Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief Does all kind of post scf calculations for GPW/GAPW
10 : !> \par History
11 : !> Started as a copy from the relevant part of qs_scf
12 : !> Start to adapt for k-points [07.2015, JGH]
13 : !> \author Joost VandeVondele (10.2003)
14 : ! **************************************************************************************************
15 : MODULE qs_scf_post_gpw
16 : USE admm_types, ONLY: admm_type
17 : USE admm_utils, ONLY: admm_correct_for_eigenvalues,&
18 : admm_uncorrect_for_eigenvalues
19 : USE ai_onecenter, ONLY: sg_overlap
20 : USE atom_kind_orbitals, ONLY: calculate_atomic_density
21 : USE atomic_kind_types, ONLY: atomic_kind_type,&
22 : get_atomic_kind
23 : USE basis_set_types, ONLY: gto_basis_set_p_type,&
24 : gto_basis_set_type
25 : USE cell_types, ONLY: cell_type
26 : USE cp_array_utils, ONLY: cp_1d_r_p_type
27 : USE cp_blacs_env, ONLY: cp_blacs_env_type
28 : USE cp_control_types, ONLY: dft_control_type
29 : USE cp_dbcsr_api, ONLY: dbcsr_add,&
30 : dbcsr_p_type,&
31 : dbcsr_type
32 : USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
33 : dbcsr_deallocate_matrix_set
34 : USE cp_dbcsr_output, ONLY: cp_dbcsr_write_sparse_matrix
35 : USE cp_ddapc_util, ONLY: get_ddapc
36 : USE cp_fm_diag, ONLY: choose_eigv_solver
37 : USE cp_fm_struct, ONLY: cp_fm_struct_create,&
38 : cp_fm_struct_release,&
39 : cp_fm_struct_type
40 : USE cp_fm_types, ONLY: cp_fm_create,&
41 : cp_fm_get_info,&
42 : cp_fm_init_random,&
43 : cp_fm_release,&
44 : cp_fm_to_fm,&
45 : cp_fm_type
46 : USE cp_log_handling, ONLY: cp_get_default_logger,&
47 : cp_logger_get_default_io_unit,&
48 : cp_logger_type,&
49 : cp_to_string
50 : USE cp_output_handling, ONLY: cp_p_file,&
51 : cp_print_key_finished_output,&
52 : cp_print_key_should_output,&
53 : cp_print_key_unit_nr
54 : USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube
55 : USE dct, ONLY: pw_shrink
56 : USE ed_analysis, ONLY: edmf_analysis
57 : USE eeq_method, ONLY: eeq_print
58 : USE et_coupling_types, ONLY: set_et_coupling_type
59 : USE hfx_ri, ONLY: print_ri_hfx
60 : USE hirshfeld_methods, ONLY: comp_hirshfeld_charges,&
61 : comp_hirshfeld_i_charges,&
62 : create_shape_function,&
63 : save_hirshfeld_charges,&
64 : write_hirshfeld_charges
65 : USE hirshfeld_types, ONLY: create_hirshfeld_type,&
66 : hirshfeld_type,&
67 : release_hirshfeld_type,&
68 : set_hirshfeld_info
69 : USE iao_analysis, ONLY: iao_wfn_analysis
70 : USE iao_types, ONLY: iao_env_type,&
71 : iao_read_input
72 : USE input_constants, ONLY: &
73 : do_loc_both, do_loc_homo, do_loc_jacobi, do_loc_lumo, do_loc_mixed, do_loc_none, &
74 : ot_precond_full_all, radius_covalent, radius_user, ref_charge_atomic, ref_charge_mulliken
75 : USE input_section_types, ONLY: section_get_ival,&
76 : section_get_ivals,&
77 : section_get_lval,&
78 : section_get_rval,&
79 : section_vals_get,&
80 : section_vals_get_subs_vals,&
81 : section_vals_type,&
82 : section_vals_val_get
83 : USE kinds, ONLY: default_path_length,&
84 : default_string_length,&
85 : dp
86 : USE kpoint_types, ONLY: kpoint_type
87 : USE mao_wfn_analysis, ONLY: mao_analysis
88 : USE mathconstants, ONLY: pi
89 : USE memory_utilities, ONLY: reallocate
90 : USE message_passing, ONLY: mp_para_env_type
91 : USE minbas_wfn_analysis, ONLY: minbas_analysis
92 : USE molden_utils, ONLY: write_mos_molden
93 : USE molecule_types, ONLY: molecule_type
94 : USE mulliken, ONLY: mulliken_charges
95 : USE orbital_pointers, ONLY: indso
96 : USE particle_list_types, ONLY: particle_list_type
97 : USE particle_types, ONLY: particle_type
98 : USE physcon, ONLY: angstrom,&
99 : evolt
100 : USE population_analyses, ONLY: lowdin_population_analysis,&
101 : mulliken_population_analysis
102 : USE preconditioner_types, ONLY: preconditioner_type
103 : USE ps_implicit_types, ONLY: MIXED_BC,&
104 : MIXED_PERIODIC_BC,&
105 : NEUMANN_BC,&
106 : PERIODIC_BC
107 : USE pw_env_types, ONLY: pw_env_get,&
108 : pw_env_type
109 : USE pw_grids, ONLY: get_pw_grid_info
110 : USE pw_methods, ONLY: pw_axpy,&
111 : pw_copy,&
112 : pw_derive,&
113 : pw_integrate_function,&
114 : pw_scale,&
115 : pw_transfer,&
116 : pw_zero
117 : USE pw_poisson_methods, ONLY: pw_poisson_solve
118 : USE pw_poisson_types, ONLY: pw_poisson_implicit,&
119 : pw_poisson_type
120 : USE pw_pool_types, ONLY: pw_pool_p_type,&
121 : pw_pool_type
122 : USE pw_types, ONLY: pw_c1d_gs_type,&
123 : pw_r3d_rs_type
124 : USE qs_chargemol, ONLY: write_wfx
125 : USE qs_collocate_density, ONLY: calculate_rho_resp_all,&
126 : calculate_wavefunction
127 : USE qs_commutators, ONLY: build_com_hr_matrix
128 : USE qs_core_energies, ONLY: calculate_ptrace
129 : USE qs_dos, ONLY: calculate_dos,&
130 : calculate_dos_kp
131 : USE qs_electric_field_gradient, ONLY: qs_efg_calc
132 : USE qs_elf_methods, ONLY: qs_elf_calc
133 : USE qs_energy_types, ONLY: qs_energy_type
134 : USE qs_energy_window, ONLY: energy_windows
135 : USE qs_environment_types, ONLY: get_qs_env,&
136 : qs_environment_type,&
137 : set_qs_env
138 : USE qs_epr_hyp, ONLY: qs_epr_hyp_calc
139 : USE qs_grid_atom, ONLY: grid_atom_type
140 : USE qs_integral_utils, ONLY: basis_set_list_setup
141 : USE qs_kind_types, ONLY: get_qs_kind,&
142 : qs_kind_type
143 : USE qs_ks_methods, ONLY: calc_rho_tot_gspace,&
144 : qs_ks_update_qs_env
145 : USE qs_ks_types, ONLY: qs_ks_did_change
146 : USE qs_loc_dipole, ONLY: loc_dipole
147 : USE qs_loc_states, ONLY: get_localization_info
148 : USE qs_loc_types, ONLY: qs_loc_env_create,&
149 : qs_loc_env_release,&
150 : qs_loc_env_type
151 : USE qs_loc_utils, ONLY: loc_write_restart,&
152 : qs_loc_control_init,&
153 : qs_loc_env_init,&
154 : qs_loc_init,&
155 : retain_history
156 : USE qs_local_properties, ONLY: qs_local_energy,&
157 : qs_local_stress
158 : USE qs_mo_io, ONLY: write_dm_binary_restart
159 : USE qs_mo_methods, ONLY: calculate_subspace_eigenvalues,&
160 : make_mo_eig
161 : USE qs_mo_occupation, ONLY: set_mo_occupation
162 : USE qs_mo_types, ONLY: get_mo_set,&
163 : mo_set_type
164 : USE qs_moments, ONLY: qs_moment_berry_phase,&
165 : qs_moment_locop
166 : USE qs_neighbor_list_types, ONLY: get_iterator_info,&
167 : get_neighbor_list_set_p,&
168 : neighbor_list_iterate,&
169 : neighbor_list_iterator_create,&
170 : neighbor_list_iterator_p_type,&
171 : neighbor_list_iterator_release,&
172 : neighbor_list_set_p_type
173 : USE qs_ot_eigensolver, ONLY: ot_eigensolver
174 : USE qs_pdos, ONLY: calculate_projected_dos
175 : USE qs_resp, ONLY: resp_fit
176 : USE qs_rho0_types, ONLY: get_rho0_mpole,&
177 : mpole_rho_atom,&
178 : rho0_mpole_type
179 : USE qs_rho_atom_types, ONLY: rho_atom_type
180 : USE qs_rho_methods, ONLY: qs_rho_update_rho
181 : USE qs_rho_types, ONLY: qs_rho_get,&
182 : qs_rho_type
183 : USE qs_scf_csr_write, ONLY: write_hcore_matrix_csr,&
184 : write_ks_matrix_csr,&
185 : write_p_matrix_csr,&
186 : write_s_matrix_csr
187 : USE qs_scf_output, ONLY: qs_scf_write_mos
188 : USE qs_scf_types, ONLY: ot_method_nr,&
189 : qs_scf_env_type
190 : USE qs_scf_wfn_mix, ONLY: wfn_mix
191 : USE qs_subsys_types, ONLY: qs_subsys_get,&
192 : qs_subsys_type
193 : USE qs_wannier90, ONLY: wannier90_interface
194 : USE s_square_methods, ONLY: compute_s_square
195 : USE scf_control_types, ONLY: scf_control_type
196 : USE stm_images, ONLY: th_stm_image
197 : USE transport, ONLY: qs_scf_post_transport
198 : USE trexio_utils, ONLY: write_trexio
199 : USE virial_types, ONLY: virial_type
200 : USE voronoi_interface, ONLY: entry_voronoi_or_bqb
201 : USE xray_diffraction, ONLY: calculate_rhotot_elec_gspace,&
202 : xray_diffraction_spectrum
203 : #include "./base/base_uses.f90"
204 :
205 : IMPLICIT NONE
206 : PRIVATE
207 :
208 : ! Global parameters
209 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_scf_post_gpw'
210 : PUBLIC :: scf_post_calculation_gpw, &
211 : qs_scf_post_moments, &
212 : write_mo_dependent_results, &
213 : write_mo_free_results
214 :
215 : PUBLIC :: make_lumo_gpw
216 :
217 : ! **************************************************************************************************
218 :
219 : CONTAINS
220 :
221 : ! **************************************************************************************************
222 : !> \brief collects possible post - scf calculations and prints info / computes properties.
223 : !> \param qs_env the qs_env in which the qs_env lives
224 : !> \param wf_type ...
225 : !> \param do_mp2 ...
226 : !> \par History
227 : !> 02.2003 created [fawzi]
228 : !> 10.2004 moved here from qs_scf [Joost VandeVondele]
229 : !> started splitting out different subroutines
230 : !> 10.2015 added header for wave-function correlated methods [Vladimir Rybkin]
231 : !> \author fawzi
232 : !> \note
233 : !> this function changes mo_eigenvectors and mo_eigenvalues, depending on the print keys.
234 : !> In particular, MO_CUBES causes the MOs to be rotated to make them eigenstates of the KS
235 : !> matrix, and mo_eigenvalues is updated accordingly. This can, for unconverged wavefunctions,
236 : !> change afterwards slightly the forces (hence small numerical differences between MD
237 : !> with and without the debug print level). Ideally this should not happen...
238 : ! **************************************************************************************************
239 10053 : SUBROUTINE scf_post_calculation_gpw(qs_env, wf_type, do_mp2)
240 :
241 : TYPE(qs_environment_type), POINTER :: qs_env
242 : CHARACTER(6), OPTIONAL :: wf_type
243 : LOGICAL, OPTIONAL :: do_mp2
244 :
245 : CHARACTER(len=*), PARAMETER :: routineN = 'scf_post_calculation_gpw'
246 :
247 : INTEGER :: handle, homo, ispin, min_lumos, n_rep, &
248 : nchk_nmoloc, nhomo, nlumo, nlumo_stm, &
249 : nlumos, nmo, nspins, output_unit, &
250 : unit_nr
251 10053 : INTEGER, DIMENSION(:, :, :), POINTER :: marked_states
252 : LOGICAL :: check_write, compute_lumos, do_homo, do_kpoints, do_mixed, do_mo_cubes, do_stm, &
253 : do_wannier_cubes, has_homo, has_lumo, loc_explicit, loc_print_explicit, my_do_mp2, &
254 : my_localized_wfn, p_loc, p_loc_homo, p_loc_lumo, p_loc_mixed
255 : REAL(dp) :: e_kin
256 : REAL(KIND=dp) :: gap, homo_lumo(2, 2), total_zeff_corr
257 10053 : REAL(KIND=dp), DIMENSION(:), POINTER :: mo_eigenvalues
258 : TYPE(admm_type), POINTER :: admm_env
259 10053 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
260 10053 : TYPE(cp_1d_r_p_type), DIMENSION(:), POINTER :: mixed_evals, occupied_evals, &
261 10053 : unoccupied_evals, unoccupied_evals_stm
262 10053 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: mixed_orbs, occupied_orbs
263 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:), &
264 10053 : TARGET :: homo_localized, lumo_localized, &
265 10053 : mixed_localized
266 10053 : TYPE(cp_fm_type), DIMENSION(:), POINTER :: lumo_ptr, mo_loc_history, &
267 10053 : unoccupied_orbs, unoccupied_orbs_stm
268 : TYPE(cp_fm_type), POINTER :: mo_coeff
269 : TYPE(cp_logger_type), POINTER :: logger
270 10053 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_rmpv, matrix_p_mp2, matrix_s, &
271 10053 : mo_derivs
272 10053 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: kinetic_m, rho_ao
273 : TYPE(dft_control_type), POINTER :: dft_control
274 10053 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
275 10053 : TYPE(molecule_type), POINTER :: molecule_set(:)
276 : TYPE(mp_para_env_type), POINTER :: para_env
277 : TYPE(particle_list_type), POINTER :: particles
278 10053 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
279 : TYPE(pw_c1d_gs_type) :: wf_g
280 : TYPE(pw_env_type), POINTER :: pw_env
281 10053 : TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: pw_pools
282 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
283 : TYPE(pw_r3d_rs_type) :: wf_r
284 10053 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
285 : TYPE(qs_loc_env_type), POINTER :: qs_loc_env_homo, qs_loc_env_lumo, &
286 : qs_loc_env_mixed
287 : TYPE(qs_rho_type), POINTER :: rho
288 : TYPE(qs_scf_env_type), POINTER :: scf_env
289 : TYPE(qs_subsys_type), POINTER :: subsys
290 : TYPE(scf_control_type), POINTER :: scf_control
291 : TYPE(section_vals_type), POINTER :: dft_section, input, loc_print_section, &
292 : localize_section, print_key, &
293 : stm_section
294 :
295 10053 : CALL timeset(routineN, handle)
296 :
297 10053 : logger => cp_get_default_logger()
298 10053 : output_unit = cp_logger_get_default_io_unit(logger)
299 :
300 : ! Print out the type of wavefunction to distinguish between SCF and post-SCF
301 10053 : my_do_mp2 = .FALSE.
302 10053 : IF (PRESENT(do_mp2)) my_do_mp2 = do_mp2
303 10053 : IF (PRESENT(wf_type)) THEN
304 322 : IF (output_unit > 0) THEN
305 161 : WRITE (UNIT=output_unit, FMT='(/,(T1,A))') REPEAT("-", 40)
306 161 : WRITE (UNIT=output_unit, FMT='(/,(T3,A,T19,A,T25,A))') "Properties from ", wf_type, " density"
307 161 : WRITE (UNIT=output_unit, FMT='(/,(T1,A))') REPEAT("-", 40)
308 : END IF
309 : END IF
310 :
311 : ! Writes the data that is already available in qs_env
312 10053 : CALL get_qs_env(qs_env, scf_env=scf_env)
313 :
314 10053 : my_localized_wfn = .FALSE.
315 10053 : NULLIFY (admm_env, dft_control, pw_env, auxbas_pw_pool, pw_pools, mos, rho, &
316 10053 : mo_coeff, ks_rmpv, matrix_s, qs_loc_env_homo, qs_loc_env_lumo, scf_control, &
317 10053 : unoccupied_orbs, mo_eigenvalues, unoccupied_evals, &
318 10053 : unoccupied_evals_stm, molecule_set, mo_derivs, &
319 10053 : subsys, particles, input, print_key, kinetic_m, marked_states, &
320 10053 : mixed_evals, qs_loc_env_mixed)
321 10053 : NULLIFY (lumo_ptr, rho_ao)
322 :
323 10053 : has_homo = .FALSE.
324 10053 : has_lumo = .FALSE.
325 10053 : p_loc = .FALSE.
326 10053 : p_loc_homo = .FALSE.
327 10053 : p_loc_lumo = .FALSE.
328 10053 : p_loc_mixed = .FALSE.
329 :
330 10053 : CPASSERT(ASSOCIATED(scf_env))
331 10053 : CPASSERT(ASSOCIATED(qs_env))
332 : ! Here we start with data that needs a postprocessing...
333 : CALL get_qs_env(qs_env, &
334 : dft_control=dft_control, &
335 : molecule_set=molecule_set, &
336 : scf_control=scf_control, &
337 : do_kpoints=do_kpoints, &
338 : input=input, &
339 : subsys=subsys, &
340 : rho=rho, &
341 : pw_env=pw_env, &
342 : particle_set=particle_set, &
343 : atomic_kind_set=atomic_kind_set, &
344 10053 : qs_kind_set=qs_kind_set)
345 10053 : CALL qs_subsys_get(subsys, particles=particles)
346 :
347 10053 : CALL qs_rho_get(rho, rho_ao_kp=rho_ao)
348 :
349 10053 : IF (my_do_mp2) THEN
350 : ! Get the HF+MP2 density
351 322 : CALL get_qs_env(qs_env, matrix_p_mp2=matrix_p_mp2)
352 742 : DO ispin = 1, dft_control%nspins
353 742 : CALL dbcsr_add(rho_ao(ispin, 1)%matrix, matrix_p_mp2(ispin)%matrix, 1.0_dp, 1.0_dp)
354 : END DO
355 322 : CALL qs_rho_update_rho(rho, qs_env=qs_env)
356 322 : CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.)
357 : ! In MP2 case update the Hartree potential
358 322 : CALL update_hartree_with_mp2(rho, qs_env)
359 : END IF
360 :
361 10053 : CALL write_available_results(qs_env, scf_env)
362 :
363 : ! **** the kinetic energy
364 10053 : IF (cp_print_key_should_output(logger%iter_info, input, &
365 : "DFT%PRINT%KINETIC_ENERGY") /= 0) THEN
366 80 : CALL get_qs_env(qs_env, kinetic_kp=kinetic_m)
367 80 : CPASSERT(ASSOCIATED(kinetic_m))
368 80 : CPASSERT(ASSOCIATED(kinetic_m(1, 1)%matrix))
369 80 : CALL calculate_ptrace(kinetic_m, rho_ao, e_kin, dft_control%nspins)
370 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%KINETIC_ENERGY", &
371 80 : extension=".Log")
372 80 : IF (unit_nr > 0) THEN
373 40 : WRITE (unit_nr, '(T3,A,T55,F25.14)') "Electronic kinetic energy:", e_kin
374 : END IF
375 : CALL cp_print_key_finished_output(unit_nr, logger, input, &
376 80 : "DFT%PRINT%KINETIC_ENERGY")
377 : END IF
378 :
379 : ! Atomic Charges that require further computation
380 10053 : CALL qs_scf_post_charges(input, logger, qs_env)
381 :
382 : ! Moments of charge distribution
383 10053 : CALL qs_scf_post_moments(input, logger, qs_env, output_unit)
384 :
385 : ! Determine if we need to computer properties using the localized centers
386 10053 : dft_section => section_vals_get_subs_vals(input, "DFT")
387 10053 : localize_section => section_vals_get_subs_vals(dft_section, "LOCALIZE")
388 10053 : loc_print_section => section_vals_get_subs_vals(localize_section, "PRINT")
389 10053 : CALL section_vals_get(localize_section, explicit=loc_explicit)
390 10053 : CALL section_vals_get(loc_print_section, explicit=loc_print_explicit)
391 :
392 : ! Print_keys controlled by localization
393 10053 : IF (loc_print_explicit) THEN
394 96 : print_key => section_vals_get_subs_vals(loc_print_section, "MOLECULAR_DIPOLES")
395 96 : p_loc = BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)
396 96 : print_key => section_vals_get_subs_vals(loc_print_section, "TOTAL_DIPOLE")
397 96 : p_loc = p_loc .OR. BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)
398 96 : print_key => section_vals_get_subs_vals(loc_print_section, "WANNIER_CENTERS")
399 96 : p_loc = p_loc .OR. BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)
400 96 : print_key => section_vals_get_subs_vals(loc_print_section, "WANNIER_SPREADS")
401 96 : p_loc = p_loc .OR. BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)
402 96 : print_key => section_vals_get_subs_vals(loc_print_section, "WANNIER_CUBES")
403 96 : p_loc = p_loc .OR. BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)
404 96 : print_key => section_vals_get_subs_vals(loc_print_section, "MOLECULAR_STATES")
405 96 : p_loc = p_loc .OR. BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)
406 96 : print_key => section_vals_get_subs_vals(loc_print_section, "MOLECULAR_MOMENTS")
407 96 : p_loc = p_loc .OR. BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)
408 96 : print_key => section_vals_get_subs_vals(loc_print_section, "WANNIER_STATES")
409 96 : p_loc = p_loc .OR. BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)
410 : ELSE
411 : p_loc = .FALSE.
412 : END IF
413 10053 : IF (loc_explicit) THEN
414 : p_loc_homo = (section_get_ival(localize_section, "STATES") == do_loc_homo .OR. &
415 96 : section_get_ival(localize_section, "STATES") == do_loc_both) .AND. p_loc
416 : p_loc_lumo = (section_get_ival(localize_section, "STATES") == do_loc_lumo .OR. &
417 96 : section_get_ival(localize_section, "STATES") == do_loc_both) .AND. p_loc
418 96 : p_loc_mixed = (section_get_ival(localize_section, "STATES") == do_loc_mixed) .AND. p_loc
419 96 : CALL section_vals_val_get(localize_section, "LIST_UNOCCUPIED", n_rep_val=n_rep)
420 : ELSE
421 9957 : p_loc_homo = .FALSE.
422 9957 : p_loc_lumo = .FALSE.
423 9957 : p_loc_mixed = .FALSE.
424 9957 : n_rep = 0
425 : END IF
426 :
427 10053 : IF (n_rep == 0 .AND. p_loc_lumo) THEN
428 : CALL cp_abort(__LOCATION__, "No LIST_UNOCCUPIED was specified, "// &
429 0 : "therefore localization of unoccupied states will be skipped!")
430 0 : p_loc_lumo = .FALSE.
431 : END IF
432 :
433 : ! Control for STM
434 10053 : stm_section => section_vals_get_subs_vals(input, "DFT%PRINT%STM")
435 10053 : CALL section_vals_get(stm_section, explicit=do_stm)
436 10053 : nlumo_stm = 0
437 10053 : IF (do_stm) nlumo_stm = section_get_ival(stm_section, "NLUMO")
438 :
439 : ! check for CUBES (MOs and WANNIERS)
440 : do_mo_cubes = BTEST(cp_print_key_should_output(logger%iter_info, dft_section, "PRINT%MO_CUBES") &
441 10053 : , cp_p_file)
442 10053 : IF (loc_print_explicit) THEN
443 : do_wannier_cubes = BTEST(cp_print_key_should_output(logger%iter_info, loc_print_section, &
444 96 : "WANNIER_CUBES"), cp_p_file)
445 : ELSE
446 : do_wannier_cubes = .FALSE.
447 : END IF
448 10053 : nlumo = section_get_ival(dft_section, "PRINT%MO_CUBES%NLUMO")
449 10053 : nhomo = section_get_ival(dft_section, "PRINT%MO_CUBES%NHOMO")
450 :
451 : ! Setup the grids needed to compute a wavefunction given a vector..
452 10053 : IF (((do_mo_cubes .OR. do_wannier_cubes) .AND. (nlumo /= 0 .OR. nhomo /= 0)) .OR. p_loc) THEN
453 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
454 208 : pw_pools=pw_pools)
455 208 : CALL auxbas_pw_pool%create_pw(wf_r)
456 208 : CALL auxbas_pw_pool%create_pw(wf_g)
457 : END IF
458 :
459 10053 : IF (dft_control%restricted) THEN
460 : !For ROKS usefull only first term
461 74 : nspins = 1
462 : ELSE
463 9979 : nspins = dft_control%nspins
464 : END IF
465 : !Some info about ROKS
466 10053 : IF (dft_control%restricted .AND. (do_mo_cubes .OR. p_loc_homo)) THEN
467 0 : CALL cp_abort(__LOCATION__, "Unclear how we define MOs / localization in the restricted case ... ")
468 : ! It is possible to obtain Wannier centers for ROKS without rotations for SINGLE OCCUPIED ORBITALS
469 : END IF
470 : ! Makes the MOs eigenstates, computes eigenvalues, write cubes
471 10053 : IF (do_kpoints) THEN
472 220 : CPWARN_IF(do_mo_cubes, "Print MO cubes not implemented for k-point calculations")
473 : ELSE
474 : CALL get_qs_env(qs_env, &
475 : mos=mos, &
476 9833 : matrix_ks=ks_rmpv)
477 9833 : IF ((do_mo_cubes .AND. nhomo /= 0) .OR. do_stm) THEN
478 132 : CALL get_qs_env(qs_env, mo_derivs=mo_derivs)
479 132 : IF (dft_control%do_admm) THEN
480 0 : CALL get_qs_env(qs_env, admm_env=admm_env)
481 0 : CALL make_mo_eig(mos, nspins, ks_rmpv, scf_control, mo_derivs, admm_env=admm_env)
482 : ELSE
483 132 : IF (dft_control%hairy_probes) THEN
484 0 : scf_control%smear%do_smear = .FALSE.
