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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 gce_methods, ONLY: planar_averaged_v_hartree_3d,&
55 planar_counter_charge
56 USE hartree_local_methods, ONLY: vh_1c_gg_integrals
57 USE hartree_local_types, ONLY: ecoul_1center_type
58 USE hfx_ace_methods, ONLY: hfx_ace_ks_matrix
59 USE hfx_admm_utils, ONLY: hfx_admm_init,&
60 hfx_ks_matrix,&
61 hfx_ks_matrix_kp
62 USE input_constants, ONLY: do_ppl_grid,&
63 outer_scf_becke_constraint,&
64 outer_scf_hirshfeld_constraint,&
65 smeagol_runtype_emtransport
66 USE input_section_types, ONLY: section_vals_get,&
67 section_vals_get_subs_vals,&
68 section_vals_type,&
69 section_vals_val_get
70 USE kg_correction, ONLY: kg_ekin_subset
71 USE kinds, ONLY: default_string_length,&
72 dp
73 USE kpoint_types, ONLY: get_kpoint_info,&
74 kpoint_type
75 USE lri_environment_methods, ONLY: v_int_ppl_energy
76 USE lri_environment_types, ONLY: lri_density_type,&
77 lri_environment_type,&
78 lri_kind_type
79 USE mathlib, ONLY: abnormal_value
80 USE message_passing, ONLY: mp_para_env_type
81 USE particle_types, ONLY: particle_type
82 USE pw_env_types, ONLY: pw_env_get,&
83 pw_env_type
84 USE pw_methods, ONLY: pw_axpy,&
85 pw_copy,&
86 pw_integral_ab,&
87 pw_integrate_function,&
88 pw_scale,&
89 pw_transfer,&
90 pw_zero
91 USE pw_poisson_methods, ONLY: pw_poisson_solve
92 USE pw_poisson_types, ONLY: pw_poisson_implicit,&
93 pw_poisson_type
94 USE pw_pool_types, ONLY: pw_pool_type
95 USE pw_types, ONLY: pw_c1d_gs_type,&
96 pw_r3d_rs_type
97 USE qmmm_image_charge, ONLY: add_image_pot_to_hartree_pot,&
98 calculate_image_pot,&
99 integrate_potential_devga_rspace
100 USE qs_cdft_types, ONLY: cdft_control_type
101 USE qs_charges_types, ONLY: qs_charges_type
102 USE qs_core_energies, ONLY: calculate_ptrace
103 USE qs_dftb_matrices, ONLY: build_dftb_ks_matrix
104 USE qs_efield_berry, ONLY: qs_efield_berry_phase
105 USE qs_efield_local, ONLY: qs_efield_local_operator
106 USE qs_energy_types, ONLY: qs_energy_type
107 USE qs_environment_types, ONLY: get_qs_env,&
108 qs_environment_type
109 USE qs_force_types, ONLY: qs_force_type
110 USE qs_gapw_densities, ONLY: prepare_gapw_den
111 USE qs_harris_types, ONLY: harris_type
112 USE qs_harris_utils, ONLY: harris_set_potentials
113 USE qs_integrate_potential, ONLY: integrate_ppl_rspace,&
114 integrate_rho_nlcc,&
115 integrate_v_core_rspace
116 USE qs_kind_types, ONLY: qs_kind_type
117 USE qs_ks_apply_restraints, ONLY: qs_ks_cdft_constraint,&
118 qs_ks_mulliken_restraint,&
119 qs_ks_s2_restraint
120 USE qs_ks_atom, ONLY: update_ks_atom
121 USE qs_ks_qmmm_methods, ONLY: qmmm_calculate_energy,&
122 qmmm_modify_hartree_pot
123 USE qs_ks_types, ONLY: qs_ks_env_type,&
124 set_ks_env
125 USE qs_ks_utils, ONLY: &
126 calc_v_sic_rspace, calculate_zmp_potential, compute_matrix_vxc, compute_matrix_vxc_kp, &
127 get_embed_potential_energy, low_spin_roks, print_densities, print_detailed_energy, &
128 sic_explicit_orbitals, sum_up_and_integrate
129 USE qs_local_rho_types, ONLY: local_rho_type
130 USE qs_mo_types, ONLY: get_mo_set,&
131 mo_set_type
132 USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
133 USE qs_rho0_ggrid, ONLY: integrate_vhg0_rspace
134 USE qs_rho_types, ONLY: qs_rho_get,&
135 qs_rho_type
136 USE qs_sccs, ONLY: sccs
137 USE qs_vxc, ONLY: qs_vxc_create
138 USE qs_vxc_atom, ONLY: calculate_vxc_atom
139 USE rtp_admm_methods, ONLY: rtp_admm_calc_rho_aux,&
140 rtp_admm_merge_ks_matrix
141 USE se_fock_matrix, ONLY: build_se_fock_matrix
142 USE skala_gpw_functional, ONLY: ensure_native_skala_grid_scope,&
143 get_gauxc_section,&
144 xc_section_uses_native_skala_grid
145 USE smeagol_interface, ONLY: smeagol_shift_v_hartree
146 USE surface_dipole, ONLY: calc_dipsurf_potential
147 USE tblite_ks_matrix, ONLY: build_tblite_ks_matrix
148 USE virial_types, ONLY: virial_type
149 USE xc_gauxc_functional, ONLY: apply_gauxc,&
150 gauxc_gapw_has_paw_pseudopotentials
151 USE xtb_ks_matrix, ONLY: build_xtb_ks_matrix
152#include "./base/base_uses.f90"
153
154 IMPLICIT NONE
155
156 PRIVATE
157
158 LOGICAL, PARAMETER :: debug_this_module = .true.
159 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_ks_methods'
160
161 PUBLIC :: calc_rho_tot_gspace, qs_ks_update_qs_env, qs_ks_build_kohn_sham_matrix, &
162 qs_ks_allocate_basics, evaluate_core_matrix_traces, rebuild_ks_matrix
163
164CONTAINS
165
166! **************************************************************************************************
167!> \brief routine where the real calculations are made: the
168!> KS matrix is calculated
169!> \param qs_env the qs_env to update
170!> \param calculate_forces if true calculate the quantities needed
171!> to calculate the forces. Defaults to false.
172!> \param just_energy if true updates the energies but not the
173!> ks matrix. Defaults to false
174!> \param print_active ...
175!> \param ext_ks_matrix ...
176!> \param ext_xc_section ...
177!> \par History
178!> 06.2002 moved from qs_scf to qs_ks_methods, use of ks_env
179!> new did_change scheme [fawzi]
180!> 10.2002 introduced pools, uses updated rho as input, LSD [fawzi]
181!> 10.2004 build_kohn_sham matrix now also computes the derivatives
182!> of the total energy wrt to the MO coefs, if instructed to
183!> do so. This appears useful for orbital dependent functionals
184!> where the KS matrix alone (however this might be defined)
185!> does not contain the info to construct this derivative.
186!> \author Matthias Krack
187!> \note
188!> make rho, energy and qs_charges optional, defaulting
189!> to qs_env components?
190! **************************************************************************************************
191 SUBROUTINE qs_ks_build_kohn_sham_matrix(qs_env, calculate_forces, just_energy, &
192 print_active, ext_ks_matrix, ext_xc_section)
193 TYPE(qs_environment_type), POINTER :: qs_env
194 LOGICAL, INTENT(in) :: calculate_forces, just_energy
195 LOGICAL, INTENT(IN), OPTIONAL :: print_active
196 TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
197 POINTER :: ext_ks_matrix
198 TYPE(section_vals_type), OPTIONAL, POINTER :: ext_xc_section
199
200 CHARACTER(LEN=*), PARAMETER :: routinen = 'qs_ks_build_kohn_sham_matrix'
201
202 CHARACTER(len=default_string_length) :: name
203 INTEGER :: ace_rebuild_frequency, atom_a, handle, &
204 iatom, ikind, img, ispin, natom, &
205 nimages, nspins, output_unit
206 INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind, kind_of
207 LOGICAL :: ace_active, do_adiabatic_rescaling, do_ddapc, do_hfx, do_kpoints, do_ppl, dokp, &
208 gapw, gapw_xc, just_energy_xc, lrigpw, my_print, native_grid_diagnostics, &
209 native_grid_use_cuda, native_skala_restore_exc, rigpw, use_gauxc_matrix, use_virial
210 LOGICAL, SAVE :: native_grid_cpu_kpoints_warned = .false.
211 REAL(kind=dp) :: ecore_ppl, edisp, ee_ener, ekin_mol, &
212 mulliken_order_p, &
213 native_skala_exc_scf, &
214 native_skala_total_scf, vscale
215 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: native_skala_atom_force
216 REAL(kind=dp), DIMENSION(3, 3) :: h_stress, pv_loc
217 TYPE(admm_type), POINTER :: admm_env
218 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
219 TYPE(cdft_control_type), POINTER :: cdft_control
220 TYPE(cell_type), POINTER :: cell
221 TYPE(cp_logger_type), POINTER :: logger
222 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ksmat, matrix_vxc, mo_derivs
223 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: ks_matrix, ks_matrix_im, matrix_h, &
224 matrix_h_im, matrix_s, matrix_vxc_kp, &
225 my_rho, rho_ao
226 TYPE(dft_control_type), POINTER :: dft_control
227 TYPE(ecoul_1center_type), DIMENSION(:), POINTER :: ecoul_1c
228 TYPE(harris_type), POINTER :: harris_env
229 TYPE(kpoint_type), POINTER :: kpoints
230 TYPE(local_rho_type), POINTER :: local_rho_set
231 TYPE(lri_density_type), POINTER :: lri_density
232 TYPE(lri_environment_type), POINTER :: lri_env
233 TYPE(lri_kind_type), DIMENSION(:), POINTER :: lri_v_int
234 TYPE(mp_para_env_type), POINTER :: para_env
235 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
236 TYPE(pw_c1d_gs_type) :: rho_tot_gspace, v_hartree_gspace
237 TYPE(pw_c1d_gs_type), POINTER :: rho_core
238 TYPE(pw_env_type), POINTER :: pw_env
239 TYPE(pw_poisson_type), POINTER :: poisson_env
240 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
241 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r, v_rspace_embed, v_rspace_new, &
242 v_rspace_new_aux_fit, v_tau_rspace, &
243 v_tau_rspace_aux_fit
244 TYPE(pw_r3d_rs_type), POINTER :: rho0_s_rs, rho_nlcc, rhoz_cneo_s_rs, v_hartree_rspace, &
245 v_sccs_rspace, v_sic_rspace, v_spin_ddapc_rest_r, vee, vppl_rspace
246 TYPE(qs_energy_type), POINTER :: energy
247 TYPE(qs_force_type), DIMENSION(:), POINTER :: force
248 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
249 TYPE(qs_ks_env_type), POINTER :: ks_env
250 TYPE(qs_rho_type), POINTER :: rho, rho1, rho_struct, rho_xc
251 TYPE(section_vals_type), POINTER :: ace_section, &
252 adiabatic_rescaling_section, &
253 gauxc_section, hfx_sections, input, &
254 scf_section, xc_section
255 TYPE(virial_type), POINTER :: virial
256
257 CALL timeset(routinen, handle)
258 NULLIFY (admm_env, atomic_kind_set, cell, dft_control, force, logger, mo_derivs, my_rho, &
259 rho_struct, para_env, pw_env, virial, vppl_rspace, &
260 ace_section, &
261 adiabatic_rescaling_section, hfx_sections, input, scf_section, &
262 xc_section, gauxc_section, matrix_h, matrix_h_im, matrix_s, auxbas_pw_pool, poisson_env, &
263 v_rspace_new, v_rspace_new_aux_fit, v_tau_rspace, v_tau_rspace_aux_fit, matrix_vxc, &
264 matrix_vxc_kp, &
265 vee, rho_nlcc, ks_env, ks_matrix, ks_matrix_im, rho, energy, rho_xc, rho_r, rho_ao, &
266 rho_core, particle_set, qs_kind_set, kpoints)
267
268 cpassert(ASSOCIATED(qs_env))
269
270 logger => cp_get_default_logger()
271 my_print = .true.
