Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief 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_output_handling_openpmd, ONLY: cp_openpmd_close_iterations,&
55 : cp_openpmd_print_key_finished_output,&
56 : cp_openpmd_print_key_unit_nr
57 : USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube
58 : USE cp_realspace_grid_openpmd, ONLY: cp_pw_to_openpmd
59 : USE dct, ONLY: pw_shrink
60 : USE ed_analysis, ONLY: edmf_analysis
61 : USE eeq_method, ONLY: eeq_print
62 : USE et_coupling_types, ONLY: set_et_coupling_type
63 : USE hfx_ri, ONLY: print_ri_hfx
64 : USE hirshfeld_methods, ONLY: comp_hirshfeld_charges,&
65 : comp_hirshfeld_i_charges,&
66 : create_shape_function,&
67 : save_hirshfeld_charges,&
68 : write_hirshfeld_charges
69 : USE hirshfeld_types, ONLY: create_hirshfeld_type,&
70 : hirshfeld_type,&
71 : release_hirshfeld_type,&
72 : set_hirshfeld_info
73 : USE iao_analysis, ONLY: iao_wfn_analysis
74 : USE iao_types, ONLY: iao_env_type,&
75 : iao_read_input
76 : USE input_constants, ONLY: &
77 : do_loc_both, do_loc_homo, do_loc_jacobi, do_loc_lumo, do_loc_mixed, do_loc_none, &
78 : ot_precond_full_all, radius_covalent, radius_user, ref_charge_atomic, ref_charge_mulliken
79 : USE input_section_types, ONLY: section_get_ival,&
80 : section_get_ivals,&
81 : section_get_lval,&
82 : section_get_rval,&
83 : section_vals_get,&
84 : section_vals_get_subs_vals,&
85 : section_vals_type,&
86 : section_vals_val_get
87 : USE kinds, ONLY: default_path_length,&
88 : default_string_length,&
89 : dp
90 : USE kpoint_mo_dump, ONLY: write_kpoint_mo_data
91 : USE kpoint_types, ONLY: kpoint_type
92 : USE mao_wfn_analysis, ONLY: mao_analysis
93 : USE mathconstants, ONLY: pi
94 : USE memory_utilities, ONLY: reallocate
95 : USE message_passing, ONLY: mp_para_env_type
96 : USE minbas_wfn_analysis, ONLY: minbas_analysis
97 : USE molden_utils, ONLY: write_mos_molden
98 : USE molecule_types, ONLY: molecule_type
99 : USE mulliken, ONLY: mulliken_charges
100 : USE orbital_pointers, ONLY: indso
101 : USE particle_list_types, ONLY: particle_list_type
102 : USE particle_types, ONLY: particle_type
103 : USE physcon, ONLY: angstrom,&
104 : evolt
105 : USE population_analyses, ONLY: lowdin_population_analysis,&
106 : mulliken_population_analysis
107 : USE preconditioner_types, ONLY: preconditioner_type
108 : USE ps_implicit_types, ONLY: MIXED_BC,&
109 : MIXED_PERIODIC_BC,&
110 : NEUMANN_BC,&
111 : PERIODIC_BC
112 : USE pw_env_types, ONLY: pw_env_get,&
113 : pw_env_type
114 : USE pw_grids, ONLY: get_pw_grid_info
115 : USE pw_methods, ONLY: pw_axpy,&
116 : pw_copy,&
117 : pw_derive,&
118 : pw_integrate_function,&
119 : pw_scale,&
120 : pw_transfer,&
121 : pw_zero
122 : USE pw_poisson_methods, ONLY: pw_poisson_solve
123 : USE pw_poisson_types, ONLY: pw_poisson_implicit,&
124 : pw_poisson_type
125 : USE pw_pool_types, ONLY: pw_pool_p_type,&
126 : pw_pool_type
127 : USE pw_types, ONLY: pw_c1d_gs_type,&
128 : pw_r3d_rs_type
129 : USE qs_chargemol, ONLY: write_wfx
130 : USE qs_collocate_density, ONLY: calculate_rho_resp_all,&
131 : calculate_wavefunction
132 : USE qs_commutators, ONLY: build_com_hr_matrix
133 : USE qs_core_energies, ONLY: calculate_ptrace
134 : USE qs_dos, ONLY: calculate_dos,&
135 : calculate_dos_kp
136 : USE qs_electric_field_gradient, ONLY: qs_efg_calc
137 : USE qs_elf_methods, ONLY: qs_elf_calc
138 : USE qs_energy_types, ONLY: qs_energy_type
139 : USE qs_energy_window, ONLY: energy_windows
140 : USE qs_environment_types, ONLY: get_qs_env,&
141 : qs_environment_type,&
142 : set_qs_env
143 : USE qs_epr_hyp, ONLY: qs_epr_hyp_calc
144 : USE qs_grid_atom, ONLY: grid_atom_type
145 : USE qs_integral_utils, ONLY: basis_set_list_setup
146 : USE qs_kind_types, ONLY: get_qs_kind,&
147 : qs_kind_type
148 : USE qs_ks_methods, ONLY: calc_rho_tot_gspace,&
149 : qs_ks_update_qs_env
150 : USE qs_ks_types, ONLY: qs_ks_did_change
151 : USE qs_loc_dipole, ONLY: loc_dipole
152 : USE qs_loc_states, ONLY: get_localization_info
153 : USE qs_loc_types, ONLY: qs_loc_env_create,&
154 : qs_loc_env_release,&
155 : qs_loc_env_type
156 : USE qs_loc_utils, ONLY: loc_write_restart,&
157 : qs_loc_control_init,&
158 : qs_loc_env_init,&
159 : qs_loc_init,&
160 : retain_history
161 : USE qs_local_properties, ONLY: qs_local_energy,&
162 : qs_local_stress
163 : USE qs_mo_io, ONLY: write_dm_binary_restart
164 : USE qs_mo_methods, ONLY: calculate_subspace_eigenvalues,&
165 : make_mo_eig
166 : USE qs_mo_occupation, ONLY: set_mo_occupation
167 : USE qs_mo_types, ONLY: get_mo_set,&
168 : mo_set_type
169 : USE qs_moments, ONLY: qs_moment_berry_phase,&
170 : qs_moment_kpoints,&
171 : qs_moment_locop
172 : USE qs_neighbor_list_types, ONLY: get_iterator_info,&
173 : get_neighbor_list_set_p,&
174 : neighbor_list_iterate,&
175 : neighbor_list_iterator_create,&
176 : neighbor_list_iterator_p_type,&
177 : neighbor_list_iterator_release,&
178 : neighbor_list_set_p_type
179 : USE qs_ot_eigensolver, ONLY: ot_eigensolver
180 : USE qs_pdos, ONLY: calculate_projected_dos
181 : USE qs_resp, ONLY: resp_fit
182 : USE qs_rho0_types, ONLY: get_rho0_mpole,&
183 : mpole_rho_atom,&
184 : rho0_mpole_type
185 : USE qs_rho_atom_types, ONLY: rho_atom_type
186 : USE qs_rho_methods, ONLY: qs_rho_update_rho
187 : USE qs_rho_types, ONLY: qs_rho_get,&
188 : qs_rho_type
189 : USE qs_scf_csr_write, ONLY: write_hcore_matrix_csr,&
190 : write_ks_matrix_csr,&
191 : write_p_matrix_csr,&
192 : write_s_matrix_csr
193 : USE qs_scf_output, ONLY: qs_scf_write_mos
194 : USE qs_scf_types, ONLY: ot_method_nr,&
195 : qs_scf_env_type
196 : USE qs_scf_wfn_mix, ONLY: wfn_mix
197 : USE qs_subsys_types, ONLY: qs_subsys_get,&
198 : qs_subsys_type
199 : USE qs_wannier90, ONLY: wannier90_interface
200 : USE s_square_methods, ONLY: compute_s_square
201 : USE scf_control_types, ONLY: scf_control_type
202 : USE stm_images, ONLY: th_stm_image
203 : USE transport, ONLY: qs_scf_post_transport
204 : USE trexio_utils, ONLY: write_trexio
205 : USE virial_types, ONLY: virial_type
206 : USE voronoi_interface, ONLY: entry_voronoi_or_bqb
207 : USE xray_diffraction, ONLY: calculate_rhotot_elec_gspace,&
208 : xray_diffraction_spectrum
209 : #include "./base/base_uses.f90"
210 :
211 : IMPLICIT NONE
212 : PRIVATE
213 :
214 : ! Global parameters
215 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_scf_post_gpw'
216 : PUBLIC :: scf_post_calculation_gpw, &
217 : qs_scf_post_moments, &
218 : write_mo_dependent_results, &
219 : write_mo_free_results
220 :
221 : PUBLIC :: make_lumo_gpw
222 :
223 : CHARACTER(len=*), PARAMETER :: &
224 : str_mo_cubes = "PRINT%MO_CUBES", &
225 : str_mo_openpmd = "PRINT%MO_OPENPMD", &
226 : str_elf_cubes = "PRINT%ELF_CUBE", &
227 : str_elf_openpmd = "PRINT%ELF_OPENPMD", &
228 : str_e_density_cubes = "PRINT%E_DENSITY_CUBE", &
229 : str_e_density_openpmd = "PRINT%E_DENSITY_OPENPMD"
230 :
231 : INTEGER, PARAMETER :: grid_output_cubes = 1, grid_output_openpmd = 2
232 :
233 : ! Generic information on whether a certain output section has been activated
234 : ! or not, and on whether it has been activated in the Cube or openPMD variant.
235 : ! Create with function cube_or_openpmd(), see there for further details.
236 : TYPE cp_section_key
237 : CHARACTER(len=default_string_length) :: relative_section_key = "" ! e.g. PRINT%MO_CUBES
238 : CHARACTER(len=default_string_length) :: absolute_section_key = "" ! e.g. DFT%PRINT%MO_CUBES
239 : CHARACTER(len=7) :: format_name = "" ! 'openPMD' or 'Cube', for logging
240 : INTEGER :: grid_output = -1 ! either 1 for grid_output_cubes or 2 for grid_output_openpmd
241 : LOGICAL :: do_output = .FALSE.
242 : CONTAINS
243 : ! Open a file as either Cube or openPMD
244 : PROCEDURE, PUBLIC :: print_key_unit_nr => cp_forward_print_key_unit_nr
245 : ! Write either to the Cube or openPMD file
246 : PROCEDURE, PUBLIC :: write_pw => cp_forward_write_pw
247 : ! Close either the Cube or openPMD file
248 : PROCEDURE, PUBLIC :: print_key_finished_output => cp_forward_print_key_finished_output
249 : ! Helpers
250 : PROCEDURE, PUBLIC :: do_openpmd => cp_section_key_do_openpmd
251 : PROCEDURE, PUBLIC :: do_cubes => cp_section_key_do_cubes
252 : PROCEDURE, PUBLIC :: concat_to_relative => cp_section_key_concat_to_relative
253 : PROCEDURE, PUBLIC :: concat_to_absolute => cp_section_key_concat_to_absolute
254 : END TYPE cp_section_key
255 :
256 : CONTAINS
257 :
258 : ! **************************************************************************************************
259 : !> \brief Append `extend_by` to the absolute path of the base section.
260 : !> \param self ...
261 : !> \param extend_by ...
262 : !> \return ...
263 : ! **************************************************************************************************
264 302 : FUNCTION cp_section_key_concat_to_absolute(self, extend_by) RESULT(res)
265 : CLASS(cp_section_key), INTENT(IN) :: self
266 : CHARACTER(*), INTENT(IN) :: extend_by
267 : CHARACTER(len=default_string_length) :: res
268 :
269 302 : IF (LEN(TRIM(extend_by)) > 0 .AND. extend_by(1:1) == "%") THEN
270 302 : res = TRIM(self%absolute_section_key)//TRIM(extend_by)
271 : ELSE
272 0 : res = TRIM(self%absolute_section_key)//"%"//TRIM(extend_by)
273 : END IF
274 302 : END FUNCTION cp_section_key_concat_to_absolute
275 :
276 : ! **************************************************************************************************
277 : !> \brief Append `extend_by` to the relative path (e.g. without DFT%) of the base section.
278 : !> \param self ...
279 : !> \param extend_by ...
280 : !> \return ...
281 : ! **************************************************************************************************
282 22476 : FUNCTION cp_section_key_concat_to_relative(self, extend_by) RESULT(res)
283 : CLASS(cp_section_key), INTENT(IN) :: self
284 : CHARACTER(*), INTENT(IN) :: extend_by
285 : CHARACTER(len=default_string_length) :: res
286 :
287 22476 : IF (LEN(TRIM(extend_by)) > 0 .AND. extend_by(1:1) == "%") THEN
288 22476 : res = TRIM(self%relative_section_key)//TRIM(extend_by)
289 : ELSE
290 0 : res = TRIM(self%relative_section_key)//"%"//TRIM(extend_by)
291 : END IF
292 22476 : END FUNCTION cp_section_key_concat_to_relative
293 :
294 : ! **************************************************************************************************
295 : !> \brief Is Cube output active for the current base section?
296 : !> \param self ...
297 : !> \return ...
298 : ! **************************************************************************************************
299 268 : FUNCTION cp_section_key_do_cubes(self) RESULT(res)
300 : CLASS(cp_section_key) :: self
301 : LOGICAL :: res
302 :
303 268 : res = self%do_output .AND. self%grid_output == grid_output_cubes
304 268 : END FUNCTION cp_section_key_do_cubes
305 :
306 : ! **************************************************************************************************
307 : !> \brief Is openPMD output active for the current base section?
308 : !> \param self ...
309 : !> \return ...
310 : ! **************************************************************************************************
311 268 : FUNCTION cp_section_key_do_openpmd(self) RESULT(res)
312 : CLASS(cp_section_key) :: self
313 : LOGICAL :: res
314 :
315 268 : res = self%do_output .AND. self%grid_output == grid_output_openpmd
316 268 : END FUNCTION cp_section_key_do_openpmd
317 :
318 : ! **************************************************************************************************
319 : !> \brief Forwards to either `cp_print_key_unit_nr` or `cp_openpmd_print_key_unit_nr`,
320 : !> depending on the configuration of the current base section.
321 : !> Opens either a Cube or openPMD output file
322 : !> \param self ...
323 : !> \param logger ...
324 : !> \param basis_section ...
325 : !> \param print_key_path ...
326 : !> \param extension ...
327 : !> \param middle_name ...
328 : !> \param local ...
329 : !> \param log_filename ...
330 : !> \param ignore_should_output ...
331 : !> \param file_form ...
332 : !> \param file_position ...
333 : !> \param file_action ...
334 : !> \param file_status ...
335 : !> \param do_backup ...
336 : !> \param on_file ...
337 : !> \param is_new_file ...
338 : !> \param mpi_io ...
339 : !> \param fout ...
340 : !> \param openpmd_basename ...
341 : !> \return ...
342 : ! **************************************************************************************************
343 538 : FUNCTION cp_forward_print_key_unit_nr(self, logger, basis_section, print_key_path, extension, &
344 : middle_name, local, log_filename, ignore_should_output, file_form, file_position, &
345 : file_action, file_status, do_backup, on_file, is_new_file, mpi_io, &
346 : fout, openpmd_basename) RESULT(res)
347 : CLASS(cp_section_key), INTENT(IN) :: self
348 : TYPE(cp_logger_type), POINTER :: logger
349 : TYPE(section_vals_type), INTENT(IN) :: basis_section
350 : CHARACTER(len=*), INTENT(IN), OPTIONAL :: print_key_path
351 : CHARACTER(len=*), INTENT(IN) :: extension
352 : CHARACTER(len=*), INTENT(IN), OPTIONAL :: middle_name
353 : LOGICAL, INTENT(IN), OPTIONAL :: local, log_filename, ignore_should_output
354 : CHARACTER(len=*), INTENT(IN), OPTIONAL :: file_form, file_position, file_action, &
355 : file_status
356 : LOGICAL, INTENT(IN), OPTIONAL :: do_backup, on_file
357 : LOGICAL, INTENT(OUT), OPTIONAL :: is_new_file
358 : LOGICAL, INTENT(INOUT), OPTIONAL :: mpi_io
359 : CHARACTER(len=default_path_length), INTENT(OUT), &
360 : OPTIONAL :: fout
361 : CHARACTER(len=*), INTENT(IN), OPTIONAL :: openpmd_basename
362 : INTEGER :: res
363 :
364 538 : IF (self%grid_output == grid_output_cubes) THEN
365 : res = cp_print_key_unit_nr( &
366 : logger, basis_section, print_key_path, extension=extension, &
367 : middle_name=middle_name, local=local, log_filename=log_filename, &
368 : ignore_should_output=ignore_should_output, file_form=file_form, &
369 : file_position=file_position, file_action=file_action, &
370 : file_status=file_status, do_backup=do_backup, on_file=on_file, &
371 2406 : is_new_file=is_new_file, mpi_io=mpi_io, fout=fout)
372 : ELSE
373 : res = cp_openpmd_print_key_unit_nr(logger, basis_section, print_key_path, &
374 : middle_name=middle_name, ignore_should_output=ignore_should_output, &
375 0 : mpi_io=mpi_io, fout=fout, openpmd_basename=openpmd_basename)
376 : END IF
377 538 : END FUNCTION cp_forward_print_key_unit_nr
378 :
379 : ! **************************************************************************************************
380 : !> \brief Forwards to either `cp_pw_to_cube` or `cp_pw_to_openpmd`,
381 : !> depending on the configuration of the current base section.
382 : !> Writes data to either a Cube or an openPMD file.
383 : !> \param self ...
384 : !> \param pw ...
385 : !> \param unit_nr ...
386 : !> \param title ...
387 : !> \param particles ...
388 : !> \param zeff ...
389 : !> \param stride ...
390 : !> \param max_file_size_mb ...
391 : !> \param zero_tails ...
392 : !> \param silent ...
393 : !> \param mpi_io ...
394 : ! **************************************************************************************************
395 538 : SUBROUTINE cp_forward_write_pw( &
396 : self, &
397 : pw, &
398 : unit_nr, &
399 : title, &
400 : particles, &
401 538 : zeff, &
402 : stride, &
403 : max_file_size_mb, &
404 : zero_tails, &
405 : silent, &
406 : mpi_io &
407 : )
408 : CLASS(cp_section_key), INTENT(IN) :: self
409 : TYPE(pw_r3d_rs_type), INTENT(IN) :: pw
410 : INTEGER, INTENT(IN) :: unit_nr
411 : CHARACTER(*), INTENT(IN), OPTIONAL :: title
412 : TYPE(particle_list_type), POINTER :: particles
413 : INTEGER, DIMENSION(:), OPTIONAL, POINTER :: stride
414 : REAL(KIND=dp), INTENT(IN), OPTIONAL :: max_file_size_mb
415 : LOGICAL, INTENT(IN), OPTIONAL :: zero_tails, silent, mpi_io
416 : REAL(KIND=dp), DIMENSION(:), OPTIONAL :: zeff
417 :
418 538 : IF (self%grid_output == grid_output_cubes) THEN
419 874 : CALL cp_pw_to_cube(pw, unit_nr, title, particles, zeff, stride, max_file_size_mb, zero_tails, silent, mpi_io)
420 : ELSE
421 0 : CALL cp_pw_to_openpmd(pw, unit_nr, title, particles, zeff, stride, zero_tails, silent, mpi_io)
422 : END IF
423 538 : END SUBROUTINE cp_forward_write_pw
424 :
425 : ! **************************************************************************************************
426 : !> \brief Forwards to either `cp_print_key_finished_output` or `cp_openpmd_print_key_finished_output`,
427 : !> depending on the configuration of the current base section.
428 : !> Closes either a Cube file or a reference to a section within an openPMD file.
429 : !> \param self ...
430 : !> \param unit_nr ...
431 : !> \param logger ...
432 : !> \param basis_section ...
433 : !> \param print_key_path ...
434 : !> \param local ...
435 : !> \param ignore_should_output ...
436 : !> \param on_file ...
437 : !> \param mpi_io ...
438 : ! **************************************************************************************************
439 538 : SUBROUTINE cp_forward_print_key_finished_output(self, unit_nr, logger, basis_section, &
440 : print_key_path, local, ignore_should_output, on_file, &
441 : mpi_io)
442 : CLASS(cp_section_key), INTENT(IN) :: self
443 : INTEGER, INTENT(INOUT) :: unit_nr
444 : TYPE(cp_logger_type), POINTER :: logger
445 : TYPE(section_vals_type), INTENT(IN) :: basis_section
446 : CHARACTER(len=*), INTENT(IN), OPTIONAL :: print_key_path
447 : LOGICAL, INTENT(IN), OPTIONAL :: local, ignore_should_output, on_file, &
448 : mpi_io
449 :
450 538 : IF (self%grid_output == grid_output_cubes) THEN
451 538 : CALL cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
452 : ELSE
453 0 : CALL cp_openpmd_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, mpi_io)
454 : END IF
455 538 : END SUBROUTINE cp_forward_print_key_finished_output
456 :
457 : !
458 : ! **************************************************************************************************
459 : !> \brief Decides if a particular output routine will write to openPMD, to Cube or to none.
460 : !> Writing to both is not supported.
461 : !> The distinction between Cube and openPMD output works such that the output configuration
462 : !> sections exist as duplicates: E.g. for DFT%PRINT%MO_CUBES,
463 : !> there additionally exists DFT%PRINT%MO_OPENPMD.
464 : !> The internal base configuration for such sections is identical; additionally there
465 : !> exist format-specific options such as APPEND for Cube or OPENPMD_CFG_FILE for openPMD.
466 : !> The routines in this file alternate between using relative section paths without the
467 : !> %DFT prefix (e.g. PRINT%MO_CUBES) or absolute section paths with the %DF% prefix
468 : !> (e.g. DFT%PRINT%MO_CUBES). Call this routine with the relative paths.
469 : !> \param input ...
470 : !> \param str_cubes ...
471 : !> \param str_openpmd ...
472 : !> \param logger ...
473 : !> \return ...
474 : ! **************************************************************************************************
475 32825 : FUNCTION cube_or_openpmd(input, str_cubes, str_openpmd, logger) RESULT(res)
476 : TYPE(section_vals_type), POINTER :: input
477 : CHARACTER(len=*), INTENT(IN) :: str_cubes, str_openpmd
478 : TYPE(cp_logger_type), POINTER :: logger
479 : TYPE(cp_section_key) :: res
480 :
481 : LOGICAL :: do_cubes, do_openpmd
482 :
483 : do_cubes = BTEST(cp_print_key_should_output( &
484 : logger%iter_info, input, &
485 32825 : "DFT%"//TRIM(ADJUSTL(str_cubes))), cp_p_file)
486 : do_openpmd = BTEST(cp_print_key_should_output( &
487 : logger%iter_info, input, &
488 32825 : "DFT%"//TRIM(ADJUSTL(str_openpmd))), cp_p_file)
489 : ! Having Cube and openPMD output both active should be theoretically possible.
490 : ! It would require some extra handling for the unit_nr return values.
491 : ! (e.g. returning the Cube unit_nr and internally storing the associated openPMD unit_nr).
492 32825 : CPASSERT(.NOT. (do_cubes .AND. do_openpmd))
493 32825 : res%do_output = do_cubes .OR. do_openpmd
494 32825 : IF (do_openpmd) THEN
495 0 : res%grid_output = grid_output_openpmd
496 0 : res%relative_section_key = TRIM(ADJUSTL(str_openpmd))
497 0 : res%format_name = "openPMD"
498 : ELSE
499 32825 : res%grid_output = grid_output_cubes
500 32825 : res%relative_section_key = TRIM(ADJUSTL(str_cubes))
501 32825 : res%format_name = "Cube"
502 : END IF
503 32825 : res%absolute_section_key = "DFT%"//TRIM(ADJUSTL(res%relative_section_key))
504 32825 : END FUNCTION cube_or_openpmd
505 :
506 : ! **************************************************************************************************
507 : !> \brief This section key is named WRITE_CUBE for Cube which does not make much sense
508 : !> for openPMD, so this key name has to be distinguished.
509 : !> \param grid_output ...
510 : !> \return ...
