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 : 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 :
164 : CONTAINS
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 120269 : 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 120269 : 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 120269 : 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 120269 : 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 120269 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ksmat, matrix_vxc, mo_derivs
223 120269 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: ks_matrix, ks_matrix_im, matrix_h, &
224 120269 : matrix_h_im, matrix_s, matrix_vxc_kp, &
225 120269 : my_rho, rho_ao
226 : TYPE(dft_control_type), POINTER :: dft_control
227 120269 : 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 120269 : TYPE(lri_kind_type), DIMENSION(:), POINTER :: lri_v_int
234 : TYPE(mp_para_env_type), POINTER :: para_env
235 120269 : 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 120269 : TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r, v_rspace_embed, v_rspace_new, &
242 120269 : v_rspace_new_aux_fit, v_tau_rspace, &
243 120269 : 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 120269 : TYPE(qs_force_type), DIMENSION(:), POINTER :: force
248 120269 : 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 120269 : CALL timeset(routineN, handle)
258 120269 : NULLIFY (admm_env, atomic_kind_set, cell, dft_control, force, logger, mo_derivs, my_rho, &
259 120269 : rho_struct, para_env, pw_env, virial, vppl_rspace, &
260 120269 : ace_section, &
261 120269 : adiabatic_rescaling_section, hfx_sections, input, scf_section, &
262 120269 : xc_section, gauxc_section, matrix_h, matrix_h_im, matrix_s, auxbas_pw_pool, poisson_env, &
263 120269 : v_rspace_new, v_rspace_new_aux_fit, v_tau_rspace, v_tau_rspace_aux_fit, matrix_vxc, &
264 120269 : matrix_vxc_kp, &
265 120269 : vee, rho_nlcc, ks_env, ks_matrix, ks_matrix_im, rho, energy, rho_xc, rho_r, rho_ao, &
266 120269 : rho_core, particle_set, qs_kind_set, kpoints)
267 :
268 120269 : CPASSERT(ASSOCIATED(qs_env))
269 :
270 120269 : logger => cp_get_default_logger()
271 120269 : my_print = .TRUE.
272 120269 : IF (PRESENT(print_active)) my_print = print_active
273 120269 : use_gauxc_matrix = .FALSE.
274 120269 : 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 120269 : natom=natom)
305 :
306 120269 : CALL qs_rho_get(rho, rho_r=rho_r, rho_ao_kp=rho_ao)
307 :
308 120269 : nimages = dft_control%nimages
309 120269 : nspins = dft_control%nspins
310 :
311 : ! remap pointer to allow for non-kpoint external ks matrix
312 120269 : IF (PRESENT(ext_ks_matrix)) ks_matrix(1:nspins, 1:1) => ext_ks_matrix(1:nspins)
313 :
314 120269 : use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
315 :
316 120269 : adiabatic_rescaling_section => section_vals_get_subs_vals(input, "DFT%XC%ADIABATIC_RESCALING")
317 120269 : CALL section_vals_get(adiabatic_rescaling_section, explicit=do_adiabatic_rescaling)
318 120269 : just_energy_xc = just_energy
319 120269 : 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 44 : just_energy_xc = .TRUE.
323 : END IF
324 :
325 120269 : CPASSERT(ASSOCIATED(matrix_h))
326 120269 : CPASSERT(ASSOCIATED(matrix_s))
327 120269 : CPASSERT(ASSOCIATED(rho))
328 120269 : CPASSERT(ASSOCIATED(pw_env))
329 120269 : CPASSERT(SIZE(ks_matrix, 1) > 0)
330 120269 : 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 120269 : qs_env%cp_ddapc_ewald%do_solvation
337 :
338 : ! Check if LRIGPW is used
339 120269 : lrigpw = dft_control%qs_control%lrigpw
340 120269 : rigpw = dft_control%qs_control%rigpw
341 120269 : IF (rigpw) THEN
342 26 : CPASSERT(nimages == 1)
343 : END IF
344 26 : IF (lrigpw .AND. rigpw) THEN
345 0 : CPABORT(" LRI and RI are not compatible")
346 : END IF
347 :
348 : ! Check for GAPW method : additional terms for local densities
349 120269 : gapw = dft_control%qs_control%gapw
350 120269 : gapw_xc = dft_control%qs_control%gapw_xc
351 120269 : IF (gapw_xc .AND. gapw) THEN
352 0 : CPABORT(" GAPW and GAPW_XC are not compatible")
353 : END IF
354 120269 : IF ((gapw .AND. lrigpw) .OR. (gapw_xc .AND. lrigpw)) THEN
355 0 : CPABORT(" GAPW/GAPW_XC and LRIGPW are not compatible")
356 : END IF
357 120269 : IF ((gapw .AND. rigpw) .OR. (gapw_xc .AND. rigpw)) THEN
358 0 : CPABORT(" GAPW/GAPW_XC and RIGPW are not compatible")
359 : END IF
360 :
361 120269 : do_ppl = dft_control%qs_control%do_ppl_method == do_ppl_grid
362 120269 : IF (do_ppl) THEN
363 60 : CPASSERT(.NOT. gapw)
364 60 : CALL get_qs_env(qs_env=qs_env, vppl=vppl_rspace)
365 : END IF
366 :
367 120269 : IF (gapw_xc) THEN
368 4040 : CPASSERT(ASSOCIATED(rho_xc))
369 : END IF
370 :
371 : ! gets the tmp grids
372 120269 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, poisson_env=poisson_env)
373 :
374 120269 : IF (gapw .AND. (poisson_env%parameters%solver == pw_poisson_implicit)) THEN
375 0 : CPABORT("The implicit Poisson solver cannot be used in conjunction with GAPW.")