485 : CALL make_mo_eig(mos, dft_control%nspins, ks_rmpv, scf_control, mo_derivs, &
486 : hairy_probes=dft_control%hairy_probes, &
487 0 : probe=dft_control%probe)
488 : ELSE
489 132 : CALL make_mo_eig(mos, dft_control%nspins, ks_rmpv, scf_control, mo_derivs)
490 : END IF
491 : END IF
492 282 : DO ispin = 1, dft_control%nspins
493 150 : CALL get_mo_set(mo_set=mos(ispin), eigenvalues=mo_eigenvalues, homo=homo)
494 282 : homo_lumo(ispin, 1) = mo_eigenvalues(homo)
495 : END DO
496 : has_homo = .TRUE.
497 : END IF
498 9833 : IF (do_mo_cubes .AND. nhomo /= 0) THEN
499 268 : DO ispin = 1, nspins
500 : ! Prints the cube files of OCCUPIED ORBITALS
501 : CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, &
502 142 : eigenvalues=mo_eigenvalues, homo=homo, nmo=nmo)
503 : CALL qs_scf_post_occ_cubes(input, dft_section, dft_control, logger, qs_env, &
504 268 : mo_coeff, wf_g, wf_r, particles, homo, ispin)
505 : END DO
506 : END IF
507 : END IF
508 :
509 : ! Initialize the localization environment, needed e.g. for wannier functions and molecular states
510 : ! Gets localization info for the occupied orbs
511 : ! - Possibly gets wannier functions
512 : ! - Possibly gets molecular states
513 10053 : IF (p_loc_homo) THEN
514 90 : IF (do_kpoints) THEN
515 0 : CPWARN("Localization not implemented for k-point calculations!")
516 : ELSEIF (dft_control%restricted &
517 : .AND. (section_get_ival(localize_section, "METHOD") /= do_loc_none) &
518 90 : .AND. (section_get_ival(localize_section, "METHOD") /= do_loc_jacobi)) THEN
519 0 : CPABORT("ROKS works only with LOCALIZE METHOD NONE or JACOBI")
520 : ELSE
521 376 : ALLOCATE (occupied_orbs(dft_control%nspins))
522 376 : ALLOCATE (occupied_evals(dft_control%nspins))
523 376 : ALLOCATE (homo_localized(dft_control%nspins))
524 196 : DO ispin = 1, dft_control%nspins
525 : CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, &
526 106 : eigenvalues=mo_eigenvalues)
527 106 : occupied_orbs(ispin) = mo_coeff
528 106 : occupied_evals(ispin)%array => mo_eigenvalues
529 106 : CALL cp_fm_create(homo_localized(ispin), occupied_orbs(ispin)%matrix_struct)
530 196 : CALL cp_fm_to_fm(occupied_orbs(ispin), homo_localized(ispin))
531 : END DO
532 :
533 90 : CALL get_qs_env(qs_env, mo_loc_history=mo_loc_history)
534 90 : do_homo = .TRUE.
535 :
536 720 : ALLOCATE (qs_loc_env_homo)
537 90 : CALL qs_loc_env_create(qs_loc_env_homo)
538 90 : CALL qs_loc_control_init(qs_loc_env_homo, localize_section, do_homo=do_homo)
539 : CALL qs_loc_init(qs_env, qs_loc_env_homo, localize_section, homo_localized, do_homo, &
540 90 : do_mo_cubes, mo_loc_history=mo_loc_history)
541 : CALL get_localization_info(qs_env, qs_loc_env_homo, localize_section, homo_localized, &
542 90 : wf_r, wf_g, particles, occupied_orbs, occupied_evals, marked_states)
543 :
544 : !retain the homo_localized for future use
545 90 : IF (qs_loc_env_homo%localized_wfn_control%use_history) THEN
546 10 : CALL retain_history(mo_loc_history, homo_localized)
547 10 : CALL set_qs_env(qs_env, mo_loc_history=mo_loc_history)
548 : END IF
549 :
550 : !write restart for localization of occupied orbitals
551 : CALL loc_write_restart(qs_loc_env_homo, loc_print_section, mos, &
552 90 : homo_localized, do_homo)
553 90 : CALL cp_fm_release(homo_localized)
554 90 : DEALLOCATE (occupied_orbs)
555 90 : DEALLOCATE (occupied_evals)
556 : ! Print Total Dipole if the localization has been performed
557 180 : IF (qs_loc_env_homo%do_localize) THEN
558 74 : CALL loc_dipole(input, dft_control, qs_loc_env_homo, logger, qs_env)
559 : END IF
560 : END IF
561 : END IF
562 :
563 : ! Gets the lumos, and eigenvalues for the lumos, and localize them if requested
564 10053 : IF (do_kpoints) THEN
565 220 : IF (do_mo_cubes .OR. p_loc_lumo) THEN
566 : ! nothing at the moment, not implemented
567 2 : CPWARN("Localization and MO related output not implemented for k-point calculations!")
568 : END IF
569 : ELSE
570 9833 : compute_lumos = do_mo_cubes .AND. nlumo /= 0
571 9833 : compute_lumos = compute_lumos .OR. p_loc_lumo
572 :
573 21556 : DO ispin = 1, dft_control%nspins
574 11723 : CALL get_mo_set(mo_set=mos(ispin), homo=homo, nmo=nmo)
575 33231 : compute_lumos = compute_lumos .AND. homo == nmo
576 : END DO
577 :
578 9833 : IF (do_mo_cubes .AND. .NOT. compute_lumos) THEN
579 :
580 94 : nlumo = section_get_ival(dft_section, "PRINT%MO_CUBES%NLUMO")
581 188 : DO ispin = 1, dft_control%nspins
582 :
583 94 : CALL get_mo_set(mo_set=mos(ispin), homo=homo, nmo=nmo, eigenvalues=mo_eigenvalues)
584 188 : IF (nlumo > nmo - homo) THEN
585 : ! this case not yet implemented
586 : ELSE
587 94 : IF (nlumo == -1) THEN
588 0 : nlumo = nmo - homo
589 : END IF
590 94 : IF (output_unit > 0) WRITE (output_unit, *) " "
591 94 : IF (output_unit > 0) WRITE (output_unit, *) " Lowest eigenvalues of the unoccupied subspace spin ", ispin
592 94 : IF (output_unit > 0) WRITE (output_unit, *) "---------------------------------------------"
593 94 : IF (output_unit > 0) WRITE (output_unit, '(4(1X,1F16.8))') mo_eigenvalues(homo + 1:homo + nlumo)
594 :
595 : ! Prints the cube files of UNOCCUPIED ORBITALS
596 94 : CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff)
597 : CALL qs_scf_post_unocc_cubes(input, dft_section, dft_control, logger, qs_env, &
598 94 : mo_coeff, wf_g, wf_r, particles, nlumo, homo, ispin, lumo=homo + 1)
599 : END IF
600 : END DO
601 :
602 : END IF
603 :
604 9801 : IF (compute_lumos) THEN
605 32 : check_write = .TRUE.
606 32 : min_lumos = nlumo
607 32 : IF (nlumo == 0) check_write = .FALSE.
608 32 : IF (p_loc_lumo) THEN
609 6 : do_homo = .FALSE.
610 48 : ALLOCATE (qs_loc_env_lumo)
611 6 : CALL qs_loc_env_create(qs_loc_env_lumo)
612 6 : CALL qs_loc_control_init(qs_loc_env_lumo, localize_section, do_homo=do_homo)
613 98 : min_lumos = MAX(MAXVAL(qs_loc_env_lumo%localized_wfn_control%loc_states(:, :)), nlumo)
614 : END IF
615 :
616 144 : ALLOCATE (unoccupied_orbs(dft_control%nspins))
617 144 : ALLOCATE (unoccupied_evals(dft_control%nspins))
618 32 : CALL make_lumo_gpw(qs_env, scf_env, unoccupied_orbs, unoccupied_evals, min_lumos, nlumos)
619 32 : lumo_ptr => unoccupied_orbs
620 80 : DO ispin = 1, dft_control%nspins
621 48 : has_lumo = .TRUE.
622 48 : homo_lumo(ispin, 2) = unoccupied_evals(ispin)%array(1)
623 48 : CALL get_mo_set(mo_set=mos(ispin), homo=homo)
624 80 : IF (check_write) THEN
625 48 : IF (p_loc_lumo .AND. nlumo /= -1) nlumos = MIN(nlumo, nlumos)
626 : ! Prints the cube files of UNOCCUPIED ORBITALS
627 : CALL qs_scf_post_unocc_cubes(input, dft_section, dft_control, logger, qs_env, &
628 48 : unoccupied_orbs(ispin), wf_g, wf_r, particles, nlumos, homo, ispin)
629 : END IF
630 : END DO
631 :
632 64 : IF (p_loc_lumo) THEN
633 30 : ALLOCATE (lumo_localized(dft_control%nspins))
634 18 : DO ispin = 1, dft_control%nspins
635 12 : CALL cp_fm_create(lumo_localized(ispin), unoccupied_orbs(ispin)%matrix_struct)
636 18 : CALL cp_fm_to_fm(unoccupied_orbs(ispin), lumo_localized(ispin))
637 : END DO
638 : CALL qs_loc_init(qs_env, qs_loc_env_lumo, localize_section, lumo_localized, do_homo, do_mo_cubes, &
639 6 : evals=unoccupied_evals)
640 : CALL qs_loc_env_init(qs_loc_env_lumo, qs_loc_env_lumo%localized_wfn_control, qs_env, &
641 6 : loc_coeff=unoccupied_orbs)
642 : CALL get_localization_info(qs_env, qs_loc_env_lumo, localize_section, &
643 : lumo_localized, wf_r, wf_g, particles, &
644 6 : unoccupied_orbs, unoccupied_evals, marked_states)
645 : CALL loc_write_restart(qs_loc_env_lumo, loc_print_section, mos, homo_localized, do_homo, &
646 6 : evals=unoccupied_evals)
647 6 : lumo_ptr => lumo_localized
648 : END IF
649 : END IF
650 :
651 9833 : IF (has_homo .AND. has_lumo) THEN
652 32 : IF (output_unit > 0) WRITE (output_unit, *) " "
653 80 : DO ispin = 1, dft_control%nspins
654 80 : IF (.NOT. scf_control%smear%do_smear) THEN
655 48 : gap = homo_lumo(ispin, 2) - homo_lumo(ispin, 1)
656 48 : IF (output_unit > 0) WRITE (output_unit, '(T2,A,F12.6)') &
657 24 : "HOMO - LUMO gap [eV] :", gap*evolt
658 : END IF
659 : END DO
660 : END IF
661 : END IF
662 :
663 10053 : IF (p_loc_mixed) THEN
664 2 : IF (do_kpoints) THEN
665 0 : CPWARN("Localization not implemented for k-point calculations!")
666 2 : ELSEIF (dft_control%restricted) THEN
667 0 : IF (output_unit > 0) WRITE (output_unit, *) &
668 0 : " Unclear how we define MOs / localization in the restricted case... skipping"
669 : ELSE
670 :
671 8 : ALLOCATE (mixed_orbs(dft_control%nspins))
672 8 : ALLOCATE (mixed_evals(dft_control%nspins))
673 8 : ALLOCATE (mixed_localized(dft_control%nspins))
674 4 : DO ispin = 1, dft_control%nspins
675 : CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, &
676 2 : eigenvalues=mo_eigenvalues)
677 2 : mixed_orbs(ispin) = mo_coeff
678 2 : mixed_evals(ispin)%array => mo_eigenvalues
679 2 : CALL cp_fm_create(mixed_localized(ispin), mixed_orbs(ispin)%matrix_struct)
680 4 : CALL cp_fm_to_fm(mixed_orbs(ispin), mixed_localized(ispin))
681 : END DO
682 :
683 2 : CALL get_qs_env(qs_env, mo_loc_history=mo_loc_history)
684 2 : do_homo = .FALSE.
685 2 : do_mixed = .TRUE.
686 2 : total_zeff_corr = scf_env%sum_zeff_corr
687 16 : ALLOCATE (qs_loc_env_mixed)
688 2 : CALL qs_loc_env_create(qs_loc_env_mixed)
689 2 : CALL qs_loc_control_init(qs_loc_env_mixed, localize_section, do_homo=do_homo, do_mixed=do_mixed)
690 : CALL qs_loc_init(qs_env, qs_loc_env_mixed, localize_section, mixed_localized, do_homo, &
691 : do_mo_cubes, mo_loc_history=mo_loc_history, tot_zeff_corr=total_zeff_corr, &
692 2 : do_mixed=do_mixed)
693 :
694 4 : DO ispin = 1, dft_control%nspins
695 4 : CALL cp_fm_get_info(mixed_localized(ispin), ncol_global=nchk_nmoloc)
696 : END DO
697 :
698 : CALL get_localization_info(qs_env, qs_loc_env_mixed, localize_section, mixed_localized, &
699 2 : wf_r, wf_g, particles, mixed_orbs, mixed_evals, marked_states)
700 :
701 : !retain the homo_localized for future use
702 2 : IF (qs_loc_env_mixed%localized_wfn_control%use_history) THEN
703 0 : CALL retain_history(mo_loc_history, mixed_localized)
704 0 : CALL set_qs_env(qs_env, mo_loc_history=mo_loc_history)
705 : END IF
706 :
707 : !write restart for localization of occupied orbitals
708 : CALL loc_write_restart(qs_loc_env_mixed, loc_print_section, mos, &
709 2 : mixed_localized, do_homo, do_mixed=do_mixed)
710 2 : CALL cp_fm_release(mixed_localized)
711 2 : DEALLOCATE (mixed_orbs)
712 4 : DEALLOCATE (mixed_evals)
713 : ! Print Total Dipole if the localization has been performed
714 : ! Revisit the formalism later
715 : !IF (qs_loc_env_mixed%do_localize) THEN
716 : ! CALL loc_dipole(input, dft_control, qs_loc_env_mixed, logger, qs_env)
717 : !END IF
718 : END IF
719 : END IF
720 :
721 : ! Deallocate grids needed to compute wavefunctions
722 10053 : IF (((do_mo_cubes .OR. do_wannier_cubes) .AND. (nlumo /= 0 .OR. nhomo /= 0)) .OR. p_loc) THEN
723 208 : CALL auxbas_pw_pool%give_back_pw(wf_r)
724 208 : CALL auxbas_pw_pool%give_back_pw(wf_g)
725 : END IF
726 :
727 : ! Destroy the localization environment
728 10053 : IF (.NOT. do_kpoints) THEN
729 9833 : IF (p_loc_homo) THEN
730 90 : CALL qs_loc_env_release(qs_loc_env_homo)
731 90 : DEALLOCATE (qs_loc_env_homo)
732 : END IF
733 9833 : IF (p_loc_lumo) THEN
734 6 : CALL qs_loc_env_release(qs_loc_env_lumo)
735 6 : DEALLOCATE (qs_loc_env_lumo)
736 : END IF
737 9833 : IF (p_loc_mixed) THEN
738 2 : CALL qs_loc_env_release(qs_loc_env_mixed)
739 2 : DEALLOCATE (qs_loc_env_mixed)
740 : END IF
741 : END IF
742 :
743 : ! generate a mix of wfns, and write to a restart
744 10053 : IF (do_kpoints) THEN
745 : ! nothing at the moment, not implemented
746 : ELSE
747 9833 : CALL get_qs_env(qs_env, matrix_s=matrix_s, para_env=para_env)
748 : CALL wfn_mix(mos, particle_set, dft_section, qs_kind_set, para_env, &
749 : output_unit, unoccupied_orbs=lumo_ptr, scf_env=scf_env, &
750 9833 : matrix_s=matrix_s, marked_states=marked_states)
751 :
752 9833 : IF (p_loc_lumo) CALL cp_fm_release(lumo_localized)
753 : END IF
754 10053 : IF (ASSOCIATED(marked_states)) THEN
755 16 : DEALLOCATE (marked_states)
756 : END IF
757 :
758 : ! This is just a deallocation for printing MO_CUBES or TDDFPT
759 10053 : IF (.NOT. do_kpoints) THEN
760 9833 : IF (compute_lumos) THEN
761 80 : DO ispin = 1, dft_control%nspins
762 48 : DEALLOCATE (unoccupied_evals(ispin)%array)
763 80 : CALL cp_fm_release(unoccupied_orbs(ispin))
764 : END DO
765 32 : DEALLOCATE (unoccupied_evals)
766 32 : DEALLOCATE (unoccupied_orbs)
767 : END IF
768 : END IF
769 :
770 : !stm images
771 10053 : IF (do_stm) THEN
772 6 : IF (do_kpoints) THEN
773 0 : CPWARN("STM not implemented for k-point calculations!")
774 : ELSE
775 6 : NULLIFY (unoccupied_orbs_stm, unoccupied_evals_stm)
776 6 : IF (nlumo_stm > 0) THEN
777 8 : ALLOCATE (unoccupied_orbs_stm(dft_control%nspins))
778 8 : ALLOCATE (unoccupied_evals_stm(dft_control%nspins))
779 : CALL make_lumo_gpw(qs_env, scf_env, unoccupied_orbs_stm, unoccupied_evals_stm, &
780 2 : nlumo_stm, nlumos)
781 : END IF
782 :
783 : CALL th_stm_image(qs_env, stm_section, particles, unoccupied_orbs_stm, &
784 6 : unoccupied_evals_stm)
785 :
786 6 : IF (nlumo_stm > 0) THEN
787 4 : DO ispin = 1, dft_control%nspins
788 4 : DEALLOCATE (unoccupied_evals_stm(ispin)%array)
789 : END DO
790 2 : DEALLOCATE (unoccupied_evals_stm)
791 2 : CALL cp_fm_release(unoccupied_orbs_stm)
792 : END IF
793 : END IF
794 : END IF
795 :
796 : ! Print coherent X-ray diffraction spectrum
797 10053 : CALL qs_scf_post_xray(input, dft_section, logger, qs_env, output_unit)
798 :
799 : ! Calculation of Electric Field Gradients
800 10053 : CALL qs_scf_post_efg(input, logger, qs_env)
801 :
802 : ! Calculation of ET
803 10053 : CALL qs_scf_post_et(input, qs_env, dft_control)
804 :
805 : ! Calculation of EPR Hyperfine Coupling Tensors
806 10053 : CALL qs_scf_post_epr(input, logger, qs_env)
807 :
808 : ! Calculation of properties needed for BASIS_MOLOPT optimizations
809 10053 : CALL qs_scf_post_molopt(input, logger, qs_env)
810 :
811 : ! Calculate ELF
812 10053 : CALL qs_scf_post_elf(input, logger, qs_env)
813 :
814 : ! Use Wannier90 interface
815 10053 : CALL wannier90_interface(input, logger, qs_env)
816 :
817 10053 : IF (my_do_mp2) THEN
818 : ! Get everything back
819 742 : DO ispin = 1, dft_control%nspins
820 742 : CALL dbcsr_add(rho_ao(ispin, 1)%matrix, matrix_p_mp2(ispin)%matrix, 1.0_dp, -1.0_dp)
821 : END DO
822 322 : CALL qs_rho_update_rho(rho, qs_env=qs_env)
823 322 : CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.)
824 : END IF
825 :
826 10053 : CALL timestop(handle)
827 :
828 20106 : END SUBROUTINE scf_post_calculation_gpw
829 :
830 : ! **************************************************************************************************
831 : !> \brief Gets the lumos, and eigenvalues for the lumos
832 : !> \param qs_env ...
833 : !> \param scf_env ...
834 : !> \param unoccupied_orbs ...
835 : !> \param unoccupied_evals ...
836 : !> \param nlumo ...
837 : !> \param nlumos ...
838 : ! **************************************************************************************************
839 34 : SUBROUTINE make_lumo_gpw(qs_env, scf_env, unoccupied_orbs, unoccupied_evals, nlumo, nlumos)
840 :
841 : TYPE(qs_environment_type), POINTER :: qs_env
842 : TYPE(qs_scf_env_type), POINTER :: scf_env
843 : TYPE(cp_fm_type), DIMENSION(:), INTENT(INOUT) :: unoccupied_orbs
844 : TYPE(cp_1d_r_p_type), DIMENSION(:), POINTER :: unoccupied_evals
845 : INTEGER, INTENT(IN) :: nlumo
846 : INTEGER, INTENT(OUT) :: nlumos
847 :
848 : CHARACTER(len=*), PARAMETER :: routineN = 'make_lumo_gpw'
849 :
850 : INTEGER :: handle, homo, ispin, n, nao, nmo, &
851 : output_unit
852 : TYPE(admm_type), POINTER :: admm_env
853 : TYPE(cp_blacs_env_type), POINTER :: blacs_env
854 : TYPE(cp_fm_struct_type), POINTER :: fm_struct_tmp
855 : TYPE(cp_fm_type), POINTER :: mo_coeff
856 : TYPE(cp_logger_type), POINTER :: logger
857 34 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_rmpv, matrix_s
858 : TYPE(dft_control_type), POINTER :: dft_control
859 34 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
860 : TYPE(mp_para_env_type), POINTER :: para_env
861 : TYPE(preconditioner_type), POINTER :: local_preconditioner
862 : TYPE(scf_control_type), POINTER :: scf_control
863 :
864 34 : CALL timeset(routineN, handle)
865 :
866 34 : NULLIFY (mos, ks_rmpv, scf_control, dft_control, admm_env, para_env, blacs_env)
867 : CALL get_qs_env(qs_env, &
868 : mos=mos, &
869 : matrix_ks=ks_rmpv, &
870 : scf_control=scf_control, &
871 : dft_control=dft_control, &
872 : matrix_s=matrix_s, &
873 : admm_env=admm_env, &
874 : para_env=para_env, &
875 34 : blacs_env=blacs_env)
876 :
877 34 : logger => cp_get_default_logger()
878 34 : output_unit = cp_logger_get_default_io_unit(logger)
879 :
880 84 : DO ispin = 1, dft_control%nspins
881 50 : NULLIFY (unoccupied_evals(ispin)%array)
882 : ! Always write eigenvalues
883 50 : IF (output_unit > 0) WRITE (output_unit, *) " "
884 50 : IF (output_unit > 0) WRITE (output_unit, *) " Lowest Eigenvalues of the unoccupied subspace spin ", ispin
885 50 : IF (output_unit > 0) WRITE (output_unit, FMT='(1X,A)') "-----------------------------------------------------"
886 50 : CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, homo=homo, nao=nao, nmo=nmo)
887 50 : CALL cp_fm_get_info(mo_coeff, nrow_global=n)
888 50 : nlumos = MAX(1, MIN(nlumo, nao - nmo))
889 50 : IF (nlumo == -1) nlumos = nao - nmo
890 150 : ALLOCATE (unoccupied_evals(ispin)%array(nlumos))
891 : CALL cp_fm_struct_create(fm_struct_tmp, para_env=para_env, context=blacs_env, &
892 50 : nrow_global=n, ncol_global=nlumos)
893 50 : CALL cp_fm_create(unoccupied_orbs(ispin), fm_struct_tmp, name="lumos")
894 50 : CALL cp_fm_struct_release(fm_struct_tmp)
895 50 : CALL cp_fm_init_random(unoccupied_orbs(ispin), nlumos)
896 :
897 : ! the full_all preconditioner makes not much sense for lumos search
898 50 : NULLIFY (local_preconditioner)
899 50 : IF (ASSOCIATED(scf_env%ot_preconditioner)) THEN
900 26 : local_preconditioner => scf_env%ot_preconditioner(1)%preconditioner
901 : ! this one can for sure not be right (as it has to match a given C0)
902 26 : IF (local_preconditioner%in_use == ot_precond_full_all) THEN
903 4 : NULLIFY (local_preconditioner)
904 : END IF
905 : END IF
906 :
907 : ! If we do ADMM, we add have to modify the Kohn-Sham matrix
908 50 : IF (dft_control%do_admm) THEN
909 0 : CALL admm_correct_for_eigenvalues(ispin, admm_env, ks_rmpv(ispin)%matrix)
910 : END IF
911 :
912 : CALL ot_eigensolver(matrix_h=ks_rmpv(ispin)%matrix, matrix_s=matrix_s(1)%matrix, &
913 : matrix_c_fm=unoccupied_orbs(ispin), &
914 : matrix_orthogonal_space_fm=mo_coeff, &
915 : eps_gradient=scf_control%eps_lumos, &
916 : preconditioner=local_preconditioner, &
917 : iter_max=scf_control%max_iter_lumos, &
918 50 : size_ortho_space=nmo)
919 :
920 : CALL calculate_subspace_eigenvalues(unoccupied_orbs(ispin), ks_rmpv(ispin)%matrix, &
921 : unoccupied_evals(ispin)%array, scr=output_unit, &
922 50 : ionode=output_unit > 0)
923 :
924 : ! If we do ADMM, we restore the original Kohn-Sham matrix
925 134 : IF (dft_control%do_admm) THEN
926 0 : CALL admm_uncorrect_for_eigenvalues(ispin, admm_env, ks_rmpv(ispin)%matrix)
927 : END IF
928 :
929 : END DO
930 :
931 34 : CALL timestop(handle)
932 :
933 34 : END SUBROUTINE make_lumo_gpw
934 : ! **************************************************************************************************
935 : !> \brief Computes and Prints Atomic Charges with several methods
936 : !> \param input ...
