Line data Source code
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 : ! **************************************************************************************************
22 : MODULE 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 : USE xtb_ks_matrix, ONLY: build_xtb_ks_matrix
151 : #include "./base/base_uses.f90"
152 :
153 : IMPLICIT NONE
154 :
155 : PRIVATE
156 :
157 : LOGICAL, PARAMETER :: debug_this_module = .TRUE.
158 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_ks_methods'
159 :
160 : PUBLIC :: calc_rho_tot_gspace, qs_ks_update_qs_env, qs_ks_build_kohn_sham_matrix, &
161 : qs_ks_allocate_basics, evaluate_core_matrix_traces, rebuild_ks_matrix
162 :
163 : CONTAINS
164 :
165 : ! **************************************************************************************************
166 : !> \brief routine where the real calculations are made: the
167 : !> KS matrix is calculated
168 : !> \param qs_env the qs_env to update
169 : !> \param calculate_forces if true calculate the quantities needed
170 : !> to calculate the forces. Defaults to false.
171 : !> \param just_energy if true updates the energies but not the
172 : !> ks matrix. Defaults to false
173 : !> \param print_active ...
174 : !> \param ext_ks_matrix ...
175 : !> \param ext_xc_section ...
176 : !> \par History
177 : !> 06.2002 moved from qs_scf to qs_ks_methods, use of ks_env
178 : !> new did_change scheme [fawzi]
179 : !> 10.2002 introduced pools, uses updated rho as input, LSD [fawzi]
180 : !> 10.2004 build_kohn_sham matrix now also computes the derivatives
181 : !> of the total energy wrt to the MO coefs, if instructed to
182 : !> do so. This appears useful for orbital dependent functionals
183 : !> where the KS matrix alone (however this might be defined)
184 : !> does not contain the info to construct this derivative.
185 : !> \author Matthias Krack
186 : !> \note
187 : !> make rho, energy and qs_charges optional, defaulting
188 : !> to qs_env components?
189 : ! **************************************************************************************************
190 120127 : SUBROUTINE qs_ks_build_kohn_sham_matrix(qs_env, calculate_forces, just_energy, &
191 : print_active, ext_ks_matrix, ext_xc_section)
192 : TYPE(qs_environment_type), POINTER :: qs_env
193 : LOGICAL, INTENT(in) :: calculate_forces, just_energy
194 : LOGICAL, INTENT(IN), OPTIONAL :: print_active
195 : TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
196 : POINTER :: ext_ks_matrix
197 : TYPE(section_vals_type), OPTIONAL, POINTER :: ext_xc_section
198 :
199 : CHARACTER(LEN=*), PARAMETER :: routineN = 'qs_ks_build_kohn_sham_matrix'
200 : CHARACTER(len=default_string_length) :: name
201 : INTEGER :: ace_rebuild_frequency, atom_a, handle, &
202 : iatom, ikind, img, ispin, natom, &
203 : nimages, nspins
204 120127 : INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind, kind_of
205 : LOGICAL :: ace_active, do_adiabatic_rescaling, do_ddapc, do_hfx, do_kpoints, do_ppl, dokp, &
206 : gapw, gapw_xc, just_energy_xc, lrigpw, my_print, native_grid_use_cuda, &
207 : native_skala_restore_exc, rigpw, use_gauxc_matrix, use_virial
208 : CHARACTER(LEN=*), PARAMETER :: native_skala_gapw_xc_msg = &
209 : "Native SKALA grid does not support METHOD GAPW_XC; "// &
210 : "the GAPW_XC one-center XC correction needs a dedicated SKALA design."
211 :
212 : REAL(KIND=dp) :: ecore_ppl, edisp, ee_ener, ekin_mol, &
213 : mulliken_order_p, &
214 : native_skala_exc_scf, &
215 : native_skala_total_scf, vscale
216 120127 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: native_skala_atom_force
217 : REAL(KIND=dp), DIMENSION(3, 3) :: h_stress, pv_loc
218 : TYPE(admm_type), POINTER :: admm_env
219 120127 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
220 : TYPE(cdft_control_type), POINTER :: cdft_control
221 : TYPE(cell_type), POINTER :: cell
222 : TYPE(cp_logger_type), POINTER :: logger
223 120127 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ksmat, matrix_vxc, mo_derivs
224 120127 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: ks_matrix, ks_matrix_im, matrix_h, &
225 120127 : matrix_h_im, matrix_s, matrix_vxc_kp, &
226 120127 : my_rho, rho_ao
227 : TYPE(dft_control_type), POINTER :: dft_control
228 120127 : TYPE(ecoul_1center_type), DIMENSION(:), POINTER :: ecoul_1c
229 : TYPE(harris_type), POINTER :: harris_env
230 : TYPE(kpoint_type), POINTER :: kpoints
231 : TYPE(local_rho_type), POINTER :: local_rho_set
232 : TYPE(lri_density_type), POINTER :: lri_density
233 : TYPE(lri_environment_type), POINTER :: lri_env
234 120127 : TYPE(lri_kind_type), DIMENSION(:), POINTER :: lri_v_int
235 : TYPE(mp_para_env_type), POINTER :: para_env
236 120127 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
237 : TYPE(pw_c1d_gs_type) :: rho_tot_gspace, v_hartree_gspace
238 : TYPE(pw_c1d_gs_type), POINTER :: rho_core
239 : TYPE(pw_env_type), POINTER :: pw_env
240 : TYPE(pw_poisson_type), POINTER :: poisson_env
241 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
242 120127 : TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r, v_rspace_embed, v_rspace_new, &
243 120127 : v_rspace_new_aux_fit, v_tau_rspace, &
244 120127 : v_tau_rspace_aux_fit
245 : TYPE(pw_r3d_rs_type), POINTER :: rho0_s_rs, rho_nlcc, rhoz_cneo_s_rs, v_hartree_rspace, &
246 : v_sccs_rspace, v_sic_rspace, v_spin_ddapc_rest_r, vee, vppl_rspace
247 : TYPE(qs_energy_type), POINTER :: energy
248 120127 : TYPE(qs_force_type), DIMENSION(:), POINTER :: force
249 120127 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
250 : TYPE(qs_ks_env_type), POINTER :: ks_env
251 : TYPE(qs_rho_type), POINTER :: rho, rho1, rho_struct, rho_xc
252 : TYPE(section_vals_type), POINTER :: ace_section, &
253 : adiabatic_rescaling_section, &
254 : gauxc_section, hfx_sections, input, &
255 : scf_section, xc_section
256 : TYPE(virial_type), POINTER :: virial
257 :
258 120127 : CALL timeset(routineN, handle)
259 120127 : NULLIFY (admm_env, atomic_kind_set, cell, dft_control, force, logger, mo_derivs, my_rho, &
260 120127 : rho_struct, para_env, pw_env, virial, vppl_rspace, &
261 120127 : ace_section, &
262 120127 : adiabatic_rescaling_section, hfx_sections, input, scf_section, &
263 120127 : xc_section, gauxc_section, matrix_h, matrix_h_im, matrix_s, auxbas_pw_pool, poisson_env, &
264 120127 : v_rspace_new, v_rspace_new_aux_fit, v_tau_rspace, v_tau_rspace_aux_fit, matrix_vxc, &
265 120127 : matrix_vxc_kp, &
266 120127 : vee, rho_nlcc, ks_env, ks_matrix, ks_matrix_im, rho, energy, rho_xc, rho_r, rho_ao, &
267 120127 : rho_core, particle_set, qs_kind_set, kpoints)
268 :
269 120127 : CPASSERT(ASSOCIATED(qs_env))
270 :
271 120127 : logger => cp_get_default_logger()
272 120127 : my_print = .TRUE.
273 120127 : IF (PRESENT(print_active)) my_print = print_active
274 120127 : use_gauxc_matrix = .FALSE.
275 120127 : native_skala_restore_exc = .FALSE.
276 :
277 : CALL get_qs_env(qs_env, &
278 : ks_env=ks_env, &
279 : dft_control=dft_control, &
280 : matrix_h_kp=matrix_h, &
281 : matrix_h_im_kp=matrix_h_im, &
282 : matrix_s_kp=matrix_s, &
283 : matrix_ks_kp=ks_matrix, &
284 : matrix_ks_im_kp=ks_matrix_im, &
285 : matrix_vxc=matrix_vxc, &
286 : matrix_vxc_kp=matrix_vxc_kp, &
287 : pw_env=pw_env, &
288 : cell=cell, &
289 : atomic_kind_set=atomic_kind_set, &
290 : para_env=para_env, &
291 : input=input, &
292 : virial=virial, &
293 : v_hartree_rspace=v_hartree_rspace, &
294 : vee=vee, &
295 : rho_nlcc=rho_nlcc, &
296 : rho=rho, &
297 : rho_core=rho_core, &
298 : rho_xc=rho_xc, &
299 : energy=energy, &
300 : force=force, &
301 : kpoints=kpoints, &
302 : do_kpoints=do_kpoints, &
303 : particle_set=particle_set, &
304 : qs_kind_set=qs_kind_set, &
305 120127 : natom=natom)
306 :
307 120127 : CALL qs_rho_get(rho, rho_r=rho_r, rho_ao_kp=rho_ao)
308 :
309 120127 : nimages = dft_control%nimages
310 120127 : nspins = dft_control%nspins
311 :
312 : ! remap pointer to allow for non-kpoint external ks matrix
313 120127 : IF (PRESENT(ext_ks_matrix)) ks_matrix(1:nspins, 1:1) => ext_ks_matrix(1:nspins)
314 :
315 120127 : use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
316 :
317 120127 : adiabatic_rescaling_section => section_vals_get_subs_vals(input, "DFT%XC%ADIABATIC_RESCALING")
318 120127 : CALL section_vals_get(adiabatic_rescaling_section, explicit=do_adiabatic_rescaling)
319 120127 : just_energy_xc = just_energy
320 120127 : IF (do_adiabatic_rescaling) THEN
321 : !! If we perform adiabatic rescaling, the xc potential has to be scaled by the xc- and
322 : !! HFX-energy. Thus, let us first calculate the energy
323 44 : just_energy_xc = .TRUE.
