop(handle)
1502
1503 END SUBROUTINE qs_ks_build_kohn_sham_matrix
1504
1505! **************************************************************************************************
1506!> \brief ...
1507!> \param rho_tot_gspace ...
1508!> \param qs_env ...
1509!> \param rho ...
1510!> \param skip_nuclear_density ...
1511! **************************************************************************************************
1512 SUBROUTINE calc_rho_tot_gspace(rho_tot_gspace, qs_env, rho, skip_nuclear_density)
1513 TYPE(pw_c1d_gs_type), INTENT(INOUT) :: rho_tot_gspace
1514 TYPE(qs_environment_type), POINTER :: qs_env
1515 TYPE(qs_rho_type), POINTER :: rho
1516 LOGICAL, INTENT(IN), OPTIONAL :: skip_nuclear_density
1517
1518 INTEGER :: ispin
1519 LOGICAL :: my_skip
1520 TYPE(dft_control_type), POINTER :: dft_control
1521 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g
1522 TYPE(pw_c1d_gs_type), POINTER :: rho0_s_gs, rho_core, rhoz_cneo_s_gs
1523 TYPE(qs_charges_type), POINTER :: qs_charges
1524
1525 my_skip = .false.
1526 IF (PRESENT(skip_nuclear_density)) my_skip = skip_nuclear_density
1527
1528 CALL qs_rho_get(rho, rho_g=rho_g)
1529 CALL get_qs_env(qs_env=qs_env, dft_control=dft_control)
1530
1531 IF (.NOT. my_skip) THEN
1532 NULLIFY (rho_core)
1533 CALL get_qs_env(qs_env=qs_env, rho_core=rho_core)
1534 IF (dft_control%qs_control%gapw) THEN
1535 NULLIFY (rho0_s_gs, rhoz_cneo_s_gs)
1536 CALL get_qs_env(qs_env=qs_env, rho0_s_gs=rho0_s_gs, rhoz_cneo_s_gs=rhoz_cneo_s_gs)
1537 cpassert(ASSOCIATED(rho0_s_gs))
1538 CALL pw_copy(rho0_s_gs, rho_tot_gspace)
1539 IF (ASSOCIATED(rhoz_cneo_s_gs)) THEN
1540 CALL pw_axpy(rhoz_cneo_s_gs, rho_tot_gspace)
1541 END IF
1542 IF (dft_control%qs_control%gapw_control%nopaw_as_gpw) THEN
1543 CALL pw_axpy(rho_core, rho_tot_gspace)
1544 END IF
1545 ELSE
1546 CALL pw_copy(rho_core, rho_tot_gspace)
1547 END IF
1548 DO ispin = 1, dft_control%nspins
1549 CALL pw_axpy(rho_g(ispin), rho_tot_gspace)
1550 END DO
1551 CALL get_qs_env(qs_env=qs_env, qs_charges=qs_charges)
1552 qs_charges%total_rho_gspace = pw_integrate_function(rho_tot_gspace, isign=-1)
1553 ELSE
1554 DO ispin = 1, dft_control%nspins
1555 CALL pw_axpy(rho_g(ispin), rho_tot_gspace)
1556 END DO
1557 END IF
1558
1559 END SUBROUTINE calc_rho_tot_gspace
1560
1561! **************************************************************************************************
1562!> \brief compute MO derivatives
1563!> \param qs_env the qs_env to update
1564!> \param ks_matrix ...
1565!> \param mo_derivs ...