511 : ! **************************************************************************************************
512 292 : FUNCTION section_key_do_write(grid_output) RESULT(res)
513 : INTEGER, INTENT(IN) :: grid_output
514 : CHARACTER(len=32) :: res
515 :
516 292 : IF (grid_output == grid_output_cubes) THEN
517 292 : res = "%WRITE_CUBE"
518 0 : ELSE IF (grid_output == grid_output_openpmd) THEN
519 0 : res = "%WRITE_OPENPMD"
520 : END IF
521 292 : END FUNCTION section_key_do_write
522 :
523 : ! **************************************************************************************************
524 : !> \brief Prints the output message for density file writing
525 : !> \param output_unit Unit number for output
526 : !> \param prefix The message prefix (e.g., "The total electron density")
527 : !> \param e_density_section Section key containing grid_output and format_name
528 : !> \param filename The actual filename or pattern used
529 : ! **************************************************************************************************
530 101 : SUBROUTINE print_density_output_message(output_unit, prefix, e_density_section, filename)
531 : INTEGER, INTENT(IN) :: output_unit
532 : CHARACTER(len=*), INTENT(IN) :: prefix
533 : TYPE(cp_section_key), INTENT(IN) :: e_density_section
534 : CHARACTER(len=*), INTENT(IN) :: filename
535 :
536 101 : IF (e_density_section%grid_output == grid_output_openpmd) THEN
537 : WRITE (UNIT=output_unit, FMT="(/,T2,A)") &
538 : TRIM(prefix)//" is written in " &
539 : //e_density_section%format_name &
540 0 : //" file format to the file / file pattern:", &
541 0 : TRIM(filename)
542 : ELSE
543 : WRITE (UNIT=output_unit, FMT="(/,T2,A,/,/,T2,A)") &
544 : TRIM(prefix)//" is written in " &
545 : //e_density_section%format_name &
546 101 : //" file format to the file:", &
547 202 : TRIM(filename)
548 : END IF
549 101 : END SUBROUTINE print_density_output_message
550 :
551 : ! **************************************************************************************************
552 : !> \brief collects possible post - scf calculations and prints info / computes properties.
553 : ! **************************************************************************************************
554 : !> \brief ...
555 : !> \param qs_env the qs_env in which the qs_env lives
556 : !> \param wf_type ...
557 : !> \param do_mp2 ...
558 : !> \par History
559 : !> 02.2003 created [fawzi]
560 : !> 10.2004 moved here from qs_scf [Joost VandeVondele]
561 : !> started splitting out different subroutines
562 : !> 10.2015 added header for wave-function correlated methods [Vladimir Rybkin]
563 : !> \author fawzi
564 : !> \note
565 : !> this function changes mo_eigenvectors and mo_eigenvalues, depending on the print keys.
566 : !> In particular, MO_CUBES causes the MOs to be rotated to make them eigenstates of the KS
567 : !> matrix, and mo_eigenvalues is updated accordingly. This can, for unconverged wavefunctions,
568 : !> change afterwards slightly the forces (hence small numerical differences between MD
569 : !> with and without the debug print level). Ideally this should not happen...
570 : ! **************************************************************************************************
571 10525 : SUBROUTINE scf_post_calculation_gpw(qs_env, wf_type, do_mp2)
572 :
573 : TYPE(qs_environment_type), POINTER :: qs_env
574 : CHARACTER(6), OPTIONAL :: wf_type
575 : LOGICAL, OPTIONAL :: do_mp2
576 :
577 : CHARACTER(len=*), PARAMETER :: routineN = 'scf_post_calculation_gpw', &
578 : warning_cube_kpoint = "Print MO cubes not implemented for k-point calculations", &
579 : warning_openpmd_kpoint = "Writing to openPMD not implemented for k-point calculations"
580 :
581 : INTEGER :: handle, homo, ispin, min_lumos, n_rep, nchk_nmoloc, nhomo, nlumo, nlumo_molden, &
582 : nlumo_stm, nlumos, nmo, nspins, output_unit, unit_nr
583 10525 : INTEGER, DIMENSION(:, :, :), POINTER :: marked_states
584 : LOGICAL :: check_write, compute_lumos, do_homo, do_kpoints, do_mixed, do_stm, &
585 : do_wannier_cubes, has_homo, has_lumo, loc_explicit, loc_print_explicit, my_do_mp2, &
586 : my_localized_wfn, p_loc, p_loc_homo, p_loc_lumo, p_loc_mixed
587 : REAL(dp) :: e_kin
588 : REAL(KIND=dp) :: gap, homo_lumo(2, 2), total_zeff_corr
589 10525 : REAL(KIND=dp), DIMENSION(:), POINTER :: mo_eigenvalues
590 : TYPE(admm_type), POINTER :: admm_env
591 10525 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
592 : TYPE(cell_type), POINTER :: cell
593 10525 : TYPE(cp_1d_r_p_type), DIMENSION(:), POINTER :: mixed_evals, occupied_evals, &
594 10525 : unoccupied_evals, unoccupied_evals_stm
595 10525 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: mixed_orbs, occupied_orbs
596 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:), &
597 10525 : TARGET :: homo_localized, lumo_localized, &
598 10525 : mixed_localized
599 10525 : TYPE(cp_fm_type), DIMENSION(:), POINTER :: lumo_ptr, mo_loc_history, &
600 10525 : unoccupied_orbs, unoccupied_orbs_stm
601 : TYPE(cp_fm_type), POINTER :: mo_coeff
602 : TYPE(cp_logger_type), POINTER :: logger
603 : TYPE(cp_section_key) :: mo_section
604 10525 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_rmpv, matrix_p_mp2, matrix_s, &
605 10525 : mo_derivs
606 10525 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: kinetic_m, rho_ao
607 : TYPE(dft_control_type), POINTER :: dft_control
608 10525 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
609 10525 : TYPE(molecule_type), POINTER :: molecule_set(:)
610 : TYPE(mp_para_env_type), POINTER :: para_env
611 : TYPE(particle_list_type), POINTER :: particles
612 10525 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
613 : TYPE(pw_c1d_gs_type) :: wf_g
614 : TYPE(pw_env_type), POINTER :: pw_env
615 10525 : TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: pw_pools
616 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
617 : TYPE(pw_r3d_rs_type) :: wf_r
618 10525 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
619 : TYPE(qs_loc_env_type), POINTER :: qs_loc_env_homo, qs_loc_env_lumo, &
620 : qs_loc_env_mixed
621 : TYPE(qs_rho_type), POINTER :: rho
622 : TYPE(qs_scf_env_type), POINTER :: scf_env
623 : TYPE(qs_subsys_type), POINTER :: subsys
624 : TYPE(scf_control_type), POINTER :: scf_control
625 : TYPE(section_vals_type), POINTER :: dft_section, input, loc_print_section, &
626 : localize_section, print_key, &
627 : sprint_section, stm_section
628 :
629 10525 : CALL timeset(routineN, handle)
630 :
631 10525 : logger => cp_get_default_logger()
632 10525 : output_unit = cp_logger_get_default_io_unit(logger)
633 :
634 : ! Print out the type of wavefunction to distinguish between SCF and post-SCF
635 10525 : my_do_mp2 = .FALSE.
636 10525 : IF (PRESENT(do_mp2)) my_do_mp2 = do_mp2
637 10525 : IF (PRESENT(wf_type)) THEN
638 322 : IF (output_unit > 0) THEN
639 161 : WRITE (UNIT=output_unit, FMT='(/,(T1,A))') REPEAT("-", 40)
640 161 : WRITE (UNIT=output_unit, FMT='(/,(T3,A,T19,A,T25,A))') "Properties from ", wf_type, " density"
641 161 : WRITE (UNIT=output_unit, FMT='(/,(T1,A))') REPEAT("-", 40)
642 : END IF
643 : END IF
644 :
645 : ! Writes the data that is already available in qs_env
646 10525 : CALL get_qs_env(qs_env, scf_env=scf_env)
647 :
648 10525 : my_localized_wfn = .FALSE.
649 10525 : NULLIFY (admm_env, dft_control, pw_env, auxbas_pw_pool, pw_pools, mos, rho, &
650 10525 : mo_coeff, ks_rmpv, matrix_s, qs_loc_env_homo, qs_loc_env_lumo, scf_control, &
651 10525 : unoccupied_orbs, mo_eigenvalues, unoccupied_evals, &
652 10525 : unoccupied_evals_stm, molecule_set, mo_derivs, &
653 10525 : subsys, particles, input, print_key, kinetic_m, marked_states, &
654 10525 : mixed_evals, qs_loc_env_mixed)
655 10525 : NULLIFY (lumo_ptr, rho_ao)
656 :
657 10525 : has_homo = .FALSE.
658 10525 : has_lumo = .FALSE.
659 10525 : p_loc = .FALSE.
660 10525 : p_loc_homo = .FALSE.
661 10525 : p_loc_lumo = .FALSE.
662 10525 : p_loc_mixed = .FALSE.
663 :
664 10525 : CPASSERT(ASSOCIATED(scf_env))
665 10525 : CPASSERT(ASSOCIATED(qs_env))
666 : ! Here we start with data that needs a postprocessing...
667 : CALL get_qs_env(qs_env, &
668 : dft_control=dft_control, &
669 : molecule_set=molecule_set, &
670 : scf_control=scf_control, &
671 : do_kpoints=do_kpoints, &
672 : input=input, &
673 : subsys=subsys, &
674 : rho=rho, &
675 : pw_env=pw_env, &
676 : particle_set=particle_set, &
677 : atomic_kind_set=atomic_kind_set, &
678 10525 : qs_kind_set=qs_kind_set)
679 10525 : CALL qs_subsys_get(subsys, particles=particles)
680 :
681 10525 : CALL qs_rho_get(rho, rho_ao_kp=rho_ao)
682 :
683 10525 : IF (my_do_mp2) THEN
684 : ! Get the HF+MP2 density
685 322 : CALL get_qs_env(qs_env, matrix_p_mp2=matrix_p_mp2)
686 742 : DO ispin = 1, dft_control%nspins
687 742 : CALL dbcsr_add(rho_ao(ispin, 1)%matrix, matrix_p_mp2(ispin)%matrix, 1.0_dp, 1.0_dp)
688 : END DO
689 322 : CALL qs_rho_update_rho(rho, qs_env=qs_env)
690 322 : CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.)
691 : ! In MP2 case update the Hartree potential
692 322 : CALL update_hartree_with_mp2(rho, qs_env)
693 : END IF
694 :
695 10525 : CALL write_available_results(qs_env, scf_env)
696 :
697 : ! **** the kinetic energy
698 10525 : IF (cp_print_key_should_output(logger%iter_info, input, &
699 : "DFT%PRINT%KINETIC_ENERGY") /= 0) THEN
700 80 : CALL get_qs_env(qs_env, kinetic_kp=kinetic_m)
701 80 : CPASSERT(ASSOCIATED(kinetic_m))
702 80 : CPASSERT(ASSOCIATED(kinetic_m(1, 1)%matrix))
703 80 : CALL calculate_ptrace(kinetic_m, rho_ao, e_kin, dft_control%nspins)
704 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%KINETIC_ENERGY", &
705 80 : extension=".Log")
706 80 : IF (unit_nr > 0) THEN
707 40 : WRITE (unit_nr, '(T3,A,T55,F25.14)') "Electronic kinetic energy:", e_kin
708 : END IF
709 : CALL cp_print_key_finished_output(unit_nr, logger, input, &
710 80 : "DFT%PRINT%KINETIC_ENERGY")
711 : END IF
712 :
713 : ! Atomic Charges that require further computation
714 10525 : CALL qs_scf_post_charges(input, logger, qs_env)
715 :
716 : ! Moments of charge distribution
717 10525 : CALL qs_scf_post_moments(input, logger, qs_env, output_unit)
718 :
719 : ! Determine if we need to computer properties using the localized centers
720 10525 : dft_section => section_vals_get_subs_vals(input, "DFT")
721 10525 : localize_section => section_vals_get_subs_vals(dft_section, "LOCALIZE")
722 10525 : loc_print_section => section_vals_get_subs_vals(localize_section, "PRINT")
723 10525 : CALL section_vals_get(localize_section, explicit=loc_explicit)
724 10525 : CALL section_vals_get(loc_print_section, explicit=loc_print_explicit)
725 :
726 : ! Print_keys controlled by localization
727 10525 : IF (loc_print_explicit) THEN
728 96 : print_key => section_vals_get_subs_vals(loc_print_section, "MOLECULAR_DIPOLES")
729 96 : p_loc = BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)
730 96 : print_key => section_vals_get_subs_vals(loc_print_section, "TOTAL_DIPOLE")
731 96 : p_loc = p_loc .OR. BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)
732 96 : print_key => section_vals_get_subs_vals(loc_print_section, "WANNIER_CENTERS")
733 96 : p_loc = p_loc .OR. BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)
734 96 : print_key => section_vals_get_subs_vals(loc_print_section, "WANNIER_SPREADS")
735 96 : p_loc = p_loc .OR. BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)
736 96 : print_key => section_vals_get_subs_vals(loc_print_section, "WANNIER_CUBES")
737 96 : p_loc = p_loc .OR. BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)
738 96 : print_key => section_vals_get_subs_vals(loc_print_section, "MOLECULAR_STATES")
739 96 : p_loc = p_loc .OR. BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)
740 96 : print_key => section_vals_get_subs_vals(loc_print_section, "MOLECULAR_MOMENTS")
741 96 : p_loc = p_loc .OR. BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)
742 96 : print_key => section_vals_get_subs_vals(loc_print_section, "WANNIER_STATES")
743 96 : p_loc = p_loc .OR. BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)
744 : ELSE
745 : p_loc = .FALSE.
746 : END IF
747 10525 : IF (loc_explicit) THEN
748 : p_loc_homo = (section_get_ival(localize_section, "STATES") == do_loc_homo .OR. &
749 96 : section_get_ival(localize_section, "STATES") == do_loc_both) .AND. p_loc
750 : p_loc_lumo = (section_get_ival(localize_section, "STATES") == do_loc_lumo .OR. &
751 96 : section_get_ival(localize_section, "STATES") == do_loc_both) .AND. p_loc
752 96 : p_loc_mixed = (section_get_ival(localize_section, "STATES") == do_loc_mixed) .AND. p_loc
753 96 : CALL section_vals_val_get(localize_section, "LIST_UNOCCUPIED", n_rep_val=n_rep)
754 : ELSE
755 10429 : p_loc_homo = .FALSE.
756 10429 : p_loc_lumo = .FALSE.
757 10429 : p_loc_mixed = .FALSE.
758 10429 : n_rep = 0
759 : END IF
760 :
761 10525 : IF (n_rep == 0 .AND. p_loc_lumo) THEN
762 : CALL cp_abort(__LOCATION__, "No LIST_UNOCCUPIED was specified, "// &
763 0 : "therefore localization of unoccupied states will be skipped!")
764 0 : p_loc_lumo = .FALSE.
765 : END IF
766 :
767 : ! Control for STM
768 10525 : stm_section => section_vals_get_subs_vals(input, "DFT%PRINT%STM")
769 10525 : CALL section_vals_get(stm_section, explicit=do_stm)
770 10525 : nlumo_stm = 0
771 10525 : IF (do_stm) nlumo_stm = section_get_ival(stm_section, "NLUMO")
772 :
773 : ! check for CUBES or openPMD (MOs and WANNIERS)
774 10525 : mo_section = cube_or_openpmd(input, str_mo_cubes, str_mo_openpmd, logger)
775 :
776 10525 : IF (loc_print_explicit) THEN
777 : do_wannier_cubes = BTEST(cp_print_key_should_output(logger%iter_info, loc_print_section, &
778 96 : "WANNIER_CUBES"), cp_p_file)
779 : ELSE
780 : do_wannier_cubes = .FALSE.
781 : END IF
782 10525 : nlumo = section_get_ival(dft_section, mo_section%concat_to_relative("%NLUMO"))
783 10525 : nhomo = section_get_ival(dft_section, mo_section%concat_to_relative("%NHOMO"))
784 :
785 : ! Setup the grids needed to compute a wavefunction given a vector..
786 10525 : IF (((mo_section%do_output .OR. do_wannier_cubes) .AND. (nlumo /= 0 .OR. nhomo /= 0)) .OR. p_loc) THEN
787 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
788 210 : pw_pools=pw_pools)
789 210 : CALL auxbas_pw_pool%create_pw(wf_r)
790 210 : CALL auxbas_pw_pool%create_pw(wf_g)
791 : END IF
792 :
793 10525 : IF (dft_control%restricted) THEN
794 : !For ROKS useful only first term
795 74 : nspins = 1
796 : ELSE
797 10451 : nspins = dft_control%nspins
798 : END IF
799 : !Some info about ROKS
800 10525 : IF (dft_control%restricted .AND. (mo_section%do_output .OR. p_loc_homo)) THEN
801 0 : CALL cp_abort(__LOCATION__, "Unclear how we define MOs / localization in the restricted case ... ")
802 : ! It is possible to obtain Wannier centers for ROKS without rotations for SINGLE OCCUPIED ORBITALS
803 : END IF
804 : ! Makes the MOs eigenstates, computes eigenvalues, write cubes
805 10525 : IF (do_kpoints) THEN
806 268 : CPWARN_IF(mo_section%do_cubes(), warning_cube_kpoint)
807 268 : CPWARN_IF(mo_section%do_openpmd(), warning_openpmd_kpoint)
808 : ELSE
809 : CALL get_qs_env(qs_env, &
810 : mos=mos, &
811 10257 : matrix_ks=ks_rmpv)
812 10257 : IF ((mo_section%do_output .AND. nhomo /= 0) .OR. do_stm) THEN
813 134 : CALL get_qs_env(qs_env, mo_derivs=mo_derivs)
814 134 : IF (dft_control%do_admm) THEN
815 0 : CALL get_qs_env(qs_env, admm_env=admm_env)
816 0 : CALL make_mo_eig(mos, nspins, ks_rmpv, scf_control, mo_derivs, admm_env=admm_env)
817 : ELSE
818 134 : IF (dft_control%hairy_probes) THEN
819 0 : scf_control%smear%do_smear = .FALSE.
820 : CALL make_mo_eig(mos, dft_control%nspins, ks_rmpv, scf_control, mo_derivs, &
821 : hairy_probes=dft_control%hairy_probes, &
822 0 : probe=dft_control%probe)
823 : ELSE
824 134 : CALL make_mo_eig(mos, dft_control%nspins, ks_rmpv, scf_control, mo_derivs)
825 : END IF
826 : END IF
827 288 : DO ispin = 1, dft_control%nspins
828 154 : CALL get_mo_set(mo_set=mos(ispin), eigenvalues=mo_eigenvalues, homo=homo)
829 288 : homo_lumo(ispin, 1) = mo_eigenvalues(homo)
830 : END DO
831 : has_homo = .TRUE.
832 : END IF
833 10257 : IF (mo_section%do_output .AND. nhomo /= 0) THEN
834 274 : DO ispin = 1, nspins
835 : ! Prints the cube files of OCCUPIED ORBITALS
836 : CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, &
837 146 : eigenvalues=mo_eigenvalues, homo=homo, nmo=nmo)
838 : CALL qs_scf_post_occ_cubes(input, dft_section, dft_control, logger, qs_env, &
839 274 : mo_coeff, wf_g, wf_r, particles, homo, ispin, mo_section)
840 : END DO
841 : END IF
842 : END IF
843 :
844 : ! Initialize the localization environment, needed e.g. for wannier functions and molecular states
845 : ! Gets localization info for the occupied orbs
846 : ! - Possibly gets wannier functions
847 : ! - Possibly gets molecular states
848 10525 : IF (p_loc_homo) THEN
849 90 : IF (do_kpoints) THEN
850 0 : CPWARN("Localization not implemented for k-point calculations!")
851 : ELSEIF (dft_control%restricted &
852 : .AND. (section_get_ival(localize_section, "METHOD") /= do_loc_none) &
853 90 : .AND. (section_get_ival(localize_section, "METHOD") /= do_loc_jacobi)) THEN
854 0 : CPABORT("ROKS works only with LOCALIZE METHOD NONE or JACOBI")
855 : ELSE
856 376 : ALLOCATE (occupied_orbs(dft_control%nspins))
857 376 : ALLOCATE (occupied_evals(dft_control%nspins))
858 376 : ALLOCATE (homo_localized(dft_control%nspins))
859 196 : DO ispin = 1, dft_control%nspins
860 : CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, &
861 106 : eigenvalues=mo_eigenvalues)
862 106 : occupied_orbs(ispin) = mo_coeff
863 106 : occupied_evals(ispin)%array => mo_eigenvalues
864 106 : CALL cp_fm_create(homo_localized(ispin), occupied_orbs(ispin)%matrix_struct)
865 196 : CALL cp_fm_to_fm(occupied_orbs(ispin), homo_localized(ispin))
866 : END DO
867 :
868 90 : CALL get_qs_env(qs_env, mo_loc_history=mo_loc_history)
869 90 : do_homo = .TRUE.
870 :
871 720 : ALLOCATE (qs_loc_env_homo)
872 90 : CALL qs_loc_env_create(qs_loc_env_homo)
873 90 : CALL qs_loc_control_init(qs_loc_env_homo, localize_section, do_homo=do_homo)
874 : CALL qs_loc_init(qs_env, qs_loc_env_homo, localize_section, homo_localized, do_homo, &
875 90 : mo_section%do_output, mo_loc_history=mo_loc_history)
876 : CALL get_localization_info(qs_env, qs_loc_env_homo, localize_section, homo_localized, &
877 90 : wf_r, wf_g, particles, occupied_orbs, occupied_evals, marked_states)
878 :
879 : !retain the homo_localized for future use
880 90 : IF (qs_loc_env_homo%localized_wfn_control%use_history) THEN
881 10 : CALL retain_history(mo_loc_history, homo_localized)
882 10 : CALL set_qs_env(qs_env, mo_loc_history=mo_loc_history)
883 : END IF
884 :
885 : !write restart for localization of occupied orbitals
886 : CALL loc_write_restart(qs_loc_env_homo, loc_print_section, mos, &
887 90 : homo_localized, do_homo)
888 90 : CALL cp_fm_release(homo_localized)
889 90 : DEALLOCATE (occupied_orbs)
890 90 : DEALLOCATE (occupied_evals)
891 : ! Print Total Dipole if the localization has been performed
892 180 : IF (qs_loc_env_homo%do_localize) THEN
893 74 : CALL loc_dipole(input, dft_control, qs_loc_env_homo, logger, qs_env)
894 : END IF
895 : END IF
896 : END IF
897 :
898 : ! Gets the lumos, and eigenvalues for the lumos, and localize them if requested
899 10525 : IF (do_kpoints) THEN
900 268 : IF (mo_section%do_output .OR. p_loc_lumo) THEN
901 : ! nothing at the moment, not implemented
902 2 : CPWARN("Localization and MO related output not implemented for k-point calculations!")
903 : END IF
904 : ELSE
905 10257 : compute_lumos = mo_section%do_output .AND. nlumo /= 0
906 10257 : compute_lumos = compute_lumos .OR. p_loc_lumo
907 :
908 22414 : DO ispin = 1, dft_control%nspins
909 12157 : CALL get_mo_set(mo_set=mos(ispin), homo=homo, nmo=nmo)
910 34523 : compute_lumos = compute_lumos .AND. homo == nmo
911 : END DO
912 :
913 10257 : IF (mo_section%do_output .AND. .NOT. compute_lumos) THEN
914 :
915 96 : nlumo = section_get_ival(dft_section, mo_section%concat_to_relative("%NLUMO"))
916 194 : DO ispin = 1, dft_control%nspins
917 :
918 98 : CALL get_mo_set(mo_set=mos(ispin), homo=homo, nmo=nmo, eigenvalues=mo_eigenvalues)
919 194 : IF (nlumo > nmo - homo) THEN
920 : ! this case not yet implemented
921 : ELSE
922 98 : IF (nlumo == -1) THEN
923 0 : nlumo = nmo - homo
924 : END IF
925 98 : IF (output_unit > 0) WRITE (output_unit, *) " "
926 98 : IF (output_unit > 0) WRITE (output_unit, *) " Lowest eigenvalues of the unoccupied subspace spin ", ispin
927 98 : IF (output_unit > 0) WRITE (output_unit, *) "---------------------------------------------"
928 98 : IF (output_unit > 0) WRITE (output_unit, '(4(1X,1F16.8))') mo_eigenvalues(homo + 1:homo + nlumo)
929 :
930 : ! Prints the cube files of UNOCCUPIED ORBITALS
931 98 : CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff)
932 : CALL qs_scf_post_unocc_cubes(input, dft_section, dft_control, logger, qs_env, &
933 98 : mo_coeff, wf_g, wf_r, particles, nlumo, homo, ispin, lumo=homo + 1, mo_section=mo_section)
934 : END IF
935 : END DO
936 :
937 : END IF
938 :
939 10225 : IF (compute_lumos) THEN
940 32 : check_write = .TRUE.
