Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2024 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 et_coupling_types, ONLY: set_et_coupling_type
58 : USE hfx_ri, ONLY: print_ri_hfx
59 : USE hirshfeld_methods, ONLY: comp_hirshfeld_charges,&
60 : comp_hirshfeld_i_charges,&
61 : create_shape_function,&
62 : save_hirshfeld_charges,&
63 : write_hirshfeld_charges
64 : USE hirshfeld_types, ONLY: create_hirshfeld_type,&
65 : hirshfeld_type,&
66 : release_hirshfeld_type,&
67 : set_hirshfeld_info
68 : USE iao_analysis, ONLY: iao_wfn_analysis
69 : USE iao_types, ONLY: iao_env_type,&
70 : iao_read_input
71 : USE input_constants, ONLY: &
72 : do_loc_both, do_loc_homo, do_loc_jacobi, do_loc_lumo, do_loc_mixed, do_loc_none, &
73 : ot_precond_full_all, radius_covalent, radius_user, ref_charge_atomic, ref_charge_mulliken
74 : USE input_section_types, ONLY: section_get_ival,&
75 : section_get_ivals,&
76 : section_get_lval,&
77 : section_get_rval,&
78 : section_vals_get,&
79 : section_vals_get_subs_vals,&
80 : section_vals_type,&
81 : section_vals_val_get
82 : USE kinds, ONLY: default_path_length,&
83 : default_string_length,&
84 : dp
85 : USE kpoint_types, ONLY: kpoint_type
86 : USE lapack, ONLY: lapack_sgesv
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_ks_matrix_csr,&
184 : write_s_matrix_csr
185 : USE qs_scf_output, ONLY: qs_scf_write_mos
186 : USE qs_scf_types, ONLY: ot_method_nr,&
187 : qs_scf_env_type
188 : USE qs_scf_wfn_mix, ONLY: wfn_mix
189 : USE qs_subsys_types, ONLY: qs_subsys_get,&
190 : qs_subsys_type
191 : USE qs_wannier90, ONLY: wannier90_interface
192 : USE s_square_methods, ONLY: compute_s_square
193 : USE scf_control_types, ONLY: scf_control_type
194 : USE stm_images, ONLY: th_stm_image
195 : USE transport, ONLY: qs_scf_post_transport
196 : USE virial_types, ONLY: virial_type
197 : USE voronoi_interface, ONLY: entry_voronoi_or_bqb
198 : USE xray_diffraction, ONLY: calculate_rhotot_elec_gspace,&
199 : xray_diffraction_spectrum
200 : #include "./base/base_uses.f90"
201 :
202 : IMPLICIT NONE
203 : PRIVATE
204 :
205 : ! Global parameters
206 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_scf_post_gpw'
207 : PUBLIC :: scf_post_calculation_gpw, &
208 : qs_scf_post_moments, &
209 : write_mo_dependent_results, &
210 : write_mo_free_results
211 :
212 : PUBLIC :: make_lumo_gpw
213 :
214 : ! **************************************************************************************************
215 :
216 : CONTAINS
217 :
218 : ! **************************************************************************************************
219 : !> \brief collects possible post - scf calculations and prints info / computes properties.
220 : !> \param qs_env the qs_env in which the qs_env lives
221 : !> \param wf_type ...
222 : !> \param do_mp2 ...
223 : !> \par History
224 : !> 02.2003 created [fawzi]
225 : !> 10.2004 moved here from qs_scf [Joost VandeVondele]
226 : !> started splitting out different subroutines
227 : !> 10.2015 added header for wave-function correlated methods [Vladimir Rybkin]
228 : !> \author fawzi
229 : !> \note
230 : !> this function changes mo_eigenvectors and mo_eigenvalues, depending on the print keys.
231 : !> In particular, MO_CUBES causes the MOs to be rotated to make them eigenstates of the KS
232 : !> matrix, and mo_eigenvalues is updated accordingly. This can, for unconverged wavefunctions,
233 : !> change afterwards slightly the forces (hence small numerical differences between MD
234 : !> with and without the debug print level). Ideally this should not happen...
235 : ! **************************************************************************************************
236 9591 : SUBROUTINE scf_post_calculation_gpw(qs_env, wf_type, do_mp2)
237 :
238 : TYPE(qs_environment_type), POINTER :: qs_env
239 : CHARACTER(6), OPTIONAL :: wf_type
240 : LOGICAL, OPTIONAL :: do_mp2
241 :
242 : CHARACTER(len=*), PARAMETER :: routineN = 'scf_post_calculation_gpw'
243 :
244 : INTEGER :: handle, homo, ispin, min_lumos, n_rep, nchk_nmoloc, nhomo, nlumo, nlumo_stm, &
245 : nlumo_tddft, nlumos, nmo, nspins, output_unit, unit_nr
246 9591 : INTEGER, DIMENSION(:, :, :), POINTER :: marked_states
247 : LOGICAL :: check_write, compute_lumos, do_homo, do_kpoints, do_mixed, do_mo_cubes, do_stm, &
248 : do_wannier_cubes, has_homo, has_lumo, loc_explicit, loc_print_explicit, my_do_mp2, &
249 : my_localized_wfn, p_loc, p_loc_homo, p_loc_lumo, p_loc_mixed
250 : REAL(dp) :: e_kin
251 : REAL(KIND=dp) :: gap, homo_lumo(2, 2), total_zeff_corr
252 9591 : REAL(KIND=dp), DIMENSION(:), POINTER :: mo_eigenvalues
253 : TYPE(admm_type), POINTER :: admm_env
254 9591 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
255 9591 : TYPE(cp_1d_r_p_type), DIMENSION(:), POINTER :: mixed_evals, occupied_evals, &
256 9591 : unoccupied_evals, unoccupied_evals_stm
257 9591 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: mixed_orbs, occupied_orbs
258 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:), &
259 9591 : TARGET :: homo_localized, lumo_localized, &
260 9591 : mixed_localized
261 9591 : TYPE(cp_fm_type), DIMENSION(:), POINTER :: lumo_ptr, mo_loc_history, &
262 9591 : unoccupied_orbs, unoccupied_orbs_stm
263 : TYPE(cp_fm_type), POINTER :: mo_coeff
264 : TYPE(cp_logger_type), POINTER :: logger
265 9591 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_rmpv, matrix_p_mp2, matrix_s, &
266 9591 : mo_derivs
267 9591 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: kinetic_m, rho_ao
268 : TYPE(dft_control_type), POINTER :: dft_control
269 9591 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
270 9591 : TYPE(molecule_type), POINTER :: molecule_set(:)
271 : TYPE(mp_para_env_type), POINTER :: para_env
272 : TYPE(particle_list_type), POINTER :: particles
273 9591 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
274 : TYPE(pw_c1d_gs_type) :: wf_g
275 : TYPE(pw_env_type), POINTER :: pw_env
276 9591 : TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: pw_pools
277 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
278 : TYPE(pw_r3d_rs_type) :: wf_r
279 9591 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
280 : TYPE(qs_loc_env_type), POINTER :: qs_loc_env_homo, qs_loc_env_lumo, &
281 : qs_loc_env_mixed
282 : TYPE(qs_rho_type), POINTER :: rho
283 : TYPE(qs_scf_env_type), POINTER :: scf_env
284 : TYPE(qs_subsys_type), POINTER :: subsys
285 : TYPE(scf_control_type), POINTER :: scf_control
286 : TYPE(section_vals_type), POINTER :: dft_section, input, loc_print_section, &
287 : localize_section, print_key, &
288 : stm_section
289 :
290 9591 : CALL timeset(routineN, handle)
291 :
292 9591 : logger => cp_get_default_logger()
293 9591 : output_unit = cp_logger_get_default_io_unit(logger)
294 :
295 : ! Print out the type of wavefunction to distinguish between SCF and post-SCF
296 9591 : my_do_mp2 = .FALSE.
297 9591 : IF (PRESENT(do_mp2)) my_do_mp2 = do_mp2
298 9591 : IF (PRESENT(wf_type)) THEN
299 310 : IF (output_unit > 0) THEN
300 155 : WRITE (UNIT=output_unit, FMT='(/,(T1,A))') REPEAT("-", 40)
301 155 : WRITE (UNIT=output_unit, FMT='(/,(T3,A,T19,A,T25,A))') "Properties from ", wf_type, " density"
302 155 : WRITE (UNIT=output_unit, FMT='(/,(T1,A))') REPEAT("-", 40)
303 : END IF
304 : END IF
305 :
306 : ! Writes the data that is already available in qs_env
307 9591 : CALL get_qs_env(qs_env, scf_env=scf_env)
308 :
309 9591 : my_localized_wfn = .FALSE.
310 9591 : NULLIFY (admm_env, dft_control, pw_env, auxbas_pw_pool, pw_pools, mos, rho, &
311 9591 : mo_coeff, ks_rmpv, matrix_s, qs_loc_env_homo, qs_loc_env_lumo, scf_control, &
312 9591 : unoccupied_orbs, mo_eigenvalues, unoccupied_evals, &
313 9591 : unoccupied_evals_stm, molecule_set, mo_derivs, &
314 9591 : subsys, particles, input, print_key, kinetic_m, marked_states, &
315 9591 : mixed_evals, qs_loc_env_mixed)
316 9591 : NULLIFY (lumo_ptr, rho_ao)
317 :
318 9591 : has_homo = .FALSE.
319 9591 : has_lumo = .FALSE.
320 9591 : p_loc = .FALSE.
321 9591 : p_loc_homo = .FALSE.
322 9591 : p_loc_lumo = .FALSE.
323 9591 : p_loc_mixed = .FALSE.
324 :
325 9591 : CPASSERT(ASSOCIATED(scf_env))
326 9591 : CPASSERT(ASSOCIATED(qs_env))
327 : ! Here we start with data that needs a postprocessing...
328 : CALL get_qs_env(qs_env, &
329 : dft_control=dft_control, &
330 : molecule_set=molecule_set, &
331 : scf_control=scf_control, &
332 : do_kpoints=do_kpoints, &
333 : input=input, &
334 : subsys=subsys, &
335 : rho=rho, &
336 : pw_env=pw_env, &
337 : particle_set=particle_set, &
338 : atomic_kind_set=atomic_kind_set, &
339 9591 : qs_kind_set=qs_kind_set)
340 9591 : CALL qs_subsys_get(subsys, particles=particles)
341 :
342 9591 : CALL qs_rho_get(rho, rho_ao_kp=rho_ao)
343 :
344 9591 : IF (my_do_mp2) THEN
345 : ! Get the HF+MP2 density
346 310 : CALL get_qs_env(qs_env, matrix_p_mp2=matrix_p_mp2)
347 716 : DO ispin = 1, dft_control%nspins
348 716 : CALL dbcsr_add(rho_ao(ispin, 1)%matrix, matrix_p_mp2(ispin)%matrix, 1.0_dp, 1.0_dp)
349 : END DO
350 310 : CALL qs_rho_update_rho(rho, qs_env=qs_env)
351 310 : CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.)
352 : ! In MP2 case update the Hartree potential
353 310 : CALL update_hartree_with_mp2(rho, qs_env)
354 : END IF
355 :
356 9591 : CALL write_available_results(qs_env, scf_env)
357 :
358 : ! **** the kinetic energy
359 9591 : IF (cp_print_key_should_output(logger%iter_info, input, &
360 : "DFT%PRINT%KINETIC_ENERGY") /= 0) THEN
361 80 : CALL get_qs_env(qs_env, kinetic_kp=kinetic_m)
362 80 : CPASSERT(ASSOCIATED(kinetic_m))
363 80 : CPASSERT(ASSOCIATED(kinetic_m(1, 1)%matrix))
364 80 : CALL calculate_ptrace(kinetic_m, rho_ao, e_kin, dft_control%nspins)
365 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%KINETIC_ENERGY", &
366 80 : extension=".Log")
367 80 : IF (unit_nr > 0) THEN
368 40 : WRITE (unit_nr, '(T3,A,T55,F25.14)') "Electronic kinetic energy:", e_kin
369 : END IF
370 : CALL cp_print_key_finished_output(unit_nr, logger, input, &
371 80 : "DFT%PRINT%KINETIC_ENERGY")
372 : END IF
373 :
374 : ! Atomic Charges that require further computation
375 9591 : CALL qs_scf_post_charges(input, logger, qs_env)
376 :
377 : ! Moments of charge distribution
378 9591 : CALL qs_scf_post_moments(input, logger, qs_env, output_unit)
379 :
380 : ! Determine if we need to computer properties using the localized centers
381 9591 : dft_section => section_vals_get_subs_vals(input, "DFT")
382 9591 : localize_section => section_vals_get_subs_vals(dft_section, "LOCALIZE")
383 9591 : loc_print_section => section_vals_get_subs_vals(localize_section, "PRINT")
384 9591 : CALL section_vals_get(localize_section, explicit=loc_explicit)
385 9591 : CALL section_vals_get(loc_print_section, explicit=loc_print_explicit)
386 :
387 : ! Print_keys controlled by localization
388 9591 : IF (loc_print_explicit) THEN
389 96 : print_key => section_vals_get_subs_vals(loc_print_section, "MOLECULAR_DIPOLES")
390 96 : p_loc = BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)
391 96 : print_key => section_vals_get_subs_vals(loc_print_section, "TOTAL_DIPOLE")
392 96 : p_loc = p_loc .OR. BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)
393 96 : print_key => section_vals_get_subs_vals(loc_print_section, "WANNIER_CENTERS")
394 96 : p_loc = p_loc .OR. BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)
395 96 : print_key => section_vals_get_subs_vals(loc_print_section, "WANNIER_SPREADS")
396 96 : p_loc = p_loc .OR. BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)
397 96 : print_key => section_vals_get_subs_vals(loc_print_section, "WANNIER_CUBES")
398 96 : p_loc = p_loc .OR. BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)
399 96 : print_key => section_vals_get_subs_vals(loc_print_section, "MOLECULAR_STATES")
400 96 : p_loc = p_loc .OR. BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)
401 96 : print_key => section_vals_get_subs_vals(loc_print_section, "MOLECULAR_MOMENTS")
402 96 : p_loc = p_loc .OR. BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)
403 : ELSE
404 : p_loc = .FALSE.
405 : END IF
406 9591 : IF (loc_explicit) THEN
407 : p_loc_homo = (section_get_ival(localize_section, "STATES") == do_loc_homo .OR. &
408 96 : section_get_ival(localize_section, "STATES") == do_loc_both) .AND. p_loc
409 : p_loc_lumo = (section_get_ival(localize_section, "STATES") == do_loc_lumo .OR. &
410 96 : section_get_ival(localize_section, "STATES") == do_loc_both) .AND. p_loc
411 96 : p_loc_mixed = (section_get_ival(localize_section, "STATES") == do_loc_mixed) .AND. p_loc
412 96 : CALL section_vals_val_get(localize_section, "LIST_UNOCCUPIED", n_rep_val=n_rep)
413 : ELSE
414 9495 : p_loc_homo = .FALSE.
415 9495 : p_loc_lumo = .FALSE.
416 9495 : p_loc_mixed = .FALSE.
417 9495 : n_rep = 0
418 : END IF
419 :
420 9591 : IF (n_rep == 0 .AND. p_loc_lumo) THEN
421 : CALL cp_abort(__LOCATION__, "No LIST_UNOCCUPIED was specified, "// &
422 0 : "therefore localization of unoccupied states will be skipped!")
423 0 : p_loc_lumo = .FALSE.
424 : END IF
425 9591 : print_key => section_vals_get_subs_vals(loc_print_section, "WANNIER_STATES")
426 9591 : p_loc = p_loc .OR. BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)
427 :
428 : ! Control for STM
429 9591 : stm_section => section_vals_get_subs_vals(input, "DFT%PRINT%STM")
430 9591 : CALL section_vals_get(stm_section, explicit=do_stm)
431 9591 : nlumo_stm = 0
432 9591 : IF (do_stm) nlumo_stm = section_get_ival(stm_section, "NLUMO")
433 :
434 : ! check for CUBES (MOs and WANNIERS)
435 : do_mo_cubes = BTEST(cp_print_key_should_output(logger%iter_info, dft_section, "PRINT%MO_CUBES") &
436 9591 : , cp_p_file)
437 9591 : IF (loc_print_explicit) THEN
438 : do_wannier_cubes = BTEST(cp_print_key_should_output(logger%iter_info, loc_print_section, &
439 96 : "WANNIER_CUBES"), cp_p_file)
440 : ELSE
441 : do_wannier_cubes = .FALSE.
442 : END IF
443 9591 : nlumo = section_get_ival(dft_section, "PRINT%MO_CUBES%NLUMO")
444 9591 : nhomo = section_get_ival(dft_section, "PRINT%MO_CUBES%NHOMO")
445 9591 : nlumo_tddft = 0
446 9591 : IF (dft_control%do_tddfpt_calculation) THEN
447 12 : nlumo_tddft = section_get_ival(dft_section, "TDDFPT%NLUMO")
448 : END IF
449 :
450 : ! Setup the grids needed to compute a wavefunction given a vector..
451 9591 : IF (((do_mo_cubes .OR. do_wannier_cubes) .AND. (nlumo /= 0 .OR. nhomo /= 0)) .OR. p_loc) THEN
452 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
453 208 : pw_pools=pw_pools)
454 208 : CALL auxbas_pw_pool%create_pw(wf_r)
455 208 : CALL auxbas_pw_pool%create_pw(wf_g)
456 : END IF
457 :
458 9591 : IF (dft_control%restricted) THEN
459 : !For ROKS usefull only first term
460 74 : nspins = 1
461 : ELSE
462 9517 : nspins = dft_control%nspins
463 : END IF
464 : !Some info about ROKS
465 9591 : IF (dft_control%restricted .AND. (do_mo_cubes .OR. p_loc_homo)) THEN
466 0 : CALL cp_abort(__LOCATION__, "Unclear how we define MOs / localization in the restricted case ... ")
467 : ! It is possible to obtain Wannier centers for ROKS without rotations for SINGLE OCCUPIED ORBITALS
468 : END IF
469 : ! Makes the MOs eigenstates, computes eigenvalues, write cubes
470 9591 : IF (do_kpoints) THEN
471 202 : IF (do_mo_cubes) THEN
472 2 : CPWARN("Print MO cubes not implemented for k-point calculations")
473 : END IF
474 : ELSE
475 : CALL get_qs_env(qs_env, &
476 : mos=mos, &
477 9389 : matrix_ks=ks_rmpv)
478 9389 : IF ((do_mo_cubes .AND. nhomo /= 0) .OR. do_stm .OR. dft_control%do_tddfpt_calculation) THEN
479 144 : CALL get_qs_env(qs_env, mo_derivs=mo_derivs)
480 144 : IF (dft_control%do_admm) THEN
481 0 : CALL get_qs_env(qs_env, admm_env=admm_env)
482 0 : CALL make_mo_eig(mos, nspins, ks_rmpv, scf_control, mo_derivs, admm_env=admm_env)
483 : ELSE
484 144 : CALL make_mo_eig(mos, nspins, ks_rmpv, scf_control, mo_derivs)
485 : END IF
486 310 : DO ispin = 1, dft_control%nspins
487 166 : CALL get_mo_set(mo_set=mos(ispin), eigenvalues=mo_eigenvalues, homo=homo)
488 310 : homo_lumo(ispin, 1) = mo_eigenvalues(homo)
489 : END DO
490 : has_homo = .TRUE.
491 : END IF
492 9389 : IF (do_mo_cubes .AND. nhomo /= 0) THEN
493 268 : DO ispin = 1, nspins
494 : ! Prints the cube files of OCCUPIED ORBITALS
495 : CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, &
496 142 : eigenvalues=mo_eigenvalues, homo=homo, nmo=nmo)
497 : CALL qs_scf_post_occ_cubes(input, dft_section, dft_control, logger, qs_env, &
498 268 : mo_coeff, wf_g, wf_r, particles, homo, ispin)
499 : END DO
500 : END IF
501 : END IF
502 :
503 : ! Initialize the localization environment, needed e.g. for wannier functions and molecular states
504 : ! Gets localization info for the occupied orbs
505 : ! - Possibly gets wannier functions
506 : ! - Possibly gets molecular states
507 9591 : IF (p_loc_homo) THEN
508 90 : IF (do_kpoints) THEN
509 0 : CPWARN("Localization not implemented for k-point calculations!!")
510 : ELSEIF (dft_control%restricted &
511 : .AND. (section_get_ival(localize_section, "METHOD") .NE. do_loc_none) &
512 90 : .AND. (section_get_ival(localize_section, "METHOD") .NE. do_loc_jacobi)) THEN
513 0 : CPABORT("ROKS works only with LOCALIZE METHOD NONE or JACOBI")
514 : ELSE
515 376 : ALLOCATE (occupied_orbs(dft_control%nspins))
516 376 : ALLOCATE (occupied_evals(dft_control%nspins))
517 376 : ALLOCATE (homo_localized(dft_control%nspins))
518 196 : DO ispin = 1, dft_control%nspins
519 : CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, &
520 106 : eigenvalues=mo_eigenvalues)
521 106 : occupied_orbs(ispin) = mo_coeff
522 106 : occupied_evals(ispin)%array => mo_eigenvalues
523 106 : CALL cp_fm_create(homo_localized(ispin), occupied_orbs(ispin)%matrix_struct)
524 196 : CALL cp_fm_to_fm(occupied_orbs(ispin), homo_localized(ispin))
525 : END DO
526 :
527 90 : CALL get_qs_env(qs_env, mo_loc_history=mo_loc_history)
528 90 : do_homo = .TRUE.
529 :
530 720 : ALLOCATE (qs_loc_env_homo)
531 90 : CALL qs_loc_env_create(qs_loc_env_homo)
532 90 : CALL qs_loc_control_init(qs_loc_env_homo, localize_section, do_homo=do_homo)
533 : CALL qs_loc_init(qs_env, qs_loc_env_homo, localize_section, homo_localized, do_homo, &
534 90 : do_mo_cubes, mo_loc_history=mo_loc_history)
535 : CALL get_localization_info(qs_env, qs_loc_env_homo, localize_section, homo_localized, &
536 90 : wf_r, wf_g, particles, occupied_orbs, occupied_evals, marked_states)
537 :
538 : !retain the homo_localized for future use
539 90 : IF (qs_loc_env_homo%localized_wfn_control%use_history) THEN
540 10 : CALL retain_history(mo_loc_history, homo_localized)
541 10 : CALL set_qs_env(qs_env, mo_loc_history=mo_loc_history)
542 : END IF
543 :
544 : !write restart for localization of occupied orbitals
545 : CALL loc_write_restart(qs_loc_env_homo, loc_print_section, mos, &
546 90 : homo_localized, do_homo)
547 90 : CALL cp_fm_release(homo_localized)
548 90 : DEALLOCATE (occupied_orbs)
549 90 : DEALLOCATE (occupied_evals)
550 : ! Print Total Dipole if the localization has been performed
551 180 : IF (qs_loc_env_homo%do_localize) THEN
552 74 : CALL loc_dipole(input, dft_control, qs_loc_env_homo, logger, qs_env)
553 : END IF
554 : END IF
555 : END IF
556 :
557 : ! Gets the lumos, and eigenvalues for the lumos, and localize them if requested
558 9591 : IF (do_kpoints) THEN
559 202 : IF (do_mo_cubes .OR. p_loc_lumo) THEN
560 : ! nothing at the moment, not implemented
561 2 : CPWARN("Localization and MO related output not implemented for k-point calculations!")