1566!> \par History
1567!> 01.2014 created, transferred from qs_ks_build_kohn_sham_matrix in
1568!> separate subroutine
1569!> \author Dorothea Golze
1570! **************************************************************************************************
1571 SUBROUTINE calc_mo_derivatives(qs_env, ks_matrix, mo_derivs)
1572 TYPE(qs_environment_type), POINTER :: qs_env
1573 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_matrix, mo_derivs
1574
1575 INTEGER :: ispin
1576 LOGICAL :: uniform_occupation
1577 REAL(kind=dp), DIMENSION(:), POINTER :: occupation_numbers
1578 TYPE(cp_fm_type), POINTER :: mo_coeff
1579 TYPE(dbcsr_type) :: mo_derivs2_tmp1, mo_derivs2_tmp2
1580 TYPE(dbcsr_type), POINTER :: mo_coeff_b
1581 TYPE(dft_control_type), POINTER :: dft_control
1582 TYPE(mo_set_type), DIMENSION(:), POINTER :: mo_array
1583
1584 NULLIFY (dft_control, mo_array, mo_coeff, mo_coeff_b, occupation_numbers)
1585
1586 CALL get_qs_env(qs_env, &
1587 dft_control=dft_control, &
1588 mos=mo_array)
1589
1590 DO ispin = 1, SIZE(mo_derivs)
1591
1592 CALL get_mo_set(mo_set=mo_array(ispin), mo_coeff=mo_coeff, &
1593 mo_coeff_b=mo_coeff_b, occupation_numbers=occupation_numbers)
1594 CALL dbcsr_multiply('n', 'n', 1.0_dp, ks_matrix(ispin)%matrix, mo_coeff_b, &
1595 0.0_dp, mo_derivs(ispin)%matrix)
1596
1597 IF (dft_control%restricted) THEN
1598 ! only the first mo_set are actual variables, but we still need both
1599 cpassert(ispin == 1)
1600 cpassert(SIZE(mo_array) == 2)
1601 ! use a temporary array with the same size as the first spin for the second spin
1602
1603 ! uniform_occupation is needed for this case, otherwise we can not
1604 ! reconstruct things in ot, since we irreversibly sum
1605 CALL get_mo_set(mo_set=mo_array(1), uniform_occupation=uniform_occupation)
1606 cpassert(uniform_occupation)
1607 CALL get_mo_set(mo_set=mo_array(2), uniform_occupation=uniform_occupation)
1608 cpassert(uniform_occupation)
1609
1610 ! The beta-spin might have fewer orbitals than alpa-spin...
1611 ! create temporary matrices with beta_nmo columns
1612 CALL get_mo_set(mo_set=mo_array(2), mo_coeff_b=mo_coeff_b)
1613 CALL dbcsr_create(mo_derivs2_tmp1, template=mo_coeff_b)
1614
1615 ! calculate beta derivatives
1616 CALL dbcsr_multiply('n', 'n', 1.0_dp, ks_matrix(2)%matrix, mo_coeff_b, 0.0_dp, mo_derivs2_tmp1)
1617
1618 ! create larger matrix with alpha_nmo columns
1619 CALL dbcsr_create(mo_derivs2_tmp2, template=mo_derivs(1)%matrix)
1620 CALL dbcsr_set(mo_derivs2_tmp2, 0.0_dp)
1621
1622 ! copy into larger matrix, fills the first beta_nmo columns
1623 CALL dbcsr_copy_columns_hack(mo_derivs2_tmp2, mo_derivs2_tmp1, &
1624 mo_array(2)%nmo, 1, 1, &
1625 para_env=mo_array(1)%mo_coeff%matrix_struct%para_env, &
1626 blacs_env=mo_array(1)%mo_coeff%matrix_struct%context)
1627
1628 ! add beta contribution to alpa mo_derivs
1629 CALL dbcsr_add(mo_derivs(1)%matrix, mo_derivs2_tmp2, 1.0_dp, 1.0_dp)
1630 CALL dbcsr_release(mo_derivs2_tmp1)
1631 CALL dbcsr_release(mo_derivs2_tmp2)
1632 END IF
1633 END DO
1634
1635 IF (dft_control%do_admm_mo) THEN
1636 CALL calc_admm_mo_derivatives(qs_env, mo_derivs)
1637 END IF
1638
1639 END SUBROUTINE calc_mo_derivatives
1640
1641! **************************************************************************************************
1642!> \brief updates the Kohn Sham matrix of the given qs_env (facility method)
1643!> \param qs_env the qs_env to update
1644!> \param calculate_forces if true calculate the quantities needed
1645!> to calculate the forces. Defaults to false.
1646!> \param just_energy if true updates the energies but not the
1647!> ks matrix. Defaults to false
1648!> \param print_active ...