272 IF (PRESENT(print_active)) my_print = print_active
273 use_gauxc_matrix = .false.
274 native_skala_restore_exc = .false.
275
276 CALL get_qs_env(qs_env, &
277 ks_env=ks_env, &
278 dft_control=dft_control, &
279 matrix_h_kp=matrix_h, &
280 matrix_h_im_kp=matrix_h_im, &
281 matrix_s_kp=matrix_s, &
282 matrix_ks_kp=ks_matrix, &
283 matrix_ks_im_kp=ks_matrix_im, &
284 matrix_vxc=matrix_vxc, &
285 matrix_vxc_kp=matrix_vxc_kp, &
286 pw_env=pw_env, &
287 cell=cell, &
288 atomic_kind_set=atomic_kind_set, &
289 para_env=para_env, &
290 input=input, &
291 virial=virial, &
292 v_hartree_rspace=v_hartree_rspace, &
293 vee=vee, &
294 rho_nlcc=rho_nlcc, &
295 rho=rho, &
296 rho_core=rho_core, &
297 rho_xc=rho_xc, &
298 energy=energy, &
299 force=force, &
300 kpoints=kpoints, &
301 do_kpoints=do_kpoints, &
302 particle_set=particle_set, &
303 qs_kind_set=qs_kind_set, &
304 natom=natom)
305
306 CALL qs_rho_get(rho, rho_r=rho_r, rho_ao_kp=rho_ao)
307
308 nimages = dft_control%nimages
309 nspins = dft_control%nspins
310
311 ! remap pointer to allow for non-kpoint external ks matrix
312 IF (PRESENT(ext_ks_matrix)) ks_matrix(1:nspins, 1:1) => ext_ks_matrix(1:nspins)
313
314 use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
315
316 adiabatic_rescaling_section => section_vals_get_subs_vals(input, "DFT%XC%ADIABATIC_RESCALING")
317 CALL section_vals_get(adiabatic_rescaling_section, explicit=do_adiabatic_rescaling)
318 just_energy_xc = just_energy
319 IF (do_adiabatic_rescaling) THEN
320 !! If we perform adiabatic rescaling, the xc potential has to be scaled by the xc- and
321 !! HFX-energy. Thus, let us first calculate the energy
322 just_energy_xc = .true.
323 END IF
324
325 cpassert(ASSOCIATED(matrix_h))
326 cpassert(ASSOCIATED(matrix_s))
327 cpassert(ASSOCIATED(rho))
328 cpassert(ASSOCIATED(pw_env))
329 cpassert(SIZE(ks_matrix, 1) > 0)
330 dokp = (nimages > 1)
331
332 ! Setup the possible usage of DDAPC charges
333 do_ddapc = dft_control%qs_control%ddapc_restraint .OR. &
334 qs_env%cp_ddapc_ewald%do_decoupling .OR. &
335 qs_env%cp_ddapc_ewald%do_qmmm_periodic_decpl .OR. &
336 qs_env%cp_ddapc_ewald%do_solvation
337
338 ! Check if LRIGPW is used
339 lrigpw = dft_control%qs_control%lrigpw
340 rigpw = dft_control%qs_control%rigpw
341 IF (rigpw) THEN
342 cpassert(nimages == 1)
343 END IF
344 IF (lrigpw .AND. rigpw) THEN
345 cpabort(" LRI and RI are not compatible")
346 END IF
347
348 ! Check for GAPW method : additional terms for local densities
349 gapw = dft_control%qs_control%gapw
350 gapw_xc = dft_control%qs_control%gapw_xc
351 IF (gapw_xc .AND. gapw) THEN
352 cpabort(" GAPW and GAPW_XC are not compatible")
353 END IF
354 IF ((gapw .AND. lrigpw) .OR. (gapw_xc .AND. lrigpw)) THEN
355 cpabort(" GAPW/GAPW_XC and LRIGPW are not compatible")
356 END IF
357 IF ((gapw .AND. rigpw) .OR. (gapw_xc .AND. rigpw)) THEN
358 cpabort(" GAPW/GAPW_XC and RIGPW are not compatible")
359 END IF
360
361 do_ppl = dft_control%qs_control%do_ppl_method == do_ppl_grid
362 IF (do_ppl) THEN
363 cpassert(.NOT. gapw)
364 CALL get_qs_env(qs_env=qs_env, vppl=vppl_rspace)
365 END IF
366
367 IF (gapw_xc) THEN
368 cpassert(ASSOCIATED(rho_xc))
369 END IF
370
371 ! gets the tmp grids
372 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, poisson_env=poisson_env)
373
374 IF (gapw .AND. (poisson_env%parameters%solver == pw_poisson_implicit)) THEN
375 cpabort("The implicit Poisson solver cannot be used in conjunction with GAPW.")
376 END IF
377
378 ! *** Prepare densities for gapw ***
379 IF (gapw .OR. gapw_xc) THEN
380 CALL prepare_gapw_den(qs_env, do_rho0=(.NOT. gapw_xc))
381 END IF
382
383 ! Calculate the Hartree potential
384 CALL auxbas_pw_pool%create_pw(v_hartree_gspace)
385 CALL auxbas_pw_pool%create_pw(rho_tot_gspace)
386
387 scf_section => section_vals_get_subs_vals(input, "DFT%SCF")
388 IF (btest(cp_print_key_should_output(logger%iter_info, scf_section, &
389 "PRINT%DETAILED_ENERGY"), &
390 cp_p_file) .AND. &
391 (.NOT. gapw) .AND. (.NOT. gapw_xc) .AND. &
392 (.NOT. (poisson_env%parameters%solver == pw_poisson_implicit))) THEN
393 CALL pw_zero(rho_tot_gspace)
394 CALL calc_rho_tot_gspace(rho_tot_gspace, qs_env, rho, skip_nuclear_density=.true.)
395 CALL pw_poisson_solve(poisson_env, rho_tot_gspace, energy%e_hartree, &
396 v_hartree_gspace)
397 CALL pw_zero(rho_tot_gspace)
398 CALL pw_zero(v_hartree_gspace)
399 END IF
400
401 ! Get the total density in g-space [ions + electrons]
402 CALL calc_rho_tot_gspace(rho_tot_gspace, qs_env, rho)
403
404 IF (qs_env%scf_control%gce%do_gce .AND. .NOT. dft_control%do_pcc) THEN
405 cpabort("GCE requires DFT%PLANAR_COUNTER_CHARGE to define the countercharge plane.")
406 END IF
407
408 ! Add the planar counter charge density
409 IF (dft_control%do_pcc) THEN
410 CALL planar_counter_charge(rho_tot_gspace, dft_control%pcc_control, auxbas_pw_pool)
411 END IF
412
413 IF (my_print) THEN
414 CALL print_densities(qs_env, rho)
415 END IF
416
417 IF (dft_control%do_sccs) THEN
418 ! Self-consistent continuum solvation (SCCS) model
419 NULLIFY (v_sccs_rspace)
420 ALLOCATE (v_sccs_rspace)
421 CALL auxbas_pw_pool%create_pw(v_sccs_rspace)
422
423 IF (poisson_env%parameters%solver == pw_poisson_implicit) THEN
424 cpabort("The implicit Poisson solver cannot be used together with SCCS.")
425 END IF
426
427 IF (use_virial .AND. calculate_forces) THEN
428 CALL sccs(qs_env, rho_tot_gspace, v_hartree_gspace, v_sccs_rspace, &
429 h_stress=h_stress)
430 virial%pv_ehartree = virial%pv_ehartree + h_stress/real(para_env%num_pe, dp)
431 virial%pv_virial = virial%pv_virial + h_stress/real(para_env%num_pe, dp)
432 ELSE
433 CALL sccs(qs_env, rho_tot_gspace, v_hartree_gspace, v_sccs_rspace)
434 END IF
435 ELSE
436 ! Getting the Hartree energy and Hartree potential. Also getting the stress tensor
437 ! from the Hartree term if needed. No nuclear force information here
438 IF (use_virial .AND. calculate_forces) THEN
439 h_stress(:, :) = 0.0_dp
440 CALL pw_poisson_solve(poisson_env, rho_tot_gspace, energy%hartree, &
441 v_hartree_gspace, h_stress=h_stress, &
442 rho_core=rho_core)
443 virial%pv_ehartree = virial%pv_ehartree + h_stress/real(para_env%num_pe, dp)
444 virial%pv_virial = virial%pv_virial + h_stress/real(para_env%num_pe, dp)
445 ELSE
446 CALL pw_poisson_solve(poisson_env, rho_tot_gspace, energy%hartree, &
447 v_hartree_gspace, rho_core=rho_core)
448 END IF
449 END IF
450
451 IF (dft_control%do_paep .OR. qs_env%scf_control%gce%do_gce) THEN
452 CALL pw_transfer(v_hartree_gspace, v_hartree_rspace)
453 CALL planar_averaged_v_hartree_3d(v_hartree_rspace, dft_control, qs_env%scf_control%gce%do_gce, &
454 qs_env%scf_control%gce%ref_esp, para_env)
455 END IF
456
457 ! In case decouple periodic images and/or apply restraints to charges
458 IF (do_ddapc) THEN
459 CALL qs_ks_ddapc(qs_env, auxbas_pw_pool, rho_tot_gspace, v_hartree_gspace, &
460 v_spin_ddapc_rest_r, energy, calculate_forces, ks_matrix, &
461 just_energy)
462 ELSE
463 dft_control%qs_control%ddapc_explicit_potential = .false.
464 dft_control%qs_control%ddapc_restraint_is_spin = .false.