324 : END IF
325 :
326 120127 : CPASSERT(ASSOCIATED(matrix_h))
327 120127 : CPASSERT(ASSOCIATED(matrix_s))
328 120127 : CPASSERT(ASSOCIATED(rho))
329 120127 : CPASSERT(ASSOCIATED(pw_env))
330 120127 : CPASSERT(SIZE(ks_matrix, 1) > 0)
331 120127 : dokp = (nimages > 1)
332 :
333 : ! Setup the possible usage of DDAPC charges
334 : do_ddapc = dft_control%qs_control%ddapc_restraint .OR. &
335 : qs_env%cp_ddapc_ewald%do_decoupling .OR. &
336 : qs_env%cp_ddapc_ewald%do_qmmm_periodic_decpl .OR. &
337 120127 : qs_env%cp_ddapc_ewald%do_solvation
338 :
339 : ! Check if LRIGPW is used
340 120127 : lrigpw = dft_control%qs_control%lrigpw
341 120127 : rigpw = dft_control%qs_control%rigpw
342 120127 : IF (rigpw) THEN
343 26 : CPASSERT(nimages == 1)
344 : END IF
345 26 : IF (lrigpw .AND. rigpw) THEN
346 0 : CPABORT(" LRI and RI are not compatible")
347 : END IF
348 :
349 : ! Check for GAPW method : additional terms for local densities
350 120127 : gapw = dft_control%qs_control%gapw
351 120127 : gapw_xc = dft_control%qs_control%gapw_xc
352 120127 : IF (gapw_xc .AND. gapw) THEN
353 0 : CPABORT(" GAPW and GAPW_XC are not compatible")
354 : END IF
355 120127 : IF ((gapw .AND. lrigpw) .OR. (gapw_xc .AND. lrigpw)) THEN
356 0 : CPABORT(" GAPW/GAPW_XC and LRIGPW are not compatible")
357 : END IF
358 120127 : IF ((gapw .AND. rigpw) .OR. (gapw_xc .AND. rigpw)) THEN
359 0 : CPABORT(" GAPW/GAPW_XC and RIGPW are not compatible")
360 : END IF
361 :
362 120127 : do_ppl = dft_control%qs_control%do_ppl_method == do_ppl_grid
363 120127 : IF (do_ppl) THEN
364 60 : CPASSERT(.NOT. gapw)
365 60 : CALL get_qs_env(qs_env=qs_env, vppl=vppl_rspace)
366 : END IF
367 :
368 120127 : IF (gapw_xc) THEN
369 4032 : CPASSERT(ASSOCIATED(rho_xc))
370 : END IF
371 :
372 : ! gets the tmp grids
373 120127 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, poisson_env=poisson_env)
374 :
375 120127 : IF (gapw .AND. (poisson_env%parameters%solver == pw_poisson_implicit)) THEN
376 0 : CPABORT("The implicit Poisson solver cannot be used in conjunction with GAPW.")
377 : END IF
378 :
379 : ! *** Prepare densities for gapw ***
380 120127 : IF (gapw .OR. gapw_xc) THEN
381 24408 : CALL prepare_gapw_den(qs_env, do_rho0=(.NOT. gapw_xc))
382 : END IF
383 :
384 : ! Calculate the Hartree potential
385 120127 : CALL auxbas_pw_pool%create_pw(v_hartree_gspace)
386 120127 : CALL auxbas_pw_pool%create_pw(rho_tot_gspace)
387 :
388 120127 : scf_section => section_vals_get_subs_vals(input, "DFT%SCF")
389 : IF (BTEST(cp_print_key_should_output(logger%iter_info, scf_section, &
390 : "PRINT%DETAILED_ENERGY"), &
391 : cp_p_file) .AND. &
392 120127 : (.NOT. gapw) .AND. (.NOT. gapw_xc) .AND. &
393 : (.NOT. (poisson_env%parameters%solver == pw_poisson_implicit))) THEN
394 916 : CALL pw_zero(rho_tot_gspace)
395 916 : CALL calc_rho_tot_gspace(rho_tot_gspace, qs_env, rho, skip_nuclear_density=.TRUE.)
396 : CALL pw_poisson_solve(poisson_env, rho_tot_gspace, energy%e_hartree, &
397 916 : v_hartree_gspace)
398 916 : CALL pw_zero(rho_tot_gspace)
399 916 : CALL pw_zero(v_hartree_gspace)
400 : END IF
401 :
402 : ! Get the total density in g-space [ions + electrons]
403 120127 : CALL calc_rho_tot_gspace(rho_tot_gspace, qs_env, rho)
404 :
405 120127 : IF (qs_env%scf_control%gce%do_gce .AND. .NOT. dft_control%do_pcc) THEN
406 0 : CPABORT("GCE requires DFT%PLANAR_COUNTER_CHARGE to define the countercharge plane.")
407 : END IF
408 :
409 : ! Add the planar counter charge density
410 120127 : IF (dft_control%do_pcc) THEN
411 22 : CALL planar_counter_charge(rho_tot_gspace, dft_control%pcc_control, auxbas_pw_pool)
412 : END IF
413 :
414 120127 : IF (my_print) THEN
415 120105 : CALL print_densities(qs_env, rho)
416 : END IF
417 :
418 120127 : IF (dft_control%do_sccs) THEN
419 : ! Self-consistent continuum solvation (SCCS) model
420 : NULLIFY (v_sccs_rspace)
421 132 : ALLOCATE (v_sccs_rspace)
422 132 : CALL auxbas_pw_pool%create_pw(v_sccs_rspace)
423 :
424 132 : IF (poisson_env%parameters%solver == pw_poisson_implicit) THEN
425 0 : CPABORT("The implicit Poisson solver cannot be used together with SCCS.")
426 : END IF
427 :
428 132 : IF (use_virial .AND. calculate_forces) THEN
429 : CALL sccs(qs_env, rho_tot_gspace, v_hartree_gspace, v_sccs_rspace, &
430 0 : h_stress=h_stress)
431 0 : virial%pv_ehartree = virial%pv_ehartree + h_stress/REAL(para_env%num_pe, dp)
432 0 : virial%pv_virial = virial%pv_virial + h_stress/REAL(para_env%num_pe, dp)
433 : ELSE
434 132 : CALL sccs(qs_env, rho_tot_gspace, v_hartree_gspace, v_sccs_rspace)
435 : END IF
436 : ELSE
437 : ! Getting the Hartree energy and Hartree potential. Also getting the stress tensor
438 : ! from the Hartree term if needed. No nuclear force information here
439 119995 : IF (use_virial .AND. calculate_forces) THEN
440 434 : h_stress(:, :) = 0.0_dp
441 : CALL pw_poisson_solve(poisson_env, rho_tot_gspace, energy%hartree, &
442 : v_hartree_gspace, h_stress=h_stress, &
443 434 : rho_core=rho_core)
444 5642 : virial%pv_ehartree = virial%pv_ehartree + h_stress/REAL(para_env%num_pe, dp)
445 5642 : virial%pv_virial = virial%pv_virial + h_stress/REAL(para_env%num_pe, dp)
446 : ELSE
447 : CALL pw_poisson_solve(poisson_env, rho_tot_gspace, energy%hartree, &
448 119561 : v_hartree_gspace, rho_core=rho_core)
449 : END IF
450 : END IF
451 :
452 120127 : IF (dft_control%do_paep .OR. qs_env%scf_control%gce%do_gce) THEN
453 22 : CALL pw_transfer(v_hartree_gspace, v_hartree_rspace)
454 : CALL planar_averaged_v_hartree_3d(v_hartree_rspace, dft_control, qs_env%scf_control%gce%do_gce, &
455 22 : qs_env%scf_control%gce%ref_esp, para_env)
456 : END IF
457 :
458 : ! In case decouple periodic images and/or apply restraints to charges
459 120127 : IF (do_ddapc) THEN
460 : CALL qs_ks_ddapc(qs_env, auxbas_pw_pool, rho_tot_gspace, v_hartree_gspace, &
461 : v_spin_ddapc_rest_r, energy, calculate_forces, ks_matrix, &
462 1742 : just_energy)
463 : ELSE
464 118385 : dft_control%qs_control%ddapc_explicit_potential = .FALSE.
465 118385 : dft_control%qs_control%ddapc_restraint_is_spin = .FALSE.