562 : END IF
563 : ELSE
564 9389 : IF (nlumo .GT. -1) THEN
565 9385 : nlumo = MAX(nlumo, nlumo_tddft)
566 : END IF
567 9389 : compute_lumos = (do_mo_cubes .OR. dft_control%do_tddfpt_calculation) .AND. nlumo .NE. 0
568 9389 : compute_lumos = compute_lumos .OR. p_loc_lumo
569 :
570 20632 : DO ispin = 1, dft_control%nspins
571 11243 : CALL get_mo_set(mo_set=mos(ispin), homo=homo, nmo=nmo)
572 31811 : compute_lumos = compute_lumos .AND. homo == nmo
573 : END DO
574 :
575 9389 : IF (do_mo_cubes .AND. .NOT. compute_lumos) THEN
576 :
577 94 : nlumo = section_get_ival(dft_section, "PRINT%MO_CUBES%NLUMO")
578 188 : DO ispin = 1, dft_control%nspins
579 :
580 94 : CALL get_mo_set(mo_set=mos(ispin), homo=homo, nmo=nmo, eigenvalues=mo_eigenvalues)
581 188 : IF (nlumo > nmo - homo) THEN
582 : ! this case not yet implemented
583 : ELSE
584 94 : IF (nlumo .EQ. -1) THEN
585 0 : nlumo = nmo - homo
586 : END IF
587 94 : IF (output_unit > 0) WRITE (output_unit, *) " "
588 94 : IF (output_unit > 0) WRITE (output_unit, *) " Lowest eigenvalues of the unoccupied subspace spin ", ispin
589 94 : IF (output_unit > 0) WRITE (output_unit, *) "---------------------------------------------"
590 94 : IF (output_unit > 0) WRITE (output_unit, '(4(1X,1F16.8))') mo_eigenvalues(homo + 1:homo + nlumo)
591 :
592 : ! Prints the cube files of UNOCCUPIED ORBITALS
593 94 : CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff)
594 : CALL qs_scf_post_unocc_cubes(input, dft_section, dft_control, logger, qs_env, &
595 94 : mo_coeff, wf_g, wf_r, particles, nlumo, homo, ispin, lumo=homo + 1)
596 : END IF
597 : END DO
598 :
599 : END IF
600 :
601 9357 : IF (compute_lumos) THEN
602 44 : check_write = .TRUE.
603 44 : min_lumos = nlumo
604 44 : IF (nlumo == 0) check_write = .FALSE.
605 44 : IF (p_loc_lumo) THEN
606 6 : do_homo = .FALSE.
607 48 : ALLOCATE (qs_loc_env_lumo)
608 6 : CALL qs_loc_env_create(qs_loc_env_lumo)
609 6 : CALL qs_loc_control_init(qs_loc_env_lumo, localize_section, do_homo=do_homo)
610 98 : min_lumos = MAX(MAXVAL(qs_loc_env_lumo%localized_wfn_control%loc_states(:, :)), nlumo)
611 : END IF
612 :
613 196 : ALLOCATE (unoccupied_orbs(dft_control%nspins))
614 196 : ALLOCATE (unoccupied_evals(dft_control%nspins))
615 44 : CALL make_lumo_gpw(qs_env, scf_env, unoccupied_orbs, unoccupied_evals, min_lumos, nlumos)
616 44 : lumo_ptr => unoccupied_orbs
617 108 : DO ispin = 1, dft_control%nspins
618 64 : has_lumo = .TRUE.
619 64 : homo_lumo(ispin, 2) = unoccupied_evals(ispin)%array(1)
620 64 : CALL get_mo_set(mo_set=mos(ispin), homo=homo)
621 108 : IF (check_write) THEN
622 64 : IF (p_loc_lumo .AND. nlumo .NE. -1) nlumos = MIN(nlumo, nlumos)
623 : ! Prints the cube files of UNOCCUPIED ORBITALS
624 : CALL qs_scf_post_unocc_cubes(input, dft_section, dft_control, logger, qs_env, &
625 64 : unoccupied_orbs(ispin), wf_g, wf_r, particles, nlumos, homo, ispin)
626 : END IF
627 : END DO
628 :
629 : ! Save the info for tddfpt calculation
630 44 : IF (dft_control%do_tddfpt_calculation) THEN
631 48 : ALLOCATE (dft_control%tddfpt_control%lumos_eigenvalues(nlumos, dft_control%nspins))
632 28 : DO ispin = 1, dft_control%nspins
633 : dft_control%tddfpt_control%lumos_eigenvalues(1:nlumos, ispin) = &
634 192 : unoccupied_evals(ispin)%array(1:nlumos)
635 : END DO
636 12 : dft_control%tddfpt_control%lumos => unoccupied_orbs
637 : END IF
638 :
639 88 : IF (p_loc_lumo) THEN
640 30 : ALLOCATE (lumo_localized(dft_control%nspins))
641 18 : DO ispin = 1, dft_control%nspins
642 12 : CALL cp_fm_create(lumo_localized(ispin), unoccupied_orbs(ispin)%matrix_struct)
643 18 : CALL cp_fm_to_fm(unoccupied_orbs(ispin), lumo_localized(ispin))
644 : END DO
645 : CALL qs_loc_init(qs_env, qs_loc_env_lumo, localize_section, lumo_localized, do_homo, do_mo_cubes, &
646 6 : evals=unoccupied_evals)
647 : CALL qs_loc_env_init(qs_loc_env_lumo, qs_loc_env_lumo%localized_wfn_control, qs_env, &
648 6 : loc_coeff=unoccupied_orbs)
649 : CALL get_localization_info(qs_env, qs_loc_env_lumo, localize_section, &
650 : lumo_localized, wf_r, wf_g, particles, &
651 6 : unoccupied_orbs, unoccupied_evals, marked_states)
652 : CALL loc_write_restart(qs_loc_env_lumo, loc_print_section, mos, homo_localized, do_homo, &
653 6 : evals=unoccupied_evals)
654 6 : lumo_ptr => lumo_localized
655 : END IF
656 : END IF
657 :
658 9389 : IF (has_homo .AND. has_lumo) THEN
659 44 : IF (output_unit > 0) WRITE (output_unit, *) " "
660 108 : DO ispin = 1, dft_control%nspins
661 108 : IF (.NOT. scf_control%smear%do_smear) THEN
662 64 : gap = homo_lumo(ispin, 2) - homo_lumo(ispin, 1)
663 64 : IF (output_unit > 0) WRITE (output_unit, '(T2,A,F12.6)') &
664 32 : "HOMO - LUMO gap [eV] :", gap*evolt
665 : END IF
666 : END DO
667 : END IF
668 : END IF
669 :
670 9591 : IF (p_loc_mixed) THEN
671 2 : IF (do_kpoints) THEN
672 0 : CPWARN("Localization not implemented for k-point calculations!!")
673 2 : ELSEIF (dft_control%restricted) THEN
674 0 : IF (output_unit > 0) WRITE (output_unit, *) &
675 0 : " Unclear how we define MOs / localization in the restricted case... skipping"
676 : ELSE
677 :
678 8 : ALLOCATE (mixed_orbs(dft_control%nspins))
679 8 : ALLOCATE (mixed_evals(dft_control%nspins))
680 8 : ALLOCATE (mixed_localized(dft_control%nspins))
681 4 : DO ispin = 1, dft_control%nspins
682 : CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, &
683 2 : eigenvalues=mo_eigenvalues)
684 2 : mixed_orbs(ispin) = mo_coeff
685 2 : mixed_evals(ispin)%array => mo_eigenvalues
686 2 : CALL cp_fm_create(mixed_localized(ispin), mixed_orbs(ispin)%matrix_struct)
687 4 : CALL cp_fm_to_fm(mixed_orbs(ispin), mixed_localized(ispin))
688 : END DO
689 :
690 2 : CALL get_qs_env(qs_env, mo_loc_history=mo_loc_history)
691 2 : do_homo = .FALSE.
692 2 : do_mixed = .TRUE.
693 2 : total_zeff_corr = scf_env%sum_zeff_corr
694 16 : ALLOCATE (qs_loc_env_mixed)
695 2 : CALL qs_loc_env_create(qs_loc_env_mixed)
696 2 : CALL qs_loc_control_init(qs_loc_env_mixed, localize_section, do_homo=do_homo, do_mixed=do_mixed)
697 : CALL qs_loc_init(qs_env, qs_loc_env_mixed, localize_section, mixed_localized, do_homo, &
698 : do_mo_cubes, mo_loc_history=mo_loc_history, tot_zeff_corr=total_zeff_corr, &
699 2 : do_mixed=do_mixed)
700 :
701 4 : DO ispin = 1, dft_control%nspins
702 4 : CALL cp_fm_get_info(mixed_localized(ispin), ncol_global=nchk_nmoloc)
703 : END DO
704 :
705 : CALL get_localization_info(qs_env, qs_loc_env_mixed, localize_section, mixed_localized, &
706 2 : wf_r, wf_g, particles, mixed_orbs, mixed_evals, marked_states)
707 :
708 : !retain the homo_localized for future use
709 2 : IF (qs_loc_env_mixed%localized_wfn_control%use_history) THEN
710 0 : CALL retain_history(mo_loc_history, mixed_localized)
711 0 : CALL set_qs_env(qs_env, mo_loc_history=mo_loc_history)
712 : END IF
713 :
714 : !write restart for localization of occupied orbitals
715 : CALL loc_write_restart(qs_loc_env_mixed, loc_print_section, mos, &
716 2 : mixed_localized, do_homo, do_mixed=do_mixed)
717 2 : CALL cp_fm_release(mixed_localized)
718 2 : DEALLOCATE (mixed_orbs)
719 4 : DEALLOCATE (mixed_evals)
720 : ! Print Total Dipole if the localization has been performed
721 : ! Revisit the formalism later
722 : !IF (qs_loc_env_mixed%do_localize) THEN
723 : ! CALL loc_dipole(input, dft_control, qs_loc_env_mixed, logger, qs_env)
724 : !END IF
725 : END IF
726 : END IF
727 :
728 : ! Deallocate grids needed to compute wavefunctions
729 9591 : IF (((do_mo_cubes .OR. do_wannier_cubes) .AND. (nlumo /= 0 .OR. nhomo /= 0)) .OR. p_loc) THEN
730 208 : CALL auxbas_pw_pool%give_back_pw(wf_r)
731 208 : CALL auxbas_pw_pool%give_back_pw(wf_g)
732 : END IF
733 :
734 : ! Destroy the localization environment
735 9591 : IF (.NOT. do_kpoints) THEN
736 9389 : IF (p_loc_homo) THEN
737 90 : CALL qs_loc_env_release(qs_loc_env_homo)
738 90 : DEALLOCATE (qs_loc_env_homo)
739 : END IF
740 9389 : IF (p_loc_lumo) THEN
741 6 : CALL qs_loc_env_release(qs_loc_env_lumo)
742 6 : DEALLOCATE (qs_loc_env_lumo)
743 : END IF
744 9389 : IF (p_loc_mixed) THEN
745 2 : CALL qs_loc_env_release(qs_loc_env_mixed)
746 2 : DEALLOCATE (qs_loc_env_mixed)
747 : END IF
748 : END IF
749 :
750 : ! generate a mix of wfns, and write to a restart
751 9591 : IF (do_kpoints) THEN
752 : ! nothing at the moment, not implemented
753 : ELSE
754 9389 : CALL get_qs_env(qs_env, matrix_s=matrix_s, para_env=para_env)
755 : CALL wfn_mix(mos, particle_set, dft_section, qs_kind_set, para_env, &
756 : output_unit, unoccupied_orbs=lumo_ptr, scf_env=scf_env, &
757 9389 : matrix_s=matrix_s, marked_states=marked_states)
758 :
759 9389 : IF (p_loc_lumo) CALL cp_fm_release(lumo_localized)
760 : END IF
761 9591 : IF (ASSOCIATED(marked_states)) THEN
762 16 : DEALLOCATE (marked_states)
763 : END IF
764 :
765 : ! This is just a deallocation for printing MO_CUBES or TDDFPT
766 9591 : IF (.NOT. do_kpoints) THEN
767 9389 : IF (compute_lumos) THEN
768 108 : DO ispin = 1, dft_control%nspins
769 64 : DEALLOCATE (unoccupied_evals(ispin)%array)
770 108 : IF (.NOT. dft_control%do_tddfpt_calculation) THEN
771 48 : CALL cp_fm_release(unoccupied_orbs(ispin))
772 : END IF
773 : END DO
774 44 : DEALLOCATE (unoccupied_evals)
775 44 : IF (.NOT. dft_control%do_tddfpt_calculation) THEN
776 32 : DEALLOCATE (unoccupied_orbs)
777 : END IF
778 : END IF
779 : END IF
780 :
781 : !stm images
782 9591 : IF (do_stm) THEN
783 6 : IF (do_kpoints) THEN
784 0 : CPWARN("STM not implemented for k-point calculations!")
785 : ELSE
786 6 : NULLIFY (unoccupied_orbs_stm, unoccupied_evals_stm)
787 6 : IF (nlumo_stm > 0) THEN
788 8 : ALLOCATE (unoccupied_orbs_stm(dft_control%nspins))
789 8 : ALLOCATE (unoccupied_evals_stm(dft_control%nspins))
790 : CALL make_lumo_gpw(qs_env, scf_env, unoccupied_orbs_stm, unoccupied_evals_stm, &
791 2 : nlumo_stm, nlumos)
792 : END IF
793 :
794 : CALL th_stm_image(qs_env, stm_section, particles, unoccupied_orbs_stm, &
795 6 : unoccupied_evals_stm)
796 :
797 6 : IF (nlumo_stm > 0) THEN
798 4 : DO ispin = 1, dft_control%nspins
799 4 : DEALLOCATE (unoccupied_evals_stm(ispin)%array)
800 : END DO
801 2 : DEALLOCATE (unoccupied_evals_stm)
802 2 : CALL cp_fm_release(unoccupied_orbs_stm)
803 : END IF
804 : END IF
805 : END IF
806 :
807 : ! Print coherent X-ray diffraction spectrum
808 9591 : CALL qs_scf_post_xray(input, dft_section, logger, qs_env, output_unit)
809 :
810 : ! Calculation of Electric Field Gradients
811 9591 : CALL qs_scf_post_efg(input, logger, qs_env)
812 :
813 : ! Calculation of ET
814 9591 : CALL qs_scf_post_et(input, qs_env, dft_control)
815 :
816 : ! Calculation of EPR Hyperfine Coupling Tensors
817 9591 : CALL qs_scf_post_epr(input, logger, qs_env)
818 :
819 : ! Calculation of properties needed for BASIS_MOLOPT optimizations
820 9591 : CALL qs_scf_post_molopt(input, logger, qs_env)
821 :
822 : ! Calculate ELF
823 9591 : CALL qs_scf_post_elf(input, logger, qs_env)
824 :
825 : ! Use Wannier90 interface
826 9591 : CALL wannier90_interface(input, logger, qs_env)
827 :
828 9591 : IF (my_do_mp2) THEN
829 : ! Get everything back
830 716 : DO ispin = 1, dft_control%nspins
831 716 : CALL dbcsr_add(rho_ao(ispin, 1)%matrix, matrix_p_mp2(ispin)%matrix, 1.0_dp, -1.0_dp)
832 : END DO
833 310 : CALL qs_rho_update_rho(rho, qs_env=qs_env)
834 310 : CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.)
835 : END IF
836 :
837 9591 : CALL timestop(handle)
838 :
839 19182 : END SUBROUTINE scf_post_calculation_gpw
840 :
841 : ! **************************************************************************************************
842 : !> \brief Gets the lumos, and eigenvalues for the lumos
843 : !> \param qs_env ...
844 : !> \param scf_env ...
845 : !> \param unoccupied_orbs ...
846 : !> \param unoccupied_evals ...
847 : !> \param nlumo ...
848 : !> \param nlumos ...
849 : ! **************************************************************************************************
850 46 : SUBROUTINE make_lumo_gpw(qs_env, scf_env, unoccupied_orbs, unoccupied_evals, nlumo, nlumos)
851 :
852 : TYPE(qs_environment_type), POINTER :: qs_env
853 : TYPE(qs_scf_env_type), POINTER :: scf_env
854 : TYPE(cp_fm_type), DIMENSION(:), INTENT(INOUT) :: unoccupied_orbs
855 : TYPE(cp_1d_r_p_type), DIMENSION(:), POINTER :: unoccupied_evals
856 : INTEGER, INTENT(IN) :: nlumo
857 : INTEGER, INTENT(OUT) :: nlumos
858 :
859 : CHARACTER(len=*), PARAMETER :: routineN = 'make_lumo_gpw'
860 :
861 : INTEGER :: handle, homo, ispin, n, nao, nmo, &
862 : output_unit
863 : TYPE(admm_type), POINTER :: admm_env
864 : TYPE(cp_blacs_env_type), POINTER :: blacs_env
865 : TYPE(cp_fm_struct_type), POINTER :: fm_struct_tmp
866 : TYPE(cp_fm_type), POINTER :: mo_coeff
867 : TYPE(cp_logger_type), POINTER :: logger
868 46 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_rmpv, matrix_s
869 : TYPE(dft_control_type), POINTER :: dft_control
870 46 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
871 : TYPE(mp_para_env_type), POINTER :: para_env
872 : TYPE(preconditioner_type), POINTER :: local_preconditioner
873 : TYPE(scf_control_type), POINTER :: scf_control
874 :
875 46 : CALL timeset(routineN, handle)
876 :
877 46 : NULLIFY (mos, ks_rmpv, scf_control, dft_control, admm_env, para_env, blacs_env)
878 : CALL get_qs_env(qs_env, &
879 : mos=mos, &
880 : matrix_ks=ks_rmpv, &
881 : scf_control=scf_control, &
882 : dft_control=dft_control, &
883 : matrix_s=matrix_s, &
884 : admm_env=admm_env, &
885 : para_env=para_env, &
886 46 : blacs_env=blacs_env)
887 :
888 46 : logger => cp_get_default_logger()
889 46 : output_unit = cp_logger_get_default_io_unit(logger)
890 :
891 112 : DO ispin = 1, dft_control%nspins
892 66 : NULLIFY (unoccupied_evals(ispin)%array)
893 : ! Always write eigenvalues
894 66 : IF (output_unit > 0) WRITE (output_unit, *) " "
895 66 : IF (output_unit > 0) WRITE (output_unit, *) " Lowest Eigenvalues of the unoccupied subspace spin ", ispin
896 66 : IF (output_unit > 0) WRITE (output_unit, FMT='(1X,A)') "-----------------------------------------------------"
897 66 : CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, homo=homo, nao=nao, nmo=nmo)
898 66 : CALL cp_fm_get_info(mo_coeff, nrow_global=n)
899 66 : nlumos = MAX(1, MIN(nlumo, nao - nmo))
900 66 : IF (nlumo == -1) nlumos = nao - nmo
901 198 : ALLOCATE (unoccupied_evals(ispin)%array(nlumos))
902 : CALL cp_fm_struct_create(fm_struct_tmp, para_env=para_env, context=blacs_env, &
903 66 : nrow_global=n, ncol_global=nlumos)
904 66 : CALL cp_fm_create(unoccupied_orbs(ispin), fm_struct_tmp, name="lumos")
905 66 : CALL cp_fm_struct_release(fm_struct_tmp)
906 66 : CALL cp_fm_init_random(unoccupied_orbs(ispin), nlumos)
907 :
908 : ! the full_all preconditioner makes not much sense for lumos search
909 66 : NULLIFY (local_preconditioner)
910 66 : IF (ASSOCIATED(scf_env%ot_preconditioner)) THEN
911 26 : local_preconditioner => scf_env%ot_preconditioner(1)%preconditioner
912 : ! this one can for sure not be right (as it has to match a given C0)
913 26 : IF (local_preconditioner%in_use == ot_precond_full_all) THEN
914 4 : NULLIFY (local_preconditioner)
915 : END IF
916 : END IF
917 :
918 : ! ** If we do ADMM, we add have to modify the kohn-sham matrix
919 66 : IF (dft_control%do_admm) THEN
920 0 : CALL admm_correct_for_eigenvalues(ispin, admm_env, ks_rmpv(ispin)%matrix)
921 : END IF
922 :
923 : CALL ot_eigensolver(matrix_h=ks_rmpv(ispin)%matrix, matrix_s=matrix_s(1)%matrix, &
924 : matrix_c_fm=unoccupied_orbs(ispin), &
925 : matrix_orthogonal_space_fm=mo_coeff, &
926 : eps_gradient=scf_control%eps_lumos, &
927 : preconditioner=local_preconditioner, &
928 : iter_max=scf_control%max_iter_lumos, &
929 66 : size_ortho_space=nmo)
930 :
931 : CALL calculate_subspace_eigenvalues(unoccupied_orbs(ispin), ks_rmpv(ispin)%matrix, &
932 : unoccupied_evals(ispin)%array, scr=output_unit, &
933 66 : ionode=output_unit > 0)
934 :
935 : ! ** If we do ADMM, we restore the original kohn-sham matrix
936 178 : IF (dft_control%do_admm) THEN
937 0 : CALL admm_uncorrect_for_eigenvalues(ispin, admm_env, ks_rmpv(ispin)%matrix)
938 : END IF
939 :
940 : END DO
941 :
942 46 : CALL timestop(handle)
943 :
944 46 : END SUBROUTINE make_lumo_gpw
945 : ! **************************************************************************************************
946 : !> \brief Computes and Prints Atomic Charges with several methods
947 : !> \param input ...
948 : !> \param logger ...
949 : !> \param qs_env the qs_env in which the qs_env lives
950 : ! **************************************************************************************************
951 9591 : SUBROUTINE qs_scf_post_charges(input, logger, qs_env)
952 : TYPE(section_vals_type), POINTER :: input
953 : TYPE(cp_logger_type), POINTER :: logger
954 : TYPE(qs_environment_type), POINTER :: qs_env
955 :
956 : CHARACTER(len=*), PARAMETER :: routineN = 'qs_scf_post_charges'
957 :
958 : INTEGER :: handle, print_level, unit_nr
959 : LOGICAL :: do_kpoints, print_it
960 : TYPE(section_vals_type), POINTER :: density_fit_section, print_key
961 :
962 9591 : CALL timeset(routineN, handle)
963 :
964 9591 : CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints)
965 :
966 : ! Mulliken charges require no further computation and are printed from write_mo_free_results
967 :
968 : ! Compute the Lowdin charges
969 9591 : print_key => section_vals_get_subs_vals(input, "DFT%PRINT%LOWDIN")
970 9591 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
971 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%LOWDIN", extension=".lowdin", &
972 82 : log_filename=.FALSE.)
973 82 : print_level = 1
974 82 : CALL section_vals_val_get(print_key, "PRINT_GOP", l_val=print_it)
975 82 : IF (print_it) print_level = 2
976 82 : CALL section_vals_val_get(print_key, "PRINT_ALL", l_val=print_it)
977 82 : IF (print_it) print_level = 3
978 82 : IF (do_kpoints) THEN
979 2 : CPWARN("Lowdin charges not implemented for k-point calculations!")
980 : ELSE
981 80 : CALL lowdin_population_analysis(qs_env, unit_nr, print_level)
982 : END IF
983 82 : CALL cp_print_key_finished_output(unit_nr, logger, input, "DFT%PRINT%LOWDIN")
984 : END IF
985 :
986 : ! Compute the RESP charges
987 9591 : CALL resp_fit(qs_env)
988 :
989 : ! Compute the Density Derived Atomic Point charges with the Bloechl scheme
990 9591 : print_key => section_vals_get_subs_vals(input, "PROPERTIES%FIT_CHARGE")
991 9591 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
992 : unit_nr = cp_print_key_unit_nr(logger, input, "PROPERTIES%FIT_CHARGE", extension=".Fitcharge", &
993 102 : log_filename=.FALSE.)
994 102 : density_fit_section => section_vals_get_subs_vals(input, "DFT%DENSITY_FITTING")
995 102 : CALL get_ddapc(qs_env, .FALSE., density_fit_section, iwc=unit_nr)
996 102 : CALL cp_print_key_finished_output(unit_nr, logger, input, "PROPERTIES%FIT_CHARGE")
997 : END IF
998 :
999 9591 : CALL timestop(handle)
1000 :
1001 9591 : END SUBROUTINE qs_scf_post_charges
1002 :
1003 : ! **************************************************************************************************
1004 : !> \brief Computes and prints the Cube Files for MO
1005 : !> \param input ...
1006 : !> \param dft_section ...
1007 : !> \param dft_control ...
1008 : !> \param logger ...
1009 : !> \param qs_env the qs_env in which the qs_env lives
1010 : !> \param mo_coeff ...
1011 : !> \param wf_g ...
1012 : !> \param wf_r ...
1013 : !> \param particles ...
1014 : !> \param homo ...
1015 : !> \param ispin ...