941 32 : min_lumos = nlumo
942 32 : IF (nlumo == 0) check_write = .FALSE.
943 32 : IF (p_loc_lumo) THEN
944 6 : do_homo = .FALSE.
945 48 : ALLOCATE (qs_loc_env_lumo)
946 6 : CALL qs_loc_env_create(qs_loc_env_lumo)
947 6 : CALL qs_loc_control_init(qs_loc_env_lumo, localize_section, do_homo=do_homo)
948 98 : min_lumos = MAX(MAXVAL(qs_loc_env_lumo%localized_wfn_control%loc_states(:, :)), nlumo)
949 : END IF
950 :
951 144 : ALLOCATE (unoccupied_orbs(dft_control%nspins))
952 144 : ALLOCATE (unoccupied_evals(dft_control%nspins))
953 32 : CALL make_lumo_gpw(qs_env, scf_env, unoccupied_orbs, unoccupied_evals, min_lumos, nlumos)
954 32 : lumo_ptr => unoccupied_orbs
955 80 : DO ispin = 1, dft_control%nspins
956 48 : has_lumo = .TRUE.
957 48 : homo_lumo(ispin, 2) = unoccupied_evals(ispin)%array(1)
958 48 : CALL get_mo_set(mo_set=mos(ispin), homo=homo)
959 80 : IF (check_write) THEN
960 48 : IF (p_loc_lumo .AND. nlumo /= -1) nlumos = MIN(nlumo, nlumos)
961 : ! Prints the cube files of UNOCCUPIED ORBITALS
962 : CALL qs_scf_post_unocc_cubes(input, dft_section, dft_control, logger, qs_env, &
963 48 : unoccupied_orbs(ispin), wf_g, wf_r, particles, nlumos, homo, ispin, mo_section=mo_section)
964 : END IF
965 : END DO
966 :
967 64 : IF (p_loc_lumo) THEN
968 30 : ALLOCATE (lumo_localized(dft_control%nspins))
969 18 : DO ispin = 1, dft_control%nspins
970 12 : CALL cp_fm_create(lumo_localized(ispin), unoccupied_orbs(ispin)%matrix_struct)
971 18 : CALL cp_fm_to_fm(unoccupied_orbs(ispin), lumo_localized(ispin))
972 : END DO
973 : CALL qs_loc_init(qs_env, qs_loc_env_lumo, localize_section, lumo_localized, do_homo, mo_section%do_output, &
974 6 : evals=unoccupied_evals)
975 : CALL qs_loc_env_init(qs_loc_env_lumo, qs_loc_env_lumo%localized_wfn_control, qs_env, &
976 6 : loc_coeff=unoccupied_orbs)
977 : CALL get_localization_info(qs_env, qs_loc_env_lumo, localize_section, &
978 : lumo_localized, wf_r, wf_g, particles, &
979 6 : unoccupied_orbs, unoccupied_evals, marked_states)
980 : CALL loc_write_restart(qs_loc_env_lumo, loc_print_section, mos, homo_localized, do_homo, &
981 6 : evals=unoccupied_evals)
982 6 : lumo_ptr => lumo_localized
983 : END IF
984 : END IF
985 :
986 10257 : IF (has_homo .AND. has_lumo) THEN
987 32 : IF (output_unit > 0) WRITE (output_unit, *) " "
988 80 : DO ispin = 1, dft_control%nspins
989 80 : IF (.NOT. scf_control%smear%do_smear) THEN
990 48 : gap = homo_lumo(ispin, 2) - homo_lumo(ispin, 1)
991 48 : IF (output_unit > 0) WRITE (output_unit, '(T2,A,F12.6)') &
992 24 : "HOMO - LUMO gap [eV] :", gap*evolt
993 : END IF
994 : END DO
995 : END IF
996 : END IF
997 :
998 10525 : IF (p_loc_mixed) THEN
999 2 : IF (do_kpoints) THEN
1000 0 : CPWARN("Localization not implemented for k-point calculations!")
1001 2 : ELSEIF (dft_control%restricted) THEN
1002 0 : IF (output_unit > 0) WRITE (output_unit, *) &
1003 0 : " Unclear how we define MOs / localization in the restricted case... skipping"
1004 : ELSE
1005 :
1006 8 : ALLOCATE (mixed_orbs(dft_control%nspins))
1007 8 : ALLOCATE (mixed_evals(dft_control%nspins))
1008 8 : ALLOCATE (mixed_localized(dft_control%nspins))
1009 4 : DO ispin = 1, dft_control%nspins
1010 : CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, &
1011 2 : eigenvalues=mo_eigenvalues)
1012 2 : mixed_orbs(ispin) = mo_coeff
1013 2 : mixed_evals(ispin)%array => mo_eigenvalues
1014 2 : CALL cp_fm_create(mixed_localized(ispin), mixed_orbs(ispin)%matrix_struct)
1015 4 : CALL cp_fm_to_fm(mixed_orbs(ispin), mixed_localized(ispin))
1016 : END DO
1017 :
1018 2 : CALL get_qs_env(qs_env, mo_loc_history=mo_loc_history)
1019 2 : do_homo = .FALSE.
1020 2 : do_mixed = .TRUE.
1021 2 : total_zeff_corr = scf_env%sum_zeff_corr
1022 16 : ALLOCATE (qs_loc_env_mixed)
1023 2 : CALL qs_loc_env_create(qs_loc_env_mixed)
1024 2 : CALL qs_loc_control_init(qs_loc_env_mixed, localize_section, do_homo=do_homo, do_mixed=do_mixed)
1025 : CALL qs_loc_init(qs_env, qs_loc_env_mixed, localize_section, mixed_localized, do_homo, &
1026 : mo_section%do_output, mo_loc_history=mo_loc_history, tot_zeff_corr=total_zeff_corr, &
1027 2 : do_mixed=do_mixed)
1028 :
1029 4 : DO ispin = 1, dft_control%nspins
1030 4 : CALL cp_fm_get_info(mixed_localized(ispin), ncol_global=nchk_nmoloc)
1031 : END DO
1032 :
1033 : CALL get_localization_info(qs_env, qs_loc_env_mixed, localize_section, mixed_localized, &
1034 2 : wf_r, wf_g, particles, mixed_orbs, mixed_evals, marked_states)
1035 :
1036 : !retain the homo_localized for future use
1037 2 : IF (qs_loc_env_mixed%localized_wfn_control%use_history) THEN
1038 0 : CALL retain_history(mo_loc_history, mixed_localized)
1039 0 : CALL set_qs_env(qs_env, mo_loc_history=mo_loc_history)
1040 : END IF
1041 :
1042 : !write restart for localization of occupied orbitals
1043 : CALL loc_write_restart(qs_loc_env_mixed, loc_print_section, mos, &
1044 2 : mixed_localized, do_homo, do_mixed=do_mixed)
1045 2 : CALL cp_fm_release(mixed_localized)
1046 2 : DEALLOCATE (mixed_orbs)
1047 4 : DEALLOCATE (mixed_evals)
1048 : ! Print Total Dipole if the localization has been performed
1049 : ! Revisit the formalism later
1050 : !IF (qs_loc_env_mixed%do_localize) THEN
1051 : ! CALL loc_dipole(input, dft_control, qs_loc_env_mixed, logger, qs_env)
1052 : !END IF
1053 : END IF
1054 : END IF
1055 :
1056 : ! Deallocate grids needed to compute wavefunctions
1057 10525 : IF (((mo_section%do_output .OR. do_wannier_cubes) .AND. (nlumo /= 0 .OR. nhomo /= 0)) .OR. p_loc) THEN
1058 210 : CALL auxbas_pw_pool%give_back_pw(wf_r)
1059 210 : CALL auxbas_pw_pool%give_back_pw(wf_g)
1060 : END IF
1061 :
1062 : ! Destroy the localization environment
1063 10525 : IF (.NOT. do_kpoints) THEN
1064 10257 : IF (p_loc_homo) THEN
1065 90 : CALL qs_loc_env_release(qs_loc_env_homo)
1066 90 : DEALLOCATE (qs_loc_env_homo)
1067 : END IF
1068 10257 : IF (p_loc_lumo) THEN
1069 6 : CALL qs_loc_env_release(qs_loc_env_lumo)
1070 6 : DEALLOCATE (qs_loc_env_lumo)
1071 : END IF
1072 10257 : IF (p_loc_mixed) THEN
1073 2 : CALL qs_loc_env_release(qs_loc_env_mixed)
1074 2 : DEALLOCATE (qs_loc_env_mixed)
1075 : END IF
1076 : END IF
1077 :
1078 : ! generate a mix of wfns, and write to a restart
1079 10525 : IF (do_kpoints) THEN
1080 : ! nothing at the moment, not implemented
1081 : ELSE
1082 10257 : CALL get_qs_env(qs_env, matrix_s=matrix_s, para_env=para_env)
1083 : CALL wfn_mix(mos, particle_set, dft_section, qs_kind_set, para_env, &
1084 : output_unit, unoccupied_orbs=lumo_ptr, scf_env=scf_env, &
1085 10257 : matrix_s=matrix_s, marked_states=marked_states)
1086 :
1087 10257 : IF (p_loc_lumo) CALL cp_fm_release(lumo_localized)
1088 : END IF
1089 10525 : IF (ASSOCIATED(marked_states)) THEN
1090 16 : DEALLOCATE (marked_states)
1091 : END IF
1092 :
1093 : ! This is just a deallocation for printing MO_CUBES or TDDFPT
1094 10525 : IF (.NOT. do_kpoints) THEN
1095 10257 : IF (compute_lumos) THEN
1096 80 : DO ispin = 1, dft_control%nspins
1097 48 : DEALLOCATE (unoccupied_evals(ispin)%array)
1098 80 : CALL cp_fm_release(unoccupied_orbs(ispin))
1099 : END DO
1100 32 : DEALLOCATE (unoccupied_evals)
1101 32 : DEALLOCATE (unoccupied_orbs)
1102 : END IF
1103 : END IF
1104 :
1105 : !stm images
1106 10525 : IF (do_stm) THEN
1107 6 : IF (do_kpoints) THEN
1108 0 : CPWARN("STM not implemented for k-point calculations!")
1109 : ELSE
1110 6 : NULLIFY (unoccupied_orbs_stm, unoccupied_evals_stm)
1111 6 : IF (nlumo_stm > 0) THEN
1112 8 : ALLOCATE (unoccupied_orbs_stm(dft_control%nspins))
1113 8 : ALLOCATE (unoccupied_evals_stm(dft_control%nspins))
1114 : CALL make_lumo_gpw(qs_env, scf_env, unoccupied_orbs_stm, unoccupied_evals_stm, &
1115 2 : nlumo_stm, nlumos)
1116 : END IF
1117 :
1118 : CALL th_stm_image(qs_env, stm_section, particles, unoccupied_orbs_stm, &
1119 6 : unoccupied_evals_stm)
1120 :
1121 6 : IF (nlumo_stm > 0) THEN
1122 4 : DO ispin = 1, dft_control%nspins
1123 4 : DEALLOCATE (unoccupied_evals_stm(ispin)%array)
1124 : END DO
1125 2 : DEALLOCATE (unoccupied_evals_stm)
1126 2 : CALL cp_fm_release(unoccupied_orbs_stm)
1127 : END IF
1128 : END IF
1129 : END IF
1130 :
1131 : ! Write molden file including unoccupied orbitals for OT calculations
1132 10525 : IF (.NOT. do_kpoints) THEN
1133 10257 : sprint_section => section_vals_get_subs_vals(dft_section, "PRINT%MO_MOLDEN")
1134 10257 : CALL section_vals_val_get(sprint_section, "OT_NLUMO", i_val=nlumo_molden)
1135 10257 : IF (nlumo_molden /= 0 .AND. scf_env%method == ot_method_nr) THEN
1136 : CALL get_qs_env(qs_env, mos=mos, qs_kind_set=qs_kind_set, &
1137 0 : particle_set=particle_set, cell=cell)
1138 0 : ALLOCATE (unoccupied_orbs(dft_control%nspins))
1139 0 : ALLOCATE (unoccupied_evals(dft_control%nspins))
1140 : CALL make_lumo_gpw(qs_env, scf_env, unoccupied_orbs, unoccupied_evals, &
1141 0 : nlumo_molden, nlumos)
1142 0 : IF (output_unit > 0) THEN
1143 : WRITE (output_unit, '(/,T2,A,I6,A)') &
1144 0 : "MO_MOLDEN| Writing ", nlumos, " unoccupied orbitals to molden file"
1145 : END IF
1146 : CALL write_mos_molden(mos, qs_kind_set, particle_set, sprint_section, cell=cell, &
1147 : unoccupied_orbs=unoccupied_orbs, &
1148 0 : unoccupied_evals=unoccupied_evals)
1149 0 : DO ispin = 1, dft_control%nspins
1150 0 : DEALLOCATE (unoccupied_evals(ispin)%array)
1151 0 : CALL cp_fm_release(unoccupied_orbs(ispin))
1152 : END DO
1153 0 : DEALLOCATE (unoccupied_evals)
1154 0 : DEALLOCATE (unoccupied_orbs)
1155 : END IF
1156 : END IF
1157 :
1158 : ! Print coherent X-ray diffraction spectrum
1159 10525 : CALL qs_scf_post_xray(input, dft_section, logger, qs_env, output_unit)
1160 :
1161 : ! Calculation of Electric Field Gradients
1162 10525 : CALL qs_scf_post_efg(input, logger, qs_env)
1163 :
1164 : ! Calculation of ET
1165 10525 : CALL qs_scf_post_et(input, qs_env, dft_control)
1166 :
1167 : ! Calculation of EPR Hyperfine Coupling Tensors
1168 10525 : CALL qs_scf_post_epr(input, logger, qs_env)
1169 :
1170 : ! Calculation of properties needed for BASIS_MOLOPT optimizations
1171 10525 : CALL qs_scf_post_molopt(input, logger, qs_env)
1172 :
1173 : ! Calculate ELF
1174 10525 : CALL qs_scf_post_elf(input, logger, qs_env)
1175 :
1176 : ! Use Wannier90 interface
1177 10525 : CALL wannier90_interface(input, logger, qs_env)
1178 :
1179 10525 : IF (my_do_mp2) THEN
1180 : ! Get everything back
1181 742 : DO ispin = 1, dft_control%nspins
1182 742 : CALL dbcsr_add(rho_ao(ispin, 1)%matrix, matrix_p_mp2(ispin)%matrix, 1.0_dp, -1.0_dp)
1183 : END DO
1184 322 : CALL qs_rho_update_rho(rho, qs_env=qs_env)
1185 322 : CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.)
1186 : END IF
1187 :
1188 10525 : CALL cp_openpmd_close_iterations()
1189 :
1190 10525 : CALL timestop(handle)
1191 :
1192 21050 : END SUBROUTINE scf_post_calculation_gpw
1193 :
1194 : ! **************************************************************************************************
1195 : !> \brief Gets the lumos, and eigenvalues for the lumos
1196 : !> \param qs_env ...
1197 : !> \param scf_env ...
1198 : !> \param unoccupied_orbs ...
1199 : !> \param unoccupied_evals ...
1200 : !> \param nlumo ...
1201 : !> \param nlumos ...
1202 : ! **************************************************************************************************
1203 34 : SUBROUTINE make_lumo_gpw(qs_env, scf_env, unoccupied_orbs, unoccupied_evals, nlumo, nlumos)
1204 :
1205 : TYPE(qs_environment_type), POINTER :: qs_env
1206 : TYPE(qs_scf_env_type), POINTER :: scf_env
1207 : TYPE(cp_fm_type), DIMENSION(:), INTENT(INOUT) :: unoccupied_orbs
1208 : TYPE(cp_1d_r_p_type), DIMENSION(:), POINTER :: unoccupied_evals
1209 : INTEGER, INTENT(IN) :: nlumo
1210 : INTEGER, INTENT(OUT) :: nlumos
1211 :
1212 : CHARACTER(len=*), PARAMETER :: routineN = 'make_lumo_gpw'
1213 :
1214 : INTEGER :: handle, homo, ispin, n, nao, nmo, &
1215 : output_unit
1216 : TYPE(admm_type), POINTER :: admm_env
1217 : TYPE(cp_blacs_env_type), POINTER :: blacs_env
1218 : TYPE(cp_fm_struct_type), POINTER :: fm_struct_tmp
1219 : TYPE(cp_fm_type), POINTER :: mo_coeff
1220 : TYPE(cp_logger_type), POINTER :: logger
1221 34 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_rmpv, matrix_s
1222 : TYPE(dft_control_type), POINTER :: dft_control
1223 34 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
1224 : TYPE(mp_para_env_type), POINTER :: para_env
1225 : TYPE(preconditioner_type), POINTER :: local_preconditioner
1226 : TYPE(scf_control_type), POINTER :: scf_control
1227 :
1228 34 : CALL timeset(routineN, handle)
1229 :
1230 34 : NULLIFY (mos, ks_rmpv, scf_control, dft_control, admm_env, para_env, blacs_env)
1231 : CALL get_qs_env(qs_env, &
1232 : mos=mos, &
1233 : matrix_ks=ks_rmpv, &
1234 : scf_control=scf_control, &
1235 : dft_control=dft_control, &
1236 : matrix_s=matrix_s, &
1237 : admm_env=admm_env, &
1238 : para_env=para_env, &
1239 34 : blacs_env=blacs_env)
1240 :
1241 34 : logger => cp_get_default_logger()
1242 34 : output_unit = cp_logger_get_default_io_unit(logger)
1243 :
1244 84 : DO ispin = 1, dft_control%nspins
1245 50 : NULLIFY (unoccupied_evals(ispin)%array)
1246 : ! Always write eigenvalues
1247 50 : IF (output_unit > 0) WRITE (output_unit, *) " "
1248 50 : IF (output_unit > 0) WRITE (output_unit, *) " Lowest Eigenvalues of the unoccupied subspace spin ", ispin
1249 50 : IF (output_unit > 0) WRITE (output_unit, FMT='(1X,A)') "-----------------------------------------------------"
1250 50 : CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, homo=homo, nao=nao, nmo=nmo)
1251 50 : CALL cp_fm_get_info(mo_coeff, nrow_global=n)
1252 50 : nlumos = MAX(1, MIN(nlumo, nao - nmo))
1253 50 : IF (nlumo == -1) nlumos = nao - nmo
1254 150 : ALLOCATE (unoccupied_evals(ispin)%array(nlumos))
1255 : CALL cp_fm_struct_create(fm_struct_tmp, para_env=para_env, context=blacs_env, &
1256 50 : nrow_global=n, ncol_global=nlumos)
1257 50 : CALL cp_fm_create(unoccupied_orbs(ispin), fm_struct_tmp, name="lumos")
1258 50 : CALL cp_fm_struct_release(fm_struct_tmp)
1259 50 : CALL cp_fm_init_random(unoccupied_orbs(ispin), nlumos)
1260 :
1261 : ! the full_all preconditioner makes not much sense for lumos search
1262 50 : NULLIFY (local_preconditioner)
1263 50 : IF (ASSOCIATED(scf_env%ot_preconditioner)) THEN
1264 26 : local_preconditioner => scf_env%ot_preconditioner(1)%preconditioner
1265 : ! this one can for sure not be right (as it has to match a given C0)
1266 26 : IF (local_preconditioner%in_use == ot_precond_full_all) THEN
1267 4 : NULLIFY (local_preconditioner)
1268 : END IF
1269 : END IF
1270 :
1271 : ! If we do ADMM, we add have to modify the Kohn-Sham matrix
1272 50 : IF (dft_control%do_admm) THEN
1273 0 : CALL admm_correct_for_eigenvalues(ispin, admm_env, ks_rmpv(ispin)%matrix)
1274 : END IF
1275 :
1276 : CALL ot_eigensolver(matrix_h=ks_rmpv(ispin)%matrix, matrix_s=matrix_s(1)%matrix, &
1277 : matrix_c_fm=unoccupied_orbs(ispin), &
1278 : matrix_orthogonal_space_fm=mo_coeff, &
1279 : eps_gradient=scf_control%eps_lumos, &
1280 : preconditioner=local_preconditioner, &
1281 : iter_max=scf_control%max_iter_lumos, &
1282 50 : size_ortho_space=nmo)
1283 :
1284 : CALL calculate_subspace_eigenvalues(unoccupied_orbs(ispin), ks_rmpv(ispin)%matrix, &
1285 : unoccupied_evals(ispin)%array, scr=output_unit, &
1286 50 : ionode=output_unit > 0)
1287 :
1288 : ! If we do ADMM, we restore the original Kohn-Sham matrix
1289 134 : IF (dft_control%do_admm) THEN
1290 0 : CALL admm_uncorrect_for_eigenvalues(ispin, admm_env, ks_rmpv(ispin)%matrix)
1291 : END IF
1292 :
1293 : END DO
1294 :
1295 34 : CALL timestop(handle)
1296 :
1297 34 : END SUBROUTINE make_lumo_gpw
1298 : ! **************************************************************************************************
1299 : !> \brief Computes and Prints Atomic Charges with several methods
1300 : !> \param input ...
1301 : !> \param logger ...
1302 : !> \param qs_env the qs_env in which the qs_env lives
1303 : ! **************************************************************************************************
1304 10525 : SUBROUTINE qs_scf_post_charges(input, logger, qs_env)
1305 : TYPE(section_vals_type), POINTER :: input
1306 : TYPE(cp_logger_type), POINTER :: logger
1307 : TYPE(qs_environment_type), POINTER :: qs_env
1308 :
1309 : CHARACTER(len=*), PARAMETER :: routineN = 'qs_scf_post_charges'
1310 :
1311 : INTEGER :: handle, print_level, unit_nr
1312 : LOGICAL :: do_kpoints, print_it
1313 : TYPE(section_vals_type), POINTER :: density_fit_section, print_key
1314 :
1315 10525 : CALL timeset(routineN, handle)
1316 :
1317 10525 : CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints)
1318 :
1319 : ! Mulliken charges require no further computation and are printed from write_mo_free_results
1320 :
1321 : ! Compute the Lowdin charges
1322 10525 : print_key => section_vals_get_subs_vals(input, "DFT%PRINT%LOWDIN")
1323 10525 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
1324 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%LOWDIN", extension=".lowdin", &
1325 82 : log_filename=.FALSE.)
1326 82 : print_level = 1
1327 82 : CALL section_vals_val_get(print_key, "PRINT_GOP", l_val=print_it)
1328 82 : IF (print_it) print_level = 2
1329 82 : CALL section_vals_val_get(print_key, "PRINT_ALL", l_val=print_it)
1330 82 : IF (print_it) print_level = 3
1331 82 : IF (do_kpoints) THEN
1332 2 : CPWARN("Lowdin charges not implemented for k-point calculations!")
1333 : ELSE
1334 80 : CALL lowdin_population_analysis(qs_env, unit_nr, print_level)
1335 : END IF
1336 82 : CALL cp_print_key_finished_output(unit_nr, logger, input, "DFT%PRINT%LOWDIN")
1337 : END IF
1338 :
1339 : ! Compute the RESP charges
1340 10525 : CALL resp_fit(qs_env)
1341 :
1342 : ! Compute the Density Derived Atomic Point charges with the Bloechl scheme
1343 10525 : print_key => section_vals_get_subs_vals(input, "PROPERTIES%FIT_CHARGE")
1344 10525 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
1345 : unit_nr = cp_print_key_unit_nr(logger, input, "PROPERTIES%FIT_CHARGE", extension=".Fitcharge", &
1346 102 : log_filename=.FALSE.)