466 118385 : IF (.NOT. just_energy) THEN
467 109161 : CALL pw_transfer(v_hartree_gspace, v_hartree_rspace)
468 109161 : CALL pw_scale(v_hartree_rspace, v_hartree_rspace%pw_grid%dvol)
469 : END IF
470 : END IF
471 120127 : CALL auxbas_pw_pool%give_back_pw(v_hartree_gspace)
472 :
473 120127 : IF (dft_control%correct_surf_dip) THEN
474 110 : IF (dft_control%surf_dip_correct_switch) THEN
475 110 : CALL calc_dipsurf_potential(qs_env, energy)
476 110 : energy%hartree = energy%hartree + energy%surf_dipole
477 : END IF
478 : END IF
479 :
480 : ! SIC
481 : CALL calc_v_sic_rspace(v_sic_rspace, energy, qs_env, dft_control, rho, poisson_env, &
482 120127 : just_energy, calculate_forces, auxbas_pw_pool)
483 :
484 : ! Check if CDFT constraint is needed
485 120127 : CALL qs_ks_cdft_constraint(qs_env, auxbas_pw_pool, calculate_forces, cdft_control)
486 :
487 : ! Adds the External Potential if requested
488 120127 : IF (dft_control%apply_external_potential) THEN
489 : ! Compute the energy due to the external potential
490 : ee_ener = 0.0_dp
491 728 : DO ispin = 1, nspins
492 728 : ee_ener = ee_ener + pw_integral_ab(rho_r(ispin), vee)
493 : END DO
494 364 : IF (.NOT. just_energy) THEN
495 364 : IF (gapw) THEN
496 : CALL get_qs_env(qs_env=qs_env, &
497 : rho0_s_rs=rho0_s_rs, &
498 42 : rhoz_cneo_s_rs=rhoz_cneo_s_rs)
499 42 : CPASSERT(ASSOCIATED(rho0_s_rs))
500 42 : IF (ASSOCIATED(rhoz_cneo_s_rs)) THEN
501 0 : CALL pw_axpy(rhoz_cneo_s_rs, rho0_s_rs)
502 : END IF
503 42 : ee_ener = ee_ener + pw_integral_ab(rho0_s_rs, vee)
504 42 : IF (ASSOCIATED(rhoz_cneo_s_rs)) THEN
505 0 : CALL pw_axpy(rhoz_cneo_s_rs, rho0_s_rs, -1.0_dp)
506 : END IF
507 : END IF
508 : END IF
509 : ! the sign accounts for the charge of the electrons
510 364 : energy%ee = -ee_ener
511 : END IF
512 :
513 : ! Adds the QM/MM potential
514 120127 : IF (qs_env%qmmm) THEN
515 : CALL qmmm_calculate_energy(qs_env=qs_env, &
516 : rho=rho_r, &
517 : v_qmmm=qs_env%ks_qmmm_env%v_qmmm_rspace, &
518 6306 : qmmm_energy=energy%qmmm_el)
519 6306 : IF (qs_env%qmmm_env_qm%image_charge) THEN
520 : CALL calculate_image_pot(v_hartree_rspace=v_hartree_rspace, &
521 : rho_hartree_gspace=rho_tot_gspace, &
522 : energy=energy, &
523 : qmmm_env=qs_env%qmmm_env_qm, &
524 60 : qs_env=qs_env)
525 60 : IF (.NOT. just_energy) THEN
526 : CALL add_image_pot_to_hartree_pot(v_hartree=v_hartree_rspace, &
527 : v_metal=qs_env%ks_qmmm_env%v_metal_rspace, &
528 60 : qs_env=qs_env)
529 60 : IF (calculate_forces) THEN
530 : CALL integrate_potential_devga_rspace( &
531 : potential=v_hartree_rspace, coeff=qs_env%image_coeff, &
532 : forces=qs_env%qmmm_env_qm%image_charge_pot%image_forcesMM, &
533 20 : qmmm_env=qs_env%qmmm_env_qm, qs_env=qs_env)
534 : END IF
535 : END IF
536 60 : CALL qs_env%ks_qmmm_env%v_metal_rspace%release()
537 60 : DEALLOCATE (qs_env%ks_qmmm_env%v_metal_rspace)
538 : END IF
539 6306 : IF (.NOT. just_energy) THEN
540 : CALL qmmm_modify_hartree_pot(v_hartree=v_hartree_rspace, &
541 6222 : v_qmmm=qs_env%ks_qmmm_env%v_qmmm_rspace, scale=1.0_dp)
542 : END IF
543 : END IF
544 120127 : CALL auxbas_pw_pool%give_back_pw(rho_tot_gspace)
545 :
546 : ! SMEAGOL interface
547 120127 : IF (dft_control%smeagol_control%smeagol_enabled .AND. &
548 : dft_control%smeagol_control%run_type == smeagol_runtype_emtransport) THEN
549 0 : CPASSERT(ASSOCIATED(dft_control%smeagol_control%aux))
550 : CALL smeagol_shift_v_hartree(v_hartree_rspace, cell, &
551 : dft_control%smeagol_control%aux%HartreeLeadsLeft, &
552 : dft_control%smeagol_control%aux%HartreeLeadsRight, &
553 : dft_control%smeagol_control%aux%HartreeLeadsBottom, &
554 : dft_control%smeagol_control%aux%VBias, &
555 : dft_control%smeagol_control%aux%minL, &
556 : dft_control%smeagol_control%aux%maxR, &
557 : dft_control%smeagol_control%aux%isexplicit_maxR, &
558 0 : dft_control%smeagol_control%aux%isexplicit_HartreeLeadsBottom)
559 : END IF
560 :
561 : ! calculate the density matrix for the fitted mo_coeffs
562 120127 : IF (dft_control%do_admm) THEN
563 13020 : IF (PRESENT(ext_xc_section)) THEN
564 0 : CALL hfx_admm_init(qs_env, calculate_forces, ext_xc_section)
565 : ELSE
566 13020 : CALL hfx_admm_init(qs_env, calculate_forces)
567 : END IF
568 :
569 13020 : IF (dft_control%do_admm_mo) THEN
570 12806 : IF (qs_env%run_rtp) THEN
571 92 : CALL rtp_admm_calc_rho_aux(qs_env)
572 : ELSE
573 12714 : IF (dokp) THEN
574 156 : CALL admm_mo_calc_rho_aux_kp(qs_env)
575 : ELSE
576 12558 : CALL admm_mo_calc_rho_aux(qs_env)
577 : END IF
578 : END IF
579 214 : ELSEIF (dft_control%do_admm_dm) THEN
580 214 : CALL admm_dm_calc_rho_aux(qs_env)
581 : END IF
582 : END IF
583 :
584 : ! only activate stress calculation if
585 120127 : IF (use_virial .AND. calculate_forces) virial%pv_calculate = .TRUE.
586 :
587 : ! *** calculate the xc potential on the pw density ***
588 : ! *** associates v_rspace_new if the xc potential needs to be computed.
589 : ! If we do wavefunction fitting, we need the vxc_potential in the auxiliary basis set
590 120127 : IF (dft_control%do_admm) THEN
591 13020 : CALL get_qs_env(qs_env, admm_env=admm_env)
592 13020 : xc_section => admm_env%xc_section_aux
593 13020 : CALL get_admm_env(admm_env, rho_aux_fit=rho_struct)
594 :
595 : ! here we ignore a possible vdW section in admm_env%xc_section_aux
596 : CALL qs_vxc_create(ks_env=ks_env, rho_struct=rho_struct, xc_section=xc_section, &
597 : vxc_rho=v_rspace_new_aux_fit, vxc_tau=v_tau_rspace_aux_fit, exc=energy%exc_aux_fit, &
598 13020 : just_energy=just_energy_xc)
599 :
600 13020 : IF (admm_env%do_gapw) THEN
601 : !compute the potential due to atomic densities
602 : CALL calculate_vxc_atom(qs_env, energy_only=just_energy_xc, exc1=energy%exc1_aux_fit, &
603 : kind_set_external=admm_env%admm_gapw_env%admm_kind_set, &
604 : xc_section_external=xc_section, &
605 4394 : rho_atom_set_external=admm_env%admm_gapw_env%local_rho_set%rho_atom_set)
606 :
607 : END IF
608 :
609 13020 : NULLIFY (rho_struct)
610 :
611 13020 : IF (use_virial .AND. calculate_forces) THEN
612 20 : vscale = 1.0_dp
613 : !Note: ADMMS and ADMMP stress tensor only for closed-shell calculations
614 20 : IF (admm_env%do_admms) vscale = admm_env%gsi(1)**(2.0_dp/3.0_dp)
615 20 : IF (admm_env%do_admmp) vscale = admm_env%gsi(1)**2
616 260 : virial%pv_exc = virial%pv_exc - vscale*virial%pv_xc
617 260 : 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 13020 : xc_section => admm_env%xc_section_primary
621 : ELSE
622 107107 : 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 107107 : IF (PRESENT(ext_xc_section)) xc_section => ext_xc_section
625 : END IF
626 :
627 120127 : IF (gapw_xc) THEN
628 4032 : CALL get_qs_env(qs_env=qs_env, rho_xc=rho_struct)
629 : ELSE
630 116095 : CALL get_qs_env(qs_env=qs_env, rho=rho_struct)
631 : END IF
632 :
633 : ! zmp
634 120127 : IF (dft_control%apply_external_density .OR. dft_control%apply_external_vxc) THEN
635 0 : energy%exc = 0.0_dp
636 0 : CALL calculate_zmp_potential(qs_env, v_rspace_new, rho, exc=energy%exc)
637 : ELSE
638 : ! Embedding potential (runs regardless of XC method)
639 120127 : IF (dft_control%apply_embed_pot) THEN
640 868 : NULLIFY (v_rspace_embed)
641 868 : energy%embed_corr = 0.0_dp
642 : CALL get_embed_potential_energy(qs_env, rho, v_rspace_embed, dft_control, &
643 868 : energy%embed_corr, just_energy)
644 : END IF
645 :
646 : ! Everything else, either via GauXC or manual XC computation
647 120127 : IF (dft_control%use_gauxc) THEN
648 522 : IF (xc_section_uses_native_skala_grid(xc_section)) THEN
649 144 : CALL ensure_native_skala_grid_scope(xc_section)
650 144 : IF (gapw_xc) THEN
651 0 : CPABORT(native_skala_gapw_xc_msg)
652 : END IF
653 144 : IF (gapw) THEN
654 16 : DO ikind = 1, SIZE(qs_kind_set)
655 : IF (qs_kind_set(ikind)%paw_atom .AND. .NOT. &
656 8 : qs_kind_set(ikind)%gpw_type_forced .AND. &
657 : (ASSOCIATED(qs_kind_set(ikind)%gth_potential) .OR. &
658 8 : ASSOCIATED(qs_kind_set(ikind)%sgp_potential))) THEN
659 : CALL cp_abort(__LOCATION__, &
660 : "Native SKALA grid evaluation with METHOD GAPW and "// &
661 : "pseudopotentials requires KIND%GPW_TYPE. PAW/one-center "// &
662 0 : "GAPW+GTH/ECP is not implemented.")
663 : END IF
664 : END DO
665 : END IF
666 144 : IF ((.NOT. do_kpoints) .AND. nimages /= 1) THEN
667 : CALL cp_abort(__LOCATION__, &
668 : "Native SKALA grid evaluation supports multiple images only "// &
669 0 : "for k-point calculations.")
670 : END IF
671 144 : IF (do_kpoints) THEN
672 0 : CPASSERT(ASSOCIATED(kpoints))
673 0 : gauxc_section => get_gauxc_section(xc_section)
674 0 : CPASSERT(ASSOCIATED(gauxc_section))
675 0 : CALL section_vals_val_get(gauxc_section, "NATIVE_GRID_USE_CUDA", l_val=native_grid_use_cuda)
676 0 : IF (.NOT. native_grid_use_cuda) THEN
677 : CALL cp_abort(__LOCATION__, &
678 : "Native SKALA grid evaluation with k-points currently requires "// &
679 : "GAUXC%NATIVE_GRID_USE_CUDA T. The CPU TorchScript path can "// &
680 : "destabilize the k-point diagonalization through "// &
681 : "libtorch_cpu/OpenBLAS library interactions; use the CUDA SKALA model/path for "// &
682 0 : "k-point runs.")