376 : END IF
377 :
378 : ! *** Prepare densities for gapw ***
379 120269 : IF (gapw .OR. gapw_xc) THEN
380 24544 : CALL prepare_gapw_den(qs_env, do_rho0=(.NOT. gapw_xc))
381 : END IF
382 :
383 : ! Calculate the Hartree potential
384 120269 : CALL auxbas_pw_pool%create_pw(v_hartree_gspace)
385 120269 : CALL auxbas_pw_pool%create_pw(rho_tot_gspace)
386 :
387 120269 : 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 120269 : (.NOT. gapw) .AND. (.NOT. gapw_xc) .AND. &
392 : (.NOT. (poisson_env%parameters%solver == pw_poisson_implicit))) THEN
393 916 : CALL pw_zero(rho_tot_gspace)
394 916 : 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, &
396 916 : v_hartree_gspace)
397 916 : CALL pw_zero(rho_tot_gspace)
398 916 : CALL pw_zero(v_hartree_gspace)
399 : END IF
400 :
401 : ! Get the total density in g-space [ions + electrons]
402 120269 : CALL calc_rho_tot_gspace(rho_tot_gspace, qs_env, rho)
403 :
404 120269 : IF (qs_env%scf_control%gce%do_gce .AND. .NOT. dft_control%do_pcc) THEN
405 0 : CPABORT("GCE requires DFT%PLANAR_COUNTER_CHARGE to define the countercharge plane.")
406 : END IF
407 :
408 : ! Add the planar counter charge density
409 120269 : IF (dft_control%do_pcc) THEN
410 114 : CALL planar_counter_charge(rho_tot_gspace, dft_control%pcc_control, auxbas_pw_pool)
411 : END IF
412 :
413 120269 : IF (my_print) THEN
414 120247 : CALL print_densities(qs_env, rho)
415 : END IF
416 :
417 120269 : IF (dft_control%do_sccs) THEN
418 : ! Self-consistent continuum solvation (SCCS) model
419 : NULLIFY (v_sccs_rspace)
420 160 : ALLOCATE (v_sccs_rspace)
421 160 : CALL auxbas_pw_pool%create_pw(v_sccs_rspace)
422 :
423 160 : IF (poisson_env%parameters%solver == pw_poisson_implicit) THEN
424 0 : CPABORT("The implicit Poisson solver cannot be used together with SCCS.")
425 : END IF
426 :
427 160 : IF (use_virial .AND. calculate_forces) THEN
428 : CALL sccs(qs_env, rho_tot_gspace, v_hartree_gspace, v_sccs_rspace, &
429 0 : h_stress=h_stress)
430 0 : virial%pv_ehartree = virial%pv_ehartree + h_stress/REAL(para_env%num_pe, dp)
431 0 : virial%pv_virial = virial%pv_virial + h_stress/REAL(para_env%num_pe, dp)
432 : ELSE
433 160 : 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 120109 : IF (use_virial .AND. calculate_forces) THEN
439 476 : 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, &
442 476 : rho_core=rho_core)
443 6188 : virial%pv_ehartree = virial%pv_ehartree + h_stress/REAL(para_env%num_pe, dp)
444 6188 : 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 119633 : v_hartree_gspace, rho_core=rho_core)
448 : END IF
449 : END IF
450 :
451 120269 : IF (dft_control%do_paep .OR. qs_env%scf_control%gce%do_gce) THEN
452 86 : 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 86 : 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 120269 : 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 1742 : just_energy)
462 : ELSE
463 118527 : dft_control%qs_control%ddapc_explicit_potential = .FALSE.
464 118527 : dft_control%qs_control%ddapc_restraint_is_spin = .FALSE.
465 118527 : IF (.NOT. just_energy) THEN
466 109375 : CALL pw_transfer(v_hartree_gspace, v_hartree_rspace)
467 109375 : CALL pw_scale(v_hartree_rspace, v_hartree_rspace%pw_grid%dvol)
468 : END IF
469 : END IF
470 120269 : CALL auxbas_pw_pool%give_back_pw(v_hartree_gspace)
471 :
472 120269 : IF (dft_control%correct_surf_dip) THEN
473 110 : IF (dft_control%surf_dip_correct_switch) THEN
474 110 : CALL calc_dipsurf_potential(qs_env, energy)
475 110 : 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 120269 : just_energy, calculate_forces, auxbas_pw_pool)
482 :
483 : ! Check if CDFT constraint is needed
484 120269 : CALL qs_ks_cdft_constraint(qs_env, auxbas_pw_pool, calculate_forces, cdft_control)
485 :
486 : ! Adds the External Potential if requested
487 120269 : IF (dft_control%apply_external_potential) THEN
488 : ! Compute the energy due to the external potential
489 : ee_ener = 0.0_dp
490 728 : DO ispin = 1, nspins
491 728 : ee_ener = ee_ener + pw_integral_ab(rho_r(ispin), vee)
492 : END DO
493 364 : IF (.NOT. just_energy) THEN
494 364 : IF (gapw) THEN
495 : CALL get_qs_env(qs_env=qs_env, &
496 : rho0_s_rs=rho0_s_rs, &
497 42 : rhoz_cneo_s_rs=rhoz_cneo_s_rs)
498 42 : CPASSERT(ASSOCIATED(rho0_s_rs))
499 42 : IF (ASSOCIATED(rhoz_cneo_s_rs)) THEN
500 0 : CALL pw_axpy(rhoz_cneo_s_rs, rho0_s_rs)
501 : END IF
502 42 : ee_ener = ee_ener + pw_integral_ab(rho0_s_rs, vee)
503 42 : IF (ASSOCIATED(rhoz_cneo_s_rs)) THEN
504 0 : 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
509 364 : energy%ee = -ee_ener
510 : END IF
511 :
512 : ! Adds the QM/MM potential
513 120269 : 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 6306 : qmmm_energy=energy%qmmm_el)
518 6306 : 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 60 : qs_env=qs_env)
524 60 : 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 60 : qs_env=qs_env)
528 60 : 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 20 : qmmm_env=qs_env%qmmm_env_qm, qs_env=qs_env)
533 : END IF
534 : END IF
535 60 : CALL qs_env%ks_qmmm_env%v_metal_rspace%release()
536 60 : DEALLOCATE (qs_env%ks_qmmm_env%v_metal_rspace)
537 : END IF
538 6306 : IF (.NOT. just_energy) THEN
539 : CALL qmmm_modify_hartree_pot(v_hartree=v_hartree_rspace, &
540 6222 : v_qmmm=qs_env%ks_qmmm_env%v_qmmm_rspace, scale=1.0_dp)
541 : END IF
542 : END IF
543 120269 : CALL auxbas_pw_pool%give_back_pw(rho_tot_gspace)
544 :
545 : ! SMEAGOL interface
546 120269 : IF (dft_control%smeagol_control%smeagol_enabled .AND. &