465 IF (.NOT. just_energy) THEN
466 CALL pw_transfer(v_hartree_gspace, v_hartree_rspace)
467 CALL pw_scale(v_hartree_rspace, v_hartree_rspace%pw_grid%dvol)
468 END IF
469 END IF
470 CALL auxbas_pw_pool%give_back_pw(v_hartree_gspace)
471
472 IF (dft_control%correct_surf_dip) THEN
473 IF (dft_control%surf_dip_correct_switch) THEN
474 CALL calc_dipsurf_potential(qs_env, energy)
475 energy%hartree = energy%hartree + energy%surf_dipole
476 END IF
477 END IF
478
479 ! SIC
480 CALL calc_v_sic_rspace(v_sic_rspace, energy, qs_env, dft_control, rho, poisson_env, &
481 just_energy, calculate_forces, auxbas_pw_pool)
482
483 ! Check if CDFT constraint is needed
484 CALL qs_ks_cdft_constraint(qs_env, auxbas_pw_pool, calculate_forces, cdft_control)
485
486 ! Adds the External Potential if requested
487 IF (dft_control%apply_external_potential) THEN
488 ! Compute the energy due to the external potential
489 ee_ener = 0.0_dp
490 DO ispin = 1, nspins
491 ee_ener = ee_ener + pw_integral_ab(rho_r(ispin), vee)
492 END DO
493 IF (.NOT. just_energy) THEN
494 IF (gapw) THEN
495 CALL get_qs_env(qs_env=qs_env, &
496 rho0_s_rs=rho0_s_rs, &
497 rhoz_cneo_s_rs=rhoz_cneo_s_rs)
498 cpassert(ASSOCIATED(rho0_s_rs))
499 IF (ASSOCIATED(rhoz_cneo_s_rs)) THEN
500 CALL pw_axpy(rhoz_cneo_s_rs, rho0_s_rs)
501 END IF
502 ee_ener = ee_ener + pw_integral_ab(rho0_s_rs, vee)
503 IF (ASSOCIATED(rhoz_cneo_s_rs)) THEN
504 CALL pw_axpy(rhoz_cneo_s_rs, rho0_s_rs, -1.0_dp)
505 END IF
506 END IF
507 END IF
508 ! the sign accounts for the charge of the electrons
509 energy%ee = -ee_ener
510 END IF
511
512 ! Adds the QM/MM potential
513 IF (qs_env%qmmm) THEN
514 CALL qmmm_calculate_energy(qs_env=qs_env, &
515 rho=rho_r, &
516 v_qmmm=qs_env%ks_qmmm_env%v_qmmm_rspace, &
517 qmmm_energy=energy%qmmm_el)
518 IF (qs_env%qmmm_env_qm%image_charge) THEN
519 CALL calculate_image_pot(v_hartree_rspace=v_hartree_rspace, &
520 rho_hartree_gspace=rho_tot_gspace, &
521 energy=energy, &
522 qmmm_env=qs_env%qmmm_env_qm, &
523 qs_env=qs_env)
524 IF (.NOT. just_energy) THEN
525 CALL add_image_pot_to_hartree_pot(v_hartree=v_hartree_rspace, &
526 v_metal=qs_env%ks_qmmm_env%v_metal_rspace, &
527 qs_env=qs_env)
528 IF (calculate_forces) THEN
529 CALL integrate_potential_devga_rspace( &
530 potential=v_hartree_rspace, coeff=qs_env%image_coeff, &
531 forces=qs_env%qmmm_env_qm%image_charge_pot%image_forcesMM, &
532 qmmm_env=qs_env%qmmm_env_qm, qs_env=qs_env)
533 END IF
534 END IF
535 CALL qs_env%ks_qmmm_env%v_metal_rspace%release()
536 DEALLOCATE (qs_env%ks_qmmm_env%v_metal_rspace)
537 END IF
538 IF (.NOT. just_energy) THEN
539 CALL qmmm_modify_hartree_pot(v_hartree=v_hartree_rspace, &
540 v_qmmm=qs_env%ks_qmmm_env%v_qmmm_rspace, scale=1.0_dp)
541 END IF
542 END IF
543 CALL auxbas_pw_pool%give_back_pw(rho_tot_gspace)
544
545 ! SMEAGOL interface
546 IF (dft_control%smeagol_control%smeagol_enabled .AND. &
547 dft_control%smeagol_control%run_type == smeagol_runtype_emtransport) THEN
548 cpassert(ASSOCIATED(dft_control%smeagol_control%aux))
549 CALL smeagol_shift_v_hartree(v_hartree_rspace, cell, &
550 dft_control%smeagol_control%aux%HartreeLeadsLeft, &
551 dft_control%smeagol_control%aux%HartreeLeadsRight, &
552 dft_control%smeagol_control%aux%HartreeLeadsBottom, &
553 dft_control%smeagol_control%aux%VBias, &
554 dft_control%smeagol_control%aux%minL, &
555 dft_control%smeagol_control%aux%maxR, &
556 dft_control%smeagol_control%aux%isexplicit_maxR, &
557 dft_control%smeagol_control%aux%isexplicit_HartreeLeadsBottom)
558 END IF
559
560 ! calculate the density matrix for the fitted mo_coeffs
561 IF (dft_control%do_admm) THEN
562 IF (PRESENT(ext_xc_section)) THEN
563 CALL hfx_admm_init(qs_env, calculate_forces, ext_xc_section)
564 ELSE
565 CALL hfx_admm_init(qs_env, calculate_forces)
566 END IF
567
568 IF (dft_control%do_admm_mo) THEN
569 IF (qs_env%run_rtp) THEN
570 CALL rtp_admm_calc_rho_aux(qs_env)
571 ELSE
572 IF (dokp) THEN
573 CALL admm_mo_calc_rho_aux_kp(qs_env)
574 ELSE
575 CALL admm_mo_calc_rho_aux(qs_env)
576 END IF
577 END IF
578 ELSEIF (dft_control%do_admm_dm) THEN
579 CALL admm_dm_calc_rho_aux(qs_env)
580 END IF
581 END IF
582
583 ! only activate stress calculation if
584 IF (use_virial .AND. calculate_forces) virial%pv_calculate = .true.
585
586 ! *** calculate the xc potential on the pw density ***
587 ! *** associates v_rspace_new if the xc potential needs to be computed.
588 ! If we do wavefunction fitting, we need the vxc_potential in the auxiliary basis set
589 IF (dft_control%do_admm) THEN
590 CALL get_qs_env(qs_env, admm_env=admm_env)
591 xc_section => admm_env%xc_section_aux
592 CALL get_admm_env(admm_env, rho_aux_fit=rho_struct)
593
594 ! here we ignore a possible vdW section in admm_env%xc_section_aux
595 CALL qs_vxc_create(ks_env=ks_env, rho_struct=rho_struct, xc_section=xc_section, &
596 vxc_rho=v_rspace_new_aux_fit, vxc_tau=v_tau_rspace_aux_fit, exc=energy%exc_aux_fit, &
597 just_energy=just_energy_xc)
598
599 IF (admm_env%do_gapw) THEN
600 !compute the potential due to atomic densities
601 CALL calculate_vxc_atom(qs_env, energy_only=just_energy_xc, exc1=energy%exc1_aux_fit, &
602 kind_set_external=admm_env%admm_gapw_env%admm_kind_set, &
603 xc_section_external=xc_section, &
604 rho_atom_set_external=admm_env%admm_gapw_env%local_rho_set%rho_atom_set, &
605 calculate_forces=calculate_forces)
606
607 END IF
608
609 NULLIFY (rho_struct)
610
611 IF (use_virial .AND. calculate_forces) THEN
612 vscale = 1.0_dp
613 !Note: ADMMS and ADMMP stress tensor only for closed-shell calculations
614 IF (admm_env%do_admms) vscale = admm_env%gsi(1)**(2.0_dp/3.0_dp)
615 IF (admm_env%do_admmp) vscale = admm_env%gsi(1)**2
616 virial%pv_exc = virial%pv_exc - vscale*virial%pv_xc
617 virial%pv_virial = virial%pv_virial - vscale*virial%pv_xc
618 ! virial%pv_xc will be zeroed in the xc routines
619 END IF
620 xc_section => admm_env%xc_section_primary
621 ELSE
622 xc_section => section_vals_get_subs_vals(input, "DFT%XC")
623 ! build ks matrix with an xc section potentially different from the one defined in input
624 IF (PRESENT(ext_xc_section)) xc_section => ext_xc_section
625 END IF
626
627 IF (gapw_xc) THEN
628 CALL get_qs_env(qs_env=qs_env, rho_xc=rho_struct)
629 ELSE
630 CALL get_qs_env(qs_env=qs_env, rho=rho_struct)
631 END IF
632
633 ! zmp
634 IF (dft_control%apply_external_density .OR. dft_control%apply_external_vxc) THEN
635 energy%exc = 0.0_dp
636 CALL calculate_zmp_potential(qs_env, v_rspace_new, rho, exc=energy%exc)
637 ELSE
638 ! Embedding potential (runs regardless of XC method)
639 IF (dft_control%apply_embed_pot) THEN
640 NULLIFY (v_rspace_embed)
641 energy%embed_corr = 0.0_dp
642 CALL get_embed_potential_energy(qs_env, rho, v_rspace_embed, dft_control, &
643 energy%embed_corr, just_energy)
644 END IF
645
646 ! Everything else, either via GauXC or manual XC computation
647 IF (dft_control%use_gauxc) THEN
648 IF (xc_section_uses_native_skala_grid(xc_section)) THEN
649 CALL ensure_native_skala_grid_scope(xc_section)
650 IF ((.NOT. do_kpoints) .AND. nimages /= 1) THEN
651 CALL cp_abort(__location__, &
652 "Native SKALA grid evaluation supports multiple images only "// &
653 "for k-point calculations.")
654 END IF
655 IF (do_kpoints) THEN
656 cpassert(ASSOCIATED(kpoints))
657 gauxc_section => get_gauxc_section(xc_section)
658 cpassert(ASSOCIATED(gauxc_section))
659 CALL section_vals_val_get(gauxc_section, "NATIVE_GRID_USE_CUDA", l_val=native_grid_use_cuda)
660 IF (.NOT. native_grid_use_cuda) THEN
661 IF (para_env%mepos == 0 .AND. .NOT. native_grid_cpu_kpoints_warned) THEN
662 CALL cp_warn(__location__, &
663 "Native SKALA grid evaluation with k-points is using the CPU TorchScript "// &
664 "path. For CPU runs, preload libtorch_cpu.so before OpenBLAS if the "// &
665 "runtime library order is unstable; otherwise use NATIVE_GRID_USE_CUDA T.")
666 native_grid_cpu_kpoints_warned = .true.
667 END IF
668 END IF
669 END IF
670 IF (dft_control%roks) THEN
671 cpabort("Native SKALA grid evaluation does not support ROKS.")
672 END IF
673 IF (dft_control%do_admm) THEN
674 cpabort("Native SKALA grid evaluation does not support ADMM.")
675 END IF
676 ! Force-only rebuilds re-enter this path for derivatives and VXC only.
677 ! For analytical stress the XC volume term must stay consistent with
678 ! the rebuilt SKALA energy used by the autograd virial.
679 native_skala_restore_exc = calculate_forces .AND. .NOT. use_virial
680 IF (native_skala_restore_exc) THEN
681 native_skala_exc_scf = energy%exc
682 native_skala_total_scf = energy%total
683 END IF
684 IF (calculate_forces) THEN
685 ALLOCATE (native_skala_atom_force(3, natom))
686 CALL qs_vxc_create(ks_env=ks_env, rho_struct=rho_struct, xc_section=xc_section, &
687 vxc_rho=v_rspace_new, vxc_tau=v_tau_rspace, exc=energy%exc, &
688 edisp=edisp, dispersion_env=qs_env%dispersion_env, &
689 just_energy=just_energy_xc, &
690 native_skala_atom_force=native_skala_atom_force)
691 native_grid_diagnostics = .false.
692 gauxc_section => get_gauxc_section(xc_section)
693 IF (ASSOCIATED(gauxc_section)) THEN
694 CALL section_vals_val_get(gauxc_section, "NATIVE_GRID_DIAGNOSTICS", &
695 l_val=native_grid_diagnostics)
696 END IF
697 IF (native_grid_diagnostics .AND. para_env%mepos == 0) THEN
698 output_unit = cp_logger_get_default_io_unit()
699 IF (output_unit > 0) THEN
700 DO iatom = 1, natom
701 WRITE (unit=output_unit, fmt="(T2,A,1X,I0,3(1X,ES20.12))") &
702 "SKALA_GPW| Native atom force", iatom, native_skala_atom_force(:, iatom)
703 END DO
704 END IF
705 END IF
706 cpassert(ASSOCIATED(force))
707 cpassert(ASSOCIATED(atomic_kind_set))
708 CALL get_atomic_kind_set(atomic_kind_set, atom_of_kind=atom_of_kind, kind_of=kind_of)
709 DO iatom = 1, natom
710 ikind = kind_of(iatom)
711 atom_a = atom_of_kind(iatom)
712 force(ikind)%rho_elec(:, atom_a) = force(ikind)%rho_elec(:, atom_a) + &
713 native_skala_atom_force(:, iatom)
714 END DO
715 DEALLOCATE (atom_of_kind, kind_of, native_skala_atom_force)
716 ELSE
717 CALL qs_vxc_create(ks_env=ks_env, rho_struct=rho_struct, xc_section=xc_section, &
718 vxc_rho=v_rspace_new, vxc_tau=v_tau_rspace, exc=energy%exc, &
719 edisp=edisp, dispersion_env=qs_env%dispersion_env, &
720 just_energy=just_energy_xc)
721 END IF
722 IF (native_skala_restore_exc) energy%exc = native_skala_exc_scf
723 IF (gapw .OR. gapw_xc) THEN
724 CALL calculate_vxc_atom(qs_env, just_energy_xc, energy%exc1, &
725 xc_section_external=xc_section, &
726 calculate_forces=calculate_forces)
727 END IF
728 IF (edisp /= 0.0_dp) energy%dispersion = edisp
729 IF (qs_env%requires_matrix_vxc .AND. ASSOCIATED(v_rspace_new)) THEN
730 IF (do_kpoints) THEN
731 CALL compute_matrix_vxc_kp(qs_env=qs_env, v_rspace=v_rspace_new, matrix_vxc_kp=matrix_vxc_kp)
732 CALL set_ks_env(ks_env, matrix_vxc_kp=matrix_vxc_kp)
733 ELSE
734 CALL compute_matrix_vxc(qs_env=qs_env, v_rspace=v_rspace_new, matrix_vxc=matrix_vxc)
735 CALL set_ks_env(ks_env, matrix_vxc=matrix_vxc)
736 END IF
737 END IF
738 ELSE
739 use_gauxc_matrix = .true.