1016 : ! **************************************************************************************************
1017 142 : SUBROUTINE qs_scf_post_occ_cubes(input, dft_section, dft_control, logger, qs_env, &
1018 : mo_coeff, wf_g, wf_r, particles, homo, ispin)
1019 : TYPE(section_vals_type), POINTER :: input, dft_section
1020 : TYPE(dft_control_type), POINTER :: dft_control
1021 : TYPE(cp_logger_type), POINTER :: logger
1022 : TYPE(qs_environment_type), POINTER :: qs_env
1023 : TYPE(cp_fm_type), INTENT(IN) :: mo_coeff
1024 : TYPE(pw_c1d_gs_type), INTENT(INOUT) :: wf_g
1025 : TYPE(pw_r3d_rs_type), INTENT(INOUT) :: wf_r
1026 : TYPE(particle_list_type), POINTER :: particles
1027 : INTEGER, INTENT(IN) :: homo, ispin
1028 :
1029 : CHARACTER(len=*), PARAMETER :: routineN = 'qs_scf_post_occ_cubes'
1030 :
1031 : CHARACTER(LEN=default_path_length) :: filename, my_pos_cube, title
1032 : INTEGER :: handle, i, ir, ivector, n_rep, nhomo, &
1033 : nlist, unit_nr
1034 142 : INTEGER, DIMENSION(:), POINTER :: list, list_index
1035 : LOGICAL :: append_cube, mpi_io
1036 142 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1037 : TYPE(cell_type), POINTER :: cell
1038 142 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1039 : TYPE(pw_env_type), POINTER :: pw_env
1040 142 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1041 :
1042 142 : CALL timeset(routineN, handle)
1043 :
1044 142 : NULLIFY (list_index)
1045 :
1046 : IF (BTEST(cp_print_key_should_output(logger%iter_info, dft_section, "PRINT%MO_CUBES") &
1047 142 : , cp_p_file) .AND. section_get_lval(dft_section, "PRINT%MO_CUBES%WRITE_CUBE")) THEN
1048 104 : nhomo = section_get_ival(dft_section, "PRINT%MO_CUBES%NHOMO")
1049 104 : append_cube = section_get_lval(dft_section, "PRINT%MO_CUBES%APPEND")
1050 104 : my_pos_cube = "REWIND"
1051 104 : IF (append_cube) THEN
1052 0 : my_pos_cube = "APPEND"
1053 : END IF
1054 104 : CALL section_vals_val_get(dft_section, "PRINT%MO_CUBES%HOMO_LIST", n_rep_val=n_rep)
1055 104 : IF (n_rep > 0) THEN ! write the cubes of the list
1056 0 : nlist = 0
1057 0 : DO ir = 1, n_rep
1058 0 : NULLIFY (list)
1059 : CALL section_vals_val_get(dft_section, "PRINT%MO_CUBES%HOMO_LIST", i_rep_val=ir, &
1060 0 : i_vals=list)
1061 0 : IF (ASSOCIATED(list)) THEN
1062 0 : CALL reallocate(list_index, 1, nlist + SIZE(list))
1063 0 : DO i = 1, SIZE(list)
1064 0 : list_index(i + nlist) = list(i)
1065 : END DO
1066 0 : nlist = nlist + SIZE(list)
1067 : END IF
1068 : END DO
1069 : ELSE
1070 :
1071 104 : IF (nhomo == -1) nhomo = homo
1072 104 : nlist = homo - MAX(1, homo - nhomo + 1) + 1
1073 312 : ALLOCATE (list_index(nlist))
1074 212 : DO i = 1, nlist
1075 212 : list_index(i) = MAX(1, homo - nhomo + 1) + i - 1
1076 : END DO
1077 : END IF
1078 212 : DO i = 1, nlist
1079 108 : ivector = list_index(i)
1080 : CALL get_qs_env(qs_env=qs_env, &
1081 : atomic_kind_set=atomic_kind_set, &
1082 : qs_kind_set=qs_kind_set, &
1083 : cell=cell, &
1084 : particle_set=particle_set, &
1085 108 : pw_env=pw_env)
1086 : CALL calculate_wavefunction(mo_coeff, ivector, wf_r, wf_g, atomic_kind_set, qs_kind_set, &
1087 108 : cell, dft_control, particle_set, pw_env)
1088 108 : WRITE (filename, '(a4,I5.5,a1,I1.1)') "WFN_", ivector, "_", ispin
1089 108 : mpi_io = .TRUE.
1090 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%MO_CUBES", extension=".cube", &
1091 : middle_name=TRIM(filename), file_position=my_pos_cube, log_filename=.FALSE., &
1092 108 : mpi_io=mpi_io)
1093 108 : WRITE (title, *) "WAVEFUNCTION ", ivector, " spin ", ispin, " i.e. HOMO - ", ivector - homo
1094 : CALL cp_pw_to_cube(wf_r, unit_nr, title, particles=particles, &
1095 108 : stride=section_get_ivals(dft_section, "PRINT%MO_CUBES%STRIDE"), mpi_io=mpi_io)
1096 212 : CALL cp_print_key_finished_output(unit_nr, logger, input, "DFT%PRINT%MO_CUBES", mpi_io=mpi_io)
1097 : END DO
1098 104 : IF (ASSOCIATED(list_index)) DEALLOCATE (list_index)
1099 : END IF
1100 :
1101 142 : CALL timestop(handle)
1102 :
1103 142 : END SUBROUTINE qs_scf_post_occ_cubes
1104 :
1105 : ! **************************************************************************************************
1106 : !> \brief Computes and prints the Cube Files for MO
1107 : !> \param input ...
1108 : !> \param dft_section ...
1109 : !> \param dft_control ...
1110 : !> \param logger ...
1111 : !> \param qs_env the qs_env in which the qs_env lives
1112 : !> \param unoccupied_orbs ...
1113 : !> \param wf_g ...
1114 : !> \param wf_r ...
1115 : !> \param particles ...
1116 : !> \param nlumos ...
1117 : !> \param homo ...
1118 : !> \param ispin ...
1119 : !> \param lumo ...
1120 : ! **************************************************************************************************
1121 158 : SUBROUTINE qs_scf_post_unocc_cubes(input, dft_section, dft_control, logger, qs_env, &
1122 : unoccupied_orbs, wf_g, wf_r, particles, nlumos, homo, ispin, lumo)
1123 :
1124 : TYPE(section_vals_type), POINTER :: input, dft_section
1125 : TYPE(dft_control_type), POINTER :: dft_control
1126 : TYPE(cp_logger_type), POINTER :: logger
1127 : TYPE(qs_environment_type), POINTER :: qs_env
1128 : TYPE(cp_fm_type), INTENT(IN) :: unoccupied_orbs
1129 : TYPE(pw_c1d_gs_type), INTENT(INOUT) :: wf_g
1130 : TYPE(pw_r3d_rs_type), INTENT(INOUT) :: wf_r
1131 : TYPE(particle_list_type), POINTER :: particles
1132 : INTEGER, INTENT(IN) :: nlumos, homo, ispin
1133 : INTEGER, INTENT(IN), OPTIONAL :: lumo
1134 :
1135 : CHARACTER(len=*), PARAMETER :: routineN = 'qs_scf_post_unocc_cubes'
1136 :
1137 : CHARACTER(LEN=default_path_length) :: filename, my_pos_cube, title
1138 : INTEGER :: handle, ifirst, index_mo, ivector, &
1139 : unit_nr
1140 : LOGICAL :: append_cube, mpi_io
1141 158 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1142 : TYPE(cell_type), POINTER :: cell
1143 158 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1144 : TYPE(pw_env_type), POINTER :: pw_env
1145 158 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1146 :
1147 158 : CALL timeset(routineN, handle)
1148 :
1149 : IF (BTEST(cp_print_key_should_output(logger%iter_info, dft_section, "PRINT%MO_CUBES"), cp_p_file) &
1150 158 : .AND. section_get_lval(dft_section, "PRINT%MO_CUBES%WRITE_CUBE")) THEN
1151 104 : NULLIFY (qs_kind_set, particle_set, pw_env, cell)
1152 104 : append_cube = section_get_lval(dft_section, "PRINT%MO_CUBES%APPEND")
1153 104 : my_pos_cube = "REWIND"
1154 104 : IF (append_cube) THEN
1155 0 : my_pos_cube = "APPEND"
1156 : END IF
1157 104 : ifirst = 1
1158 104 : IF (PRESENT(lumo)) ifirst = lumo
1159 242 : DO ivector = ifirst, ifirst + nlumos - 1
1160 : CALL get_qs_env(qs_env=qs_env, &
1161 : atomic_kind_set=atomic_kind_set, &
1162 : qs_kind_set=qs_kind_set, &
1163 : cell=cell, &
1164 : particle_set=particle_set, &
1165 138 : pw_env=pw_env)
1166 : CALL calculate_wavefunction(unoccupied_orbs, ivector, wf_r, wf_g, atomic_kind_set, &
1167 138 : qs_kind_set, cell, dft_control, particle_set, pw_env)
1168 :
1169 138 : IF (ifirst == 1) THEN
1170 130 : index_mo = homo + ivector
1171 : ELSE
1172 8 : index_mo = ivector
1173 : END IF
1174 138 : WRITE (filename, '(a4,I5.5,a1,I1.1)') "WFN_", index_mo, "_", ispin
1175 138 : mpi_io = .TRUE.
1176 :
1177 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%MO_CUBES", extension=".cube", &
1178 : middle_name=TRIM(filename), file_position=my_pos_cube, log_filename=.FALSE., &
1179 138 : mpi_io=mpi_io)
1180 138 : WRITE (title, *) "WAVEFUNCTION ", index_mo, " spin ", ispin, " i.e. LUMO + ", ifirst + ivector - 2
1181 : CALL cp_pw_to_cube(wf_r, unit_nr, title, particles=particles, &
1182 138 : stride=section_get_ivals(dft_section, "PRINT%MO_CUBES%STRIDE"), mpi_io=mpi_io)
1183 242 : CALL cp_print_key_finished_output(unit_nr, logger, input, "DFT%PRINT%MO_CUBES", mpi_io=mpi_io)
1184 : END DO
1185 : END IF
1186 :
1187 158 : CALL timestop(handle)
1188 :
1189 158 : END SUBROUTINE qs_scf_post_unocc_cubes
1190 :
1191 : ! **************************************************************************************************
1192 : !> \brief Computes and prints electric moments
1193 : !> \param input ...
1194 : !> \param logger ...
1195 : !> \param qs_env the qs_env in which the qs_env lives
1196 : !> \param output_unit ...
1197 : ! **************************************************************************************************
1198 10761 : SUBROUTINE qs_scf_post_moments(input, logger, qs_env, output_unit)
1199 : TYPE(section_vals_type), POINTER :: input
1200 : TYPE(cp_logger_type), POINTER :: logger
1201 : TYPE(qs_environment_type), POINTER :: qs_env
1202 : INTEGER, INTENT(IN) :: output_unit
1203 :
1204 : CHARACTER(len=*), PARAMETER :: routineN = 'qs_scf_post_moments'
1205 :
1206 : CHARACTER(LEN=default_path_length) :: filename
1207 : INTEGER :: handle, maxmom, reference, unit_nr
1208 : LOGICAL :: com_nl, do_kpoints, magnetic, periodic, &
1209 : second_ref_point, vel_reprs
1210 10761 : REAL(KIND=dp), DIMENSION(:), POINTER :: ref_point
1211 : TYPE(section_vals_type), POINTER :: print_key
1212 :
1213 10761 : CALL timeset(routineN, handle)
1214 :
1215 : print_key => section_vals_get_subs_vals(section_vals=input, &
1216 10761 : subsection_name="DFT%PRINT%MOMENTS")
1217 :
1218 10761 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
1219 :
1220 : maxmom = section_get_ival(section_vals=input, &
1221 1120 : keyword_name="DFT%PRINT%MOMENTS%MAX_MOMENT")
1222 : periodic = section_get_lval(section_vals=input, &
1223 1120 : keyword_name="DFT%PRINT%MOMENTS%PERIODIC")
1224 : reference = section_get_ival(section_vals=input, &
1225 1120 : keyword_name="DFT%PRINT%MOMENTS%REFERENCE")
1226 : magnetic = section_get_lval(section_vals=input, &
1227 1120 : keyword_name="DFT%PRINT%MOMENTS%MAGNETIC")
1228 : vel_reprs = section_get_lval(section_vals=input, &
1229 1120 : keyword_name="DFT%PRINT%MOMENTS%VEL_REPRS")
1230 : com_nl = section_get_lval(section_vals=input, &
1231 1120 : keyword_name="DFT%PRINT%MOMENTS%COM_NL")
1232 : second_ref_point = section_get_lval(section_vals=input, &
1233 1120 : keyword_name="DFT%PRINT%MOMENTS%SECOND_REFERENCE_POINT")
1234 :
1235 1120 : NULLIFY (ref_point)
1236 1120 : CALL section_vals_val_get(input, "DFT%PRINT%MOMENTS%REF_POINT", r_vals=ref_point)
1237 : unit_nr = cp_print_key_unit_nr(logger=logger, basis_section=input, &
1238 : print_key_path="DFT%PRINT%MOMENTS", extension=".dat", &
1239 1120 : middle_name="moments", log_filename=.FALSE.)
1240 :
1241 1120 : IF (output_unit > 0) THEN
1242 570 : IF (unit_nr /= output_unit) THEN
1243 33 : INQUIRE (UNIT=unit_nr, NAME=filename)
1244 : WRITE (UNIT=output_unit, FMT="(/,T2,A,2(/,T3,A),/)") &
1245 33 : "MOMENTS", "The electric/magnetic moments are written to file:", &
1246 66 : TRIM(filename)
1247 : ELSE
1248 537 : WRITE (UNIT=output_unit, FMT="(/,T2,A)") "ELECTRIC/MAGNETIC MOMENTS"
1249 : END IF
1250 : END IF
1251 :
1252 1120 : CALL get_qs_env(qs_env, do_kpoints=do_kpoints)
1253 :
1254 1120 : IF (do_kpoints) THEN
1255 2 : CPWARN("Moments not implemented for k-point calculations!")
1256 : ELSE
1257 1118 : IF (periodic) THEN
1258 340 : CALL qs_moment_berry_phase(qs_env, magnetic, maxmom, reference, ref_point, unit_nr)
1259 : ELSE
1260 778 : CALL qs_moment_locop(qs_env, magnetic, maxmom, reference, ref_point, unit_nr, vel_reprs, com_nl)
1261 : END IF
1262 : END IF
1263 :
1264 : CALL cp_print_key_finished_output(unit_nr=unit_nr, logger=logger, &
1265 1120 : basis_section=input, print_key_path="DFT%PRINT%MOMENTS")
1266 :
1267 1120 : IF (second_ref_point) THEN
1268 : reference = section_get_ival(section_vals=input, &
1269 0 : keyword_name="DFT%PRINT%MOMENTS%REFERENCE_2")
1270 :
1271 0 : NULLIFY (ref_point)
1272 0 : CALL section_vals_val_get(input, "DFT%PRINT%MOMENTS%REF_POINT_2", r_vals=ref_point)
1273 : unit_nr = cp_print_key_unit_nr(logger=logger, basis_section=input, &
1274 : print_key_path="DFT%PRINT%MOMENTS", extension=".dat", &
1275 0 : middle_name="moments_refpoint_2", log_filename=.FALSE.)
1276 :
1277 0 : IF (output_unit > 0) THEN
1278 0 : IF (unit_nr /= output_unit) THEN
1279 0 : INQUIRE (UNIT=unit_nr, NAME=filename)
1280 : WRITE (UNIT=output_unit, FMT="(/,T2,A,2(/,T3,A),/)") &
1281 0 : "MOMENTS", "The electric/magnetic moments for the second reference point are written to file:", &
1282 0 : TRIM(filename)
1283 : ELSE
1284 0 : WRITE (UNIT=output_unit, FMT="(/,T2,A)") "ELECTRIC/MAGNETIC MOMENTS"
1285 : END IF
1286 : END IF
1287 0 : IF (do_kpoints) THEN
1288 0 : CPWARN("Moments not implemented for k-point calculations!")
1289 : ELSE
1290 0 : IF (periodic) THEN
1291 0 : CALL qs_moment_berry_phase(qs_env, magnetic, maxmom, reference, ref_point, unit_nr)
1292 : ELSE
1293 0 : CALL qs_moment_locop(qs_env, magnetic, maxmom, reference, ref_point, unit_nr, vel_reprs, com_nl)
1294 : END IF
1295 : END IF
1296 : CALL cp_print_key_finished_output(unit_nr=unit_nr, logger=logger, &
1297 0 : basis_section=input, print_key_path="DFT%PRINT%MOMENTS")
1298 : END IF
1299 :
1300 : END IF
1301 :
1302 10761 : CALL timestop(handle)
1303 :
1304 10761 : END SUBROUTINE qs_scf_post_moments
1305 :
1306 : ! **************************************************************************************************
1307 : !> \brief Computes and prints the X-ray diffraction spectrum.
1308 : !> \param input ...
1309 : !> \param dft_section ...
1310 : !> \param logger ...
1311 : !> \param qs_env the qs_env in which the qs_env lives
1312 : !> \param output_unit ...
1313 : ! **************************************************************************************************
1314 9591 : SUBROUTINE qs_scf_post_xray(input, dft_section, logger, qs_env, output_unit)
1315 :
1316 : TYPE(section_vals_type), POINTER :: input, dft_section
1317 : TYPE(cp_logger_type), POINTER :: logger
1318 : TYPE(qs_environment_type), POINTER :: qs_env
1319 : INTEGER, INTENT(IN) :: output_unit
1320 :
1321 : CHARACTER(LEN=*), PARAMETER :: routineN = 'qs_scf_post_xray'
1322 :
1323 : CHARACTER(LEN=default_path_length) :: filename
1324 : INTEGER :: handle, unit_nr
1325 : REAL(KIND=dp) :: q_max
1326 : TYPE(section_vals_type), POINTER :: print_key
1327 :
1328 9591 : CALL timeset(routineN, handle)
1329 :
1330 : print_key => section_vals_get_subs_vals(section_vals=input, &
1331 9591 : subsection_name="DFT%PRINT%XRAY_DIFFRACTION_SPECTRUM")
1332 :
1333 9591 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
1334 : q_max = section_get_rval(section_vals=dft_section, &
1335 30 : keyword_name="PRINT%XRAY_DIFFRACTION_SPECTRUM%Q_MAX")
1336 : unit_nr = cp_print_key_unit_nr(logger=logger, &
1337 : basis_section=input, &
1338 : print_key_path="DFT%PRINT%XRAY_DIFFRACTION_SPECTRUM", &
1339 : extension=".dat", &
1340 : middle_name="xrd", &
1341 30 : log_filename=.FALSE.)
1342 30 : IF (output_unit > 0) THEN
1343 15 : INQUIRE (UNIT=unit_nr, NAME=filename)
1344 : WRITE (UNIT=output_unit, FMT="(/,/,T2,A)") &
1345 15 : "X-RAY DIFFRACTION SPECTRUM"
1346 15 : IF (unit_nr /= output_unit) THEN
1347 : WRITE (UNIT=output_unit, FMT="(/,T3,A,/,/,T3,A,/)") &
1348 14 : "The coherent X-ray diffraction spectrum is written to the file:", &
1349 28 : TRIM(filename)
1350 : END IF
1351 : END IF
1352 : CALL xray_diffraction_spectrum(qs_env=qs_env, &
1353 : unit_number=unit_nr, &
1354 30 : q_max=q_max)
1355 : CALL cp_print_key_finished_output(unit_nr=unit_nr, &
1356 : logger=logger, &
1357 : basis_section=input, &
1358 30 : print_key_path="DFT%PRINT%XRAY_DIFFRACTION_SPECTRUM")
1359 : END IF
1360 :
1361 9591 : CALL timestop(handle)
1362 :
1363 9591 : END SUBROUTINE qs_scf_post_xray
1364 :
1365 : ! **************************************************************************************************
1366 : !> \brief Computes and prints Electric Field Gradient
1367 : !> \param input ...
1368 : !> \param logger ...
1369 : !> \param qs_env the qs_env in which the qs_env lives
1370 : ! **************************************************************************************************
1371 9591 : SUBROUTINE qs_scf_post_efg(input, logger, qs_env)
1372 : TYPE(section_vals_type), POINTER :: input
1373 : TYPE(cp_logger_type), POINTER :: logger
1374 : TYPE(qs_environment_type), POINTER :: qs_env
1375 :
1376 : CHARACTER(len=*), PARAMETER :: routineN = 'qs_scf_post_efg'
1377 :
1378 : INTEGER :: handle
1379 : TYPE(section_vals_type), POINTER :: print_key
1380 :
1381 9591 : CALL timeset(routineN, handle)
1382 :
1383 : print_key => section_vals_get_subs_vals(section_vals=input, &
1384 9591 : subsection_name="DFT%PRINT%ELECTRIC_FIELD_GRADIENT")
1385 9591 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), &
1386 : cp_p_file)) THEN
1387 30 : CALL qs_efg_calc(qs_env=qs_env)
1388 : END IF
1389 :
1390 9591 : CALL timestop(handle)
1391 :
1392 9591 : END SUBROUTINE qs_scf_post_efg
1393 :
1394 : ! **************************************************************************************************
1395 : !> \brief Computes the Electron Transfer Coupling matrix element
1396 : !> \param input ...
1397 : !> \param qs_env the qs_env in which the qs_env lives
1398 : !> \param dft_control ...
1399 : ! **************************************************************************************************
1400 19182 : SUBROUTINE qs_scf_post_et(input, qs_env, dft_control)
1401 : TYPE(section_vals_type), POINTER :: input
1402 : TYPE(qs_environment_type), POINTER :: qs_env
1403 : TYPE(dft_control_type), POINTER :: dft_control
1404 :
1405 : CHARACTER(len=*), PARAMETER :: routineN = 'qs_scf_post_et'
1406 :
1407 : INTEGER :: handle, ispin
1408 : LOGICAL :: do_et
1409 9591 : TYPE(cp_fm_type), DIMENSION(:), POINTER :: my_mos
1410 : TYPE(section_vals_type), POINTER :: et_section
1411 :
1412 9591 : CALL timeset(routineN, handle)
1413 :
1414 : do_et = .FALSE.
1415 9591 : et_section => section_vals_get_subs_vals(input, "PROPERTIES%ET_COUPLING")
1416 9591 : CALL section_vals_get(et_section, explicit=do_et)
1417 9591 : IF (do_et) THEN
1418 10 : IF (qs_env%et_coupling%first_run) THEN
1419 10 : NULLIFY (my_mos)
1420 50 : ALLOCATE (my_mos(dft_control%nspins))
1421 50 : ALLOCATE (qs_env%et_coupling%et_mo_coeff(dft_control%nspins))
1422 30 : DO ispin = 1, dft_control%nspins
1423 : CALL cp_fm_create(matrix=my_mos(ispin), &
1424 : matrix_struct=qs_env%mos(ispin)%mo_coeff%matrix_struct, &
1425 20 : name="FIRST_RUN_COEFF"//TRIM(ADJUSTL(cp_to_string(ispin)))//"MATRIX")
1426 : CALL cp_fm_to_fm(qs_env%mos(ispin)%mo_coeff, &
1427 30 : my_mos(ispin))
1428 : END DO
1429 10 : CALL set_et_coupling_type(qs_env%et_coupling, et_mo_coeff=my_mos)
1430 10 : DEALLOCATE (my_mos)
1431 : END IF
1432 : END IF
1433 :
1434 9591 : CALL timestop(handle)
1435 :
1436 9591 : END SUBROUTINE qs_scf_post_et
1437 :
1438 : ! **************************************************************************************************
1439 : !> \brief compute the electron localization function
1440 : !>
1441 : !> \param input ...
1442 : !> \param logger ...
1443 : !> \param qs_env ...