937 : !> \param logger ...
938 : !> \param qs_env the qs_env in which the qs_env lives
939 : ! **************************************************************************************************
940 10053 : SUBROUTINE qs_scf_post_charges(input, logger, qs_env)
941 : TYPE(section_vals_type), POINTER :: input
942 : TYPE(cp_logger_type), POINTER :: logger
943 : TYPE(qs_environment_type), POINTER :: qs_env
944 :
945 : CHARACTER(len=*), PARAMETER :: routineN = 'qs_scf_post_charges'
946 :
947 : INTEGER :: handle, print_level, unit_nr
948 : LOGICAL :: do_kpoints, print_it
949 : TYPE(section_vals_type), POINTER :: density_fit_section, print_key
950 :
951 10053 : CALL timeset(routineN, handle)
952 :
953 10053 : CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints)
954 :
955 : ! Mulliken charges require no further computation and are printed from write_mo_free_results
956 :
957 : ! Compute the Lowdin charges
958 10053 : print_key => section_vals_get_subs_vals(input, "DFT%PRINT%LOWDIN")
959 10053 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
960 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%LOWDIN", extension=".lowdin", &
961 82 : log_filename=.FALSE.)
962 82 : print_level = 1
963 82 : CALL section_vals_val_get(print_key, "PRINT_GOP", l_val=print_it)
964 82 : IF (print_it) print_level = 2
965 82 : CALL section_vals_val_get(print_key, "PRINT_ALL", l_val=print_it)
966 82 : IF (print_it) print_level = 3
967 82 : IF (do_kpoints) THEN
968 2 : CPWARN("Lowdin charges not implemented for k-point calculations!")
969 : ELSE
970 80 : CALL lowdin_population_analysis(qs_env, unit_nr, print_level)
971 : END IF
972 82 : CALL cp_print_key_finished_output(unit_nr, logger, input, "DFT%PRINT%LOWDIN")
973 : END IF
974 :
975 : ! Compute the RESP charges
976 10053 : CALL resp_fit(qs_env)
977 :
978 : ! Compute the Density Derived Atomic Point charges with the Bloechl scheme
979 10053 : print_key => section_vals_get_subs_vals(input, "PROPERTIES%FIT_CHARGE")
980 10053 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
981 : unit_nr = cp_print_key_unit_nr(logger, input, "PROPERTIES%FIT_CHARGE", extension=".Fitcharge", &
982 102 : log_filename=.FALSE.)
983 102 : density_fit_section => section_vals_get_subs_vals(input, "DFT%DENSITY_FITTING")
984 102 : CALL get_ddapc(qs_env, .FALSE., density_fit_section, iwc=unit_nr)
985 102 : CALL cp_print_key_finished_output(unit_nr, logger, input, "PROPERTIES%FIT_CHARGE")
986 : END IF
987 :
988 10053 : CALL timestop(handle)
989 :
990 10053 : END SUBROUTINE qs_scf_post_charges
991 :
992 : ! **************************************************************************************************
993 : !> \brief Computes and prints the Cube Files for MO
994 : !> \param input ...
995 : !> \param dft_section ...
996 : !> \param dft_control ...
997 : !> \param logger ...
998 : !> \param qs_env the qs_env in which the qs_env lives
999 : !> \param mo_coeff ...
1000 : !> \param wf_g ...
1001 : !> \param wf_r ...
1002 : !> \param particles ...
1003 : !> \param homo ...
1004 : !> \param ispin ...
1005 : ! **************************************************************************************************
1006 142 : SUBROUTINE qs_scf_post_occ_cubes(input, dft_section, dft_control, logger, qs_env, &
1007 : mo_coeff, wf_g, wf_r, particles, homo, ispin)
1008 : TYPE(section_vals_type), POINTER :: input, dft_section
1009 : TYPE(dft_control_type), POINTER :: dft_control
1010 : TYPE(cp_logger_type), POINTER :: logger
1011 : TYPE(qs_environment_type), POINTER :: qs_env
1012 : TYPE(cp_fm_type), INTENT(IN) :: mo_coeff
1013 : TYPE(pw_c1d_gs_type), INTENT(INOUT) :: wf_g
1014 : TYPE(pw_r3d_rs_type), INTENT(INOUT) :: wf_r
1015 : TYPE(particle_list_type), POINTER :: particles
1016 : INTEGER, INTENT(IN) :: homo, ispin
1017 :
1018 : CHARACTER(len=*), PARAMETER :: routineN = 'qs_scf_post_occ_cubes'
1019 :
1020 : CHARACTER(LEN=default_path_length) :: filename, my_pos_cube, title
1021 : INTEGER :: handle, i, ir, ivector, n_rep, nhomo, &
1022 : nlist, unit_nr
1023 142 : INTEGER, DIMENSION(:), POINTER :: list, list_index
1024 : LOGICAL :: append_cube, mpi_io
1025 142 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1026 : TYPE(cell_type), POINTER :: cell
1027 142 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1028 : TYPE(pw_env_type), POINTER :: pw_env
1029 142 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1030 :
1031 142 : CALL timeset(routineN, handle)
1032 :
1033 142 : NULLIFY (list_index)
1034 :
1035 : IF (BTEST(cp_print_key_should_output(logger%iter_info, dft_section, "PRINT%MO_CUBES") &
1036 142 : , cp_p_file) .AND. section_get_lval(dft_section, "PRINT%MO_CUBES%WRITE_CUBE")) THEN
1037 104 : nhomo = section_get_ival(dft_section, "PRINT%MO_CUBES%NHOMO")
1038 104 : append_cube = section_get_lval(dft_section, "PRINT%MO_CUBES%APPEND")
1039 104 : my_pos_cube = "REWIND"
1040 104 : IF (append_cube) THEN
1041 0 : my_pos_cube = "APPEND"
1042 : END IF
1043 104 : CALL section_vals_val_get(dft_section, "PRINT%MO_CUBES%HOMO_LIST", n_rep_val=n_rep)
1044 104 : IF (n_rep > 0) THEN ! write the cubes of the list
1045 0 : nlist = 0
1046 0 : DO ir = 1, n_rep
1047 0 : NULLIFY (list)
1048 : CALL section_vals_val_get(dft_section, "PRINT%MO_CUBES%HOMO_LIST", i_rep_val=ir, &
1049 0 : i_vals=list)
1050 0 : IF (ASSOCIATED(list)) THEN
1051 0 : CALL reallocate(list_index, 1, nlist + SIZE(list))
1052 0 : DO i = 1, SIZE(list)
1053 0 : list_index(i + nlist) = list(i)
1054 : END DO
1055 0 : nlist = nlist + SIZE(list)
1056 : END IF
1057 : END DO
1058 : ELSE
1059 :
1060 104 : IF (nhomo == -1) nhomo = homo
1061 104 : nlist = homo - MAX(1, homo - nhomo + 1) + 1
1062 312 : ALLOCATE (list_index(nlist))
1063 212 : DO i = 1, nlist
1064 212 : list_index(i) = MAX(1, homo - nhomo + 1) + i - 1
1065 : END DO
1066 : END IF
1067 212 : DO i = 1, nlist
1068 108 : ivector = list_index(i)
1069 : CALL get_qs_env(qs_env=qs_env, &
1070 : atomic_kind_set=atomic_kind_set, &
1071 : qs_kind_set=qs_kind_set, &
1072 : cell=cell, &
1073 : particle_set=particle_set, &
1074 108 : pw_env=pw_env)
1075 : CALL calculate_wavefunction(mo_coeff, ivector, wf_r, wf_g, atomic_kind_set, qs_kind_set, &
1076 108 : cell, dft_control, particle_set, pw_env)
1077 108 : WRITE (filename, '(a4,I5.5,a1,I1.1)') "WFN_", ivector, "_", ispin
1078 108 : mpi_io = .TRUE.
1079 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%MO_CUBES", extension=".cube", &
1080 : middle_name=TRIM(filename), file_position=my_pos_cube, log_filename=.FALSE., &
1081 108 : mpi_io=mpi_io)
1082 108 : WRITE (title, *) "WAVEFUNCTION ", ivector, " spin ", ispin, " i.e. HOMO - ", ivector - homo
1083 : CALL cp_pw_to_cube(wf_r, unit_nr, title, particles=particles, &
1084 108 : stride=section_get_ivals(dft_section, "PRINT%MO_CUBES%STRIDE"), mpi_io=mpi_io)
1085 212 : CALL cp_print_key_finished_output(unit_nr, logger, input, "DFT%PRINT%MO_CUBES", mpi_io=mpi_io)
1086 : END DO
1087 104 : IF (ASSOCIATED(list_index)) DEALLOCATE (list_index)
1088 : END IF
1089 :
1090 142 : CALL timestop(handle)
1091 :
1092 142 : END SUBROUTINE qs_scf_post_occ_cubes
1093 :
1094 : ! **************************************************************************************************
1095 : !> \brief Computes and prints the Cube Files for MO
1096 : !> \param input ...
1097 : !> \param dft_section ...
1098 : !> \param dft_control ...
1099 : !> \param logger ...
1100 : !> \param qs_env the qs_env in which the qs_env lives
1101 : !> \param unoccupied_orbs ...
1102 : !> \param wf_g ...
1103 : !> \param wf_r ...
1104 : !> \param particles ...
1105 : !> \param nlumos ...
1106 : !> \param homo ...
1107 : !> \param ispin ...
1108 : !> \param lumo ...
1109 : ! **************************************************************************************************
1110 142 : SUBROUTINE qs_scf_post_unocc_cubes(input, dft_section, dft_control, logger, qs_env, &
1111 : unoccupied_orbs, wf_g, wf_r, particles, nlumos, homo, ispin, lumo)
1112 :
1113 : TYPE(section_vals_type), POINTER :: input, dft_section
1114 : TYPE(dft_control_type), POINTER :: dft_control
1115 : TYPE(cp_logger_type), POINTER :: logger
1116 : TYPE(qs_environment_type), POINTER :: qs_env
1117 : TYPE(cp_fm_type), INTENT(IN) :: unoccupied_orbs
1118 : TYPE(pw_c1d_gs_type), INTENT(INOUT) :: wf_g
1119 : TYPE(pw_r3d_rs_type), INTENT(INOUT) :: wf_r
1120 : TYPE(particle_list_type), POINTER :: particles
1121 : INTEGER, INTENT(IN) :: nlumos, homo, ispin
1122 : INTEGER, INTENT(IN), OPTIONAL :: lumo
1123 :
1124 : CHARACTER(len=*), PARAMETER :: routineN = 'qs_scf_post_unocc_cubes'
1125 :
1126 : CHARACTER(LEN=default_path_length) :: filename, my_pos_cube, title
1127 : INTEGER :: handle, ifirst, index_mo, ivector, &
1128 : unit_nr
1129 : LOGICAL :: append_cube, mpi_io
1130 142 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1131 : TYPE(cell_type), POINTER :: cell
1132 142 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1133 : TYPE(pw_env_type), POINTER :: pw_env
1134 142 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1135 :
1136 142 : CALL timeset(routineN, handle)
1137 :
1138 : IF (BTEST(cp_print_key_should_output(logger%iter_info, dft_section, "PRINT%MO_CUBES"), cp_p_file) &
1139 142 : .AND. section_get_lval(dft_section, "PRINT%MO_CUBES%WRITE_CUBE")) THEN
1140 104 : NULLIFY (qs_kind_set, particle_set, pw_env, cell)
1141 104 : append_cube = section_get_lval(dft_section, "PRINT%MO_CUBES%APPEND")
1142 104 : my_pos_cube = "REWIND"
1143 104 : IF (append_cube) THEN
1144 0 : my_pos_cube = "APPEND"
1145 : END IF
1146 104 : ifirst = 1
1147 104 : IF (PRESENT(lumo)) ifirst = lumo
1148 242 : DO ivector = ifirst, ifirst + nlumos - 1
1149 : CALL get_qs_env(qs_env=qs_env, &
1150 : atomic_kind_set=atomic_kind_set, &
1151 : qs_kind_set=qs_kind_set, &
1152 : cell=cell, &
1153 : particle_set=particle_set, &
1154 138 : pw_env=pw_env)
1155 : CALL calculate_wavefunction(unoccupied_orbs, ivector, wf_r, wf_g, atomic_kind_set, &
1156 138 : qs_kind_set, cell, dft_control, particle_set, pw_env)
1157 :
1158 138 : IF (ifirst == 1) THEN
1159 130 : index_mo = homo + ivector
1160 : ELSE
1161 8 : index_mo = ivector
1162 : END IF
1163 138 : WRITE (filename, '(a4,I5.5,a1,I1.1)') "WFN_", index_mo, "_", ispin
1164 138 : mpi_io = .TRUE.
1165 :
1166 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%MO_CUBES", extension=".cube", &
1167 : middle_name=TRIM(filename), file_position=my_pos_cube, log_filename=.FALSE., &
1168 138 : mpi_io=mpi_io)
1169 138 : WRITE (title, *) "WAVEFUNCTION ", index_mo, " spin ", ispin, " i.e. LUMO + ", ifirst + ivector - 2
1170 : CALL cp_pw_to_cube(wf_r, unit_nr, title, particles=particles, &
1171 138 : stride=section_get_ivals(dft_section, "PRINT%MO_CUBES%STRIDE"), mpi_io=mpi_io)
1172 242 : CALL cp_print_key_finished_output(unit_nr, logger, input, "DFT%PRINT%MO_CUBES", mpi_io=mpi_io)
1173 : END DO
1174 : END IF
1175 :
1176 142 : CALL timestop(handle)
1177 :
1178 142 : END SUBROUTINE qs_scf_post_unocc_cubes
1179 :
1180 : ! **************************************************************************************************
1181 : !> \brief Computes and prints electric moments
1182 : !> \param input ...
1183 : !> \param logger ...
1184 : !> \param qs_env the qs_env in which the qs_env lives
1185 : !> \param output_unit ...
1186 : ! **************************************************************************************************
1187 11239 : SUBROUTINE qs_scf_post_moments(input, logger, qs_env, output_unit)
1188 : TYPE(section_vals_type), POINTER :: input
1189 : TYPE(cp_logger_type), POINTER :: logger
1190 : TYPE(qs_environment_type), POINTER :: qs_env
1191 : INTEGER, INTENT(IN) :: output_unit
1192 :
1193 : CHARACTER(len=*), PARAMETER :: routineN = 'qs_scf_post_moments'
1194 :
1195 : CHARACTER(LEN=default_path_length) :: filename
1196 : INTEGER :: handle, maxmom, reference, unit_nr
1197 : LOGICAL :: com_nl, do_kpoints, magnetic, periodic, &
1198 : second_ref_point, vel_reprs
1199 11239 : REAL(KIND=dp), DIMENSION(:), POINTER :: ref_point
1200 : TYPE(section_vals_type), POINTER :: print_key
1201 :
1202 11239 : CALL timeset(routineN, handle)
1203 :
1204 : print_key => section_vals_get_subs_vals(section_vals=input, &
1205 11239 : subsection_name="DFT%PRINT%MOMENTS")
1206 :
1207 11239 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
1208 :
1209 : maxmom = section_get_ival(section_vals=input, &
1210 1270 : keyword_name="DFT%PRINT%MOMENTS%MAX_MOMENT")
1211 : periodic = section_get_lval(section_vals=input, &
1212 1270 : keyword_name="DFT%PRINT%MOMENTS%PERIODIC")
1213 : reference = section_get_ival(section_vals=input, &
1214 1270 : keyword_name="DFT%PRINT%MOMENTS%REFERENCE")
1215 : magnetic = section_get_lval(section_vals=input, &
1216 1270 : keyword_name="DFT%PRINT%MOMENTS%MAGNETIC")
1217 : vel_reprs = section_get_lval(section_vals=input, &
1218 1270 : keyword_name="DFT%PRINT%MOMENTS%VEL_REPRS")
1219 : com_nl = section_get_lval(section_vals=input, &
1220 1270 : keyword_name="DFT%PRINT%MOMENTS%COM_NL")
1221 : second_ref_point = section_get_lval(section_vals=input, &
1222 1270 : keyword_name="DFT%PRINT%MOMENTS%SECOND_REFERENCE_POINT")
1223 :
1224 1270 : NULLIFY (ref_point)
1225 1270 : CALL section_vals_val_get(input, "DFT%PRINT%MOMENTS%REF_POINT", r_vals=ref_point)
1226 : unit_nr = cp_print_key_unit_nr(logger=logger, basis_section=input, &
1227 : print_key_path="DFT%PRINT%MOMENTS", extension=".dat", &
1228 1270 : middle_name="moments", log_filename=.FALSE.)
1229 :
1230 1270 : IF (output_unit > 0) THEN
1231 645 : IF (unit_nr /= output_unit) THEN
1232 33 : INQUIRE (UNIT=unit_nr, NAME=filename)
1233 : WRITE (UNIT=output_unit, FMT="(/,T2,A,2(/,T3,A),/)") &
1234 33 : "MOMENTS", "The electric/magnetic moments are written to file:", &
1235 66 : TRIM(filename)
1236 : ELSE
1237 612 : WRITE (UNIT=output_unit, FMT="(/,T2,A)") "ELECTRIC/MAGNETIC MOMENTS"
1238 : END IF
1239 : END IF
1240 :
1241 1270 : CALL get_qs_env(qs_env, do_kpoints=do_kpoints)
1242 :
1243 1270 : IF (do_kpoints) THEN
1244 2 : CPWARN("Moments not implemented for k-point calculations!")
1245 : ELSE
1246 1268 : IF (periodic) THEN
1247 472 : CALL qs_moment_berry_phase(qs_env, magnetic, maxmom, reference, ref_point, unit_nr)
1248 : ELSE
1249 796 : CALL qs_moment_locop(qs_env, magnetic, maxmom, reference, ref_point, unit_nr, vel_reprs, com_nl)
1250 : END IF
1251 : END IF
1252 :
1253 : CALL cp_print_key_finished_output(unit_nr=unit_nr, logger=logger, &
1254 1270 : basis_section=input, print_key_path="DFT%PRINT%MOMENTS")
1255 :
1256 1270 : IF (second_ref_point) THEN
1257 : reference = section_get_ival(section_vals=input, &
1258 0 : keyword_name="DFT%PRINT%MOMENTS%REFERENCE_2")
1259 :
1260 0 : NULLIFY (ref_point)
1261 0 : CALL section_vals_val_get(input, "DFT%PRINT%MOMENTS%REF_POINT_2", r_vals=ref_point)
1262 : unit_nr = cp_print_key_unit_nr(logger=logger, basis_section=input, &
1263 : print_key_path="DFT%PRINT%MOMENTS", extension=".dat", &
1264 0 : middle_name="moments_refpoint_2", log_filename=.FALSE.)
1265 :
1266 0 : IF (output_unit > 0) THEN
1267 0 : IF (unit_nr /= output_unit) THEN
1268 0 : INQUIRE (UNIT=unit_nr, NAME=filename)
1269 : WRITE (UNIT=output_unit, FMT="(/,T2,A,2(/,T3,A),/)") &
1270 0 : "MOMENTS", "The electric/magnetic moments for the second reference point are written to file:", &
1271 0 : TRIM(filename)
1272 : ELSE
1273 0 : WRITE (UNIT=output_unit, FMT="(/,T2,A)") "ELECTRIC/MAGNETIC MOMENTS"
1274 : END IF
1275 : END IF
1276 0 : IF (do_kpoints) THEN
1277 0 : CPWARN("Moments not implemented for k-point calculations!")
1278 : ELSE
1279 0 : IF (periodic) THEN
1280 0 : CALL qs_moment_berry_phase(qs_env, magnetic, maxmom, reference, ref_point, unit_nr)
1281 : ELSE
1282 0 : CALL qs_moment_locop(qs_env, magnetic, maxmom, reference, ref_point, unit_nr, vel_reprs, com_nl)
1283 : END IF
1284 : END IF
1285 : CALL cp_print_key_finished_output(unit_nr=unit_nr, logger=logger, &
1286 0 : basis_section=input, print_key_path="DFT%PRINT%MOMENTS")
1287 : END IF
1288 :
1289 : END IF
1290 :
1291 11239 : CALL timestop(handle)
1292 :
1293 11239 : END SUBROUTINE qs_scf_post_moments
1294 :
1295 : ! **************************************************************************************************
1296 : !> \brief Computes and prints the X-ray diffraction spectrum.
1297 : !> \param input ...
1298 : !> \param dft_section ...
1299 : !> \param logger ...
1300 : !> \param qs_env the qs_env in which the qs_env lives
1301 : !> \param output_unit ...
1302 : ! **************************************************************************************************
1303 10053 : SUBROUTINE qs_scf_post_xray(input, dft_section, logger, qs_env, output_unit)
1304 :
1305 : TYPE(section_vals_type), POINTER :: input, dft_section
1306 : TYPE(cp_logger_type), POINTER :: logger
1307 : TYPE(qs_environment_type), POINTER :: qs_env
1308 : INTEGER, INTENT(IN) :: output_unit
1309 :
1310 : CHARACTER(LEN=*), PARAMETER :: routineN = 'qs_scf_post_xray'
1311 :
1312 : CHARACTER(LEN=default_path_length) :: filename
1313 : INTEGER :: handle, unit_nr
1314 : REAL(KIND=dp) :: q_max
1315 : TYPE(section_vals_type), POINTER :: print_key
1316 :
1317 10053 : CALL timeset(routineN, handle)
1318 :
1319 : print_key => section_vals_get_subs_vals(section_vals=input, &
1320 10053 : subsection_name="DFT%PRINT%XRAY_DIFFRACTION_SPECTRUM")
1321 :
1322 10053 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
1323 : q_max = section_get_rval(section_vals=dft_section, &
1324 30 : keyword_name="PRINT%XRAY_DIFFRACTION_SPECTRUM%Q_MAX")
1325 : unit_nr = cp_print_key_unit_nr(logger=logger, &
1326 : basis_section=input, &
1327 : print_key_path="DFT%PRINT%XRAY_DIFFRACTION_SPECTRUM", &
1328 : extension=".dat", &
1329 : middle_name="xrd", &
1330 30 : log_filename=.FALSE.)
1331 30 : IF (output_unit > 0) THEN
1332 15 : INQUIRE (UNIT=unit_nr, NAME=filename)
1333 : WRITE (UNIT=output_unit, FMT="(/,/,T2,A)") &
1334 15 : "X-RAY DIFFRACTION SPECTRUM"
1335 15 : IF (unit_nr /= output_unit) THEN
1336 : WRITE (UNIT=output_unit, FMT="(/,T3,A,/,/,T3,A,/)") &
1337 14 : "The coherent X-ray diffraction spectrum is written to the file:", &
1338 28 : TRIM(filename)
1339 : END IF
1340 : END IF
1341 : CALL xray_diffraction_spectrum(qs_env=qs_env, &
1342 : unit_number=unit_nr, &
1343 30 : q_max=q_max)
1344 : CALL cp_print_key_finished_output(unit_nr=unit_nr, &
1345 : logger=logger, &
1346 : basis_section=input, &
1347 30 : print_key_path="DFT%PRINT%XRAY_DIFFRACTION_SPECTRUM")
1348 : END IF
1349 :
1350 10053 : CALL timestop(handle)
1351 :
1352 10053 : END SUBROUTINE qs_scf_post_xray
1353 :
1354 : ! **************************************************************************************************
1355 : !> \brief Computes and prints Electric Field Gradient
1356 : !> \param input ...
1357 : !> \param logger ...
1358 : !> \param qs_env the qs_env in which the qs_env lives
1359 : ! **************************************************************************************************
1360 10053 : SUBROUTINE qs_scf_post_efg(input, logger, qs_env)
1361 : TYPE(section_vals_type), POINTER :: input
1362 : TYPE(cp_logger_type), POINTER :: logger
1363 : TYPE(qs_environment_type), POINTER :: qs_env
1364 :
1365 : CHARACTER(len=*), PARAMETER :: routineN = 'qs_scf_post_efg'
1366 :
1367 : INTEGER :: handle
1368 : TYPE(section_vals_type), POINTER :: print_key
1369 :
1370 10053 : CALL timeset(routineN, handle)
1371 :
1372 : print_key => section_vals_get_subs_vals(section_vals=input, &
1373 10053 : subsection_name="DFT%PRINT%ELECTRIC_FIELD_GRADIENT")
1374 10053 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), &
1375 : cp_p_file)) THEN
1376 30 : CALL qs_efg_calc(qs_env=qs_env)
1377 : END IF
1378 :
1379 10053 : CALL timestop(handle)
1380 :
1381 10053 : END SUBROUTINE qs_scf_post_efg
1382 :
1383 : ! **************************************************************************************************
1384 : !> \brief Computes the Electron Transfer Coupling matrix element
1385 : !> \param input ...