1649!> \par History
1650!> 4.2002 created [fawzi]
1651!> 8.2014 kpoints [JGH]
1652!> 10.2014 refractored [Ole Schuett]
1653!> \author Fawzi Mohamed
1654! **************************************************************************************************
1655 SUBROUTINE qs_ks_update_qs_env(qs_env, calculate_forces, just_energy, &
1656 print_active)
1657 TYPE(qs_environment_type), POINTER :: qs_env
1658 LOGICAL, INTENT(IN), OPTIONAL :: calculate_forces, just_energy, &
1659 print_active
1660
1661 CHARACTER(LEN=*), PARAMETER :: routinen = 'qs_ks_update_qs_env'
1662
1663 INTEGER :: handle, unit_nr
1664 LOGICAL :: c_forces, do_rebuild, energy_only, &
1665 forces_up_to_date, potential_changed, &
1666 rho_changed, s_mstruct_changed
1667 TYPE(qs_ks_env_type), POINTER :: ks_env
1668
1669 NULLIFY (ks_env)
1670 unit_nr = cp_logger_get_default_io_unit()
1671
1672 c_forces = .false.
1673 energy_only = .false.
1674 IF (PRESENT(just_energy)) energy_only = just_energy
1675 IF (PRESENT(calculate_forces)) c_forces = calculate_forces
1676
1677 IF (c_forces) THEN
1678 CALL timeset(routinen//'_forces', handle)
1679 ELSE
1680 CALL timeset(routinen, handle)
1681 END IF
1682
1683 cpassert(ASSOCIATED(qs_env))
1684
1685 CALL get_qs_env(qs_env, &
1686 ks_env=ks_env, &
1687 rho_changed=rho_changed, &
1688 s_mstruct_changed=s_mstruct_changed, &
1689 potential_changed=potential_changed, &
1690 forces_up_to_date=forces_up_to_date)
1691
1692 do_rebuild = .false.
1693 do_rebuild = do_rebuild .OR. rho_changed
1694 do_rebuild = do_rebuild .OR. s_mstruct_changed
1695 do_rebuild = do_rebuild .OR. potential_changed
1696 do_rebuild = do_rebuild .OR. (c_forces .AND. .NOT. forces_up_to_date)
1697
1698 IF (do_rebuild) THEN
1699 CALL evaluate_core_matrix_traces(qs_env)
1700
1701 ! the ks matrix will be rebuilt so this is fine now
1702 CALL set_ks_env(ks_env, potential_changed=.false.)
1703
1704 CALL rebuild_ks_matrix(qs_env, &
1705 calculate_forces=c_forces, &
1706 just_energy=energy_only, &
1707 print_active=print_active)
1708
1709 IF (.NOT. energy_only) THEN
1710 CALL set_ks_env(ks_env, &
1711 rho_changed=.false., &
1712 s_mstruct_changed=.false., &
1713 forces_up_to_date=forces_up_to_date .OR. c_forces)
1714 END IF
1715 END IF
1716
1717 CALL timestop(handle)
1718
1719 END SUBROUTINE qs_ks_update_qs_env
1720
1721! **************************************************************************************************
1722!> \brief Calculates the traces of the core matrices and the density matrix.
1723!> \param qs_env ...
1724!> \param rho_ao_ext ...