1347 102 : density_fit_section => section_vals_get_subs_vals(input, "DFT%DENSITY_FITTING")
1348 102 : CALL get_ddapc(qs_env, .FALSE., density_fit_section, iwc=unit_nr)
1349 102 : CALL cp_print_key_finished_output(unit_nr, logger, input, "PROPERTIES%FIT_CHARGE")
1350 : END IF
1351 :
1352 10525 : CALL timestop(handle)
1353 :
1354 10525 : END SUBROUTINE qs_scf_post_charges
1355 :
1356 : ! **************************************************************************************************
1357 : !> \brief Computes and prints the Cube Files for MO
1358 : !> \param input ...
1359 : !> \param dft_section ...
1360 : !> \param dft_control ...
1361 : !> \param logger ...
1362 : !> \param qs_env the qs_env in which the qs_env lives
1363 : !> \param mo_coeff ...
1364 : !> \param wf_g ...
1365 : !> \param wf_r ...
1366 : !> \param particles ...
1367 : !> \param homo ...
1368 : !> \param ispin ...
1369 : !> \param mo_section ...
1370 : ! **************************************************************************************************
1371 146 : SUBROUTINE qs_scf_post_occ_cubes(input, dft_section, dft_control, logger, qs_env, &
1372 : mo_coeff, wf_g, wf_r, particles, homo, ispin, mo_section)
1373 : TYPE(section_vals_type), POINTER :: input, dft_section
1374 : TYPE(dft_control_type), POINTER :: dft_control
1375 : TYPE(cp_logger_type), POINTER :: logger
1376 : TYPE(qs_environment_type), POINTER :: qs_env
1377 : TYPE(cp_fm_type), INTENT(IN) :: mo_coeff
1378 : TYPE(pw_c1d_gs_type), INTENT(INOUT) :: wf_g
1379 : TYPE(pw_r3d_rs_type), INTENT(INOUT) :: wf_r
1380 : TYPE(particle_list_type), POINTER :: particles
1381 : INTEGER, INTENT(IN) :: homo, ispin
1382 : TYPE(cp_section_key) :: mo_section
1383 :
1384 : CHARACTER(len=*), PARAMETER :: routineN = 'qs_scf_post_occ_cubes'
1385 :
1386 : CHARACTER(LEN=default_path_length) :: filename, my_pos_cube, title
1387 : INTEGER :: handle, i, ir, ivector, n_rep, nhomo, &
1388 : nlist, unit_nr
1389 146 : INTEGER, DIMENSION(:), POINTER :: list, list_index
1390 : LOGICAL :: append_cube, mpi_io
1391 146 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1392 : TYPE(cell_type), POINTER :: cell
1393 146 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1394 : TYPE(pw_env_type), POINTER :: pw_env
1395 146 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1396 :
1397 146 : CALL timeset(routineN, handle)
1398 :
1399 : #ifndef __OPENPMD
1400 : ! Error should usually be caught earlier as PRINT%MO_OPENPMD is not added to the input section
1401 : ! if openPMD is not activated
1402 146 : CPASSERT(mo_section%grid_output /= grid_output_openpmd)
1403 : #endif
1404 :
1405 146 : NULLIFY (list_index)
1406 :
1407 : IF (BTEST(cp_print_key_should_output(logger%iter_info, dft_section, mo_section%relative_section_key) &
1408 146 : , cp_p_file) .AND. section_get_lval(dft_section, mo_section%concat_to_relative(section_key_do_write(mo_section%grid_output)))) THEN
1409 108 : nhomo = section_get_ival(dft_section, mo_section%concat_to_relative("%NHOMO"))
1410 : ! For openPMD, refer to access modes instead of APPEND key
1411 108 : IF (mo_section%grid_output == grid_output_cubes) THEN
1412 108 : append_cube = section_get_lval(dft_section, mo_section%concat_to_relative("%APPEND"))
1413 : END IF
1414 108 : my_pos_cube = "REWIND"
1415 108 : IF (append_cube) THEN
1416 0 : my_pos_cube = "APPEND"
1417 : END IF
1418 108 : CALL section_vals_val_get(dft_section, mo_section%concat_to_relative("%HOMO_LIST"), n_rep_val=n_rep)
1419 108 : IF (n_rep > 0) THEN ! write the cubes of the list
1420 0 : nlist = 0
1421 0 : DO ir = 1, n_rep
1422 0 : NULLIFY (list)
1423 : CALL section_vals_val_get(dft_section, mo_section%concat_to_relative("%HOMO_LIST"), i_rep_val=ir, &
1424 0 : i_vals=list)
1425 0 : IF (ASSOCIATED(list)) THEN
1426 0 : CALL reallocate(list_index, 1, nlist + SIZE(list))
1427 0 : DO i = 1, SIZE(list)
1428 0 : list_index(i + nlist) = list(i)
1429 : END DO
1430 0 : nlist = nlist + SIZE(list)
1431 : END IF
1432 : END DO
1433 : ELSE
1434 :
1435 108 : IF (nhomo == -1) nhomo = homo
1436 108 : nlist = homo - MAX(1, homo - nhomo + 1) + 1
1437 324 : ALLOCATE (list_index(nlist))
1438 220 : DO i = 1, nlist
1439 220 : list_index(i) = MAX(1, homo - nhomo + 1) + i - 1
1440 : END DO
1441 : END IF
1442 220 : DO i = 1, nlist
1443 112 : ivector = list_index(i)
1444 : CALL get_qs_env(qs_env=qs_env, &
1445 : atomic_kind_set=atomic_kind_set, &
1446 : qs_kind_set=qs_kind_set, &
1447 : cell=cell, &
1448 : particle_set=particle_set, &
1449 112 : pw_env=pw_env)
1450 : CALL calculate_wavefunction(mo_coeff, ivector, wf_r, wf_g, atomic_kind_set, qs_kind_set, &
1451 112 : cell, dft_control, particle_set, pw_env)
1452 112 : WRITE (filename, '(a4,I5.5,a1,I1.1)') "WFN_", ivector, "_", ispin
1453 112 : mpi_io = .TRUE.
1454 :
1455 : unit_nr = mo_section%print_key_unit_nr(logger, input, mo_section%absolute_section_key, extension=".cube", &
1456 : middle_name=TRIM(filename), file_position=my_pos_cube, log_filename=.FALSE., &
1457 112 : mpi_io=mpi_io, openpmd_basename="dft-mo")
1458 112 : WRITE (title, *) "WAVEFUNCTION ", ivector, " spin ", ispin, " i.e. HOMO - ", ivector - homo
1459 : CALL mo_section%write_pw(wf_r, unit_nr, title, particles=particles, &
1460 : stride=section_get_ivals(dft_section, mo_section%concat_to_relative("%STRIDE")), &
1461 : max_file_size_mb=section_get_rval(dft_section, "PRINT%MO_CUBES%MAX_FILE_SIZE_MB"), &
1462 112 : mpi_io=mpi_io)
1463 220 : CALL mo_section%print_key_finished_output(unit_nr, logger, input, mo_section%absolute_section_key, mpi_io=mpi_io)
1464 : END DO
1465 254 : IF (ASSOCIATED(list_index)) DEALLOCATE (list_index)
1466 : END IF
1467 :
1468 146 : CALL timestop(handle)
1469 :
1470 146 : END SUBROUTINE qs_scf_post_occ_cubes
1471 :
1472 : ! **************************************************************************************************
1473 : !> \brief Computes and prints the Cube Files for MO
1474 : !> \param input ...
1475 : !> \param dft_section ...
1476 : !> \param dft_control ...
1477 : !> \param logger ...
1478 : !> \param qs_env the qs_env in which the qs_env lives
1479 : !> \param unoccupied_orbs ...
1480 : !> \param wf_g ...
1481 : !> \param wf_r ...
1482 : !> \param particles ...
1483 : !> \param nlumos ...
1484 : !> \param homo ...
1485 : !> \param ispin ...
1486 : !> \param lumo ...
1487 : !> \param mo_section ...
1488 : ! **************************************************************************************************
1489 146 : SUBROUTINE qs_scf_post_unocc_cubes(input, dft_section, dft_control, logger, qs_env, &
1490 : unoccupied_orbs, wf_g, wf_r, particles, nlumos, homo, ispin, lumo, mo_section)
1491 :
1492 : TYPE(section_vals_type), POINTER :: input, dft_section
1493 : TYPE(dft_control_type), POINTER :: dft_control
1494 : TYPE(cp_logger_type), POINTER :: logger
1495 : TYPE(qs_environment_type), POINTER :: qs_env
1496 : TYPE(cp_fm_type), INTENT(IN) :: unoccupied_orbs
1497 : TYPE(pw_c1d_gs_type), INTENT(INOUT) :: wf_g
1498 : TYPE(pw_r3d_rs_type), INTENT(INOUT) :: wf_r
1499 : TYPE(particle_list_type), POINTER :: particles
1500 : INTEGER, INTENT(IN) :: nlumos, homo, ispin
1501 : INTEGER, INTENT(IN), OPTIONAL :: lumo
1502 : TYPE(cp_section_key) :: mo_section
1503 :
1504 : CHARACTER(len=*), PARAMETER :: routineN = 'qs_scf_post_unocc_cubes'
1505 :
1506 : CHARACTER(LEN=default_path_length) :: filename, my_pos_cube, title
1507 : INTEGER :: handle, ifirst, index_mo, ivector, &
1508 : unit_nr
1509 : LOGICAL :: append_cube, mpi_io
1510 146 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1511 : TYPE(cell_type), POINTER :: cell
1512 146 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1513 : TYPE(pw_env_type), POINTER :: pw_env
1514 146 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1515 :
1516 146 : CALL timeset(routineN, handle)
1517 :
1518 : #ifndef __OPENPMD
1519 : ! Error should usually be caught earlier as PRINT%MO_OPENPMD is not added to the input section
1520 : ! if openPMD is not activated
1521 146 : CPASSERT(mo_section%grid_output /= grid_output_openpmd)
1522 : #endif
1523 :
1524 : IF (BTEST(cp_print_key_should_output(logger%iter_info, dft_section, mo_section%relative_section_key), cp_p_file) &
1525 146 : .AND. section_get_lval(dft_section, mo_section%concat_to_relative(section_key_do_write(mo_section%grid_output)))) THEN
1526 108 : NULLIFY (qs_kind_set, particle_set, pw_env, cell)
1527 : ! For openPMD, refer to access modes instead of APPEND key
1528 108 : IF (mo_section%grid_output == grid_output_cubes) THEN
1529 108 : append_cube = section_get_lval(dft_section, mo_section%concat_to_relative("%APPEND"))
1530 : END IF
1531 108 : my_pos_cube = "REWIND"
1532 108 : IF (append_cube) THEN
1533 0 : my_pos_cube = "APPEND"
1534 : END IF
1535 108 : ifirst = 1
1536 108 : IF (PRESENT(lumo)) ifirst = lumo
1537 396 : DO ivector = ifirst, ifirst + nlumos - 1
1538 : CALL get_qs_env(qs_env=qs_env, &
1539 : atomic_kind_set=atomic_kind_set, &
1540 : qs_kind_set=qs_kind_set, &
1541 : cell=cell, &
1542 : particle_set=particle_set, &
1543 142 : pw_env=pw_env)
1544 : CALL calculate_wavefunction(unoccupied_orbs, ivector, wf_r, wf_g, atomic_kind_set, &
1545 142 : qs_kind_set, cell, dft_control, particle_set, pw_env)
1546 :
1547 142 : IF (ifirst == 1) THEN
1548 130 : index_mo = homo + ivector
1549 : ELSE
1550 12 : index_mo = ivector
1551 : END IF
1552 142 : WRITE (filename, '(a4,I5.5,a1,I1.1)') "WFN_", index_mo, "_", ispin
1553 142 : mpi_io = .TRUE.
1554 :
1555 : unit_nr = mo_section%print_key_unit_nr(logger, input, mo_section%absolute_section_key, extension=".cube", &
1556 : middle_name=TRIM(filename), file_position=my_pos_cube, log_filename=.FALSE., &
1557 142 : mpi_io=mpi_io, openpmd_basename="dft-mo")
1558 142 : WRITE (title, *) "WAVEFUNCTION ", index_mo, " spin ", ispin, " i.e. LUMO + ", ifirst + ivector - 2
1559 : CALL mo_section%write_pw(wf_r, unit_nr, title, particles=particles, &
1560 : stride=section_get_ivals(dft_section, mo_section%concat_to_relative("%STRIDE")), &
1561 : max_file_size_mb=section_get_rval(dft_section, "PRINT%MO_CUBES%MAX_FILE_SIZE_MB"), &
1562 142 : mpi_io=mpi_io)
1563 250 : CALL mo_section%print_key_finished_output(unit_nr, logger, input, mo_section%absolute_section_key, mpi_io=mpi_io)
1564 :
1565 : END DO
1566 : END IF
1567 :
1568 146 : CALL timestop(handle)
1569 :
1570 146 : END SUBROUTINE qs_scf_post_unocc_cubes
1571 :
1572 : ! **************************************************************************************************
1573 : !> \brief Computes and prints electric moments
1574 : !> \param input ...
1575 : !> \param logger ...
1576 : !> \param qs_env the qs_env in which the qs_env lives
1577 : !> \param output_unit ...
1578 : ! **************************************************************************************************
1579 11715 : SUBROUTINE qs_scf_post_moments(input, logger, qs_env, output_unit)
1580 : TYPE(section_vals_type), POINTER :: input
1581 : TYPE(cp_logger_type), POINTER :: logger
1582 : TYPE(qs_environment_type), POINTER :: qs_env
1583 : INTEGER, INTENT(IN) :: output_unit
1584 :
1585 : CHARACTER(len=*), PARAMETER :: routineN = 'qs_scf_post_moments'
1586 :
1587 : CHARACTER(LEN=default_path_length) :: filename
1588 : INTEGER :: handle, max_nmo, maxmom, reference, &
1589 : unit_nr
1590 : LOGICAL :: com_nl, do_kpoints, magnetic, periodic, &
1591 : second_ref_point, vel_reprs
1592 11715 : REAL(KIND=dp), DIMENSION(:), POINTER :: ref_point
1593 : TYPE(section_vals_type), POINTER :: print_key
1594 :
1595 11715 : CALL timeset(routineN, handle)
1596 :
1597 : print_key => section_vals_get_subs_vals(section_vals=input, &
1598 11715 : subsection_name="DFT%PRINT%MOMENTS")
1599 :
1600 11715 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
1601 :
1602 : maxmom = section_get_ival(section_vals=input, &
1603 1434 : keyword_name="DFT%PRINT%MOMENTS%MAX_MOMENT")
1604 : periodic = section_get_lval(section_vals=input, &
1605 1434 : keyword_name="DFT%PRINT%MOMENTS%PERIODIC")
1606 : reference = section_get_ival(section_vals=input, &
1607 1434 : keyword_name="DFT%PRINT%MOMENTS%REFERENCE")
1608 : magnetic = section_get_lval(section_vals=input, &
1609 1434 : keyword_name="DFT%PRINT%MOMENTS%MAGNETIC")
1610 : vel_reprs = section_get_lval(section_vals=input, &
1611 1434 : keyword_name="DFT%PRINT%MOMENTS%VEL_REPRS")
1612 : com_nl = section_get_lval(section_vals=input, &
1613 1434 : keyword_name="DFT%PRINT%MOMENTS%COM_NL")
1614 : second_ref_point = section_get_lval(section_vals=input, &
1615 1434 : keyword_name="DFT%PRINT%MOMENTS%SECOND_REFERENCE_POINT")
1616 : max_nmo = section_get_ival(section_vals=input, &
1617 1434 : keyword_name="DFT%PRINT%MOMENTS%MAX_NMO")
1618 :
1619 1434 : NULLIFY (ref_point)
1620 1434 : CALL section_vals_val_get(input, "DFT%PRINT%MOMENTS%REF_POINT", r_vals=ref_point)
1621 : unit_nr = cp_print_key_unit_nr(logger=logger, basis_section=input, &
1622 : print_key_path="DFT%PRINT%MOMENTS", extension=".dat", &
1623 1434 : middle_name="moments", log_filename=.FALSE.)
1624 :
1625 1434 : IF (output_unit > 0) THEN
1626 727 : IF (unit_nr /= output_unit) THEN
1627 33 : INQUIRE (UNIT=unit_nr, NAME=filename)
1628 : WRITE (UNIT=output_unit, FMT="(/,T2,A,2(/,T3,A),/)") &
1629 33 : "MOMENTS", "The electric/magnetic moments are written to file:", &
1630 66 : TRIM(filename)
1631 : ELSE
1632 694 : WRITE (UNIT=output_unit, FMT="(/,T2,A)") "ELECTRIC/MAGNETIC MOMENTS"
1633 : END IF
1634 : END IF
1635 :
1636 1434 : CALL get_qs_env(qs_env, do_kpoints=do_kpoints)
1637 :
1638 1434 : IF (do_kpoints) THEN
1639 10 : CALL qs_moment_kpoints(qs_env, maxmom, reference, ref_point, max_nmo, unit_nr)
1640 : ELSE
1641 1424 : IF (periodic) THEN
1642 472 : CALL qs_moment_berry_phase(qs_env, magnetic, maxmom, reference, ref_point, unit_nr)
1643 : ELSE
1644 952 : CALL qs_moment_locop(qs_env, magnetic, maxmom, reference, ref_point, unit_nr, vel_reprs, com_nl)
1645 : END IF
1646 : END IF
1647 :
1648 : CALL cp_print_key_finished_output(unit_nr=unit_nr, logger=logger, &
1649 1434 : basis_section=input, print_key_path="DFT%PRINT%MOMENTS")
1650 :
1651 1434 : IF (second_ref_point) THEN
1652 : reference = section_get_ival(section_vals=input, &
1653 0 : keyword_name="DFT%PRINT%MOMENTS%REFERENCE_2")
1654 :
1655 0 : NULLIFY (ref_point)
1656 0 : CALL section_vals_val_get(input, "DFT%PRINT%MOMENTS%REF_POINT_2", r_vals=ref_point)
1657 : unit_nr = cp_print_key_unit_nr(logger=logger, basis_section=input, &
1658 : print_key_path="DFT%PRINT%MOMENTS", extension=".dat", &
1659 0 : middle_name="moments_refpoint_2", log_filename=.FALSE.)
1660 :
1661 0 : IF (output_unit > 0) THEN
1662 0 : IF (unit_nr /= output_unit) THEN
1663 0 : INQUIRE (UNIT=unit_nr, NAME=filename)
1664 : WRITE (UNIT=output_unit, FMT="(/,T2,A,2(/,T3,A),/)") &
1665 0 : "MOMENTS", "The electric/magnetic moments for the second reference point are written to file:", &
1666 0 : TRIM(filename)
1667 : ELSE
1668 0 : WRITE (UNIT=output_unit, FMT="(/,T2,A)") "ELECTRIC/MAGNETIC MOMENTS"
1669 : END IF
1670 : END IF
1671 0 : IF (do_kpoints) THEN
1672 0 : CALL qs_moment_kpoints(qs_env, maxmom, reference, ref_point, max_nmo, unit_nr)
1673 : ELSE
1674 0 : IF (periodic) THEN
1675 0 : CALL qs_moment_berry_phase(qs_env, magnetic, maxmom, reference, ref_point, unit_nr)
1676 : ELSE
1677 0 : CALL qs_moment_locop(qs_env, magnetic, maxmom, reference, ref_point, unit_nr, vel_reprs, com_nl)
1678 : END IF
1679 : END IF
1680 : CALL cp_print_key_finished_output(unit_nr=unit_nr, logger=logger, &
1681 0 : basis_section=input, print_key_path="DFT%PRINT%MOMENTS")
1682 : END IF
1683 :
1684 : END IF
1685 :
1686 11715 : CALL timestop(handle)
1687 :
1688 11715 : END SUBROUTINE qs_scf_post_moments
1689 :
1690 : ! **************************************************************************************************
1691 : !> \brief Computes and prints the X-ray diffraction spectrum.
1692 : !> \param input ...
1693 : !> \param dft_section ...
1694 : !> \param logger ...
1695 : !> \param qs_env the qs_env in which the qs_env lives
1696 : !> \param output_unit ...
1697 : ! **************************************************************************************************
1698 10525 : SUBROUTINE qs_scf_post_xray(input, dft_section, logger, qs_env, output_unit)
1699 :
1700 : TYPE(section_vals_type), POINTER :: input, dft_section
1701 : TYPE(cp_logger_type), POINTER :: logger
1702 : TYPE(qs_environment_type), POINTER :: qs_env
1703 : INTEGER, INTENT(IN) :: output_unit
1704 :
1705 : CHARACTER(LEN=*), PARAMETER :: routineN = 'qs_scf_post_xray'
1706 :
1707 : CHARACTER(LEN=default_path_length) :: filename
1708 : INTEGER :: handle, unit_nr
1709 : REAL(KIND=dp) :: q_max
1710 : TYPE(section_vals_type), POINTER :: print_key
1711 :
1712 10525 : CALL timeset(routineN, handle)
1713 :
1714 : print_key => section_vals_get_subs_vals(section_vals=input, &
1715 10525 : subsection_name="DFT%PRINT%XRAY_DIFFRACTION_SPECTRUM")
1716 :
1717 10525 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
1718 : q_max = section_get_rval(section_vals=dft_section, &
1719 30 : keyword_name="PRINT%XRAY_DIFFRACTION_SPECTRUM%Q_MAX")
1720 : unit_nr = cp_print_key_unit_nr(logger=logger, &
1721 : basis_section=input, &
1722 : print_key_path="DFT%PRINT%XRAY_DIFFRACTION_SPECTRUM", &
1723 : extension=".dat", &
1724 : middle_name="xrd", &
1725 30 : log_filename=.FALSE.)
1726 30 : IF (output_unit > 0) THEN
1727 15 : INQUIRE (UNIT=unit_nr, NAME=filename)
1728 : WRITE (UNIT=output_unit, FMT="(/,/,T2,A)") &
1729 15 : "X-RAY DIFFRACTION SPECTRUM"
1730 15 : IF (unit_nr /= output_unit) THEN
1731 : WRITE (UNIT=output_unit, FMT="(/,T3,A,/,/,T3,A,/)") &
1732 14 : "The coherent X-ray diffraction spectrum is written to the file:", &
1733 28 : TRIM(filename)
1734 : END IF
1735 : END IF
1736 : CALL xray_diffraction_spectrum(qs_env=qs_env, &
1737 : unit_number=unit_nr, &
1738 30 : q_max=q_max)
1739 : CALL cp_print_key_finished_output(unit_nr=unit_nr, &
1740 : logger=logger, &
1741 : basis_section=input, &
1742 30 : print_key_path="DFT%PRINT%XRAY_DIFFRACTION_SPECTRUM")
1743 : END IF
1744 :
1745 10525 : CALL timestop(handle)
1746 :
1747 10525 : END SUBROUTINE qs_scf_post_xray
1748 :
1749 : ! **************************************************************************************************
1750 : !> \brief Computes and prints Electric Field Gradient
1751 : !> \param input ...
1752 : !> \param logger ...
1753 : !> \param qs_env the qs_env in which the qs_env lives
1754 : ! **************************************************************************************************
1755 10525 : SUBROUTINE qs_scf_post_efg(input, logger, qs_env)
1756 : TYPE(section_vals_type), POINTER :: input
1757 : TYPE(cp_logger_type), POINTER :: logger
1758 : TYPE(qs_environment_type), POINTER :: qs_env
1759 :
1760 : CHARACTER(len=*), PARAMETER :: routineN = 'qs_scf_post_efg'
1761 :
1762 : INTEGER :: handle
1763 : TYPE(section_vals_type), POINTER :: print_key
1764 :
1765 10525 : CALL timeset(routineN, handle)
1766 :
1767 : print_key => section_vals_get_subs_vals(section_vals=input, &
1768 10525 : subsection_name="DFT%PRINT%ELECTRIC_FIELD_GRADIENT")
1769 10525 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), &
1770 : cp_p_file)) THEN
1771 30 : CALL qs_efg_calc(qs_env=qs_env)
1772 : END IF
1773 :
1774 10525 : CALL timestop(handle)
1775 :
1776 10525 : END SUBROUTINE qs_scf_post_efg
1777 :
1778 : ! **************************************************************************************************
1779 : !> \brief Computes the Electron Transfer Coupling matrix element
1780 : !> \param input ...