1386 : !> \param qs_env the qs_env in which the qs_env lives
1387 : !> \param dft_control ...
1388 : ! **************************************************************************************************
1389 20106 : SUBROUTINE qs_scf_post_et(input, qs_env, dft_control)
1390 : TYPE(section_vals_type), POINTER :: input
1391 : TYPE(qs_environment_type), POINTER :: qs_env
1392 : TYPE(dft_control_type), POINTER :: dft_control
1393 :
1394 : CHARACTER(len=*), PARAMETER :: routineN = 'qs_scf_post_et'
1395 :
1396 : INTEGER :: handle, ispin
1397 : LOGICAL :: do_et
1398 10053 : TYPE(cp_fm_type), DIMENSION(:), POINTER :: my_mos
1399 : TYPE(section_vals_type), POINTER :: et_section
1400 :
1401 10053 : CALL timeset(routineN, handle)
1402 :
1403 : do_et = .FALSE.
1404 10053 : et_section => section_vals_get_subs_vals(input, "PROPERTIES%ET_COUPLING")
1405 10053 : CALL section_vals_get(et_section, explicit=do_et)
1406 10053 : IF (do_et) THEN
1407 10 : IF (qs_env%et_coupling%first_run) THEN
1408 10 : NULLIFY (my_mos)
1409 50 : ALLOCATE (my_mos(dft_control%nspins))
1410 50 : ALLOCATE (qs_env%et_coupling%et_mo_coeff(dft_control%nspins))
1411 30 : DO ispin = 1, dft_control%nspins
1412 : CALL cp_fm_create(matrix=my_mos(ispin), &
1413 : matrix_struct=qs_env%mos(ispin)%mo_coeff%matrix_struct, &
1414 20 : name="FIRST_RUN_COEFF"//TRIM(ADJUSTL(cp_to_string(ispin)))//"MATRIX")
1415 : CALL cp_fm_to_fm(qs_env%mos(ispin)%mo_coeff, &
1416 30 : my_mos(ispin))
1417 : END DO
1418 10 : CALL set_et_coupling_type(qs_env%et_coupling, et_mo_coeff=my_mos)
1419 10 : DEALLOCATE (my_mos)
1420 : END IF
1421 : END IF
1422 :
1423 10053 : CALL timestop(handle)
1424 :
1425 10053 : END SUBROUTINE qs_scf_post_et
1426 :
1427 : ! **************************************************************************************************
1428 : !> \brief compute the electron localization function
1429 : !>
1430 : !> \param input ...
1431 : !> \param logger ...
1432 : !> \param qs_env ...
1433 : !> \par History
1434 : !> 2012-07 Created [MI]
1435 : ! **************************************************************************************************
1436 10053 : SUBROUTINE qs_scf_post_elf(input, logger, qs_env)
1437 : TYPE(section_vals_type), POINTER :: input
1438 : TYPE(cp_logger_type), POINTER :: logger
1439 : TYPE(qs_environment_type), POINTER :: qs_env
1440 :
1441 : CHARACTER(len=*), PARAMETER :: routineN = 'qs_scf_post_elf'
1442 :
1443 : CHARACTER(LEN=default_path_length) :: filename, mpi_filename, my_pos_cube, &
1444 : title
1445 : INTEGER :: handle, ispin, output_unit, unit_nr
1446 : LOGICAL :: append_cube, gapw, mpi_io
1447 : REAL(dp) :: rho_cutoff
1448 : TYPE(dft_control_type), POINTER :: dft_control
1449 : TYPE(particle_list_type), POINTER :: particles
1450 : TYPE(pw_env_type), POINTER :: pw_env
1451 10053 : TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: pw_pools
1452 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1453 10053 : TYPE(pw_r3d_rs_type), ALLOCATABLE, DIMENSION(:) :: elf_r
1454 : TYPE(qs_subsys_type), POINTER :: subsys
1455 : TYPE(section_vals_type), POINTER :: elf_section
1456 :
1457 10053 : CALL timeset(routineN, handle)
1458 10053 : output_unit = cp_logger_get_default_io_unit(logger)
1459 :
1460 10053 : elf_section => section_vals_get_subs_vals(input, "DFT%PRINT%ELF_CUBE")
1461 10053 : IF (BTEST(cp_print_key_should_output(logger%iter_info, input, &
1462 : "DFT%PRINT%ELF_CUBE"), cp_p_file)) THEN
1463 :
1464 80 : NULLIFY (dft_control, pw_env, auxbas_pw_pool, pw_pools, particles, subsys)
1465 80 : CALL get_qs_env(qs_env, dft_control=dft_control, pw_env=pw_env, subsys=subsys)
1466 80 : CALL qs_subsys_get(subsys, particles=particles)
1467 :
1468 80 : gapw = dft_control%qs_control%gapw
1469 80 : IF (.NOT. gapw) THEN
1470 : ! allocate
1471 322 : ALLOCATE (elf_r(dft_control%nspins))
1472 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
1473 80 : pw_pools=pw_pools)
1474 162 : DO ispin = 1, dft_control%nspins
1475 82 : CALL auxbas_pw_pool%create_pw(elf_r(ispin))
1476 162 : CALL pw_zero(elf_r(ispin))
1477 : END DO
1478 :
1479 80 : IF (output_unit > 0) THEN
1480 : WRITE (UNIT=output_unit, FMT="(/,T15,A,/)") &
1481 40 : " ----- ELF is computed on the real space grid -----"
1482 : END IF
1483 80 : rho_cutoff = section_get_rval(elf_section, "density_cutoff")
1484 80 : CALL qs_elf_calc(qs_env, elf_r, rho_cutoff)
1485 :
1486 : ! write ELF into cube file
1487 80 : append_cube = section_get_lval(elf_section, "APPEND")
1488 80 : my_pos_cube = "REWIND"
1489 80 : IF (append_cube) THEN
1490 0 : my_pos_cube = "APPEND"
1491 : END IF
1492 :
1493 162 : DO ispin = 1, dft_control%nspins
1494 82 : WRITE (filename, '(a5,I1.1)') "ELF_S", ispin
1495 82 : WRITE (title, *) "ELF spin ", ispin
1496 82 : mpi_io = .TRUE.
1497 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%ELF_CUBE", extension=".cube", &
1498 : middle_name=TRIM(filename), file_position=my_pos_cube, log_filename=.FALSE., &
1499 82 : mpi_io=mpi_io, fout=mpi_filename)
1500 82 : IF (output_unit > 0) THEN
1501 41 : IF (.NOT. mpi_io) THEN
1502 0 : INQUIRE (UNIT=unit_nr, NAME=filename)
1503 : ELSE
1504 41 : filename = mpi_filename
1505 : END IF
1506 : WRITE (UNIT=output_unit, FMT="(/,T2,A,/,/,T2,A)") &
1507 41 : "ELF is written in cube file format to the file:", &
1508 82 : TRIM(filename)
1509 : END IF
1510 :
1511 : CALL cp_pw_to_cube(elf_r(ispin), unit_nr, title, particles=particles, &
1512 82 : stride=section_get_ivals(elf_section, "STRIDE"), mpi_io=mpi_io)
1513 82 : CALL cp_print_key_finished_output(unit_nr, logger, input, "DFT%PRINT%ELF_CUBE", mpi_io=mpi_io)
1514 :
1515 162 : CALL auxbas_pw_pool%give_back_pw(elf_r(ispin))
1516 : END DO
1517 :
1518 : ! deallocate
1519 80 : DEALLOCATE (elf_r)
1520 :
1521 : ELSE
1522 : ! not implemented
1523 0 : CPWARN("ELF not implemented for GAPW calculations!")
1524 : END IF
1525 :
1526 : END IF ! print key
1527 :
1528 10053 : CALL timestop(handle)
1529 :
1530 20106 : END SUBROUTINE qs_scf_post_elf
1531 :
1532 : ! **************************************************************************************************
1533 : !> \brief computes the condition number of the overlap matrix and
1534 : !> prints the value of the total energy. This is needed
1535 : !> for BASIS_MOLOPT optimizations
1536 : !> \param input ...
1537 : !> \param logger ...
1538 : !> \param qs_env the qs_env in which the qs_env lives
1539 : !> \par History
1540 : !> 2007-07 Created [Joost VandeVondele]
1541 : ! **************************************************************************************************
1542 10053 : SUBROUTINE qs_scf_post_molopt(input, logger, qs_env)
1543 : TYPE(section_vals_type), POINTER :: input
1544 : TYPE(cp_logger_type), POINTER :: logger
1545 : TYPE(qs_environment_type), POINTER :: qs_env
1546 :
1547 : CHARACTER(len=*), PARAMETER :: routineN = 'qs_scf_post_molopt'
1548 :
1549 : INTEGER :: handle, nao, unit_nr
1550 : REAL(KIND=dp) :: S_cond_number
1551 10053 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: eigenvalues
1552 : TYPE(cp_fm_struct_type), POINTER :: ao_ao_fmstruct
1553 : TYPE(cp_fm_type) :: fm_s, fm_work
1554 : TYPE(cp_fm_type), POINTER :: mo_coeff
1555 10053 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
1556 10053 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
1557 : TYPE(qs_energy_type), POINTER :: energy
1558 : TYPE(section_vals_type), POINTER :: print_key
1559 :
1560 10053 : CALL timeset(routineN, handle)
1561 :
1562 : print_key => section_vals_get_subs_vals(section_vals=input, &
1563 10053 : subsection_name="DFT%PRINT%BASIS_MOLOPT_QUANTITIES")
1564 10053 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), &
1565 : cp_p_file)) THEN
1566 :
1567 28 : CALL get_qs_env(qs_env, energy=energy, matrix_s=matrix_s, mos=mos)
1568 :
1569 : ! set up the two needed full matrices, using mo_coeff as a template
1570 28 : CALL get_mo_set(mo_set=mos(1), mo_coeff=mo_coeff, nao=nao)
1571 : CALL cp_fm_struct_create(fmstruct=ao_ao_fmstruct, &
1572 : nrow_global=nao, ncol_global=nao, &
1573 28 : template_fmstruct=mo_coeff%matrix_struct)
1574 : CALL cp_fm_create(fm_s, matrix_struct=ao_ao_fmstruct, &
1575 28 : name="fm_s")
1576 : CALL cp_fm_create(fm_work, matrix_struct=ao_ao_fmstruct, &
1577 28 : name="fm_work")
1578 28 : CALL cp_fm_struct_release(ao_ao_fmstruct)
1579 84 : ALLOCATE (eigenvalues(nao))
1580 :
1581 28 : CALL copy_dbcsr_to_fm(matrix_s(1)%matrix, fm_s)
1582 28 : CALL choose_eigv_solver(fm_s, fm_work, eigenvalues)
1583 :
1584 28 : CALL cp_fm_release(fm_s)
1585 28 : CALL cp_fm_release(fm_work)
1586 :
1587 1048 : S_cond_number = MAXVAL(ABS(eigenvalues))/MAX(MINVAL(ABS(eigenvalues)), EPSILON(0.0_dp))
1588 :
1589 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%BASIS_MOLOPT_QUANTITIES", &
1590 28 : extension=".molopt")
1591 :
1592 28 : IF (unit_nr > 0) THEN
1593 : ! please keep this format fixed, needs to be grepable for molopt
1594 : ! optimizations
1595 14 : WRITE (unit_nr, '(T2,A28,2A25)') "", "Tot. Ener.", "S Cond. Numb."
1596 14 : WRITE (unit_nr, '(T2,A28,2E25.17)') "BASIS_MOLOPT_QUANTITIES", energy%total, S_cond_number
1597 : END IF
1598 :
1599 : CALL cp_print_key_finished_output(unit_nr, logger, input, &
1600 84 : "DFT%PRINT%BASIS_MOLOPT_QUANTITIES")
1601 :
1602 : END IF
1603 :
1604 10053 : CALL timestop(handle)
1605 :
1606 20106 : END SUBROUTINE qs_scf_post_molopt
1607 :
1608 : ! **************************************************************************************************
1609 : !> \brief Dumps EPR
1610 : !> \param input ...
1611 : !> \param logger ...
1612 : !> \param qs_env the qs_env in which the qs_env lives
1613 : ! **************************************************************************************************
1614 10053 : SUBROUTINE qs_scf_post_epr(input, logger, qs_env)
1615 : TYPE(section_vals_type), POINTER :: input
1616 : TYPE(cp_logger_type), POINTER :: logger
1617 : TYPE(qs_environment_type), POINTER :: qs_env
1618 :
1619 : CHARACTER(len=*), PARAMETER :: routineN = 'qs_scf_post_epr'
1620 :
1621 : INTEGER :: handle
1622 : TYPE(section_vals_type), POINTER :: print_key
1623 :
1624 10053 : CALL timeset(routineN, handle)
1625 :
1626 : print_key => section_vals_get_subs_vals(section_vals=input, &
1627 10053 : subsection_name="DFT%PRINT%HYPERFINE_COUPLING_TENSOR")
1628 10053 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), &
1629 : cp_p_file)) THEN
1630 30 : CALL qs_epr_hyp_calc(qs_env=qs_env)
1631 : END IF
1632 :
1633 10053 : CALL timestop(handle)
1634 :
1635 10053 : END SUBROUTINE qs_scf_post_epr
1636 :
1637 : ! **************************************************************************************************
1638 : !> \brief Interface routine to trigger writing of results available from normal
1639 : !> SCF. Can write MO-dependent and MO free results (needed for call from
1640 : !> the linear scaling code)
1641 : !> \param qs_env the qs_env in which the qs_env lives
1642 : !> \param scf_env ...
1643 : ! **************************************************************************************************
1644 10053 : SUBROUTINE write_available_results(qs_env, scf_env)
1645 : TYPE(qs_environment_type), POINTER :: qs_env
1646 : TYPE(qs_scf_env_type), OPTIONAL, POINTER :: scf_env
1647 :
1648 : CHARACTER(len=*), PARAMETER :: routineN = 'write_available_results'
1649 :
1650 : INTEGER :: handle
1651 :
1652 10053 : CALL timeset(routineN, handle)
1653 :
1654 : ! those properties that require MOs (not suitable density matrix based methods)
1655 10053 : CALL write_mo_dependent_results(qs_env, scf_env)
1656 :
1657 : ! those that depend only on the density matrix, they should be linear scaling in their implementation
1658 10053 : CALL write_mo_free_results(qs_env)
1659 :
1660 10053 : CALL timestop(handle)
1661 :
1662 10053 : END SUBROUTINE write_available_results
1663 :
1664 : ! **************************************************************************************************
1665 : !> \brief Write QS results available if MO's are present (if switched on through the print_keys)
1666 : !> Writes only MO dependent results. Split is necessary as ls_scf does not
1667 : !> provide MO's
1668 : !> \param qs_env the qs_env in which the qs_env lives
1669 : !> \param scf_env ...
1670 : ! **************************************************************************************************
1671 10365 : SUBROUTINE write_mo_dependent_results(qs_env, scf_env)
1672 : TYPE(qs_environment_type), POINTER :: qs_env
1673 : TYPE(qs_scf_env_type), OPTIONAL, POINTER :: scf_env
1674 :
1675 : CHARACTER(len=*), PARAMETER :: routineN = 'write_mo_dependent_results'
1676 :
1677 : INTEGER :: handle, homo, ispin, nmo, output_unit
1678 : LOGICAL :: all_equal, do_kpoints, explicit
1679 : REAL(KIND=dp) :: maxocc, s_square, s_square_ideal, &
1680 : total_abs_spin_dens, total_spin_dens
1681 10365 : REAL(KIND=dp), DIMENSION(:), POINTER :: mo_eigenvalues, occupation_numbers
1682 : TYPE(admm_type), POINTER :: admm_env
1683 10365 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1684 : TYPE(cell_type), POINTER :: cell
1685 : TYPE(cp_fm_type), POINTER :: mo_coeff
1686 : TYPE(cp_logger_type), POINTER :: logger
1687 10365 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_rmpv, matrix_s
1688 : TYPE(dbcsr_type), POINTER :: mo_coeff_deriv
1689 : TYPE(dft_control_type), POINTER :: dft_control
1690 10365 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
1691 10365 : TYPE(molecule_type), POINTER :: molecule_set(:)
1692 : TYPE(particle_list_type), POINTER :: particles
1693 10365 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1694 : TYPE(pw_env_type), POINTER :: pw_env
1695 10365 : TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: pw_pools
1696 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1697 : TYPE(pw_r3d_rs_type) :: wf_r
1698 10365 : TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r
1699 : TYPE(qs_energy_type), POINTER :: energy
1700 10365 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1701 : TYPE(qs_rho_type), POINTER :: rho
1702 : TYPE(qs_subsys_type), POINTER :: subsys
1703 : TYPE(scf_control_type), POINTER :: scf_control
1704 : TYPE(section_vals_type), POINTER :: dft_section, input, sprint_section, &
1705 : trexio_section
1706 :
1707 : ! TYPE(kpoint_type), POINTER :: kpoints
1708 :
1709 10365 : CALL timeset(routineN, handle)
1710 :
1711 10365 : NULLIFY (cell, dft_control, pw_env, auxbas_pw_pool, pw_pools, mo_coeff, &
1712 10365 : mo_coeff_deriv, mo_eigenvalues, mos, atomic_kind_set, qs_kind_set, &
1713 10365 : particle_set, rho, ks_rmpv, matrix_s, scf_control, dft_section, &
1714 10365 : molecule_set, input, particles, subsys, rho_r)
1715 :
1716 10365 : logger => cp_get_default_logger()
1717 10365 : output_unit = cp_logger_get_default_io_unit(logger)
1718 :
1719 10365 : CPASSERT(ASSOCIATED(qs_env))
1720 : CALL get_qs_env(qs_env, &
1721 : dft_control=dft_control, &
1722 : molecule_set=molecule_set, &
1723 : atomic_kind_set=atomic_kind_set, &
1724 : particle_set=particle_set, &
1725 : qs_kind_set=qs_kind_set, &
1726 : admm_env=admm_env, &
1727 : scf_control=scf_control, &
1728 : input=input, &
1729 : cell=cell, &
1730 10365 : subsys=subsys)
1731 10365 : CALL qs_subsys_get(subsys, particles=particles)
1732 10365 : CALL get_qs_env(qs_env, rho=rho)
1733 10365 : CALL qs_rho_get(rho, rho_r=rho_r)
1734 :
1735 : ! k points
1736 10365 : CALL get_qs_env(qs_env, do_kpoints=do_kpoints)
1737 :
1738 : ! Write last MO information to output file if requested
1739 10365 : dft_section => section_vals_get_subs_vals(input, "DFT")
1740 10365 : IF (.NOT. qs_env%run_rtp) THEN
1741 10053 : CALL qs_scf_write_mos(qs_env, scf_env, final_mos=.TRUE.)
1742 10053 : trexio_section => section_vals_get_subs_vals(dft_section, "PRINT%TREXIO")
1743 10053 : CALL section_vals_get(trexio_section, explicit=explicit)
1744 10053 : IF (explicit) THEN
1745 8 : CALL write_trexio(qs_env, trexio_section)
1746 : END IF
1747 10053 : IF (.NOT. do_kpoints) THEN
1748 9833 : CALL get_qs_env(qs_env, mos=mos, matrix_ks=ks_rmpv)
1749 9833 : CALL write_dm_binary_restart(mos, dft_section, ks_rmpv)
1750 9833 : sprint_section => section_vals_get_subs_vals(dft_section, "PRINT%MO_MOLDEN")
1751 9833 : CALL write_mos_molden(mos, qs_kind_set, particle_set, sprint_section)
1752 : ! Write Chargemol .wfx
1753 9833 : IF (BTEST(cp_print_key_should_output(logger%iter_info, &
1754 : dft_section, "PRINT%CHARGEMOL"), &
1755 : cp_p_file)) THEN
1756 2 : CALL write_wfx(qs_env, dft_section)
1757 : END IF
1758 : END IF
1759 :
1760 : ! DOS printout after the SCF cycle is completed
1761 10053 : IF (BTEST(cp_print_key_should_output(logger%iter_info, dft_section, "PRINT%DOS") &
1762 : , cp_p_file)) THEN
1763 42 : IF (do_kpoints) THEN
1764 2 : CALL calculate_dos_kp(qs_env, dft_section)
1765 : ELSE
1766 40 : CALL get_qs_env(qs_env, mos=mos)
1767 40 : CALL calculate_dos(mos, dft_section)
1768 : END IF
1769 : END IF
1770 :
1771 : ! Print the projected density of states (pDOS) for each atomic kind
1772 10053 : IF (BTEST(cp_print_key_should_output(logger%iter_info, dft_section, "PRINT%PDOS"), &
1773 : cp_p_file)) THEN
1774 48 : IF (do_kpoints) THEN
1775 0 : CPWARN("Projected density of states (pDOS) is not implemented for k points")
1776 : ELSE
1777 : CALL get_qs_env(qs_env, &
1778 : mos=mos, &
1779 48 : matrix_ks=ks_rmpv)
1780 96 : DO ispin = 1, dft_control%nspins
1781 : ! With ADMM, we have to modify the Kohn-Sham matrix
1782 48 : IF (dft_control%do_admm) THEN
1783 0 : CALL admm_correct_for_eigenvalues(ispin, admm_env, ks_rmpv(ispin)%matrix)
1784 : END IF
1785 48 : IF (PRESENT(scf_env)) THEN
1786 48 : IF (scf_env%method == ot_method_nr) THEN
1787 : CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, &
1788 8 : eigenvalues=mo_eigenvalues)
1789 8 : IF (ASSOCIATED(qs_env%mo_derivs)) THEN
1790 8 : mo_coeff_deriv => qs_env%mo_derivs(ispin)%matrix
1791 : ELSE
1792 0 : mo_coeff_deriv => NULL()
1793 : END IF
1794 : CALL calculate_subspace_eigenvalues(mo_coeff, ks_rmpv(ispin)%matrix, mo_eigenvalues, &
1795 : do_rotation=.TRUE., &
1796 8 : co_rotate_dbcsr=mo_coeff_deriv)
1797 8 : CALL set_mo_occupation(mo_set=mos(ispin))
1798 : END IF
1799 : END IF
1800 48 : IF (dft_control%nspins == 2) THEN
1801 : CALL calculate_projected_dos(mos(ispin), atomic_kind_set, &
1802 0 : qs_kind_set, particle_set, qs_env, dft_section, ispin=ispin)
1803 : ELSE
1804 : CALL calculate_projected_dos(mos(ispin), atomic_kind_set, &
1805 48 : qs_kind_set, particle_set, qs_env, dft_section)
1806 : END IF
1807 : ! With ADMM, we have to undo the modification of the Kohn-Sham matrix
1808 96 : IF (dft_control%do_admm) THEN
1809 0 : CALL admm_uncorrect_for_eigenvalues(ispin, admm_env, ks_rmpv(ispin)%matrix)
1810 : END IF
1811 : END DO
1812 : END IF
1813 : END IF
1814 : END IF
1815 :
1816 : ! Integrated absolute spin density and spin contamination ***
1817 10365 : IF (dft_control%nspins == 2) THEN
1818 1982 : CALL get_qs_env(qs_env, mos=mos)
1819 1982 : CALL get_qs_env(qs_env=qs_env, pw_env=pw_env)
1820 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
1821 1982 : pw_pools=pw_pools)
1822 1982 : CALL auxbas_pw_pool%create_pw(wf_r)
1823 1982 : CALL pw_copy(rho_r(1), wf_r)
1824 1982 : CALL pw_axpy(rho_r(2), wf_r, alpha=-1._dp)
1825 1982 : total_spin_dens = pw_integrate_function(wf_r)
1826 1982 : IF (output_unit > 0) WRITE (UNIT=output_unit, FMT='(/,(T3,A,T61,F20.10))') &
1827 1014 : "Integrated spin density: ", total_spin_dens
1828 1982 : total_abs_spin_dens = pw_integrate_function(wf_r, oprt="ABS")
1829 1982 : IF (output_unit > 0) WRITE (UNIT=output_unit, FMT='((T3,A,T61,F20.10))') &
1830 1014 : "Integrated absolute spin density: ", total_abs_spin_dens
1831 1982 : CALL auxbas_pw_pool%give_back_pw(wf_r)
1832 : !
1833 : ! XXX Fix Me XXX
1834 : ! should be extended to the case where added MOs are present
1835 : ! should be extended to the k-point case
1836 : !
1837 1982 : IF (do_kpoints) THEN
1838 30 : CPWARN("Spin contamination estimate not implemented for k-points.")
1839 : ELSE
1840 1952 : all_equal = .TRUE.