547 : dft_control%smeagol_control%run_type == smeagol_runtype_emtransport) THEN
548 0 : 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 0 : dft_control%smeagol_control%aux%isexplicit_HartreeLeadsBottom)
558 : END IF
559 :
560 : ! calculate the density matrix for the fitted mo_coeffs
561 120269 : IF (dft_control%do_admm) THEN
562 13020 : IF (PRESENT(ext_xc_section)) THEN
563 0 : CALL hfx_admm_init(qs_env, calculate_forces, ext_xc_section)
564 : ELSE
565 13020 : CALL hfx_admm_init(qs_env, calculate_forces)
566 : END IF
567 :
568 13020 : IF (dft_control%do_admm_mo) THEN
569 12806 : IF (qs_env%run_rtp) THEN
570 92 : CALL rtp_admm_calc_rho_aux(qs_env)
571 : ELSE
572 12714 : IF (dokp) THEN
573 156 : CALL admm_mo_calc_rho_aux_kp(qs_env)
574 : ELSE
575 12558 : CALL admm_mo_calc_rho_aux(qs_env)
576 : END IF
577 : END IF
578 214 : ELSEIF (dft_control%do_admm_dm) THEN
579 214 : CALL admm_dm_calc_rho_aux(qs_env)
580 : END IF
581 : END IF
582 :
583 : ! only activate stress calculation if
584 120269 : 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 120269 : IF (dft_control%do_admm) THEN
590 13020 : CALL get_qs_env(qs_env, admm_env=admm_env)
591 13020 : xc_section => admm_env%xc_section_aux
592 13020 : 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 13020 : just_energy=just_energy_xc)
598 :
599 13020 : 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 4394 : calculate_forces=calculate_forces)
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 107249 : 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 107249 : IF (PRESENT(ext_xc_section)) xc_section => ext_xc_section
625 : END IF
626 :
627 120269 : IF (gapw_xc) THEN
628 4040 : CALL get_qs_env(qs_env=qs_env, rho_xc=rho_struct)
629 : ELSE
630 116229 : CALL get_qs_env(qs_env=qs_env, rho=rho_struct)
631 : END IF
632 :
633 : ! zmp
634 120269 : 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 120269 : 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 120269 : IF (dft_control%use_gauxc) THEN
648 666 : IF (xc_section_uses_native_skala_grid(xc_section)) THEN
649 288 : CALL ensure_native_skala_grid_scope(xc_section)
650 288 : IF ((.NOT. do_kpoints) .AND. nimages /= 1) THEN
651 : CALL cp_abort(__LOCATION__, &
652 : "Native SKALA grid evaluation supports multiple images only "// &
653 0 : "for k-point calculations.")
654 : END IF
655 288 : IF (do_kpoints) THEN
656 48 : CPASSERT(ASSOCIATED(kpoints))
657 48 : gauxc_section => get_gauxc_section(xc_section)
658 48 : CPASSERT(ASSOCIATED(gauxc_section))
659 48 : CALL section_vals_val_get(gauxc_section, "NATIVE_GRID_USE_CUDA", l_val=native_grid_use_cuda)
660 48 : IF (.NOT. native_grid_use_cuda) THEN
661 48 : 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 12 : "runtime library order is unstable; otherwise use NATIVE_GRID_USE_CUDA T.")
666 12 : native_grid_cpu_kpoints_warned = .TRUE.
667 : END IF
668 : END IF
669 : END IF
670 288 : IF (dft_control%roks) THEN
671 0 : CPABORT("Native SKALA grid evaluation does not support ROKS.")
672 : END IF
673 288 : IF (dft_control%do_admm) THEN
674 0 : 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.
679 288 : native_skala_restore_exc = calculate_forces .AND. .NOT. use_virial
680 : IF (native_skala_restore_exc) THEN
681 10 : native_skala_exc_scf = energy%exc
682 10 : native_skala_total_scf = energy%total
683 : END IF
684 288 : IF (calculate_forces) THEN
685 180 : 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 60 : native_skala_atom_force=native_skala_atom_force)
691 60 : native_grid_diagnostics = .FALSE.
692 60 : gauxc_section => get_gauxc_section(xc_section)
693 60 : IF (ASSOCIATED(gauxc_section)) THEN
694 : CALL section_vals_val_get(gauxc_section, "NATIVE_GRID_DIAGNOSTICS", &
695 60 : l_val=native_grid_diagnostics)
696 : END IF
697 60 : IF (native_grid_diagnostics .AND. para_env%mepos == 0) THEN
698 0 : output_unit = cp_logger_get_default_io_unit()
699 0 : IF (output_unit > 0) THEN
700 0 : DO iatom = 1, natom
701 : WRITE (UNIT=output_unit, FMT="(T2,A,1X,I0,3(1X,ES20.12))") &
702 0 : "SKALA_GPW| Native atom force", iatom, native_skala_atom_force(:, iatom)
703 : END DO
704 : END IF
705 : END IF
706 60 : CPASSERT(ASSOCIATED(force))
707 60 : CPASSERT(ASSOCIATED(atomic_kind_set))
708 60 : CALL get_atomic_kind_set(atomic_kind_set, atom_of_kind=atom_of_kind, kind_of=kind_of)
709 180 : DO iatom = 1, natom
710 120 : ikind = kind_of(iatom)
711 120 : atom_a = atom_of_kind(iatom)
712 : force(ikind)%rho_elec(:, atom_a) = force(ikind)%rho_elec(:, atom_a) + &
713 540 : native_skala_atom_force(:, iatom)
714 : END DO
715 120 : 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, &
720 228 : just_energy=just_energy_xc)
721 : END IF
722 288 : IF (native_skala_restore_exc) energy%exc = native_skala_exc_scf
723 288 : IF (gapw .OR. gapw_xc) THEN
724 : CALL calculate_vxc_atom(qs_env, just_energy_xc, energy%exc1, &
725 : xc_section_external=xc_section, &
726 144 : calculate_forces=calculate_forces)
727 : END IF
728 288 : IF (edisp /= 0.0_dp) energy%dispersion = edisp
729 288 : IF (qs_env%requires_matrix_vxc .AND. ASSOCIATED(v_rspace_new)) THEN
730 0 : IF (do_kpoints) THEN
731 0 : CALL compute_matrix_vxc_kp(qs_env=qs_env, v_rspace=v_rspace_new, matrix_vxc_kp=matrix_vxc_kp)
732 0 : CALL set_ks_env(ks_env, matrix_vxc_kp=matrix_vxc_kp)
733 : ELSE
734 0 : CALL compute_matrix_vxc(qs_env=qs_env, v_rspace=v_rspace_new, matrix_vxc=matrix_vxc)
735 0 : CALL set_ks_env(ks_env, matrix_vxc=matrix_vxc)
736 : END IF
737 : END IF
738 : ELSE
739 378 : use_gauxc_matrix = .TRUE.