683 : END IF
684 : END IF
685 144 : IF (dft_control%roks) THEN
686 0 : CPABORT("Native SKALA grid evaluation does not support ROKS.")
687 : END IF
688 144 : IF (dft_control%do_admm) THEN
689 0 : CPABORT("Native SKALA grid evaluation does not support ADMM.")
690 : END IF
691 : ! Force/stress rebuilds re-enter this path for derivatives and VXC only;
692 : ! keep the already evaluated SCF energy contribution.
693 144 : native_skala_restore_exc = calculate_forces
694 144 : IF (native_skala_restore_exc) THEN
695 16 : native_skala_exc_scf = energy%exc
696 16 : native_skala_total_scf = energy%total
697 : END IF
698 144 : IF (calculate_forces) THEN
699 48 : ALLOCATE (native_skala_atom_force(3, natom))
700 : CALL qs_vxc_create(ks_env=ks_env, rho_struct=rho_struct, xc_section=xc_section, &
701 : vxc_rho=v_rspace_new, vxc_tau=v_tau_rspace, exc=energy%exc, &
702 : edisp=edisp, dispersion_env=qs_env%dispersion_env, &
703 : just_energy=just_energy_xc, &
704 16 : native_skala_atom_force=native_skala_atom_force)
705 16 : CPASSERT(ASSOCIATED(force))
706 16 : CPASSERT(ASSOCIATED(atomic_kind_set))
707 16 : CALL get_atomic_kind_set(atomic_kind_set, atom_of_kind=atom_of_kind, kind_of=kind_of)
708 48 : DO iatom = 1, natom
709 32 : ikind = kind_of(iatom)
710 32 : atom_a = atom_of_kind(iatom)
711 : force(ikind)%rho_elec(:, atom_a) = force(ikind)%rho_elec(:, atom_a) + &
712 144 : native_skala_atom_force(:, iatom)
713 : END DO
714 32 : DEALLOCATE (atom_of_kind, kind_of, native_skala_atom_force)
715 : ELSE
716 : CALL qs_vxc_create(ks_env=ks_env, rho_struct=rho_struct, xc_section=xc_section, &
717 : vxc_rho=v_rspace_new, vxc_tau=v_tau_rspace, exc=energy%exc, &
718 : edisp=edisp, dispersion_env=qs_env%dispersion_env, &
719 128 : just_energy=just_energy_xc)
720 : END IF
721 144 : IF (native_skala_restore_exc) energy%exc = native_skala_exc_scf
722 144 : IF (gapw) THEN
723 8 : CALL calculate_vxc_atom(qs_env, just_energy_xc, energy%exc1, xc_section_external=xc_section)
724 : END IF
725 144 : IF (edisp /= 0.0_dp) energy%dispersion = edisp
726 144 : IF (qs_env%requires_matrix_vxc .AND. ASSOCIATED(v_rspace_new)) THEN
727 0 : IF (do_kpoints) THEN
728 0 : CALL compute_matrix_vxc_kp(qs_env=qs_env, v_rspace=v_rspace_new, matrix_vxc_kp=matrix_vxc_kp)
729 0 : CALL set_ks_env(ks_env, matrix_vxc_kp=matrix_vxc_kp)
730 : ELSE
731 0 : CALL compute_matrix_vxc(qs_env=qs_env, v_rspace=v_rspace_new, matrix_vxc=matrix_vxc)
732 0 : CALL set_ks_env(ks_env, matrix_vxc=matrix_vxc)
733 : END IF
734 : END IF
735 : ELSE
736 378 : IF (gapw_xc) THEN
737 : CALL cp_abort(__LOCATION__, &
738 : "GauXC with METHOD GAPW_XC is unsupported. The "// &
739 0 : "GAPW_XC one-center XC correction needs a dedicated GauXC design.")
740 : END IF
741 378 : use_gauxc_matrix = .TRUE.
742 378 : CALL apply_gauxc(qs_env, xc_section, calculate_forces)
743 : END IF
744 : ELSE
745 : CALL qs_vxc_create(ks_env=ks_env, rho_struct=rho_struct, xc_section=xc_section, &
746 : vxc_rho=v_rspace_new, vxc_tau=v_tau_rspace, exc=energy%exc, &
747 : edisp=edisp, dispersion_env=qs_env%dispersion_env, &
748 119605 : just_energy=just_energy_xc)
749 119605 : IF (edisp /= 0.0_dp) energy%dispersion = edisp
750 119605 : IF (qs_env%requires_matrix_vxc .AND. ASSOCIATED(v_rspace_new)) THEN
751 2 : CALL compute_matrix_vxc(qs_env=qs_env, v_rspace=v_rspace_new, matrix_vxc=matrix_vxc)
752 2 : CALL set_ks_env(ks_env, matrix_vxc=matrix_vxc)
753 : END IF
754 :
755 119605 : IF (gapw .OR. gapw_xc) THEN
756 24390 : CALL calculate_vxc_atom(qs_env, just_energy_xc, energy%exc1, xc_section_external=xc_section)
757 : END IF
758 : END IF
759 : END IF
760 :
761 : ! set hartree and xc potentials for use in Harris method
762 120127 : IF (qs_env%harris_method) THEN
763 80 : CALL get_qs_env(qs_env, harris_env=harris_env)
764 80 : CALL harris_set_potentials(harris_env, v_hartree_rspace, v_rspace_new)
765 : END IF
766 :
767 120127 : NULLIFY (rho_struct)
768 120127 : IF (use_virial .AND. calculate_forces) THEN
769 5642 : virial%pv_exc = virial%pv_exc - virial%pv_xc
770 5642 : virial%pv_virial = virial%pv_virial - virial%pv_xc
771 : END IF
772 :
773 : ! *** Add Hartree-Fock contribution if required ***
774 120127 : hfx_sections => section_vals_get_subs_vals(xc_section, "HF")
775 120127 : CALL section_vals_get(hfx_sections, explicit=do_hfx)
776 :
777 120127 : ace_active = .FALSE.
778 120127 : ace_rebuild_frequency = 1
779 :
780 120127 : IF (do_hfx) THEN
781 28628 : ace_section => section_vals_get_subs_vals(hfx_sections, "ACE")
782 28628 : IF (ASSOCIATED(ace_section)) THEN
783 28628 : CALL section_vals_val_get(ace_section, "ACTIVE", l_val=ace_active)
784 28628 : CALL section_vals_val_get(ace_section, "REBUILD_FREQUENCY", i_val=ace_rebuild_frequency)
785 : END IF
786 : END IF
787 :
788 120127 : IF (do_hfx) THEN
789 28628 : IF (dokp) THEN
790 274 : IF (ace_active) THEN
791 0 : CPABORT("ACE-HFX for k-points is not implemented yet")
792 : ELSE
793 274 : CALL hfx_ks_matrix_kp(qs_env, ks_matrix, energy, calculate_forces)
794 : END IF
795 :
796 : ELSE
797 : ! ext_xc_section may contain a hfx section
798 28354 : IF (ace_active) THEN
799 : CALL hfx_ace_ks_matrix(qs_env, ks_matrix, rho, energy, calculate_forces, &
800 : just_energy, v_rspace_new, v_tau_rspace, &
801 48 : ace_rebuild_frequency, ext_xc_section=xc_section)
802 : ELSE
803 : CALL hfx_ks_matrix(qs_env, ks_matrix, rho, energy, calculate_forces, &
804 28306 : just_energy, v_rspace_new, v_tau_rspace, ext_xc_section=xc_section)
805 : END IF
806 : END IF
807 : END IF !do_hfx
808 :
809 120127 : IF (do_ppl .AND. calculate_forces) THEN
810 12 : CPASSERT(.NOT. gapw)
811 26 : DO ispin = 1, nspins
812 26 : CALL integrate_ppl_rspace(rho_r(ispin), qs_env)
813 : END DO
814 : END IF
815 :
816 120127 : IF (ASSOCIATED(rho_nlcc) .AND. calculate_forces) THEN
817 72 : DO ispin = 1, nspins
818 36 : CALL integrate_rho_nlcc(v_rspace_new(ispin), qs_env)
819 72 : IF (dft_control%do_admm) CALL integrate_rho_nlcc(v_rspace_new_aux_fit(ispin), qs_env)
820 : END DO
821 : END IF
822 :
823 : ! calculate KG correction
824 120127 : IF (dft_control%qs_control%do_kg .AND. just_energy) THEN
825 :
826 12 : CPASSERT(nimages == 1)
827 12 : ksmat => ks_matrix(:, 1)
828 12 : CALL kg_ekin_subset(qs_env, ksmat, ekin_mol, calculate_forces, do_kernel=.FALSE.)