1841 5856 : DO ispin = 1, dft_control%nspins
1842 : CALL get_mo_set(mo_set=mos(ispin), &
1843 : occupation_numbers=occupation_numbers, &
1844 : homo=homo, &
1845 : nmo=nmo, &
1846 3904 : maxocc=maxocc)
1847 5856 : IF (nmo > 0) THEN
1848 : all_equal = all_equal .AND. &
1849 : (ALL(occupation_numbers(1:homo) == maxocc) .AND. &
1850 22302 : ALL(occupation_numbers(homo + 1:nmo) == 0.0_dp))
1851 : END IF
1852 : END DO
1853 1952 : IF (.NOT. all_equal) THEN
1854 106 : IF (output_unit > 0) WRITE (UNIT=output_unit, FMT="(T3,A)") &
1855 53 : "WARNING: S**2 computation does not yet treat fractional occupied orbitals"
1856 : ELSE
1857 : CALL get_qs_env(qs_env=qs_env, &
1858 : matrix_s=matrix_s, &
1859 1846 : energy=energy)
1860 : CALL compute_s_square(mos=mos, matrix_s=matrix_s, s_square=s_square, &
1861 1846 : s_square_ideal=s_square_ideal)
1862 1846 : IF (output_unit > 0) WRITE (UNIT=output_unit, FMT='(T3,A,T51,2F15.6)') &
1863 946 : "Ideal and single determinant S**2 : ", s_square_ideal, s_square
1864 1846 : energy%s_square = s_square
1865 : END IF
1866 : END IF
1867 : END IF
1868 :
1869 10365 : CALL timestop(handle)
1870 :
1871 10365 : END SUBROUTINE write_mo_dependent_results
1872 :
1873 : ! **************************************************************************************************
1874 : !> \brief Write QS results always available (if switched on through the print_keys)
1875 : !> Can be called from ls_scf
1876 : !> \param qs_env the qs_env in which the qs_env lives
1877 : ! **************************************************************************************************
1878 11299 : SUBROUTINE write_mo_free_results(qs_env)
1879 : TYPE(qs_environment_type), POINTER :: qs_env
1880 :
1881 : CHARACTER(len=*), PARAMETER :: routineN = 'write_mo_free_results'
1882 : CHARACTER(len=1), DIMENSION(3), PARAMETER :: cdir = ["x", "y", "z"]
1883 :
1884 : CHARACTER(LEN=2) :: element_symbol
1885 : CHARACTER(LEN=default_path_length) :: filename, mpi_filename, my_pos_cube, &
1886 : my_pos_voro
1887 : CHARACTER(LEN=default_string_length) :: name, print_density
1888 : INTEGER :: after, handle, i, iat, iatom, id, ikind, img, iso, ispin, iw, l, n_rep_hf, nat, &
1889 : natom, nd(3), ngto, niso, nkind, np, nr, output_unit, print_level, should_print_bqb, &
1890 : should_print_voro, unit_nr, unit_nr_voro
1891 : LOGICAL :: append_cube, append_voro, do_hfx, do_kpoints, mpi_io, omit_headers, print_it, &
1892 : rho_r_valid, voro_print_txt, write_ks, write_xc, xrd_interface
1893 : REAL(KIND=dp) :: norm_factor, q_max, rho_hard, rho_soft, &
1894 : rho_total, rho_total_rspace, udvol, &
1895 : volume, zeff
1896 11299 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: zcharge
1897 11299 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: bfun
1898 11299 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: aedens, ccdens, ppdens
1899 : REAL(KIND=dp), DIMENSION(3) :: dr
1900 11299 : REAL(KIND=dp), DIMENSION(:), POINTER :: my_Q0
1901 11299 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1902 : TYPE(atomic_kind_type), POINTER :: atomic_kind
1903 : TYPE(cell_type), POINTER :: cell
1904 : TYPE(cp_logger_type), POINTER :: logger
1905 11299 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_hr
1906 11299 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: ks_rmpv, matrix_vxc, rho_ao
1907 : TYPE(dft_control_type), POINTER :: dft_control
1908 : TYPE(grid_atom_type), POINTER :: grid_atom
1909 : TYPE(iao_env_type) :: iao_env
1910 : TYPE(mp_para_env_type), POINTER :: para_env
1911 : TYPE(particle_list_type), POINTER :: particles
1912 11299 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1913 : TYPE(pw_c1d_gs_type) :: aux_g, rho_elec_gspace
1914 : TYPE(pw_c1d_gs_type), POINTER :: rho0_s_gs, rho_core, rhoz_cneo_s_gs
1915 : TYPE(pw_env_type), POINTER :: pw_env
1916 11299 : TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: pw_pools
1917 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1918 : TYPE(pw_r3d_rs_type) :: aux_r, rho_elec_rspace, wf_r
1919 11299 : TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r
1920 : TYPE(pw_r3d_rs_type), POINTER :: mb_rho, v_hartree_rspace, vee
1921 11299 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1922 : TYPE(qs_kind_type), POINTER :: qs_kind
1923 : TYPE(qs_rho_type), POINTER :: rho
1924 : TYPE(qs_subsys_type), POINTER :: subsys
1925 : TYPE(rho0_mpole_type), POINTER :: rho0_mpole
1926 11299 : TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho_atom_set
1927 : TYPE(rho_atom_type), POINTER :: rho_atom
1928 : TYPE(section_vals_type), POINTER :: dft_section, hfx_section, input, &
1929 : print_key, print_key_bqb, &
1930 : print_key_voro, xc_section
1931 :
1932 11299 : CALL timeset(routineN, handle)
1933 11299 : NULLIFY (cell, dft_control, pw_env, auxbas_pw_pool, pw_pools, hfx_section, &
1934 11299 : atomic_kind_set, qs_kind_set, particle_set, rho, ks_rmpv, rho_ao, rho_r, &
1935 11299 : dft_section, xc_section, input, particles, subsys, matrix_vxc, v_hartree_rspace, &
1936 11299 : vee)
1937 :
1938 11299 : logger => cp_get_default_logger()
1939 11299 : output_unit = cp_logger_get_default_io_unit(logger)
1940 :
1941 11299 : CPASSERT(ASSOCIATED(qs_env))
1942 : CALL get_qs_env(qs_env, &
1943 : atomic_kind_set=atomic_kind_set, &
1944 : qs_kind_set=qs_kind_set, &
1945 : particle_set=particle_set, &
1946 : cell=cell, &
1947 : para_env=para_env, &
1948 : dft_control=dft_control, &
1949 : input=input, &
1950 : do_kpoints=do_kpoints, &
1951 11299 : subsys=subsys)
1952 11299 : dft_section => section_vals_get_subs_vals(input, "DFT")
1953 11299 : CALL qs_subsys_get(subsys, particles=particles)
1954 :
1955 11299 : CALL get_qs_env(qs_env, rho=rho)
1956 11299 : CALL qs_rho_get(rho, rho_r=rho_r)
1957 :
1958 11299 : CALL get_qs_env(qs_env, nkind=nkind, natom=natom)
1959 33897 : ALLOCATE (zcharge(natom))
1960 31651 : DO ikind = 1, nkind
1961 20352 : CALL get_qs_kind(qs_kind_set(ikind), zeff=zeff)
1962 20352 : CALL get_atomic_kind(atomic_kind_set(ikind), natom=nat)
1963 74842 : DO iatom = 1, nat
1964 43191 : iat = atomic_kind_set(ikind)%atom_list(iatom)
1965 63543 : zcharge(iat) = zeff
1966 : END DO
1967 : END DO
1968 :
1969 : ! Print the total density (electronic + core charge)
1970 11299 : IF (BTEST(cp_print_key_should_output(logger%iter_info, input, &
1971 : "DFT%PRINT%TOT_DENSITY_CUBE"), cp_p_file)) THEN
1972 82 : NULLIFY (rho_core, rho0_s_gs, rhoz_cneo_s_gs)
1973 82 : append_cube = section_get_lval(input, "DFT%PRINT%TOT_DENSITY_CUBE%APPEND")
1974 82 : my_pos_cube = "REWIND"
1975 82 : IF (append_cube) THEN
1976 0 : my_pos_cube = "APPEND"
1977 : END IF
1978 :
1979 : CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, rho_core=rho_core, &
1980 82 : rho0_s_gs=rho0_s_gs, rhoz_cneo_s_gs=rhoz_cneo_s_gs)
1981 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
1982 82 : pw_pools=pw_pools)
1983 82 : CALL auxbas_pw_pool%create_pw(wf_r)
1984 82 : IF (dft_control%qs_control%gapw) THEN
1985 0 : IF (dft_control%qs_control%gapw_control%nopaw_as_gpw) THEN
1986 0 : CALL pw_axpy(rho_core, rho0_s_gs)
1987 0 : IF (ASSOCIATED(rhoz_cneo_s_gs)) THEN
1988 0 : CALL pw_axpy(rhoz_cneo_s_gs, rho0_s_gs)
1989 : END IF
1990 0 : CALL pw_transfer(rho0_s_gs, wf_r)
1991 0 : CALL pw_axpy(rho_core, rho0_s_gs, -1.0_dp)
1992 0 : IF (ASSOCIATED(rhoz_cneo_s_gs)) THEN
1993 0 : CALL pw_axpy(rhoz_cneo_s_gs, rho0_s_gs, -1.0_dp)
1994 : END IF
1995 : ELSE
1996 0 : IF (ASSOCIATED(rhoz_cneo_s_gs)) THEN
1997 0 : CALL pw_axpy(rhoz_cneo_s_gs, rho0_s_gs)
1998 : END IF
1999 0 : CALL pw_transfer(rho0_s_gs, wf_r)
2000 0 : IF (ASSOCIATED(rhoz_cneo_s_gs)) THEN
2001 0 : CALL pw_axpy(rhoz_cneo_s_gs, rho0_s_gs, -1.0_dp)
2002 : END IF
2003 : END IF
2004 : ELSE
2005 82 : CALL pw_transfer(rho_core, wf_r)
2006 : END IF
2007 164 : DO ispin = 1, dft_control%nspins
2008 164 : CALL pw_axpy(rho_r(ispin), wf_r)
2009 : END DO
2010 82 : filename = "TOTAL_DENSITY"
2011 82 : mpi_io = .TRUE.
2012 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%TOT_DENSITY_CUBE", &
2013 : extension=".cube", middle_name=TRIM(filename), file_position=my_pos_cube, &
2014 82 : log_filename=.FALSE., mpi_io=mpi_io)
2015 : CALL cp_pw_to_cube(wf_r, unit_nr, "TOTAL DENSITY", &
2016 : particles=particles, zeff=zcharge, &
2017 82 : stride=section_get_ivals(dft_section, "PRINT%TOT_DENSITY_CUBE%STRIDE"), mpi_io=mpi_io)
2018 : CALL cp_print_key_finished_output(unit_nr, logger, input, &
2019 82 : "DFT%PRINT%TOT_DENSITY_CUBE", mpi_io=mpi_io)
2020 82 : CALL auxbas_pw_pool%give_back_pw(wf_r)
2021 : END IF
2022 :
2023 : ! Write cube file with electron density
2024 11299 : IF (BTEST(cp_print_key_should_output(logger%iter_info, input, &
2025 : "DFT%PRINT%E_DENSITY_CUBE"), cp_p_file)) THEN
2026 : CALL section_vals_val_get(dft_section, &
2027 : keyword_name="PRINT%E_DENSITY_CUBE%DENSITY_INCLUDE", &
2028 150 : c_val=print_density)
2029 : print_density = TRIM(print_density)
2030 150 : append_cube = section_get_lval(input, "DFT%PRINT%E_DENSITY_CUBE%APPEND")
2031 150 : my_pos_cube = "REWIND"
2032 150 : IF (append_cube) THEN
2033 0 : my_pos_cube = "APPEND"
2034 : END IF
2035 : ! Write the info on core densities for the interface between cp2k and the XRD code
2036 : ! together with the valence density they are used to compute the form factor (Fourier transform)
2037 150 : xrd_interface = section_get_lval(input, "DFT%PRINT%E_DENSITY_CUBE%XRD_INTERFACE")
2038 150 : IF (xrd_interface) THEN
2039 : !cube file only contains soft density (GAPW)
2040 2 : IF (dft_control%qs_control%gapw) print_density = "SOFT_DENSITY"
2041 :
2042 2 : filename = "ELECTRON_DENSITY"
2043 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%E_DENSITY_CUBE", &
2044 : extension=".xrd", middle_name=TRIM(filename), &
2045 2 : file_position=my_pos_cube, log_filename=.FALSE.)
2046 2 : ngto = section_get_ival(input, "DFT%PRINT%E_DENSITY_CUBE%NGAUSS")
2047 2 : IF (output_unit > 0) THEN
2048 1 : INQUIRE (UNIT=unit_nr, NAME=filename)
2049 : WRITE (UNIT=output_unit, FMT="(/,T2,A,/,/,T2,A)") &
2050 1 : "The electron density (atomic part) is written to the file:", &
2051 2 : TRIM(filename)
2052 : END IF
2053 :
2054 2 : xc_section => section_vals_get_subs_vals(input, "DFT%XC")
2055 2 : nkind = SIZE(atomic_kind_set)
2056 2 : IF (unit_nr > 0) THEN
2057 1 : WRITE (unit_nr, *) "Atomic (core) densities"
2058 1 : WRITE (unit_nr, *) "Unit cell"
2059 1 : WRITE (unit_nr, FMT="(3F20.12)") cell%hmat(1, 1), cell%hmat(1, 2), cell%hmat(1, 3)
2060 1 : WRITE (unit_nr, FMT="(3F20.12)") cell%hmat(2, 1), cell%hmat(2, 2), cell%hmat(2, 3)
2061 1 : WRITE (unit_nr, FMT="(3F20.12)") cell%hmat(3, 1), cell%hmat(3, 2), cell%hmat(3, 3)
2062 1 : WRITE (unit_nr, *) "Atomic types"
2063 1 : WRITE (unit_nr, *) nkind
2064 : END IF
2065 : ! calculate atomic density and core density
2066 16 : ALLOCATE (ppdens(ngto, 2, nkind), aedens(ngto, 2, nkind), ccdens(ngto, 2, nkind))
2067 6 : DO ikind = 1, nkind
2068 4 : atomic_kind => atomic_kind_set(ikind)
2069 4 : qs_kind => qs_kind_set(ikind)
2070 4 : CALL get_atomic_kind(atomic_kind, name=name, element_symbol=element_symbol)
2071 : CALL calculate_atomic_density(ppdens(:, :, ikind), atomic_kind, qs_kind, ngto, &
2072 4 : iunit=output_unit, confine=.TRUE.)
2073 : CALL calculate_atomic_density(aedens(:, :, ikind), atomic_kind, qs_kind, ngto, &
2074 4 : iunit=output_unit, allelectron=.TRUE., confine=.TRUE.)
2075 52 : ccdens(:, 1, ikind) = aedens(:, 1, ikind)
2076 52 : ccdens(:, 2, ikind) = 0._dp
2077 : CALL project_function_a(ccdens(1:ngto, 2, ikind), ccdens(1:ngto, 1, ikind), &
2078 4 : ppdens(1:ngto, 2, ikind), ppdens(1:ngto, 1, ikind), 0)
2079 52 : ccdens(:, 2, ikind) = aedens(:, 2, ikind) - ccdens(:, 2, ikind)
2080 4 : IF (unit_nr > 0) THEN
2081 2 : WRITE (unit_nr, FMT="(I6,A10,A20)") ikind, TRIM(element_symbol), TRIM(name)
2082 2 : WRITE (unit_nr, FMT="(I6)") ngto
2083 2 : WRITE (unit_nr, *) " Total density"
2084 26 : WRITE (unit_nr, FMT="(2G24.12)") (aedens(i, 1, ikind), aedens(i, 2, ikind), i=1, ngto)
2085 2 : WRITE (unit_nr, *) " Core density"
2086 26 : WRITE (unit_nr, FMT="(2G24.12)") (ccdens(i, 1, ikind), ccdens(i, 2, ikind), i=1, ngto)
2087 : END IF
2088 6 : NULLIFY (atomic_kind)
2089 : END DO
2090 :
2091 2 : IF (dft_control%qs_control%gapw) THEN
2092 2 : CALL get_qs_env(qs_env=qs_env, rho_atom_set=rho_atom_set)
2093 :
2094 2 : IF (unit_nr > 0) THEN
2095 1 : WRITE (unit_nr, *) "Coordinates and GAPW density"
2096 : END IF
2097 2 : np = particles%n_els
2098 6 : DO iat = 1, np
2099 4 : CALL get_atomic_kind(particles%els(iat)%atomic_kind, kind_number=ikind)
2100 4 : CALL get_qs_kind(qs_kind_set(ikind), grid_atom=grid_atom)
2101 4 : rho_atom => rho_atom_set(iat)
2102 4 : IF (ASSOCIATED(rho_atom%rho_rad_h(1)%r_coef)) THEN
2103 2 : nr = SIZE(rho_atom%rho_rad_h(1)%r_coef, 1)
2104 2 : niso = SIZE(rho_atom%rho_rad_h(1)%r_coef, 2)
2105 : ELSE
2106 2 : nr = 0
2107 2 : niso = 0
2108 : END IF
2109 4 : CALL para_env%sum(nr)
2110 4 : CALL para_env%sum(niso)
2111 :
2112 16 : ALLOCATE (bfun(nr, niso))
2113 1840 : bfun = 0._dp
2114 8 : DO ispin = 1, dft_control%nspins
2115 8 : IF (ASSOCIATED(rho_atom%rho_rad_h(1)%r_coef)) THEN
2116 920 : bfun(:, :) = bfun + rho_atom%rho_rad_h(ispin)%r_coef - rho_atom%rho_rad_s(ispin)%r_coef
2117 : END IF
2118 : END DO
2119 4 : CALL para_env%sum(bfun)
2120 52 : ccdens(:, 1, ikind) = ppdens(:, 1, ikind)
2121 52 : ccdens(:, 2, ikind) = 0._dp
2122 4 : IF (unit_nr > 0) THEN
2123 8 : WRITE (unit_nr, '(I10,I5,3f12.6)') iat, ikind, particles%els(iat)%r
2124 : END IF
2125 40 : DO iso = 1, niso
2126 36 : l = indso(1, iso)
2127 36 : CALL project_function_b(ccdens(:, 2, ikind), ccdens(:, 1, ikind), bfun(:, iso), grid_atom, l)
2128 40 : IF (unit_nr > 0) THEN
2129 18 : WRITE (unit_nr, FMT="(3I6)") iso, l, ngto
2130 234 : WRITE (unit_nr, FMT="(2G24.12)") (ccdens(i, 1, ikind), ccdens(i, 2, ikind), i=1, ngto)
2131 : END IF
2132 : END DO
2133 10 : DEALLOCATE (bfun)
2134 : END DO
2135 : ELSE
2136 0 : IF (unit_nr > 0) THEN
2137 0 : WRITE (unit_nr, *) "Coordinates"
2138 0 : np = particles%n_els
2139 0 : DO iat = 1, np
2140 0 : CALL get_atomic_kind(particles%els(iat)%atomic_kind, kind_number=ikind)
2141 0 : WRITE (unit_nr, '(I10,I5,3f12.6)') iat, ikind, particles%els(iat)%r
2142 : END DO
2143 : END IF
2144 : END IF
2145 :
2146 2 : DEALLOCATE (ppdens, aedens, ccdens)
2147 :
2148 : CALL cp_print_key_finished_output(unit_nr, logger, input, &
2149 2 : "DFT%PRINT%E_DENSITY_CUBE")
2150 :
2151 : END IF
2152 150 : IF (dft_control%qs_control%gapw .AND. print_density == "TOTAL_DENSITY") THEN
2153 : ! total density in g-space not implemented for k-points
2154 4 : CPASSERT(.NOT. do_kpoints)
2155 : ! Print total electronic density
2156 : CALL get_qs_env(qs_env=qs_env, &
2157 4 : pw_env=pw_env)
2158 : CALL pw_env_get(pw_env=pw_env, &
2159 : auxbas_pw_pool=auxbas_pw_pool, &
2160 4 : pw_pools=pw_pools)
2161 4 : CALL auxbas_pw_pool%create_pw(pw=rho_elec_rspace)
2162 4 : CALL pw_zero(rho_elec_rspace)
2163 4 : CALL auxbas_pw_pool%create_pw(pw=rho_elec_gspace)
2164 4 : CALL pw_zero(rho_elec_gspace)
2165 : CALL get_pw_grid_info(pw_grid=rho_elec_gspace%pw_grid, &
2166 : dr=dr, &
2167 4 : vol=volume)
2168 16 : q_max = SQRT(SUM((pi/dr(:))**2))
2169 : CALL calculate_rhotot_elec_gspace(qs_env=qs_env, &
2170 : auxbas_pw_pool=auxbas_pw_pool, &
2171 : rhotot_elec_gspace=rho_elec_gspace, &
2172 : q_max=q_max, &
2173 : rho_hard=rho_hard, &
2174 4 : rho_soft=rho_soft)
2175 4 : rho_total = rho_hard + rho_soft
2176 : CALL get_pw_grid_info(pw_grid=rho_elec_gspace%pw_grid, &
2177 4 : vol=volume)
2178 : ! rhotot pw coefficients are by default scaled by grid volume
2179 : ! need to undo this to get proper charge from printed cube
2180 4 : CALL pw_scale(rho_elec_gspace, 1.0_dp/volume)
2181 :
2182 4 : CALL pw_transfer(rho_elec_gspace, rho_elec_rspace)
2183 4 : rho_total_rspace = pw_integrate_function(rho_elec_rspace, isign=-1)
2184 4 : filename = "TOTAL_ELECTRON_DENSITY"
2185 4 : mpi_io = .TRUE.
2186 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%E_DENSITY_CUBE", &
2187 : extension=".cube", middle_name=TRIM(filename), &
2188 : file_position=my_pos_cube, log_filename=.FALSE., mpi_io=mpi_io, &
2189 4 : fout=mpi_filename)
2190 4 : IF (output_unit > 0) THEN
2191 2 : IF (.NOT. mpi_io) THEN
2192 0 : INQUIRE (UNIT=unit_nr, NAME=filename)
2193 : ELSE
2194 2 : filename = mpi_filename
2195 : END IF
2196 : WRITE (UNIT=output_unit, FMT="(/,T2,A,/,/,T2,A)") &
2197 2 : "The total electron density is written in cube file format to the file:", &
2198 4 : TRIM(filename)
2199 : WRITE (UNIT=output_unit, FMT="(/,(T2,A,F20.10))") &
2200 2 : "q(max) [1/Angstrom] :", q_max/angstrom, &
2201 2 : "Soft electronic charge (G-space) :", rho_soft, &
2202 2 : "Hard electronic charge (G-space) :", rho_hard, &
2203 2 : "Total electronic charge (G-space):", rho_total, &
2204 4 : "Total electronic charge (R-space):", rho_total_rspace
2205 : END IF
2206 : CALL cp_pw_to_cube(rho_elec_rspace, unit_nr, "TOTAL ELECTRON DENSITY", &
2207 : particles=particles, zeff=zcharge, &
2208 4 : stride=section_get_ivals(dft_section, "PRINT%E_DENSITY_CUBE%STRIDE"), mpi_io=mpi_io)
2209 : CALL cp_print_key_finished_output(unit_nr, logger, input, &
2210 4 : "DFT%PRINT%E_DENSITY_CUBE", mpi_io=mpi_io)
2211 : ! Print total spin density for spin-polarized systems
2212 4 : IF (dft_control%nspins > 1) THEN
2213 2 : CALL pw_zero(rho_elec_gspace)
2214 2 : CALL pw_zero(rho_elec_rspace)
2215 : CALL calculate_rhotot_elec_gspace(qs_env=qs_env, &
2216 : auxbas_pw_pool=auxbas_pw_pool, &
2217 : rhotot_elec_gspace=rho_elec_gspace, &
2218 : q_max=q_max, &
2219 : rho_hard=rho_hard, &
2220 : rho_soft=rho_soft, &
2221 2 : fsign=-1.0_dp)
2222 2 : rho_total = rho_hard + rho_soft
2223 :
2224 : ! rhotot pw coefficients are by default scaled by grid volume
2225 : ! need to undo this to get proper charge from printed cube
2226 2 : CALL pw_scale(rho_elec_gspace, 1.0_dp/volume)
2227 :
2228 2 : CALL pw_transfer(rho_elec_gspace, rho_elec_rspace)
2229 2 : rho_total_rspace = pw_integrate_function(rho_elec_rspace, isign=-1)
2230 2 : filename = "TOTAL_SPIN_DENSITY"
2231 2 : mpi_io = .TRUE.
2232 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%E_DENSITY_CUBE", &
2233 : extension=".cube", middle_name=TRIM(filename), &
2234 : file_position=my_pos_cube, log_filename=.FALSE., mpi_io=mpi_io, &
2235 2 : fout=mpi_filename)
2236 2 : IF (output_unit > 0) THEN
2237 1 : IF (.NOT. mpi_io) THEN
2238 0 : INQUIRE (UNIT=unit_nr, NAME=filename)
2239 : ELSE
2240 1 : filename = mpi_filename
2241 : END IF
2242 : WRITE (UNIT=output_unit, FMT="(/,T2,A,/,/,T2,A)") &
2243 1 : "The total spin density is written in cube file format to the file:", &
2244 2 : TRIM(filename)
2245 : WRITE (UNIT=output_unit, FMT="(/,(T2,A,F20.10))") &
2246 1 : "q(max) [1/Angstrom] :", q_max/angstrom, &
2247 1 : "Soft part of the spin density (G-space):", rho_soft, &
2248 1 : "Hard part of the spin density (G-space):", rho_hard, &
2249 1 : "Total spin density (G-space) :", rho_total, &
2250 2 : "Total spin density (R-space) :", rho_total_rspace
2251 : END IF
2252 : CALL cp_pw_to_cube(rho_elec_rspace, unit_nr, "TOTAL SPIN DENSITY", &
2253 : particles=particles, zeff=zcharge, &
2254 2 : stride=section_get_ivals(dft_section, "PRINT%E_DENSITY_CUBE%STRIDE"), mpi_io=mpi_io)
2255 : CALL cp_print_key_finished_output(unit_nr, logger, input, &
2256 2 : "DFT%PRINT%E_DENSITY_CUBE", mpi_io=mpi_io)
2257 : END IF
2258 4 : CALL auxbas_pw_pool%give_back_pw(rho_elec_gspace)
2259 4 : CALL auxbas_pw_pool%give_back_pw(rho_elec_rspace)
2260 :
2261 146 : ELSE IF (print_density == "SOFT_DENSITY" .OR. .NOT. dft_control%qs_control%gapw) THEN
2262 142 : IF (dft_control%nspins > 1) THEN
2263 : CALL get_qs_env(qs_env=qs_env, &
2264 48 : pw_env=pw_env)
2265 : CALL pw_env_get(pw_env=pw_env, &
2266 : auxbas_pw_pool=auxbas_pw_pool, &
2267 48 : pw_pools=pw_pools)
2268 48 : CALL auxbas_pw_pool%create_pw(pw=rho_elec_rspace)
2269 48 : CALL pw_copy(rho_r(1), rho_elec_rspace)
2270 48 : CALL pw_axpy(rho_r(2), rho_elec_rspace)
2271 48 : filename = "ELECTRON_DENSITY"
2272 48 : mpi_io = .TRUE.