1725!> \author Ole Schuett
1726! **************************************************************************************************
1727 SUBROUTINE evaluate_core_matrix_traces(qs_env, rho_ao_ext)
1728 TYPE(qs_environment_type), POINTER :: qs_env
1729 TYPE(dbcsr_p_type), DIMENSION(:, :), OPTIONAL, &
1730 POINTER :: rho_ao_ext
1731
1732 CHARACTER(LEN=*), PARAMETER :: routinen = 'evaluate_core_matrix_traces'
1733
1734 INTEGER :: handle
1735 REAL(kind=dp) :: energy_core_im
1736 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrixkp_h, matrixkp_t, rho_ao_kp
1737 TYPE(dft_control_type), POINTER :: dft_control
1738 TYPE(qs_energy_type), POINTER :: energy
1739 TYPE(qs_rho_type), POINTER :: rho
1740
1741 CALL timeset(routinen, handle)
1742 NULLIFY (energy, rho, dft_control, rho_ao_kp, matrixkp_t, matrixkp_h)
1743
1744 CALL get_qs_env(qs_env, &
1745 rho=rho, &
1746 energy=energy, &
1747 dft_control=dft_control, &
1748 kinetic_kp=matrixkp_t, &
1749 matrix_h_kp=matrixkp_h)
1750
1751 IF (PRESENT(rho_ao_ext)) THEN
1752 rho_ao_kp => rho_ao_ext
1753 ELSE
1754 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
1755 END IF
1756
1757 CALL calculate_ptrace(matrixkp_h, rho_ao_kp, energy%core, dft_control%nspins)
1758
1759 ! Add the imaginary part in the RTP case
1760 IF (qs_env%run_rtp) THEN
1761 IF (dft_control%rtp_control%velocity_gauge) THEN
1762 CALL get_qs_env(qs_env, matrix_h_im_kp=matrixkp_h)
1763 CALL qs_rho_get(rho, rho_ao_im_kp=rho_ao_kp)
1764 CALL calculate_ptrace(matrixkp_h, rho_ao_kp, energy_core_im, dft_control%nspins)
1765 energy%core = energy%core - energy_core_im
1766 END IF
1767 END IF
1768
1769 ! kinetic energy
1770 IF (ASSOCIATED(matrixkp_t)) THEN
1771 CALL calculate_ptrace(matrixkp_t, rho_ao_kp, energy%kinetic, dft_control%nspins)
1772 END IF
1773
1774 CALL timestop(handle)
1775 END SUBROUTINE evaluate_core_matrix_traces
1776
1777! **************************************************************************************************
1778!> \brief Constructs a new Khon-Sham matrix
1779!> \param qs_env ...
1780!> \param calculate_forces ...
1781!> \param just_energy ...
1782!> \param print_active ...
1783!> \author Ole Schuett
1784! **************************************************************************************************
1785 SUBROUTINE rebuild_ks_matrix(qs_env, calculate_forces, just_energy, print_active)
1786 TYPE(qs_environment_type), POINTER :: qs_env
1787 LOGICAL, INTENT(IN) :: calculate_forces, just_energy
1788 LOGICAL, INTENT(IN), OPTIONAL :: print_active
1789
1790 CHARACTER(LEN=*), PARAMETER :: routinen = 'rebuild_ks_matrix'
1791
1792 INTEGER :: handle
1793 TYPE(dft_control_type), POINTER :: dft_control
1794 TYPE(qs_scf_env_type), POINTER :: scf_env
1795
1796 CALL timeset(routinen, handle)
1797 NULLIFY (dft_control, scf_env)
1798
1799 CALL get_qs_env(qs_env, dft_control=dft_control, scf_env=scf_env)
1800 IF (.NOT. just_energy .AND. ASSOCIATED(scf_env)) scf_env%ot_ks_valid = .false.
1801
1802 IF (dft_control%qs_control%semi_empirical) THEN
1803 CALL build_se_fock_matrix(qs_env, &
1804 calculate_forces=calculate_forces, &
1805 just_energy=just_energy)
1806
1807 ELSE IF (dft_control%qs_control%dftb) THEN
1808 CALL build_dftb_ks_matrix(qs_env, &
1809 calculate_forces=calculate_forces, &
1810 just_energy=just_energy)
1811
1812 ELSE IF (dft_control%qs_control%xtb) THEN
1813 IF (dft_control%qs_control%xtb_control%do_tblite) THEN
1814 CALL build_tblite_ks_matrix(qs_env, &
1815 calculate_forces=calculate_forces, &
1816 just_energy=just_energy)
1817 ELSE
1818 CALL build_xtb_ks_matrix(qs_env, &
1819 calculate_forces=calculate_forces, &
1820 just_energy=just_energy)
1821 END IF
1822 ELSE
1823 CALL qs_ks_build_kohn_sham_matrix(qs_env, &
1824 calculate_forces=calculate_forces, &
1825 just_energy=just_energy, &
1826 print_active=print_active)
1827 END IF
1828
1829 CALL timestop(handle)
1830
1831 END SUBROUTINE rebuild_ks_matrix
1832
1833! **************************************************************************************************
1834!> \brief Allocate ks_matrix if necessary, take current overlap matrix as template
1835!> \param qs_env ...