1781 : !> \param qs_env the qs_env in which the qs_env lives
1782 : !> \param dft_control ...
1783 : ! **************************************************************************************************
1784 21050 : SUBROUTINE qs_scf_post_et(input, qs_env, dft_control)
1785 : TYPE(section_vals_type), POINTER :: input
1786 : TYPE(qs_environment_type), POINTER :: qs_env
1787 : TYPE(dft_control_type), POINTER :: dft_control
1788 :
1789 : CHARACTER(len=*), PARAMETER :: routineN = 'qs_scf_post_et'
1790 :
1791 : INTEGER :: handle, ispin
1792 : LOGICAL :: do_et
1793 10525 : TYPE(cp_fm_type), DIMENSION(:), POINTER :: my_mos
1794 : TYPE(section_vals_type), POINTER :: et_section
1795 :
1796 10525 : CALL timeset(routineN, handle)
1797 :
1798 : do_et = .FALSE.
1799 10525 : et_section => section_vals_get_subs_vals(input, "PROPERTIES%ET_COUPLING")
1800 10525 : CALL section_vals_get(et_section, explicit=do_et)
1801 10525 : IF (do_et) THEN
1802 10 : IF (qs_env%et_coupling%first_run) THEN
1803 10 : NULLIFY (my_mos)
1804 50 : ALLOCATE (my_mos(dft_control%nspins))
1805 50 : ALLOCATE (qs_env%et_coupling%et_mo_coeff(dft_control%nspins))
1806 30 : DO ispin = 1, dft_control%nspins
1807 : CALL cp_fm_create(matrix=my_mos(ispin), &
1808 : matrix_struct=qs_env%mos(ispin)%mo_coeff%matrix_struct, &
1809 20 : name="FIRST_RUN_COEFF"//TRIM(ADJUSTL(cp_to_string(ispin)))//"MATRIX")
1810 : CALL cp_fm_to_fm(qs_env%mos(ispin)%mo_coeff, &
1811 30 : my_mos(ispin))
1812 : END DO
1813 10 : CALL set_et_coupling_type(qs_env%et_coupling, et_mo_coeff=my_mos)
1814 10 : DEALLOCATE (my_mos)
1815 : END IF
1816 : END IF
1817 :
1818 10525 : CALL timestop(handle)
1819 :
1820 10525 : END SUBROUTINE qs_scf_post_et
1821 :
1822 : ! **************************************************************************************************
1823 : !> \brief compute the electron localization function
1824 : !>
1825 : !> \param input ...
1826 : !> \param logger ...
1827 : !> \param qs_env ...
1828 : !> \par History
1829 : !> 2012-07 Created [MI]
1830 : ! **************************************************************************************************
1831 10525 : SUBROUTINE qs_scf_post_elf(input, logger, qs_env)
1832 : TYPE(section_vals_type), POINTER :: input
1833 : TYPE(cp_logger_type), POINTER :: logger
1834 : TYPE(qs_environment_type), POINTER :: qs_env
1835 :
1836 : CHARACTER(len=*), PARAMETER :: routineN = 'qs_scf_post_elf'
1837 :
1838 : CHARACTER(LEN=default_path_length) :: filename, mpi_filename, my_pos_cube, &
1839 : title
1840 : INTEGER :: handle, ispin, output_unit, unit_nr
1841 : LOGICAL :: append_cube, gapw, mpi_io
1842 : REAL(dp) :: rho_cutoff
1843 : TYPE(cp_section_key) :: elf_section_key
1844 : TYPE(dft_control_type), POINTER :: dft_control
1845 : TYPE(particle_list_type), POINTER :: particles
1846 : TYPE(pw_env_type), POINTER :: pw_env
1847 10525 : TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: pw_pools
1848 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1849 10525 : TYPE(pw_r3d_rs_type), ALLOCATABLE, DIMENSION(:) :: elf_r
1850 : TYPE(qs_subsys_type), POINTER :: subsys
1851 : TYPE(section_vals_type), POINTER :: elf_section
1852 :
1853 10525 : CALL timeset(routineN, handle)
1854 10525 : output_unit = cp_logger_get_default_io_unit(logger)
1855 :
1856 10525 : elf_section_key = cube_or_openpmd(input, str_elf_cubes, str_elf_openpmd, logger)
1857 :
1858 10525 : elf_section => section_vals_get_subs_vals(input, elf_section_key%absolute_section_key)
1859 10525 : IF (elf_section_key%do_output) THEN
1860 :
1861 80 : NULLIFY (dft_control, pw_env, auxbas_pw_pool, pw_pools, particles, subsys)
1862 80 : CALL get_qs_env(qs_env, dft_control=dft_control, pw_env=pw_env, subsys=subsys)
1863 80 : CALL qs_subsys_get(subsys, particles=particles)
1864 :
1865 80 : gapw = dft_control%qs_control%gapw
1866 80 : IF (.NOT. gapw) THEN
1867 : ! allocate
1868 322 : ALLOCATE (elf_r(dft_control%nspins))
1869 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
1870 80 : pw_pools=pw_pools)
1871 162 : DO ispin = 1, dft_control%nspins
1872 82 : CALL auxbas_pw_pool%create_pw(elf_r(ispin))
1873 162 : CALL pw_zero(elf_r(ispin))
1874 : END DO
1875 :
1876 80 : IF (output_unit > 0) THEN
1877 : WRITE (UNIT=output_unit, FMT="(/,T15,A,/)") &
1878 40 : " ----- ELF is computed on the real space grid -----"
1879 : END IF
1880 80 : rho_cutoff = section_get_rval(elf_section, "density_cutoff")
1881 80 : CALL qs_elf_calc(qs_env, elf_r, rho_cutoff)
1882 :
1883 : ! write ELF into cube file
1884 :
1885 : ! For openPMD, refer to access modes instead of APPEND key
1886 80 : IF (elf_section_key%grid_output == grid_output_cubes) THEN
1887 80 : append_cube = section_get_lval(elf_section, "APPEND")
1888 : END IF
1889 80 : my_pos_cube = "REWIND"
1890 80 : IF (append_cube) THEN
1891 0 : my_pos_cube = "APPEND"
1892 : END IF
1893 :
1894 162 : DO ispin = 1, dft_control%nspins
1895 82 : WRITE (filename, '(a5,I1.1)') "ELF_S", ispin
1896 82 : WRITE (title, *) "ELF spin ", ispin
1897 82 : mpi_io = .TRUE.
1898 : unit_nr = elf_section_key%print_key_unit_nr( &
1899 : logger, input, elf_section_key%absolute_section_key, extension=".cube", &
1900 : middle_name=TRIM(filename), file_position=my_pos_cube, log_filename=.FALSE., &
1901 82 : mpi_io=mpi_io, fout=mpi_filename, openpmd_basename="dft-elf")
1902 82 : IF (output_unit > 0) THEN
1903 41 : IF (.NOT. mpi_io) THEN
1904 0 : INQUIRE (UNIT=unit_nr, NAME=filename)
1905 : ELSE
1906 41 : filename = mpi_filename
1907 : END IF
1908 : WRITE (UNIT=output_unit, FMT="(/,T2,A,/,/,T2,A)") &
1909 41 : "ELF is written in "//elf_section_key%format_name//" file format to the file:", &
1910 82 : TRIM(filename)
1911 : END IF
1912 :
1913 : CALL elf_section_key%write_pw(elf_r(ispin), unit_nr, title, particles=particles, &
1914 82 : stride=section_get_ivals(elf_section, "STRIDE"), mpi_io=mpi_io)
1915 : CALL elf_section_key%print_key_finished_output( &
1916 : unit_nr, &
1917 : logger, &
1918 : input, &
1919 : elf_section_key%absolute_section_key, &
1920 82 : mpi_io=mpi_io)
1921 :
1922 162 : CALL auxbas_pw_pool%give_back_pw(elf_r(ispin))
1923 : END DO
1924 :
1925 : ! deallocate
1926 80 : DEALLOCATE (elf_r)
1927 :
1928 : ELSE
1929 : ! not implemented
1930 0 : CPWARN("ELF not implemented for GAPW calculations!")
1931 : END IF
1932 :
1933 : END IF ! print key
1934 :
1935 10525 : CALL timestop(handle)
1936 :
1937 21050 : END SUBROUTINE qs_scf_post_elf
1938 :
1939 : ! **************************************************************************************************
1940 : !> \brief computes the condition number of the overlap matrix and
1941 : !> prints the value of the total energy. This is needed
1942 : !> for BASIS_MOLOPT optimizations
1943 : !> \param input ...
1944 : !> \param logger ...
1945 : !> \param qs_env the qs_env in which the qs_env lives
1946 : !> \par History
1947 : !> 2007-07 Created [Joost VandeVondele]
1948 : ! **************************************************************************************************
1949 10525 : SUBROUTINE qs_scf_post_molopt(input, logger, qs_env)
1950 : TYPE(section_vals_type), POINTER :: input
1951 : TYPE(cp_logger_type), POINTER :: logger
1952 : TYPE(qs_environment_type), POINTER :: qs_env
1953 :
1954 : CHARACTER(len=*), PARAMETER :: routineN = 'qs_scf_post_molopt'
1955 :
1956 : INTEGER :: handle, nao, unit_nr
1957 : REAL(KIND=dp) :: S_cond_number
1958 10525 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: eigenvalues
1959 : TYPE(cp_fm_struct_type), POINTER :: ao_ao_fmstruct
1960 : TYPE(cp_fm_type) :: fm_s, fm_work
1961 : TYPE(cp_fm_type), POINTER :: mo_coeff
1962 10525 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
1963 10525 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
1964 : TYPE(qs_energy_type), POINTER :: energy
1965 : TYPE(section_vals_type), POINTER :: print_key
1966 :
1967 10525 : CALL timeset(routineN, handle)
1968 :
1969 : print_key => section_vals_get_subs_vals(section_vals=input, &
1970 10525 : subsection_name="DFT%PRINT%BASIS_MOLOPT_QUANTITIES")
1971 10525 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), &
1972 : cp_p_file)) THEN
1973 :
1974 28 : CALL get_qs_env(qs_env, energy=energy, matrix_s=matrix_s, mos=mos)
1975 :
1976 : ! set up the two needed full matrices, using mo_coeff as a template
1977 28 : CALL get_mo_set(mo_set=mos(1), mo_coeff=mo_coeff, nao=nao)
1978 : CALL cp_fm_struct_create(fmstruct=ao_ao_fmstruct, &
1979 : nrow_global=nao, ncol_global=nao, &
1980 28 : template_fmstruct=mo_coeff%matrix_struct)
1981 : CALL cp_fm_create(fm_s, matrix_struct=ao_ao_fmstruct, &
1982 28 : name="fm_s")
1983 : CALL cp_fm_create(fm_work, matrix_struct=ao_ao_fmstruct, &
1984 28 : name="fm_work")
1985 28 : CALL cp_fm_struct_release(ao_ao_fmstruct)
1986 84 : ALLOCATE (eigenvalues(nao))
1987 :
1988 28 : CALL copy_dbcsr_to_fm(matrix_s(1)%matrix, fm_s)
1989 28 : CALL choose_eigv_solver(fm_s, fm_work, eigenvalues)
1990 :
1991 28 : CALL cp_fm_release(fm_s)
1992 28 : CALL cp_fm_release(fm_work)
1993 :
1994 1048 : S_cond_number = MAXVAL(ABS(eigenvalues))/MAX(MINVAL(ABS(eigenvalues)), EPSILON(0.0_dp))
1995 :
1996 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%BASIS_MOLOPT_QUANTITIES", &
1997 28 : extension=".molopt")
1998 :
1999 28 : IF (unit_nr > 0) THEN
2000 : ! please keep this format fixed, needs to be grepable for molopt
2001 : ! optimizations
2002 14 : WRITE (unit_nr, '(T2,A28,2A25)') "", "Tot. Ener.", "S Cond. Numb."
2003 14 : WRITE (unit_nr, '(T2,A28,2E25.17)') "BASIS_MOLOPT_QUANTITIES", energy%total, S_cond_number
2004 : END IF
2005 :
2006 : CALL cp_print_key_finished_output(unit_nr, logger, input, &
2007 84 : "DFT%PRINT%BASIS_MOLOPT_QUANTITIES")
2008 :
2009 : END IF
2010 :
2011 10525 : CALL timestop(handle)
2012 :
2013 21050 : END SUBROUTINE qs_scf_post_molopt
2014 :
2015 : ! **************************************************************************************************
2016 : !> \brief Dumps EPR
2017 : !> \param input ...
2018 : !> \param logger ...
2019 : !> \param qs_env the qs_env in which the qs_env lives
2020 : ! **************************************************************************************************
2021 10525 : SUBROUTINE qs_scf_post_epr(input, logger, qs_env)
2022 : TYPE(section_vals_type), POINTER :: input
2023 : TYPE(cp_logger_type), POINTER :: logger
2024 : TYPE(qs_environment_type), POINTER :: qs_env
2025 :
2026 : CHARACTER(len=*), PARAMETER :: routineN = 'qs_scf_post_epr'
2027 :
2028 : INTEGER :: handle
2029 : TYPE(section_vals_type), POINTER :: print_key
2030 :
2031 10525 : CALL timeset(routineN, handle)
2032 :
2033 : print_key => section_vals_get_subs_vals(section_vals=input, &
2034 10525 : subsection_name="DFT%PRINT%HYPERFINE_COUPLING_TENSOR")
2035 10525 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), &
2036 : cp_p_file)) THEN
2037 30 : CALL qs_epr_hyp_calc(qs_env=qs_env)
2038 : END IF
2039 :
2040 10525 : CALL timestop(handle)
2041 :
2042 10525 : END SUBROUTINE qs_scf_post_epr
2043 :
2044 : ! **************************************************************************************************
2045 : !> \brief Interface routine to trigger writing of results available from normal
2046 : !> SCF. Can write MO-dependent and MO free results (needed for call from
2047 : !> the linear scaling code)
2048 : !> \param qs_env the qs_env in which the qs_env lives
2049 : !> \param scf_env ...
2050 : ! **************************************************************************************************
2051 10525 : SUBROUTINE write_available_results(qs_env, scf_env)
2052 : TYPE(qs_environment_type), POINTER :: qs_env
2053 : TYPE(qs_scf_env_type), OPTIONAL, POINTER :: scf_env
2054 :
2055 : CHARACTER(len=*), PARAMETER :: routineN = 'write_available_results'
2056 :
2057 : INTEGER :: handle
2058 :
2059 10525 : CALL timeset(routineN, handle)
2060 :
2061 : ! those properties that require MOs (not suitable density matrix based methods)
2062 10525 : CALL write_mo_dependent_results(qs_env, scf_env)
2063 :
2064 : ! those that depend only on the density matrix, they should be linear scaling in their implementation
2065 10525 : CALL write_mo_free_results(qs_env)
2066 :
2067 10525 : CALL timestop(handle)
2068 :
2069 10525 : END SUBROUTINE write_available_results
2070 :
2071 : ! **************************************************************************************************
2072 : !> \brief Write QS results available if MO's are present (if switched on through the print_keys)
2073 : !> Writes only MO dependent results. Split is necessary as ls_scf does not
2074 : !> provide MO's
2075 : !> \param qs_env the qs_env in which the qs_env lives
2076 : !> \param scf_env ...
2077 : ! **************************************************************************************************
2078 10841 : SUBROUTINE write_mo_dependent_results(qs_env, scf_env)
2079 : TYPE(qs_environment_type), POINTER :: qs_env
2080 : TYPE(qs_scf_env_type), OPTIONAL, POINTER :: scf_env
2081 :
2082 : CHARACTER(len=*), PARAMETER :: routineN = 'write_mo_dependent_results'
2083 :
2084 : INTEGER :: handle, homo, ispin, nlumo_molden, nmo, &
2085 : output_unit
2086 : LOGICAL :: all_equal, defer_molden, do_kpoints, &
2087 : explicit
2088 : REAL(KIND=dp) :: maxocc, s_square, s_square_ideal, &
2089 : total_abs_spin_dens, total_spin_dens
2090 10841 : REAL(KIND=dp), DIMENSION(:), POINTER :: mo_eigenvalues, occupation_numbers
2091 : TYPE(admm_type), POINTER :: admm_env
2092 10841 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
2093 : TYPE(cell_type), POINTER :: cell
2094 : TYPE(cp_fm_type), POINTER :: mo_coeff
2095 : TYPE(cp_logger_type), POINTER :: logger
2096 10841 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_rmpv, matrix_s
2097 : TYPE(dbcsr_type), POINTER :: mo_coeff_deriv
2098 : TYPE(dft_control_type), POINTER :: dft_control
2099 10841 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
2100 10841 : TYPE(molecule_type), POINTER :: molecule_set(:)
2101 : TYPE(particle_list_type), POINTER :: particles
2102 10841 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
2103 : TYPE(pw_env_type), POINTER :: pw_env
2104 10841 : TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: pw_pools
2105 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
2106 : TYPE(pw_r3d_rs_type) :: wf_r
2107 10841 : TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r
2108 : TYPE(qs_energy_type), POINTER :: energy
2109 10841 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
2110 : TYPE(qs_rho_type), POINTER :: rho
2111 : TYPE(qs_subsys_type), POINTER :: subsys
2112 : TYPE(scf_control_type), POINTER :: scf_control
2113 : TYPE(section_vals_type), POINTER :: dft_section, input, sprint_section, &
2114 : trexio_section
2115 :
2116 : ! TYPE(kpoint_type), POINTER :: kpoints
2117 :
2118 10841 : CALL timeset(routineN, handle)
2119 :
2120 10841 : NULLIFY (cell, dft_control, pw_env, auxbas_pw_pool, pw_pools, mo_coeff, &
2121 10841 : mo_coeff_deriv, mo_eigenvalues, mos, atomic_kind_set, qs_kind_set, &
2122 10841 : particle_set, rho, ks_rmpv, matrix_s, scf_control, dft_section, &
2123 10841 : molecule_set, input, particles, subsys, rho_r)
2124 :
2125 10841 : logger => cp_get_default_logger()
2126 10841 : output_unit = cp_logger_get_default_io_unit(logger)
2127 :
2128 10841 : CPASSERT(ASSOCIATED(qs_env))
2129 : CALL get_qs_env(qs_env, &
2130 : dft_control=dft_control, &
2131 : molecule_set=molecule_set, &
2132 : atomic_kind_set=atomic_kind_set, &
2133 : particle_set=particle_set, &
2134 : qs_kind_set=qs_kind_set, &
2135 : admm_env=admm_env, &
2136 : scf_control=scf_control, &
2137 : input=input, &
2138 : cell=cell, &
2139 10841 : subsys=subsys)
2140 10841 : CALL qs_subsys_get(subsys, particles=particles)
2141 10841 : CALL get_qs_env(qs_env, rho=rho)
2142 10841 : CALL qs_rho_get(rho, rho_r=rho_r)
2143 :
2144 : ! k points
2145 10841 : CALL get_qs_env(qs_env, do_kpoints=do_kpoints)
2146 :
2147 : ! Write last MO information to output file if requested
2148 10841 : dft_section => section_vals_get_subs_vals(input, "DFT")
2149 10841 : IF (.NOT. qs_env%run_rtp) THEN
2150 10525 : CALL qs_scf_write_mos(qs_env, scf_env, final_mos=.TRUE.)
2151 10525 : trexio_section => section_vals_get_subs_vals(dft_section, "PRINT%TREXIO")
2152 10525 : CALL section_vals_get(trexio_section, explicit=explicit)
2153 10525 : IF (explicit) THEN
2154 8 : CALL write_trexio(qs_env, trexio_section)
2155 : END IF
2156 10525 : sprint_section => section_vals_get_subs_vals(dft_section, "PRINT%MO_MOLDEN")
2157 10525 : IF (.NOT. do_kpoints) THEN
2158 10257 : CALL get_qs_env(qs_env, mos=mos, matrix_ks=ks_rmpv)
2159 10257 : CALL write_dm_binary_restart(mos, dft_section, ks_rmpv)
2160 : ! Check if molden write should be deferred for OT unoccupied orbitals
2161 10257 : defer_molden = .FALSE.
2162 10257 : CALL section_vals_val_get(sprint_section, "OT_NLUMO", i_val=nlumo_molden)
2163 10257 : IF (nlumo_molden /= 0 .AND. PRESENT(scf_env)) THEN
2164 0 : IF (scf_env%method == ot_method_nr) defer_molden = .TRUE.
2165 : END IF
2166 : IF (.NOT. defer_molden) THEN
2167 10257 : CALL write_mos_molden(mos, qs_kind_set, particle_set, sprint_section, cell=cell)
2168 : END IF
2169 : ! Write Chargemol .wfx
2170 10257 : IF (BTEST(cp_print_key_should_output(logger%iter_info, dft_section, "PRINT%CHARGEMOL"), &
2171 : cp_p_file)) THEN
2172 2 : CALL write_wfx(qs_env, dft_section)
2173 : END IF
2174 : ELSE
2175 268 : IF (BTEST(cp_print_key_should_output(logger%iter_info, sprint_section, ""), cp_p_file)) THEN
2176 0 : CPWARN("Molden format output is not possible for k-point calculations.")
2177 : END IF
2178 268 : IF (BTEST(cp_print_key_should_output(logger%iter_info, dft_section, "PRINT%CHARGEMOL"), &
2179 : cp_p_file)) THEN
2180 0 : CPWARN("Chargemol .wfx format output is not possible for k-point calculations.")
2181 : END IF
2182 : END IF
2183 :
2184 : ! K-point MO wavefunction dump
2185 10525 : IF (BTEST(cp_print_key_should_output(logger%iter_info, dft_section, "PRINT%MO_KP"), &
2186 : cp_p_file)) THEN
2187 0 : IF (do_kpoints) THEN
2188 : CALL write_kpoint_mo_data(qs_env, &
2189 0 : section_vals_get_subs_vals(input, "DFT%PRINT%MO_KP"))
2190 : ELSE
2191 0 : CPWARN("MO_KP is only available for k-point calculations, ignored for Gamma-only")
2192 : END IF
2193 : END IF
2194 :
2195 : ! DOS printout after the SCF cycle is completed
2196 10525 : IF (BTEST(cp_print_key_should_output(logger%iter_info, dft_section, "PRINT%DOS") &
2197 : , cp_p_file)) THEN
2198 42 : IF (do_kpoints) THEN
2199 2 : CALL calculate_dos_kp(qs_env, dft_section)
2200 : ELSE
2201 40 : CALL get_qs_env(qs_env, mos=mos)
2202 40 : CALL calculate_dos(mos, dft_section)
2203 : END IF
2204 : END IF
2205 :
2206 : ! Print the projected density of states (pDOS) for each atomic kind
2207 10525 : IF (BTEST(cp_print_key_should_output(logger%iter_info, dft_section, "PRINT%PDOS"), &
2208 : cp_p_file)) THEN
2209 48 : IF (do_kpoints) THEN
2210 0 : CPWARN("Projected density of states (pDOS) is not implemented for k points")
2211 : ELSE
2212 : CALL get_qs_env(qs_env, &
2213 : mos=mos, &
2214 48 : matrix_ks=ks_rmpv)
2215 96 : DO ispin = 1, dft_control%nspins
2216 : ! With ADMM, we have to modify the Kohn-Sham matrix
2217 48 : IF (dft_control%do_admm) THEN
2218 0 : CALL admm_correct_for_eigenvalues(ispin, admm_env, ks_rmpv(ispin)%matrix)
2219 : END IF
2220 48 : IF (PRESENT(scf_env)) THEN
2221 48 : IF (scf_env%method == ot_method_nr) THEN
2222 : CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, &
2223 8 : eigenvalues=mo_eigenvalues)
2224 8 : IF (ASSOCIATED(qs_env%mo_derivs)) THEN
2225 8 : mo_coeff_deriv => qs_env%mo_derivs(ispin)%matrix
2226 : ELSE
2227 0 : mo_coeff_deriv => NULL()
2228 : END IF
2229 : CALL calculate_subspace_eigenvalues(mo_coeff, ks_rmpv(ispin)%matrix, mo_eigenvalues, &
2230 : do_rotation=.TRUE., &
2231 8 : co_rotate_dbcsr=mo_coeff_deriv)
2232 8 : CALL set_mo_occupation(mo_set=mos(ispin))
2233 : END IF
2234 : END IF
2235 48 : IF (dft_control%nspins == 2) THEN
2236 : CALL calculate_projected_dos(mos(ispin), atomic_kind_set, &
2237 0 : qs_kind_set, particle_set, qs_env, dft_section, ispin=ispin)
2238 : ELSE
2239 : CALL calculate_projected_dos(mos(ispin), atomic_kind_set, &
2240 48 : qs_kind_set, particle_set, qs_env, dft_section)
2241 : END IF
2242 : ! With ADMM, we have to undo the modification of the Kohn-Sham matrix
2243 96 : IF (dft_control%do_admm) THEN
2244 0 : CALL admm_uncorrect_for_eigenvalues(ispin, admm_env, ks_rmpv(ispin)%matrix)
2245 : END IF
2246 : END DO
2247 : END IF
2248 : END IF
2249 : END IF
2250 :
2251 : ! Integrated absolute spin density and spin contamination ***
2252 10841 : IF (dft_control%nspins == 2) THEN
2253 1998 : CALL get_qs_env(qs_env, mos=mos)
2254 1998 : CALL get_qs_env(qs_env=qs_env, pw_env=pw_env)
2255 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
2256 1998 : pw_pools=pw_pools)
2257 1998 : CALL auxbas_pw_pool%create_pw(wf_r)
2258 1998 : CALL pw_copy(rho_r(1), wf_r)
2259 1998 : CALL pw_axpy(rho_r(2), wf_r, alpha=-1._dp)
2260 1998 : total_spin_dens = pw_integrate_function(wf_r)
2261 1998 : IF (output_unit > 0) WRITE (UNIT=output_unit, FMT='(/,(T3,A,T61,F20.10))') &
2262 1025 : "Integrated spin density: ", total_spin_dens
2263 1998 : total_abs_spin_dens = pw_integrate_function(wf_r, oprt="ABS")
2264 1998 : IF (output_unit > 0) WRITE (UNIT=output_unit, FMT='((T3,A,T61,F20.10))') &
2265 1025 : "Integrated absolute spin density: ", total_abs_spin_dens
2266 1998 : CALL auxbas_pw_pool%give_back_pw(wf_r)
2267 : !