740 378 : CALL apply_gauxc(qs_env, xc_section, calculate_forces)
741 378 : 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 0 : 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 119603 : just_energy=just_energy_xc)
752 119603 : IF (edisp /= 0.0_dp) energy%dispersion = edisp
753 119603 : IF (qs_env%requires_matrix_vxc .AND. ASSOCIATED(v_rspace_new)) THEN
754 2 : CALL compute_matrix_vxc(qs_env=qs_env, v_rspace=v_rspace_new, matrix_vxc=matrix_vxc)
755 2 : CALL set_ks_env(ks_env, matrix_vxc=matrix_vxc)
756 : END IF
757 :
758 119603 : 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 24390 : 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 120269 : IF (qs_env%harris_method) THEN
768 80 : CALL get_qs_env(qs_env, harris_env=harris_env)
769 80 : CALL harris_set_potentials(harris_env, v_hartree_rspace, v_rspace_new)
770 : END IF
771 :
772 120269 : NULLIFY (rho_struct)
773 120269 : IF (use_virial .AND. calculate_forces) THEN
774 6188 : virial%pv_exc = virial%pv_exc - virial%pv_xc
775 6188 : virial%pv_virial = virial%pv_virial - virial%pv_xc
776 : END IF
777 :
778 : ! *** Add Hartree-Fock contribution if required ***
779 120269 : hfx_sections => section_vals_get_subs_vals(xc_section, "HF")
780 120269 : CALL section_vals_get(hfx_sections, explicit=do_hfx)
781 :
782 120269 : ace_active = .FALSE.
783 120269 : ace_rebuild_frequency = 1
784 :
785 120269 : IF (do_hfx) THEN
786 28628 : ace_section => section_vals_get_subs_vals(hfx_sections, "ACE")
787 28628 : IF (ASSOCIATED(ace_section)) THEN
788 28628 : CALL section_vals_val_get(ace_section, "ACTIVE", l_val=ace_active)
789 28628 : CALL section_vals_val_get(ace_section, "REBUILD_FREQUENCY", i_val=ace_rebuild_frequency)
790 : END IF
791 : END IF
792 :
793 120269 : IF (do_hfx) THEN
794 28628 : IF (dokp) THEN
795 274 : IF (ace_active) THEN
796 0 : CPABORT("ACE-HFX for k-points is not implemented yet")
797 : ELSE
798 274 : 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 28354 : 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 48 : ace_rebuild_frequency, ext_xc_section=xc_section)
807 : ELSE
808 : CALL hfx_ks_matrix(qs_env, ks_matrix, rho, energy, calculate_forces, &
809 28306 : 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 120269 : IF (do_ppl .AND. calculate_forces) THEN
815 12 : CPASSERT(.NOT. gapw)
816 26 : DO ispin = 1, nspins
817 26 : CALL integrate_ppl_rspace(rho_r(ispin), qs_env)
818 : END DO
819 : END IF
820 :
821 120269 : IF (ASSOCIATED(rho_nlcc) .AND. calculate_forces) THEN
822 72 : DO ispin = 1, nspins
823 36 : CALL integrate_rho_nlcc(v_rspace_new(ispin), qs_env)
824 72 : 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 120269 : IF (dft_control%qs_control%do_kg .AND. just_energy) THEN
830 :
831 12 : CPASSERT(nimages == 1)
832 12 : ksmat => ks_matrix(:, 1)
833 12 : CALL kg_ekin_subset(qs_env, ksmat, ekin_mol, calculate_forces, do_kernel=.FALSE.)