2273 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%E_DENSITY_CUBE", &
2274 : extension=".cube", middle_name=TRIM(filename), &
2275 : file_position=my_pos_cube, log_filename=.FALSE., mpi_io=mpi_io, &
2276 48 : fout=mpi_filename)
2277 48 : IF (output_unit > 0) THEN
2278 24 : IF (.NOT. mpi_io) THEN
2279 0 : INQUIRE (UNIT=unit_nr, NAME=filename)
2280 : ELSE
2281 24 : filename = mpi_filename
2282 : END IF
2283 : WRITE (UNIT=output_unit, FMT="(/,T2,A,/,/,T2,A)") &
2284 24 : "The sum of alpha and beta density is written in cube file format to the file:", &
2285 48 : TRIM(filename)
2286 : END IF
2287 : CALL cp_pw_to_cube(rho_elec_rspace, unit_nr, "SUM OF ALPHA AND BETA DENSITY", &
2288 : particles=particles, zeff=zcharge, &
2289 : stride=section_get_ivals(dft_section, "PRINT%E_DENSITY_CUBE%STRIDE"), &
2290 48 : mpi_io=mpi_io)
2291 : CALL cp_print_key_finished_output(unit_nr, logger, input, &
2292 48 : "DFT%PRINT%E_DENSITY_CUBE", mpi_io=mpi_io)
2293 48 : CALL pw_copy(rho_r(1), rho_elec_rspace)
2294 48 : CALL pw_axpy(rho_r(2), rho_elec_rspace, alpha=-1.0_dp)
2295 48 : filename = "SPIN_DENSITY"
2296 48 : mpi_io = .TRUE.
2297 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%E_DENSITY_CUBE", &
2298 : extension=".cube", middle_name=TRIM(filename), &
2299 : file_position=my_pos_cube, log_filename=.FALSE., mpi_io=mpi_io, &
2300 48 : fout=mpi_filename)
2301 48 : IF (output_unit > 0) THEN
2302 24 : IF (.NOT. mpi_io) THEN
2303 0 : INQUIRE (UNIT=unit_nr, NAME=filename)
2304 : ELSE
2305 24 : filename = mpi_filename
2306 : END IF
2307 : WRITE (UNIT=output_unit, FMT="(/,T2,A,/,/,T2,A)") &
2308 24 : "The spin density is written in cube file format to the file:", &
2309 48 : TRIM(filename)
2310 : END IF
2311 : CALL cp_pw_to_cube(rho_elec_rspace, unit_nr, "SPIN DENSITY", &
2312 : particles=particles, zeff=zcharge, &
2313 48 : stride=section_get_ivals(dft_section, "PRINT%E_DENSITY_CUBE%STRIDE"), mpi_io=mpi_io)
2314 : CALL cp_print_key_finished_output(unit_nr, logger, input, &
2315 48 : "DFT%PRINT%E_DENSITY_CUBE", mpi_io=mpi_io)
2316 48 : CALL auxbas_pw_pool%give_back_pw(rho_elec_rspace)
2317 : ELSE
2318 94 : filename = "ELECTRON_DENSITY"
2319 94 : mpi_io = .TRUE.
2320 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%E_DENSITY_CUBE", &
2321 : extension=".cube", middle_name=TRIM(filename), &
2322 : file_position=my_pos_cube, log_filename=.FALSE., mpi_io=mpi_io, &
2323 94 : fout=mpi_filename)
2324 94 : IF (output_unit > 0) THEN
2325 47 : IF (.NOT. mpi_io) THEN
2326 0 : INQUIRE (UNIT=unit_nr, NAME=filename)
2327 : ELSE
2328 47 : filename = mpi_filename
2329 : END IF
2330 : WRITE (UNIT=output_unit, FMT="(/,T2,A,/,/,T2,A)") &
2331 47 : "The electron density is written in cube file format to the file:", &
2332 94 : TRIM(filename)
2333 : END IF
2334 : CALL cp_pw_to_cube(rho_r(1), unit_nr, "ELECTRON DENSITY", &
2335 : particles=particles, zeff=zcharge, &
2336 94 : stride=section_get_ivals(dft_section, "PRINT%E_DENSITY_CUBE%STRIDE"), mpi_io=mpi_io)
2337 : CALL cp_print_key_finished_output(unit_nr, logger, input, &
2338 94 : "DFT%PRINT%E_DENSITY_CUBE", mpi_io=mpi_io)
2339 : END IF ! nspins
2340 :
2341 4 : ELSE IF (dft_control%qs_control%gapw .AND. print_density == "TOTAL_HARD_APPROX") THEN
2342 4 : CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, rho0_mpole=rho0_mpole, natom=natom)
2343 4 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, pw_pools=pw_pools)
2344 4 : CALL auxbas_pw_pool%create_pw(rho_elec_rspace)
2345 :
2346 4 : NULLIFY (my_Q0)
2347 12 : ALLOCATE (my_Q0(natom))
2348 16 : my_Q0 = 0.0_dp
2349 :
2350 : ! (eta/pi)**3: normalization for 3d gaussian of form exp(-eta*r**2)
2351 4 : norm_factor = SQRT((rho0_mpole%zet0_h/pi)**3)
2352 :
2353 : ! store hard part of electronic density in array
2354 16 : DO iat = 1, natom
2355 34 : my_Q0(iat) = SUM(rho0_mpole%mp_rho(iat)%Q0(1:dft_control%nspins))*norm_factor
2356 : END DO
2357 : ! multiply coeff with gaussian and put on realspace grid
2358 : ! coeff is the gaussian prefactor, eta the gaussian exponent
2359 4 : CALL calculate_rho_resp_all(rho_elec_rspace, coeff=my_Q0, natom=natom, eta=rho0_mpole%zet0_h, qs_env=qs_env)
2360 4 : rho_hard = pw_integrate_function(rho_elec_rspace, isign=-1)
2361 :
2362 4 : rho_soft = 0.0_dp
2363 10 : DO ispin = 1, dft_control%nspins
2364 6 : CALL pw_axpy(rho_r(ispin), rho_elec_rspace)
2365 10 : rho_soft = rho_soft + pw_integrate_function(rho_r(ispin), isign=-1)
2366 : END DO
2367 :
2368 4 : rho_total_rspace = rho_soft + rho_hard
2369 :
2370 4 : filename = "ELECTRON_DENSITY"
2371 4 : mpi_io = .TRUE.
2372 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%E_DENSITY_CUBE", &
2373 : extension=".cube", middle_name=TRIM(filename), &
2374 : file_position=my_pos_cube, log_filename=.FALSE., mpi_io=mpi_io, &
2375 4 : fout=mpi_filename)
2376 4 : IF (output_unit > 0) THEN
2377 2 : IF (.NOT. mpi_io) THEN
2378 0 : INQUIRE (UNIT=unit_nr, NAME=filename)
2379 : ELSE
2380 2 : filename = mpi_filename
2381 : END IF
2382 : WRITE (UNIT=output_unit, FMT="(/,T2,A,/,/,T2,A)") &
2383 2 : "The electron density is written in cube file format to the file:", &
2384 4 : TRIM(filename)
2385 : WRITE (UNIT=output_unit, FMT="(/,(T2,A,F20.10))") &
2386 2 : "Soft electronic charge (R-space) :", rho_soft, &
2387 2 : "Hard electronic charge (R-space) :", rho_hard, &
2388 4 : "Total electronic charge (R-space):", rho_total_rspace
2389 : END IF
2390 : CALL cp_pw_to_cube(rho_elec_rspace, unit_nr, "ELECTRON DENSITY", &
2391 : particles=particles, zeff=zcharge, &
2392 : stride=section_get_ivals(dft_section, "PRINT%E_DENSITY_CUBE%STRIDE"), &
2393 4 : mpi_io=mpi_io)
2394 : CALL cp_print_key_finished_output(unit_nr, logger, input, &
2395 4 : "DFT%PRINT%E_DENSITY_CUBE", mpi_io=mpi_io)
2396 :
2397 : !------------
2398 4 : IF (dft_control%nspins > 1) THEN
2399 8 : DO iat = 1, natom
2400 8 : my_Q0(iat) = (rho0_mpole%mp_rho(iat)%Q0(1) - rho0_mpole%mp_rho(iat)%Q0(2))*norm_factor
2401 : END DO
2402 2 : CALL pw_zero(rho_elec_rspace)
2403 2 : CALL calculate_rho_resp_all(rho_elec_rspace, coeff=my_Q0, natom=natom, eta=rho0_mpole%zet0_h, qs_env=qs_env)
2404 2 : rho_hard = pw_integrate_function(rho_elec_rspace, isign=-1)
2405 :
2406 2 : CALL pw_axpy(rho_r(1), rho_elec_rspace)
2407 2 : CALL pw_axpy(rho_r(2), rho_elec_rspace, alpha=-1.0_dp)
2408 : rho_soft = pw_integrate_function(rho_r(1), isign=-1) &
2409 2 : - pw_integrate_function(rho_r(2), isign=-1)
2410 :
2411 2 : rho_total_rspace = rho_soft + rho_hard
2412 :
2413 2 : filename = "SPIN_DENSITY"
2414 2 : mpi_io = .TRUE.
2415 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%E_DENSITY_CUBE", &
2416 : extension=".cube", middle_name=TRIM(filename), &
2417 : file_position=my_pos_cube, log_filename=.FALSE., mpi_io=mpi_io, &
2418 2 : fout=mpi_filename)
2419 2 : IF (output_unit > 0) THEN
2420 1 : IF (.NOT. mpi_io) THEN
2421 0 : INQUIRE (UNIT=unit_nr, NAME=filename)
2422 : ELSE
2423 1 : filename = mpi_filename
2424 : END IF
2425 : WRITE (UNIT=output_unit, FMT="(/,T2,A,/,/,T2,A)") &
2426 1 : "The spin density is written in cube file format to the file:", &
2427 2 : TRIM(filename)
2428 : WRITE (UNIT=output_unit, FMT="(/,(T2,A,F20.10))") &
2429 1 : "Soft part of the spin density :", rho_soft, &
2430 1 : "Hard part of the spin density :", rho_hard, &
2431 2 : "Total spin density (R-space) :", rho_total_rspace
2432 : END IF
2433 : CALL cp_pw_to_cube(rho_elec_rspace, unit_nr, "SPIN DENSITY", &
2434 : particles=particles, zeff=zcharge, &
2435 2 : stride=section_get_ivals(dft_section, "PRINT%E_DENSITY_CUBE%STRIDE"), mpi_io=mpi_io)
2436 : CALL cp_print_key_finished_output(unit_nr, logger, input, &
2437 2 : "DFT%PRINT%E_DENSITY_CUBE", mpi_io=mpi_io)
2438 : END IF ! nspins
2439 4 : CALL auxbas_pw_pool%give_back_pw(rho_elec_rspace)
2440 4 : DEALLOCATE (my_Q0)
2441 : END IF ! print_density
2442 : END IF ! print key
2443 :
2444 : IF (BTEST(cp_print_key_should_output(logger%iter_info, &
2445 11299 : dft_section, "PRINT%ENERGY_WINDOWS"), cp_p_file) .AND. .NOT. do_kpoints) THEN
2446 90 : CALL energy_windows(qs_env)
2447 : END IF
2448 :
2449 : ! Print the hartree potential
2450 11299 : IF (BTEST(cp_print_key_should_output(logger%iter_info, input, &
2451 : "DFT%PRINT%V_HARTREE_CUBE"), cp_p_file)) THEN
2452 :
2453 : CALL get_qs_env(qs_env=qs_env, &
2454 : pw_env=pw_env, &
2455 114 : v_hartree_rspace=v_hartree_rspace)
2456 114 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
2457 114 : CALL auxbas_pw_pool%create_pw(aux_r)
2458 :
2459 114 : append_cube = section_get_lval(input, "DFT%PRINT%V_HARTREE_CUBE%APPEND")
2460 114 : my_pos_cube = "REWIND"
2461 114 : IF (append_cube) THEN
2462 0 : my_pos_cube = "APPEND"
2463 : END IF
2464 114 : mpi_io = .TRUE.
2465 114 : CALL get_qs_env(qs_env=qs_env, pw_env=pw_env)
2466 114 : CALL pw_env_get(pw_env)
2467 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%V_HARTREE_CUBE", &
2468 114 : extension=".cube", middle_name="v_hartree", file_position=my_pos_cube, mpi_io=mpi_io)
2469 114 : udvol = 1.0_dp/v_hartree_rspace%pw_grid%dvol
2470 :
2471 114 : CALL pw_copy(v_hartree_rspace, aux_r)
2472 114 : CALL pw_scale(aux_r, udvol)
2473 :
2474 : CALL cp_pw_to_cube(aux_r, unit_nr, "HARTREE POTENTIAL", particles=particles, zeff=zcharge, &
2475 : stride=section_get_ivals(dft_section, &
2476 114 : "PRINT%V_HARTREE_CUBE%STRIDE"), mpi_io=mpi_io)
2477 : CALL cp_print_key_finished_output(unit_nr, logger, input, &
2478 114 : "DFT%PRINT%V_HARTREE_CUBE", mpi_io=mpi_io)
2479 :
2480 114 : CALL auxbas_pw_pool%give_back_pw(aux_r)
2481 : END IF
2482 :
2483 : ! Print the external potential
2484 11299 : IF (BTEST(cp_print_key_should_output(logger%iter_info, input, &
2485 : "DFT%PRINT%EXTERNAL_POTENTIAL_CUBE"), cp_p_file)) THEN
2486 86 : IF (dft_control%apply_external_potential) THEN
2487 4 : CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, vee=vee)
2488 4 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
2489 4 : CALL auxbas_pw_pool%create_pw(aux_r)
2490 :
2491 4 : append_cube = section_get_lval(input, "DFT%PRINT%EXTERNAL_POTENTIAL_CUBE%APPEND")
2492 4 : my_pos_cube = "REWIND"
2493 4 : IF (append_cube) THEN
2494 0 : my_pos_cube = "APPEND"
2495 : END IF
2496 4 : mpi_io = .TRUE.
2497 4 : CALL pw_env_get(pw_env)
2498 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%EXTERNAL_POTENTIAL_CUBE", &
2499 4 : extension=".cube", middle_name="ext_pot", file_position=my_pos_cube, mpi_io=mpi_io)
2500 :
2501 4 : CALL pw_copy(vee, aux_r)
2502 :
2503 : CALL cp_pw_to_cube(aux_r, unit_nr, "EXTERNAL POTENTIAL", particles=particles, zeff=zcharge, &
2504 : stride=section_get_ivals(dft_section, &
2505 4 : "PRINT%EXTERNAL_POTENTIAL_CUBE%STRIDE"), mpi_io=mpi_io)
2506 : CALL cp_print_key_finished_output(unit_nr, logger, input, &
2507 4 : "DFT%PRINT%EXTERNAL_POTENTIAL_CUBE", mpi_io=mpi_io)
2508 :
2509 4 : CALL auxbas_pw_pool%give_back_pw(aux_r)
2510 : END IF
2511 : END IF
2512 :
2513 : ! Print the Electrical Field Components
2514 11299 : IF (BTEST(cp_print_key_should_output(logger%iter_info, input, &
2515 : "DFT%PRINT%EFIELD_CUBE"), cp_p_file)) THEN
2516 :
2517 82 : CALL get_qs_env(qs_env=qs_env, pw_env=pw_env)
2518 82 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
2519 82 : CALL auxbas_pw_pool%create_pw(aux_r)
2520 82 : CALL auxbas_pw_pool%create_pw(aux_g)
2521 :
2522 82 : append_cube = section_get_lval(input, "DFT%PRINT%EFIELD_CUBE%APPEND")
2523 82 : my_pos_cube = "REWIND"
2524 82 : IF (append_cube) THEN
2525 0 : my_pos_cube = "APPEND"
2526 : END IF
2527 : CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, &
2528 82 : v_hartree_rspace=v_hartree_rspace)
2529 82 : CALL pw_env_get(pw_env)
2530 82 : udvol = 1.0_dp/v_hartree_rspace%pw_grid%dvol
2531 328 : DO id = 1, 3
2532 246 : mpi_io = .TRUE.
2533 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%EFIELD_CUBE", &
2534 : extension=".cube", middle_name="efield_"//cdir(id), file_position=my_pos_cube, &
2535 246 : mpi_io=mpi_io)
2536 :
2537 246 : CALL pw_transfer(v_hartree_rspace, aux_g)
2538 246 : nd = 0
2539 246 : nd(id) = 1
2540 246 : CALL pw_derive(aux_g, nd)
2541 246 : CALL pw_transfer(aux_g, aux_r)
2542 246 : CALL pw_scale(aux_r, udvol)
2543 :
2544 : CALL cp_pw_to_cube(aux_r, &
2545 : unit_nr, "ELECTRIC FIELD", particles=particles, zeff=zcharge, &
2546 : stride=section_get_ivals(dft_section, &
2547 246 : "PRINT%EFIELD_CUBE%STRIDE"), mpi_io=mpi_io)
2548 : CALL cp_print_key_finished_output(unit_nr, logger, input, &
2549 328 : "DFT%PRINT%EFIELD_CUBE", mpi_io=mpi_io)
2550 : END DO
2551 :
2552 82 : CALL auxbas_pw_pool%give_back_pw(aux_r)
2553 82 : CALL auxbas_pw_pool%give_back_pw(aux_g)
2554 : END IF
2555 :
2556 : ! Write cube files from the local energy
2557 11299 : CALL qs_scf_post_local_energy(input, logger, qs_env)
2558 :
2559 : ! Write cube files from the local stress tensor
2560 11299 : CALL qs_scf_post_local_stress(input, logger, qs_env)
2561 :
2562 : ! Write cube files from the implicit Poisson solver
2563 11299 : CALL qs_scf_post_ps_implicit(input, logger, qs_env)
2564 :
2565 : ! post SCF Transport
2566 11299 : CALL qs_scf_post_transport(qs_env)
2567 :
2568 11299 : CALL section_vals_val_get(input, "DFT%PRINT%AO_MATRICES%OMIT_HEADERS", l_val=omit_headers)
2569 : ! Write the density matrices
2570 11299 : IF (BTEST(cp_print_key_should_output(logger%iter_info, input, &
2571 : "DFT%PRINT%AO_MATRICES/DENSITY"), cp_p_file)) THEN
2572 : iw = cp_print_key_unit_nr(logger, input, "DFT%PRINT%AO_MATRICES/DENSITY", &
2573 4 : extension=".Log")
2574 4 : CALL section_vals_val_get(input, "DFT%PRINT%AO_MATRICES%NDIGITS", i_val=after)
2575 4 : CALL qs_rho_get(rho, rho_ao_kp=rho_ao)
2576 4 : after = MIN(MAX(after, 1), 16)
2577 8 : DO ispin = 1, dft_control%nspins
2578 12 : DO img = 1, dft_control%nimages
2579 : CALL cp_dbcsr_write_sparse_matrix(rho_ao(ispin, img)%matrix, 4, after, qs_env, &
2580 8 : para_env, output_unit=iw, omit_headers=omit_headers)
2581 : END DO
2582 : END DO
2583 : CALL cp_print_key_finished_output(iw, logger, input, &
2584 4 : "DFT%PRINT%AO_MATRICES/DENSITY")
2585 : END IF
2586 :
2587 : ! Write the Kohn-Sham matrices
2588 : write_ks = BTEST(cp_print_key_should_output(logger%iter_info, input, &
2589 11299 : "DFT%PRINT%AO_MATRICES/KOHN_SHAM_MATRIX"), cp_p_file)
2590 : write_xc = BTEST(cp_print_key_should_output(logger%iter_info, input, &
2591 11299 : "DFT%PRINT%AO_MATRICES/MATRIX_VXC"), cp_p_file)
2592 : ! we need to update stuff before writing, potentially computing the matrix_vxc
2593 11299 : IF (write_ks .OR. write_xc) THEN
2594 4 : IF (write_xc) qs_env%requires_matrix_vxc = .TRUE.
2595 4 : CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.)
2596 : CALL qs_ks_update_qs_env(qs_env, calculate_forces=.FALSE., &
2597 4 : just_energy=.FALSE.)
2598 4 : IF (write_xc) qs_env%requires_matrix_vxc = .FALSE.
2599 : END IF
2600 :
2601 : ! Write the Kohn-Sham matrices
2602 11299 : IF (write_ks) THEN
2603 : iw = cp_print_key_unit_nr(logger, input, "DFT%PRINT%AO_MATRICES/KOHN_SHAM_MATRIX", &
2604 4 : extension=".Log")
2605 4 : CALL get_qs_env(qs_env=qs_env, matrix_ks_kp=ks_rmpv)
2606 4 : CALL section_vals_val_get(input, "DFT%PRINT%AO_MATRICES%NDIGITS", i_val=after)
2607 4 : after = MIN(MAX(after, 1), 16)
2608 8 : DO ispin = 1, dft_control%nspins
2609 12 : DO img = 1, dft_control%nimages
2610 : CALL cp_dbcsr_write_sparse_matrix(ks_rmpv(ispin, img)%matrix, 4, after, qs_env, &
2611 8 : para_env, output_unit=iw, omit_headers=omit_headers)
2612 : END DO
2613 : END DO
2614 : CALL cp_print_key_finished_output(iw, logger, input, &
2615 4 : "DFT%PRINT%AO_MATRICES/KOHN_SHAM_MATRIX")
2616 : END IF
2617 :
2618 : ! write csr matrices
2619 : ! matrices in terms of the PAO basis will be taken care of in pao_post_scf.
2620 11299 : IF (.NOT. dft_control%qs_control%pao) THEN
2621 10787 : CALL write_ks_matrix_csr(qs_env, input)
2622 10787 : CALL write_s_matrix_csr(qs_env, input)
2623 10787 : CALL write_hcore_matrix_csr(qs_env, input)
2624 10787 : CALL write_p_matrix_csr(qs_env, input)
2625 : END IF
2626 :
2627 : ! write adjacency matrix
2628 11299 : CALL write_adjacency_matrix(qs_env, input)
2629 :
2630 : ! Write the xc matrix
2631 11299 : IF (write_xc) THEN
2632 0 : CALL get_qs_env(qs_env=qs_env, matrix_vxc_kp=matrix_vxc)
2633 0 : CPASSERT(ASSOCIATED(matrix_vxc))
2634 : iw = cp_print_key_unit_nr(logger, input, "DFT%PRINT%AO_MATRICES/MATRIX_VXC", &
2635 0 : extension=".Log")
2636 0 : CALL section_vals_val_get(input, "DFT%PRINT%AO_MATRICES%NDIGITS", i_val=after)
2637 0 : after = MIN(MAX(after, 1), 16)
2638 0 : DO ispin = 1, dft_control%nspins
2639 0 : DO img = 1, dft_control%nimages
2640 : CALL cp_dbcsr_write_sparse_matrix(matrix_vxc(ispin, img)%matrix, 4, after, qs_env, &
2641 0 : para_env, output_unit=iw, omit_headers=omit_headers)
2642 : END DO
2643 : END DO
2644 : CALL cp_print_key_finished_output(iw, logger, input, &
2645 0 : "DFT%PRINT%AO_MATRICES/MATRIX_VXC")
2646 : END IF
2647 :
2648 : ! Write the [H,r] commutator matrices
2649 11299 : IF (BTEST(cp_print_key_should_output(logger%iter_info, input, &
2650 : "DFT%PRINT%AO_MATRICES/COMMUTATOR_HR"), cp_p_file)) THEN
2651 : iw = cp_print_key_unit_nr(logger, input, "DFT%PRINT%AO_MATRICES/COMMUTATOR_HR", &
2652 0 : extension=".Log")
2653 0 : CALL section_vals_val_get(input, "DFT%PRINT%AO_MATRICES%NDIGITS", i_val=after)
2654 0 : NULLIFY (matrix_hr)
2655 0 : CALL build_com_hr_matrix(qs_env, matrix_hr)
2656 0 : after = MIN(MAX(after, 1), 16)
2657 0 : DO img = 1, 3
2658 : CALL cp_dbcsr_write_sparse_matrix(matrix_hr(img)%matrix, 4, after, qs_env, &
2659 0 : para_env, output_unit=iw, omit_headers=omit_headers)
2660 : END DO
2661 0 : CALL dbcsr_deallocate_matrix_set(matrix_hr)
2662 : CALL cp_print_key_finished_output(iw, logger, input, &
2663 0 : "DFT%PRINT%AO_MATRICES/COMMUTATOR_HR")
2664 : END IF
2665 :
2666 : ! Compute the Mulliken charges
2667 11299 : print_key => section_vals_get_subs_vals(input, "DFT%PRINT%MULLIKEN")
2668 11299 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
2669 4792 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%MULLIKEN", extension=".mulliken", log_filename=.FALSE.)