740 CALL apply_gauxc(qs_env, xc_section, calculate_forces)
741 IF (gapw_xc .OR. (gapw .AND. gauxc_gapw_has_paw_pseudopotentials(qs_kind_set))) THEN
742 CALL calculate_vxc_atom(qs_env, just_energy_xc, energy%exc1, &
743 xc_section_external=xc_section, &
744 calculate_forces=calculate_forces)
745 END IF
746 END IF
747 ELSE
748 CALL qs_vxc_create(ks_env=ks_env, rho_struct=rho_struct, xc_section=xc_section, &
749 vxc_rho=v_rspace_new, vxc_tau=v_tau_rspace, exc=energy%exc, &
750 edisp=edisp, dispersion_env=qs_env%dispersion_env, &
751 just_energy=just_energy_xc)
752 IF (edisp /= 0.0_dp) energy%dispersion = edisp
753 IF (qs_env%requires_matrix_vxc .AND. ASSOCIATED(v_rspace_new)) THEN
754 CALL compute_matrix_vxc(qs_env=qs_env, v_rspace=v_rspace_new, matrix_vxc=matrix_vxc)
755 CALL set_ks_env(ks_env, matrix_vxc=matrix_vxc)
756 END IF
757
758 IF (gapw .OR. gapw_xc) THEN
759 CALL calculate_vxc_atom(qs_env, just_energy_xc, energy%exc1, &
760 xc_section_external=xc_section, &
761 calculate_forces=calculate_forces)
762 END IF
763 END IF
764 END IF
765
766 ! set hartree and xc potentials for use in Harris method
767 IF (qs_env%harris_method) THEN
768 CALL get_qs_env(qs_env, harris_env=harris_env)
769 CALL harris_set_potentials(harris_env, v_hartree_rspace, v_rspace_new)
770 END IF
771
772 NULLIFY (rho_struct)
773 IF (use_virial .AND. calculate_forces) THEN
774 virial%pv_exc = virial%pv_exc - virial%pv_xc
775 virial%pv_virial = virial%pv_virial - virial%pv_xc
776 END IF
777
778 ! *** Add Hartree-Fock contribution if required ***
779 hfx_sections => section_vals_get_subs_vals(xc_section, "HF")
780 CALL section_vals_get(hfx_sections, explicit=do_hfx)
781
782 ace_active = .false.
783 ace_rebuild_frequency = 1
784
785 IF (do_hfx) THEN
786 ace_section => section_vals_get_subs_vals(hfx_sections, "ACE")
787 IF (ASSOCIATED(ace_section)) THEN
788 CALL section_vals_val_get(ace_section, "ACTIVE", l_val=ace_active)
789 CALL section_vals_val_get(ace_section, "REBUILD_FREQUENCY", i_val=ace_rebuild_frequency)
790 END IF
791 END IF
792
793 IF (do_hfx) THEN
794 IF (dokp) THEN
795 IF (ace_active) THEN
796 cpabort("ACE-HFX for k-points is not implemented yet")
797 ELSE
798 CALL hfx_ks_matrix_kp(qs_env, ks_matrix, energy, calculate_forces)
799 END IF
800
801 ELSE
802 ! ext_xc_section may contain a hfx section
803 IF (ace_active) THEN
804 CALL hfx_ace_ks_matrix(qs_env, ks_matrix, rho, energy, calculate_forces, &
805 just_energy, v_rspace_new, v_tau_rspace, &
806 ace_rebuild_frequency, ext_xc_section=xc_section)
807 ELSE
808 CALL hfx_ks_matrix(qs_env, ks_matrix, rho, energy, calculate_forces, &
809 just_energy, v_rspace_new, v_tau_rspace, ext_xc_section=xc_section)
810 END IF
811 END IF
812 END IF !do_hfx
813
814 IF (do_ppl .AND. calculate_forces) THEN
815 cpassert(.NOT. gapw)
816 DO ispin = 1, nspins
817 CALL integrate_ppl_rspace(rho_r(ispin), qs_env)
818 END DO
819 END IF
820
821 IF (ASSOCIATED(rho_nlcc) .AND. calculate_forces) THEN
822 DO ispin = 1, nspins
823 CALL integrate_rho_nlcc(v_rspace_new(ispin), qs_env)
824 IF (dft_control%do_admm) CALL integrate_rho_nlcc(v_rspace_new_aux_fit(ispin), qs_env)
825 END DO
826 END IF
827
828 ! calculate KG correction
829 IF (dft_control%qs_control%do_kg .AND. just_energy) THEN
830
831 cpassert(nimages == 1)
832 ksmat => ks_matrix(:, 1)
833 CALL kg_ekin_subset(qs_env, ksmat, ekin_mol, calculate_forces, do_kernel=.false.)
834
835 ! subtract kg corr from the total energy
836 energy%exc = energy%exc - ekin_mol
837
838 END IF
839
840 ! *** Single atom contributions ***
841 IF (.NOT. just_energy) THEN
842 IF (calculate_forces) THEN
843 ! Getting nuclear force contribution from the core charge density
844 IF ((poisson_env%parameters%solver == pw_poisson_implicit) .AND. &
845 (poisson_env%parameters%dielectric_params%dielec_core_correction)) THEN
846 block
847 TYPE(pw_r3d_rs_type) :: v_minus_veps
848 CALL auxbas_pw_pool%create_pw(v_minus_veps)
849 CALL pw_copy(v_hartree_rspace, v_minus_veps)
850 CALL pw_axpy(poisson_env%implicit_env%v_eps, v_minus_veps, -v_hartree_rspace%pw_grid%dvol)
851 CALL integrate_v_core_rspace(v_minus_veps, qs_env)
852 CALL auxbas_pw_pool%give_back_pw(v_minus_veps)
853 END block
854 ELSE
855 CALL integrate_v_core_rspace(v_hartree_rspace, qs_env)
856 END IF
857 END IF
858
859 IF (.NOT. do_hfx) THEN
860 ! Initialize the Kohn-Sham matrix with the core Hamiltonian matrix
861 ! (sets ks sparsity equal to matrix_h sparsity)
862 DO ispin = 1, nspins
863 DO img = 1, nimages
864 CALL dbcsr_get_info(ks_matrix(ispin, img)%matrix, name=name) ! keep the name
865 CALL dbcsr_copy(ks_matrix(ispin, img)%matrix, matrix_h(1, img)%matrix, name=name)
866 END DO
867 END DO
868 ! imaginary part if required
869 IF (qs_env%run_rtp) THEN
870 IF (dft_control%rtp_control%velocity_gauge) THEN
871 cpassert(ASSOCIATED(matrix_h_im))
872 cpassert(ASSOCIATED(ks_matrix_im))
873 DO ispin = 1, nspins
874 DO img = 1, nimages
875 CALL dbcsr_get_info(ks_matrix_im(ispin, img)%matrix, name=name) ! keep the name
876 CALL dbcsr_copy(ks_matrix_im(ispin, img)%matrix, matrix_h_im(1, img)%matrix, name=name)
877 END DO
878 END DO
879 END IF
880 END IF
881 END IF
882
883 IF (use_virial .AND. calculate_forces) THEN
884 pv_loc = virial%pv_virial
885 END IF
886 ! sum up potentials and integrate
887 ! Pointing my_rho to the density matrix rho_ao
888 my_rho => rho_ao
889
890 CALL sum_up_and_integrate(qs_env, ks_matrix, rho, my_rho, vppl_rspace, &
891 v_rspace_new, v_rspace_new_aux_fit, v_tau_rspace, v_tau_rspace_aux_fit, &
892 v_sic_rspace, v_spin_ddapc_rest_r, v_sccs_rspace, v_rspace_embed, &
893 cdft_control, calculate_forces)
894
895 IF (use_gauxc_matrix) THEN
896 IF (dokp) THEN
897 CALL get_qs_env(qs_env=qs_env, matrix_vxc_kp=matrix_vxc_kp)
898 cpassert(ASSOCIATED(matrix_vxc_kp))
899 DO ispin = 1, nspins
900 DO img = 1, nimages
901 CALL dbcsr_add(ks_matrix(ispin, img)%matrix, matrix_vxc_kp(ispin, img)%matrix, &
902 1.0_dp, 1.0_dp)
903 END DO
904 END DO
905 ELSE
906 CALL get_qs_env(qs_env=qs_env, matrix_vxc=matrix_vxc)
907 cpassert(ASSOCIATED(matrix_vxc))
908 cpassert(nimages == 1)
909 DO ispin = 1, nspins
910 CALL dbcsr_add(ks_matrix(ispin, 1)%matrix, matrix_vxc(ispin)%matrix, 1.0_dp, 1.0_dp)
911 END DO
912 END IF
913 END IF
914
915 IF (gapw .OR. gapw_xc) THEN
916 IF (calculate_forces) THEN
917 IF (gapw_xc) THEN
918 CALL get_qs_env(qs_env=qs_env, rho_xc=rho_struct)
919 ELSE
920 CALL get_qs_env(qs_env=qs_env, rho=rho_struct)
921 END IF
922 NULLIFY (rho1)
923 IF (dft_control%use_gauxc .AND. (gapw .OR. gapw_xc) .AND. &
924 .NOT. xc_section_uses_native_skala_grid(xc_section)) THEN
925 ! Molecular GauXC evaluates the XC term outside xc_derivatives.
926 ! The accurate-XCINT force correction would otherwise try to
927 ! evaluate the GAUXC section through CP2K's local functional path.
928 ! Native-grid SKALA can provide this correction through the
929 ! CP2K grid path and needs it for GAPW_XC force consistency.
930 CONTINUE
931 ELSE
932 CALL accint_weight_force(qs_env, rho_struct, rho1, 0, xc_section)
933 END IF
934 !
935 IF (dft_control%do_admm) THEN
936 CALL get_qs_env(qs_env, admm_env=admm_env)
937 xc_section => admm_env%xc_section_aux
938 CALL get_admm_env(admm_env, rho_aux_fit=rho_struct)
939 vscale = 1.0_dp
940 IF (admm_env%do_admmp) THEN
941 vscale = admm_env%gsi(1)**2
942 ELSE IF (admm_env%do_admms) THEN
943 vscale = admm_env%gsi(1)**(2.0_dp/3.0_dp)
944 END IF
945 CALL accint_weight_force(qs_env, rho_struct, rho1, 0, xc_section, force_scale=vscale)
946 END IF
947 END IF
948 END IF
949
950 IF (use_virial .AND. calculate_forces) THEN
951 virial%pv_ehartree = virial%pv_ehartree + (virial%pv_virial - pv_loc)
952 END IF
953 IF (dft_control%qs_control%do_kg) THEN
954 cpassert(nimages == 1)
955 ksmat => ks_matrix(:, 1)
956
957 IF (use_virial .AND. calculate_forces) THEN
958 pv_loc = virial%pv_virial
959 END IF
960
961 CALL kg_ekin_subset(qs_env, ksmat, ekin_mol, calculate_forces, do_kernel=.false.)
962 ! subtract kg corr from the total energy
963 energy%exc = energy%exc - ekin_mol
964
965 ! virial corrections
966 IF (use_virial .AND. calculate_forces) THEN
967
968 ! Integral contribution
969 virial%pv_ehartree = virial%pv_ehartree + (virial%pv_virial - pv_loc)
970
971 ! GGA contribution
972 virial%pv_exc = virial%pv_exc + virial%pv_xc
973 virial%pv_virial = virial%pv_virial + virial%pv_xc
974 virial%pv_xc = 0.0_dp
975 END IF
976 END IF
977
978 ELSE
979 IF (do_hfx) THEN
980 IF (.false.) THEN
981 cpwarn("KS matrix no longer correct. Check possible problems with property calculations!")