829 :
830 : ! subtract kg corr from the total energy
831 12 : energy%exc = energy%exc - ekin_mol
832 :
833 : END IF
834 :
835 : ! *** Single atom contributions ***
836 120127 : IF (.NOT. just_energy) THEN
837 110519 : IF (calculate_forces) THEN
838 : ! Getting nuclear force contribution from the core charge density
839 5913 : IF ((poisson_env%parameters%solver == pw_poisson_implicit) .AND. &
840 : (poisson_env%parameters%dielectric_params%dielec_core_correction)) THEN
841 28 : BLOCK
842 : TYPE(pw_r3d_rs_type) :: v_minus_veps
843 28 : CALL auxbas_pw_pool%create_pw(v_minus_veps)
844 28 : CALL pw_copy(v_hartree_rspace, v_minus_veps)
845 28 : CALL pw_axpy(poisson_env%implicit_env%v_eps, v_minus_veps, -v_hartree_rspace%pw_grid%dvol)
846 28 : CALL integrate_v_core_rspace(v_minus_veps, qs_env)
847 28 : CALL auxbas_pw_pool%give_back_pw(v_minus_veps)
848 : END BLOCK
849 : ELSE
850 5885 : CALL integrate_v_core_rspace(v_hartree_rspace, qs_env)
851 : END IF
852 : END IF
853 :
854 110519 : IF (.NOT. do_hfx) THEN
855 : ! Initialize the Kohn-Sham matrix with the core Hamiltonian matrix
856 : ! (sets ks sparsity equal to matrix_h sparsity)
857 183565 : DO ispin = 1, nspins
858 662021 : DO img = 1, nimages
859 478456 : CALL dbcsr_get_info(ks_matrix(ispin, img)%matrix, name=name) ! keep the name
860 577748 : CALL dbcsr_copy(ks_matrix(ispin, img)%matrix, matrix_h(1, img)%matrix, name=name)
861 : END DO
862 : END DO
863 : ! imaginary part if required
864 84273 : IF (qs_env%run_rtp) THEN
865 2036 : IF (dft_control%rtp_control%velocity_gauge) THEN
866 150 : CPASSERT(ASSOCIATED(matrix_h_im))
867 150 : CPASSERT(ASSOCIATED(ks_matrix_im))
868 300 : DO ispin = 1, nspins
869 450 : DO img = 1, nimages
870 150 : CALL dbcsr_get_info(ks_matrix_im(ispin, img)%matrix, name=name) ! keep the name
871 300 : CALL dbcsr_copy(ks_matrix_im(ispin, img)%matrix, matrix_h_im(1, img)%matrix, name=name)
872 : END DO
873 : END DO
874 : END IF
875 : END IF
876 : END IF
877 :
878 110519 : IF (use_virial .AND. calculate_forces) THEN
879 5642 : pv_loc = virial%pv_virial
880 : END IF
881 : ! sum up potentials and integrate
882 : ! Pointing my_rho to the density matrix rho_ao
883 110519 : my_rho => rho_ao
884 :
885 : CALL sum_up_and_integrate(qs_env, ks_matrix, rho, my_rho, vppl_rspace, &
886 : v_rspace_new, v_rspace_new_aux_fit, v_tau_rspace, v_tau_rspace_aux_fit, &
887 : v_sic_rspace, v_spin_ddapc_rest_r, v_sccs_rspace, v_rspace_embed, &
888 110519 : cdft_control, calculate_forces)
889 :
890 110519 : IF (use_gauxc_matrix) THEN
891 378 : IF (dokp) THEN
892 0 : CALL get_qs_env(qs_env=qs_env, matrix_vxc_kp=matrix_vxc_kp)
893 0 : CPASSERT(ASSOCIATED(matrix_vxc_kp))
894 0 : DO ispin = 1, nspins
895 0 : DO img = 1, nimages
896 : CALL dbcsr_add(ks_matrix(ispin, img)%matrix, matrix_vxc_kp(ispin, img)%matrix, &
897 0 : 1.0_dp, 1.0_dp)
898 : END DO
899 : END DO
900 : ELSE
901 378 : CALL get_qs_env(qs_env=qs_env, matrix_vxc=matrix_vxc)
902 378 : CPASSERT(ASSOCIATED(matrix_vxc))
903 378 : CPASSERT(nimages == 1)
904 778 : DO ispin = 1, nspins
905 778 : CALL dbcsr_add(ks_matrix(ispin, 1)%matrix, matrix_vxc(ispin)%matrix, 1.0_dp, 1.0_dp)
906 : END DO
907 : END IF
908 : END IF
909 :
910 110519 : IF (gapw .OR. gapw_xc) THEN
911 23626 : IF (calculate_forces) THEN
912 702 : IF (gapw_xc) THEN
913 112 : CALL get_qs_env(qs_env=qs_env, rho_xc=rho_struct)
914 : ELSE
915 590 : CALL get_qs_env(qs_env=qs_env, rho=rho_struct)
916 : END IF
917 702 : NULLIFY (rho1)
918 702 : IF (dft_control%use_gauxc .AND. gapw) THEN
919 : ! GauXC evaluates GAPW XC directly on its molecular quadrature
920 : ! grid. The native accurate-XCINT force correction applies to
921 : ! CP2K's regular-grid XC density and would otherwise try to
922 : ! evaluate the GAUXC section through xc_derivatives.
923 : CONTINUE
924 : ELSE
925 698 : CALL accint_weight_force(qs_env, rho_struct, rho1, 0, xc_section)
926 : END IF
927 : !
928 702 : IF (dft_control%do_admm) THEN
929 90 : CALL get_qs_env(qs_env, admm_env=admm_env)
930 90 : xc_section => admm_env%xc_section_aux
931 90 : CALL get_admm_env(admm_env, rho_aux_fit=rho_struct)
932 90 : vscale = 1.0_dp
933 90 : IF (admm_env%do_admmp) THEN
934 8 : vscale = admm_env%gsi(1)**2
935 82 : ELSE IF (admm_env%do_admms) THEN
936 6 : vscale = admm_env%gsi(1)**(2.0_dp/3.0_dp)
937 : END IF
938 90 : CALL accint_weight_force(qs_env, rho_struct, rho1, 0, xc_section, force_scale=vscale)
939 : END IF
940 : END IF
941 : END IF
942 :
943 110519 : IF (use_virial .AND. calculate_forces) THEN
944 5642 : virial%pv_ehartree = virial%pv_ehartree + (virial%pv_virial - pv_loc)
945 : END IF
946 110519 : IF (dft_control%qs_control%do_kg) THEN
947 982 : CPASSERT(nimages == 1)
948 982 : ksmat => ks_matrix(:, 1)
949 :
950 982 : IF (use_virial .AND. calculate_forces) THEN
951 208 : pv_loc = virial%pv_virial
952 : END IF
953 :
954 982 : CALL kg_ekin_subset(qs_env, ksmat, ekin_mol, calculate_forces, do_kernel=.FALSE.)
955 : ! subtract kg corr from the total energy
956 982 : energy%exc = energy%exc - ekin_mol
957 :
958 : ! virial corrections
959 982 : IF (use_virial .AND. calculate_forces) THEN
960 :
961 : ! Integral contribution
962 208 : virial%pv_ehartree = virial%pv_ehartree + (virial%pv_virial - pv_loc)
963 :
964 : ! GGA contribution
965 208 : virial%pv_exc = virial%pv_exc + virial%pv_xc
966 208 : virial%pv_virial = virial%pv_virial + virial%pv_xc
967 208 : virial%pv_xc = 0.0_dp
968 : END IF
969 : END IF
970 :
971 : ELSE
972 : IF (do_hfx) THEN
973 : IF (.FALSE.) THEN
974 : CPWARN("KS matrix no longer correct. Check possible problems with property calculations!")
975 : END IF
976 : END IF
977 : END IF ! .NOT. just energy
978 120127 : IF (dft_control%qs_control%ddapc_explicit_potential) THEN
979 164 : CALL auxbas_pw_pool%give_back_pw(v_spin_ddapc_rest_r)
980 164 : DEALLOCATE (v_spin_ddapc_rest_r)
981 : END IF
982 :
983 120127 : IF (calculate_forces .AND. dft_control%qs_control%cdft) THEN
984 118 : IF (.NOT. cdft_control%transfer_pot) THEN
985 212 : DO iatom = 1, SIZE(cdft_control%group)
986 114 : CALL auxbas_pw_pool%give_back_pw(cdft_control%group(iatom)%weight)
987 212 : DEALLOCATE (cdft_control%group(iatom)%weight)
988 : END DO
989 98 : IF (cdft_control%atomic_charges) THEN
990 78 : DO iatom = 1, cdft_control%natoms
991 78 : CALL auxbas_pw_pool%give_back_pw(cdft_control%charge(iatom))
992 : END DO
993 26 : DEALLOCATE (cdft_control%charge)
994 : END IF
995 98 : IF (cdft_control%type == outer_scf_becke_constraint .AND. &
996 : cdft_control%becke_control%cavity_confine) THEN
997 88 : IF (.NOT. ASSOCIATED(cdft_control%becke_control%cavity_mat)) THEN
998 64 : CALL auxbas_pw_pool%give_back_pw(cdft_control%becke_control%cavity)
999 : ELSE
1000 24 : DEALLOCATE (cdft_control%becke_control%cavity_mat)
1001 : END IF
1002 10 : ELSE IF (cdft_control%type == outer_scf_hirshfeld_constraint) THEN
1003 2 : IF (ASSOCIATED(cdft_control%hirshfeld_control%hirshfeld_env%fnorm)) THEN
1004 0 : CALL auxbas_pw_pool%give_back_pw(cdft_control%hirshfeld_control%hirshfeld_env%fnorm)
1005 : END IF
1006 : END IF
1007 98 : IF (ASSOCIATED(cdft_control%charges_fragment)) DEALLOCATE (cdft_control%charges_fragment)
1008 98 : cdft_control%save_pot = .FALSE.
1009 98 : cdft_control%need_pot = .TRUE.
1010 98 : cdft_control%external_control = .FALSE.
1011 : END IF
1012 : END IF
1013 :
1014 120127 : IF (dft_control%do_sccs) THEN
1015 132 : CALL auxbas_pw_pool%give_back_pw(v_sccs_rspace)
1016 132 : DEALLOCATE (v_sccs_rspace)
1017 : END IF
1018 :
1019 120127 : IF (gapw) THEN
1020 20376 : IF (dft_control%apply_external_potential) THEN
1021 : ! Integrals of the Hartree potential with g0_soft
1022 : CALL qmmm_modify_hartree_pot(v_hartree=v_hartree_rspace, &
1023 42 : v_qmmm=vee, scale=-1.0_dp)
1024 : END IF
1025 20376 : CALL integrate_vhg0_rspace(qs_env, v_hartree_rspace, para_env, calculate_forces)
1026 : ! Place Vh_1c_gg_integrals after integrate_vhg0_rspace for CNEO calculations
1027 : ! because vhg0 integral is needed to build the complete nuclear equation
1028 20376 : CALL get_qs_env(qs_env, ecoul_1c=ecoul_1c, local_rho_set=local_rho_set)
1029 : CALL Vh_1c_gg_integrals(qs_env, energy%hartree_1c, ecoul_1c, local_rho_set, para_env, tddft=.FALSE., &
1030 20376 : core_2nd=.FALSE.)