834 :
835 : ! subtract kg corr from the total energy
836 12 : energy%exc = energy%exc - ekin_mol
837 :
838 : END IF
839 :
840 : ! *** Single atom contributions ***
841 120269 : IF (.NOT. just_energy) THEN
842 110733 : IF (calculate_forces) THEN
843 : ! Getting nuclear force contribution from the core charge density
844 5957 : IF ((poisson_env%parameters%solver == pw_poisson_implicit) .AND. &
845 : (poisson_env%parameters%dielectric_params%dielec_core_correction)) THEN
846 28 : BLOCK
847 : TYPE(pw_r3d_rs_type) :: v_minus_veps
848 28 : CALL auxbas_pw_pool%create_pw(v_minus_veps)
849 28 : CALL pw_copy(v_hartree_rspace, v_minus_veps)
850 28 : CALL pw_axpy(poisson_env%implicit_env%v_eps, v_minus_veps, -v_hartree_rspace%pw_grid%dvol)
851 28 : CALL integrate_v_core_rspace(v_minus_veps, qs_env)
852 28 : CALL auxbas_pw_pool%give_back_pw(v_minus_veps)
853 : END BLOCK
854 : ELSE
855 5929 : CALL integrate_v_core_rspace(v_hartree_rspace, qs_env)
856 : END IF
857 : END IF
858 :
859 110733 : 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 184049 : DO ispin = 1, nspins
863 664833 : DO img = 1, nimages
864 480784 : CALL dbcsr_get_info(ks_matrix(ispin, img)%matrix, name=name) ! keep the name
865 580352 : 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 84481 : IF (qs_env%run_rtp) THEN
870 2036 : IF (dft_control%rtp_control%velocity_gauge) THEN
871 150 : CPASSERT(ASSOCIATED(matrix_h_im))
872 150 : CPASSERT(ASSOCIATED(ks_matrix_im))
873 300 : DO ispin = 1, nspins
874 450 : DO img = 1, nimages
875 150 : CALL dbcsr_get_info(ks_matrix_im(ispin, img)%matrix, name=name) ! keep the name
876 300 : 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 110733 : IF (use_virial .AND. calculate_forces) THEN
884 6188 : 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 110733 : 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 110733 : cdft_control, calculate_forces)
894 :
895 110733 : IF (use_gauxc_matrix) THEN
896 378 : IF (dokp) THEN
897 0 : CALL get_qs_env(qs_env=qs_env, matrix_vxc_kp=matrix_vxc_kp)
898 0 : CPASSERT(ASSOCIATED(matrix_vxc_kp))
899 0 : DO ispin = 1, nspins
900 0 : DO img = 1, nimages
901 : CALL dbcsr_add(ks_matrix(ispin, img)%matrix, matrix_vxc_kp(ispin, img)%matrix, &
902 0 : 1.0_dp, 1.0_dp)
903 : END DO
904 : END DO
905 : ELSE
906 378 : CALL get_qs_env(qs_env=qs_env, matrix_vxc=matrix_vxc)
907 378 : CPASSERT(ASSOCIATED(matrix_vxc))
908 378 : CPASSERT(nimages == 1)
909 778 : DO ispin = 1, nspins
910 778 : 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 110733 : IF (gapw .OR. gapw_xc) THEN
916 23768 : IF (calculate_forces) THEN
917 738 : IF (gapw_xc) THEN
918 116 : CALL get_qs_env(qs_env=qs_env, rho_xc=rho_struct)
919 : ELSE
920 622 : CALL get_qs_env(qs_env=qs_env, rho=rho_struct)
921 : END IF
922 738 : NULLIFY (rho1)
923 738 : 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
932 738 : CALL accint_weight_force(qs_env, rho_struct, rho1, 0, xc_section)
933 : END IF
934 : !
935 738 : IF (dft_control%do_admm) THEN
936 90 : CALL get_qs_env(qs_env, admm_env=admm_env)
937 90 : xc_section => admm_env%xc_section_aux
938 90 : CALL get_admm_env(admm_env, rho_aux_fit=rho_struct)
939 90 : vscale = 1.0_dp
940 90 : IF (admm_env%do_admmp) THEN
941 8 : vscale = admm_env%gsi(1)**2
942 82 : ELSE IF (admm_env%do_admms) THEN
943 6 : vscale = admm_env%gsi(1)**(2.0_dp/3.0_dp)
944 : END IF
945 90 : 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 110733 : IF (use_virial .AND. calculate_forces) THEN
951 6188 : virial%pv_ehartree = virial%pv_ehartree + (virial%pv_virial - pv_loc)
952 : END IF
953 110733 : IF (dft_control%qs_control%do_kg) THEN
954 978 : CPASSERT(nimages == 1)
955 978 : ksmat => ks_matrix(:, 1)
956 :
957 978 : IF (use_virial .AND. calculate_forces) THEN
958 208 : pv_loc = virial%pv_virial
959 : END IF
960 :
961 978 : CALL kg_ekin_subset(qs_env, ksmat, ekin_mol, calculate_forces, do_kernel=.FALSE.)
962 : ! subtract kg corr from the total energy
963 978 : energy%exc = energy%exc - ekin_mol
964 :
965 : ! virial corrections
966 978 : IF (use_virial .AND. calculate_forces) THEN
967 :
968 : ! Integral contribution
969 208 : virial%pv_ehartree = virial%pv_ehartree + (virial%pv_virial - pv_loc)
970 :
971 : ! GGA contribution
972 208 : virial%pv_exc = virial%pv_exc + virial%pv_xc
973 208 : virial%pv_virial = virial%pv_virial + virial%pv_xc
974 208 : 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 120269 : IF (dft_control%qs_control%ddapc_explicit_potential) THEN
986 164 : CALL auxbas_pw_pool%give_back_pw(v_spin_ddapc_rest_r)
987 164 : DEALLOCATE (v_spin_ddapc_rest_r)
988 : END IF
989 :
990 120269 : IF (calculate_forces .AND. dft_control%qs_control%cdft) THEN
991 118 : IF (.NOT. cdft_control%transfer_pot) THEN
992 212 : DO iatom = 1, SIZE(cdft_control%group)
993 114 : CALL auxbas_pw_pool%give_back_pw(cdft_control%group(iatom)%weight)
994 212 : DEALLOCATE (cdft_control%group(iatom)%weight)
995 : END DO
996 98 : IF (cdft_control%atomic_charges) THEN
997 78 : DO iatom = 1, cdft_control%natoms
998 78 : CALL auxbas_pw_pool%give_back_pw(cdft_control%charge(iatom))
999 : END DO
1000 26 : DEALLOCATE (cdft_control%charge)
1001 : END IF
1002 98 : IF (cdft_control%type == outer_scf_becke_constraint .AND. &
1003 : cdft_control%becke_control%cavity_confine) THEN
1004 88 : IF (.NOT. ASSOCIATED(cdft_control%becke_control%cavity_mat)) THEN
1005 64 : CALL auxbas_pw_pool%give_back_pw(cdft_control%becke_control%cavity)
1006 : ELSE
1007 24 : DEALLOCATE (cdft_control%becke_control%cavity_mat)
1008 : END IF
1009 10 : ELSE IF (cdft_control%type == outer_scf_hirshfeld_constraint) THEN
1010 2 : IF (ASSOCIATED(cdft_control%hirshfeld_control%hirshfeld_env%fnorm)) THEN
1011 0 : CALL auxbas_pw_pool%give_back_pw(cdft_control%hirshfeld_control%hirshfeld_env%fnorm)
1012 : END IF
1013 : END IF
1014 98 : IF (ASSOCIATED(cdft_control%charges_fragment)) DEALLOCATE (cdft_control%charges_fragment)
1015 98 : cdft_control%save_pot = .FALSE.
1016 98 : cdft_control%need_pot = .TRUE.
1017 98 : cdft_control%external_control = .FALSE.