982 END IF
983 END IF
984 END IF ! .NOT. just energy
985 IF (dft_control%qs_control%ddapc_explicit_potential) THEN
986 CALL auxbas_pw_pool%give_back_pw(v_spin_ddapc_rest_r)
987 DEALLOCATE (v_spin_ddapc_rest_r)
988 END IF
989
990 IF (calculate_forces .AND. dft_control%qs_control%cdft) THEN
991 IF (.NOT. cdft_control%transfer_pot) THEN
992 DO iatom = 1, SIZE(cdft_control%group)
993 CALL auxbas_pw_pool%give_back_pw(cdft_control%group(iatom)%weight)
994 DEALLOCATE (cdft_control%group(iatom)%weight)
995 END DO
996 IF (cdft_control%atomic_charges) THEN
997 DO iatom = 1, cdft_control%natoms
998 CALL auxbas_pw_pool%give_back_pw(cdft_control%charge(iatom))
999 END DO
1000 DEALLOCATE (cdft_control%charge)
1001 END IF
1002 IF (cdft_control%type == outer_scf_becke_constraint .AND. &
1003 cdft_control%becke_control%cavity_confine) THEN
1004 IF (.NOT. ASSOCIATED(cdft_control%becke_control%cavity_mat)) THEN
1005 CALL auxbas_pw_pool%give_back_pw(cdft_control%becke_control%cavity)
1006 ELSE
1007 DEALLOCATE (cdft_control%becke_control%cavity_mat)
1008 END IF
1009 ELSE IF (cdft_control%type == outer_scf_hirshfeld_constraint) THEN
1010 IF (ASSOCIATED(cdft_control%hirshfeld_control%hirshfeld_env%fnorm)) THEN
1011 CALL auxbas_pw_pool%give_back_pw(cdft_control%hirshfeld_control%hirshfeld_env%fnorm)
1012 END IF
1013 END IF
1014 IF (ASSOCIATED(cdft_control%charges_fragment)) DEALLOCATE (cdft_control%charges_fragment)
1015 cdft_control%save_pot = .false.
1016 cdft_control%need_pot = .true.
1017 cdft_control%external_control = .false.
1018 END IF
1019 END IF
1020
1021 IF (dft_control%do_sccs) THEN
1022 CALL auxbas_pw_pool%give_back_pw(v_sccs_rspace)
1023 DEALLOCATE (v_sccs_rspace)
1024 END IF
1025
1026 IF (gapw) THEN
1027 IF (dft_control%apply_external_potential) THEN
1028 ! Integrals of the Hartree potential with g0_soft
1029 CALL qmmm_modify_hartree_pot(v_hartree=v_hartree_rspace, &
1030 v_qmmm=vee, scale=-1.0_dp)
1031 END IF
1032 CALL integrate_vhg0_rspace(qs_env, v_hartree_rspace, para_env, calculate_forces)
1033 ! Place Vh_1c_gg_integrals after integrate_vhg0_rspace for CNEO calculations
1034 ! because vhg0 integral is needed to build the complete nuclear equation
1035 CALL get_qs_env(qs_env, ecoul_1c=ecoul_1c, local_rho_set=local_rho_set)
1036 CALL vh_1c_gg_integrals(qs_env, energy%hartree_1c, ecoul_1c, local_rho_set, para_env, tddft=.false., &
1037 core_2nd=.false.)
1038 ! CNEO quantum nuclear core energy (kinetic + Z*erfc(r)/r potential from classical nuclei)
1039 energy%core_cneo = 0.0_dp
1040 IF (ASSOCIATED(local_rho_set%rhoz_cneo_set)) THEN
1041 DO iatom = 1, SIZE(local_rho_set%rhoz_cneo_set)
1042 energy%core_cneo = energy%core_cneo + local_rho_set%rhoz_cneo_set(iatom)%e_core
1043 END DO
1044 END IF
1045 END IF
1046
1047 IF (gapw .OR. gapw_xc) THEN
1048 ! Single atom contributions in the KS matrix ***
1049 CALL update_ks_atom(qs_env, ks_matrix, rho_ao, calculate_forces)
1050 IF (dft_control%do_admm) THEN
1051 !Single atom contribution to the AUX matrices
1052 !Note: also update ks_aux_fit matrix in case of rtp
1053 CALL admm_update_ks_atom(qs_env, calculate_forces)
1054 END IF
1055 END IF
1056
1057 !Calculation of Mulliken restraint, if requested
1058 CALL qs_ks_mulliken_restraint(energy, dft_control, just_energy, para_env, &
1059 ks_matrix, matrix_s, rho, mulliken_order_p)
1060
1061 ! Add DFT+U contribution, if requested
1062 IF (dft_control%dft_plus_u) THEN
1063 IF (just_energy) THEN
1064 CALL plus_u(qs_env=qs_env)
1065 ELSE
1066 CALL plus_u(qs_env=qs_env, matrix_h=ks_matrix)
1067 END IF
1068 ELSE
1069 energy%dft_plus_u = 0.0_dp
1070 END IF
1071
1072 ! At this point the ks matrix should be up to date, filter it if requested
1073 DO ispin = 1, nspins
1074 DO img = 1, nimages
1075 CALL dbcsr_filter(ks_matrix(ispin, img)%matrix, &
1076 dft_control%qs_control%eps_filter_matrix)
1077 END DO
1078 END DO
1079
1080 !** merge the auxiliary KS matrix and the primary one
1081 IF (dft_control%do_admm_mo) THEN
1082 IF (qs_env%run_rtp) THEN
1083 CALL rtp_admm_merge_ks_matrix(qs_env)
1084 ELSE
1085 CALL admm_mo_merge_ks_matrix(qs_env)
1086 END IF
1087 ELSEIF (dft_control%do_admm_dm) THEN
1088 CALL admm_dm_merge_ks_matrix(qs_env)
1089 END IF
1090
1091 ! External field (nonperiodic case)
1092 CALL qs_efield_local_operator(qs_env, just_energy, calculate_forces)
1093
1094 ! Right now we can compute the orbital derivative here, as it depends currently only on the available
1095 ! Kohn-Sham matrix. This might change in the future, in which case more pieces might need to be assembled
1096 ! from this routine, notice that this part of the calculation in not linear scaling
1097 ! right now this operation is only non-trivial because of occupation numbers and the restricted keyword
1098 IF (qs_env%requires_mo_derivs .AND. .NOT. just_energy .AND. .NOT. qs_env%run_rtp) THEN
1099 CALL get_qs_env(qs_env, mo_derivs=mo_derivs)
1100 cpassert(nimages == 1)
1101 ksmat => ks_matrix(:, 1)
1102 CALL calc_mo_derivatives(qs_env, ksmat, mo_derivs)
1103 END IF
1104
1105 ! ADMM overlap forces
1106 IF (calculate_forces .AND. dft_control%do_admm) THEN
1107 IF (dokp) THEN
1108 CALL calc_admm_ovlp_forces_kp(qs_env)
1109 ELSE
1110 CALL calc_admm_ovlp_forces(qs_env)
1111 END IF
1112 END IF
1113
1114 ! deal with low spin roks
1115 CALL low_spin_roks(energy, qs_env, dft_control, do_hfx, just_energy, &
1116 calculate_forces, auxbas_pw_pool)
1117
1118 ! deal with sic on explicit orbitals
1119 CALL sic_explicit_orbitals(energy, qs_env, dft_control, poisson_env, just_energy, &
1120 calculate_forces, auxbas_pw_pool)
1121
1122 ! Periodic external field
1123 CALL qs_efield_berry_phase(qs_env, just_energy, calculate_forces)
1124
1125 ! adds s2_restraint energy and orbital derivatives
1126 CALL qs_ks_s2_restraint(dft_control, qs_env, matrix_s, &
1127 energy, calculate_forces, just_energy)
1128
1129 IF (do_ppl) THEN
1130 ! update core energy for grid based local pseudopotential
1131 ecore_ppl = 0._dp
1132 DO ispin = 1, nspins
1133 ecore_ppl = ecore_ppl + pw_integral_ab(vppl_rspace, rho_r(ispin))
1134 END DO
1135 energy%core = energy%core + ecore_ppl
1136 END IF
1137
1138 IF (lrigpw) THEN
1139 ! update core energy for ppl_ri method
1140 CALL get_qs_env(qs_env, lri_env=lri_env, lri_density=lri_density)
1141 IF (lri_env%ppl_ri) THEN
1142 ecore_ppl = 0._dp
1143 DO ispin = 1, nspins
1144 lri_v_int => lri_density%lri_coefs(ispin)%lri_kinds
1145 CALL v_int_ppl_energy(qs_env, lri_v_int, ecore_ppl)
1146 END DO
1147 energy%core = energy%core + ecore_ppl
1148 END IF
1149 END IF
1150
1151 ! Sum all energy terms to obtain the total energy
1152 energy%total = energy%core_overlap + energy%core_self + energy%core_cneo + energy%core + &
1153 energy%hartree + energy%hartree_1c + energy%exc + energy%exc1 + energy%ex + &
1154 energy%dispersion + energy%gcp + energy%qmmm_el + energy%mulliken + &
1155 sum(energy%ddapc_restraint) + energy%s2_restraint + &
1156 energy%dft_plus_u + energy%kTS + &
1157 energy%efield + energy%efield_core + energy%ee + &
1158 energy%ee_core + energy%exc_aux_fit + energy%image_charge + &
1159 energy%sccs_pol + energy%cdft + energy%exc1_aux_fit
1160
1161 IF (dft_control%apply_embed_pot) energy%total = energy%total + energy%embed_corr
1162
1163 IF (native_skala_restore_exc) energy%total = native_skala_total_scf
1164
1165 IF (abnormal_value(energy%total)) &
1166 cpabort("KS energy is an abnormal value (NaN/Inf).")
1167
1168 ! Print detailed energy
1169 IF (my_print) THEN
1170 CALL print_detailed_energy(qs_env, dft_control, input, energy, mulliken_order_p)
1171 END IF
1172
1173 CALL timestop(handle)
1174
1175 END SUBROUTINE qs_ks_build_kohn_sham_matrix
1176
1177! **************************************************************************************************
1178!> \brief ...
1179!> \param rho_tot_gspace ...
1180!> \param qs_env ...
1181!> \param rho ...
1182!> \param skip_nuclear_density ...
1183! **************************************************************************************************
1184 SUBROUTINE calc_rho_tot_gspace(rho_tot_gspace, qs_env, rho, skip_nuclear_density)
1185 TYPE(pw_c1d_gs_type), INTENT(INOUT) :: rho_tot_gspace
1186 TYPE(qs_environment_type), POINTER :: qs_env
1187 TYPE(qs_rho_type), POINTER :: rho
1188 LOGICAL, INTENT(IN), OPTIONAL :: skip_nuclear_density
1189
1190 INTEGER :: ispin
1191 LOGICAL :: my_skip
1192 TYPE(dft_control_type), POINTER :: dft_control
1193 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g
1194 TYPE(pw_c1d_gs_type), POINTER :: rho0_s_gs, rho_core, rhoz_cneo_s_gs
1195 TYPE(qs_charges_type), POINTER :: qs_charges
1196
1197 my_skip = .false.