1836!> \param is_complex ...
1837!> \par History
1838!> refactoring 04.03.2011 [MI]
1839!> \author
1840! **************************************************************************************************
1841
1842 SUBROUTINE qs_ks_allocate_basics(qs_env, is_complex)
1843 TYPE(qs_environment_type), POINTER :: qs_env
1844 LOGICAL, INTENT(in) :: is_complex
1845
1846 CHARACTER(LEN=default_string_length) :: headline
1847 INTEGER :: ic, ispin, nimages, nspins
1848 LOGICAL :: do_kpoints
1849 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s_kp, matrixkp_im_ks, matrixkp_ks
1850 TYPE(dbcsr_type), POINTER :: refmatrix
1851 TYPE(dft_control_type), POINTER :: dft_control
1852 TYPE(kpoint_type), POINTER :: kpoints
1853 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
1854 POINTER :: sab_orb
1855 TYPE(qs_ks_env_type), POINTER :: ks_env
1856
1857 NULLIFY (dft_control, ks_env, matrix_s_kp, sab_orb, matrixkp_ks, refmatrix, matrixkp_im_ks, kpoints)
1858
1859 CALL get_qs_env(qs_env, &
1860 dft_control=dft_control, &
1861 matrix_s_kp=matrix_s_kp, &
1862 ks_env=ks_env, &
1863 kpoints=kpoints, &
1864 do_kpoints=do_kpoints, &
1865 matrix_ks_kp=matrixkp_ks, &
1866 matrix_ks_im_kp=matrixkp_im_ks)
1867
1868 IF (do_kpoints) THEN
1869 CALL get_kpoint_info(kpoints, sab_nl=sab_orb)
1870 ELSE
1871 CALL get_qs_env(qs_env, sab_orb=sab_orb)
1872 END IF
1873
1874 nspins = dft_control%nspins
1875 nimages = dft_control%nimages
1876
1877 IF (.NOT. ASSOCIATED(matrixkp_ks)) THEN
1878 CALL dbcsr_allocate_matrix_set(matrixkp_ks, nspins, nimages)
1879 refmatrix => matrix_s_kp(1, 1)%matrix
1880 DO ispin = 1, nspins
1881 DO ic = 1, nimages
1882 IF (nspins > 1) THEN
1883 IF (ispin == 1) THEN
1884 headline = "KOHN-SHAM MATRIX FOR ALPHA SPIN"
1885 ELSE
1886 headline = "KOHN-SHAM MATRIX FOR BETA SPIN"
1887 END IF
1888 ELSE
1889 headline = "KOHN-SHAM MATRIX"
1890 END IF
1891 ALLOCATE (matrixkp_ks(ispin, ic)%matrix)
1892 CALL dbcsr_create(matrix=matrixkp_ks(ispin, ic)%matrix, template=refmatrix, &
1893 name=trim(headline), matrix_type=dbcsr_type_symmetric)
1894 CALL cp_dbcsr_alloc_block_from_nbl(matrixkp_ks(ispin, ic)%matrix, sab_orb)
1895 CALL dbcsr_set(matrixkp_ks(ispin, ic)%matrix, 0.0_dp)
1896 END DO
1897 END DO
1898 CALL set_ks_env(ks_env, matrix_ks_kp=matrixkp_ks)
1899 END IF
1900
1901 IF (is_complex) THEN
1902 IF (.NOT. ASSOCIATED(matrixkp_im_ks)) THEN
1903 cpassert(nspins == SIZE(matrixkp_ks, 1))
1904 cpassert(nimages == SIZE(matrixkp_ks, 2))
1905 CALL dbcsr_allocate_matrix_set(matrixkp_im_ks, nspins, nimages)
1906 DO ispin = 1, nspins
1907 DO ic = 1, nimages
1908 IF (nspins > 1) THEN
1909 IF (ispin == 1) THEN
1910 headline = "IMAGINARY KOHN-SHAM MATRIX FOR ALPHA SPIN"
1911 ELSE
1912 headline = "IMAGINARY KOHN-SHAM MATRIX FOR BETA SPIN"
1913 END IF
1914 ELSE
1915 headline = "IMAGINARY KOHN-SHAM MATRIX"
1916 END IF
1917 ALLOCATE (matrixkp_im_ks(ispin, ic)%matrix)
1918 refmatrix => matrixkp_ks(ispin, ic)%matrix ! base on real part, but anti-symmetric
1919 CALL dbcsr_create(matrix=matrixkp_im_ks(ispin, ic)%matrix, template=refmatrix, &
1920 name=trim(headline), matrix_type=dbcsr_type_antisymmetric)
1921 CALL cp_dbcsr_alloc_block_from_nbl(matrixkp_im_ks(ispin, ic)%matrix, sab_orb)
1922 CALL dbcsr_set(matrixkp_im_ks(ispin, ic)%matrix, 0.0_dp)
1923 END DO
1924 END DO
1925 CALL set_ks_env(ks_env, matrix_ks_im_kp=matrixkp_im_ks)
1926 END IF
1927 END IF
1928
1929 END SUBROUTINE qs_ks_allocate_basics
1930
1931END 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:96
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:63
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:93
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:284
admm_methods::admm_mo_merge_ks_matrix
subroutine, public admm_mo_merge_ks_matrix(qs_env)
...
Definition admm_methods.F:729
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:666
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:2731
admm_methods::admm_mo_calc_rho_aux
subroutine, public admm_mo_calc_rho_aux(qs_env)
...
Definition admm_methods.F:148
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:2690
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:2645
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:216
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:763
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:107
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:134
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:212
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:1143
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:965