1444 : !> \par History
1445 : !> 2012-07 Created [MI]
1446 : ! **************************************************************************************************
1447 9591 : SUBROUTINE qs_scf_post_elf(input, logger, qs_env)
1448 : TYPE(section_vals_type), POINTER :: input
1449 : TYPE(cp_logger_type), POINTER :: logger
1450 : TYPE(qs_environment_type), POINTER :: qs_env
1451 :
1452 : CHARACTER(len=*), PARAMETER :: routineN = 'qs_scf_post_elf'
1453 :
1454 : CHARACTER(LEN=default_path_length) :: filename, mpi_filename, my_pos_cube, &
1455 : title
1456 : INTEGER :: handle, ispin, output_unit, unit_nr
1457 : LOGICAL :: append_cube, gapw, mpi_io
1458 : REAL(dp) :: rho_cutoff
1459 : TYPE(dft_control_type), POINTER :: dft_control
1460 : TYPE(particle_list_type), POINTER :: particles
1461 : TYPE(pw_env_type), POINTER :: pw_env
1462 9591 : TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: pw_pools
1463 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1464 9591 : TYPE(pw_r3d_rs_type), ALLOCATABLE, DIMENSION(:) :: elf_r
1465 : TYPE(qs_subsys_type), POINTER :: subsys
1466 : TYPE(section_vals_type), POINTER :: elf_section
1467 :
1468 9591 : CALL timeset(routineN, handle)
1469 9591 : output_unit = cp_logger_get_default_io_unit(logger)
1470 :
1471 9591 : elf_section => section_vals_get_subs_vals(input, "DFT%PRINT%ELF_CUBE")
1472 9591 : IF (BTEST(cp_print_key_should_output(logger%iter_info, input, &
1473 : "DFT%PRINT%ELF_CUBE"), cp_p_file)) THEN
1474 :
1475 80 : NULLIFY (dft_control, pw_env, auxbas_pw_pool, pw_pools, particles, subsys)
1476 80 : CALL get_qs_env(qs_env, dft_control=dft_control, pw_env=pw_env, subsys=subsys)
1477 80 : CALL qs_subsys_get(subsys, particles=particles)
1478 :
1479 80 : gapw = dft_control%qs_control%gapw
1480 80 : IF (.NOT. gapw) THEN
1481 : ! allocate
1482 322 : ALLOCATE (elf_r(dft_control%nspins))
1483 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
1484 80 : pw_pools=pw_pools)
1485 162 : DO ispin = 1, dft_control%nspins
1486 82 : CALL auxbas_pw_pool%create_pw(elf_r(ispin))
1487 162 : CALL pw_zero(elf_r(ispin))
1488 : END DO
1489 :
1490 80 : IF (output_unit > 0) THEN
1491 : WRITE (UNIT=output_unit, FMT="(/,T15,A,/)") &
1492 40 : " ----- ELF is computed on the real space grid -----"
1493 : END IF
1494 80 : rho_cutoff = section_get_rval(elf_section, "density_cutoff")
1495 80 : CALL qs_elf_calc(qs_env, elf_r, rho_cutoff)
1496 :
1497 : ! write ELF into cube file
1498 80 : append_cube = section_get_lval(elf_section, "APPEND")
1499 80 : my_pos_cube = "REWIND"
1500 80 : IF (append_cube) THEN
1501 0 : my_pos_cube = "APPEND"
1502 : END IF
1503 :
1504 162 : DO ispin = 1, dft_control%nspins
1505 82 : WRITE (filename, '(a5,I1.1)') "ELF_S", ispin
1506 82 : WRITE (title, *) "ELF spin ", ispin
1507 82 : mpi_io = .TRUE.
1508 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%ELF_CUBE", extension=".cube", &
1509 : middle_name=TRIM(filename), file_position=my_pos_cube, log_filename=.FALSE., &
1510 82 : mpi_io=mpi_io, fout=mpi_filename)
1511 82 : IF (output_unit > 0) THEN
1512 41 : IF (.NOT. mpi_io) THEN
1513 0 : INQUIRE (UNIT=unit_nr, NAME=filename)
1514 : ELSE
1515 41 : filename = mpi_filename
1516 : END IF
1517 : WRITE (UNIT=output_unit, FMT="(/,T2,A,/,/,T2,A)") &
1518 41 : "ELF is written in cube file format to the file:", &
1519 82 : TRIM(filename)
1520 : END IF
1521 :
1522 : CALL cp_pw_to_cube(elf_r(ispin), unit_nr, title, particles=particles, &
1523 82 : stride=section_get_ivals(elf_section, "STRIDE"), mpi_io=mpi_io)
1524 82 : CALL cp_print_key_finished_output(unit_nr, logger, input, "DFT%PRINT%ELF_CUBE", mpi_io=mpi_io)
1525 :
1526 162 : CALL auxbas_pw_pool%give_back_pw(elf_r(ispin))
1527 : END DO
1528 :
1529 : ! deallocate
1530 80 : DEALLOCATE (elf_r)
1531 :
1532 : ELSE
1533 : ! not implemented
1534 0 : CPWARN("ELF not implemented for GAPW calculations!!")
1535 :
1536 : END IF
1537 :
1538 : END IF ! print key
1539 :
1540 9591 : CALL timestop(handle)
1541 :
1542 19182 : END SUBROUTINE qs_scf_post_elf
1543 :
1544 : ! **************************************************************************************************
1545 : !> \brief computes the condition number of the overlap matrix and
1546 : !> prints the value of the total energy. This is needed
1547 : !> for BASIS_MOLOPT optimizations
1548 : !> \param input ...
1549 : !> \param logger ...
1550 : !> \param qs_env the qs_env in which the qs_env lives
1551 : !> \par History
1552 : !> 2007-07 Created [Joost VandeVondele]
1553 : ! **************************************************************************************************
1554 9591 : SUBROUTINE qs_scf_post_molopt(input, logger, qs_env)
1555 : TYPE(section_vals_type), POINTER :: input
1556 : TYPE(cp_logger_type), POINTER :: logger
1557 : TYPE(qs_environment_type), POINTER :: qs_env
1558 :
1559 : CHARACTER(len=*), PARAMETER :: routineN = 'qs_scf_post_molopt'
1560 :
1561 : INTEGER :: handle, nao, unit_nr
1562 : REAL(KIND=dp) :: S_cond_number
1563 9591 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: eigenvalues
1564 : TYPE(cp_fm_struct_type), POINTER :: ao_ao_fmstruct
1565 : TYPE(cp_fm_type) :: fm_s, fm_work
1566 : TYPE(cp_fm_type), POINTER :: mo_coeff
1567 9591 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
1568 9591 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
1569 : TYPE(qs_energy_type), POINTER :: energy
1570 : TYPE(section_vals_type), POINTER :: print_key
1571 :
1572 9591 : CALL timeset(routineN, handle)
1573 :
1574 : print_key => section_vals_get_subs_vals(section_vals=input, &
1575 9591 : subsection_name="DFT%PRINT%BASIS_MOLOPT_QUANTITIES")
1576 9591 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), &
1577 : cp_p_file)) THEN
1578 :
1579 28 : CALL get_qs_env(qs_env, energy=energy, matrix_s=matrix_s, mos=mos)
1580 :
1581 : ! set up the two needed full matrices, using mo_coeff as a template
1582 28 : CALL get_mo_set(mo_set=mos(1), mo_coeff=mo_coeff, nao=nao)
1583 : CALL cp_fm_struct_create(fmstruct=ao_ao_fmstruct, &
1584 : nrow_global=nao, ncol_global=nao, &
1585 28 : template_fmstruct=mo_coeff%matrix_struct)
1586 : CALL cp_fm_create(fm_s, matrix_struct=ao_ao_fmstruct, &
1587 28 : name="fm_s")
1588 : CALL cp_fm_create(fm_work, matrix_struct=ao_ao_fmstruct, &
1589 28 : name="fm_work")
1590 28 : CALL cp_fm_struct_release(ao_ao_fmstruct)
1591 84 : ALLOCATE (eigenvalues(nao))
1592 :
1593 28 : CALL copy_dbcsr_to_fm(matrix_s(1)%matrix, fm_s)
1594 28 : CALL choose_eigv_solver(fm_s, fm_work, eigenvalues)
1595 :
1596 28 : CALL cp_fm_release(fm_s)
1597 28 : CALL cp_fm_release(fm_work)
1598 :
1599 1048 : S_cond_number = MAXVAL(ABS(eigenvalues))/MAX(MINVAL(ABS(eigenvalues)), EPSILON(0.0_dp))
1600 :
1601 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%BASIS_MOLOPT_QUANTITIES", &
1602 28 : extension=".molopt")
1603 :
1604 28 : IF (unit_nr > 0) THEN
1605 : ! please keep this format fixed, needs to be grepable for molopt
1606 : ! optimizations
1607 14 : WRITE (unit_nr, '(T2,A28,2A25)') "", "Tot. Ener.", "S Cond. Numb."
1608 14 : WRITE (unit_nr, '(T2,A28,2E25.17)') "BASIS_MOLOPT_QUANTITIES", energy%total, S_cond_number
1609 : END IF
1610 :
1611 : CALL cp_print_key_finished_output(unit_nr, logger, input, &
1612 84 : "DFT%PRINT%BASIS_MOLOPT_QUANTITIES")
1613 :
1614 : END IF
1615 :
1616 9591 : CALL timestop(handle)
1617 :
1618 19182 : END SUBROUTINE qs_scf_post_molopt
1619 :
1620 : ! **************************************************************************************************
1621 : !> \brief Dumps EPR
1622 : !> \param input ...
1623 : !> \param logger ...
1624 : !> \param qs_env the qs_env in which the qs_env lives
1625 : ! **************************************************************************************************
1626 9591 : SUBROUTINE qs_scf_post_epr(input, logger, qs_env)
1627 : TYPE(section_vals_type), POINTER :: input
1628 : TYPE(cp_logger_type), POINTER :: logger
1629 : TYPE(qs_environment_type), POINTER :: qs_env
1630 :
1631 : CHARACTER(len=*), PARAMETER :: routineN = 'qs_scf_post_epr'
1632 :
1633 : INTEGER :: handle
1634 : TYPE(section_vals_type), POINTER :: print_key
1635 :
1636 9591 : CALL timeset(routineN, handle)
1637 :
1638 : print_key => section_vals_get_subs_vals(section_vals=input, &
1639 9591 : subsection_name="DFT%PRINT%HYPERFINE_COUPLING_TENSOR")
1640 9591 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), &
1641 : cp_p_file)) THEN
1642 30 : CALL qs_epr_hyp_calc(qs_env=qs_env)
1643 : END IF
1644 :
1645 9591 : CALL timestop(handle)
1646 :
1647 9591 : END SUBROUTINE qs_scf_post_epr
1648 :
1649 : ! **************************************************************************************************
1650 : !> \brief Interface routine to trigger writing of results available from normal
1651 : !> SCF. Can write MO-dependent and MO free results (needed for call from
1652 : !> the linear scaling code)
1653 : !> \param qs_env the qs_env in which the qs_env lives
1654 : !> \param scf_env ...
1655 : ! **************************************************************************************************
1656 9591 : SUBROUTINE write_available_results(qs_env, scf_env)
1657 : TYPE(qs_environment_type), POINTER :: qs_env
1658 : TYPE(qs_scf_env_type), OPTIONAL, POINTER :: scf_env
1659 :
1660 : CHARACTER(len=*), PARAMETER :: routineN = 'write_available_results'
1661 :
1662 : INTEGER :: handle
1663 :
1664 9591 : CALL timeset(routineN, handle)
1665 :
1666 : ! those properties that require MOs (not suitable density matrix based methods)
1667 9591 : CALL write_mo_dependent_results(qs_env, scf_env)
1668 :
1669 : ! those that depend only on the density matrix, they should be linear scaling in their implementation
1670 9591 : CALL write_mo_free_results(qs_env)
1671 :
1672 9591 : CALL timestop(handle)
1673 :
1674 9591 : END SUBROUTINE write_available_results
1675 :
1676 : ! **************************************************************************************************
1677 : !> \brief Write QS results available if MO's are present (if switched on through the print_keys)
1678 : !> Writes only MO dependent results. Split is necessary as ls_scf does not
1679 : !> provide MO's
1680 : !> \param qs_env the qs_env in which the qs_env lives
1681 : !> \param scf_env ...
1682 : ! **************************************************************************************************
1683 9903 : SUBROUTINE write_mo_dependent_results(qs_env, scf_env)
1684 : TYPE(qs_environment_type), POINTER :: qs_env
1685 : TYPE(qs_scf_env_type), OPTIONAL, POINTER :: scf_env
1686 :
1687 : CHARACTER(len=*), PARAMETER :: routineN = 'write_mo_dependent_results'
1688 :
1689 : INTEGER :: handle, homo, ispin, nmo, output_unit
1690 : LOGICAL :: all_equal, do_kpoints
1691 : REAL(KIND=dp) :: maxocc, s_square, s_square_ideal, &
1692 : total_abs_spin_dens
1693 9903 : REAL(KIND=dp), DIMENSION(:), POINTER :: mo_eigenvalues, occupation_numbers
1694 : TYPE(admm_type), POINTER :: admm_env
1695 9903 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1696 : TYPE(cell_type), POINTER :: cell
1697 : TYPE(cp_fm_type), POINTER :: mo_coeff
1698 : TYPE(cp_logger_type), POINTER :: logger
1699 9903 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_rmpv, matrix_s
1700 : TYPE(dbcsr_type), POINTER :: mo_coeff_deriv
1701 : TYPE(dft_control_type), POINTER :: dft_control
1702 : TYPE(kpoint_type), POINTER :: kpoints
1703 9903 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
1704 9903 : TYPE(molecule_type), POINTER :: molecule_set(:)
1705 : TYPE(particle_list_type), POINTER :: particles
1706 9903 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1707 : TYPE(pw_env_type), POINTER :: pw_env
1708 9903 : TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: pw_pools
1709 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1710 : TYPE(pw_r3d_rs_type) :: wf_r
1711 9903 : TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r
1712 : TYPE(qs_energy_type), POINTER :: energy
1713 9903 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1714 : TYPE(qs_rho_type), POINTER :: rho
1715 : TYPE(qs_subsys_type), POINTER :: subsys
1716 : TYPE(scf_control_type), POINTER :: scf_control
1717 : TYPE(section_vals_type), POINTER :: dft_section, input, sprint_section
1718 :
1719 9903 : CALL timeset(routineN, handle)
1720 :
1721 9903 : NULLIFY (cell, dft_control, pw_env, auxbas_pw_pool, pw_pools, mo_coeff, &
1722 9903 : mo_coeff_deriv, mo_eigenvalues, mos, atomic_kind_set, qs_kind_set, &
1723 9903 : particle_set, rho, ks_rmpv, matrix_s, scf_control, dft_section, &
1724 9903 : molecule_set, input, particles, subsys, rho_r)
1725 :
1726 9903 : logger => cp_get_default_logger()
1727 9903 : output_unit = cp_logger_get_default_io_unit(logger)
1728 :
1729 9903 : CPASSERT(ASSOCIATED(qs_env))
1730 : CALL get_qs_env(qs_env, &
1731 : dft_control=dft_control, &
1732 : molecule_set=molecule_set, &
1733 : atomic_kind_set=atomic_kind_set, &
1734 : particle_set=particle_set, &
1735 : qs_kind_set=qs_kind_set, &
1736 : admm_env=admm_env, &
1737 : scf_control=scf_control, &
1738 : input=input, &
1739 : cell=cell, &
1740 9903 : subsys=subsys)
1741 9903 : CALL qs_subsys_get(subsys, particles=particles)
1742 9903 : CALL get_qs_env(qs_env, rho=rho)
1743 9903 : CALL qs_rho_get(rho, rho_r=rho_r)
1744 :
1745 : ! k points
1746 9903 : CALL get_qs_env(qs_env, do_kpoints=do_kpoints)
1747 :
1748 : ! Write last MO information to output file if requested
1749 9903 : dft_section => section_vals_get_subs_vals(input, "DFT")
1750 9903 : IF (.NOT. qs_env%run_rtp) THEN
1751 9591 : CALL qs_scf_write_mos(qs_env, scf_env, final_mos=.TRUE.)
1752 9591 : IF (.NOT. do_kpoints) THEN
1753 9389 : CALL get_qs_env(qs_env, mos=mos, matrix_ks=ks_rmpv)
1754 9389 : CALL write_dm_binary_restart(mos, dft_section, ks_rmpv)
1755 9389 : sprint_section => section_vals_get_subs_vals(dft_section, "PRINT%MO_MOLDEN")
1756 9389 : CALL write_mos_molden(mos, qs_kind_set, particle_set, sprint_section)
1757 : ! Write Chargemol .wfx
1758 9389 : IF (BTEST(cp_print_key_should_output(logger%iter_info, &
1759 : dft_section, "PRINT%CHARGEMOL"), &
1760 : cp_p_file)) THEN
1761 2 : CALL write_wfx(qs_env, dft_section)
1762 : END IF
1763 : END IF
1764 :
1765 : ! DOS printout after the SCF cycle is completed
1766 9591 : IF (BTEST(cp_print_key_should_output(logger%iter_info, dft_section, "PRINT%DOS") &
1767 : , cp_p_file)) THEN
1768 42 : IF (do_kpoints) THEN
1769 2 : CALL get_qs_env(qs_env=qs_env, kpoints=kpoints)
1770 2 : CALL calculate_dos_kp(kpoints, qs_env, dft_section)
1771 : ELSE
1772 40 : CALL get_qs_env(qs_env, mos=mos)
1773 40 : CALL calculate_dos(mos, dft_section)
1774 : END IF
1775 : END IF
1776 :
1777 : ! Print the projected density of states (pDOS) for each atomic kind
1778 9591 : IF (BTEST(cp_print_key_should_output(logger%iter_info, dft_section, "PRINT%PDOS"), &
1779 : cp_p_file)) THEN
1780 46 : IF (do_kpoints) THEN
1781 0 : CPWARN("Projected density of states (pDOS) is not implemented for k points")
1782 : ELSE
1783 : CALL get_qs_env(qs_env, &
1784 : mos=mos, &
1785 46 : matrix_ks=ks_rmpv)
1786 92 : DO ispin = 1, dft_control%nspins
1787 : ! With ADMM, we have to modify the Kohn-Sham matrix
1788 46 : IF (dft_control%do_admm) THEN
1789 0 : CALL admm_correct_for_eigenvalues(ispin, admm_env, ks_rmpv(ispin)%matrix)
1790 : END IF
1791 46 : IF (PRESENT(scf_env)) THEN
1792 46 : IF (scf_env%method == ot_method_nr) THEN
1793 : CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, &
1794 8 : eigenvalues=mo_eigenvalues)
1795 8 : IF (ASSOCIATED(qs_env%mo_derivs)) THEN
1796 8 : mo_coeff_deriv => qs_env%mo_derivs(ispin)%matrix
1797 : ELSE
1798 0 : mo_coeff_deriv => NULL()
1799 : END IF
1800 : CALL calculate_subspace_eigenvalues(mo_coeff, ks_rmpv(ispin)%matrix, mo_eigenvalues, &
1801 : do_rotation=.TRUE., &
1802 8 : co_rotate_dbcsr=mo_coeff_deriv)
1803 8 : CALL set_mo_occupation(mo_set=mos(ispin))
1804 : END IF
1805 : END IF
1806 46 : IF (dft_control%nspins == 2) THEN
1807 : CALL calculate_projected_dos(mos(ispin), atomic_kind_set, &
1808 0 : qs_kind_set, particle_set, qs_env, dft_section, ispin=ispin)
1809 : ELSE
1810 : CALL calculate_projected_dos(mos(ispin), atomic_kind_set, &
1811 46 : qs_kind_set, particle_set, qs_env, dft_section)
1812 : END IF
1813 : ! With ADMM, we have to undo the modification of the Kohn-Sham matrix
1814 92 : IF (dft_control%do_admm) THEN
1815 0 : CALL admm_uncorrect_for_eigenvalues(ispin, admm_env, ks_rmpv(ispin)%matrix)
1816 : END IF
1817 : END DO
1818 : END IF
1819 : END IF
1820 : END IF
1821 :
1822 : ! Integrated absolute spin density and spin contamination ***
1823 9903 : IF (dft_control%nspins == 2) THEN
1824 1942 : CALL get_qs_env(qs_env, mos=mos)
1825 1942 : CALL get_qs_env(qs_env=qs_env, pw_env=pw_env)
1826 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
1827 1942 : pw_pools=pw_pools)
1828 1942 : CALL auxbas_pw_pool%create_pw(wf_r)
1829 1942 : CALL pw_copy(rho_r(1), wf_r)
1830 1942 : CALL pw_axpy(rho_r(2), wf_r, alpha=-1._dp)
1831 1942 : total_abs_spin_dens = pw_integrate_function(wf_r, oprt="ABS")
1832 1942 : IF (output_unit > 0) WRITE (UNIT=output_unit, FMT='(/,(T3,A,T61,F20.10))') &
1833 994 : "Integrated absolute spin density : ", total_abs_spin_dens
1834 1942 : CALL auxbas_pw_pool%give_back_pw(wf_r)
1835 : !
1836 : ! XXX Fix Me XXX
1837 : ! should be extended to the case where added MOs are present
1838 : ! should be extended to the k-point case
1839 : !
1840 1942 : IF (do_kpoints) THEN
1841 26 : CPWARN("Spin contamination estimate not implemented for k-points.")
1842 : ELSE
1843 1916 : all_equal = .TRUE.