2268 : ! XXX Fix Me XXX
2269 : ! should be extended to the case where added MOs are present
2270 : ! should be extended to the k-point case
2271 : !
2272 1998 : IF (do_kpoints) THEN
2273 32 : CPWARN("Spin contamination estimate not implemented for k-points.")
2274 : ELSE
2275 1966 : all_equal = .TRUE.
2276 5898 : DO ispin = 1, dft_control%nspins
2277 : CALL get_mo_set(mo_set=mos(ispin), &
2278 : occupation_numbers=occupation_numbers, &
2279 : homo=homo, &
2280 : nmo=nmo, &
2281 3932 : maxocc=maxocc)
2282 5898 : IF (nmo > 0) THEN
2283 : all_equal = all_equal .AND. &
2284 : (ALL(occupation_numbers(1:homo) == maxocc) .AND. &
2285 22860 : ALL(occupation_numbers(homo + 1:nmo) == 0.0_dp))
2286 : END IF
2287 : END DO
2288 1966 : IF (.NOT. all_equal) THEN
2289 106 : IF (output_unit > 0) WRITE (UNIT=output_unit, FMT="(T3,A)") &
2290 53 : "WARNING: S**2 computation does not yet treat fractional occupied orbitals"
2291 : ELSE
2292 : CALL get_qs_env(qs_env=qs_env, &
2293 : matrix_s=matrix_s, &
2294 1860 : energy=energy)
2295 : CALL compute_s_square(mos=mos, matrix_s=matrix_s, s_square=s_square, &
2296 1860 : s_square_ideal=s_square_ideal)
2297 1860 : IF (output_unit > 0) WRITE (UNIT=output_unit, FMT='(T3,A,T51,2F15.6)') &
2298 956 : "Ideal and single determinant S**2 : ", s_square_ideal, s_square
2299 1860 : energy%s_square = s_square
2300 : END IF
2301 : END IF
2302 : END IF
2303 :
2304 10841 : CALL timestop(handle)
2305 :
2306 10841 : END SUBROUTINE write_mo_dependent_results
2307 :
2308 : ! **************************************************************************************************
2309 : !> \brief Write QS results always available (if switched on through the print_keys)
2310 : !> Can be called from ls_scf
2311 : !> \param qs_env the qs_env in which the qs_env lives
2312 : ! **************************************************************************************************
2313 11775 : SUBROUTINE write_mo_free_results(qs_env)
2314 : TYPE(qs_environment_type), POINTER :: qs_env
2315 :
2316 : CHARACTER(len=*), PARAMETER :: routineN = 'write_mo_free_results'
2317 : CHARACTER(len=1), DIMENSION(3), PARAMETER :: cdir = ["x", "y", "z"]
2318 :
2319 : CHARACTER(LEN=2) :: element_symbol
2320 : CHARACTER(LEN=default_path_length) :: filename, mpi_filename, my_pos_cube, &
2321 : my_pos_voro
2322 : CHARACTER(LEN=default_string_length) :: name, print_density
2323 : INTEGER :: after, handle, i, iat, iatom, id, ikind, img, iso, ispin, iw, l, n_rep_hf, nat, &
2324 : natom, nd(3), ngto, niso, nkind, np, nr, output_unit, print_level, should_print_bqb, &
2325 : should_print_voro, unit_nr, unit_nr_voro
2326 : LOGICAL :: append_cube, append_voro, do_hfx, do_kpoints, mpi_io, omit_headers, print_it, &
2327 : rho_r_valid, voro_print_txt, write_ks, write_xc, xrd_interface
2328 : REAL(KIND=dp) :: norm_factor, q_max, rho_hard, rho_soft, &
2329 : rho_total, rho_total_rspace, udvol, &
2330 : volume, zeff
2331 11775 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: zcharge
2332 11775 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: bfun
2333 11775 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: aedens, ccdens, ppdens
2334 : REAL(KIND=dp), DIMENSION(3) :: dr
2335 11775 : REAL(KIND=dp), DIMENSION(:), POINTER :: my_Q0
2336 11775 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
2337 : TYPE(atomic_kind_type), POINTER :: atomic_kind
2338 : TYPE(cell_type), POINTER :: cell
2339 : TYPE(cp_logger_type), POINTER :: logger
2340 : TYPE(cp_section_key) :: e_density_section
2341 11775 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_hr
2342 11775 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: ks_rmpv, matrix_vxc, rho_ao
2343 : TYPE(dft_control_type), POINTER :: dft_control
2344 : TYPE(grid_atom_type), POINTER :: grid_atom
2345 : TYPE(iao_env_type) :: iao_env
2346 : TYPE(mp_para_env_type), POINTER :: para_env
2347 : TYPE(particle_list_type), POINTER :: particles
2348 11775 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
2349 : TYPE(pw_c1d_gs_type) :: aux_g, rho_elec_gspace
2350 : TYPE(pw_c1d_gs_type), POINTER :: rho0_s_gs, rho_core, rhoz_cneo_s_gs
2351 : TYPE(pw_env_type), POINTER :: pw_env
2352 11775 : TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: pw_pools
2353 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
2354 : TYPE(pw_r3d_rs_type) :: aux_r, rho_elec_rspace, wf_r
2355 11775 : TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r
2356 : TYPE(pw_r3d_rs_type), POINTER :: mb_rho, v_hartree_rspace, vee
2357 11775 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
2358 : TYPE(qs_kind_type), POINTER :: qs_kind
2359 : TYPE(qs_rho_type), POINTER :: rho
2360 : TYPE(qs_subsys_type), POINTER :: subsys
2361 : TYPE(rho0_mpole_type), POINTER :: rho0_mpole
2362 11775 : TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho_atom_set
2363 : TYPE(rho_atom_type), POINTER :: rho_atom
2364 : TYPE(section_vals_type), POINTER :: dft_section, hfx_section, input, &
2365 : print_key, print_key_bqb, &
2366 : print_key_voro, xc_section
2367 :
2368 11775 : CALL timeset(routineN, handle)
2369 11775 : NULLIFY (cell, dft_control, pw_env, auxbas_pw_pool, pw_pools, hfx_section, &
2370 11775 : atomic_kind_set, qs_kind_set, particle_set, rho, ks_rmpv, rho_ao, rho_r, &
2371 11775 : dft_section, xc_section, input, particles, subsys, matrix_vxc, v_hartree_rspace, &
2372 11775 : vee)
2373 :
2374 11775 : logger => cp_get_default_logger()
2375 11775 : output_unit = cp_logger_get_default_io_unit(logger)
2376 :
2377 11775 : CPASSERT(ASSOCIATED(qs_env))
2378 : CALL get_qs_env(qs_env, &
2379 : atomic_kind_set=atomic_kind_set, &
2380 : qs_kind_set=qs_kind_set, &
2381 : particle_set=particle_set, &
2382 : cell=cell, &
2383 : para_env=para_env, &
2384 : dft_control=dft_control, &
2385 : input=input, &
2386 : do_kpoints=do_kpoints, &
2387 11775 : subsys=subsys)
2388 11775 : dft_section => section_vals_get_subs_vals(input, "DFT")
2389 11775 : CALL qs_subsys_get(subsys, particles=particles)
2390 :
2391 11775 : CALL get_qs_env(qs_env, rho=rho)
2392 11775 : CALL qs_rho_get(rho, rho_r=rho_r)
2393 :
2394 11775 : CALL get_qs_env(qs_env, nkind=nkind, natom=natom)
2395 35325 : ALLOCATE (zcharge(natom))
2396 33049 : DO ikind = 1, nkind
2397 21274 : CALL get_qs_kind(qs_kind_set(ikind), zeff=zeff)
2398 21274 : CALL get_atomic_kind(atomic_kind_set(ikind), natom=nat)
2399 77786 : DO iatom = 1, nat
2400 44737 : iat = atomic_kind_set(ikind)%atom_list(iatom)
2401 66011 : zcharge(iat) = zeff
2402 : END DO
2403 : END DO
2404 :
2405 : ! Print the total density (electronic + core charge)
2406 11775 : IF (BTEST(cp_print_key_should_output(logger%iter_info, input, &
2407 : "DFT%PRINT%TOT_DENSITY_CUBE"), cp_p_file)) THEN
2408 82 : NULLIFY (rho_core, rho0_s_gs, rhoz_cneo_s_gs)
2409 82 : append_cube = section_get_lval(input, "DFT%PRINT%TOT_DENSITY_CUBE%APPEND")
2410 82 : my_pos_cube = "REWIND"
2411 82 : IF (append_cube) THEN
2412 0 : my_pos_cube = "APPEND"
2413 : END IF
2414 :
2415 : CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, rho_core=rho_core, &
2416 82 : rho0_s_gs=rho0_s_gs, rhoz_cneo_s_gs=rhoz_cneo_s_gs)
2417 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
2418 82 : pw_pools=pw_pools)
2419 82 : CALL auxbas_pw_pool%create_pw(wf_r)
2420 82 : IF (dft_control%qs_control%gapw) THEN
2421 0 : IF (dft_control%qs_control%gapw_control%nopaw_as_gpw) THEN
2422 0 : CALL pw_axpy(rho_core, rho0_s_gs)
2423 0 : IF (ASSOCIATED(rhoz_cneo_s_gs)) THEN
2424 0 : CALL pw_axpy(rhoz_cneo_s_gs, rho0_s_gs)
2425 : END IF
2426 0 : CALL pw_transfer(rho0_s_gs, wf_r)
2427 0 : CALL pw_axpy(rho_core, rho0_s_gs, -1.0_dp)
2428 0 : IF (ASSOCIATED(rhoz_cneo_s_gs)) THEN
2429 0 : CALL pw_axpy(rhoz_cneo_s_gs, rho0_s_gs, -1.0_dp)
2430 : END IF
2431 : ELSE
2432 0 : IF (ASSOCIATED(rhoz_cneo_s_gs)) THEN
2433 0 : CALL pw_axpy(rhoz_cneo_s_gs, rho0_s_gs)
2434 : END IF
2435 0 : CALL pw_transfer(rho0_s_gs, wf_r)
2436 0 : IF (ASSOCIATED(rhoz_cneo_s_gs)) THEN
2437 0 : CALL pw_axpy(rhoz_cneo_s_gs, rho0_s_gs, -1.0_dp)
2438 : END IF
2439 : END IF
2440 : ELSE
2441 82 : CALL pw_transfer(rho_core, wf_r)
2442 : END IF
2443 164 : DO ispin = 1, dft_control%nspins
2444 164 : CALL pw_axpy(rho_r(ispin), wf_r)
2445 : END DO
2446 82 : filename = "TOTAL_DENSITY"
2447 82 : mpi_io = .TRUE.
2448 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%TOT_DENSITY_CUBE", &
2449 : extension=".cube", middle_name=TRIM(filename), file_position=my_pos_cube, &
2450 82 : log_filename=.FALSE., mpi_io=mpi_io)
2451 : CALL cp_pw_to_cube(wf_r, unit_nr, "TOTAL DENSITY", &
2452 : particles=particles, zeff=zcharge, &
2453 : stride=section_get_ivals(dft_section, "PRINT%TOT_DENSITY_CUBE%STRIDE"), &
2454 : max_file_size_mb=section_get_rval(dft_section, "PRINT%TOT_DENSITY_CUBE%MAX_FILE_SIZE_MB"), &
2455 82 : mpi_io=mpi_io)
2456 : CALL cp_print_key_finished_output(unit_nr, logger, input, &
2457 82 : "DFT%PRINT%TOT_DENSITY_CUBE", mpi_io=mpi_io)
2458 82 : CALL auxbas_pw_pool%give_back_pw(wf_r)
2459 : END IF
2460 :
2461 11775 : e_density_section = cube_or_openpmd(input, str_e_density_cubes, str_e_density_openpmd, logger)
2462 :
2463 : ! Write cube file with electron density
2464 11775 : IF (e_density_section%do_output) THEN
2465 : CALL section_vals_val_get(dft_section, &
2466 : keyword_name=e_density_section%concat_to_relative("%DENSITY_INCLUDE"), &
2467 150 : c_val=print_density)
2468 : print_density = TRIM(print_density)
2469 : ! For openPMD, refer to access modes instead of APPEND key
2470 150 : IF (e_density_section%grid_output == grid_output_cubes) THEN
2471 150 : append_cube = section_get_lval(input, e_density_section%concat_to_absolute("%APPEND"))
2472 : END IF
2473 150 : my_pos_cube = "REWIND"
2474 150 : IF (append_cube) THEN
2475 0 : my_pos_cube = "APPEND"
2476 : END IF
2477 : ! Write the info on core densities for the interface between cp2k and the XRD code
2478 : ! together with the valence density they are used to compute the form factor (Fourier transform)
2479 150 : IF (e_density_section%grid_output == grid_output_cubes) THEN
2480 150 : xrd_interface = section_get_lval(input, e_density_section%concat_to_absolute("%XRD_INTERFACE"))
2481 : ELSE
2482 : ! Unimplemented for openPMD, since this does not use the regular routines
2483 : xrd_interface = .FALSE.
2484 : END IF
2485 :
2486 150 : IF (xrd_interface) THEN
2487 : !cube file only contains soft density (GAPW)
2488 2 : IF (dft_control%qs_control%gapw) print_density = "SOFT_DENSITY"
2489 :
2490 2 : filename = "ELECTRON_DENSITY"
2491 : unit_nr = cp_print_key_unit_nr(logger, input, e_density_section%absolute_section_key, &
2492 : extension=".xrd", middle_name=TRIM(filename), &
2493 2 : file_position=my_pos_cube, log_filename=.FALSE.)
2494 2 : ngto = section_get_ival(input, e_density_section%concat_to_absolute("%NGAUSS"))
2495 2 : IF (output_unit > 0) THEN
2496 1 : INQUIRE (UNIT=unit_nr, NAME=filename)
2497 : WRITE (UNIT=output_unit, FMT="(/,T2,A,/,/,T2,A)") &
2498 1 : "The electron density (atomic part) is written to the file:", &
2499 2 : TRIM(filename)
2500 : END IF
2501 :
2502 2 : xc_section => section_vals_get_subs_vals(input, "DFT%XC")
2503 2 : nkind = SIZE(atomic_kind_set)
2504 2 : IF (unit_nr > 0) THEN
2505 1 : WRITE (unit_nr, *) "Atomic (core) densities"
2506 1 : WRITE (unit_nr, *) "Unit cell"
2507 1 : WRITE (unit_nr, FMT="(3F20.12)") cell%hmat(1, 1), cell%hmat(1, 2), cell%hmat(1, 3)
2508 1 : WRITE (unit_nr, FMT="(3F20.12)") cell%hmat(2, 1), cell%hmat(2, 2), cell%hmat(2, 3)
2509 1 : WRITE (unit_nr, FMT="(3F20.12)") cell%hmat(3, 1), cell%hmat(3, 2), cell%hmat(3, 3)
2510 1 : WRITE (unit_nr, *) "Atomic types"
2511 1 : WRITE (unit_nr, *) nkind
2512 : END IF
2513 : ! calculate atomic density and core density
2514 16 : ALLOCATE (ppdens(ngto, 2, nkind), aedens(ngto, 2, nkind), ccdens(ngto, 2, nkind))
2515 6 : DO ikind = 1, nkind
2516 4 : atomic_kind => atomic_kind_set(ikind)
2517 4 : qs_kind => qs_kind_set(ikind)
2518 4 : CALL get_atomic_kind(atomic_kind, name=name, element_symbol=element_symbol)
2519 : CALL calculate_atomic_density(ppdens(:, :, ikind), atomic_kind, qs_kind, ngto, &
2520 4 : iunit=output_unit, confine=.TRUE.)
2521 : CALL calculate_atomic_density(aedens(:, :, ikind), atomic_kind, qs_kind, ngto, &
2522 4 : iunit=output_unit, allelectron=.TRUE., confine=.TRUE.)
2523 52 : ccdens(:, 1, ikind) = aedens(:, 1, ikind)
2524 52 : ccdens(:, 2, ikind) = 0._dp
2525 : CALL project_function_a(ccdens(1:ngto, 2, ikind), ccdens(1:ngto, 1, ikind), &
2526 4 : ppdens(1:ngto, 2, ikind), ppdens(1:ngto, 1, ikind), 0)
2527 52 : ccdens(:, 2, ikind) = aedens(:, 2, ikind) - ccdens(:, 2, ikind)
2528 4 : IF (unit_nr > 0) THEN
2529 2 : WRITE (unit_nr, FMT="(I6,A10,A20)") ikind, TRIM(element_symbol), TRIM(name)
2530 2 : WRITE (unit_nr, FMT="(I6)") ngto
2531 2 : WRITE (unit_nr, *) " Total density"
2532 26 : WRITE (unit_nr, FMT="(2G24.12)") (aedens(i, 1, ikind), aedens(i, 2, ikind), i=1, ngto)
2533 2 : WRITE (unit_nr, *) " Core density"
2534 26 : WRITE (unit_nr, FMT="(2G24.12)") (ccdens(i, 1, ikind), ccdens(i, 2, ikind), i=1, ngto)
2535 : END IF
2536 6 : NULLIFY (atomic_kind)
2537 : END DO
2538 :
2539 2 : IF (dft_control%qs_control%gapw) THEN
2540 2 : CALL get_qs_env(qs_env=qs_env, rho_atom_set=rho_atom_set)
2541 :
2542 2 : IF (unit_nr > 0) THEN
2543 1 : WRITE (unit_nr, *) "Coordinates and GAPW density"
2544 : END IF
2545 2 : np = particles%n_els
2546 6 : DO iat = 1, np
2547 4 : CALL get_atomic_kind(particles%els(iat)%atomic_kind, kind_number=ikind)
2548 4 : CALL get_qs_kind(qs_kind_set(ikind), grid_atom=grid_atom)
2549 4 : rho_atom => rho_atom_set(iat)
2550 4 : IF (ASSOCIATED(rho_atom%rho_rad_h(1)%r_coef)) THEN
2551 2 : nr = SIZE(rho_atom%rho_rad_h(1)%r_coef, 1)
2552 2 : niso = SIZE(rho_atom%rho_rad_h(1)%r_coef, 2)
2553 : ELSE
2554 2 : nr = 0
2555 2 : niso = 0
2556 : END IF
2557 4 : CALL para_env%sum(nr)
2558 4 : CALL para_env%sum(niso)
2559 :
2560 16 : ALLOCATE (bfun(nr, niso))
2561 1840 : bfun = 0._dp
2562 8 : DO ispin = 1, dft_control%nspins
2563 8 : IF (ASSOCIATED(rho_atom%rho_rad_h(1)%r_coef)) THEN
2564 920 : bfun(:, :) = bfun + rho_atom%rho_rad_h(ispin)%r_coef - rho_atom%rho_rad_s(ispin)%r_coef
2565 : END IF
2566 : END DO
2567 4 : CALL para_env%sum(bfun)
2568 52 : ccdens(:, 1, ikind) = ppdens(:, 1, ikind)
2569 52 : ccdens(:, 2, ikind) = 0._dp
2570 4 : IF (unit_nr > 0) THEN
2571 8 : WRITE (unit_nr, '(I10,I5,3f12.6)') iat, ikind, particles%els(iat)%r
2572 : END IF
2573 40 : DO iso = 1, niso
2574 36 : l = indso(1, iso)
2575 36 : CALL project_function_b(ccdens(:, 2, ikind), ccdens(:, 1, ikind), bfun(:, iso), grid_atom, l)
2576 40 : IF (unit_nr > 0) THEN
2577 18 : WRITE (unit_nr, FMT="(3I6)") iso, l, ngto
2578 234 : WRITE (unit_nr, FMT="(2G24.12)") (ccdens(i, 1, ikind), ccdens(i, 2, ikind), i=1, ngto)
2579 : END IF
2580 : END DO
2581 10 : DEALLOCATE (bfun)
2582 : END DO
2583 : ELSE
2584 0 : IF (unit_nr > 0) THEN
2585 0 : WRITE (unit_nr, *) "Coordinates"
2586 0 : np = particles%n_els
2587 0 : DO iat = 1, np
2588 0 : CALL get_atomic_kind(particles%els(iat)%atomic_kind, kind_number=ikind)
2589 0 : WRITE (unit_nr, '(I10,I5,3f12.6)') iat, ikind, particles%els(iat)%r
2590 : END DO
2591 : END IF
2592 : END IF
2593 :
2594 2 : DEALLOCATE (ppdens, aedens, ccdens)
2595 :
2596 : CALL cp_print_key_finished_output(unit_nr, logger, input, &
2597 2 : e_density_section%absolute_section_key)
2598 :
2599 : END IF
2600 150 : IF (dft_control%qs_control%gapw .AND. print_density == "TOTAL_DENSITY") THEN
2601 : ! total density in g-space not implemented for k-points
2602 4 : CPASSERT(.NOT. do_kpoints)
2603 : ! Print total electronic density
2604 : CALL get_qs_env(qs_env=qs_env, &
2605 4 : pw_env=pw_env)
2606 : CALL pw_env_get(pw_env=pw_env, &
2607 : auxbas_pw_pool=auxbas_pw_pool, &
2608 4 : pw_pools=pw_pools)
2609 4 : CALL auxbas_pw_pool%create_pw(pw=rho_elec_rspace)
2610 4 : CALL pw_zero(rho_elec_rspace)
2611 4 : CALL auxbas_pw_pool%create_pw(pw=rho_elec_gspace)
2612 4 : CALL pw_zero(rho_elec_gspace)
2613 : CALL get_pw_grid_info(pw_grid=rho_elec_gspace%pw_grid, &
2614 : dr=dr, &
2615 4 : vol=volume)
2616 16 : q_max = SQRT(SUM((pi/dr(:))**2))
2617 : CALL calculate_rhotot_elec_gspace(qs_env=qs_env, &
2618 : auxbas_pw_pool=auxbas_pw_pool, &
2619 : rhotot_elec_gspace=rho_elec_gspace, &
2620 : q_max=q_max, &
2621 : rho_hard=rho_hard, &
2622 4 : rho_soft=rho_soft)
2623 4 : rho_total = rho_hard + rho_soft
2624 : CALL get_pw_grid_info(pw_grid=rho_elec_gspace%pw_grid, &
2625 4 : vol=volume)
2626 : ! rhotot pw coefficients are by default scaled by grid volume
2627 : ! need to undo this to get proper charge from printed cube
2628 4 : CALL pw_scale(rho_elec_gspace, 1.0_dp/volume)
2629 :
2630 4 : CALL pw_transfer(rho_elec_gspace, rho_elec_rspace)
2631 4 : rho_total_rspace = pw_integrate_function(rho_elec_rspace, isign=-1)
2632 4 : filename = "TOTAL_ELECTRON_DENSITY"
2633 4 : mpi_io = .TRUE.