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:1497
input_constants::do_ppl_grid
integer, parameter, public do_ppl_grid
Definition input_constants.F:306
input_constants::outer_scf_becke_constraint
integer, parameter, public outer_scf_becke_constraint
Definition input_constants.F:785
input_constants::outer_scf_hirshfeld_constraint
integer, parameter, public outer_scf_hirshfeld_constraint
Definition input_constants.F:785
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:613
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:161
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:27
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:454
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:921
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:544
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:580
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:1786
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:1728
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:1657
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:1843
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:1513
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:206
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:1109
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:2107
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:168
qs_ks_utils::check_sum_energies
subroutine, public check_sum_energies(energy)
Check each term of the energy and sum to total.
Definition qs_ks_utils.F:1042
qs_ks_utils::compute_matrix_vxc
subroutine, public compute_matrix_vxc(qs_env, v_rspace, matrix_vxc, gapw_full_basis)
Integrate the scalar XC potential into spin/image-resolved AO matrices. Gamma-only calculations have ...
Definition qs_ks_utils.F:1433
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:1516
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:1257
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:1994
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:923
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:627
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, cmo_coeff)
Get the components of a MO set data structure.
Definition qs_mo_types.F:440
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:344
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:134
qs_sccs::sccs_core_fill_coefficients
subroutine, public sccs_core_fill_coefficients(qs_env, calpha, ccore, output_unit)
Exponents and coefficients of the SCCS core fill Gaussians per atomic kind, such that the fill densit...
Definition qs_sccs.F:1569
qs_scf_types
module that contains the definitions of the scf types
Definition qs_scf_types.F:14
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:2610
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:229
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:120
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:464
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:84
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:361
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:260
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:281
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:230
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:137
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:3061
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:205
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:181
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:118
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:439
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:410
xc_gauxc_functional::apply_gauxc
subroutine, public apply_gauxc(qs_env, xc_section, calculate_forces, rho_ao_external, exc_external, matrix_vxc_external)
Evaluate molecular GauXC, optionally for an explicit configuration density.
Definition xc_gauxc_functional.F:1022
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:786
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:116
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:196
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:774
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:218
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:223
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:66
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:53
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
qs_scf_types::qs_scf_env_type
Definition qs_scf_types.F:120
virial_types::virial_type
Definition virial_types.F:26