1844 5748 : DO ispin = 1, dft_control%nspins
1845 : CALL get_mo_set(mo_set=mos(ispin), &
1846 : occupation_numbers=occupation_numbers, &
1847 : homo=homo, &
1848 : nmo=nmo, &
1849 3832 : maxocc=maxocc)
1850 5748 : IF (nmo > 0) THEN
1851 : all_equal = all_equal .AND. &
1852 : (ALL(occupation_numbers(1:homo) == maxocc) .AND. &
1853 22036 : ALL(occupation_numbers(homo + 1:nmo) == 0.0_dp))
1854 : END IF
1855 : END DO
1856 1916 : IF (.NOT. all_equal) THEN
1857 106 : IF (output_unit > 0) WRITE (UNIT=output_unit, FMT="(T3,A)") &
1858 53 : "WARNING: S**2 computation does not yet treat fractional occupied orbitals"
1859 : ELSE
1860 : CALL get_qs_env(qs_env=qs_env, &
1861 : matrix_s=matrix_s, &
1862 1810 : energy=energy)
1863 : CALL compute_s_square(mos=mos, matrix_s=matrix_s, s_square=s_square, &
1864 1810 : s_square_ideal=s_square_ideal)
1865 1810 : IF (output_unit > 0) WRITE (UNIT=output_unit, FMT='(T3,A,T51,2F15.6)') &
1866 928 : "Ideal and single determinant S**2 : ", s_square_ideal, s_square
1867 1810 : energy%s_square = s_square
1868 : END IF
1869 : END IF
1870 : END IF
1871 :
1872 9903 : CALL timestop(handle)
1873 :
1874 9903 : END SUBROUTINE write_mo_dependent_results
1875 :
1876 : ! **************************************************************************************************
1877 : !> \brief Write QS results always available (if switched on through the print_keys)
1878 : !> Can be called from ls_scf
1879 : !> \param qs_env the qs_env in which the qs_env lives
1880 : ! **************************************************************************************************
1881 10821 : SUBROUTINE write_mo_free_results(qs_env)
1882 : TYPE(qs_environment_type), POINTER :: qs_env
1883 :
1884 : CHARACTER(len=*), PARAMETER :: routineN = 'write_mo_free_results'
1885 : CHARACTER(len=1), DIMENSION(3), PARAMETER :: cdir = (/"x", "y", "z"/)
1886 :
1887 : CHARACTER(LEN=2) :: element_symbol
1888 : CHARACTER(LEN=default_path_length) :: filename, mpi_filename, my_pos_cube, &
1889 : my_pos_voro
1890 : CHARACTER(LEN=default_string_length) :: name, print_density
1891 : INTEGER :: after, handle, i, iat, id, ikind, img, iso, ispin, iw, l, n_rep_hf, natom, nd(3), &
1892 : ngto, niso, nkind, np, nr, output_unit, print_level, should_print_bqb, should_print_voro, &
1893 : unit_nr, unit_nr_voro
1894 : LOGICAL :: append_cube, append_voro, do_hfx, do_kpoints, mpi_io, omit_headers, print_it, &
1895 : rho_r_valid, voro_print_txt, write_ks, write_xc, xrd_interface
1896 : REAL(KIND=dp) :: norm_factor, q_max, rho_hard, rho_soft, &
1897 : rho_total, rho_total_rspace, udvol, &
1898 : volume
1899 10821 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: bfun
1900 10821 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: aedens, ccdens, ppdens
1901 : REAL(KIND=dp), DIMENSION(3) :: dr
1902 10821 : REAL(KIND=dp), DIMENSION(:), POINTER :: my_Q0
1903 10821 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1904 : TYPE(atomic_kind_type), POINTER :: atomic_kind
1905 : TYPE(cell_type), POINTER :: cell
1906 : TYPE(cp_logger_type), POINTER :: logger
1907 10821 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_hr
1908 10821 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: ks_rmpv, matrix_vxc, rho_ao
1909 : TYPE(dft_control_type), POINTER :: dft_control
1910 : TYPE(grid_atom_type), POINTER :: grid_atom
1911 : TYPE(iao_env_type) :: iao_env
1912 : TYPE(mp_para_env_type), POINTER :: para_env
1913 : TYPE(particle_list_type), POINTER :: particles
1914 10821 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1915 : TYPE(pw_c1d_gs_type) :: aux_g, rho_elec_gspace
1916 : TYPE(pw_c1d_gs_type), POINTER :: rho0_s_gs, rho_core
1917 : TYPE(pw_env_type), POINTER :: pw_env
1918 10821 : TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: pw_pools
1919 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1920 : TYPE(pw_r3d_rs_type) :: aux_r, rho_elec_rspace, wf_r
1921 10821 : TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r
1922 : TYPE(pw_r3d_rs_type), POINTER :: mb_rho, v_hartree_rspace, vee
1923 10821 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1924 : TYPE(qs_kind_type), POINTER :: qs_kind
1925 : TYPE(qs_rho_type), POINTER :: rho
1926 : TYPE(qs_subsys_type), POINTER :: subsys
1927 : TYPE(rho0_mpole_type), POINTER :: rho0_mpole
1928 10821 : TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho_atom_set
1929 : TYPE(rho_atom_type), POINTER :: rho_atom
1930 : TYPE(section_vals_type), POINTER :: dft_section, hfx_section, input, &
1931 : print_key, print_key_bqb, &
1932 : print_key_voro, xc_section
1933 :
1934 10821 : CALL timeset(routineN, handle)
1935 10821 : NULLIFY (cell, dft_control, pw_env, auxbas_pw_pool, pw_pools, hfx_section, &
1936 10821 : atomic_kind_set, qs_kind_set, particle_set, rho, ks_rmpv, rho_ao, rho_r, &
1937 10821 : dft_section, xc_section, input, particles, subsys, matrix_vxc, v_hartree_rspace, &
1938 10821 : vee)
1939 :
1940 10821 : logger => cp_get_default_logger()
1941 10821 : output_unit = cp_logger_get_default_io_unit(logger)
1942 :
1943 10821 : CPASSERT(ASSOCIATED(qs_env))
1944 : CALL get_qs_env(qs_env, &
1945 : atomic_kind_set=atomic_kind_set, &
1946 : qs_kind_set=qs_kind_set, &
1947 : particle_set=particle_set, &
1948 : cell=cell, &
1949 : para_env=para_env, &
1950 : dft_control=dft_control, &
1951 : input=input, &
1952 : do_kpoints=do_kpoints, &
1953 10821 : subsys=subsys)
1954 10821 : dft_section => section_vals_get_subs_vals(input, "DFT")
1955 10821 : CALL qs_subsys_get(subsys, particles=particles)
1956 :
1957 10821 : CALL get_qs_env(qs_env, rho=rho)
1958 10821 : CALL qs_rho_get(rho, rho_r=rho_r)
1959 :
1960 : ! Print the total density (electronic + core charge)
1961 10821 : IF (BTEST(cp_print_key_should_output(logger%iter_info, input, &
1962 : "DFT%PRINT%TOT_DENSITY_CUBE"), cp_p_file)) THEN
1963 82 : NULLIFY (rho_core, rho0_s_gs)
1964 82 : append_cube = section_get_lval(input, "DFT%PRINT%TOT_DENSITY_CUBE%APPEND")
1965 82 : my_pos_cube = "REWIND"
1966 82 : IF (append_cube) THEN
1967 0 : my_pos_cube = "APPEND"
1968 : END IF
1969 :
1970 : CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, rho_core=rho_core, &
1971 82 : rho0_s_gs=rho0_s_gs)
1972 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
1973 82 : pw_pools=pw_pools)
1974 82 : CALL auxbas_pw_pool%create_pw(wf_r)
1975 82 : IF (dft_control%qs_control%gapw) THEN
1976 0 : IF (dft_control%qs_control%gapw_control%nopaw_as_gpw) THEN
1977 0 : CALL pw_axpy(rho_core, rho0_s_gs)
1978 0 : CALL pw_transfer(rho0_s_gs, wf_r)
1979 0 : CALL pw_axpy(rho_core, rho0_s_gs, -1.0_dp)
1980 : ELSE
1981 0 : CALL pw_transfer(rho0_s_gs, wf_r)
1982 : END IF
1983 : ELSE
1984 82 : CALL pw_transfer(rho_core, wf_r)
1985 : END IF
1986 164 : DO ispin = 1, dft_control%nspins
1987 164 : CALL pw_axpy(rho_r(ispin), wf_r)
1988 : END DO
1989 82 : filename = "TOTAL_DENSITY"
1990 82 : mpi_io = .TRUE.
1991 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%TOT_DENSITY_CUBE", &
1992 : extension=".cube", middle_name=TRIM(filename), file_position=my_pos_cube, &
1993 82 : log_filename=.FALSE., mpi_io=mpi_io)
1994 : CALL cp_pw_to_cube(wf_r, unit_nr, "TOTAL DENSITY", &
1995 : particles=particles, &
1996 82 : stride=section_get_ivals(dft_section, "PRINT%TOT_DENSITY_CUBE%STRIDE"), mpi_io=mpi_io)
1997 : CALL cp_print_key_finished_output(unit_nr, logger, input, &
1998 82 : "DFT%PRINT%TOT_DENSITY_CUBE", mpi_io=mpi_io)
1999 82 : CALL auxbas_pw_pool%give_back_pw(wf_r)
2000 : END IF
2001 :
2002 : ! Write cube file with electron density
2003 10821 : IF (BTEST(cp_print_key_should_output(logger%iter_info, input, &
2004 : "DFT%PRINT%E_DENSITY_CUBE"), cp_p_file)) THEN
2005 : CALL section_vals_val_get(dft_section, &
2006 : keyword_name="PRINT%E_DENSITY_CUBE%DENSITY_INCLUDE", &
2007 150 : c_val=print_density)
2008 : print_density = TRIM(print_density)
2009 150 : append_cube = section_get_lval(input, "DFT%PRINT%E_DENSITY_CUBE%APPEND")
2010 150 : my_pos_cube = "REWIND"
2011 150 : IF (append_cube) THEN
2012 0 : my_pos_cube = "APPEND"
2013 : END IF
2014 : ! Write the info on core densities for the interface between cp2k and the XRD code
2015 : ! together with the valence density they are used to compute the form factor (Fourier transform)
2016 150 : xrd_interface = section_get_lval(input, "DFT%PRINT%E_DENSITY_CUBE%XRD_INTERFACE")
2017 150 : IF (xrd_interface) THEN
2018 : !cube file only contains soft density (GAPW)
2019 2 : IF (dft_control%qs_control%gapw) print_density = "SOFT_DENSITY"
2020 :
2021 2 : filename = "ELECTRON_DENSITY"
2022 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%E_DENSITY_CUBE", &
2023 : extension=".xrd", middle_name=TRIM(filename), &
2024 2 : file_position=my_pos_cube, log_filename=.FALSE.)
2025 2 : ngto = section_get_ival(input, "DFT%PRINT%E_DENSITY_CUBE%NGAUSS")
2026 2 : IF (output_unit > 0) THEN
2027 1 : INQUIRE (UNIT=unit_nr, NAME=filename)
2028 : WRITE (UNIT=output_unit, FMT="(/,T2,A,/,/,T2,A)") &
2029 1 : "The electron density (atomic part) is written to the file:", &
2030 2 : TRIM(filename)
2031 : END IF
2032 :
2033 2 : xc_section => section_vals_get_subs_vals(input, "DFT%XC")
2034 2 : nkind = SIZE(atomic_kind_set)
2035 2 : IF (unit_nr > 0) THEN
2036 1 : WRITE (unit_nr, *) "Atomic (core) densities"
2037 1 : WRITE (unit_nr, *) "Unit cell"
2038 1 : WRITE (unit_nr, FMT="(3F20.12)") cell%hmat(1, 1), cell%hmat(1, 2), cell%hmat(1, 3)
2039 1 : WRITE (unit_nr, FMT="(3F20.12)") cell%hmat(2, 1), cell%hmat(2, 2), cell%hmat(2, 3)
2040 1 : WRITE (unit_nr, FMT="(3F20.12)") cell%hmat(3, 1), cell%hmat(3, 2), cell%hmat(3, 3)
2041 1 : WRITE (unit_nr, *) "Atomic types"
2042 1 : WRITE (unit_nr, *) nkind
2043 : END IF
2044 : ! calculate atomic density and core density
2045 16 : ALLOCATE (ppdens(ngto, 2, nkind), aedens(ngto, 2, nkind), ccdens(ngto, 2, nkind))
2046 6 : DO ikind = 1, nkind
2047 4 : atomic_kind => atomic_kind_set(ikind)
2048 4 : qs_kind => qs_kind_set(ikind)
2049 4 : CALL get_atomic_kind(atomic_kind, name=name, element_symbol=element_symbol)
2050 : CALL calculate_atomic_density(ppdens(:, :, ikind), atomic_kind, qs_kind, ngto, &
2051 4 : iunit=output_unit, confine=.TRUE.)
2052 : CALL calculate_atomic_density(aedens(:, :, ikind), atomic_kind, qs_kind, ngto, &
2053 4 : iunit=output_unit, allelectron=.TRUE., confine=.TRUE.)
2054 52 : ccdens(:, 1, ikind) = aedens(:, 1, ikind)
2055 52 : ccdens(:, 2, ikind) = 0._dp
2056 : CALL project_function_a(ccdens(1:ngto, 2, ikind), ccdens(1:ngto, 1, ikind), &
2057 4 : ppdens(1:ngto, 2, ikind), ppdens(1:ngto, 1, ikind), 0)
2058 52 : ccdens(:, 2, ikind) = aedens(:, 2, ikind) - ccdens(:, 2, ikind)
2059 4 : IF (unit_nr > 0) THEN
2060 2 : WRITE (unit_nr, FMT="(I6,A10,A20)") ikind, TRIM(element_symbol), TRIM(name)
2061 2 : WRITE (unit_nr, FMT="(I6)") ngto
2062 2 : WRITE (unit_nr, *) " Total density"
2063 26 : WRITE (unit_nr, FMT="(2G24.12)") (aedens(i, 1, ikind), aedens(i, 2, ikind), i=1, ngto)
2064 2 : WRITE (unit_nr, *) " Core density"
2065 26 : WRITE (unit_nr, FMT="(2G24.12)") (ccdens(i, 1, ikind), ccdens(i, 2, ikind), i=1, ngto)
2066 : END IF
2067 6 : NULLIFY (atomic_kind)
2068 : END DO
2069 :
2070 2 : IF (dft_control%qs_control%gapw) THEN
2071 2 : CALL get_qs_env(qs_env=qs_env, rho_atom_set=rho_atom_set)
2072 :
2073 2 : IF (unit_nr > 0) THEN
2074 1 : WRITE (unit_nr, *) "Coordinates and GAPW density"
2075 : END IF
2076 2 : np = particles%n_els
2077 6 : DO iat = 1, np
2078 4 : CALL get_atomic_kind(particles%els(iat)%atomic_kind, kind_number=ikind)
2079 4 : CALL get_qs_kind(qs_kind_set(ikind), grid_atom=grid_atom)
2080 4 : rho_atom => rho_atom_set(iat)
2081 4 : IF (ASSOCIATED(rho_atom%rho_rad_h(1)%r_coef)) THEN
2082 2 : nr = SIZE(rho_atom%rho_rad_h(1)%r_coef, 1)
2083 2 : niso = SIZE(rho_atom%rho_rad_h(1)%r_coef, 2)
2084 : ELSE
2085 2 : nr = 0
2086 2 : niso = 0
2087 : END IF
2088 4 : CALL para_env%sum(nr)
2089 4 : CALL para_env%sum(niso)
2090 :
2091 16 : ALLOCATE (bfun(nr, niso))
2092 1840 : bfun = 0._dp
2093 8 : DO ispin = 1, dft_control%nspins
2094 8 : IF (ASSOCIATED(rho_atom%rho_rad_h(1)%r_coef)) THEN
2095 920 : bfun(:, :) = bfun + rho_atom%rho_rad_h(ispin)%r_coef - rho_atom%rho_rad_s(ispin)%r_coef
2096 : END IF
2097 : END DO
2098 4 : CALL para_env%sum(bfun)
2099 52 : ccdens(:, 1, ikind) = ppdens(:, 1, ikind)
2100 52 : ccdens(:, 2, ikind) = 0._dp
2101 4 : IF (unit_nr > 0) THEN
2102 8 : WRITE (unit_nr, '(I10,I5,3f12.6)') iat, ikind, particles%els(iat)%r
2103 : END IF
2104 40 : DO iso = 1, niso
2105 36 : l = indso(1, iso)
2106 36 : CALL project_function_b(ccdens(:, 2, ikind), ccdens(:, 1, ikind), bfun(:, iso), grid_atom, l)
2107 40 : IF (unit_nr > 0) THEN
2108 18 : WRITE (unit_nr, FMT="(3I6)") iso, l, ngto
2109 234 : WRITE (unit_nr, FMT="(2G24.12)") (ccdens(i, 1, ikind), ccdens(i, 2, ikind), i=1, ngto)
2110 : END IF
2111 : END DO
2112 10 : DEALLOCATE (bfun)
2113 : END DO
2114 : ELSE
2115 0 : IF (unit_nr > 0) THEN
2116 0 : WRITE (unit_nr, *) "Coordinates"
2117 0 : np = particles%n_els
2118 0 : DO iat = 1, np
2119 0 : CALL get_atomic_kind(particles%els(iat)%atomic_kind, kind_number=ikind)
2120 0 : WRITE (unit_nr, '(I10,I5,3f12.6)') iat, ikind, particles%els(iat)%r
2121 : END DO
2122 : END IF
2123 : END IF
2124 :
2125 2 : DEALLOCATE (ppdens, aedens, ccdens)
2126 :
2127 : CALL cp_print_key_finished_output(unit_nr, logger, input, &
2128 2 : "DFT%PRINT%E_DENSITY_CUBE")
2129 :
2130 : END IF
2131 150 : IF (dft_control%qs_control%gapw .AND. print_density == "TOTAL_DENSITY") THEN
2132 : ! total density in g-space not implemented for k-points
2133 4 : CPASSERT(.NOT. do_kpoints)
2134 : ! Print total electronic density
2135 : CALL get_qs_env(qs_env=qs_env, &
2136 4 : pw_env=pw_env)
2137 : CALL pw_env_get(pw_env=pw_env, &
2138 : auxbas_pw_pool=auxbas_pw_pool, &
2139 4 : pw_pools=pw_pools)
2140 4 : CALL auxbas_pw_pool%create_pw(pw=rho_elec_rspace)
2141 4 : CALL pw_zero(rho_elec_rspace)
2142 4 : CALL auxbas_pw_pool%create_pw(pw=rho_elec_gspace)
2143 4 : CALL pw_zero(rho_elec_gspace)
2144 : CALL get_pw_grid_info(pw_grid=rho_elec_gspace%pw_grid, &
2145 : dr=dr, &
2146 4 : vol=volume)
2147 16 : q_max = SQRT(SUM((pi/dr(:))**2))
2148 : CALL calculate_rhotot_elec_gspace(qs_env=qs_env, &
2149 : auxbas_pw_pool=auxbas_pw_pool, &
2150 : rhotot_elec_gspace=rho_elec_gspace, &
2151 : q_max=q_max, &
2152 : rho_hard=rho_hard, &
2153 4 : rho_soft=rho_soft)
2154 4 : rho_total = rho_hard + rho_soft
2155 : CALL get_pw_grid_info(pw_grid=rho_elec_gspace%pw_grid, &
2156 4 : vol=volume)
2157 : ! rhotot pw coefficients are by default scaled by grid volume
2158 : ! need to undo this to get proper charge from printed cube
2159 4 : CALL pw_scale(rho_elec_gspace, 1.0_dp/volume)
2160 :
2161 4 : CALL pw_transfer(rho_elec_gspace, rho_elec_rspace)
2162 4 : rho_total_rspace = pw_integrate_function(rho_elec_rspace, isign=-1)
2163 4 : filename = "TOTAL_ELECTRON_DENSITY"
2164 4 : mpi_io = .TRUE.
2165 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%E_DENSITY_CUBE", &
2166 : extension=".cube", middle_name=TRIM(filename), &
2167 : file_position=my_pos_cube, log_filename=.FALSE., mpi_io=mpi_io, &
2168 4 : fout=mpi_filename)
2169 4 : IF (output_unit > 0) THEN
2170 2 : IF (.NOT. mpi_io) THEN
2171 0 : INQUIRE (UNIT=unit_nr, NAME=filename)
2172 : ELSE
2173 2 : filename = mpi_filename
2174 : END IF
2175 : WRITE (UNIT=output_unit, FMT="(/,T2,A,/,/,T2,A)") &
2176 2 : "The total electron density is written in cube file format to the file:", &
2177 4 : TRIM(filename)
2178 : WRITE (UNIT=output_unit, FMT="(/,(T2,A,F20.10))") &
2179 2 : "q(max) [1/Angstrom] :", q_max/angstrom, &
2180 2 : "Soft electronic charge (G-space) :", rho_soft, &
2181 2 : "Hard electronic charge (G-space) :", rho_hard, &
2182 2 : "Total electronic charge (G-space):", rho_total, &
2183 4 : "Total electronic charge (R-space):", rho_total_rspace
2184 : END IF
2185 : CALL cp_pw_to_cube(rho_elec_rspace, unit_nr, "TOTAL ELECTRON DENSITY", &
2186 : particles=particles, &
2187 4 : stride=section_get_ivals(dft_section, "PRINT%E_DENSITY_CUBE%STRIDE"), mpi_io=mpi_io)
2188 : CALL cp_print_key_finished_output(unit_nr, logger, input, &
2189 4 : "DFT%PRINT%E_DENSITY_CUBE", mpi_io=mpi_io)
2190 : ! Print total spin density for spin-polarized systems
2191 4 : IF (dft_control%nspins > 1) THEN
2192 2 : CALL pw_zero(rho_elec_gspace)
2193 2 : CALL pw_zero(rho_elec_rspace)
2194 : CALL calculate_rhotot_elec_gspace(qs_env=qs_env, &
2195 : auxbas_pw_pool=auxbas_pw_pool, &
2196 : rhotot_elec_gspace=rho_elec_gspace, &
2197 : q_max=q_max, &
2198 : rho_hard=rho_hard, &
2199 : rho_soft=rho_soft, &
2200 2 : fsign=-1.0_dp)
2201 2 : rho_total = rho_hard + rho_soft
2202 :
2203 : ! rhotot pw coefficients are by default scaled by grid volume
2204 : ! need to undo this to get proper charge from printed cube
2205 2 : CALL pw_scale(rho_elec_gspace, 1.0_dp/volume)
2206 :
2207 2 : CALL pw_transfer(rho_elec_gspace, rho_elec_rspace)
2208 2 : rho_total_rspace = pw_integrate_function(rho_elec_rspace, isign=-1)
2209 2 : filename = "TOTAL_SPIN_DENSITY"
2210 2 : mpi_io = .TRUE.
2211 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%E_DENSITY_CUBE", &
2212 : extension=".cube", middle_name=TRIM(filename), &
2213 : file_position=my_pos_cube, log_filename=.FALSE., mpi_io=mpi_io, &
2214 2 : fout=mpi_filename)
2215 2 : IF (output_unit > 0) THEN
2216 1 : IF (.NOT. mpi_io) THEN
2217 0 : INQUIRE (UNIT=unit_nr, NAME=filename)
2218 : ELSE
2219 1 : filename = mpi_filename
2220 : END IF
2221 : WRITE (UNIT=output_unit, FMT="(/,T2,A,/,/,T2,A)") &
2222 1 : "The total spin density is written in cube file format to the file:", &
2223 2 : TRIM(filename)
2224 : WRITE (UNIT=output_unit, FMT="(/,(T2,A,F20.10))") &
2225 1 : "q(max) [1/Angstrom] :", q_max/angstrom, &
2226 1 : "Soft part of the spin density (G-space):", rho_soft, &
2227 1 : "Hard part of the spin density (G-space):", rho_hard, &
2228 1 : "Total spin density (G-space) :", rho_total, &
2229 2 : "Total spin density (R-space) :", rho_total_rspace
2230 : END IF
2231 : CALL cp_pw_to_cube(rho_elec_rspace, unit_nr, "TOTAL SPIN DENSITY", &
2232 : particles=particles, &
2233 2 : stride=section_get_ivals(dft_section, "PRINT%E_DENSITY_CUBE%STRIDE"), mpi_io=mpi_io)
2234 : CALL cp_print_key_finished_output(unit_nr, logger, input, &
2235 2 : "DFT%PRINT%E_DENSITY_CUBE", mpi_io=mpi_io)
2236 : END IF
2237 4 : CALL auxbas_pw_pool%give_back_pw(rho_elec_gspace)
2238 4 : CALL auxbas_pw_pool%give_back_pw(rho_elec_rspace)
2239 :
2240 146 : ELSE IF (print_density == "SOFT_DENSITY" .OR. .NOT. dft_control%qs_control%gapw) THEN
2241 142 : IF (dft_control%nspins > 1) THEN
2242 : CALL get_qs_env(qs_env=qs_env, &
2243 48 : pw_env=pw_env)
2244 : CALL pw_env_get(pw_env=pw_env, &
2245 : auxbas_pw_pool=auxbas_pw_pool, &
2246 48 : pw_pools=pw_pools)
2247 48 : CALL auxbas_pw_pool%create_pw(pw=rho_elec_rspace)
2248 48 : CALL pw_copy(rho_r(1), rho_elec_rspace)
2249 48 : CALL pw_axpy(rho_r(2), rho_elec_rspace)
2250 48 : filename = "ELECTRON_DENSITY"
2251 48 : mpi_io = .TRUE.
2252 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%E_DENSITY_CUBE", &
2253 : extension=".cube", middle_name=TRIM(filename), &
2254 : file_position=my_pos_cube, log_filename=.FALSE., mpi_io=mpi_io, &
2255 48 : fout=mpi_filename)
2256 48 : IF (output_unit > 0) THEN
2257 24 : IF (.NOT. mpi_io) THEN
2258 0 : INQUIRE (UNIT=unit_nr, NAME=filename)
2259 : ELSE
2260 24 : filename = mpi_filename
2261 : END IF
2262 : WRITE (UNIT=output_unit, FMT="(/,T2,A,/,/,T2,A)") &
2263 24 : "The sum of alpha and beta density is written in cube file format to the file:", &
2264 48 : TRIM(filename)
2265 : END IF
2266 : CALL cp_pw_to_cube(rho_elec_rspace, unit_nr, "SUM OF ALPHA AND BETA DENSITY", &
2267 : particles=particles, stride=section_get_ivals(dft_section, "PRINT%E_DENSITY_CUBE%STRIDE"), &
2268 48 : mpi_io=mpi_io)
2269 : CALL cp_print_key_finished_output(unit_nr, logger, input, &
2270 48 : "DFT%PRINT%E_DENSITY_CUBE", mpi_io=mpi_io)
2271 48 : CALL pw_copy(rho_r(1), rho_elec_rspace)
2272 48 : CALL pw_axpy(rho_r(2), rho_elec_rspace, alpha=-1.0_dp)
2273 48 : filename = "SPIN_DENSITY"
2274 48 : mpi_io = .TRUE.