1198 IF (PRESENT(skip_nuclear_density)) my_skip = skip_nuclear_density
1199
1200 CALL qs_rho_get(rho, rho_g=rho_g)
1201 CALL get_qs_env(qs_env=qs_env, dft_control=dft_control)
1202
1203 IF (.NOT. my_skip) THEN
1204 NULLIFY (rho_core)
1205 CALL get_qs_env(qs_env=qs_env, rho_core=rho_core)
1206 IF (dft_control%qs_control%gapw) THEN
1207 NULLIFY (rho0_s_gs, rhoz_cneo_s_gs)
1208 CALL get_qs_env(qs_env=qs_env, rho0_s_gs=rho0_s_gs, rhoz_cneo_s_gs=rhoz_cneo_s_gs)
1209 cpassert(ASSOCIATED(rho0_s_gs))
1210 CALL pw_copy(rho0_s_gs, rho_tot_gspace)
1211 IF (ASSOCIATED(rhoz_cneo_s_gs)) THEN
1212 CALL pw_axpy(rhoz_cneo_s_gs, rho_tot_gspace)
1213 END IF
1214 IF (dft_control%qs_control%gapw_control%nopaw_as_gpw) THEN
1215 CALL pw_axpy(rho_core, rho_tot_gspace)
1216 END IF
1217 ELSE
1218 CALL pw_copy(rho_core, rho_tot_gspace)
1219 END IF
1220 DO ispin = 1, dft_control%nspins
1221 CALL pw_axpy(rho_g(ispin), rho_tot_gspace)
1222 END DO
1223 CALL get_qs_env(qs_env=qs_env, qs_charges=qs_charges)
1224 qs_charges%total_rho_gspace = pw_integrate_function(rho_tot_gspace, isign=-1)
1225 ELSE
1226 DO ispin = 1, dft_control%nspins
1227 CALL pw_axpy(rho_g(ispin), rho_tot_gspace)
1228 END DO
1229 END IF
1230
1231 END SUBROUTINE calc_rho_tot_gspace
1232
1233! **************************************************************************************************
1234!> \brief compute MO derivatives
1235!> \param qs_env the qs_env to update
1236!> \param ks_matrix ...
1237!> \param mo_derivs ...
1238!> \par History
1239!> 01.2014 created, transferred from qs_ks_build_kohn_sham_matrix in
1240!> separate subroutine
1241!> \author Dorothea Golze
1242! **************************************************************************************************
1243 SUBROUTINE calc_mo_derivatives(qs_env, ks_matrix, mo_derivs)
1244 TYPE(qs_environment_type), POINTER :: qs_env
1245 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_matrix, mo_derivs
1246
1247 INTEGER :: ispin
1248 LOGICAL :: uniform_occupation
1249 REAL(kind=dp), DIMENSION(:), POINTER :: occupation_numbers
1250 TYPE(cp_fm_type), POINTER :: mo_coeff
1251 TYPE(dbcsr_type) :: mo_derivs2_tmp1, mo_derivs2_tmp2
1252 TYPE(dbcsr_type), POINTER :: mo_coeff_b
1253 TYPE(dft_control_type), POINTER :: dft_control
1254 TYPE(mo_set_type), DIMENSION(:), POINTER :: mo_array
1255
1256 NULLIFY (dft_control, mo_array, mo_coeff, mo_coeff_b, occupation_numbers)
1257
1258 CALL get_qs_env(qs_env, &
1259 dft_control=dft_control, &
1260 mos=mo_array)
1261
1262 DO ispin = 1, SIZE(mo_derivs)
1263
1264 CALL get_mo_set(mo_set=mo_array(ispin), mo_coeff=mo_coeff, &
1265 mo_coeff_b=mo_coeff_b, occupation_numbers=occupation_numbers)
1266 CALL dbcsr_multiply('n', 'n', 1.0_dp, ks_matrix(ispin)%matrix, mo_coeff_b, &
1267 0.0_dp, mo_derivs(ispin)%matrix)
1268
1269 IF (dft_control%restricted) THEN
1270 ! only the first mo_set are actual variables, but we still need both
1271 cpassert(ispin == 1)
1272 cpassert(SIZE(mo_array) == 2)
1273 ! use a temporary array with the same size as the first spin for the second spin
1274
1275 ! uniform_occupation is needed for this case, otherwise we can not
1276 ! reconstruct things in ot, since we irreversibly sum
1277 CALL get_mo_set(mo_set=mo_array(1), uniform_occupation=uniform_occupation)
1278 cpassert(uniform_occupation)
1279 CALL get_mo_set(mo_set=mo_array(2), uniform_occupation=uniform_occupation)
1280 cpassert(uniform_occupation)
1281
1282 ! The beta-spin might have fewer orbitals than alpa-spin...
1283 ! create temporary matrices with beta_nmo columns
1284 CALL get_mo_set(mo_set=mo_array(2), mo_coeff_b=mo_coeff_b)
1285 CALL dbcsr_create(mo_derivs2_tmp1, template=mo_coeff_b)
1286
1287 ! calculate beta derivatives
1288 CALL dbcsr_multiply('n', 'n', 1.0_dp, ks_matrix(2)%matrix, mo_coeff_b, 0.0_dp, mo_derivs2_tmp1)
1289
1290 ! create larger matrix with alpha_nmo columns
1291 CALL dbcsr_create(mo_derivs2_tmp2, template=mo_derivs(1)%matrix)
1292 CALL dbcsr_set(mo_derivs2_tmp2, 0.0_dp)
1293
1294 ! copy into larger matrix, fills the first beta_nmo columns
1295 CALL dbcsr_copy_columns_hack(mo_derivs2_tmp2, mo_derivs2_tmp1, &
1296 mo_array(2)%nmo, 1, 1, &
1297 para_env=mo_array(1)%mo_coeff%matrix_struct%para_env, &
1298 blacs_env=mo_array(1)%mo_coeff%matrix_struct%context)
1299
1300 ! add beta contribution to alpa mo_derivs
1301 CALL dbcsr_add(mo_derivs(1)%matrix, mo_derivs2_tmp2, 1.0_dp, 1.0_dp)
1302 CALL dbcsr_release(mo_derivs2_tmp1)
1303 CALL dbcsr_release(mo_derivs2_tmp2)
1304 END IF
1305 END DO
1306
1307 IF (dft_control%do_admm_mo) THEN
1308 CALL calc_admm_mo_derivatives(qs_env, mo_derivs)
1309 END IF
1310
1311 END SUBROUTINE calc_mo_derivatives
1312
1313! **************************************************************************************************
1314!> \brief updates the Kohn Sham matrix of the given qs_env (facility method)
1315!> \param qs_env the qs_env to update
1316!> \param calculate_forces if true calculate the quantities needed
1317!> to calculate the forces. Defaults to false.
1318!> \param just_energy if true updates the energies but not the
1319!> ks matrix. Defaults to false
1320!> \param print_active ...
1321!> \par History
1322!> 4.2002 created [fawzi]
1323!> 8.2014 kpoints [JGH]
1324!> 10.2014 refractored [Ole Schuett]
1325!> \author Fawzi Mohamed
1326! **************************************************************************************************
1327 SUBROUTINE qs_ks_update_qs_env(qs_env, calculate_forces, just_energy, &
1328 print_active)
1329 TYPE(qs_environment_type), POINTER :: qs_env
1330 LOGICAL, INTENT(IN), OPTIONAL :: calculate_forces, just_energy, &
1331 print_active
1332
1333 CHARACTER(LEN=*), PARAMETER :: routinen = 'qs_ks_update_qs_env'
1334
1335 INTEGER :: handle, unit_nr
1336 LOGICAL :: c_forces, do_rebuild, energy_only, &
1337 forces_up_to_date, potential_changed, &
1338 rho_changed, s_mstruct_changed
1339 TYPE(qs_ks_env_type), POINTER :: ks_env
1340
1341 NULLIFY (ks_env)
1342 unit_nr = cp_logger_get_default_io_unit()
1343
1344 c_forces = .false.
1345 energy_only = .false.
1346 IF (PRESENT(just_energy)) energy_only = just_energy
1347 IF (PRESENT(calculate_forces)) c_forces = calculate_forces
1348
1349 IF (c_forces) THEN
1350 CALL timeset(routinen//'_forces', handle)
1351 ELSE
1352 CALL timeset(routinen, handle)
1353 END IF
1354
1355 cpassert(ASSOCIATED(qs_env))
1356
1357 CALL get_qs_env(qs_env, &
1358 ks_env=ks_env, &
1359 rho_changed=rho_changed, &
1360 s_mstruct_changed=s_mstruct_changed, &
1361 potential_changed=potential_changed, &
1362 forces_up_to_date=forces_up_to_date)
1363
1364 do_rebuild = .false.
1365 do_rebuild = do_rebuild .OR. rho_changed
1366 do_rebuild = do_rebuild .OR. s_mstruct_changed
1367 do_rebuild = do_rebuild .OR. potential_changed
1368 do_rebuild = do_rebuild .OR. (c_forces .AND. .NOT. forces_up_to_date)
1369
1370 IF (do_rebuild) THEN
1371 CALL evaluate_core_matrix_traces(qs_env)
1372
1373 ! the ks matrix will be rebuilt so this is fine now
1374 CALL set_ks_env(ks_env, potential_changed=.false.)
1375
1376 CALL rebuild_ks_matrix(qs_env, &
1377 calculate_forces=c_forces, &
1378 just_energy=energy_only, &
1379 print_active=print_active)
1380
1381 IF (.NOT. energy_only) THEN
1382 CALL set_ks_env(ks_env, &
1383 rho_changed=.false., &
1384 s_mstruct_changed=.false., &
1385 forces_up_to_date=forces_up_to_date .OR. c_forces)
1386 END IF
1387 END IF
1388
1389 CALL timestop(handle)
1390
1391 END SUBROUTINE qs_ks_update_qs_env
1392
1393! **************************************************************************************************
1394!> \brief Calculates the traces of the core matrices and the density matrix.
1395!> \param qs_env ...
1396!> \param rho_ao_ext ...
1397!> \author Ole Schuett
1398! **************************************************************************************************
1399 SUBROUTINE evaluate_core_matrix_traces(qs_env, rho_ao_ext)
1400 TYPE(qs_environment_type), POINTER :: qs_env
1401 TYPE(dbcsr_p_type), DIMENSION(:, :), OPTIONAL, &
1402 POINTER :: rho_ao_ext
1403
1404 CHARACTER(LEN=*), PARAMETER :: routinen = 'evaluate_core_matrix_traces'
1405
1406 INTEGER :: handle
1407 REAL(kind=dp) :: energy_core_im
1408 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrixkp_h, matrixkp_t, rho_ao_kp
1409 TYPE(dft_control_type), POINTER :: dft_control
1410 TYPE(qs_energy_type), POINTER :: energy
1411 TYPE(qs_rho_type), POINTER :: rho
1412
1413 CALL timeset(routinen, handle)
1414 NULLIFY (energy, rho, dft_control, rho_ao_kp, matrixkp_t, matrixkp_h)
1415
1416 CALL get_qs_env(qs_env, &
1417 rho=rho, &
1418 energy=energy, &
1419 dft_control=dft_control, &
1420 kinetic_kp=matrixkp_t, &
1421 matrix_h_kp=matrixkp_h)
1422
1423 IF (PRESENT(rho_ao_ext)) THEN
1424 rho_ao_kp => rho_ao_ext
1425 ELSE
1426 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
1427 END IF
1428
1429 CALL calculate_ptrace(matrixkp_h, rho_ao_kp, energy%core, dft_control%nspins)
1430
1431 ! Add the imaginary part in the RTP case
1432 IF (qs_env%run_rtp) THEN
1433 IF (dft_control%rtp_control%velocity_gauge) THEN
1434 CALL get_qs_env(qs_env, matrix_h_im_kp=matrixkp_h)
1435 CALL qs_rho_get(rho, rho_ao_im_kp=rho_ao_kp)
1436 CALL calculate_ptrace(matrixkp_h, rho_ao_kp, energy_core_im, dft_control%nspins)
1437 energy%core = energy%core - energy_core_im
1438 END IF
1439 END IF
1440
1441 ! kinetic energy
1442 IF (ASSOCIATED(matrixkp_t)) &
1443 CALL calculate_ptrace(matrixkp_t, rho_ao_kp, energy%kinetic, dft_control%nspins)
1444
1445 CALL timestop(handle)
1446 END SUBROUTINE evaluate_core_matrix_traces
1447
1448! **************************************************************************************************
1449!> \brief Constructs a new Khon-Sham matrix
1450!> \param qs_env ...