2634 : unit_nr = e_density_section%print_key_unit_nr(logger, input, e_density_section%absolute_section_key, &
2635 : extension=".cube", middle_name=TRIM(filename), &
2636 : file_position=my_pos_cube, log_filename=.FALSE., mpi_io=mpi_io, &
2637 4 : fout=mpi_filename, openpmd_basename="dft-total-electron-density")
2638 4 : IF (output_unit > 0) THEN
2639 2 : IF (.NOT. mpi_io) THEN
2640 0 : INQUIRE (UNIT=unit_nr, NAME=filename)
2641 : ELSE
2642 2 : filename = mpi_filename
2643 : END IF
2644 : CALL print_density_output_message(output_unit, "The total electron density", &
2645 2 : e_density_section, filename)
2646 : WRITE (UNIT=output_unit, FMT="(/,(T2,A,F20.10))") &
2647 2 : "q(max) [1/Angstrom] :", q_max/angstrom, &
2648 2 : "Soft electronic charge (G-space) :", rho_soft, &
2649 2 : "Hard electronic charge (G-space) :", rho_hard, &
2650 2 : "Total electronic charge (G-space):", rho_total, &
2651 4 : "Total electronic charge (R-space):", rho_total_rspace
2652 : END IF
2653 : CALL e_density_section%write_pw(rho_elec_rspace, unit_nr, "TOTAL ELECTRON DENSITY", &
2654 : particles=particles, zeff=zcharge, &
2655 4 : stride=section_get_ivals(dft_section, e_density_section%concat_to_relative("%STRIDE")), mpi_io=mpi_io)
2656 : CALL e_density_section%print_key_finished_output(unit_nr, logger, input, &
2657 4 : e_density_section%absolute_section_key, mpi_io=mpi_io)
2658 : ! Print total spin density for spin-polarized systems
2659 4 : IF (dft_control%nspins > 1) THEN
2660 2 : CALL pw_zero(rho_elec_gspace)
2661 2 : CALL pw_zero(rho_elec_rspace)
2662 : CALL calculate_rhotot_elec_gspace(qs_env=qs_env, &
2663 : auxbas_pw_pool=auxbas_pw_pool, &
2664 : rhotot_elec_gspace=rho_elec_gspace, &
2665 : q_max=q_max, &
2666 : rho_hard=rho_hard, &
2667 : rho_soft=rho_soft, &
2668 2 : fsign=-1.0_dp)
2669 2 : rho_total = rho_hard + rho_soft
2670 :
2671 : ! rhotot pw coefficients are by default scaled by grid volume
2672 : ! need to undo this to get proper charge from printed cube
2673 2 : CALL pw_scale(rho_elec_gspace, 1.0_dp/volume)
2674 :
2675 2 : CALL pw_transfer(rho_elec_gspace, rho_elec_rspace)
2676 2 : rho_total_rspace = pw_integrate_function(rho_elec_rspace, isign=-1)
2677 2 : filename = "TOTAL_SPIN_DENSITY"
2678 2 : mpi_io = .TRUE.
2679 : unit_nr = e_density_section%print_key_unit_nr(logger, input, e_density_section%absolute_section_key, &
2680 : extension=".cube", middle_name=TRIM(filename), &
2681 : file_position=my_pos_cube, log_filename=.FALSE., mpi_io=mpi_io, &
2682 2 : fout=mpi_filename, openpmd_basename="dft-total-spin-density")
2683 2 : IF (output_unit > 0) THEN
2684 1 : IF (.NOT. mpi_io .AND. e_density_section%grid_output == grid_output_cubes) THEN
2685 0 : INQUIRE (UNIT=unit_nr, NAME=filename)
2686 : ELSE
2687 1 : filename = mpi_filename
2688 : END IF
2689 : CALL print_density_output_message(output_unit, "The total spin density", &
2690 1 : e_density_section, filename)
2691 : WRITE (UNIT=output_unit, FMT="(/,(T2,A,F20.10))") &
2692 1 : "q(max) [1/Angstrom] :", q_max/angstrom, &
2693 1 : "Soft part of the spin density (G-space):", rho_soft, &
2694 1 : "Hard part of the spin density (G-space):", rho_hard, &
2695 1 : "Total spin density (G-space) :", rho_total, &
2696 2 : "Total spin density (R-space) :", rho_total_rspace
2697 : END IF
2698 : CALL e_density_section%write_pw(rho_elec_rspace, unit_nr, "TOTAL SPIN DENSITY", &
2699 : particles=particles, zeff=zcharge, &
2700 2 : stride=section_get_ivals(dft_section, e_density_section%concat_to_relative("%STRIDE")), mpi_io=mpi_io)
2701 : CALL e_density_section%print_key_finished_output(unit_nr, logger, input, &
2702 2 : e_density_section%absolute_section_key, mpi_io=mpi_io)
2703 : END IF
2704 4 : CALL auxbas_pw_pool%give_back_pw(rho_elec_gspace)
2705 4 : CALL auxbas_pw_pool%give_back_pw(rho_elec_rspace)
2706 :
2707 146 : ELSE IF (print_density == "SOFT_DENSITY" .OR. .NOT. dft_control%qs_control%gapw) THEN
2708 142 : IF (dft_control%nspins > 1) THEN
2709 : CALL get_qs_env(qs_env=qs_env, &
2710 48 : pw_env=pw_env)
2711 : CALL pw_env_get(pw_env=pw_env, &
2712 : auxbas_pw_pool=auxbas_pw_pool, &
2713 48 : pw_pools=pw_pools)
2714 48 : CALL auxbas_pw_pool%create_pw(pw=rho_elec_rspace)
2715 48 : CALL pw_copy(rho_r(1), rho_elec_rspace)
2716 48 : CALL pw_axpy(rho_r(2), rho_elec_rspace)
2717 48 : filename = "ELECTRON_DENSITY"
2718 48 : mpi_io = .TRUE.
2719 : unit_nr = e_density_section%print_key_unit_nr(logger, input, e_density_section%absolute_section_key, &
2720 : extension=".cube", middle_name=TRIM(filename), &
2721 : file_position=my_pos_cube, log_filename=.FALSE., mpi_io=mpi_io, &
2722 48 : fout=mpi_filename, openpmd_basename="dft-electron-density")
2723 48 : IF (output_unit > 0) THEN
2724 24 : IF (.NOT. mpi_io .AND. e_density_section%grid_output == grid_output_cubes) THEN
2725 0 : INQUIRE (UNIT=unit_nr, NAME=filename)
2726 : ELSE
2727 24 : filename = mpi_filename
2728 : END IF
2729 : CALL print_density_output_message(output_unit, "The sum of alpha and beta density", &
2730 24 : e_density_section, filename)
2731 : END IF
2732 : CALL e_density_section%write_pw(rho_elec_rspace, unit_nr, "SUM OF ALPHA AND BETA DENSITY", &
2733 : particles=particles, zeff=zcharge, stride=section_get_ivals(dft_section, e_density_section%concat_to_relative("%STRIDE")), &
2734 48 : mpi_io=mpi_io)
2735 : CALL e_density_section%print_key_finished_output(unit_nr, logger, input, &
2736 48 : e_density_section%absolute_section_key, mpi_io=mpi_io)
2737 48 : CALL pw_copy(rho_r(1), rho_elec_rspace)
2738 48 : CALL pw_axpy(rho_r(2), rho_elec_rspace, alpha=-1.0_dp)
2739 48 : filename = "SPIN_DENSITY"
2740 48 : mpi_io = .TRUE.
2741 : unit_nr = e_density_section%print_key_unit_nr(logger, input, e_density_section%absolute_section_key, &
2742 : extension=".cube", middle_name=TRIM(filename), &
2743 : file_position=my_pos_cube, log_filename=.FALSE., mpi_io=mpi_io, &
2744 48 : fout=mpi_filename, openpmd_basename="dft-spin-density")
2745 48 : IF (output_unit > 0) THEN
2746 24 : IF (.NOT. mpi_io .AND. e_density_section%grid_output == grid_output_cubes) THEN
2747 0 : INQUIRE (UNIT=unit_nr, NAME=filename)
2748 : ELSE
2749 24 : filename = mpi_filename
2750 : END IF
2751 : CALL print_density_output_message(output_unit, "The spin density", &
2752 24 : e_density_section, filename)
2753 : END IF
2754 : CALL e_density_section%write_pw(rho_elec_rspace, unit_nr, "SPIN DENSITY", &
2755 : particles=particles, zeff=zcharge, &
2756 48 : stride=section_get_ivals(dft_section, e_density_section%concat_to_relative("%STRIDE")), mpi_io=mpi_io)
2757 : CALL e_density_section%print_key_finished_output(unit_nr, logger, input, &
2758 48 : e_density_section%absolute_section_key, mpi_io=mpi_io)
2759 48 : CALL auxbas_pw_pool%give_back_pw(rho_elec_rspace)
2760 : ELSE
2761 94 : filename = "ELECTRON_DENSITY"
2762 94 : mpi_io = .TRUE.
2763 : unit_nr = e_density_section%print_key_unit_nr(logger, input, e_density_section%absolute_section_key, &
2764 : extension=".cube", middle_name=TRIM(filename), &
2765 : file_position=my_pos_cube, log_filename=.FALSE., mpi_io=mpi_io, &
2766 94 : fout=mpi_filename, openpmd_basename="dft-electron-density")
2767 94 : IF (output_unit > 0) THEN
2768 47 : IF (.NOT. mpi_io .AND. e_density_section%grid_output == grid_output_cubes) THEN
2769 0 : INQUIRE (UNIT=unit_nr, NAME=filename)
2770 : ELSE
2771 47 : filename = mpi_filename
2772 : END IF
2773 : CALL print_density_output_message(output_unit, "The electron density", &
2774 47 : e_density_section, filename)
2775 : END IF
2776 : CALL e_density_section%write_pw(rho_r(1), unit_nr, "ELECTRON DENSITY", &
2777 : particles=particles, zeff=zcharge, &
2778 94 : stride=section_get_ivals(dft_section, e_density_section%concat_to_relative("%STRIDE")), mpi_io=mpi_io)
2779 : CALL e_density_section%print_key_finished_output(unit_nr, logger, input, &
2780 94 : e_density_section%absolute_section_key, mpi_io=mpi_io)
2781 : END IF ! nspins
2782 :
2783 4 : ELSE IF (dft_control%qs_control%gapw .AND. print_density == "TOTAL_HARD_APPROX") THEN
2784 4 : CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, rho0_mpole=rho0_mpole, natom=natom)
2785 4 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, pw_pools=pw_pools)
2786 4 : CALL auxbas_pw_pool%create_pw(rho_elec_rspace)
2787 :
2788 4 : NULLIFY (my_Q0)
2789 12 : ALLOCATE (my_Q0(natom))
2790 16 : my_Q0 = 0.0_dp
2791 :
2792 : ! (eta/pi)**3: normalization for 3d gaussian of form exp(-eta*r**2)
2793 4 : norm_factor = SQRT((rho0_mpole%zet0_h/pi)**3)
2794 :
2795 : ! store hard part of electronic density in array
2796 16 : DO iat = 1, natom
2797 34 : my_Q0(iat) = SUM(rho0_mpole%mp_rho(iat)%Q0(1:dft_control%nspins))*norm_factor
2798 : END DO
2799 : ! multiply coeff with gaussian and put on realspace grid
2800 : ! coeff is the gaussian prefactor, eta the gaussian exponent
2801 4 : CALL calculate_rho_resp_all(rho_elec_rspace, coeff=my_Q0, natom=natom, eta=rho0_mpole%zet0_h, qs_env=qs_env)
2802 4 : rho_hard = pw_integrate_function(rho_elec_rspace, isign=-1)
2803 :
2804 4 : rho_soft = 0.0_dp
2805 10 : DO ispin = 1, dft_control%nspins
2806 6 : CALL pw_axpy(rho_r(ispin), rho_elec_rspace)
2807 10 : rho_soft = rho_soft + pw_integrate_function(rho_r(ispin), isign=-1)
2808 : END DO
2809 :
2810 4 : rho_total_rspace = rho_soft + rho_hard
2811 :
2812 4 : filename = "ELECTRON_DENSITY"
2813 4 : mpi_io = .TRUE.
2814 : unit_nr = e_density_section%print_key_unit_nr(logger, input, e_density_section%absolute_section_key, &
2815 : extension=".cube", middle_name=TRIM(filename), &
2816 : file_position=my_pos_cube, log_filename=.FALSE., mpi_io=mpi_io, &
2817 4 : fout=mpi_filename, openpmd_basename="dft-electron-density")
2818 4 : IF (output_unit > 0) THEN
2819 2 : IF (.NOT. mpi_io .AND. e_density_section%grid_output == grid_output_cubes) THEN
2820 0 : INQUIRE (UNIT=unit_nr, NAME=filename)
2821 : ELSE
2822 2 : filename = mpi_filename
2823 : END IF
2824 : CALL print_density_output_message(output_unit, "The electron density", &
2825 2 : e_density_section, filename)
2826 : WRITE (UNIT=output_unit, FMT="(/,(T2,A,F20.10))") &
2827 2 : "Soft electronic charge (R-space) :", rho_soft, &
2828 2 : "Hard electronic charge (R-space) :", rho_hard, &
2829 4 : "Total electronic charge (R-space):", rho_total_rspace
2830 : END IF
2831 : CALL e_density_section%write_pw(rho_elec_rspace, unit_nr, "ELECTRON DENSITY", &
2832 : particles=particles, zeff=zcharge, stride=section_get_ivals(dft_section, e_density_section%concat_to_relative("%STRIDE")), &
2833 4 : mpi_io=mpi_io)
2834 : CALL e_density_section%print_key_finished_output(unit_nr, logger, input, &
2835 4 : e_density_section%absolute_section_key, mpi_io=mpi_io)
2836 :
2837 : !------------
2838 4 : IF (dft_control%nspins > 1) THEN
2839 8 : DO iat = 1, natom
2840 8 : my_Q0(iat) = (rho0_mpole%mp_rho(iat)%Q0(1) - rho0_mpole%mp_rho(iat)%Q0(2))*norm_factor
2841 : END DO
2842 2 : CALL pw_zero(rho_elec_rspace)
2843 2 : CALL calculate_rho_resp_all(rho_elec_rspace, coeff=my_Q0, natom=natom, eta=rho0_mpole%zet0_h, qs_env=qs_env)
2844 2 : rho_hard = pw_integrate_function(rho_elec_rspace, isign=-1)
2845 :
2846 2 : CALL pw_axpy(rho_r(1), rho_elec_rspace)
2847 2 : CALL pw_axpy(rho_r(2), rho_elec_rspace, alpha=-1.0_dp)
2848 : rho_soft = pw_integrate_function(rho_r(1), isign=-1) &
2849 2 : - pw_integrate_function(rho_r(2), isign=-1)
2850 :
2851 2 : rho_total_rspace = rho_soft + rho_hard
2852 :
2853 2 : filename = "SPIN_DENSITY"
2854 2 : mpi_io = .TRUE.
2855 : unit_nr = e_density_section%print_key_unit_nr(logger, input, e_density_section%absolute_section_key, &
2856 : extension=".cube", middle_name=TRIM(filename), &
2857 : file_position=my_pos_cube, log_filename=.FALSE., mpi_io=mpi_io, &
2858 2 : fout=mpi_filename, openpmd_basename="dft-spin-density")
2859 2 : IF (output_unit > 0) THEN
2860 1 : IF (.NOT. mpi_io .AND. e_density_section%grid_output == grid_output_cubes) THEN
2861 0 : INQUIRE (UNIT=unit_nr, NAME=filename)
2862 : ELSE
2863 1 : filename = mpi_filename
2864 : END IF
2865 : CALL print_density_output_message(output_unit, "The spin density", &
2866 1 : e_density_section, filename)
2867 : WRITE (UNIT=output_unit, FMT="(/,(T2,A,F20.10))") &
2868 1 : "Soft part of the spin density :", rho_soft, &
2869 1 : "Hard part of the spin density :", rho_hard, &
2870 2 : "Total spin density (R-space) :", rho_total_rspace
2871 : END IF
2872 : CALL e_density_section%write_pw(rho_elec_rspace, unit_nr, "SPIN DENSITY", &
2873 : particles=particles, zeff=zcharge, &
2874 2 : stride=section_get_ivals(dft_section, e_density_section%concat_to_relative("%STRIDE")), mpi_io=mpi_io)
2875 : CALL e_density_section%print_key_finished_output(unit_nr, logger, input, &
2876 2 : e_density_section%absolute_section_key, mpi_io=mpi_io)
2877 : END IF ! nspins
2878 4 : CALL auxbas_pw_pool%give_back_pw(rho_elec_rspace)
2879 4 : DEALLOCATE (my_Q0)
2880 : END IF ! print_density
2881 : END IF ! print key
2882 :
2883 : IF (BTEST(cp_print_key_should_output(logger%iter_info, &
2884 11775 : dft_section, "PRINT%ENERGY_WINDOWS"), cp_p_file) .AND. .NOT. do_kpoints) THEN
2885 90 : CALL energy_windows(qs_env)
2886 : END IF
2887 :
2888 : ! Print the hartree potential
2889 11775 : IF (BTEST(cp_print_key_should_output(logger%iter_info, input, &
2890 : "DFT%PRINT%V_HARTREE_CUBE"), cp_p_file)) THEN
2891 :
2892 : CALL get_qs_env(qs_env=qs_env, &
2893 : pw_env=pw_env, &
2894 114 : v_hartree_rspace=v_hartree_rspace)
2895 114 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
2896 114 : CALL auxbas_pw_pool%create_pw(aux_r)
2897 :
2898 114 : append_cube = section_get_lval(input, "DFT%PRINT%V_HARTREE_CUBE%APPEND")
2899 114 : my_pos_cube = "REWIND"
2900 114 : IF (append_cube) THEN
2901 0 : my_pos_cube = "APPEND"
2902 : END IF
2903 114 : mpi_io = .TRUE.
2904 114 : CALL get_qs_env(qs_env=qs_env, pw_env=pw_env)
2905 114 : CALL pw_env_get(pw_env)
2906 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%V_HARTREE_CUBE", &
2907 114 : extension=".cube", middle_name="v_hartree", file_position=my_pos_cube, mpi_io=mpi_io)
2908 114 : udvol = 1.0_dp/v_hartree_rspace%pw_grid%dvol
2909 :
2910 114 : CALL pw_copy(v_hartree_rspace, aux_r)
2911 114 : CALL pw_scale(aux_r, udvol)
2912 :
2913 : CALL cp_pw_to_cube(aux_r, unit_nr, "HARTREE POTENTIAL", particles=particles, zeff=zcharge, &
2914 : stride=section_get_ivals(dft_section, "PRINT%V_HARTREE_CUBE%STRIDE"), &
2915 : max_file_size_mb=section_get_rval(dft_section, "PRINT%V_HARTREE_CUBE%MAX_FILE_SIZE_MB"), &
2916 114 : mpi_io=mpi_io)
2917 : CALL cp_print_key_finished_output(unit_nr, logger, input, &
2918 114 : "DFT%PRINT%V_HARTREE_CUBE", mpi_io=mpi_io)
2919 :
2920 114 : CALL auxbas_pw_pool%give_back_pw(aux_r)
2921 : END IF
2922 :
2923 : ! Print the external potential
2924 11775 : IF (BTEST(cp_print_key_should_output(logger%iter_info, input, &
2925 : "DFT%PRINT%EXTERNAL_POTENTIAL_CUBE"), cp_p_file)) THEN
2926 86 : IF (dft_control%apply_external_potential) THEN
2927 4 : CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, vee=vee)
2928 4 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
2929 4 : CALL auxbas_pw_pool%create_pw(aux_r)
2930 :
2931 4 : append_cube = section_get_lval(input, "DFT%PRINT%EXTERNAL_POTENTIAL_CUBE%APPEND")
2932 4 : my_pos_cube = "REWIND"
2933 4 : IF (append_cube) THEN
2934 0 : my_pos_cube = "APPEND"
2935 : END IF
2936 4 : mpi_io = .TRUE.
2937 4 : CALL pw_env_get(pw_env)
2938 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%EXTERNAL_POTENTIAL_CUBE", &
2939 4 : extension=".cube", middle_name="ext_pot", file_position=my_pos_cube, mpi_io=mpi_io)
2940 :
2941 4 : CALL pw_copy(vee, aux_r)
2942 :
2943 : CALL cp_pw_to_cube(aux_r, unit_nr, "EXTERNAL POTENTIAL", particles=particles, zeff=zcharge, &
2944 : stride=section_get_ivals(dft_section, "PRINT%EXTERNAL_POTENTIAL_CUBE%STRIDE"), &
2945 : max_file_size_mb=section_get_rval(dft_section, "PRINT%EXTERNAL_POTENTIAL_CUBE%MAX_FILE_SIZE_MB"), &
2946 4 : mpi_io=mpi_io)
2947 : CALL cp_print_key_finished_output(unit_nr, logger, input, &
2948 4 : "DFT%PRINT%EXTERNAL_POTENTIAL_CUBE", mpi_io=mpi_io)
2949 :
2950 4 : CALL auxbas_pw_pool%give_back_pw(aux_r)
2951 : END IF
2952 : END IF
2953 :
2954 : ! Print the Electrical Field Components
2955 11775 : IF (BTEST(cp_print_key_should_output(logger%iter_info, input, &
2956 : "DFT%PRINT%EFIELD_CUBE"), cp_p_file)) THEN
2957 :
2958 82 : CALL get_qs_env(qs_env=qs_env, pw_env=pw_env)
2959 82 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
2960 82 : CALL auxbas_pw_pool%create_pw(aux_r)
2961 82 : CALL auxbas_pw_pool%create_pw(aux_g)
2962 :
2963 82 : append_cube = section_get_lval(input, "DFT%PRINT%EFIELD_CUBE%APPEND")
2964 82 : my_pos_cube = "REWIND"
2965 82 : IF (append_cube) THEN
2966 0 : my_pos_cube = "APPEND"
2967 : END IF
2968 : CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, &
2969 82 : v_hartree_rspace=v_hartree_rspace)
2970 82 : CALL pw_env_get(pw_env)
2971 82 : udvol = 1.0_dp/v_hartree_rspace%pw_grid%dvol
2972 328 : DO id = 1, 3
2973 246 : mpi_io = .TRUE.