2275 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%E_DENSITY_CUBE", &
2276 : extension=".cube", middle_name=TRIM(filename), &
2277 : file_position=my_pos_cube, log_filename=.FALSE., mpi_io=mpi_io, &
2278 48 : fout=mpi_filename)
2279 48 : IF (output_unit > 0) THEN
2280 24 : IF (.NOT. mpi_io) THEN
2281 0 : INQUIRE (UNIT=unit_nr, NAME=filename)
2282 : ELSE
2283 24 : filename = mpi_filename
2284 : END IF
2285 : WRITE (UNIT=output_unit, FMT="(/,T2,A,/,/,T2,A)") &
2286 24 : "The spin density is written in cube file format to the file:", &
2287 48 : TRIM(filename)
2288 : END IF
2289 : CALL cp_pw_to_cube(rho_elec_rspace, unit_nr, "SPIN DENSITY", &
2290 : particles=particles, &
2291 48 : stride=section_get_ivals(dft_section, "PRINT%E_DENSITY_CUBE%STRIDE"), mpi_io=mpi_io)
2292 : CALL cp_print_key_finished_output(unit_nr, logger, input, &
2293 48 : "DFT%PRINT%E_DENSITY_CUBE", mpi_io=mpi_io)
2294 48 : CALL auxbas_pw_pool%give_back_pw(rho_elec_rspace)
2295 : ELSE
2296 94 : filename = "ELECTRON_DENSITY"
2297 94 : mpi_io = .TRUE.
2298 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%E_DENSITY_CUBE", &
2299 : extension=".cube", middle_name=TRIM(filename), &
2300 : file_position=my_pos_cube, log_filename=.FALSE., mpi_io=mpi_io, &
2301 94 : fout=mpi_filename)
2302 94 : IF (output_unit > 0) THEN
2303 47 : IF (.NOT. mpi_io) THEN
2304 0 : INQUIRE (UNIT=unit_nr, NAME=filename)
2305 : ELSE
2306 47 : filename = mpi_filename
2307 : END IF
2308 : WRITE (UNIT=output_unit, FMT="(/,T2,A,/,/,T2,A)") &
2309 47 : "The electron density is written in cube file format to the file:", &
2310 94 : TRIM(filename)
2311 : END IF
2312 : CALL cp_pw_to_cube(rho_r(1), unit_nr, "ELECTRON DENSITY", &
2313 : particles=particles, &
2314 94 : stride=section_get_ivals(dft_section, "PRINT%E_DENSITY_CUBE%STRIDE"), mpi_io=mpi_io)
2315 : CALL cp_print_key_finished_output(unit_nr, logger, input, &
2316 94 : "DFT%PRINT%E_DENSITY_CUBE", mpi_io=mpi_io)
2317 : END IF ! nspins
2318 :
2319 4 : ELSE IF (dft_control%qs_control%gapw .AND. print_density == "TOTAL_HARD_APPROX") THEN
2320 4 : CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, rho0_mpole=rho0_mpole, natom=natom)
2321 4 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, pw_pools=pw_pools)
2322 4 : CALL auxbas_pw_pool%create_pw(rho_elec_rspace)
2323 :
2324 4 : NULLIFY (my_Q0)
2325 12 : ALLOCATE (my_Q0(natom))
2326 16 : my_Q0 = 0.0_dp
2327 :
2328 : ! (eta/pi)**3: normalization for 3d gaussian of form exp(-eta*r**2)
2329 4 : norm_factor = SQRT((rho0_mpole%zet0_h/pi)**3)
2330 :
2331 : ! store hard part of electronic density in array
2332 16 : DO iat = 1, natom
2333 34 : my_Q0(iat) = SUM(rho0_mpole%mp_rho(iat)%Q0(1:dft_control%nspins))*norm_factor
2334 : END DO
2335 : ! multiply coeff with gaussian and put on realspace grid
2336 : ! coeff is the gaussian prefactor, eta the gaussian exponent
2337 4 : CALL calculate_rho_resp_all(rho_elec_rspace, coeff=my_Q0, natom=natom, eta=rho0_mpole%zet0_h, qs_env=qs_env)
2338 4 : rho_hard = pw_integrate_function(rho_elec_rspace, isign=-1)
2339 :
2340 4 : rho_soft = 0.0_dp
2341 10 : DO ispin = 1, dft_control%nspins
2342 6 : CALL pw_axpy(rho_r(ispin), rho_elec_rspace)
2343 10 : rho_soft = rho_soft + pw_integrate_function(rho_r(ispin), isign=-1)
2344 : END DO
2345 :
2346 4 : rho_total_rspace = rho_soft + rho_hard
2347 :
2348 4 : filename = "ELECTRON_DENSITY"
2349 4 : mpi_io = .TRUE.
2350 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%E_DENSITY_CUBE", &
2351 : extension=".cube", middle_name=TRIM(filename), &
2352 : file_position=my_pos_cube, log_filename=.FALSE., mpi_io=mpi_io, &
2353 4 : fout=mpi_filename)
2354 4 : IF (output_unit > 0) THEN
2355 2 : IF (.NOT. mpi_io) THEN
2356 0 : INQUIRE (UNIT=unit_nr, NAME=filename)
2357 : ELSE
2358 2 : filename = mpi_filename
2359 : END IF
2360 : WRITE (UNIT=output_unit, FMT="(/,T2,A,/,/,T2,A)") &
2361 2 : "The electron density is written in cube file format to the file:", &
2362 4 : TRIM(filename)
2363 : WRITE (UNIT=output_unit, FMT="(/,(T2,A,F20.10))") &
2364 2 : "Soft electronic charge (R-space) :", rho_soft, &
2365 2 : "Hard electronic charge (R-space) :", rho_hard, &
2366 4 : "Total electronic charge (R-space):", rho_total_rspace
2367 : END IF
2368 : CALL cp_pw_to_cube(rho_elec_rspace, unit_nr, "ELECTRON DENSITY", &
2369 : particles=particles, stride=section_get_ivals(dft_section, "PRINT%E_DENSITY_CUBE%STRIDE"), &
2370 4 : mpi_io=mpi_io)
2371 : CALL cp_print_key_finished_output(unit_nr, logger, input, &
2372 4 : "DFT%PRINT%E_DENSITY_CUBE", mpi_io=mpi_io)
2373 :
2374 : !------------
2375 4 : IF (dft_control%nspins > 1) THEN
2376 8 : DO iat = 1, natom
2377 8 : my_Q0(iat) = (rho0_mpole%mp_rho(iat)%Q0(1) - rho0_mpole%mp_rho(iat)%Q0(2))*norm_factor
2378 : END DO
2379 2 : CALL pw_zero(rho_elec_rspace)
2380 2 : CALL calculate_rho_resp_all(rho_elec_rspace, coeff=my_Q0, natom=natom, eta=rho0_mpole%zet0_h, qs_env=qs_env)
2381 2 : rho_hard = pw_integrate_function(rho_elec_rspace, isign=-1)
2382 :
2383 2 : CALL pw_axpy(rho_r(1), rho_elec_rspace)
2384 2 : CALL pw_axpy(rho_r(2), rho_elec_rspace, alpha=-1.0_dp)
2385 : rho_soft = pw_integrate_function(rho_r(1), isign=-1) &
2386 2 : - pw_integrate_function(rho_r(2), isign=-1)
2387 :
2388 2 : rho_total_rspace = rho_soft + rho_hard
2389 :
2390 2 : filename = "SPIN_DENSITY"
2391 2 : mpi_io = .TRUE.
2392 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%E_DENSITY_CUBE", &
2393 : extension=".cube", middle_name=TRIM(filename), &
2394 : file_position=my_pos_cube, log_filename=.FALSE., mpi_io=mpi_io, &
2395 2 : fout=mpi_filename)
2396 2 : IF (output_unit > 0) THEN
2397 1 : IF (.NOT. mpi_io) THEN
2398 0 : INQUIRE (UNIT=unit_nr, NAME=filename)
2399 : ELSE
2400 1 : filename = mpi_filename
2401 : END IF
2402 : WRITE (UNIT=output_unit, FMT="(/,T2,A,/,/,T2,A)") &
2403 1 : "The spin density is written in cube file format to the file:", &
2404 2 : TRIM(filename)
2405 : WRITE (UNIT=output_unit, FMT="(/,(T2,A,F20.10))") &
2406 1 : "Soft part of the spin density :", rho_soft, &
2407 1 : "Hard part of the spin density :", rho_hard, &
2408 2 : "Total spin density (R-space) :", rho_total_rspace
2409 : END IF
2410 : CALL cp_pw_to_cube(rho_elec_rspace, unit_nr, "SPIN DENSITY", &
2411 : particles=particles, &
2412 2 : stride=section_get_ivals(dft_section, "PRINT%E_DENSITY_CUBE%STRIDE"), mpi_io=mpi_io)
2413 : CALL cp_print_key_finished_output(unit_nr, logger, input, &
2414 2 : "DFT%PRINT%E_DENSITY_CUBE", mpi_io=mpi_io)
2415 : END IF ! nspins
2416 4 : CALL auxbas_pw_pool%give_back_pw(rho_elec_rspace)
2417 4 : DEALLOCATE (my_Q0)
2418 : END IF ! print_density
2419 : END IF ! print key
2420 :
2421 : IF (BTEST(cp_print_key_should_output(logger%iter_info, &
2422 10821 : dft_section, "PRINT%ENERGY_WINDOWS"), cp_p_file) .AND. .NOT. do_kpoints) THEN
2423 90 : CALL energy_windows(qs_env)
2424 : END IF
2425 :
2426 : ! Print the hartree potential
2427 10821 : IF (BTEST(cp_print_key_should_output(logger%iter_info, input, &
2428 : "DFT%PRINT%V_HARTREE_CUBE"), cp_p_file)) THEN
2429 :
2430 : CALL get_qs_env(qs_env=qs_env, &
2431 : pw_env=pw_env, &
2432 116 : v_hartree_rspace=v_hartree_rspace)
2433 116 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
2434 116 : CALL auxbas_pw_pool%create_pw(aux_r)
2435 :
2436 116 : append_cube = section_get_lval(input, "DFT%PRINT%V_HARTREE_CUBE%APPEND")
2437 116 : my_pos_cube = "REWIND"
2438 116 : IF (append_cube) THEN
2439 0 : my_pos_cube = "APPEND"
2440 : END IF
2441 116 : mpi_io = .TRUE.
2442 116 : CALL get_qs_env(qs_env=qs_env, pw_env=pw_env)
2443 116 : CALL pw_env_get(pw_env)
2444 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%V_HARTREE_CUBE", &
2445 116 : extension=".cube", middle_name="v_hartree", file_position=my_pos_cube, mpi_io=mpi_io)
2446 116 : udvol = 1.0_dp/v_hartree_rspace%pw_grid%dvol
2447 :
2448 116 : CALL pw_copy(v_hartree_rspace, aux_r)
2449 116 : CALL pw_scale(aux_r, udvol)
2450 :
2451 : CALL cp_pw_to_cube(aux_r, unit_nr, "HARTREE POTENTIAL", particles=particles, &
2452 : stride=section_get_ivals(dft_section, &
2453 116 : "PRINT%V_HARTREE_CUBE%STRIDE"), mpi_io=mpi_io)
2454 : CALL cp_print_key_finished_output(unit_nr, logger, input, &
2455 116 : "DFT%PRINT%V_HARTREE_CUBE", mpi_io=mpi_io)
2456 :
2457 116 : CALL auxbas_pw_pool%give_back_pw(aux_r)
2458 : END IF
2459 :
2460 : ! Print the external potential
2461 10821 : IF (BTEST(cp_print_key_should_output(logger%iter_info, input, &
2462 : "DFT%PRINT%EXTERNAL_POTENTIAL_CUBE"), cp_p_file)) THEN
2463 86 : IF (dft_control%apply_external_potential) THEN
2464 4 : CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, vee=vee)
2465 4 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
2466 4 : CALL auxbas_pw_pool%create_pw(aux_r)
2467 :
2468 4 : append_cube = section_get_lval(input, "DFT%PRINT%EXTERNAL_POTENTIAL_CUBE%APPEND")
2469 4 : my_pos_cube = "REWIND"
2470 4 : IF (append_cube) THEN
2471 0 : my_pos_cube = "APPEND"
2472 : END IF
2473 4 : mpi_io = .TRUE.
2474 4 : CALL pw_env_get(pw_env)
2475 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%EXTERNAL_POTENTIAL_CUBE", &
2476 4 : extension=".cube", middle_name="ext_pot", file_position=my_pos_cube, mpi_io=mpi_io)
2477 :
2478 4 : CALL pw_copy(vee, aux_r)
2479 :
2480 : CALL cp_pw_to_cube(aux_r, unit_nr, "EXTERNAL POTENTIAL", particles=particles, &
2481 : stride=section_get_ivals(dft_section, &
2482 4 : "PRINT%EXTERNAL_POTENTIAL_CUBE%STRIDE"), mpi_io=mpi_io)
2483 : CALL cp_print_key_finished_output(unit_nr, logger, input, &
2484 4 : "DFT%PRINT%EXTERNAL_POTENTIAL_CUBE", mpi_io=mpi_io)
2485 :
2486 4 : CALL auxbas_pw_pool%give_back_pw(aux_r)
2487 : END IF
2488 : END IF
2489 :
2490 : ! Print the Electrical Field Components
2491 10821 : IF (BTEST(cp_print_key_should_output(logger%iter_info, input, &
2492 : "DFT%PRINT%EFIELD_CUBE"), cp_p_file)) THEN
2493 :
2494 82 : CALL get_qs_env(qs_env=qs_env, pw_env=pw_env)
2495 82 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
2496 82 : CALL auxbas_pw_pool%create_pw(aux_r)
2497 82 : CALL auxbas_pw_pool%create_pw(aux_g)
2498 :
2499 82 : append_cube = section_get_lval(input, "DFT%PRINT%EFIELD_CUBE%APPEND")
2500 82 : my_pos_cube = "REWIND"
2501 82 : IF (append_cube) THEN
2502 0 : my_pos_cube = "APPEND"
2503 : END IF
2504 : CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, &
2505 82 : v_hartree_rspace=v_hartree_rspace)
2506 82 : CALL pw_env_get(pw_env)
2507 82 : udvol = 1.0_dp/v_hartree_rspace%pw_grid%dvol
2508 328 : DO id = 1, 3
2509 246 : mpi_io = .TRUE.
2510 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%EFIELD_CUBE", &
2511 : extension=".cube", middle_name="efield_"//cdir(id), file_position=my_pos_cube, &
2512 246 : mpi_io=mpi_io)
2513 :
2514 246 : CALL pw_transfer(v_hartree_rspace, aux_g)
2515 246 : nd = 0
2516 246 : nd(id) = 1
2517 246 : CALL pw_derive(aux_g, nd)
2518 246 : CALL pw_transfer(aux_g, aux_r)
2519 246 : CALL pw_scale(aux_r, udvol)
2520 :
2521 : CALL cp_pw_to_cube(aux_r, &
2522 : unit_nr, "ELECTRIC FIELD", particles=particles, &
2523 : stride=section_get_ivals(dft_section, &
2524 246 : "PRINT%EFIELD_CUBE%STRIDE"), mpi_io=mpi_io)
2525 : CALL cp_print_key_finished_output(unit_nr, logger, input, &
2526 328 : "DFT%PRINT%EFIELD_CUBE", mpi_io=mpi_io)
2527 : END DO
2528 :
2529 82 : CALL auxbas_pw_pool%give_back_pw(aux_r)
2530 82 : CALL auxbas_pw_pool%give_back_pw(aux_g)
2531 : END IF
2532 :
2533 : ! Write cube files from the local energy
2534 10821 : CALL qs_scf_post_local_energy(input, logger, qs_env)
2535 :
2536 : ! Write cube files from the local stress tensor
2537 10821 : CALL qs_scf_post_local_stress(input, logger, qs_env)
2538 :
2539 : ! Write cube files from the implicit Poisson solver
2540 10821 : CALL qs_scf_post_ps_implicit(input, logger, qs_env)
2541 :
2542 : ! post SCF Transport
2543 10821 : CALL qs_scf_post_transport(qs_env)
2544 :
2545 10821 : CALL section_vals_val_get(input, "DFT%PRINT%AO_MATRICES%OMIT_HEADERS", l_val=omit_headers)
2546 : ! Write the density matrices
2547 10821 : IF (BTEST(cp_print_key_should_output(logger%iter_info, input, &
2548 : "DFT%PRINT%AO_MATRICES/DENSITY"), cp_p_file)) THEN
2549 : iw = cp_print_key_unit_nr(logger, input, "DFT%PRINT%AO_MATRICES/DENSITY", &
2550 4 : extension=".Log")
2551 4 : CALL section_vals_val_get(input, "DFT%PRINT%AO_MATRICES%NDIGITS", i_val=after)
2552 4 : CALL qs_rho_get(rho, rho_ao_kp=rho_ao)
2553 4 : after = MIN(MAX(after, 1), 16)
2554 8 : DO ispin = 1, dft_control%nspins
2555 12 : DO img = 1, dft_control%nimages
2556 : CALL cp_dbcsr_write_sparse_matrix(rho_ao(ispin, img)%matrix, 4, after, qs_env, &
2557 8 : para_env, output_unit=iw, omit_headers=omit_headers)
2558 : END DO
2559 : END DO
2560 : CALL cp_print_key_finished_output(iw, logger, input, &
2561 4 : "DFT%PRINT%AO_MATRICES/DENSITY")
2562 : END IF
2563 :
2564 : ! Write the Kohn-Sham matrices
2565 : write_ks = BTEST(cp_print_key_should_output(logger%iter_info, input, &
2566 10821 : "DFT%PRINT%AO_MATRICES/KOHN_SHAM_MATRIX"), cp_p_file)
2567 : write_xc = BTEST(cp_print_key_should_output(logger%iter_info, input, &
2568 10821 : "DFT%PRINT%AO_MATRICES/MATRIX_VXC"), cp_p_file)
2569 : ! we need to update stuff before writing, potentially computing the matrix_vxc
2570 10821 : IF (write_ks .OR. write_xc) THEN
2571 4 : IF (write_xc) qs_env%requires_matrix_vxc = .TRUE.
2572 4 : CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.)
2573 : CALL qs_ks_update_qs_env(qs_env, calculate_forces=.FALSE., &
2574 4 : just_energy=.FALSE.)
2575 4 : IF (write_xc) qs_env%requires_matrix_vxc = .FALSE.
2576 : END IF
2577 :
2578 : ! Write the Kohn-Sham matrices
2579 10821 : IF (write_ks) THEN
2580 : iw = cp_print_key_unit_nr(logger, input, "DFT%PRINT%AO_MATRICES/KOHN_SHAM_MATRIX", &
2581 4 : extension=".Log")
2582 4 : CALL get_qs_env(qs_env=qs_env, matrix_ks_kp=ks_rmpv)
2583 4 : CALL section_vals_val_get(input, "DFT%PRINT%AO_MATRICES%NDIGITS", i_val=after)
2584 4 : after = MIN(MAX(after, 1), 16)
2585 8 : DO ispin = 1, dft_control%nspins
2586 12 : DO img = 1, dft_control%nimages
2587 : CALL cp_dbcsr_write_sparse_matrix(ks_rmpv(ispin, img)%matrix, 4, after, qs_env, &
2588 8 : para_env, output_unit=iw, omit_headers=omit_headers)
2589 : END DO
2590 : END DO
2591 : CALL cp_print_key_finished_output(iw, logger, input, &
2592 4 : "DFT%PRINT%AO_MATRICES/KOHN_SHAM_MATRIX")
2593 : END IF
2594 :
2595 : ! write csr matrices
2596 : ! matrices in terms of the PAO basis will be taken care of in pao_post_scf.
2597 10821 : IF (.NOT. dft_control%qs_control%pao) THEN
2598 10325 : CALL write_ks_matrix_csr(qs_env, input)
2599 10325 : CALL write_s_matrix_csr(qs_env, input)
2600 : END IF
2601 :
2602 : ! write adjacency matrix
2603 10821 : CALL write_adjacency_matrix(qs_env, input)
2604 :
2605 : ! Write the xc matrix
2606 10821 : IF (write_xc) THEN
2607 0 : CALL get_qs_env(qs_env=qs_env, matrix_vxc_kp=matrix_vxc)
2608 0 : CPASSERT(ASSOCIATED(matrix_vxc))
2609 : iw = cp_print_key_unit_nr(logger, input, "DFT%PRINT%AO_MATRICES/MATRIX_VXC", &
2610 0 : extension=".Log")
2611 0 : CALL section_vals_val_get(input, "DFT%PRINT%AO_MATRICES%NDIGITS", i_val=after)
2612 0 : after = MIN(MAX(after, 1), 16)
2613 0 : DO ispin = 1, dft_control%nspins
2614 0 : DO img = 1, dft_control%nimages
2615 : CALL cp_dbcsr_write_sparse_matrix(matrix_vxc(ispin, img)%matrix, 4, after, qs_env, &
2616 0 : para_env, output_unit=iw, omit_headers=omit_headers)
2617 : END DO
2618 : END DO
2619 : CALL cp_print_key_finished_output(iw, logger, input, &
2620 0 : "DFT%PRINT%AO_MATRICES/MATRIX_VXC")
2621 : END IF
2622 :
2623 : ! Write the [H,r] commutator matrices
2624 10821 : IF (BTEST(cp_print_key_should_output(logger%iter_info, input, &
2625 : "DFT%PRINT%AO_MATRICES/COMMUTATOR_HR"), cp_p_file)) THEN
2626 : iw = cp_print_key_unit_nr(logger, input, "DFT%PRINT%AO_MATRICES/COMMUTATOR_HR", &
2627 0 : extension=".Log")
2628 0 : CALL section_vals_val_get(input, "DFT%PRINT%AO_MATRICES%NDIGITS", i_val=after)
2629 0 : NULLIFY (matrix_hr)
2630 0 : CALL build_com_hr_matrix(qs_env, matrix_hr)
2631 0 : after = MIN(MAX(after, 1), 16)
2632 0 : DO img = 1, 3
2633 : CALL cp_dbcsr_write_sparse_matrix(matrix_hr(img)%matrix, 4, after, qs_env, &
2634 0 : para_env, output_unit=iw, omit_headers=omit_headers)
2635 : END DO
2636 0 : CALL dbcsr_deallocate_matrix_set(matrix_hr)
2637 : CALL cp_print_key_finished_output(iw, logger, input, &
2638 0 : "DFT%PRINT%AO_MATRICES/COMMUTATOR_HR")
2639 : END IF
2640 :
2641 : ! Compute the Mulliken charges
2642 10821 : print_key => section_vals_get_subs_vals(input, "DFT%PRINT%MULLIKEN")
2643 10821 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
2644 4522 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%MULLIKEN", extension=".mulliken", log_filename=.FALSE.)
2645 4522 : print_level = 1
2646 4522 : CALL section_vals_val_get(print_key, "PRINT_GOP", l_val=print_it)
2647 4522 : IF (print_it) print_level = 2
2648 4522 : CALL section_vals_val_get(print_key, "PRINT_ALL", l_val=print_it)
2649 4522 : IF (print_it) print_level = 3
2650 4522 : CALL mulliken_population_analysis(qs_env, unit_nr, print_level)
2651 4522 : CALL cp_print_key_finished_output(unit_nr, logger, input, "DFT%PRINT%MULLIKEN")
2652 : END IF
2653 :
2654 : ! Compute the Hirshfeld charges
2655 10821 : print_key => section_vals_get_subs_vals(input, "DFT%PRINT%HIRSHFELD")
2656 10821 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
2657 : ! we check if real space density is available
2658 4594 : NULLIFY (rho)
2659 4594 : CALL get_qs_env(qs_env=qs_env, rho=rho)
2660 4594 : CALL qs_rho_get(rho, rho_r_valid=rho_r_valid)
2661 4594 : IF (rho_r_valid) THEN
2662 4520 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%HIRSHFELD", extension=".hirshfeld", log_filename=.FALSE.)