1031 : ! CNEO quantum nuclear core energy (kinetic + Z*erfc(r)/r potential from classical nuclei)
1032 20376 : energy%core_cneo = 0.0_dp
1033 20376 : IF (ASSOCIATED(local_rho_set%rhoz_cneo_set)) THEN
1034 184 : DO iatom = 1, SIZE(local_rho_set%rhoz_cneo_set)
1035 184 : energy%core_cneo = energy%core_cneo + local_rho_set%rhoz_cneo_set(iatom)%e_core
1036 : END DO
1037 : END IF
1038 : END IF
1039 :
1040 120127 : IF (gapw .OR. gapw_xc) THEN
1041 : ! Single atom contributions in the KS matrix ***
1042 24408 : CALL update_ks_atom(qs_env, ks_matrix, rho_ao, calculate_forces)
1043 24408 : IF (dft_control%do_admm) THEN
1044 : !Single atom contribution to the AUX matrices
1045 : !Note: also update ks_aux_fit matrix in case of rtp
1046 4394 : CALL admm_update_ks_atom(qs_env, calculate_forces)
1047 : END IF
1048 : END IF
1049 :
1050 : !Calculation of Mulliken restraint, if requested
1051 : CALL qs_ks_mulliken_restraint(energy, dft_control, just_energy, para_env, &
1052 120127 : ks_matrix, matrix_s, rho, mulliken_order_p)
1053 :
1054 : ! Add DFT+U contribution, if requested
1055 120127 : IF (dft_control%dft_plus_u) THEN
1056 1768 : IF (just_energy) THEN
1057 616 : CALL plus_u(qs_env=qs_env)
1058 : ELSE
1059 1152 : CALL plus_u(qs_env=qs_env, matrix_h=ks_matrix)
1060 : END IF
1061 : ELSE
1062 118359 : energy%dft_plus_u = 0.0_dp
1063 : END IF
1064 :
1065 : ! At this point the ks matrix should be up to date, filter it if requested
1066 263957 : DO ispin = 1, nspins
1067 801081 : DO img = 1, nimages
1068 : CALL dbcsr_filter(ks_matrix(ispin, img)%matrix, &
1069 680954 : dft_control%qs_control%eps_filter_matrix)
1070 : END DO
1071 : END DO
1072 :
1073 : !** merge the auxiliary KS matrix and the primary one
1074 120127 : IF (dft_control%do_admm_mo) THEN
1075 12806 : IF (qs_env%run_rtp) THEN
1076 92 : CALL rtp_admm_merge_ks_matrix(qs_env)
1077 : ELSE
1078 12714 : CALL admm_mo_merge_ks_matrix(qs_env)
1079 : END IF
1080 107321 : ELSEIF (dft_control%do_admm_dm) THEN
1081 214 : CALL admm_dm_merge_ks_matrix(qs_env)
1082 : END IF
1083 :
1084 : ! External field (nonperiodic case)
1085 120127 : CALL qs_efield_local_operator(qs_env, just_energy, calculate_forces)
1086 :
1087 : ! Right now we can compute the orbital derivative here, as it depends currently only on the available
1088 : ! Kohn-Sham matrix. This might change in the future, in which case more pieces might need to be assembled
1089 : ! from this routine, notice that this part of the calculation in not linear scaling
1090 : ! right now this operation is only non-trivial because of occupation numbers and the restricted keyword
1091 120127 : IF (qs_env%requires_mo_derivs .AND. .NOT. just_energy .AND. .NOT. qs_env%run_rtp) THEN
1092 44075 : CALL get_qs_env(qs_env, mo_derivs=mo_derivs)
1093 44075 : CPASSERT(nimages == 1)
1094 44075 : ksmat => ks_matrix(:, 1)
1095 44075 : CALL calc_mo_derivatives(qs_env, ksmat, mo_derivs)
1096 : END IF
1097 :
1098 : ! ADMM overlap forces
1099 120127 : IF (calculate_forces .AND. dft_control%do_admm) THEN
1100 316 : IF (dokp) THEN
1101 30 : CALL calc_admm_ovlp_forces_kp(qs_env)
1102 : ELSE
1103 286 : CALL calc_admm_ovlp_forces(qs_env)
1104 : END IF
1105 : END IF
1106 :
1107 : ! deal with low spin roks
1108 : CALL low_spin_roks(energy, qs_env, dft_control, do_hfx, just_energy, &
1109 120127 : calculate_forces, auxbas_pw_pool)
1110 :
1111 : ! deal with sic on explicit orbitals
1112 : CALL sic_explicit_orbitals(energy, qs_env, dft_control, poisson_env, just_energy, &
1113 120127 : calculate_forces, auxbas_pw_pool)
1114 :
1115 : ! Periodic external field
1116 120127 : CALL qs_efield_berry_phase(qs_env, just_energy, calculate_forces)
1117 :
1118 : ! adds s2_restraint energy and orbital derivatives
1119 : CALL qs_ks_s2_restraint(dft_control, qs_env, matrix_s, &
1120 120127 : energy, calculate_forces, just_energy)
1121 :
1122 120127 : IF (do_ppl) THEN
1123 : ! update core energy for grid based local pseudopotential
1124 60 : ecore_ppl = 0._dp
1125 126 : DO ispin = 1, nspins
1126 126 : ecore_ppl = ecore_ppl + pw_integral_ab(vppl_rspace, rho_r(ispin))
1127 : END DO
1128 60 : energy%core = energy%core + ecore_ppl
1129 : END IF
1130 :
1131 120127 : IF (lrigpw) THEN
1132 : ! update core energy for ppl_ri method
1133 432 : CALL get_qs_env(qs_env, lri_env=lri_env, lri_density=lri_density)
1134 432 : IF (lri_env%ppl_ri) THEN
1135 8 : ecore_ppl = 0._dp
1136 16 : DO ispin = 1, nspins
1137 8 : lri_v_int => lri_density%lri_coefs(ispin)%lri_kinds
1138 16 : CALL v_int_ppl_energy(qs_env, lri_v_int, ecore_ppl)
1139 : END DO
1140 8 : energy%core = energy%core + ecore_ppl
1141 : END IF
1142 : END IF
1143 :
1144 : ! Sum all energy terms to obtain the total energy
1145 : energy%total = energy%core_overlap + energy%core_self + energy%core_cneo + energy%core + &
1146 : energy%hartree + energy%hartree_1c + energy%exc + energy%exc1 + energy%ex + &
1147 : energy%dispersion + energy%gcp + energy%qmmm_el + energy%mulliken + &
1148 : SUM(energy%ddapc_restraint) + energy%s2_restraint + &
1149 : energy%dft_plus_u + energy%kTS + &
1150 : energy%efield + energy%efield_core + energy%ee + &
1151 : energy%ee_core + energy%exc_aux_fit + energy%image_charge + &
1152 240358 : energy%sccs_pol + energy%cdft + energy%exc1_aux_fit
1153 :
1154 120127 : IF (dft_control%apply_embed_pot) energy%total = energy%total + energy%embed_corr
1155 :
1156 120127 : IF (native_skala_restore_exc) energy%total = native_skala_total_scf
1157 :
1158 120127 : IF (abnormal_value(energy%total)) &
1159 0 : CPABORT("KS energy is an abnormal value (NaN/Inf).")
1160 :
1161 : ! Print detailed energy
1162 120127 : IF (my_print) THEN
1163 120105 : CALL print_detailed_energy(qs_env, dft_control, input, energy, mulliken_order_p)
1164 : END IF
1165 :
1166 120127 : CALL timestop(handle)
1167 :
1168 240254 : END SUBROUTINE qs_ks_build_kohn_sham_matrix
1169 :
1170 : ! **************************************************************************************************
1171 : !> \brief ...
1172 : !> \param rho_tot_gspace ...
1173 : !> \param qs_env ...
1174 : !> \param rho ...
1175 : !> \param skip_nuclear_density ...
1176 : ! **************************************************************************************************
1177 123853 : SUBROUTINE calc_rho_tot_gspace(rho_tot_gspace, qs_env, rho, skip_nuclear_density)
1178 : TYPE(pw_c1d_gs_type), INTENT(INOUT) :: rho_tot_gspace
1179 : TYPE(qs_environment_type), POINTER :: qs_env
1180 : TYPE(qs_rho_type), POINTER :: rho
1181 : LOGICAL, INTENT(IN), OPTIONAL :: skip_nuclear_density
1182 :
1183 : INTEGER :: ispin
1184 : LOGICAL :: my_skip
1185 : TYPE(dft_control_type), POINTER :: dft_control
1186 123853 : TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g
1187 : TYPE(pw_c1d_gs_type), POINTER :: rho0_s_gs, rho_core, rhoz_cneo_s_gs
1188 : TYPE(qs_charges_type), POINTER :: qs_charges
1189 :
1190 123853 : my_skip = .FALSE.
1191 930 : IF (PRESENT(skip_nuclear_density)) my_skip = skip_nuclear_density
1192 :
1193 123853 : CALL qs_rho_get(rho, rho_g=rho_g)
1194 123853 : CALL get_qs_env(qs_env=qs_env, dft_control=dft_control)
1195 :
1196 123853 : IF (.NOT. my_skip) THEN
1197 122933 : NULLIFY (rho_core)
1198 122933 : CALL get_qs_env(qs_env=qs_env, rho_core=rho_core)
1199 122933 : IF (dft_control%qs_control%gapw) THEN
1200 20696 : NULLIFY (rho0_s_gs, rhoz_cneo_s_gs)
1201 20696 : CALL get_qs_env(qs_env=qs_env, rho0_s_gs=rho0_s_gs, rhoz_cneo_s_gs=rhoz_cneo_s_gs)
1202 20696 : CPASSERT(ASSOCIATED(rho0_s_gs))
1203 20696 : CALL pw_copy(rho0_s_gs, rho_tot_gspace)
1204 20696 : IF (ASSOCIATED(rhoz_cneo_s_gs)) THEN
1205 48 : CALL pw_axpy(rhoz_cneo_s_gs, rho_tot_gspace)
1206 : END IF
1207 20696 : IF (dft_control%qs_control%gapw_control%nopaw_as_gpw) THEN
1208 1676 : CALL pw_axpy(rho_core, rho_tot_gspace)
1209 : END IF
1210 : ELSE
1211 102237 : CALL pw_copy(rho_core, rho_tot_gspace)
1212 : END IF
1213 269879 : DO ispin = 1, dft_control%nspins
1214 269879 : CALL pw_axpy(rho_g(ispin), rho_tot_gspace)
1215 : END DO
1216 122933 : CALL get_qs_env(qs_env=qs_env, qs_charges=qs_charges)
1217 122933 : qs_charges%total_rho_gspace = pw_integrate_function(rho_tot_gspace, isign=-1)
1218 : ELSE
1219 1844 : DO ispin = 1, dft_control%nspins
1220 1844 : CALL pw_axpy(rho_g(ispin), rho_tot_gspace)
1221 : END DO
1222 : END IF
1223 :
1224 123853 : END SUBROUTINE calc_rho_tot_gspace
1225 :
1226 : ! **************************************************************************************************
1227 : !> \brief compute MO derivatives
1228 : !> \param qs_env the qs_env to update
1229 : !> \param ks_matrix ...