1018 : END IF
1019 : END IF
1020 :
1021 120269 : IF (dft_control%do_sccs) THEN
1022 160 : CALL auxbas_pw_pool%give_back_pw(v_sccs_rspace)
1023 160 : DEALLOCATE (v_sccs_rspace)
1024 : END IF
1025 :
1026 120269 : IF (gapw) THEN
1027 20504 : 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 42 : v_qmmm=vee, scale=-1.0_dp)
1031 : END IF
1032 20504 : 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 20504 : 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 20504 : core_2nd=.FALSE.)
1038 : ! CNEO quantum nuclear core energy (kinetic + Z*erfc(r)/r potential from classical nuclei)
1039 20504 : energy%core_cneo = 0.0_dp
1040 20504 : IF (ASSOCIATED(local_rho_set%rhoz_cneo_set)) THEN
1041 184 : DO iatom = 1, SIZE(local_rho_set%rhoz_cneo_set)
1042 184 : 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 120269 : IF (gapw .OR. gapw_xc) THEN
1048 : ! Single atom contributions in the KS matrix ***
1049 24544 : CALL update_ks_atom(qs_env, ks_matrix, rho_ao, calculate_forces)
1050 24544 : 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 4394 : 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 120269 : ks_matrix, matrix_s, rho, mulliken_order_p)
1060 :
1061 : ! Add DFT+U contribution, if requested
1062 120269 : IF (dft_control%dft_plus_u) THEN
1063 1768 : IF (just_energy) THEN
1064 616 : CALL plus_u(qs_env=qs_env)
1065 : ELSE
1066 1152 : CALL plus_u(qs_env=qs_env, matrix_h=ks_matrix)
1067 : END IF
1068 : ELSE
1069 118501 : 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 264255 : DO ispin = 1, nspins
1074 803587 : DO img = 1, nimages
1075 : CALL dbcsr_filter(ks_matrix(ispin, img)%matrix, &
1076 683318 : 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 120269 : IF (dft_control%do_admm_mo) THEN
1082 12806 : IF (qs_env%run_rtp) THEN
1083 92 : CALL rtp_admm_merge_ks_matrix(qs_env)
1084 : ELSE
1085 12714 : CALL admm_mo_merge_ks_matrix(qs_env)
1086 : END IF
1087 107463 : ELSEIF (dft_control%do_admm_dm) THEN
1088 214 : CALL admm_dm_merge_ks_matrix(qs_env)
1089 : END IF
1090 :
1091 : ! External field (nonperiodic case)
1092 120269 : 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 120269 : IF (qs_env%requires_mo_derivs .AND. .NOT. just_energy .AND. .NOT. qs_env%run_rtp) THEN
1099 44027 : CALL get_qs_env(qs_env, mo_derivs=mo_derivs)
1100 44027 : CPASSERT(nimages == 1)
1101 44027 : ksmat => ks_matrix(:, 1)
1102 44027 : CALL calc_mo_derivatives(qs_env, ksmat, mo_derivs)
1103 : END IF
1104 :
1105 : ! ADMM overlap forces
1106 120269 : IF (calculate_forces .AND. dft_control%do_admm) THEN
1107 316 : IF (dokp) THEN
1108 30 : CALL calc_admm_ovlp_forces_kp(qs_env)
1109 : ELSE
1110 286 : 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 120269 : 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 120269 : calculate_forces, auxbas_pw_pool)
1121 :
1122 : ! Periodic external field
1123 120269 : 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 120269 : energy, calculate_forces, just_energy)
1128 :
1129 120269 : IF (do_ppl) THEN
1130 : ! update core energy for grid based local pseudopotential
1131 60 : ecore_ppl = 0._dp
1132 126 : DO ispin = 1, nspins
1133 126 : ecore_ppl = ecore_ppl + pw_integral_ab(vppl_rspace, rho_r(ispin))
1134 : END DO
1135 60 : energy%core = energy%core + ecore_ppl
1136 : END IF
1137 :
1138 120269 : IF (lrigpw) THEN
1139 : ! update core energy for ppl_ri method
1140 432 : CALL get_qs_env(qs_env, lri_env=lri_env, lri_density=lri_density)
1141 432 : IF (lri_env%ppl_ri) THEN
1142 8 : ecore_ppl = 0._dp
1143 16 : DO ispin = 1, nspins
1144 8 : lri_v_int => lri_density%lri_coefs(ispin)%lri_kinds
1145 16 : CALL v_int_ppl_energy(qs_env, lri_v_int, ecore_ppl)
1146 : END DO
1147 8 : 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 240642 : energy%sccs_pol + energy%cdft + energy%exc1_aux_fit
1160 :
1161 120269 : IF (dft_control%apply_embed_pot) energy%total = energy%total + energy%embed_corr
1162 :
1163 120269 : IF (native_skala_restore_exc) energy%total = native_skala_total_scf
1164 :
1165 120269 : IF (abnormal_value(energy%total)) &
1166 0 : CPABORT("KS energy is an abnormal value (NaN/Inf).")
1167 :
1168 : ! Print detailed energy
1169 120269 : IF (my_print) THEN
1170 120247 : CALL print_detailed_energy(qs_env, dft_control, input, energy, mulliken_order_p)
1171 : END IF
1172 :
1173 120269 : CALL timestop(handle)
1174 :
1175 240538 : 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 123995 : 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 123995 : 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 123995 : my_skip = .FALSE.