2663 4520 : CALL hirshfeld_charges(qs_env, print_key, unit_nr)
2664 4520 : CALL cp_print_key_finished_output(unit_nr, logger, input, "DFT%PRINT%HIRSHFELD")
2665 : END IF
2666 : END IF
2667 :
2668 : ! Do a Voronoi Integration or write a compressed BQB File
2669 10821 : print_key_voro => section_vals_get_subs_vals(input, "DFT%PRINT%VORONOI")
2670 10821 : print_key_bqb => section_vals_get_subs_vals(input, "DFT%PRINT%E_DENSITY_BQB")
2671 10821 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key_voro), cp_p_file)) THEN
2672 24 : should_print_voro = 1
2673 : ELSE
2674 10797 : should_print_voro = 0
2675 : END IF
2676 10821 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key_bqb), cp_p_file)) THEN
2677 2 : should_print_bqb = 1
2678 : ELSE
2679 10819 : should_print_bqb = 0
2680 : END IF
2681 10821 : IF ((should_print_voro /= 0) .OR. (should_print_bqb /= 0)) THEN
2682 :
2683 : ! we check if real space density is available
2684 26 : NULLIFY (rho)
2685 26 : CALL get_qs_env(qs_env=qs_env, rho=rho)
2686 26 : CALL qs_rho_get(rho, rho_r_valid=rho_r_valid)
2687 26 : IF (rho_r_valid) THEN
2688 :
2689 26 : IF (dft_control%nspins > 1) THEN
2690 : CALL get_qs_env(qs_env=qs_env, &
2691 0 : pw_env=pw_env)
2692 : CALL pw_env_get(pw_env=pw_env, &
2693 : auxbas_pw_pool=auxbas_pw_pool, &
2694 0 : pw_pools=pw_pools)
2695 0 : NULLIFY (mb_rho)
2696 0 : ALLOCATE (mb_rho)
2697 0 : CALL auxbas_pw_pool%create_pw(pw=mb_rho)
2698 0 : CALL pw_copy(rho_r(1), mb_rho)
2699 0 : CALL pw_axpy(rho_r(2), mb_rho)
2700 : !CALL voronoi_analysis(qs_env, rho_elec_rspace, print_key, unit_nr)
2701 : ELSE
2702 26 : mb_rho => rho_r(1)
2703 : !CALL voronoi_analysis( qs_env, rho_r(1), print_key, unit_nr )
2704 : END IF ! nspins
2705 :
2706 26 : IF (should_print_voro /= 0) THEN
2707 24 : CALL section_vals_val_get(print_key_voro, "OUTPUT_TEXT", l_val=voro_print_txt)
2708 24 : IF (voro_print_txt) THEN
2709 24 : append_voro = section_get_lval(input, "DFT%PRINT%VORONOI%APPEND")
2710 24 : my_pos_voro = "REWIND"
2711 24 : IF (append_voro) THEN
2712 0 : my_pos_voro = "APPEND"
2713 : END IF
2714 : unit_nr_voro = cp_print_key_unit_nr(logger, input, "DFT%PRINT%VORONOI", extension=".voronoi", &
2715 24 : file_position=my_pos_voro, log_filename=.FALSE.)
2716 : ELSE
2717 0 : unit_nr_voro = 0
2718 : END IF
2719 : ELSE
2720 2 : unit_nr_voro = 0
2721 : END IF
2722 :
2723 : CALL entry_voronoi_or_bqb(should_print_voro, should_print_bqb, print_key_voro, print_key_bqb, &
2724 26 : unit_nr_voro, qs_env, mb_rho)
2725 :
2726 26 : IF (dft_control%nspins > 1) THEN
2727 0 : CALL auxbas_pw_pool%give_back_pw(mb_rho)
2728 0 : DEALLOCATE (mb_rho)
2729 : END IF
2730 :
2731 26 : IF (unit_nr_voro > 0) THEN
2732 12 : CALL cp_print_key_finished_output(unit_nr_voro, logger, input, "DFT%PRINT%VORONOI")
2733 : END IF
2734 :
2735 : END IF
2736 : END IF
2737 :
2738 : ! MAO analysis
2739 10821 : print_key => section_vals_get_subs_vals(input, "DFT%PRINT%MAO_ANALYSIS")
2740 10821 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
2741 38 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%MAO_ANALYSIS", extension=".mao", log_filename=.FALSE.)
2742 38 : CALL mao_analysis(qs_env, print_key, unit_nr)
2743 38 : CALL cp_print_key_finished_output(unit_nr, logger, input, "DFT%PRINT%MAO_ANALYSIS")
2744 : END IF
2745 :
2746 : ! MINBAS analysis
2747 10821 : print_key => section_vals_get_subs_vals(input, "DFT%PRINT%MINBAS_ANALYSIS")
2748 10821 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
2749 28 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%MINBAS_ANALYSIS", extension=".mao", log_filename=.FALSE.)
2750 28 : CALL minbas_analysis(qs_env, print_key, unit_nr)
2751 28 : CALL cp_print_key_finished_output(unit_nr, logger, input, "DFT%PRINT%MINBAS_ANALYSIS")
2752 : END IF
2753 :
2754 : ! IAO analysis
2755 10821 : print_key => section_vals_get_subs_vals(input, "DFT%PRINT%IAO_ANALYSIS")
2756 10821 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
2757 32 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%IAO_ANALYSIS", extension=".iao", log_filename=.FALSE.)
2758 32 : CALL iao_read_input(iao_env, print_key, cell)
2759 32 : IF (iao_env%do_iao) THEN
2760 4 : CALL iao_wfn_analysis(qs_env, iao_env, unit_nr)
2761 : END IF
2762 32 : CALL cp_print_key_finished_output(unit_nr, logger, input, "DFT%PRINT%IAO_ANALYSIS")
2763 : END IF
2764 :
2765 : ! Energy Decomposition Analysis
2766 10821 : print_key => section_vals_get_subs_vals(input, "DFT%PRINT%ENERGY_DECOMPOSITION_ANALYSIS")
2767 10821 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
2768 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%ENERGY_DECOMPOSITION_ANALYSIS", &
2769 58 : extension=".mao", log_filename=.FALSE.)
2770 58 : CALL edmf_analysis(qs_env, print_key, unit_nr)
2771 58 : CALL cp_print_key_finished_output(unit_nr, logger, input, "DFT%PRINT%ENERGY_DECOMPOSITION_ANALYSIS")
2772 : END IF
2773 :
2774 : ! Print the density in the RI-HFX basis
2775 10821 : hfx_section => section_vals_get_subs_vals(input, "DFT%XC%HF")
2776 10821 : CALL section_vals_get(hfx_section, explicit=do_hfx)
2777 10821 : CALL section_vals_get(hfx_section, n_repetition=n_rep_hf)
2778 10821 : IF (do_hfx) THEN
2779 4382 : DO i = 1, n_rep_hf
2780 4382 : IF (qs_env%x_data(i, 1)%do_hfx_ri) CALL print_ri_hfx(qs_env%x_data(i, 1)%ri_data, qs_env)
2781 : END DO
2782 : END IF
2783 :
2784 10821 : CALL timestop(handle)
2785 :
2786 21642 : END SUBROUTINE write_mo_free_results
2787 :
2788 : ! **************************************************************************************************
2789 : !> \brief Calculates Hirshfeld charges
2790 : !> \param qs_env the qs_env where to calculate the charges
2791 : !> \param input_section the input section for Hirshfeld charges
2792 : !> \param unit_nr the output unit number
2793 : ! **************************************************************************************************
2794 4520 : SUBROUTINE hirshfeld_charges(qs_env, input_section, unit_nr)
2795 : TYPE(qs_environment_type), POINTER :: qs_env
2796 : TYPE(section_vals_type), POINTER :: input_section
2797 : INTEGER, INTENT(IN) :: unit_nr
2798 :
2799 : INTEGER :: i, iat, ikind, natom, nkind, nspin, &
2800 : radius_type, refc, shapef
2801 4520 : INTEGER, DIMENSION(:), POINTER :: atom_list
2802 : LOGICAL :: do_radius, do_sc, paw_atom
2803 : REAL(KIND=dp) :: zeff
2804 4520 : REAL(KIND=dp), DIMENSION(:), POINTER :: radii
2805 4520 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: charges
2806 4520 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
2807 : TYPE(atomic_kind_type), POINTER :: atomic_kind
2808 4520 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_p, matrix_s
2809 : TYPE(dft_control_type), POINTER :: dft_control
2810 : TYPE(hirshfeld_type), POINTER :: hirshfeld_env
2811 : TYPE(mp_para_env_type), POINTER :: para_env
2812 4520 : TYPE(mpole_rho_atom), DIMENSION(:), POINTER :: mp_rho
2813 4520 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
2814 4520 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
2815 : TYPE(qs_rho_type), POINTER :: rho
2816 : TYPE(rho0_mpole_type), POINTER :: rho0_mpole
2817 :
2818 4520 : NULLIFY (hirshfeld_env)
2819 4520 : NULLIFY (radii)
2820 4520 : CALL create_hirshfeld_type(hirshfeld_env)
2821 : !
2822 4520 : CALL get_qs_env(qs_env, nkind=nkind, natom=natom)
2823 13560 : ALLOCATE (hirshfeld_env%charges(natom))
2824 : ! input options
2825 4520 : CALL section_vals_val_get(input_section, "SELF_CONSISTENT", l_val=do_sc)
2826 4520 : CALL section_vals_val_get(input_section, "USER_RADIUS", l_val=do_radius)
2827 4520 : CALL section_vals_val_get(input_section, "SHAPE_FUNCTION", i_val=shapef)
2828 4520 : CALL section_vals_val_get(input_section, "REFERENCE_CHARGE", i_val=refc)
2829 4520 : IF (do_radius) THEN
2830 0 : radius_type = radius_user
2831 0 : CALL section_vals_val_get(input_section, "ATOMIC_RADII", r_vals=radii)
2832 0 : IF (.NOT. SIZE(radii) == nkind) &
2833 : CALL cp_abort(__LOCATION__, &
2834 : "Length of keyword HIRSHFELD\ATOMIC_RADII does not "// &
2835 0 : "match number of atomic kinds in the input coordinate file.")
2836 : ELSE
2837 4520 : radius_type = radius_covalent
2838 : END IF
2839 : CALL set_hirshfeld_info(hirshfeld_env, shape_function_type=shapef, &
2840 : iterative=do_sc, ref_charge=refc, &
2841 4520 : radius_type=radius_type)
2842 : ! shape function
2843 4520 : CALL get_qs_env(qs_env, qs_kind_set=qs_kind_set, atomic_kind_set=atomic_kind_set)
2844 : CALL create_shape_function(hirshfeld_env, qs_kind_set, atomic_kind_set, &
2845 4520 : radii_list=radii)
2846 : ! reference charges
2847 4520 : CALL get_qs_env(qs_env, rho=rho)
2848 4520 : CALL qs_rho_get(rho, rho_ao_kp=matrix_p)
2849 4520 : nspin = SIZE(matrix_p, 1)
2850 18080 : ALLOCATE (charges(natom, nspin))
2851 4508 : SELECT CASE (refc)
2852 : CASE (ref_charge_atomic)
2853 12322 : DO ikind = 1, nkind
2854 7814 : CALL get_qs_kind(qs_kind_set(ikind), zeff=zeff)
2855 7814 : atomic_kind => atomic_kind_set(ikind)
2856 7814 : CALL get_atomic_kind(atomic_kind, atom_list=atom_list)
2857 39262 : DO iat = 1, SIZE(atom_list)
2858 19126 : i = atom_list(iat)
2859 26940 : hirshfeld_env%charges(i) = zeff
2860 : END DO
2861 : END DO
2862 : CASE (ref_charge_mulliken)
2863 12 : CALL get_qs_env(qs_env, matrix_s_kp=matrix_s, para_env=para_env)
2864 12 : CALL mulliken_charges(matrix_p, matrix_s, para_env, charges)
2865 48 : DO iat = 1, natom
2866 108 : hirshfeld_env%charges(iat) = SUM(charges(iat, :))
2867 : END DO
2868 : CASE DEFAULT
2869 4520 : CPABORT("Unknown type of reference charge for Hirshfeld partitioning.")
2870 : END SELECT
2871 : !
2872 31876 : charges = 0.0_dp
2873 4520 : IF (hirshfeld_env%iterative) THEN
2874 : ! Hirshfeld-I charges
2875 22 : CALL comp_hirshfeld_i_charges(qs_env, hirshfeld_env, charges, unit_nr)
2876 : ELSE
2877 : ! Hirshfeld charges
2878 4498 : CALL comp_hirshfeld_charges(qs_env, hirshfeld_env, charges)
2879 : END IF
2880 4520 : CALL get_qs_env(qs_env, particle_set=particle_set, dft_control=dft_control)
2881 4520 : IF (dft_control%qs_control%gapw) THEN
2882 : ! GAPW: add core charges (rho_hard - rho_soft)
2883 662 : CALL get_qs_env(qs_env, rho0_mpole=rho0_mpole)
2884 662 : CALL get_rho0_mpole(rho0_mpole, mp_rho=mp_rho)
2885 2994 : DO iat = 1, natom
2886 2332 : atomic_kind => particle_set(iat)%atomic_kind
2887 2332 : CALL get_atomic_kind(atomic_kind, kind_number=ikind)
2888 2332 : CALL get_qs_kind(qs_kind_set(ikind), paw_atom=paw_atom)
2889 2994 : IF (paw_atom) THEN
2890 4456 : charges(iat, 1:nspin) = charges(iat, 1:nspin) + mp_rho(iat)%q0(1:nspin)
2891 : END IF
2892 : END DO
2893 : END IF
2894 : !
2895 4520 : IF (unit_nr > 0) THEN
2896 : CALL write_hirshfeld_charges(charges, hirshfeld_env, particle_set, &
2897 2274 : qs_kind_set, unit_nr)
2898 : END IF
2899 : ! Save the charges to the results under the tag [HIRSHFELD-CHARGES]
2900 4520 : CALL save_hirshfeld_charges(charges, particle_set, qs_kind_set, qs_env)
2901 : !
2902 4520 : CALL release_hirshfeld_type(hirshfeld_env)
2903 4520 : DEALLOCATE (charges)
2904 :
2905 9040 : END SUBROUTINE hirshfeld_charges
2906 :
2907 : ! **************************************************************************************************
2908 : !> \brief ...
2909 : !> \param ca ...
2910 : !> \param a ...
2911 : !> \param cb ...
2912 : !> \param b ...
2913 : !> \param l ...
2914 : ! **************************************************************************************************
2915 4 : SUBROUTINE project_function_a(ca, a, cb, b, l)
2916 : ! project function cb on ca
2917 : REAL(KIND=dp), DIMENSION(:), INTENT(OUT) :: ca
2918 : REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: a, cb, b
2919 : INTEGER, INTENT(IN) :: l
2920 :
2921 : INTEGER :: info, n
2922 4 : INTEGER, ALLOCATABLE, DIMENSION(:) :: ipiv
2923 4 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: smat, tmat, v
2924 :
2925 4 : n = SIZE(ca)
2926 40 : ALLOCATE (smat(n, n), tmat(n, n), v(n, 1), ipiv(n))
2927 :
2928 4 : CALL sg_overlap(smat, l, a, a)
2929 4 : CALL sg_overlap(tmat, l, a, b)
2930 1252 : v(:, 1) = MATMUL(tmat, cb)
2931 4 : CALL lapack_sgesv(n, 1, smat, n, ipiv, v, n, info)
2932 4 : CPASSERT(info == 0)
2933 52 : ca(:) = v(:, 1)
2934 :
2935 4 : DEALLOCATE (smat, tmat, v, ipiv)
2936 :
2937 4 : END SUBROUTINE project_function_a
2938 :
2939 : ! **************************************************************************************************
2940 : !> \brief ...
2941 : !> \param ca ...
2942 : !> \param a ...
2943 : !> \param bfun ...
2944 : !> \param grid_atom ...
2945 : !> \param l ...
2946 : ! **************************************************************************************************
2947 36 : SUBROUTINE project_function_b(ca, a, bfun, grid_atom, l)
2948 : ! project function f on ca
2949 : REAL(KIND=dp), DIMENSION(:), INTENT(OUT) :: ca
2950 : REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: a, bfun
2951 : TYPE(grid_atom_type), POINTER :: grid_atom
2952 : INTEGER, INTENT(IN) :: l
2953 :
2954 : INTEGER :: i, info, n, nr
2955 36 : INTEGER, ALLOCATABLE, DIMENSION(:) :: ipiv
2956 36 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: afun
2957 36 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: smat, v
2958 :
2959 36 : n = SIZE(ca)
2960 36 : nr = grid_atom%nr
2961 360 : ALLOCATE (smat(n, n), v(n, 1), ipiv(n), afun(nr))
2962 :
2963 36 : CALL sg_overlap(smat, l, a, a)
2964 468 : DO i = 1, n
2965 22032 : afun(:) = grid_atom%rad(:)**l*EXP(-a(i)*grid_atom%rad2(:))
2966 22068 : v(i, 1) = SUM(afun(:)*bfun(:)*grid_atom%wr(:))
2967 : END DO
2968 36 : CALL lapack_sgesv(n, 1, smat, n, ipiv, v, n, info)
2969 36 : CPASSERT(info == 0)
2970 468 : ca(:) = v(:, 1)
2971 :
2972 36 : DEALLOCATE (smat, v, ipiv, afun)
2973 :
2974 36 : END SUBROUTINE project_function_b
2975 :
2976 : ! **************************************************************************************************
2977 : !> \brief Performs printing of cube files from local energy
2978 : !> \param input input
2979 : !> \param logger the logger
2980 : !> \param qs_env the qs_env in which the qs_env lives
2981 : !> \par History
2982 : !> 07.2019 created
2983 : !> \author JGH
2984 : ! **************************************************************************************************
2985 10821 : SUBROUTINE qs_scf_post_local_energy(input, logger, qs_env)
2986 : TYPE(section_vals_type), POINTER :: input
2987 : TYPE(cp_logger_type), POINTER :: logger
2988 : TYPE(qs_environment_type), POINTER :: qs_env
2989 :
2990 : CHARACTER(len=*), PARAMETER :: routineN = 'qs_scf_post_local_energy'
2991 :
2992 : CHARACTER(LEN=default_path_length) :: filename, my_pos_cube
2993 : INTEGER :: handle, io_unit, natom, unit_nr
2994 : LOGICAL :: append_cube, gapw, gapw_xc, mpi_io
2995 : TYPE(dft_control_type), POINTER :: dft_control
2996 : TYPE(particle_list_type), POINTER :: particles
2997 : TYPE(pw_env_type), POINTER :: pw_env
2998 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
2999 : TYPE(pw_r3d_rs_type) :: eden
3000 : TYPE(qs_subsys_type), POINTER :: subsys
3001 : TYPE(section_vals_type), POINTER :: dft_section
3002 :
3003 10821 : CALL timeset(routineN, handle)
3004 10821 : io_unit = cp_logger_get_default_io_unit(logger)
3005 10821 : IF (BTEST(cp_print_key_should_output(logger%iter_info, input, &
3006 : "DFT%PRINT%LOCAL_ENERGY_CUBE"), cp_p_file)) THEN
3007 32 : dft_section => section_vals_get_subs_vals(input, "DFT")
3008 32 : CALL get_qs_env(qs_env=qs_env, dft_control=dft_control, natom=natom)
3009 32 : gapw = dft_control%qs_control%gapw
3010 32 : gapw_xc = dft_control%qs_control%gapw_xc
3011 32 : CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, subsys=subsys)
3012 32 : CALL qs_subsys_get(subsys, particles=particles)
3013 32 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
3014 32 : CALL auxbas_pw_pool%create_pw(eden)
3015 : !
3016 32 : CALL qs_local_energy(qs_env, eden)
3017 : !
3018 32 : append_cube = section_get_lval(input, "DFT%PRINT%LOCAL_ENERGY_CUBE%APPEND")
3019 32 : IF (append_cube) THEN
3020 0 : my_pos_cube = "APPEND"
3021 : ELSE
3022 32 : my_pos_cube = "REWIND"
3023 : END IF
3024 32 : mpi_io = .TRUE.
3025 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%LOCAL_ENERGY_CUBE", &
3026 : extension=".cube", middle_name="local_energy", &
3027 32 : file_position=my_pos_cube, mpi_io=mpi_io)
3028 : CALL cp_pw_to_cube(eden, &
3029 : unit_nr, "LOCAL ENERGY", particles=particles, &
3030 : stride=section_get_ivals(dft_section, &
3031 32 : "PRINT%LOCAL_ENERGY_CUBE%STRIDE"), mpi_io=mpi_io)
3032 32 : IF (io_unit > 0) THEN
3033 16 : INQUIRE (UNIT=unit_nr, NAME=filename)
3034 16 : IF (gapw .OR. gapw_xc) THEN
3035 : WRITE (UNIT=io_unit, FMT="(/,T3,A,A)") &
3036 0 : "The soft part of the local energy is written to the file: ", TRIM(ADJUSTL(filename))
3037 : ELSE
3038 : WRITE (UNIT=io_unit, FMT="(/,T3,A,A)") &
3039 16 : "The local energy is written to the file: ", TRIM(ADJUSTL(filename))
3040 : END IF
3041 : END IF
3042 : CALL cp_print_key_finished_output(unit_nr, logger, input, &
3043 32 : "DFT%PRINT%LOCAL_ENERGY_CUBE", mpi_io=mpi_io)
3044 : !
3045 32 : CALL auxbas_pw_pool%give_back_pw(eden)
3046 : END IF
3047 10821 : CALL timestop(handle)
3048 :
3049 10821 : END SUBROUTINE qs_scf_post_local_energy
3050 :
3051 : ! **************************************************************************************************
3052 : !> \brief Performs printing of cube files from local energy
3053 : !> \param input input
3054 : !> \param logger the logger
3055 : !> \param qs_env the qs_env in which the qs_env lives
3056 : !> \par History
3057 : !> 07.2019 created
3058 : !> \author JGH
3059 : ! **************************************************************************************************
3060 10821 : SUBROUTINE qs_scf_post_local_stress(input, logger, qs_env)
3061 : TYPE(section_vals_type), POINTER :: input
3062 : TYPE(cp_logger_type), POINTER :: logger
3063 : TYPE(qs_environment_type), POINTER :: qs_env
3064 :
3065 : CHARACTER(len=*), PARAMETER :: routineN = 'qs_scf_post_local_stress'
3066 :
3067 : CHARACTER(LEN=default_path_length) :: filename, my_pos_cube
3068 : INTEGER :: handle, io_unit, natom, unit_nr
3069 : LOGICAL :: append_cube, gapw, gapw_xc, mpi_io
3070 : REAL(KIND=dp) :: beta
3071 : TYPE(dft_control_type), POINTER :: dft_control
3072 : TYPE(particle_list_type), POINTER :: particles
3073 : TYPE(pw_env_type), POINTER :: pw_env
3074 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
3075 : TYPE(pw_r3d_rs_type) :: stress
3076 : TYPE(qs_subsys_type), POINTER :: subsys
3077 : TYPE(section_vals_type), POINTER :: dft_section
3078 :
3079 10821 : CALL timeset(routineN, handle)
3080 10821 : io_unit = cp_logger_get_default_io_unit(logger)
3081 10821 : IF (BTEST(cp_print_key_should_output(logger%iter_info, input, &
3082 : "DFT%PRINT%LOCAL_STRESS_CUBE"), cp_p_file)) THEN
3083 30 : dft_section => section_vals_get_subs_vals(input, "DFT")
3084 30 : CALL get_qs_env(qs_env=qs_env, dft_control=dft_control, natom=natom)
3085 30 : gapw = dft_control%qs_control%gapw
3086 30 : gapw_xc = dft_control%qs_control%gapw_xc
3087 30 : CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, subsys=subsys)
3088 30 : CALL qs_subsys_get(subsys, particles=particles)
3089 30 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
3090 30 : CALL auxbas_pw_pool%create_pw(stress)
3091 : !
3092 : ! use beta=0: kinetic energy density in symmetric form
3093 30 : beta = 0.0_dp
3094 30 : CALL qs_local_stress(qs_env, beta=beta)
3095 : !
3096 30 : append_cube = section_get_lval(input, "DFT%PRINT%LOCAL_STRESS_CUBE%APPEND")
3097 30 : IF (append_cube) THEN
3098 0 : my_pos_cube = "APPEND"
3099 : ELSE
3100 30 : my_pos_cube = "REWIND"
3101 : END IF
3102 30 : mpi_io = .TRUE.