1451!> \param calculate_forces ...
1452!> \param just_energy ...
1453!> \param print_active ...
1454!> \author Ole Schuett
1455! **************************************************************************************************
1456 SUBROUTINE rebuild_ks_matrix(qs_env, calculate_forces, just_energy, print_active)
1457 TYPE(qs_environment_type), POINTER :: qs_env
1458 LOGICAL, INTENT(IN) :: calculate_forces, just_energy
1459 LOGICAL, INTENT(IN), OPTIONAL :: print_active
1460
1461 CHARACTER(LEN=*), PARAMETER :: routinen = 'rebuild_ks_matrix'
1462
1463 INTEGER :: handle
1464 TYPE(dft_control_type), POINTER :: dft_control
1465
1466 CALL timeset(routinen, handle)
1467 NULLIFY (dft_control)
1468
1469 CALL get_qs_env(qs_env, dft_control=dft_control)
1470
1471 IF (dft_control%qs_control%semi_empirical) THEN
1472 CALL build_se_fock_matrix(qs_env, &
1473 calculate_forces=calculate_forces, &
1474 just_energy=just_energy)
1475
1476 ELSEIF (dft_control%qs_control%dftb) THEN
1477 CALL build_dftb_ks_matrix(qs_env, &
1478 calculate_forces=calculate_forces, &
1479 just_energy=just_energy)
1480
1481 ELSEIF (dft_control%qs_control%xtb) THEN
1482 IF (dft_control%qs_control%xtb_control%do_tblite) THEN
1483 CALL build_tblite_ks_matrix(qs_env, &
1484 calculate_forces=calculate_forces, &
1485 just_energy=just_energy)
1486 ELSE
1487 CALL build_xtb_ks_matrix(qs_env, &
1488 calculate_forces=calculate_forces, &
1489 just_energy=just_energy)
1490 END IF
1491 ELSE
1492 CALL qs_ks_build_kohn_sham_matrix(qs_env, &
1493 calculate_forces=calculate_forces, &
1494 just_energy=just_energy, &
1495 print_active=print_active)
1496 END IF
1497
1498 CALL timestop(handle)
1499
1500 END SUBROUTINE rebuild_ks_matrix
1501
1502! **************************************************************************************************
1503!> \brief Allocate ks_matrix if necessary, take current overlap matrix as template
1504!> \param qs_env ...
1505!> \param is_complex ...
1506!> \par History
1507!> refactoring 04.03.2011 [MI]
1508!> \author
1509! **************************************************************************************************
1510
1511 SUBROUTINE qs_ks_allocate_basics(qs_env, is_complex)
1512 TYPE(qs_environment_type), POINTER :: qs_env
1513 LOGICAL, INTENT(in) :: is_complex
1514
1515 CHARACTER(LEN=default_string_length) :: headline
1516 INTEGER :: ic, ispin, nimages, nspins
1517 LOGICAL :: do_kpoints
1518 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s_kp, matrixkp_im_ks, matrixkp_ks
1519 TYPE(dbcsr_type), POINTER :: refmatrix
1520 TYPE(dft_control_type), POINTER :: dft_control
1521 TYPE(kpoint_type), POINTER :: kpoints
1522 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
1523 POINTER :: sab_orb
1524 TYPE(qs_ks_env_type), POINTER :: ks_env
1525
1526 NULLIFY (dft_control, ks_env, matrix_s_kp, sab_orb, matrixkp_ks, refmatrix, matrixkp_im_ks, kpoints)
1527
1528 CALL get_qs_env(qs_env, &
1529 dft_control=dft_control, &
1530 matrix_s_kp=matrix_s_kp, &
1531 ks_env=ks_env, &
1532 kpoints=kpoints, &
1533 do_kpoints=do_kpoints, &
1534 matrix_ks_kp=matrixkp_ks, &
1535 matrix_ks_im_kp=matrixkp_im_ks)
1536
1537 IF (do_kpoints) THEN
1538 CALL get_kpoint_info(kpoints, sab_nl=sab_orb)
1539 ELSE
1540 CALL get_qs_env(qs_env, sab_orb=sab_orb)
1541 END IF
1542
1543 nspins = dft_control%nspins
1544 nimages = dft_control%nimages
1545
1546 IF (.NOT. ASSOCIATED(matrixkp_ks)) THEN
1547 CALL dbcsr_allocate_matrix_set(matrixkp_ks, nspins, nimages)
1548 refmatrix => matrix_s_kp(1, 1)%matrix
1549 DO ispin = 1, nspins
1550 DO ic = 1, nimages
1551 IF (nspins > 1) THEN
1552 IF (ispin == 1) THEN
1553 headline = "KOHN-SHAM MATRIX FOR ALPHA SPIN"
1554 ELSE
1555 headline = "KOHN-SHAM MATRIX FOR BETA SPIN"
1556 END IF
1557 ELSE
1558 headline = "KOHN-SHAM MATRIX"
1559 END IF
1560 ALLOCATE (matrixkp_ks(ispin, ic)%matrix)
1561 CALL dbcsr_create(matrix=matrixkp_ks(ispin, ic)%matrix, template=refmatrix, &
1562 name=trim(headline), matrix_type=dbcsr_type_symmetric)
1563 CALL cp_dbcsr_alloc_block_from_nbl(matrixkp_ks(ispin, ic)%matrix, sab_orb)
1564 CALL dbcsr_set(matrixkp_ks(ispin, ic)%matrix, 0.0_dp)
1565 END DO
1566 END DO
1567 CALL set_ks_env(ks_env, matrix_ks_kp=matrixkp_ks)
1568 END IF
1569
1570 IF (is_complex) THEN
1571 IF (.NOT. ASSOCIATED(matrixkp_im_ks)) THEN
1572 cpassert(nspins == SIZE(matrixkp_ks, 1))
1573 cpassert(nimages == SIZE(matrixkp_ks, 2))
1574 CALL dbcsr_allocate_matrix_set(matrixkp_im_ks, nspins, nimages)
1575 DO ispin = 1, nspins
1576 DO ic = 1, nimages
1577 IF (nspins > 1) THEN
1578 IF (ispin == 1) THEN
1579 headline = "IMAGINARY KOHN-SHAM MATRIX FOR ALPHA SPIN"
1580 ELSE
1581 headline = "IMAGINARY KOHN-SHAM MATRIX FOR BETA SPIN"
1582 END IF
1583 ELSE
1584 headline = "IMAGINARY KOHN-SHAM MATRIX"
1585 END IF
1586 ALLOCATE (matrixkp_im_ks(ispin, ic)%matrix)
1587 refmatrix => matrixkp_ks(ispin, ic)%matrix ! base on real part, but anti-symmetric
1588 CALL dbcsr_create(matrix=matrixkp_im_ks(ispin, ic)%matrix, template=refmatrix, &
1589 name=trim(headline), matrix_type=dbcsr_type_antisymmetric)
1590 CALL cp_dbcsr_alloc_block_from_nbl(matrixkp_im_ks(ispin, ic)%matrix, sab_orb)
1591 CALL dbcsr_set(matrixkp_im_ks(ispin, ic)%matrix, 0.0_dp)
1592 END DO
1593 END DO
1594 CALL set_ks_env(ks_env, matrix_ks_im_kp=matrixkp_im_ks)
1595 END IF
1596 END IF
1597
1598 END SUBROUTINE qs_ks_allocate_basics
1599
1600END MODULE qs_ks_methods
cp_dbcsr_api::dbcsr_create
Definition cp_dbcsr_api.F:194
cp_dbcsr_operations::dbcsr_allocate_matrix_set
Definition cp_dbcsr_operations.F:77
pw_methods::pw_axpy
Definition pw_methods.F:165
pw_methods::pw_copy
Definition pw_methods.F:146
pw_methods::pw_integral_ab
Definition pw_methods.F:222
pw_methods::pw_integrate_function
Definition pw_methods.F:116
pw_methods::pw_scale
Definition pw_methods.F:94
pw_methods::pw_transfer
Definition pw_methods.F:304
pw_methods::pw_zero
Definition pw_methods.F:83
pw_poisson_methods::pw_poisson_solve
Definition pw_poisson_methods.F:78
qs_core_energies::calculate_ptrace
Definition qs_core_energies.F:61
accint_weights_forces
Definition accint_weights_forces.F:12
accint_weights_forces::accint_weight_force
subroutine, public accint_weight_force(qs_env, rho, rho1, order, xc_section, triplet, force_scale)
...
Definition accint_weights_forces.F:82
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:93
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:285
admm_methods::admm_mo_merge_ks_matrix
subroutine, public admm_mo_merge_ks_matrix(qs_env)
...
Definition admm_methods.F:778
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:715
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:2795
admm_methods::admm_mo_calc_rho_aux
subroutine, public admm_mo_calc_rho_aux(qs_env)
...
Definition admm_methods.F:149
admm_methods::calc_admm_ovlp_forces
subroutine, public calc_admm_ovlp_forces(qs_env)
Calculate the forces due to the AUX/ORB basis overlap in ADMM.
Definition admm_methods.F:2754
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:2709
admm_types
Types and set/get functions for auxiliary density matrix methods.
Definition admm_types.F:15
admm_types::get_admm_env
subroutine, public get_admm_env(admm_env, mo_derivs_aux_fit, mos_aux_fit, sab_aux_fit, sab_aux_fit_asymm, sab_aux_fit_vs_orb, matrix_s_aux_fit, matrix_s_aux_fit_kp, matrix_s_aux_fit_vs_orb, matrix_s_aux_fit_vs_orb_kp, task_list_aux_fit, matrix_ks_aux_fit, matrix_ks_aux_fit_kp, matrix_ks_aux_fit_im, matrix_ks_aux_fit_dft, matrix_ks_aux_fit_hfx, matrix_ks_aux_fit_dft_kp, matrix_ks_aux_fit_hfx_kp, rho_aux_fit, rho_aux_fit_buffer, admm_dm)
Get routine for the ADMM env.
Definition admm_types.F:593
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
atomic_kind_types::get_atomic_kind_set
subroutine, public get_atomic_kind_set(atomic_kind_set, atom_of_kind, kind_of, natom_of_kind, maxatom, natom, nshell, fist_potential_present, shell_present, shell_adiabatic, shell_check_distance, damping_present)
Get attributes of an atomic kind set.
Definition atomic_kind_types.F:223
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition cp_control_types.F:12
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_api::dbcsr_copy
subroutine, public dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
...
Definition cp_dbcsr_api.F:370
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:1095
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:807
cp_dbcsr_api::dbcsr_filter
subroutine, public dbcsr_filter(matrix, eps)
...
Definition cp_dbcsr_api.F:657
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1203
cp_dbcsr_api::dbcsr_release
subroutine, public dbcsr_release(matrix)
...
Definition cp_dbcsr_api.F:1141
cp_dbcsr_api::dbcsr_add
subroutine, public dbcsr_add(matrix_a, matrix_b, alpha_scalar, beta_scalar)
...
Definition cp_dbcsr_api.F:253
cp_dbcsr_cp2k_link
Routines that link DBCSR and CP2K concepts together.