2670 4792 : print_level = 1
2671 4792 : CALL section_vals_val_get(print_key, "PRINT_GOP", l_val=print_it)
2672 4792 : IF (print_it) print_level = 2
2673 4792 : CALL section_vals_val_get(print_key, "PRINT_ALL", l_val=print_it)
2674 4792 : IF (print_it) print_level = 3
2675 4792 : CALL mulliken_population_analysis(qs_env, unit_nr, print_level)
2676 4792 : CALL cp_print_key_finished_output(unit_nr, logger, input, "DFT%PRINT%MULLIKEN")
2677 : END IF
2678 :
2679 : ! Compute the Hirshfeld charges
2680 11299 : print_key => section_vals_get_subs_vals(input, "DFT%PRINT%HIRSHFELD")
2681 11299 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
2682 : ! we check if real space density is available
2683 4864 : NULLIFY (rho)
2684 4864 : CALL get_qs_env(qs_env=qs_env, rho=rho)
2685 4864 : CALL qs_rho_get(rho, rho_r_valid=rho_r_valid)
2686 4864 : IF (rho_r_valid) THEN
2687 4790 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%HIRSHFELD", extension=".hirshfeld", log_filename=.FALSE.)
2688 4790 : CALL hirshfeld_charges(qs_env, print_key, unit_nr)
2689 4790 : CALL cp_print_key_finished_output(unit_nr, logger, input, "DFT%PRINT%HIRSHFELD")
2690 : END IF
2691 : END IF
2692 :
2693 : ! Compute EEQ charges
2694 11299 : print_key => section_vals_get_subs_vals(input, "DFT%PRINT%EEQ_CHARGES")
2695 11299 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
2696 30 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%EEQ_CHARGES", extension=".eeq", log_filename=.FALSE.)
2697 30 : print_level = 1
2698 30 : CALL eeq_print(qs_env, unit_nr, print_level, ext=.FALSE.)
2699 30 : CALL cp_print_key_finished_output(unit_nr, logger, input, "DFT%PRINT%MULLIKEN")
2700 : END IF
2701 :
2702 : ! Do a Voronoi Integration or write a compressed BQB File
2703 11299 : print_key_voro => section_vals_get_subs_vals(input, "DFT%PRINT%VORONOI")
2704 11299 : print_key_bqb => section_vals_get_subs_vals(input, "DFT%PRINT%E_DENSITY_BQB")
2705 11299 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key_voro), cp_p_file)) THEN
2706 24 : should_print_voro = 1
2707 : ELSE
2708 11275 : should_print_voro = 0
2709 : END IF
2710 11299 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key_bqb), cp_p_file)) THEN
2711 2 : should_print_bqb = 1
2712 : ELSE
2713 11297 : should_print_bqb = 0
2714 : END IF
2715 11299 : IF ((should_print_voro /= 0) .OR. (should_print_bqb /= 0)) THEN
2716 :
2717 : ! we check if real space density is available
2718 26 : NULLIFY (rho)
2719 26 : CALL get_qs_env(qs_env=qs_env, rho=rho)
2720 26 : CALL qs_rho_get(rho, rho_r_valid=rho_r_valid)
2721 26 : IF (rho_r_valid) THEN
2722 :
2723 26 : IF (dft_control%nspins > 1) THEN
2724 : CALL get_qs_env(qs_env=qs_env, &
2725 0 : pw_env=pw_env)
2726 : CALL pw_env_get(pw_env=pw_env, &
2727 : auxbas_pw_pool=auxbas_pw_pool, &
2728 0 : pw_pools=pw_pools)
2729 0 : NULLIFY (mb_rho)
2730 0 : ALLOCATE (mb_rho)
2731 0 : CALL auxbas_pw_pool%create_pw(pw=mb_rho)
2732 0 : CALL pw_copy(rho_r(1), mb_rho)
2733 0 : CALL pw_axpy(rho_r(2), mb_rho)
2734 : !CALL voronoi_analysis(qs_env, rho_elec_rspace, print_key, unit_nr)
2735 : ELSE
2736 26 : mb_rho => rho_r(1)
2737 : !CALL voronoi_analysis( qs_env, rho_r(1), print_key, unit_nr )
2738 : END IF ! nspins
2739 :
2740 26 : IF (should_print_voro /= 0) THEN
2741 24 : CALL section_vals_val_get(print_key_voro, "OUTPUT_TEXT", l_val=voro_print_txt)
2742 24 : IF (voro_print_txt) THEN
2743 24 : append_voro = section_get_lval(input, "DFT%PRINT%VORONOI%APPEND")
2744 24 : my_pos_voro = "REWIND"
2745 24 : IF (append_voro) THEN
2746 0 : my_pos_voro = "APPEND"
2747 : END IF
2748 : unit_nr_voro = cp_print_key_unit_nr(logger, input, "DFT%PRINT%VORONOI", extension=".voronoi", &
2749 24 : file_position=my_pos_voro, log_filename=.FALSE.)
2750 : ELSE
2751 0 : unit_nr_voro = 0
2752 : END IF
2753 : ELSE
2754 2 : unit_nr_voro = 0
2755 : END IF
2756 :
2757 : CALL entry_voronoi_or_bqb(should_print_voro, should_print_bqb, print_key_voro, print_key_bqb, &
2758 26 : unit_nr_voro, qs_env, mb_rho)
2759 :
2760 26 : IF (dft_control%nspins > 1) THEN
2761 0 : CALL auxbas_pw_pool%give_back_pw(mb_rho)
2762 0 : DEALLOCATE (mb_rho)
2763 : END IF
2764 :
2765 26 : IF (unit_nr_voro > 0) THEN
2766 12 : CALL cp_print_key_finished_output(unit_nr_voro, logger, input, "DFT%PRINT%VORONOI")
2767 : END IF
2768 :
2769 : END IF
2770 : END IF
2771 :
2772 : ! MAO analysis
2773 11299 : print_key => section_vals_get_subs_vals(input, "DFT%PRINT%MAO_ANALYSIS")
2774 11299 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
2775 38 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%MAO_ANALYSIS", extension=".mao", log_filename=.FALSE.)
2776 38 : CALL mao_analysis(qs_env, print_key, unit_nr)
2777 38 : CALL cp_print_key_finished_output(unit_nr, logger, input, "DFT%PRINT%MAO_ANALYSIS")
2778 : END IF
2779 :
2780 : ! MINBAS analysis
2781 11299 : print_key => section_vals_get_subs_vals(input, "DFT%PRINT%MINBAS_ANALYSIS")
2782 11299 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
2783 28 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%MINBAS_ANALYSIS", extension=".mao", log_filename=.FALSE.)
2784 28 : CALL minbas_analysis(qs_env, print_key, unit_nr)
2785 28 : CALL cp_print_key_finished_output(unit_nr, logger, input, "DFT%PRINT%MINBAS_ANALYSIS")
2786 : END IF
2787 :
2788 : ! IAO analysis
2789 11299 : print_key => section_vals_get_subs_vals(input, "DFT%PRINT%IAO_ANALYSIS")
2790 11299 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
2791 32 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%IAO_ANALYSIS", extension=".iao", log_filename=.FALSE.)
2792 32 : CALL iao_read_input(iao_env, print_key, cell)
2793 32 : IF (iao_env%do_iao) THEN
2794 4 : CALL iao_wfn_analysis(qs_env, iao_env, unit_nr)
2795 : END IF
2796 32 : CALL cp_print_key_finished_output(unit_nr, logger, input, "DFT%PRINT%IAO_ANALYSIS")
2797 : END IF
2798 :
2799 : ! Energy Decomposition Analysis
2800 11299 : print_key => section_vals_get_subs_vals(input, "DFT%PRINT%ENERGY_DECOMPOSITION_ANALYSIS")
2801 11299 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
2802 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%ENERGY_DECOMPOSITION_ANALYSIS", &
2803 58 : extension=".mao", log_filename=.FALSE.)
2804 58 : CALL edmf_analysis(qs_env, print_key, unit_nr)
2805 58 : CALL cp_print_key_finished_output(unit_nr, logger, input, "DFT%PRINT%ENERGY_DECOMPOSITION_ANALYSIS")
2806 : END IF
2807 :
2808 : ! Print the density in the RI-HFX basis
2809 11299 : hfx_section => section_vals_get_subs_vals(input, "DFT%XC%HF")
2810 11299 : CALL section_vals_get(hfx_section, explicit=do_hfx)
2811 11299 : CALL section_vals_get(hfx_section, n_repetition=n_rep_hf)
2812 11299 : IF (do_hfx) THEN
2813 4526 : DO i = 1, n_rep_hf
2814 4526 : IF (qs_env%x_data(i, 1)%do_hfx_ri) CALL print_ri_hfx(qs_env%x_data(i, 1)%ri_data, qs_env)
2815 : END DO
2816 : END IF
2817 :
2818 11299 : DEALLOCATE (zcharge)
2819 :
2820 11299 : CALL timestop(handle)
2821 :
2822 45196 : END SUBROUTINE write_mo_free_results
2823 :
2824 : ! **************************************************************************************************
2825 : !> \brief Calculates Hirshfeld charges
2826 : !> \param qs_env the qs_env where to calculate the charges
2827 : !> \param input_section the input section for Hirshfeld charges
2828 : !> \param unit_nr the output unit number
2829 : ! **************************************************************************************************
2830 4790 : SUBROUTINE hirshfeld_charges(qs_env, input_section, unit_nr)
2831 : TYPE(qs_environment_type), POINTER :: qs_env
2832 : TYPE(section_vals_type), POINTER :: input_section
2833 : INTEGER, INTENT(IN) :: unit_nr
2834 :
2835 : INTEGER :: i, iat, ikind, natom, nkind, nspin, &
2836 : radius_type, refc, shapef
2837 4790 : INTEGER, DIMENSION(:), POINTER :: atom_list
2838 : LOGICAL :: do_radius, do_sc, paw_atom
2839 : REAL(KIND=dp) :: zeff
2840 4790 : REAL(KIND=dp), DIMENSION(:), POINTER :: radii
2841 4790 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: charges
2842 4790 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
2843 : TYPE(atomic_kind_type), POINTER :: atomic_kind
2844 4790 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_p, matrix_s
2845 : TYPE(dft_control_type), POINTER :: dft_control
2846 : TYPE(hirshfeld_type), POINTER :: hirshfeld_env
2847 : TYPE(mp_para_env_type), POINTER :: para_env
2848 4790 : TYPE(mpole_rho_atom), DIMENSION(:), POINTER :: mp_rho
2849 4790 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
2850 4790 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
2851 : TYPE(qs_rho_type), POINTER :: rho
2852 : TYPE(rho0_mpole_type), POINTER :: rho0_mpole
2853 :
2854 4790 : NULLIFY (hirshfeld_env)
2855 4790 : NULLIFY (radii)
2856 4790 : CALL create_hirshfeld_type(hirshfeld_env)
2857 : !
2858 4790 : CALL get_qs_env(qs_env, nkind=nkind, natom=natom)
2859 14370 : ALLOCATE (hirshfeld_env%charges(natom))
2860 : ! input options
2861 4790 : CALL section_vals_val_get(input_section, "SELF_CONSISTENT", l_val=do_sc)
2862 4790 : CALL section_vals_val_get(input_section, "USER_RADIUS", l_val=do_radius)
2863 4790 : CALL section_vals_val_get(input_section, "SHAPE_FUNCTION", i_val=shapef)
2864 4790 : CALL section_vals_val_get(input_section, "REFERENCE_CHARGE", i_val=refc)
2865 4790 : IF (do_radius) THEN
2866 0 : radius_type = radius_user
2867 0 : CALL section_vals_val_get(input_section, "ATOMIC_RADII", r_vals=radii)
2868 0 : IF (.NOT. SIZE(radii) == nkind) &
2869 : CALL cp_abort(__LOCATION__, &
2870 : "Length of keyword HIRSHFELD\ATOMIC_RADII does not "// &
2871 0 : "match number of atomic kinds in the input coordinate file.")
2872 : ELSE
2873 4790 : radius_type = radius_covalent
2874 : END IF
2875 : CALL set_hirshfeld_info(hirshfeld_env, shape_function_type=shapef, &
2876 : iterative=do_sc, ref_charge=refc, &
2877 4790 : radius_type=radius_type)
2878 : ! shape function
2879 4790 : CALL get_qs_env(qs_env, qs_kind_set=qs_kind_set, atomic_kind_set=atomic_kind_set)
2880 : CALL create_shape_function(hirshfeld_env, qs_kind_set, atomic_kind_set, &
2881 4790 : radii_list=radii)
2882 : ! reference charges
2883 4790 : CALL get_qs_env(qs_env, rho=rho)
2884 4790 : CALL qs_rho_get(rho, rho_ao_kp=matrix_p)
2885 4790 : nspin = SIZE(matrix_p, 1)
2886 19160 : ALLOCATE (charges(natom, nspin))
2887 4778 : SELECT CASE (refc)
2888 : CASE (ref_charge_atomic)
2889 13086 : DO ikind = 1, nkind
2890 8308 : CALL get_qs_kind(qs_kind_set(ikind), zeff=zeff)
2891 8308 : atomic_kind => atomic_kind_set(ikind)
2892 8308 : CALL get_atomic_kind(atomic_kind, atom_list=atom_list)
2893 41380 : DO iat = 1, SIZE(atom_list)
2894 19986 : i = atom_list(iat)
2895 28294 : hirshfeld_env%charges(i) = zeff
2896 : END DO
2897 : END DO
2898 : CASE (ref_charge_mulliken)
2899 12 : CALL get_qs_env(qs_env, matrix_s_kp=matrix_s, para_env=para_env)
2900 12 : CALL mulliken_charges(matrix_p, matrix_s, para_env, charges)
2901 48 : DO iat = 1, natom
2902 108 : hirshfeld_env%charges(iat) = SUM(charges(iat, :))
2903 : END DO
2904 : CASE DEFAULT
2905 4790 : CPABORT("Unknown type of reference charge for Hirshfeld partitioning.")
2906 : END SELECT
2907 : !
2908 33314 : charges = 0.0_dp
2909 4790 : IF (hirshfeld_env%iterative) THEN
2910 : ! Hirshfeld-I charges
2911 22 : CALL comp_hirshfeld_i_charges(qs_env, hirshfeld_env, charges, unit_nr)
2912 : ELSE
2913 : ! Hirshfeld charges
2914 4768 : CALL comp_hirshfeld_charges(qs_env, hirshfeld_env, charges)
2915 : END IF
2916 4790 : CALL get_qs_env(qs_env, particle_set=particle_set, dft_control=dft_control)
2917 4790 : IF (dft_control%qs_control%gapw) THEN
2918 : ! GAPW: add core charges (rho_hard - rho_soft)
2919 698 : CALL get_qs_env(qs_env, rho0_mpole=rho0_mpole)
2920 698 : CALL get_rho0_mpole(rho0_mpole, mp_rho=mp_rho)
2921 3088 : DO iat = 1, natom
2922 2390 : atomic_kind => particle_set(iat)%atomic_kind
2923 2390 : CALL get_atomic_kind(atomic_kind, kind_number=ikind)
2924 2390 : CALL get_qs_kind(qs_kind_set(ikind), paw_atom=paw_atom)
2925 3088 : IF (paw_atom) THEN
2926 4574 : charges(iat, 1:nspin) = charges(iat, 1:nspin) + mp_rho(iat)%q0(1:nspin)
2927 : END IF
2928 : END DO
2929 : END IF
2930 : !
2931 4790 : IF (unit_nr > 0) THEN
2932 : CALL write_hirshfeld_charges(charges, hirshfeld_env, particle_set, &
2933 2409 : qs_kind_set, unit_nr)
2934 : END IF
2935 : ! Save the charges to the results under the tag [HIRSHFELD-CHARGES]
2936 4790 : CALL save_hirshfeld_charges(charges, particle_set, qs_kind_set, qs_env)
2937 : !
2938 4790 : CALL release_hirshfeld_type(hirshfeld_env)
2939 4790 : DEALLOCATE (charges)
2940 :
2941 9580 : END SUBROUTINE hirshfeld_charges
2942 :
2943 : ! **************************************************************************************************
2944 : !> \brief ...
2945 : !> \param ca ...
2946 : !> \param a ...
2947 : !> \param cb ...
2948 : !> \param b ...
2949 : !> \param l ...
2950 : ! **************************************************************************************************
2951 4 : SUBROUTINE project_function_a(ca, a, cb, b, l)
2952 : ! project function cb on ca
2953 : REAL(KIND=dp), DIMENSION(:), INTENT(OUT) :: ca
2954 : REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: a, cb, b
2955 : INTEGER, INTENT(IN) :: l
2956 :
2957 : INTEGER :: info, n
2958 4 : INTEGER, ALLOCATABLE, DIMENSION(:) :: ipiv
2959 4 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: smat, tmat, v
2960 :
2961 4 : n = SIZE(ca)
2962 40 : ALLOCATE (smat(n, n), tmat(n, n), v(n, 1), ipiv(n))
2963 :
2964 4 : CALL sg_overlap(smat, l, a, a)
2965 4 : CALL sg_overlap(tmat, l, a, b)
2966 1252 : v(:, 1) = MATMUL(tmat, cb)
2967 4 : CALL dgesv(n, 1, smat, n, ipiv, v, n, info)
2968 4 : CPASSERT(info == 0)
2969 52 : ca(:) = v(:, 1)
2970 :
2971 4 : DEALLOCATE (smat, tmat, v, ipiv)
2972 :
2973 4 : END SUBROUTINE project_function_a
2974 :
2975 : ! **************************************************************************************************
2976 : !> \brief ...
2977 : !> \param ca ...
2978 : !> \param a ...
2979 : !> \param bfun ...
2980 : !> \param grid_atom ...
2981 : !> \param l ...
2982 : ! **************************************************************************************************
2983 36 : SUBROUTINE project_function_b(ca, a, bfun, grid_atom, l)
2984 : ! project function f on ca
2985 : REAL(KIND=dp), DIMENSION(:), INTENT(OUT) :: ca
2986 : REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: a, bfun
2987 : TYPE(grid_atom_type), POINTER :: grid_atom
2988 : INTEGER, INTENT(IN) :: l
2989 :
2990 : INTEGER :: i, info, n, nr
2991 36 : INTEGER, ALLOCATABLE, DIMENSION(:) :: ipiv
2992 36 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: afun
2993 36 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: smat, v
2994 :
2995 36 : n = SIZE(ca)
2996 36 : nr = grid_atom%nr
2997 360 : ALLOCATE (smat(n, n), v(n, 1), ipiv(n), afun(nr))
2998 :
2999 36 : CALL sg_overlap(smat, l, a, a)
3000 468 : DO i = 1, n
3001 22032 : afun(:) = grid_atom%rad(:)**l*EXP(-a(i)*grid_atom%rad2(:))
3002 22068 : v(i, 1) = SUM(afun(:)*bfun(:)*grid_atom%wr(:))
3003 : END DO
3004 36 : CALL dgesv(n, 1, smat, n, ipiv, v, n, info)
3005 36 : CPASSERT(info == 0)
3006 468 : ca(:) = v(:, 1)
3007 :
3008 36 : DEALLOCATE (smat, v, ipiv, afun)
3009 :
3010 36 : END SUBROUTINE project_function_b
3011 :
3012 : ! **************************************************************************************************
3013 : !> \brief Performs printing of cube files from local energy
3014 : !> \param input input
3015 : !> \param logger the logger
3016 : !> \param qs_env the qs_env in which the qs_env lives
3017 : !> \par History
3018 : !> 07.2019 created
3019 : !> \author JGH
3020 : ! **************************************************************************************************
3021 11299 : SUBROUTINE qs_scf_post_local_energy(input, logger, qs_env)
3022 : TYPE(section_vals_type), POINTER :: input
3023 : TYPE(cp_logger_type), POINTER :: logger
3024 : TYPE(qs_environment_type), POINTER :: qs_env
3025 :
3026 : CHARACTER(len=*), PARAMETER :: routineN = 'qs_scf_post_local_energy'
3027 :
3028 : CHARACTER(LEN=default_path_length) :: filename, my_pos_cube
3029 : INTEGER :: handle, io_unit, natom, unit_nr
3030 : LOGICAL :: append_cube, gapw, gapw_xc, mpi_io
3031 : TYPE(dft_control_type), POINTER :: dft_control
3032 : TYPE(particle_list_type), POINTER :: particles
3033 : TYPE(pw_env_type), POINTER :: pw_env
3034 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
3035 : TYPE(pw_r3d_rs_type) :: eden
3036 : TYPE(qs_subsys_type), POINTER :: subsys
3037 : TYPE(section_vals_type), POINTER :: dft_section
3038 :
3039 11299 : CALL timeset(routineN, handle)
3040 11299 : io_unit = cp_logger_get_default_io_unit(logger)
3041 11299 : IF (BTEST(cp_print_key_should_output(logger%iter_info, input, &
3042 : "DFT%PRINT%LOCAL_ENERGY_CUBE"), cp_p_file)) THEN
3043 32 : dft_section => section_vals_get_subs_vals(input, "DFT")
3044 32 : CALL get_qs_env(qs_env=qs_env, dft_control=dft_control, natom=natom)
3045 32 : gapw = dft_control%qs_control%gapw
3046 32 : gapw_xc = dft_control%qs_control%gapw_xc
3047 32 : CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, subsys=subsys)
3048 32 : CALL qs_subsys_get(subsys, particles=particles)
3049 32 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
3050 32 : CALL auxbas_pw_pool%create_pw(eden)
3051 : !
3052 32 : CALL qs_local_energy(qs_env, eden)
3053 : !
3054 32 : append_cube = section_get_lval(input, "DFT%PRINT%LOCAL_ENERGY_CUBE%APPEND")
3055 32 : IF (append_cube) THEN
3056 0 : my_pos_cube = "APPEND"
3057 : ELSE
3058 32 : my_pos_cube = "REWIND"
3059 : END IF
3060 32 : mpi_io = .TRUE.
3061 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%LOCAL_ENERGY_CUBE", &
3062 : extension=".cube", middle_name="local_energy", &
3063 32 : file_position=my_pos_cube, mpi_io=mpi_io)
3064 : CALL cp_pw_to_cube(eden, &
3065 : unit_nr, "LOCAL ENERGY", particles=particles, &
3066 : stride=section_get_ivals(dft_section, &
3067 32 : "PRINT%LOCAL_ENERGY_CUBE%STRIDE"), mpi_io=mpi_io)
3068 32 : IF (io_unit > 0) THEN
3069 16 : INQUIRE (UNIT=unit_nr, NAME=filename)
3070 16 : IF (gapw .OR. gapw_xc) THEN
3071 : WRITE (UNIT=io_unit, FMT="(/,T3,A,A)") &
3072 0 : "The soft part of the local energy is written to the file: ", TRIM(ADJUSTL(filename))
3073 : ELSE
3074 : WRITE (UNIT=io_unit, FMT="(/,T3,A,A)") &
3075 16 : "The local energy is written to the file: ", TRIM(ADJUSTL(filename))
3076 : END IF
3077 : END IF
3078 : CALL cp_print_key_finished_output(unit_nr, logger, input, &
3079 32 : "DFT%PRINT%LOCAL_ENERGY_CUBE", mpi_io=mpi_io)
3080 : !
3081 32 : CALL auxbas_pw_pool%give_back_pw(eden)
3082 : END IF
3083 11299 : CALL timestop(handle)
3084 :
3085 11299 : END SUBROUTINE qs_scf_post_local_energy
3086 :
3087 : ! **************************************************************************************************
3088 : !> \brief Performs printing of cube files from local energy
3089 : !> \param input input
3090 : !> \param logger the logger
3091 : !> \param qs_env the qs_env in which the qs_env lives
3092 : !> \par History
3093 : !> 07.2019 created
3094 : !> \author JGH
3095 : ! **************************************************************************************************
3096 11299 : SUBROUTINE qs_scf_post_local_stress(input, logger, qs_env)
3097 : TYPE(section_vals_type), POINTER :: input
3098 : TYPE(cp_logger_type), POINTER :: logger
3099 : TYPE(qs_environment_type), POINTER :: qs_env
3100 :
3101 : CHARACTER(len=*), PARAMETER :: routineN = 'qs_scf_post_local_stress'
3102 :
3103 : CHARACTER(LEN=default_path_length) :: filename, my_pos_cube
3104 : INTEGER :: handle, io_unit, natom, unit_nr
3105 : LOGICAL :: append_cube, gapw, gapw_xc, mpi_io
3106 : REAL(KIND=dp) :: beta
3107 : TYPE(dft_control_type), POINTER :: dft_control
3108 : TYPE(particle_list_type), POINTER :: particles
3109 : TYPE(pw_env_type), POINTER :: pw_env
3110 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
3111 : TYPE(pw_r3d_rs_type) :: stress
3112 : TYPE(qs_subsys_type), POINTER :: subsys
3113 : TYPE(section_vals_type), POINTER :: dft_section
3114 :
3115 11299 : CALL timeset(routineN, handle)
3116 11299 : io_unit = cp_logger_get_default_io_unit(logger)
3117 11299 : IF (BTEST(cp_print_key_should_output(logger%iter_info, input, &
3118 : "DFT%PRINT%LOCAL_STRESS_CUBE"), cp_p_file)) THEN
3119 30 : dft_section => section_vals_get_subs_vals(input, "DFT")
3120 30 : CALL get_qs_env(qs_env=qs_env, dft_control=dft_control, natom=natom)
3121 30 : gapw = dft_control%qs_control%gapw
3122 30 : gapw_xc = dft_control%qs_control%gapw_xc
3123 30 : CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, subsys=subsys)
3124 30 : CALL qs_subsys_get(subsys, particles=particles)
3125 30 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
3126 30 : CALL auxbas_pw_pool%create_pw(stress)
3127 : !