1230 : !> \param mo_derivs ...
1231 : !> \par History
1232 : !> 01.2014 created, transferred from qs_ks_build_kohn_sham_matrix in
1233 : !> separate subroutine
1234 : !> \author Dorothea Golze
1235 : ! **************************************************************************************************
1236 44075 : SUBROUTINE calc_mo_derivatives(qs_env, ks_matrix, mo_derivs)
1237 : TYPE(qs_environment_type), POINTER :: qs_env
1238 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_matrix, mo_derivs
1239 :
1240 : INTEGER :: ispin
1241 : LOGICAL :: uniform_occupation
1242 44075 : REAL(KIND=dp), DIMENSION(:), POINTER :: occupation_numbers
1243 : TYPE(cp_fm_type), POINTER :: mo_coeff
1244 : TYPE(dbcsr_type) :: mo_derivs2_tmp1, mo_derivs2_tmp2
1245 : TYPE(dbcsr_type), POINTER :: mo_coeff_b
1246 : TYPE(dft_control_type), POINTER :: dft_control
1247 44075 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mo_array
1248 :
1249 44075 : NULLIFY (dft_control, mo_array, mo_coeff, mo_coeff_b, occupation_numbers)
1250 :
1251 : CALL get_qs_env(qs_env, &
1252 : dft_control=dft_control, &
1253 44075 : mos=mo_array)
1254 :
1255 96123 : DO ispin = 1, SIZE(mo_derivs)
1256 :
1257 : CALL get_mo_set(mo_set=mo_array(ispin), mo_coeff=mo_coeff, &
1258 52048 : mo_coeff_b=mo_coeff_b, occupation_numbers=occupation_numbers)
1259 : CALL dbcsr_multiply('n', 'n', 1.0_dp, ks_matrix(ispin)%matrix, mo_coeff_b, &
1260 52048 : 0.0_dp, mo_derivs(ispin)%matrix)
1261 :
1262 96123 : IF (dft_control%restricted) THEN
1263 : ! only the first mo_set are actual variables, but we still need both
1264 636 : CPASSERT(ispin == 1)
1265 636 : CPASSERT(SIZE(mo_array) == 2)
1266 : ! use a temporary array with the same size as the first spin for the second spin
1267 :
1268 : ! uniform_occupation is needed for this case, otherwise we can not
1269 : ! reconstruct things in ot, since we irreversibly sum
1270 636 : CALL get_mo_set(mo_set=mo_array(1), uniform_occupation=uniform_occupation)
1271 636 : CPASSERT(uniform_occupation)
1272 636 : CALL get_mo_set(mo_set=mo_array(2), uniform_occupation=uniform_occupation)
1273 636 : CPASSERT(uniform_occupation)
1274 :
1275 : ! The beta-spin might have fewer orbitals than alpa-spin...
1276 : ! create temporary matrices with beta_nmo columns
1277 636 : CALL get_mo_set(mo_set=mo_array(2), mo_coeff_b=mo_coeff_b)
1278 636 : CALL dbcsr_create(mo_derivs2_tmp1, template=mo_coeff_b)
1279 :
1280 : ! calculate beta derivatives
1281 636 : CALL dbcsr_multiply('n', 'n', 1.0_dp, ks_matrix(2)%matrix, mo_coeff_b, 0.0_dp, mo_derivs2_tmp1)
1282 :
1283 : ! create larger matrix with alpha_nmo columns
1284 636 : CALL dbcsr_create(mo_derivs2_tmp2, template=mo_derivs(1)%matrix)
1285 636 : CALL dbcsr_set(mo_derivs2_tmp2, 0.0_dp)
1286 :
1287 : ! copy into larger matrix, fills the first beta_nmo columns
1288 : CALL dbcsr_copy_columns_hack(mo_derivs2_tmp2, mo_derivs2_tmp1, &
1289 : mo_array(2)%nmo, 1, 1, &
1290 : para_env=mo_array(1)%mo_coeff%matrix_struct%para_env, &
1291 636 : blacs_env=mo_array(1)%mo_coeff%matrix_struct%context)
1292 :
1293 : ! add beta contribution to alpa mo_derivs
1294 636 : CALL dbcsr_add(mo_derivs(1)%matrix, mo_derivs2_tmp2, 1.0_dp, 1.0_dp)
1295 636 : CALL dbcsr_release(mo_derivs2_tmp1)
1296 636 : CALL dbcsr_release(mo_derivs2_tmp2)
1297 : END IF
1298 : END DO
1299 :
1300 44075 : IF (dft_control%do_admm_mo) THEN
1301 6390 : CALL calc_admm_mo_derivatives(qs_env, mo_derivs)
1302 : END IF
1303 :
1304 44075 : END SUBROUTINE calc_mo_derivatives
1305 :
1306 : ! **************************************************************************************************
1307 : !> \brief updates the Kohn Sham matrix of the given qs_env (facility method)
1308 : !> \param qs_env the qs_env to update
1309 : !> \param calculate_forces if true calculate the quantities needed
1310 : !> to calculate the forces. Defaults to false.
1311 : !> \param just_energy if true updates the energies but not the
1312 : !> ks matrix. Defaults to false
1313 : !> \param print_active ...
1314 : !> \par History
1315 : !> 4.2002 created [fawzi]
1316 : !> 8.2014 kpoints [JGH]
1317 : !> 10.2014 refractored [Ole Schuett]
1318 : !> \author Fawzi Mohamed
1319 : ! **************************************************************************************************
1320 259414 : SUBROUTINE qs_ks_update_qs_env(qs_env, calculate_forces, just_energy, &
1321 : print_active)
1322 : TYPE(qs_environment_type), POINTER :: qs_env
1323 : LOGICAL, INTENT(IN), OPTIONAL :: calculate_forces, just_energy, &
1324 : print_active
1325 :
1326 : CHARACTER(LEN=*), PARAMETER :: routineN = 'qs_ks_update_qs_env'
1327 :
1328 : INTEGER :: handle, unit_nr
1329 : LOGICAL :: c_forces, do_rebuild, energy_only, &
1330 : forces_up_to_date, potential_changed, &
1331 : rho_changed, s_mstruct_changed
1332 : TYPE(qs_ks_env_type), POINTER :: ks_env
1333 :
1334 259414 : NULLIFY (ks_env)
1335 259414 : unit_nr = cp_logger_get_default_io_unit()
1336 :
1337 259414 : c_forces = .FALSE.
1338 259414 : energy_only = .FALSE.
1339 259414 : IF (PRESENT(just_energy)) energy_only = just_energy
1340 259414 : IF (PRESENT(calculate_forces)) c_forces = calculate_forces
1341 :
1342 259414 : IF (c_forces) THEN
1343 10427 : CALL timeset(routineN//'_forces', handle)
1344 : ELSE
1345 248987 : CALL timeset(routineN, handle)
1346 : END IF
1347 :
1348 259414 : CPASSERT(ASSOCIATED(qs_env))
1349 :
1350 : CALL get_qs_env(qs_env, &
1351 : ks_env=ks_env, &
1352 : rho_changed=rho_changed, &
1353 : s_mstruct_changed=s_mstruct_changed, &
1354 : potential_changed=potential_changed, &
1355 259414 : forces_up_to_date=forces_up_to_date)
1356 :
1357 259414 : do_rebuild = .FALSE.
1358 259414 : do_rebuild = do_rebuild .OR. rho_changed
1359 8547 : do_rebuild = do_rebuild .OR. s_mstruct_changed
1360 8547 : do_rebuild = do_rebuild .OR. potential_changed
1361 8547 : do_rebuild = do_rebuild .OR. (c_forces .AND. .NOT. forces_up_to_date)
1362 :
1363 : IF (do_rebuild) THEN
1364 251249 : CALL evaluate_core_matrix_traces(qs_env)
1365 :
1366 : ! the ks matrix will be rebuilt so this is fine now
1367 251249 : CALL set_ks_env(ks_env, potential_changed=.FALSE.)
1368 :
1369 : CALL rebuild_ks_matrix(qs_env, &
1370 : calculate_forces=c_forces, &
1371 : just_energy=energy_only, &
1372 251249 : print_active=print_active)
1373 :
1374 251249 : IF (.NOT. energy_only) THEN
1375 : CALL set_ks_env(ks_env, &
1376 : rho_changed=.FALSE., &
1377 : s_mstruct_changed=.FALSE., &
1378 462579 : forces_up_to_date=forces_up_to_date .OR. c_forces)
1379 : END IF
1380 : END IF
1381 :
1382 259414 : CALL timestop(handle)
1383 :
1384 259414 : END SUBROUTINE qs_ks_update_qs_env
1385 :
1386 : ! **************************************************************************************************
1387 : !> \brief Calculates the traces of the core matrices and the density matrix.
1388 : !> \param qs_env ...
1389 : !> \param rho_ao_ext ...