1198 930 : IF (PRESENT(skip_nuclear_density)) my_skip = skip_nuclear_density
1199 :
1200 123995 : CALL qs_rho_get(rho, rho_g=rho_g)
1201 123995 : CALL get_qs_env(qs_env=qs_env, dft_control=dft_control)
1202 :
1203 123995 : IF (.NOT. my_skip) THEN
1204 123075 : NULLIFY (rho_core)
1205 123075 : CALL get_qs_env(qs_env=qs_env, rho_core=rho_core)
1206 123075 : IF (dft_control%qs_control%gapw) THEN
1207 20824 : NULLIFY (rho0_s_gs, rhoz_cneo_s_gs)
1208 20824 : CALL get_qs_env(qs_env=qs_env, rho0_s_gs=rho0_s_gs, rhoz_cneo_s_gs=rhoz_cneo_s_gs)
1209 20824 : CPASSERT(ASSOCIATED(rho0_s_gs))
1210 20824 : CALL pw_copy(rho0_s_gs, rho_tot_gspace)
1211 20824 : IF (ASSOCIATED(rhoz_cneo_s_gs)) THEN
1212 48 : CALL pw_axpy(rhoz_cneo_s_gs, rho_tot_gspace)
1213 : END IF
1214 20824 : IF (dft_control%qs_control%gapw_control%nopaw_as_gpw) THEN
1215 1696 : CALL pw_axpy(rho_core, rho_tot_gspace)
1216 : END IF
1217 : ELSE
1218 102251 : CALL pw_copy(rho_core, rho_tot_gspace)
1219 : END IF
1220 270177 : DO ispin = 1, dft_control%nspins
1221 270177 : CALL pw_axpy(rho_g(ispin), rho_tot_gspace)
1222 : END DO
1223 123075 : CALL get_qs_env(qs_env=qs_env, qs_charges=qs_charges)
1224 123075 : qs_charges%total_rho_gspace = pw_integrate_function(rho_tot_gspace, isign=-1)
1225 : ELSE
1226 1844 : DO ispin = 1, dft_control%nspins
1227 1844 : CALL pw_axpy(rho_g(ispin), rho_tot_gspace)
1228 : END DO
1229 : END IF
1230 :
1231 123995 : 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 44027 : 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 44027 : 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 44027 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mo_array
1255 :
1256 44027 : 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 44027 : mos=mo_array)
1261 :
1262 95989 : DO ispin = 1, SIZE(mo_derivs)
1263 :
1264 : CALL get_mo_set(mo_set=mo_array(ispin), mo_coeff=mo_coeff, &
1265 51962 : 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 51962 : 0.0_dp, mo_derivs(ispin)%matrix)
1268 :
1269 95989 : IF (dft_control%restricted) THEN
1270 : ! only the first mo_set are actual variables, but we still need both
1271 636 : CPASSERT(ispin == 1)
1272 636 : 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 636 : CALL get_mo_set(mo_set=mo_array(1), uniform_occupation=uniform_occupation)
1278 636 : CPASSERT(uniform_occupation)
1279 636 : CALL get_mo_set(mo_set=mo_array(2), uniform_occupation=uniform_occupation)
1280 636 : CPASSERT(uniform_occupation)
1281 :
1282 : ! The beta-spin might have fewer orbitals than alpa-spin...
1283 : ! create temporary matrices with beta_nmo columns
1284 636 : CALL get_mo_set(mo_set=mo_array(2), mo_coeff_b=mo_coeff_b)
1285 636 : CALL dbcsr_create(mo_derivs2_tmp1, template=mo_coeff_b)
1286 :
1287 : ! calculate beta derivatives
1288 636 : 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 636 : CALL dbcsr_create(mo_derivs2_tmp2, template=mo_derivs(1)%matrix)
1292 636 : 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 636 : blacs_env=mo_array(1)%mo_coeff%matrix_struct%context)
1299 :
1300 : ! add beta contribution to alpa mo_derivs
1301 636 : CALL dbcsr_add(mo_derivs(1)%matrix, mo_derivs2_tmp2, 1.0_dp, 1.0_dp)
1302 636 : CALL dbcsr_release(mo_derivs2_tmp1)
1303 636 : CALL dbcsr_release(mo_derivs2_tmp2)
1304 : END IF
1305 : END DO
1306 :
1307 44027 : IF (dft_control%do_admm_mo) THEN
1308 6390 : CALL calc_admm_mo_derivatives(qs_env, mo_derivs)
1309 : END IF
1310 :
1311 44027 : 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 259584 : 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 259584 : NULLIFY (ks_env)
1342 259584 : unit_nr = cp_logger_get_default_io_unit()
1343 :
1344 259584 : c_forces = .FALSE.
1345 259584 : energy_only = .FALSE.
1346 259584 : IF (PRESENT(just_energy)) energy_only = just_energy
1347 259584 : IF (PRESENT(calculate_forces)) c_forces = calculate_forces
1348 :
1349 259584 : IF (c_forces) THEN
1350 10471 : CALL timeset(routineN//'_forces', handle)
1351 : ELSE
1352 249113 : CALL timeset(routineN, handle)
1353 : END IF
1354 :
1355 259584 : 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 259584 : forces_up_to_date=forces_up_to_date)
1363 :
1364 259584 : do_rebuild = .FALSE.