3103 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%LOCAL_STRESS_CUBE", &
3104 : extension=".cube", middle_name="local_stress", &
3105 30 : file_position=my_pos_cube, mpi_io=mpi_io)
3106 : CALL cp_pw_to_cube(stress, &
3107 : unit_nr, "LOCAL STRESS", particles=particles, &
3108 : stride=section_get_ivals(dft_section, &
3109 30 : "PRINT%LOCAL_STRESS_CUBE%STRIDE"), mpi_io=mpi_io)
3110 30 : IF (io_unit > 0) THEN
3111 15 : INQUIRE (UNIT=unit_nr, NAME=filename)
3112 15 : WRITE (UNIT=io_unit, FMT="(/,T3,A)") "Write 1/3*Tr(sigma) to cube file"
3113 15 : IF (gapw .OR. gapw_xc) THEN
3114 : WRITE (UNIT=io_unit, FMT="(T3,A,A)") &
3115 0 : "The soft part of the local stress is written to the file: ", TRIM(ADJUSTL(filename))
3116 : ELSE
3117 : WRITE (UNIT=io_unit, FMT="(T3,A,A)") &
3118 15 : "The local stress is written to the file: ", TRIM(ADJUSTL(filename))
3119 : END IF
3120 : END IF
3121 : CALL cp_print_key_finished_output(unit_nr, logger, input, &
3122 30 : "DFT%PRINT%LOCAL_STRESS_CUBE", mpi_io=mpi_io)
3123 : !
3124 30 : CALL auxbas_pw_pool%give_back_pw(stress)
3125 : END IF
3126 :
3127 10821 : CALL timestop(handle)
3128 :
3129 10821 : END SUBROUTINE qs_scf_post_local_stress
3130 :
3131 : ! **************************************************************************************************
3132 : !> \brief Performs printing of cube files related to the implicit Poisson solver
3133 : !> \param input input
3134 : !> \param logger the logger
3135 : !> \param qs_env the qs_env in which the qs_env lives
3136 : !> \par History
3137 : !> 03.2016 refactored from write_mo_free_results [Hossein Bani-Hashemian]
3138 : !> \author Mohammad Hossein Bani-Hashemian
3139 : ! **************************************************************************************************
3140 10821 : SUBROUTINE qs_scf_post_ps_implicit(input, logger, qs_env)
3141 : TYPE(section_vals_type), POINTER :: input
3142 : TYPE(cp_logger_type), POINTER :: logger
3143 : TYPE(qs_environment_type), POINTER :: qs_env
3144 :
3145 : CHARACTER(len=*), PARAMETER :: routineN = 'qs_scf_post_ps_implicit'
3146 :
3147 : CHARACTER(LEN=default_path_length) :: filename, my_pos_cube
3148 : INTEGER :: boundary_condition, handle, i, j, &
3149 : n_cstr, n_tiles, unit_nr
3150 : LOGICAL :: append_cube, do_cstr_charge_cube, do_dielectric_cube, do_dirichlet_bc_cube, &
3151 : has_dirichlet_bc, has_implicit_ps, mpi_io, tile_cubes
3152 : TYPE(particle_list_type), POINTER :: particles
3153 : TYPE(pw_env_type), POINTER :: pw_env
3154 : TYPE(pw_poisson_type), POINTER :: poisson_env
3155 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
3156 : TYPE(pw_r3d_rs_type) :: aux_r
3157 : TYPE(pw_r3d_rs_type), POINTER :: dirichlet_tile
3158 : TYPE(qs_subsys_type), POINTER :: subsys
3159 : TYPE(section_vals_type), POINTER :: dft_section
3160 :
3161 10821 : CALL timeset(routineN, handle)
3162 :
3163 10821 : NULLIFY (pw_env, auxbas_pw_pool, dft_section, particles)
3164 :
3165 10821 : dft_section => section_vals_get_subs_vals(input, "DFT")
3166 10821 : CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, subsys=subsys)
3167 10821 : CALL qs_subsys_get(subsys, particles=particles)
3168 10821 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
3169 :
3170 10821 : has_implicit_ps = .FALSE.
3171 10821 : CALL get_qs_env(qs_env=qs_env, pw_env=pw_env)
3172 10821 : IF (pw_env%poisson_env%parameters%solver .EQ. pw_poisson_implicit) has_implicit_ps = .TRUE.
3173 :
3174 : ! Write the dielectric constant into a cube file
3175 : do_dielectric_cube = BTEST(cp_print_key_should_output(logger%iter_info, input, &
3176 10821 : "DFT%PRINT%IMPLICIT_PSOLVER%DIELECTRIC_CUBE"), cp_p_file)
3177 10821 : IF (has_implicit_ps .AND. do_dielectric_cube) THEN
3178 0 : append_cube = section_get_lval(input, "DFT%PRINT%IMPLICIT_PSOLVER%DIELECTRIC_CUBE%APPEND")
3179 0 : my_pos_cube = "REWIND"
3180 0 : IF (append_cube) THEN
3181 0 : my_pos_cube = "APPEND"
3182 : END IF
3183 0 : mpi_io = .TRUE.
3184 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%IMPLICIT_PSOLVER%DIELECTRIC_CUBE", &
3185 : extension=".cube", middle_name="DIELECTRIC_CONSTANT", file_position=my_pos_cube, &
3186 0 : mpi_io=mpi_io)
3187 0 : CALL pw_env_get(pw_env, poisson_env=poisson_env, auxbas_pw_pool=auxbas_pw_pool)
3188 0 : CALL auxbas_pw_pool%create_pw(aux_r)
3189 :
3190 0 : boundary_condition = pw_env%poisson_env%parameters%ps_implicit_params%boundary_condition
3191 0 : SELECT CASE (boundary_condition)
3192 : CASE (PERIODIC_BC, MIXED_PERIODIC_BC)
3193 0 : CALL pw_copy(poisson_env%implicit_env%dielectric%eps, aux_r)
3194 : CASE (MIXED_BC, NEUMANN_BC)
3195 : CALL pw_shrink(pw_env%poisson_env%parameters%ps_implicit_params%neumann_directions, &
3196 : pw_env%poisson_env%implicit_env%dct_env%dests_shrink, &
3197 : pw_env%poisson_env%implicit_env%dct_env%srcs_shrink, &
3198 : pw_env%poisson_env%implicit_env%dct_env%bounds_local_shftd, &
3199 0 : poisson_env%implicit_env%dielectric%eps, aux_r)
3200 : END SELECT
3201 :
3202 : CALL cp_pw_to_cube(aux_r, unit_nr, "DIELECTRIC CONSTANT", particles=particles, &
3203 : stride=section_get_ivals(dft_section, "PRINT%IMPLICIT_PSOLVER%DIELECTRIC_CUBE%STRIDE"), &
3204 0 : mpi_io=mpi_io)
3205 : CALL cp_print_key_finished_output(unit_nr, logger, input, &
3206 0 : "DFT%PRINT%IMPLICIT_PSOLVER%DIELECTRIC_CUBE", mpi_io=mpi_io)
3207 :
3208 0 : CALL auxbas_pw_pool%give_back_pw(aux_r)
3209 : END IF
3210 :
3211 : ! Write Dirichlet constraint charges into a cube file
3212 : do_cstr_charge_cube = BTEST(cp_print_key_should_output(logger%iter_info, input, &
3213 10821 : "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_CSTR_CHARGE_CUBE"), cp_p_file)
3214 :
3215 10821 : has_dirichlet_bc = .FALSE.
3216 10821 : IF (has_implicit_ps) THEN
3217 88 : boundary_condition = pw_env%poisson_env%parameters%ps_implicit_params%boundary_condition
3218 88 : IF (boundary_condition .EQ. MIXED_PERIODIC_BC .OR. boundary_condition .EQ. MIXED_BC) THEN
3219 62 : has_dirichlet_bc = .TRUE.
3220 : END IF
3221 : END IF
3222 :
3223 10821 : IF (has_implicit_ps .AND. do_cstr_charge_cube .AND. has_dirichlet_bc) THEN
3224 : append_cube = section_get_lval(input, &
3225 0 : "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_CSTR_CHARGE_CUBE%APPEND")
3226 0 : my_pos_cube = "REWIND"
3227 0 : IF (append_cube) THEN
3228 0 : my_pos_cube = "APPEND"
3229 : END IF
3230 0 : mpi_io = .TRUE.
3231 : unit_nr = cp_print_key_unit_nr(logger, input, &
3232 : "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_CSTR_CHARGE_CUBE", &
3233 : extension=".cube", middle_name="dirichlet_cstr_charge", file_position=my_pos_cube, &
3234 0 : mpi_io=mpi_io)
3235 0 : CALL pw_env_get(pw_env, poisson_env=poisson_env, auxbas_pw_pool=auxbas_pw_pool)
3236 0 : CALL auxbas_pw_pool%create_pw(aux_r)
3237 :
3238 0 : boundary_condition = pw_env%poisson_env%parameters%ps_implicit_params%boundary_condition
3239 0 : SELECT CASE (boundary_condition)
3240 : CASE (MIXED_PERIODIC_BC)
3241 0 : CALL pw_copy(poisson_env%implicit_env%cstr_charge, aux_r)
3242 : CASE (MIXED_BC)
3243 : CALL pw_shrink(pw_env%poisson_env%parameters%ps_implicit_params%neumann_directions, &
3244 : pw_env%poisson_env%implicit_env%dct_env%dests_shrink, &
3245 : pw_env%poisson_env%implicit_env%dct_env%srcs_shrink, &
3246 : pw_env%poisson_env%implicit_env%dct_env%bounds_local_shftd, &
3247 0 : poisson_env%implicit_env%cstr_charge, aux_r)
3248 : END SELECT
3249 :
3250 : CALL cp_pw_to_cube(aux_r, unit_nr, "DIRICHLET CONSTRAINT CHARGE", particles=particles, &
3251 : stride=section_get_ivals(dft_section, "PRINT%IMPLICIT_PSOLVER%DIRICHLET_CSTR_CHARGE_CUBE%STRIDE"), &
3252 0 : mpi_io=mpi_io)
3253 : CALL cp_print_key_finished_output(unit_nr, logger, input, &
3254 0 : "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_CSTR_CHARGE_CUBE", mpi_io=mpi_io)
3255 :
3256 0 : CALL auxbas_pw_pool%give_back_pw(aux_r)
3257 : END IF
3258 :
3259 : ! Write Dirichlet type constranits into cube files
3260 : do_dirichlet_bc_cube = BTEST(cp_print_key_should_output(logger%iter_info, input, &
3261 10821 : "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE"), cp_p_file)
3262 10821 : has_dirichlet_bc = .FALSE.
3263 10821 : IF (has_implicit_ps) THEN
3264 88 : boundary_condition = pw_env%poisson_env%parameters%ps_implicit_params%boundary_condition
3265 88 : IF (boundary_condition .EQ. MIXED_PERIODIC_BC .OR. boundary_condition .EQ. MIXED_BC) THEN
3266 62 : has_dirichlet_bc = .TRUE.
3267 : END IF
3268 : END IF
3269 :
3270 10821 : IF (has_implicit_ps .AND. has_dirichlet_bc .AND. do_dirichlet_bc_cube) THEN
3271 0 : append_cube = section_get_lval(input, "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE%APPEND")
3272 0 : my_pos_cube = "REWIND"
3273 0 : IF (append_cube) THEN
3274 0 : my_pos_cube = "APPEND"
3275 : END IF
3276 0 : tile_cubes = section_get_lval(input, "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE%TILE_CUBES")
3277 :
3278 0 : CALL pw_env_get(pw_env, poisson_env=poisson_env, auxbas_pw_pool=auxbas_pw_pool)
3279 0 : CALL auxbas_pw_pool%create_pw(aux_r)
3280 0 : CALL pw_zero(aux_r)
3281 :
3282 0 : IF (tile_cubes) THEN
3283 : ! one cube file per tile
3284 0 : n_cstr = SIZE(poisson_env%implicit_env%contacts)
3285 0 : DO j = 1, n_cstr
3286 0 : n_tiles = poisson_env%implicit_env%contacts(j)%dirichlet_bc%n_tiles
3287 0 : DO i = 1, n_tiles
3288 : filename = "dirichlet_cstr_"//TRIM(ADJUSTL(cp_to_string(j)))// &
3289 0 : "_tile_"//TRIM(ADJUSTL(cp_to_string(i)))
3290 0 : mpi_io = .TRUE.
3291 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE", &
3292 : extension=".cube", middle_name=filename, file_position=my_pos_cube, &
3293 0 : mpi_io=mpi_io)
3294 :
3295 0 : CALL pw_copy(poisson_env%implicit_env%contacts(j)%dirichlet_bc%tiles(i)%tile%tile_pw, aux_r)
3296 :
3297 : CALL cp_pw_to_cube(aux_r, unit_nr, "DIRICHLET TYPE CONSTRAINT", particles=particles, &
3298 : stride=section_get_ivals(dft_section, "PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE%STRIDE"), &
3299 0 : mpi_io=mpi_io)
3300 : CALL cp_print_key_finished_output(unit_nr, logger, input, &
3301 0 : "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE", mpi_io=mpi_io)
3302 : END DO
3303 : END DO
3304 : ELSE
3305 : ! a single cube file
3306 0 : NULLIFY (dirichlet_tile)
3307 0 : ALLOCATE (dirichlet_tile)
3308 0 : CALL auxbas_pw_pool%create_pw(dirichlet_tile)
3309 0 : CALL pw_zero(dirichlet_tile)
3310 0 : mpi_io = .TRUE.
3311 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE", &
3312 : extension=".cube", middle_name="DIRICHLET_CSTR", file_position=my_pos_cube, &
3313 0 : mpi_io=mpi_io)
3314 :
3315 0 : n_cstr = SIZE(poisson_env%implicit_env%contacts)
3316 0 : DO j = 1, n_cstr
3317 0 : n_tiles = poisson_env%implicit_env%contacts(j)%dirichlet_bc%n_tiles
3318 0 : DO i = 1, n_tiles
3319 0 : CALL pw_copy(poisson_env%implicit_env%contacts(j)%dirichlet_bc%tiles(i)%tile%tile_pw, dirichlet_tile)
3320 0 : CALL pw_axpy(dirichlet_tile, aux_r)
3321 : END DO
3322 : END DO
3323 :
3324 : CALL cp_pw_to_cube(aux_r, unit_nr, "DIRICHLET TYPE CONSTRAINT", particles=particles, &
3325 : stride=section_get_ivals(dft_section, "PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE%STRIDE"), &
3326 0 : mpi_io=mpi_io)
3327 : CALL cp_print_key_finished_output(unit_nr, logger, input, &
3328 0 : "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE", mpi_io=mpi_io)
3329 0 : CALL auxbas_pw_pool%give_back_pw(dirichlet_tile)
3330 0 : DEALLOCATE (dirichlet_tile)
3331 : END IF
3332 :
3333 0 : CALL auxbas_pw_pool%give_back_pw(aux_r)
3334 : END IF
3335 :
3336 10821 : CALL timestop(handle)
3337 :
3338 10821 : END SUBROUTINE qs_scf_post_ps_implicit
3339 :
3340 : !**************************************************************************************************
3341 : !> \brief write an adjacency (interaction) matrix
3342 : !> \param qs_env qs environment
3343 : !> \param input the input
3344 : !> \author Mohammad Hossein Bani-Hashemian
3345 : ! **************************************************************************************************
3346 10821 : SUBROUTINE write_adjacency_matrix(qs_env, input)
3347 : TYPE(qs_environment_type), POINTER :: qs_env
3348 : TYPE(section_vals_type), POINTER :: input
3349 :
3350 : CHARACTER(len=*), PARAMETER :: routineN = 'write_adjacency_matrix'
3351 :
3352 : INTEGER :: adjm_size, colind, handle, iatom, ikind, &
3353 : ind, jatom, jkind, k, natom, nkind, &
3354 : output_unit, rowind, unit_nr
3355 10821 : INTEGER, ALLOCATABLE, DIMENSION(:) :: interact_adjm
3356 : LOGICAL :: do_adjm_write, do_symmetric
3357 : TYPE(cp_logger_type), POINTER :: logger
3358 10821 : TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list_a, basis_set_list_b
3359 : TYPE(gto_basis_set_type), POINTER :: basis_set_a, basis_set_b
3360 : TYPE(mp_para_env_type), POINTER :: para_env
3361 : TYPE(neighbor_list_iterator_p_type), &
3362 10821 : DIMENSION(:), POINTER :: nl_iterator
3363 : TYPE(neighbor_list_set_p_type), DIMENSION(:), &
3364 10821 : POINTER :: nl
3365 10821 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
3366 : TYPE(section_vals_type), POINTER :: dft_section
3367 :
3368 10821 : CALL timeset(routineN, handle)
3369 :
3370 10821 : NULLIFY (dft_section)
3371 :
3372 10821 : logger => cp_get_default_logger()
3373 10821 : output_unit = cp_logger_get_default_io_unit(logger)
3374 :
3375 10821 : dft_section => section_vals_get_subs_vals(input, "DFT")
3376 : do_adjm_write = BTEST(cp_print_key_should_output(logger%iter_info, dft_section, &
3377 10821 : "PRINT%ADJMAT_WRITE"), cp_p_file)
3378 :
3379 10821 : IF (do_adjm_write) THEN
3380 28 : NULLIFY (qs_kind_set, nl_iterator)
3381 28 : NULLIFY (basis_set_list_a, basis_set_list_b, basis_set_a, basis_set_b)
3382 :
3383 28 : CALL get_qs_env(qs_env, qs_kind_set=qs_kind_set, sab_orb=nl, natom=natom, para_env=para_env)
3384 :
3385 28 : nkind = SIZE(qs_kind_set)
3386 28 : CPASSERT(SIZE(nl) .GT. 0)
3387 28 : CALL get_neighbor_list_set_p(neighbor_list_sets=nl, symmetric=do_symmetric)
3388 28 : CPASSERT(do_symmetric)
3389 216 : ALLOCATE (basis_set_list_a(nkind), basis_set_list_b(nkind))
3390 28 : CALL basis_set_list_setup(basis_set_list_a, "ORB", qs_kind_set)
3391 28 : CALL basis_set_list_setup(basis_set_list_b, "ORB", qs_kind_set)
3392 :
3393 28 : adjm_size = ((natom + 1)*natom)/2
3394 84 : ALLOCATE (interact_adjm(4*adjm_size))
3395 620 : interact_adjm = 0
3396 :
3397 28 : NULLIFY (nl_iterator)
3398 28 : CALL neighbor_list_iterator_create(nl_iterator, nl)
3399 2021 : DO WHILE (neighbor_list_iterate(nl_iterator) .EQ. 0)
3400 : CALL get_iterator_info(nl_iterator, &
3401 : ikind=ikind, jkind=jkind, &
3402 1993 : iatom=iatom, jatom=jatom)
3403 :
3404 1993 : basis_set_a => basis_set_list_a(ikind)%gto_basis_set
3405 1993 : IF (.NOT. ASSOCIATED(basis_set_a)) CYCLE
3406 1993 : basis_set_b => basis_set_list_b(jkind)%gto_basis_set
3407 1993 : IF (.NOT. ASSOCIATED(basis_set_b)) CYCLE
3408 :
3409 : ! move everything to the upper triangular part
3410 1993 : IF (iatom .LE. jatom) THEN
3411 : rowind = iatom
3412 : colind = jatom
3413 : ELSE
3414 670 : rowind = jatom
3415 670 : colind = iatom
3416 : ! swap the kinds too
3417 : ikind = ikind + jkind
3418 670 : jkind = ikind - jkind
3419 670 : ikind = ikind - jkind
3420 : END IF
3421 :
3422 : ! indexing upper triangular matrix
3423 1993 : ind = adjm_size - (natom - rowind + 1)*((natom - rowind + 1) + 1)/2 + colind - rowind + 1
3424 : ! convert the upper triangular matrix into a adjm_size x 4 matrix
3425 : ! columns are: iatom, jatom, ikind, jkind
3426 1993 : interact_adjm((ind - 1)*4 + 1) = rowind
3427 1993 : interact_adjm((ind - 1)*4 + 2) = colind
3428 1993 : interact_adjm((ind - 1)*4 + 3) = ikind
3429 1993 : interact_adjm((ind - 1)*4 + 4) = jkind
3430 : END DO
3431 :
3432 28 : CALL para_env%sum(interact_adjm)
3433 :
3434 : unit_nr = cp_print_key_unit_nr(logger, dft_section, "PRINT%ADJMAT_WRITE", &
3435 : extension=".adjmat", file_form="FORMATTED", &
3436 28 : file_status="REPLACE")
3437 28 : IF (unit_nr .GT. 0) THEN
3438 14 : WRITE (unit_nr, "(1A,2X,1A,5X,1A,4X,A5,3X,A5)") "#", "iatom", "jatom", "ikind", "jkind"
3439 88 : DO k = 1, 4*adjm_size, 4
3440 : ! print only the interacting atoms
3441 88 : IF (interact_adjm(k) .GT. 0 .AND. interact_adjm(k + 1) .GT. 0) THEN
3442 74 : WRITE (unit_nr, "(I8,2X,I8,3X,I6,2X,I6)") interact_adjm(k:k + 3)
3443 : END IF
3444 : END DO
3445 : END IF
3446 :
3447 28 : CALL cp_print_key_finished_output(unit_nr, logger, dft_section, "PRINT%ADJMAT_WRITE")
3448 :
3449 28 : CALL neighbor_list_iterator_release(nl_iterator)
3450 56 : DEALLOCATE (basis_set_list_a, basis_set_list_b)
3451 : END IF
3452 :
3453 10821 : CALL timestop(handle)
3454 :
3455 21642 : END SUBROUTINE write_adjacency_matrix
3456 :
3457 : ! **************************************************************************************************
3458 : !> \brief Updates Hartree potential with MP2 density. Important for REPEAT charges
3459 : !> \param rho ...
3460 : !> \param qs_env ...
3461 : !> \author Vladimir Rybkin
3462 : ! **************************************************************************************************
3463 310 : SUBROUTINE update_hartree_with_mp2(rho, qs_env)
3464 : TYPE(qs_rho_type), POINTER :: rho
3465 : TYPE(qs_environment_type), POINTER :: qs_env
3466 :
3467 : LOGICAL :: use_virial
3468 : TYPE(pw_c1d_gs_type) :: rho_tot_gspace, v_hartree_gspace
3469 : TYPE(pw_c1d_gs_type), POINTER :: rho_core
3470 : TYPE(pw_env_type), POINTER :: pw_env
3471 : TYPE(pw_poisson_type), POINTER :: poisson_env
3472 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
3473 : TYPE(pw_r3d_rs_type), POINTER :: v_hartree_rspace
3474 : TYPE(qs_energy_type), POINTER :: energy
3475 : TYPE(virial_type), POINTER :: virial
3476 :
3477 310 : NULLIFY (auxbas_pw_pool, pw_env, poisson_env, energy, rho_core, v_hartree_rspace, virial)
3478 : CALL get_qs_env(qs_env, pw_env=pw_env, energy=energy, &
3479 : rho_core=rho_core, virial=virial, &
3480 310 : v_hartree_rspace=v_hartree_rspace)
3481 :
3482 310 : use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
3483 :
3484 : IF (.NOT. use_virial) THEN
3485 :
3486 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
3487 260 : poisson_env=poisson_env)
3488 260 : CALL auxbas_pw_pool%create_pw(v_hartree_gspace)
3489 260 : CALL auxbas_pw_pool%create_pw(rho_tot_gspace)
3490 :
3491 260 : CALL calc_rho_tot_gspace(rho_tot_gspace, qs_env, rho)
3492 : CALL pw_poisson_solve(poisson_env, rho_tot_gspace, energy%hartree, &
3493 260 : v_hartree_gspace, rho_core=rho_core)
3494 :
3495 260 : CALL pw_transfer(v_hartree_gspace, v_hartree_rspace)
3496 260 : CALL pw_scale(v_hartree_rspace, v_hartree_rspace%pw_grid%dvol)
3497 :
3498 260 : CALL auxbas_pw_pool%give_back_pw(v_hartree_gspace)
3499 260 : CALL auxbas_pw_pool%give_back_pw(rho_tot_gspace)
3500 : END IF
3501 :
3502 310 : END SUBROUTINE update_hartree_with_mp2
3503 :
3504 : END MODULE qs_scf_post_gpw
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