1390 : !> \author Ole Schuett
1391 : ! **************************************************************************************************
1392 274557 : SUBROUTINE evaluate_core_matrix_traces(qs_env, rho_ao_ext)
1393 : TYPE(qs_environment_type), POINTER :: qs_env
1394 : TYPE(dbcsr_p_type), DIMENSION(:, :), OPTIONAL, &
1395 : POINTER :: rho_ao_ext
1396 :
1397 : CHARACTER(LEN=*), PARAMETER :: routineN = 'evaluate_core_matrix_traces'
1398 :
1399 : INTEGER :: handle
1400 : REAL(KIND=dp) :: energy_core_im
1401 274557 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrixkp_h, matrixkp_t, rho_ao_kp
1402 : TYPE(dft_control_type), POINTER :: dft_control
1403 : TYPE(qs_energy_type), POINTER :: energy
1404 : TYPE(qs_rho_type), POINTER :: rho
1405 :
1406 274557 : CALL timeset(routineN, handle)
1407 274557 : NULLIFY (energy, rho, dft_control, rho_ao_kp, matrixkp_t, matrixkp_h)
1408 :
1409 : CALL get_qs_env(qs_env, &
1410 : rho=rho, &
1411 : energy=energy, &
1412 : dft_control=dft_control, &
1413 : kinetic_kp=matrixkp_t, &
1414 274557 : matrix_h_kp=matrixkp_h)
1415 :
1416 274557 : IF (PRESENT(rho_ao_ext)) THEN
1417 23232 : rho_ao_kp => rho_ao_ext
1418 : ELSE
1419 251325 : CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
1420 : END IF
1421 :
1422 274557 : CALL calculate_ptrace(matrixkp_h, rho_ao_kp, energy%core, dft_control%nspins)
1423 :
1424 : ! Add the imaginary part in the RTP case
1425 274557 : IF (qs_env%run_rtp) THEN
1426 3220 : IF (dft_control%rtp_control%velocity_gauge) THEN
1427 150 : CALL get_qs_env(qs_env, matrix_h_im_kp=matrixkp_h)
1428 150 : CALL qs_rho_get(rho, rho_ao_im_kp=rho_ao_kp)
1429 150 : CALL calculate_ptrace(matrixkp_h, rho_ao_kp, energy_core_im, dft_control%nspins)
1430 150 : energy%core = energy%core - energy_core_im
1431 : END IF
1432 : END IF
1433 :
1434 : ! kinetic energy
1435 274557 : IF (ASSOCIATED(matrixkp_t)) &
1436 119903 : CALL calculate_ptrace(matrixkp_t, rho_ao_kp, energy%kinetic, dft_control%nspins)
1437 :
1438 274557 : CALL timestop(handle)
1439 274557 : END SUBROUTINE evaluate_core_matrix_traces
1440 :
1441 : ! **************************************************************************************************
1442 : !> \brief Constructs a new Khon-Sham matrix
1443 : !> \param qs_env ...
1444 : !> \param calculate_forces ...
1445 : !> \param just_energy ...
1446 : !> \param print_active ...
1447 : !> \author Ole Schuett
1448 : ! **************************************************************************************************
1449 251269 : SUBROUTINE rebuild_ks_matrix(qs_env, calculate_forces, just_energy, print_active)
1450 : TYPE(qs_environment_type), POINTER :: qs_env
1451 : LOGICAL, INTENT(IN) :: calculate_forces, just_energy
1452 : LOGICAL, INTENT(IN), OPTIONAL :: print_active
1453 :
1454 : CHARACTER(LEN=*), PARAMETER :: routineN = 'rebuild_ks_matrix'
1455 :
1456 : INTEGER :: handle
1457 : TYPE(dft_control_type), POINTER :: dft_control
1458 :
1459 251269 : CALL timeset(routineN, handle)
1460 251269 : NULLIFY (dft_control)
1461 :
1462 251269 : CALL get_qs_env(qs_env, dft_control=dft_control)
1463 :
1464 251269 : IF (dft_control%qs_control%semi_empirical) THEN
1465 : CALL build_se_fock_matrix(qs_env, &
1466 : calculate_forces=calculate_forces, &
1467 41226 : just_energy=just_energy)
1468 :
1469 210043 : ELSEIF (dft_control%qs_control%dftb) THEN
1470 : CALL build_dftb_ks_matrix(qs_env, &
1471 : calculate_forces=calculate_forces, &
1472 29638 : just_energy=just_energy)
1473 :
1474 180405 : ELSEIF (dft_control%qs_control%xtb) THEN
1475 60490 : IF (dft_control%qs_control%xtb_control%do_tblite) THEN
1476 : CALL build_tblite_ks_matrix(qs_env, &
1477 : calculate_forces=calculate_forces, &
1478 25632 : just_energy=just_energy)
1479 : ELSE
1480 : CALL build_xtb_ks_matrix(qs_env, &
1481 : calculate_forces=calculate_forces, &
1482 34858 : just_energy=just_energy)
1483 : END IF
1484 : ELSE
1485 : CALL qs_ks_build_kohn_sham_matrix(qs_env, &
1486 : calculate_forces=calculate_forces, &
1487 : just_energy=just_energy, &
1488 119915 : print_active=print_active)
1489 : END IF
1490 :
1491 251269 : CALL timestop(handle)
1492 :
1493 251269 : END SUBROUTINE rebuild_ks_matrix
1494 :
1495 : ! **************************************************************************************************
1496 : !> \brief Allocate ks_matrix if necessary, take current overlap matrix as template
1497 : !> \param qs_env ...
1498 : !> \param is_complex ...
1499 : !> \par History
1500 : !> refactoring 04.03.2011 [MI]
1501 : !> \author
1502 : ! **************************************************************************************************
1503 :
1504 27614 : SUBROUTINE qs_ks_allocate_basics(qs_env, is_complex)
1505 : TYPE(qs_environment_type), POINTER :: qs_env
1506 : LOGICAL, INTENT(in) :: is_complex
1507 :
1508 : CHARACTER(LEN=default_string_length) :: headline
1509 : INTEGER :: ic, ispin, nimages, nspins
1510 : LOGICAL :: do_kpoints
1511 27614 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s_kp, matrixkp_im_ks, matrixkp_ks
1512 : TYPE(dbcsr_type), POINTER :: refmatrix
1513 : TYPE(dft_control_type), POINTER :: dft_control
1514 : TYPE(kpoint_type), POINTER :: kpoints
1515 : TYPE(neighbor_list_set_p_type), DIMENSION(:), &
1516 27614 : POINTER :: sab_orb
1517 : TYPE(qs_ks_env_type), POINTER :: ks_env
1518 :
1519 27614 : NULLIFY (dft_control, ks_env, matrix_s_kp, sab_orb, matrixkp_ks, refmatrix, matrixkp_im_ks, kpoints)
1520 :
1521 : CALL get_qs_env(qs_env, &
1522 : dft_control=dft_control, &
1523 : matrix_s_kp=matrix_s_kp, &
1524 : ks_env=ks_env, &
1525 : kpoints=kpoints, &
1526 : do_kpoints=do_kpoints, &
1527 : matrix_ks_kp=matrixkp_ks, &
1528 27614 : matrix_ks_im_kp=matrixkp_im_ks)
1529 :
1530 27614 : IF (do_kpoints) THEN
1531 3150 : CALL get_kpoint_info(kpoints, sab_nl=sab_orb)
1532 : ELSE
1533 24464 : CALL get_qs_env(qs_env, sab_orb=sab_orb)
1534 : END IF
1535 :
1536 27614 : nspins = dft_control%nspins
1537 27614 : nimages = dft_control%nimages
1538 :
1539 27614 : IF (.NOT. ASSOCIATED(matrixkp_ks)) THEN
1540 27572 : CALL dbcsr_allocate_matrix_set(matrixkp_ks, nspins, nimages)
1541 27572 : refmatrix => matrix_s_kp(1, 1)%matrix
1542 58634 : DO ispin = 1, nspins
1543 283036 : DO ic = 1, nimages
1544 224402 : IF (nspins > 1) THEN
1545 28048 : IF (ispin == 1) THEN
1546 14024 : headline = "KOHN-SHAM MATRIX FOR ALPHA SPIN"
1547 : ELSE
1548 14024 : headline = "KOHN-SHAM MATRIX FOR BETA SPIN"
1549 : END IF
1550 : ELSE
1551 196354 : headline = "KOHN-SHAM MATRIX"
1552 : END IF
1553 224402 : ALLOCATE (matrixkp_ks(ispin, ic)%matrix)
1554 : CALL dbcsr_create(matrix=matrixkp_ks(ispin, ic)%matrix, template=refmatrix, &
1555 224402 : name=TRIM(headline), matrix_type=dbcsr_type_symmetric)
1556 224402 : CALL cp_dbcsr_alloc_block_from_nbl(matrixkp_ks(ispin, ic)%matrix, sab_orb)
1557 255464 : CALL dbcsr_set(matrixkp_ks(ispin, ic)%matrix, 0.0_dp)
1558 : END DO
1559 : END DO
1560 27572 : CALL set_ks_env(ks_env, matrix_ks_kp=matrixkp_ks)
1561 : END IF
1562 :
1563 27614 : IF (is_complex) THEN
1564 144 : IF (.NOT. ASSOCIATED(matrixkp_im_ks)) THEN
1565 144 : CPASSERT(nspins == SIZE(matrixkp_ks, 1))
1566 144 : CPASSERT(nimages == SIZE(matrixkp_ks, 2))
1567 144 : CALL dbcsr_allocate_matrix_set(matrixkp_im_ks, nspins, nimages)
1568 306 : DO ispin = 1, nspins
1569 468 : DO ic = 1, nimages
1570 162 : IF (nspins > 1) THEN
1571 36 : IF (ispin == 1) THEN
1572 18 : headline = "IMAGINARY KOHN-SHAM MATRIX FOR ALPHA SPIN"
1573 : ELSE
1574 18 : headline = "IMAGINARY KOHN-SHAM MATRIX FOR BETA SPIN"
1575 : END IF
1576 : ELSE
1577 126 : headline = "IMAGINARY KOHN-SHAM MATRIX"
1578 : END IF
1579 162 : ALLOCATE (matrixkp_im_ks(ispin, ic)%matrix)
1580 162 : refmatrix => matrixkp_ks(ispin, ic)%matrix ! base on real part, but anti-symmetric
1581 : CALL dbcsr_create(matrix=matrixkp_im_ks(ispin, ic)%matrix, template=refmatrix, &
1582 162 : name=TRIM(headline), matrix_type=dbcsr_type_antisymmetric)
1583 162 : CALL cp_dbcsr_alloc_block_from_nbl(matrixkp_im_ks(ispin, ic)%matrix, sab_orb)
1584 324 : CALL dbcsr_set(matrixkp_im_ks(ispin, ic)%matrix, 0.0_dp)
1585 : END DO
1586 : END DO
1587 144 : CALL set_ks_env(ks_env, matrix_ks_im_kp=matrixkp_im_ks)
1588 : END IF
1589 : END IF
1590 :
1591 27614 : END SUBROUTINE qs_ks_allocate_basics
1592 :
1593 : END MODULE qs_ks_methods
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