1365 259584 : do_rebuild = do_rebuild .OR. rho_changed
1366 8551 : do_rebuild = do_rebuild .OR. s_mstruct_changed
1367 8551 : do_rebuild = do_rebuild .OR. potential_changed
1368 8551 : do_rebuild = do_rebuild .OR. (c_forces .AND. .NOT. forces_up_to_date)
1369 :
1370 : IF (do_rebuild) THEN
1371 251415 : CALL evaluate_core_matrix_traces(qs_env)
1372 :
1373 : ! the ks matrix will be rebuilt so this is fine now
1374 251415 : 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 251415 : print_active=print_active)
1380 :
1381 251415 : IF (.NOT. energy_only) THEN
1382 : CALL set_ks_env(ks_env, &
1383 : rho_changed=.FALSE., &
1384 : s_mstruct_changed=.FALSE., &
1385 462859 : forces_up_to_date=forces_up_to_date .OR. c_forces)
1386 : END IF
1387 : END IF
1388 :
1389 259584 : CALL timestop(handle)
1390 :
1391 259584 : 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 274757 : 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 274757 : 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 274757 : CALL timeset(routineN, handle)
1414 274757 : 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 274757 : matrix_h_kp=matrixkp_h)
1422 :
1423 274757 : IF (PRESENT(rho_ao_ext)) THEN
1424 23266 : rho_ao_kp => rho_ao_ext
1425 : ELSE
1426 251491 : CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
1427 : END IF
1428 :
1429 274757 : CALL calculate_ptrace(matrixkp_h, rho_ao_kp, energy%core, dft_control%nspins)
1430 :
1431 : ! Add the imaginary part in the RTP case
1432 274757 : IF (qs_env%run_rtp) THEN
1433 3220 : IF (dft_control%rtp_control%velocity_gauge) THEN
1434 150 : CALL get_qs_env(qs_env, matrix_h_im_kp=matrixkp_h)
1435 150 : CALL qs_rho_get(rho, rho_ao_im_kp=rho_ao_kp)
1436 150 : CALL calculate_ptrace(matrixkp_h, rho_ao_kp, energy_core_im, dft_control%nspins)
1437 150 : energy%core = energy%core - energy_core_im
1438 : END IF
1439 : END IF
1440 :
1441 : ! kinetic energy
1442 274757 : IF (ASSOCIATED(matrixkp_t)) &
1443 120045 : CALL calculate_ptrace(matrixkp_t, rho_ao_kp, energy%kinetic, dft_control%nspins)
1444 :
1445 274757 : CALL timestop(handle)
1446 274757 : 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 251435 : 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 251435 : CALL timeset(routineN, handle)
1467 251435 : NULLIFY (dft_control)
1468 :
1469 251435 : CALL get_qs_env(qs_env, dft_control=dft_control)
1470 :
1471 251435 : IF (dft_control%qs_control%semi_empirical) THEN
1472 : CALL build_se_fock_matrix(qs_env, &
1473 : calculate_forces=calculate_forces, &
1474 41374 : just_energy=just_energy)
1475 :
1476 210061 : ELSEIF (dft_control%qs_control%dftb) THEN
1477 : CALL build_dftb_ks_matrix(qs_env, &
1478 : calculate_forces=calculate_forces, &
1479 29478 : just_energy=just_energy)
1480 :
1481 180583 : ELSEIF (dft_control%qs_control%xtb) THEN
1482 60526 : IF (dft_control%qs_control%xtb_control%do_tblite) THEN
1483 : CALL build_tblite_ks_matrix(qs_env, &
1484 : calculate_forces=calculate_forces, &
1485 25666 : just_energy=just_energy)
1486 : ELSE
1487 : CALL build_xtb_ks_matrix(qs_env, &
1488 : calculate_forces=calculate_forces, &
1489 34860 : 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 120057 : print_active=print_active)
1496 : END IF
1497 :
1498 251435 : CALL timestop(handle)
1499 :
1500 251435 : 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 27696 : 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 27696 : 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 27696 : POINTER :: sab_orb
1524 : TYPE(qs_ks_env_type), POINTER :: ks_env
1525 :
1526 27696 : 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 27696 : matrix_ks_im_kp=matrixkp_im_ks)
1536 :
1537 27696 : IF (do_kpoints) THEN
1538 3174 : CALL get_kpoint_info(kpoints, sab_nl=sab_orb)
1539 : ELSE
1540 24522 : CALL get_qs_env(qs_env, sab_orb=sab_orb)
1541 : END IF
1542 :
1543 27696 : nspins = dft_control%nspins
1544 27696 : nimages = dft_control%nimages
1545 :
1546 27696 : IF (.NOT. ASSOCIATED(matrixkp_ks)) THEN
1547 27654 : CALL dbcsr_allocate_matrix_set(matrixkp_ks, nspins, nimages)
1548 27654 : refmatrix => matrix_s_kp(1, 1)%matrix
1549 58804 : DO ispin = 1, nspins
1550 284320 : DO ic = 1, nimages
1551 225516 : IF (nspins > 1) THEN
1552 28060 : IF (ispin == 1) THEN
1553 14030 : headline = "KOHN-SHAM MATRIX FOR ALPHA SPIN"
1554 : ELSE
1555 14030 : headline = "KOHN-SHAM MATRIX FOR BETA SPIN"
1556 : END IF
1557 : ELSE
1558 197456 : headline = "KOHN-SHAM MATRIX"
1559 : END IF
1560 225516 : ALLOCATE (matrixkp_ks(ispin, ic)%matrix)
1561 : CALL dbcsr_create(matrix=matrixkp_ks(ispin, ic)%matrix, template=refmatrix, &
1562 225516 : name=TRIM(headline), matrix_type=dbcsr_type_symmetric)
1563 225516 : CALL cp_dbcsr_alloc_block_from_nbl(matrixkp_ks(ispin, ic)%matrix, sab_orb)
1564 256666 : CALL dbcsr_set(matrixkp_ks(ispin, ic)%matrix, 0.0_dp)
1565 : END DO
1566 : END DO
1567 27654 : CALL set_ks_env(ks_env, matrix_ks_kp=matrixkp_ks)
1568 : END IF
1569 :
1570 27696 : IF (is_complex) THEN
1571 144 : IF (.NOT. ASSOCIATED(matrixkp_im_ks)) THEN
1572 144 : CPASSERT(nspins == SIZE(matrixkp_ks, 1))
1573 144 : CPASSERT(nimages == SIZE(matrixkp_ks, 2))
1574 144 : CALL dbcsr_allocate_matrix_set(matrixkp_im_ks, nspins, nimages)
1575 306 : DO ispin = 1, nspins
1576 468 : DO ic = 1, nimages
1577 162 : IF (nspins > 1) THEN
1578 36 : IF (ispin == 1) THEN
1579 18 : headline = "IMAGINARY KOHN-SHAM MATRIX FOR ALPHA SPIN"
1580 : ELSE
1581 18 : headline = "IMAGINARY KOHN-SHAM MATRIX FOR BETA SPIN"
1582 : END IF
1583 : ELSE
1584 126 : headline = "IMAGINARY KOHN-SHAM MATRIX"
1585 : END IF
1586 162 : ALLOCATE (matrixkp_im_ks(ispin, ic)%matrix)
1587 162 : 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 162 : name=TRIM(headline), matrix_type=dbcsr_type_antisymmetric)
1590 162 : CALL cp_dbcsr_alloc_block_from_nbl(matrixkp_im_ks(ispin, ic)%matrix, sab_orb)
1591 324 : CALL dbcsr_set(matrixkp_im_ks(ispin, ic)%matrix, 0.0_dp)
1592 : END DO
1593 : END DO
1594 144 : CALL set_ks_env(ks_env, matrix_ks_im_kp=matrixkp_im_ks)
1595 : END IF
1596 : END IF
1597 :
1598 27696 : END SUBROUTINE qs_ks_allocate_basics
1599 :
1600 : END MODULE qs_ks_methods
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