Definition cp_dbcsr_cp2k_link.F:14
cp_dbcsr_cp2k_link::cp_dbcsr_alloc_block_from_nbl
subroutine, public cp_dbcsr_alloc_block_from_nbl(matrix, sab_orb, desymmetrize)
allocate the blocks of a dbcsr based on the neighbor list
Definition cp_dbcsr_cp2k_link.F:445
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_dbcsr_operations::dbcsr_copy_columns_hack
subroutine, public dbcsr_copy_columns_hack(matrix_b, matrix_a, ncol, source_start, target_start, para_env, blacs_env)
hack for dbcsr_copy_columns
Definition cp_dbcsr_operations.F:371
cp_ddapc
Density Derived atomic point charges from a QM calculation (see Bloechl, J. Chem. Phys....
Definition cp_ddapc.F:15
cp_ddapc::qs_ks_ddapc
subroutine, public qs_ks_ddapc(qs_env, auxbas_pw_pool, rho_tot_gspace, v_hartree_gspace, v_spin_ddapc_rest_r, energy, calculate_forces, ks_matrix, just_energy)
Set of methods using DDAPC charges.
Definition cp_ddapc.F:81
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_logger_get_default_io_unit
integer function, public cp_logger_get_default_io_unit(logger)
returns the unit nr for the ionode (-1 on all other processors) skips as well checks if the procs cal...
Definition cp_log_handling.F:515
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::cp_p_file
integer, parameter, public cp_p_file
Definition cp_output_handling.F:103
cp_output_handling::cp_print_key_should_output
integer function, public cp_print_key_should_output(iteration_info, basis_section, print_key_path, used_print_key, first_time)
returns what should be done with the given property if btest(res,cp_p_store) then the property should...
Definition cp_output_handling.F:345
dft_plus_u
Add the DFT+U contribution to the Hamiltonian matrix.
Definition dft_plus_u.F:18
dft_plus_u::plus_u
subroutine, public plus_u(qs_env, matrix_h, matrix_w)
Add the DFT+U contribution to the Hamiltonian matrix. Wrapper routine for all "+U" methods.
Definition dft_plus_u.F:103
gce_methods
Definition gce_methods.F:12
gce_methods::planar_averaged_v_hartree_3d
subroutine, public planar_averaged_v_hartree_3d(v_rspace, dft_control, do_gce, ref_esp, para_env)
calculate the planar averaged real space potential (e.g. Hartree potential) along the surface normal ...
Definition gce_methods.F:82
gce_methods::planar_counter_charge
subroutine, public planar_counter_charge(rho_tot_gspace, pcc_env, auxbas_pw_pool)
add the planar counter charge density to the total charge density
Definition gce_methods.F:190
hartree_local_methods
Definition hartree_local_methods.F:8
hartree_local_methods::vh_1c_gg_integrals
subroutine, public vh_1c_gg_integrals(qs_env, energy_hartree_1c, ecoul_1c, local_rho_set, para_env, tddft, local_rho_set_2nd, core_2nd)
Calculates one center GAPW Hartree energies and matrix elements Hartree potentials are input Takes po...
Definition hartree_local_methods.F:210
hartree_local_types
Definition hartree_local_types.F:8
hfx_ace_methods
Adaptively Compressed Exchange (ACE) operator for HFX. Reference: Lin, J. Chem. Theory Comput....
Definition hfx_ace_methods.F:43
hfx_ace_methods::hfx_ace_ks_matrix
subroutine, public hfx_ace_ks_matrix(qs_env, ks_matrix, rho, energy, calculate_forces, just_energy, v_rspace_new, v_tau_rspace, ace_rebuild_frequency, ext_xc_section)
Main ACE entry point, replacing hfx_ks_matrix in qs_ks_methods.
Definition hfx_ace_methods.F:151
hfx_admm_utils
Utilities for hfx and admm methods.
Definition hfx_admm_utils.F:17
hfx_admm_utils::hfx_admm_init
subroutine, public hfx_admm_init(qs_env, calculate_forces, ext_xc_section)
...
Definition hfx_admm_utils.F:165
hfx_admm_utils::hfx_ks_matrix
subroutine, public hfx_ks_matrix(qs_env, matrix_ks, rho, energy, calculate_forces, just_energy, v_rspace_new, v_tau_rspace, ext_xc_section)
Add the hfx contributions to the Hamiltonian.
Definition hfx_admm_utils.F:1142
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:964
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::smeagol_runtype_emtransport
integer, parameter, public smeagol_runtype_emtransport
Definition input_constants.F:1429
input_constants::do_ppl_grid
integer, parameter, public do_ppl_grid
Definition input_constants.F:283
input_constants::outer_scf_becke_constraint
integer, parameter, public outer_scf_becke_constraint
Definition input_constants.F:750
input_constants::outer_scf_hirshfeld_constraint
integer, parameter, public outer_scf_hirshfeld_constraint
Definition input_constants.F:750
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:731
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:704
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:1047
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)
Retrieve information from a kpoint environment.
Definition kpoint_types.F:525
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:158
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
pw_env_types
container for various plainwaves related things
Definition pw_env_types.F:14
pw_env_types::pw_env_get
subroutine, public pw_env_get(pw_env, pw_pools, cube_info, gridlevel_info, auxbas_pw_pool, auxbas_grid, auxbas_rs_desc, auxbas_rs_grid, rs_descs, rs_grids, xc_pw_pool, vdw_pw_pool, poisson_env, interp_section)
returns the various attributes of the pw env
Definition pw_env_types.F:113
pw_methods
Definition pw_methods.F:25
pw_poisson_methods
Definition pw_poisson_methods.F:13
pw_poisson_types
functions related to the poisson solver on regular grids
Definition pw_poisson_types.F:22
pw_poisson_types::pw_poisson_implicit
integer, parameter, public pw_poisson_implicit
Definition pw_poisson_types.F:67
pw_pool_types
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition pw_pool_types.F:24
pw_types
Definition pw_types.F:24
qmmm_image_charge
Routines for image charge calculation within QM/MM.
Definition qmmm_image_charge.F:14
qmmm_image_charge::calculate_image_pot
subroutine, public calculate_image_pot(v_hartree_rspace, rho_hartree_gspace, energy, qmmm_env, qs_env)
determines coefficients by solving image_matrix*coeff=-pot_const by Gaussian elimination or in an ite...
Definition qmmm_image_charge.F:97
qmmm_image_charge::integrate_potential_devga_rspace
subroutine, public integrate_potential_devga_rspace(potential, coeff, forces, qmmm_env, qs_env)
calculates the image forces on the MM atoms
Definition qmmm_image_charge.F:453
qmmm_image_charge::add_image_pot_to_hartree_pot
subroutine, public add_image_pot_to_hartree_pot(v_hartree, v_metal, qs_env)
Add potential of metal (image charge pot) to Hartree Potential.
Definition qmmm_image_charge.F:919
qs_cdft_types
Defines CDFT control structures.
Definition qs_cdft_types.F:14
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, 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:530
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:440
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:184
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:138
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:1457
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:1400
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:1329
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:1512
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:1185
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:193
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_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:587
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:888
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:1908
qs_ks_utils::compute_matrix_vxc_kp
subroutine, public compute_matrix_vxc_kp(qs_env, v_rspace, matrix_vxc_kp)
Build the XC potential matrix for k-point/image-resolved KS matrices.
Definition qs_ks_utils.F:1259
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:150
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:1338
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:1036
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:1795
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:769
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:473
qs_ks_utils::compute_matrix_vxc
subroutine, public compute_matrix_vxc(qs_env, v_rspace, matrix_vxc)
compute matrix_vxc, defined via the potential created by qs_vxc_create ignores things like tau functi...
Definition qs_ks_utils.F:1207
qs_local_rho_types
Definition qs_local_rho_types.F:8
qs_mo_types
Definition and initialisation of the mo data type.
Definition qs_mo_types.F:22
qs_mo_types::get_mo_set
subroutine, public get_mo_set(mo_set, maxocc, homo, lfomo, nao, nelectron, n_el_f, nmo, eigenvalues, occupation_numbers, mo_coeff, mo_coeff_b, uniform_occupation, kts, mu, flexible_electron_count)
Get the components of a MO set data structure.
Definition qs_mo_types.F:401
qs_neighbor_list_types
Define the neighbor list data types and the corresponding functionality.
Definition qs_neighbor_list_types.F:17
qs_rho0_ggrid
Definition qs_rho0_ggrid.F:8
qs_rho0_ggrid::integrate_vhg0_rspace
subroutine, public integrate_vhg0_rspace(qs_env, v_rspace, para_env, calculate_forces, local_rho_set, local_rho_set_2nd, atener, kforce, my_pools, my_rs_descs)
...
Definition qs_rho0_ggrid.F:342
qs_rho_types
superstucture that hold various representations of the density and keeps track of which ones are vali...
Definition qs_rho_types.F:18
qs_rho_types::qs_rho_get
subroutine, public qs_rho_get(rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_ao_im_kp, rho_r, drho_r, rho_g, drho_g, tau_r, tau_g, rho_r_valid, drho_r_valid, rho_g_valid, drho_g_valid, tau_r_valid, tau_g_valid, tot_rho_r, tot_rho_g, rho_r_sccs, soft_valid, complex_rho_ao)
returns info about the density described by this object. If some representation is not available an e...
Definition qs_rho_types.F:229
qs_sccs
Self-consistent continuum solvation (SCCS) model implementation.
Definition qs_sccs.F:29
qs_sccs::sccs
subroutine, public sccs(qs_env, rho_tot_gspace, v_hartree_gspace, v_sccs, h_stress)
Self-consistent continuum solvation (SCCS) model implementation.
Definition qs_sccs.F:122
qs_vxc_atom
routines that build the integrals of the Vxc potential calculated for the atomic density in the basis...
Definition qs_vxc_atom.F:12
qs_vxc_atom::calculate_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)
...
Definition qs_vxc_atom.F:107
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)
calculates and allocates the xc potential, already reducing it to the dependence on rho and the one o...
Definition qs_vxc.F:102
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:437
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:83
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:170
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:2171
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:98
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
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:58
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:57
virial_types
Definition virial_types.F:13
xc_gauxc_functional
Definition xc_gauxc_functional.F:8
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:386
xc_gauxc_functional::apply_gauxc
subroutine, public apply_gauxc(qs_env, xc_section, calculate_forces)
...
Definition xc_gauxc_functional.F:954
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:744
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:172
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:176
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:114
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
hartree_local_types::ecoul_1center_type
Definition hartree_local_types.F:25
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:171
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:743
particle_types::particle_type
Definition particle_types.F:35
pw_env_types::pw_env_type
contained for different pw related things
Definition pw_env_types.F:70
pw_poisson_types::pw_poisson_type
environment for the poisson solver
Definition pw_poisson_types.F:123
pw_pool_types::pw_pool_type
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition pw_pool_types.F:83
pw_types::pw_c1d_gs_type
Definition pw_types.F:127
pw_types::pw_r3d_rs_type
Definition pw_types.F:62
qs_cdft_types::cdft_control_type
Definition qs_cdft_types.F:219
qs_charges_types::qs_charges_type
Container for information about total charges on the grids.
Definition qs_charges_types.F:41
qs_energy_types::qs_energy_type
Definition qs_energy_types.F:25
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:220
qs_force_types::qs_force_type
Definition qs_force_types.F:28
qs_harris_types::harris_type
Contains information on the Harris method.
Definition qs_harris_types.F:63
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:177
qs_ks_types::qs_ks_env_type
calculation environment to calculate the ks matrix, holds all the needed vars. assumes that the core ...
Definition qs_ks_types.F:137
qs_local_rho_types::local_rho_type
Definition qs_local_rho_types.F:45
qs_mo_types::mo_set_type
Definition qs_mo_types.F:47
qs_neighbor_list_types::neighbor_list_set_p_type
Definition qs_neighbor_list_types.F:67
qs_rho_types::qs_rho_type
keeps the density in various representations, keeping track of which ones are valid.
Definition qs_rho_types.F:62
virial_types::virial_type
Definition virial_types.F:26