3128 : ! use beta=0: kinetic energy density in symmetric form
3129 30 : beta = 0.0_dp
3130 30 : CALL qs_local_stress(qs_env, beta=beta)
3131 : !
3132 30 : append_cube = section_get_lval(input, "DFT%PRINT%LOCAL_STRESS_CUBE%APPEND")
3133 30 : IF (append_cube) THEN
3134 0 : my_pos_cube = "APPEND"
3135 : ELSE
3136 30 : my_pos_cube = "REWIND"
3137 : END IF
3138 30 : mpi_io = .TRUE.
3139 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%LOCAL_STRESS_CUBE", &
3140 : extension=".cube", middle_name="local_stress", &
3141 30 : file_position=my_pos_cube, mpi_io=mpi_io)
3142 : CALL cp_pw_to_cube(stress, &
3143 : unit_nr, "LOCAL STRESS", particles=particles, &
3144 : stride=section_get_ivals(dft_section, &
3145 30 : "PRINT%LOCAL_STRESS_CUBE%STRIDE"), mpi_io=mpi_io)
3146 30 : IF (io_unit > 0) THEN
3147 15 : INQUIRE (UNIT=unit_nr, NAME=filename)
3148 15 : WRITE (UNIT=io_unit, FMT="(/,T3,A)") "Write 1/3*Tr(sigma) to cube file"
3149 15 : IF (gapw .OR. gapw_xc) THEN
3150 : WRITE (UNIT=io_unit, FMT="(T3,A,A)") &
3151 0 : "The soft part of the local stress is written to the file: ", TRIM(ADJUSTL(filename))
3152 : ELSE
3153 : WRITE (UNIT=io_unit, FMT="(T3,A,A)") &
3154 15 : "The local stress is written to the file: ", TRIM(ADJUSTL(filename))
3155 : END IF
3156 : END IF
3157 : CALL cp_print_key_finished_output(unit_nr, logger, input, &
3158 30 : "DFT%PRINT%LOCAL_STRESS_CUBE", mpi_io=mpi_io)
3159 : !
3160 30 : CALL auxbas_pw_pool%give_back_pw(stress)
3161 : END IF
3162 :
3163 11299 : CALL timestop(handle)
3164 :
3165 11299 : END SUBROUTINE qs_scf_post_local_stress
3166 :
3167 : ! **************************************************************************************************
3168 : !> \brief Performs printing of cube files related to the implicit Poisson solver
3169 : !> \param input input
3170 : !> \param logger the logger
3171 : !> \param qs_env the qs_env in which the qs_env lives
3172 : !> \par History
3173 : !> 03.2016 refactored from write_mo_free_results [Hossein Bani-Hashemian]
3174 : !> \author Mohammad Hossein Bani-Hashemian
3175 : ! **************************************************************************************************
3176 11299 : SUBROUTINE qs_scf_post_ps_implicit(input, logger, qs_env)
3177 : TYPE(section_vals_type), POINTER :: input
3178 : TYPE(cp_logger_type), POINTER :: logger
3179 : TYPE(qs_environment_type), POINTER :: qs_env
3180 :
3181 : CHARACTER(len=*), PARAMETER :: routineN = 'qs_scf_post_ps_implicit'
3182 :
3183 : CHARACTER(LEN=default_path_length) :: filename, my_pos_cube
3184 : INTEGER :: boundary_condition, handle, i, j, &
3185 : n_cstr, n_tiles, unit_nr
3186 : LOGICAL :: append_cube, do_cstr_charge_cube, do_dielectric_cube, do_dirichlet_bc_cube, &
3187 : has_dirichlet_bc, has_implicit_ps, mpi_io, tile_cubes
3188 : TYPE(particle_list_type), POINTER :: particles
3189 : TYPE(pw_env_type), POINTER :: pw_env
3190 : TYPE(pw_poisson_type), POINTER :: poisson_env
3191 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
3192 : TYPE(pw_r3d_rs_type) :: aux_r
3193 : TYPE(pw_r3d_rs_type), POINTER :: dirichlet_tile
3194 : TYPE(qs_subsys_type), POINTER :: subsys
3195 : TYPE(section_vals_type), POINTER :: dft_section
3196 :
3197 11299 : CALL timeset(routineN, handle)
3198 :
3199 11299 : NULLIFY (pw_env, auxbas_pw_pool, dft_section, particles)
3200 :
3201 11299 : dft_section => section_vals_get_subs_vals(input, "DFT")
3202 11299 : CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, subsys=subsys)
3203 11299 : CALL qs_subsys_get(subsys, particles=particles)
3204 11299 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
3205 :
3206 11299 : has_implicit_ps = .FALSE.
3207 11299 : CALL get_qs_env(qs_env=qs_env, pw_env=pw_env)
3208 11299 : IF (pw_env%poisson_env%parameters%solver == pw_poisson_implicit) has_implicit_ps = .TRUE.
3209 :
3210 : ! Write the dielectric constant into a cube file
3211 : do_dielectric_cube = BTEST(cp_print_key_should_output(logger%iter_info, input, &
3212 11299 : "DFT%PRINT%IMPLICIT_PSOLVER%DIELECTRIC_CUBE"), cp_p_file)
3213 11299 : IF (has_implicit_ps .AND. do_dielectric_cube) THEN
3214 0 : append_cube = section_get_lval(input, "DFT%PRINT%IMPLICIT_PSOLVER%DIELECTRIC_CUBE%APPEND")
3215 0 : my_pos_cube = "REWIND"
3216 0 : IF (append_cube) THEN
3217 0 : my_pos_cube = "APPEND"
3218 : END IF
3219 0 : mpi_io = .TRUE.
3220 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%IMPLICIT_PSOLVER%DIELECTRIC_CUBE", &
3221 : extension=".cube", middle_name="DIELECTRIC_CONSTANT", file_position=my_pos_cube, &
3222 0 : mpi_io=mpi_io)
3223 0 : CALL pw_env_get(pw_env, poisson_env=poisson_env, auxbas_pw_pool=auxbas_pw_pool)
3224 0 : CALL auxbas_pw_pool%create_pw(aux_r)
3225 :
3226 0 : boundary_condition = pw_env%poisson_env%parameters%ps_implicit_params%boundary_condition
3227 0 : SELECT CASE (boundary_condition)
3228 : CASE (PERIODIC_BC, MIXED_PERIODIC_BC)
3229 0 : CALL pw_copy(poisson_env%implicit_env%dielectric%eps, aux_r)
3230 : CASE (MIXED_BC, NEUMANN_BC)
3231 : CALL pw_shrink(pw_env%poisson_env%parameters%ps_implicit_params%neumann_directions, &
3232 : pw_env%poisson_env%implicit_env%dct_env%dests_shrink, &
3233 : pw_env%poisson_env%implicit_env%dct_env%srcs_shrink, &
3234 : pw_env%poisson_env%implicit_env%dct_env%bounds_local_shftd, &
3235 0 : poisson_env%implicit_env%dielectric%eps, aux_r)
3236 : END SELECT
3237 :
3238 : CALL cp_pw_to_cube(aux_r, unit_nr, "DIELECTRIC CONSTANT", particles=particles, &
3239 : stride=section_get_ivals(dft_section, "PRINT%IMPLICIT_PSOLVER%DIELECTRIC_CUBE%STRIDE"), &
3240 0 : mpi_io=mpi_io)
3241 : CALL cp_print_key_finished_output(unit_nr, logger, input, &
3242 0 : "DFT%PRINT%IMPLICIT_PSOLVER%DIELECTRIC_CUBE", mpi_io=mpi_io)
3243 :
3244 0 : CALL auxbas_pw_pool%give_back_pw(aux_r)
3245 : END IF
3246 :
3247 : ! Write Dirichlet constraint charges into a cube file
3248 : do_cstr_charge_cube = BTEST(cp_print_key_should_output(logger%iter_info, input, &
3249 11299 : "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_CSTR_CHARGE_CUBE"), cp_p_file)
3250 :
3251 11299 : has_dirichlet_bc = .FALSE.
3252 11299 : IF (has_implicit_ps) THEN
3253 86 : boundary_condition = pw_env%poisson_env%parameters%ps_implicit_params%boundary_condition
3254 86 : IF (boundary_condition == MIXED_PERIODIC_BC .OR. boundary_condition == MIXED_BC) THEN
3255 60 : has_dirichlet_bc = .TRUE.
3256 : END IF
3257 : END IF
3258 :
3259 11299 : IF (has_implicit_ps .AND. do_cstr_charge_cube .AND. has_dirichlet_bc) THEN
3260 : append_cube = section_get_lval(input, &
3261 0 : "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_CSTR_CHARGE_CUBE%APPEND")
3262 0 : my_pos_cube = "REWIND"
3263 0 : IF (append_cube) THEN
3264 0 : my_pos_cube = "APPEND"
3265 : END IF
3266 0 : mpi_io = .TRUE.
3267 : unit_nr = cp_print_key_unit_nr(logger, input, &
3268 : "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_CSTR_CHARGE_CUBE", &
3269 : extension=".cube", middle_name="dirichlet_cstr_charge", file_position=my_pos_cube, &
3270 0 : mpi_io=mpi_io)
3271 0 : CALL pw_env_get(pw_env, poisson_env=poisson_env, auxbas_pw_pool=auxbas_pw_pool)
3272 0 : CALL auxbas_pw_pool%create_pw(aux_r)
3273 :
3274 0 : boundary_condition = pw_env%poisson_env%parameters%ps_implicit_params%boundary_condition
3275 0 : SELECT CASE (boundary_condition)
3276 : CASE (MIXED_PERIODIC_BC)
3277 0 : CALL pw_copy(poisson_env%implicit_env%cstr_charge, aux_r)
3278 : CASE (MIXED_BC)
3279 : CALL pw_shrink(pw_env%poisson_env%parameters%ps_implicit_params%neumann_directions, &
3280 : pw_env%poisson_env%implicit_env%dct_env%dests_shrink, &
3281 : pw_env%poisson_env%implicit_env%dct_env%srcs_shrink, &
3282 : pw_env%poisson_env%implicit_env%dct_env%bounds_local_shftd, &
3283 0 : poisson_env%implicit_env%cstr_charge, aux_r)
3284 : END SELECT
3285 :
3286 : CALL cp_pw_to_cube(aux_r, unit_nr, "DIRICHLET CONSTRAINT CHARGE", particles=particles, &
3287 : stride=section_get_ivals(dft_section, "PRINT%IMPLICIT_PSOLVER%DIRICHLET_CSTR_CHARGE_CUBE%STRIDE"), &
3288 0 : mpi_io=mpi_io)
3289 : CALL cp_print_key_finished_output(unit_nr, logger, input, &
3290 0 : "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_CSTR_CHARGE_CUBE", mpi_io=mpi_io)
3291 :
3292 0 : CALL auxbas_pw_pool%give_back_pw(aux_r)
3293 : END IF
3294 :
3295 : ! Write Dirichlet type constranits into cube files
3296 : do_dirichlet_bc_cube = BTEST(cp_print_key_should_output(logger%iter_info, input, &
3297 11299 : "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE"), cp_p_file)
3298 11299 : has_dirichlet_bc = .FALSE.
3299 11299 : IF (has_implicit_ps) THEN
3300 86 : boundary_condition = pw_env%poisson_env%parameters%ps_implicit_params%boundary_condition
3301 86 : IF (boundary_condition == MIXED_PERIODIC_BC .OR. boundary_condition == MIXED_BC) THEN
3302 60 : has_dirichlet_bc = .TRUE.
3303 : END IF
3304 : END IF
3305 :
3306 11299 : IF (has_implicit_ps .AND. has_dirichlet_bc .AND. do_dirichlet_bc_cube) THEN
3307 0 : append_cube = section_get_lval(input, "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE%APPEND")
3308 0 : my_pos_cube = "REWIND"
3309 0 : IF (append_cube) THEN
3310 0 : my_pos_cube = "APPEND"
3311 : END IF
3312 0 : tile_cubes = section_get_lval(input, "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE%TILE_CUBES")
3313 :
3314 0 : CALL pw_env_get(pw_env, poisson_env=poisson_env, auxbas_pw_pool=auxbas_pw_pool)
3315 0 : CALL auxbas_pw_pool%create_pw(aux_r)
3316 0 : CALL pw_zero(aux_r)
3317 :
3318 0 : IF (tile_cubes) THEN
3319 : ! one cube file per tile
3320 0 : n_cstr = SIZE(poisson_env%implicit_env%contacts)
3321 0 : DO j = 1, n_cstr
3322 0 : n_tiles = poisson_env%implicit_env%contacts(j)%dirichlet_bc%n_tiles
3323 0 : DO i = 1, n_tiles
3324 : filename = "dirichlet_cstr_"//TRIM(ADJUSTL(cp_to_string(j)))// &
3325 0 : "_tile_"//TRIM(ADJUSTL(cp_to_string(i)))
3326 0 : mpi_io = .TRUE.
3327 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE", &
3328 : extension=".cube", middle_name=filename, file_position=my_pos_cube, &
3329 0 : mpi_io=mpi_io)
3330 :
3331 0 : CALL pw_copy(poisson_env%implicit_env%contacts(j)%dirichlet_bc%tiles(i)%tile%tile_pw, aux_r)
3332 :
3333 : CALL cp_pw_to_cube(aux_r, unit_nr, "DIRICHLET TYPE CONSTRAINT", particles=particles, &
3334 : stride=section_get_ivals(dft_section, "PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE%STRIDE"), &
3335 0 : mpi_io=mpi_io)
3336 : CALL cp_print_key_finished_output(unit_nr, logger, input, &
3337 0 : "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE", mpi_io=mpi_io)
3338 : END DO
3339 : END DO
3340 : ELSE
3341 : ! a single cube file
3342 0 : NULLIFY (dirichlet_tile)
3343 0 : ALLOCATE (dirichlet_tile)
3344 0 : CALL auxbas_pw_pool%create_pw(dirichlet_tile)
3345 0 : CALL pw_zero(dirichlet_tile)
3346 0 : mpi_io = .TRUE.
3347 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE", &
3348 : extension=".cube", middle_name="DIRICHLET_CSTR", file_position=my_pos_cube, &
3349 0 : mpi_io=mpi_io)
3350 :
3351 0 : n_cstr = SIZE(poisson_env%implicit_env%contacts)
3352 0 : DO j = 1, n_cstr
3353 0 : n_tiles = poisson_env%implicit_env%contacts(j)%dirichlet_bc%n_tiles
3354 0 : DO i = 1, n_tiles
3355 0 : CALL pw_copy(poisson_env%implicit_env%contacts(j)%dirichlet_bc%tiles(i)%tile%tile_pw, dirichlet_tile)
3356 0 : CALL pw_axpy(dirichlet_tile, aux_r)
3357 : END DO
3358 : END DO
3359 :
3360 : CALL cp_pw_to_cube(aux_r, unit_nr, "DIRICHLET TYPE CONSTRAINT", particles=particles, &
3361 : stride=section_get_ivals(dft_section, "PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE%STRIDE"), &
3362 0 : mpi_io=mpi_io)
3363 : CALL cp_print_key_finished_output(unit_nr, logger, input, &
3364 0 : "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE", mpi_io=mpi_io)
3365 0 : CALL auxbas_pw_pool%give_back_pw(dirichlet_tile)
3366 0 : DEALLOCATE (dirichlet_tile)
3367 : END IF
3368 :
3369 0 : CALL auxbas_pw_pool%give_back_pw(aux_r)
3370 : END IF
3371 :
3372 11299 : CALL timestop(handle)
3373 :
3374 11299 : END SUBROUTINE qs_scf_post_ps_implicit
3375 :
3376 : !**************************************************************************************************
3377 : !> \brief write an adjacency (interaction) matrix
3378 : !> \param qs_env qs environment
3379 : !> \param input the input
3380 : !> \author Mohammad Hossein Bani-Hashemian
3381 : ! **************************************************************************************************
3382 11299 : SUBROUTINE write_adjacency_matrix(qs_env, input)
3383 : TYPE(qs_environment_type), POINTER :: qs_env
3384 : TYPE(section_vals_type), POINTER :: input
3385 :
3386 : CHARACTER(len=*), PARAMETER :: routineN = 'write_adjacency_matrix'
3387 :
3388 : INTEGER :: adjm_size, colind, handle, iatom, ikind, &
3389 : ind, jatom, jkind, k, natom, nkind, &
3390 : output_unit, rowind, unit_nr
3391 11299 : INTEGER, ALLOCATABLE, DIMENSION(:) :: interact_adjm
3392 : LOGICAL :: do_adjm_write, do_symmetric
3393 : TYPE(cp_logger_type), POINTER :: logger
3394 11299 : TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list_a, basis_set_list_b
3395 : TYPE(gto_basis_set_type), POINTER :: basis_set_a, basis_set_b
3396 : TYPE(mp_para_env_type), POINTER :: para_env
3397 : TYPE(neighbor_list_iterator_p_type), &
3398 11299 : DIMENSION(:), POINTER :: nl_iterator
3399 : TYPE(neighbor_list_set_p_type), DIMENSION(:), &
3400 11299 : POINTER :: nl
3401 11299 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
3402 : TYPE(section_vals_type), POINTER :: dft_section
3403 :
3404 11299 : CALL timeset(routineN, handle)
3405 :
3406 11299 : NULLIFY (dft_section)
3407 :
3408 11299 : logger => cp_get_default_logger()
3409 11299 : output_unit = cp_logger_get_default_io_unit(logger)
3410 :
3411 11299 : dft_section => section_vals_get_subs_vals(input, "DFT")
3412 : do_adjm_write = BTEST(cp_print_key_should_output(logger%iter_info, dft_section, &
3413 11299 : "PRINT%ADJMAT_WRITE"), cp_p_file)
3414 :
3415 11299 : IF (do_adjm_write) THEN
3416 28 : NULLIFY (qs_kind_set, nl_iterator)
3417 28 : NULLIFY (basis_set_list_a, basis_set_list_b, basis_set_a, basis_set_b)
3418 :
3419 28 : CALL get_qs_env(qs_env, qs_kind_set=qs_kind_set, sab_orb=nl, natom=natom, para_env=para_env)
3420 :
3421 28 : nkind = SIZE(qs_kind_set)
3422 28 : CPASSERT(SIZE(nl) > 0)
3423 28 : CALL get_neighbor_list_set_p(neighbor_list_sets=nl, symmetric=do_symmetric)
3424 28 : CPASSERT(do_symmetric)
3425 216 : ALLOCATE (basis_set_list_a(nkind), basis_set_list_b(nkind))
3426 28 : CALL basis_set_list_setup(basis_set_list_a, "ORB", qs_kind_set)
3427 28 : CALL basis_set_list_setup(basis_set_list_b, "ORB", qs_kind_set)
3428 :
3429 28 : adjm_size = ((natom + 1)*natom)/2
3430 84 : ALLOCATE (interact_adjm(4*adjm_size))
3431 620 : interact_adjm = 0
3432 :
3433 28 : NULLIFY (nl_iterator)
3434 28 : CALL neighbor_list_iterator_create(nl_iterator, nl)
3435 2021 : DO WHILE (neighbor_list_iterate(nl_iterator) == 0)
3436 : CALL get_iterator_info(nl_iterator, &
3437 : ikind=ikind, jkind=jkind, &
3438 1993 : iatom=iatom, jatom=jatom)
3439 :
3440 1993 : basis_set_a => basis_set_list_a(ikind)%gto_basis_set
3441 1993 : IF (.NOT. ASSOCIATED(basis_set_a)) CYCLE
3442 1993 : basis_set_b => basis_set_list_b(jkind)%gto_basis_set
3443 1993 : IF (.NOT. ASSOCIATED(basis_set_b)) CYCLE
3444 :
3445 : ! move everything to the upper triangular part
3446 1993 : IF (iatom <= jatom) THEN
3447 : rowind = iatom
3448 : colind = jatom
3449 : ELSE
3450 670 : rowind = jatom
3451 670 : colind = iatom
3452 : ! swap the kinds too
3453 : ikind = ikind + jkind
3454 670 : jkind = ikind - jkind
3455 670 : ikind = ikind - jkind
3456 : END IF
3457 :
3458 : ! indexing upper triangular matrix
3459 1993 : ind = adjm_size - (natom - rowind + 1)*((natom - rowind + 1) + 1)/2 + colind - rowind + 1
3460 : ! convert the upper triangular matrix into a adjm_size x 4 matrix
3461 : ! columns are: iatom, jatom, ikind, jkind
3462 1993 : interact_adjm((ind - 1)*4 + 1) = rowind
3463 1993 : interact_adjm((ind - 1)*4 + 2) = colind
3464 1993 : interact_adjm((ind - 1)*4 + 3) = ikind
3465 1993 : interact_adjm((ind - 1)*4 + 4) = jkind
3466 : END DO
3467 :
3468 28 : CALL para_env%sum(interact_adjm)
3469 :
3470 : unit_nr = cp_print_key_unit_nr(logger, dft_section, "PRINT%ADJMAT_WRITE", &
3471 : extension=".adjmat", file_form="FORMATTED", &
3472 28 : file_status="REPLACE")
3473 28 : IF (unit_nr > 0) THEN
3474 14 : WRITE (unit_nr, "(1A,2X,1A,5X,1A,4X,A5,3X,A5)") "#", "iatom", "jatom", "ikind", "jkind"
3475 88 : DO k = 1, 4*adjm_size, 4
3476 : ! print only the interacting atoms
3477 88 : IF (interact_adjm(k) > 0 .AND. interact_adjm(k + 1) > 0) THEN
3478 74 : WRITE (unit_nr, "(I8,2X,I8,3X,I6,2X,I6)") interact_adjm(k:k + 3)
3479 : END IF
3480 : END DO
3481 : END IF
3482 :
3483 28 : CALL cp_print_key_finished_output(unit_nr, logger, dft_section, "PRINT%ADJMAT_WRITE")
3484 :
3485 28 : CALL neighbor_list_iterator_release(nl_iterator)
3486 56 : DEALLOCATE (basis_set_list_a, basis_set_list_b)
3487 : END IF
3488 :
3489 11299 : CALL timestop(handle)
3490 :
3491 22598 : END SUBROUTINE write_adjacency_matrix
3492 :
3493 : ! **************************************************************************************************
3494 : !> \brief Updates Hartree potential with MP2 density. Important for REPEAT charges
3495 : !> \param rho ...
3496 : !> \param qs_env ...
3497 : !> \author Vladimir Rybkin
3498 : ! **************************************************************************************************
3499 322 : SUBROUTINE update_hartree_with_mp2(rho, qs_env)
3500 : TYPE(qs_rho_type), POINTER :: rho
3501 : TYPE(qs_environment_type), POINTER :: qs_env
3502 :
3503 : LOGICAL :: use_virial
3504 : TYPE(pw_c1d_gs_type) :: rho_tot_gspace, v_hartree_gspace
3505 : TYPE(pw_c1d_gs_type), POINTER :: rho_core
3506 : TYPE(pw_env_type), POINTER :: pw_env
3507 : TYPE(pw_poisson_type), POINTER :: poisson_env
3508 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
3509 : TYPE(pw_r3d_rs_type), POINTER :: v_hartree_rspace
3510 : TYPE(qs_energy_type), POINTER :: energy
3511 : TYPE(virial_type), POINTER :: virial
3512 :
3513 322 : NULLIFY (auxbas_pw_pool, pw_env, poisson_env, energy, rho_core, v_hartree_rspace, virial)
3514 : CALL get_qs_env(qs_env, pw_env=pw_env, energy=energy, &
3515 : rho_core=rho_core, virial=virial, &
3516 322 : v_hartree_rspace=v_hartree_rspace)
3517 :
3518 322 : use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
3519 :
3520 : IF (.NOT. use_virial) THEN
3521 :
3522 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
3523 268 : poisson_env=poisson_env)
3524 268 : CALL auxbas_pw_pool%create_pw(v_hartree_gspace)
3525 268 : CALL auxbas_pw_pool%create_pw(rho_tot_gspace)
3526 :
3527 268 : CALL calc_rho_tot_gspace(rho_tot_gspace, qs_env, rho)
3528 : CALL pw_poisson_solve(poisson_env, rho_tot_gspace, energy%hartree, &
3529 268 : v_hartree_gspace, rho_core=rho_core)
3530 :
3531 268 : CALL pw_transfer(v_hartree_gspace, v_hartree_rspace)
3532 268 : CALL pw_scale(v_hartree_rspace, v_hartree_rspace%pw_grid%dvol)
3533 :
3534 268 : CALL auxbas_pw_pool%give_back_pw(v_hartree_gspace)
3535 268 : CALL auxbas_pw_pool%give_back_pw(rho_tot_gspace)
3536 : END IF
3537 :
3538 322 : END SUBROUTINE update_hartree_with_mp2
3539 :
3540 : END MODULE qs_scf_post_gpw
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