2974 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%EFIELD_CUBE", &
2975 : extension=".cube", middle_name="efield_"//cdir(id), file_position=my_pos_cube, &
2976 246 : mpi_io=mpi_io)
2977 :
2978 246 : CALL pw_transfer(v_hartree_rspace, aux_g)
2979 246 : nd = 0
2980 246 : nd(id) = 1
2981 246 : CALL pw_derive(aux_g, nd)
2982 246 : CALL pw_transfer(aux_g, aux_r)
2983 246 : CALL pw_scale(aux_r, udvol)
2984 :
2985 : CALL cp_pw_to_cube(aux_r, unit_nr, "ELECTRIC FIELD", particles=particles, zeff=zcharge, &
2986 : stride=section_get_ivals(dft_section, "PRINT%EFIELD_CUBE%STRIDE"), &
2987 : max_file_size_mb=section_get_rval(dft_section, "PRINT%EFIELD_CUBE%MAX_FILE_SIZE_MB"), &
2988 246 : mpi_io=mpi_io)
2989 : CALL cp_print_key_finished_output(unit_nr, logger, input, &
2990 328 : "DFT%PRINT%EFIELD_CUBE", mpi_io=mpi_io)
2991 : END DO
2992 :
2993 82 : CALL auxbas_pw_pool%give_back_pw(aux_r)
2994 82 : CALL auxbas_pw_pool%give_back_pw(aux_g)
2995 : END IF
2996 :
2997 : ! Write cube files from the local energy
2998 11775 : CALL qs_scf_post_local_energy(input, logger, qs_env)
2999 :
3000 : ! Write cube files from the local stress tensor
3001 11775 : CALL qs_scf_post_local_stress(input, logger, qs_env)
3002 :
3003 : ! Write cube files from the implicit Poisson solver
3004 11775 : CALL qs_scf_post_ps_implicit(input, logger, qs_env)
3005 :
3006 : ! post SCF Transport
3007 11775 : CALL qs_scf_post_transport(qs_env)
3008 :
3009 11775 : CALL section_vals_val_get(input, "DFT%PRINT%AO_MATRICES%OMIT_HEADERS", l_val=omit_headers)
3010 : ! Write the density matrices
3011 11775 : IF (BTEST(cp_print_key_should_output(logger%iter_info, input, &
3012 : "DFT%PRINT%AO_MATRICES/DENSITY"), cp_p_file)) THEN
3013 : iw = cp_print_key_unit_nr(logger, input, "DFT%PRINT%AO_MATRICES/DENSITY", &
3014 4 : extension=".Log")
3015 4 : CALL section_vals_val_get(input, "DFT%PRINT%AO_MATRICES%NDIGITS", i_val=after)
3016 4 : CALL qs_rho_get(rho, rho_ao_kp=rho_ao)
3017 4 : after = MIN(MAX(after, 1), 16)
3018 8 : DO ispin = 1, dft_control%nspins
3019 12 : DO img = 1, dft_control%nimages
3020 : CALL cp_dbcsr_write_sparse_matrix(rho_ao(ispin, img)%matrix, 4, after, qs_env, &
3021 8 : para_env, output_unit=iw, omit_headers=omit_headers)
3022 : END DO
3023 : END DO
3024 : CALL cp_print_key_finished_output(iw, logger, input, &
3025 4 : "DFT%PRINT%AO_MATRICES/DENSITY")
3026 : END IF
3027 :
3028 : ! Write the Kohn-Sham matrices
3029 : write_ks = BTEST(cp_print_key_should_output(logger%iter_info, input, &
3030 11775 : "DFT%PRINT%AO_MATRICES/KOHN_SHAM_MATRIX"), cp_p_file)
3031 : write_xc = BTEST(cp_print_key_should_output(logger%iter_info, input, &
3032 11775 : "DFT%PRINT%AO_MATRICES/MATRIX_VXC"), cp_p_file)
3033 : ! we need to update stuff before writing, potentially computing the matrix_vxc
3034 11775 : IF (write_ks .OR. write_xc) THEN
3035 4 : IF (write_xc) qs_env%requires_matrix_vxc = .TRUE.
3036 4 : CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.)
3037 : CALL qs_ks_update_qs_env(qs_env, calculate_forces=.FALSE., &
3038 4 : just_energy=.FALSE.)
3039 4 : IF (write_xc) qs_env%requires_matrix_vxc = .FALSE.
3040 : END IF
3041 :
3042 : ! Write the Kohn-Sham matrices
3043 11775 : IF (write_ks) THEN
3044 : iw = cp_print_key_unit_nr(logger, input, "DFT%PRINT%AO_MATRICES/KOHN_SHAM_MATRIX", &
3045 4 : extension=".Log")
3046 4 : CALL get_qs_env(qs_env=qs_env, matrix_ks_kp=ks_rmpv)
3047 4 : CALL section_vals_val_get(input, "DFT%PRINT%AO_MATRICES%NDIGITS", i_val=after)
3048 4 : after = MIN(MAX(after, 1), 16)
3049 8 : DO ispin = 1, dft_control%nspins
3050 12 : DO img = 1, dft_control%nimages
3051 : CALL cp_dbcsr_write_sparse_matrix(ks_rmpv(ispin, img)%matrix, 4, after, qs_env, &
3052 8 : para_env, output_unit=iw, omit_headers=omit_headers)
3053 : END DO
3054 : END DO
3055 : CALL cp_print_key_finished_output(iw, logger, input, &
3056 4 : "DFT%PRINT%AO_MATRICES/KOHN_SHAM_MATRIX")
3057 : END IF
3058 :
3059 : ! write csr matrices
3060 : ! matrices in terms of the PAO basis will be taken care of in pao_post_scf.
3061 11775 : IF (.NOT. dft_control%qs_control%pao) THEN
3062 11263 : CALL write_ks_matrix_csr(qs_env, input)
3063 11263 : CALL write_s_matrix_csr(qs_env, input)
3064 11263 : CALL write_hcore_matrix_csr(qs_env, input)
3065 11263 : CALL write_p_matrix_csr(qs_env, input)
3066 : END IF
3067 :
3068 : ! write adjacency matrix
3069 11775 : CALL write_adjacency_matrix(qs_env, input)
3070 :
3071 : ! Write the xc matrix
3072 11775 : IF (write_xc) THEN
3073 0 : CALL get_qs_env(qs_env=qs_env, matrix_vxc_kp=matrix_vxc)
3074 0 : CPASSERT(ASSOCIATED(matrix_vxc))
3075 : iw = cp_print_key_unit_nr(logger, input, "DFT%PRINT%AO_MATRICES/MATRIX_VXC", &
3076 0 : extension=".Log")
3077 0 : CALL section_vals_val_get(input, "DFT%PRINT%AO_MATRICES%NDIGITS", i_val=after)
3078 0 : after = MIN(MAX(after, 1), 16)
3079 0 : DO ispin = 1, dft_control%nspins
3080 0 : DO img = 1, dft_control%nimages
3081 : CALL cp_dbcsr_write_sparse_matrix(matrix_vxc(ispin, img)%matrix, 4, after, qs_env, &
3082 0 : para_env, output_unit=iw, omit_headers=omit_headers)
3083 : END DO
3084 : END DO
3085 : CALL cp_print_key_finished_output(iw, logger, input, &
3086 0 : "DFT%PRINT%AO_MATRICES/MATRIX_VXC")
3087 : END IF
3088 :
3089 : ! Write the [H,r] commutator matrices
3090 11775 : IF (BTEST(cp_print_key_should_output(logger%iter_info, input, &
3091 : "DFT%PRINT%AO_MATRICES/COMMUTATOR_HR"), cp_p_file)) THEN
3092 : iw = cp_print_key_unit_nr(logger, input, "DFT%PRINT%AO_MATRICES/COMMUTATOR_HR", &
3093 0 : extension=".Log")
3094 0 : CALL section_vals_val_get(input, "DFT%PRINT%AO_MATRICES%NDIGITS", i_val=after)
3095 0 : NULLIFY (matrix_hr)
3096 0 : CALL build_com_hr_matrix(qs_env, matrix_hr)
3097 0 : after = MIN(MAX(after, 1), 16)
3098 0 : DO img = 1, 3
3099 : CALL cp_dbcsr_write_sparse_matrix(matrix_hr(img)%matrix, 4, after, qs_env, &
3100 0 : para_env, output_unit=iw, omit_headers=omit_headers)
3101 : END DO
3102 0 : CALL dbcsr_deallocate_matrix_set(matrix_hr)
3103 : CALL cp_print_key_finished_output(iw, logger, input, &
3104 0 : "DFT%PRINT%AO_MATRICES/COMMUTATOR_HR")
3105 : END IF
3106 :
3107 : ! Compute the Mulliken charges
3108 11775 : print_key => section_vals_get_subs_vals(input, "DFT%PRINT%MULLIKEN")
3109 11775 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
3110 4970 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%MULLIKEN", extension=".mulliken", log_filename=.FALSE.)
3111 4970 : print_level = 1
3112 4970 : CALL section_vals_val_get(print_key, "PRINT_GOP", l_val=print_it)
3113 4970 : IF (print_it) print_level = 2
3114 4970 : CALL section_vals_val_get(print_key, "PRINT_ALL", l_val=print_it)
3115 4970 : IF (print_it) print_level = 3
3116 4970 : CALL mulliken_population_analysis(qs_env, unit_nr, print_level)
3117 4970 : CALL cp_print_key_finished_output(unit_nr, logger, input, "DFT%PRINT%MULLIKEN")
3118 : END IF
3119 :
3120 : ! Compute the Hirshfeld charges
3121 11775 : print_key => section_vals_get_subs_vals(input, "DFT%PRINT%HIRSHFELD")
3122 11775 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
3123 : ! we check if real space density is available
3124 5042 : NULLIFY (rho)
3125 5042 : CALL get_qs_env(qs_env=qs_env, rho=rho)
3126 5042 : CALL qs_rho_get(rho, rho_r_valid=rho_r_valid)
3127 5042 : IF (rho_r_valid) THEN
3128 4968 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%HIRSHFELD", extension=".hirshfeld", log_filename=.FALSE.)
3129 4968 : CALL hirshfeld_charges(qs_env, print_key, unit_nr)
3130 4968 : CALL cp_print_key_finished_output(unit_nr, logger, input, "DFT%PRINT%HIRSHFELD")
3131 : END IF
3132 : END IF
3133 :
3134 : ! Compute EEQ charges
3135 11775 : print_key => section_vals_get_subs_vals(input, "DFT%PRINT%EEQ_CHARGES")
3136 11775 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
3137 30 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%EEQ_CHARGES", extension=".eeq", log_filename=.FALSE.)
3138 30 : print_level = 1
3139 30 : CALL eeq_print(qs_env, unit_nr, print_level, ext=.FALSE.)
3140 30 : CALL cp_print_key_finished_output(unit_nr, logger, input, "DFT%PRINT%MULLIKEN")
3141 : END IF
3142 :
3143 : ! Do a Voronoi Integration or write a compressed BQB File
3144 11775 : print_key_voro => section_vals_get_subs_vals(input, "DFT%PRINT%VORONOI")
3145 11775 : print_key_bqb => section_vals_get_subs_vals(input, "DFT%PRINT%E_DENSITY_BQB")
3146 11775 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key_voro), cp_p_file)) THEN
3147 24 : should_print_voro = 1
3148 : ELSE
3149 11751 : should_print_voro = 0
3150 : END IF
3151 11775 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key_bqb), cp_p_file)) THEN
3152 2 : should_print_bqb = 1
3153 : ELSE
3154 11773 : should_print_bqb = 0
3155 : END IF
3156 11775 : IF ((should_print_voro /= 0) .OR. (should_print_bqb /= 0)) THEN
3157 :
3158 : ! we check if real space density is available
3159 26 : NULLIFY (rho)
3160 26 : CALL get_qs_env(qs_env=qs_env, rho=rho)
3161 26 : CALL qs_rho_get(rho, rho_r_valid=rho_r_valid)
3162 26 : IF (rho_r_valid) THEN
3163 :
3164 26 : IF (dft_control%nspins > 1) THEN
3165 : CALL get_qs_env(qs_env=qs_env, &
3166 0 : pw_env=pw_env)
3167 : CALL pw_env_get(pw_env=pw_env, &
3168 : auxbas_pw_pool=auxbas_pw_pool, &
3169 0 : pw_pools=pw_pools)
3170 0 : NULLIFY (mb_rho)
3171 0 : ALLOCATE (mb_rho)
3172 0 : CALL auxbas_pw_pool%create_pw(pw=mb_rho)
3173 0 : CALL pw_copy(rho_r(1), mb_rho)
3174 0 : CALL pw_axpy(rho_r(2), mb_rho)
3175 : !CALL voronoi_analysis(qs_env, rho_elec_rspace, print_key, unit_nr)
3176 : ELSE
3177 26 : mb_rho => rho_r(1)
3178 : !CALL voronoi_analysis( qs_env, rho_r(1), print_key, unit_nr )
3179 : END IF ! nspins
3180 :
3181 26 : IF (should_print_voro /= 0) THEN
3182 24 : CALL section_vals_val_get(print_key_voro, "OUTPUT_TEXT", l_val=voro_print_txt)
3183 24 : IF (voro_print_txt) THEN
3184 24 : append_voro = section_get_lval(input, "DFT%PRINT%VORONOI%APPEND")
3185 24 : my_pos_voro = "REWIND"
3186 24 : IF (append_voro) THEN
3187 0 : my_pos_voro = "APPEND"
3188 : END IF
3189 : unit_nr_voro = cp_print_key_unit_nr(logger, input, "DFT%PRINT%VORONOI", extension=".voronoi", &
3190 24 : file_position=my_pos_voro, log_filename=.FALSE.)
3191 : ELSE
3192 0 : unit_nr_voro = 0
3193 : END IF
3194 : ELSE
3195 2 : unit_nr_voro = 0
3196 : END IF
3197 :
3198 : CALL entry_voronoi_or_bqb(should_print_voro, should_print_bqb, print_key_voro, print_key_bqb, &
3199 26 : unit_nr_voro, qs_env, mb_rho)
3200 :
3201 26 : IF (dft_control%nspins > 1) THEN
3202 0 : CALL auxbas_pw_pool%give_back_pw(mb_rho)
3203 0 : DEALLOCATE (mb_rho)
3204 : END IF
3205 :
3206 26 : IF (unit_nr_voro > 0) THEN
3207 12 : CALL cp_print_key_finished_output(unit_nr_voro, logger, input, "DFT%PRINT%VORONOI")
3208 : END IF
3209 :
3210 : END IF
3211 : END IF
3212 :
3213 : ! MAO analysis
3214 11775 : print_key => section_vals_get_subs_vals(input, "DFT%PRINT%MAO_ANALYSIS")
3215 11775 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
3216 38 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%MAO_ANALYSIS", extension=".mao", log_filename=.FALSE.)
3217 38 : CALL mao_analysis(qs_env, print_key, unit_nr)
3218 38 : CALL cp_print_key_finished_output(unit_nr, logger, input, "DFT%PRINT%MAO_ANALYSIS")
3219 : END IF
3220 :
3221 : ! MINBAS analysis
3222 11775 : print_key => section_vals_get_subs_vals(input, "DFT%PRINT%MINBAS_ANALYSIS")
3223 11775 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
3224 28 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%MINBAS_ANALYSIS", extension=".mao", log_filename=.FALSE.)
3225 28 : CALL minbas_analysis(qs_env, print_key, unit_nr)
3226 28 : CALL cp_print_key_finished_output(unit_nr, logger, input, "DFT%PRINT%MINBAS_ANALYSIS")
3227 : END IF
3228 :
3229 : ! IAO analysis
3230 11775 : print_key => section_vals_get_subs_vals(input, "DFT%PRINT%IAO_ANALYSIS")
3231 11775 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
3232 32 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%IAO_ANALYSIS", extension=".iao", log_filename=.FALSE.)
3233 32 : CALL iao_read_input(iao_env, print_key, cell)
3234 32 : IF (iao_env%do_iao) THEN
3235 4 : CALL iao_wfn_analysis(qs_env, iao_env, unit_nr)
3236 : END IF
3237 32 : CALL cp_print_key_finished_output(unit_nr, logger, input, "DFT%PRINT%IAO_ANALYSIS")
3238 : END IF
3239 :
3240 : ! Energy Decomposition Analysis
3241 11775 : print_key => section_vals_get_subs_vals(input, "DFT%PRINT%ENERGY_DECOMPOSITION_ANALYSIS")
3242 11775 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
3243 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%ENERGY_DECOMPOSITION_ANALYSIS", &
3244 58 : extension=".mao", log_filename=.FALSE.)
3245 58 : CALL edmf_analysis(qs_env, print_key, unit_nr)
3246 58 : CALL cp_print_key_finished_output(unit_nr, logger, input, "DFT%PRINT%ENERGY_DECOMPOSITION_ANALYSIS")
3247 : END IF
3248 :
3249 : ! Print the density in the RI-HFX basis
3250 11775 : hfx_section => section_vals_get_subs_vals(input, "DFT%XC%HF")
3251 11775 : CALL section_vals_get(hfx_section, explicit=do_hfx)
3252 11775 : CALL section_vals_get(hfx_section, n_repetition=n_rep_hf)
3253 11775 : IF (do_hfx) THEN
3254 4830 : DO i = 1, n_rep_hf
3255 4830 : IF (qs_env%x_data(i, 1)%do_hfx_ri) CALL print_ri_hfx(qs_env%x_data(i, 1)%ri_data, qs_env)
3256 : END DO
3257 : END IF
3258 :
3259 11775 : DEALLOCATE (zcharge)
3260 :
3261 11775 : CALL timestop(handle)
3262 :
3263 47100 : END SUBROUTINE write_mo_free_results
3264 :
3265 : ! **************************************************************************************************
3266 : !> \brief Calculates Hirshfeld charges
3267 : !> \param qs_env the qs_env where to calculate the charges
3268 : !> \param input_section the input section for Hirshfeld charges
3269 : !> \param unit_nr the output unit number
3270 : ! **************************************************************************************************
3271 4968 : SUBROUTINE hirshfeld_charges(qs_env, input_section, unit_nr)
3272 : TYPE(qs_environment_type), POINTER :: qs_env
3273 : TYPE(section_vals_type), POINTER :: input_section
3274 : INTEGER, INTENT(IN) :: unit_nr
3275 :
3276 : INTEGER :: i, iat, ikind, natom, nkind, nspin, &
3277 : radius_type, refc, shapef
3278 4968 : INTEGER, DIMENSION(:), POINTER :: atom_list
3279 : LOGICAL :: do_radius, do_sc, paw_atom
3280 : REAL(KIND=dp) :: zeff
3281 4968 : REAL(KIND=dp), DIMENSION(:), POINTER :: radii
3282 4968 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: charges
3283 4968 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
3284 : TYPE(atomic_kind_type), POINTER :: atomic_kind
3285 4968 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_p, matrix_s
3286 : TYPE(dft_control_type), POINTER :: dft_control
3287 : TYPE(hirshfeld_type), POINTER :: hirshfeld_env
3288 : TYPE(mp_para_env_type), POINTER :: para_env
3289 4968 : TYPE(mpole_rho_atom), DIMENSION(:), POINTER :: mp_rho
3290 4968 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
3291 4968 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
3292 : TYPE(qs_rho_type), POINTER :: rho
3293 : TYPE(rho0_mpole_type), POINTER :: rho0_mpole
3294 :
3295 4968 : NULLIFY (hirshfeld_env)
3296 4968 : NULLIFY (radii)
3297 4968 : CALL create_hirshfeld_type(hirshfeld_env)
3298 : !
3299 4968 : CALL get_qs_env(qs_env, nkind=nkind, natom=natom)
3300 14904 : ALLOCATE (hirshfeld_env%charges(natom))
3301 : ! input options
3302 4968 : CALL section_vals_val_get(input_section, "SELF_CONSISTENT", l_val=do_sc)
3303 4968 : CALL section_vals_val_get(input_section, "USER_RADIUS", l_val=do_radius)
3304 4968 : CALL section_vals_val_get(input_section, "SHAPE_FUNCTION", i_val=shapef)
3305 4968 : CALL section_vals_val_get(input_section, "REFERENCE_CHARGE", i_val=refc)
3306 4968 : IF (do_radius) THEN
3307 0 : radius_type = radius_user
3308 0 : CALL section_vals_val_get(input_section, "ATOMIC_RADII", r_vals=radii)
3309 0 : IF (.NOT. SIZE(radii) == nkind) &
3310 : CALL cp_abort(__LOCATION__, &
3311 : "Length of keyword HIRSHFELD\ATOMIC_RADII does not "// &
3312 0 : "match number of atomic kinds in the input coordinate file.")
3313 : ELSE
3314 4968 : radius_type = radius_covalent
3315 : END IF
3316 : CALL set_hirshfeld_info(hirshfeld_env, shape_function_type=shapef, &
3317 : iterative=do_sc, ref_charge=refc, &
3318 4968 : radius_type=radius_type)
3319 : ! shape function
3320 4968 : CALL get_qs_env(qs_env, qs_kind_set=qs_kind_set, atomic_kind_set=atomic_kind_set)
3321 : CALL create_shape_function(hirshfeld_env, qs_kind_set, atomic_kind_set, &
3322 4968 : radii_list=radii)
3323 : ! reference charges
3324 4968 : CALL get_qs_env(qs_env, rho=rho)
3325 4968 : CALL qs_rho_get(rho, rho_ao_kp=matrix_p)
3326 4968 : nspin = SIZE(matrix_p, 1)
3327 19872 : ALLOCATE (charges(natom, nspin))
3328 4956 : SELECT CASE (refc)
3329 : CASE (ref_charge_atomic)
3330 13620 : DO ikind = 1, nkind
3331 8664 : CALL get_qs_kind(qs_kind_set(ikind), zeff=zeff)
3332 8664 : atomic_kind => atomic_kind_set(ikind)
3333 8664 : CALL get_atomic_kind(atomic_kind, atom_list=atom_list)
3334 42734 : DO iat = 1, SIZE(atom_list)
3335 20450 : i = atom_list(iat)
3336 29114 : hirshfeld_env%charges(i) = zeff
3337 : END DO
3338 : END DO
3339 : CASE (ref_charge_mulliken)
3340 12 : CALL get_qs_env(qs_env, matrix_s_kp=matrix_s, para_env=para_env)
3341 12 : CALL mulliken_charges(matrix_p, matrix_s, para_env, charges)
3342 48 : DO iat = 1, natom
3343 108 : hirshfeld_env%charges(iat) = SUM(charges(iat, :))
3344 : END DO
3345 : CASE DEFAULT
3346 4968 : CPABORT("Unknown type of reference charge for Hirshfeld partitioning.")
3347 : END SELECT
3348 : !
3349 34158 : charges = 0.0_dp
3350 4968 : IF (hirshfeld_env%iterative) THEN
3351 : ! Hirshfeld-I charges
3352 22 : CALL comp_hirshfeld_i_charges(qs_env, hirshfeld_env, charges, unit_nr)
3353 : ELSE
3354 : ! Hirshfeld charges
3355 4946 : CALL comp_hirshfeld_charges(qs_env, hirshfeld_env, charges)
3356 : END IF
3357 4968 : CALL get_qs_env(qs_env, particle_set=particle_set, dft_control=dft_control)
3358 4968 : IF (dft_control%qs_control%gapw) THEN
3359 : ! GAPW: add core charges (rho_hard - rho_soft)
3360 826 : CALL get_qs_env(qs_env, rho0_mpole=rho0_mpole)
3361 826 : CALL get_rho0_mpole(rho0_mpole, mp_rho=mp_rho)
3362 3524 : DO iat = 1, natom
3363 2698 : atomic_kind => particle_set(iat)%atomic_kind
3364 2698 : CALL get_atomic_kind(atomic_kind, kind_number=ikind)
3365 2698 : CALL get_qs_kind(qs_kind_set(ikind), paw_atom=paw_atom)
3366 3524 : IF (paw_atom) THEN
3367 5190 : charges(iat, 1:nspin) = charges(iat, 1:nspin) + mp_rho(iat)%q0(1:nspin)
3368 : END IF
3369 : END DO
3370 : END IF
3371 : !
3372 4968 : IF (unit_nr > 0) THEN
3373 : CALL write_hirshfeld_charges(charges, hirshfeld_env, particle_set, &
3374 2498 : qs_kind_set, unit_nr)
3375 : END IF
3376 : ! Save the charges to the results under the tag [HIRSHFELD-CHARGES]
3377 4968 : CALL save_hirshfeld_charges(charges, particle_set, qs_kind_set, qs_env)
3378 : !
3379 4968 : CALL release_hirshfeld_type(hirshfeld_env)
3380 4968 : DEALLOCATE (charges)
3381 :
3382 9936 : END SUBROUTINE hirshfeld_charges
3383 :
3384 : ! **************************************************************************************************
3385 : !> \brief ...
3386 : !> \param ca ...
3387 : !> \param a ...
3388 : !> \param cb ...
3389 : !> \param b ...
3390 : !> \param l ...
3391 : ! **************************************************************************************************
3392 4 : SUBROUTINE project_function_a(ca, a, cb, b, l)
3393 : ! project function cb on ca
3394 : REAL(KIND=dp), DIMENSION(:), INTENT(OUT) :: ca
3395 : REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: a, cb, b
3396 : INTEGER, INTENT(IN) :: l
3397 :
3398 : INTEGER :: info, n
3399 4 : INTEGER, ALLOCATABLE, DIMENSION(:) :: ipiv
3400 4 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: smat, tmat, v
3401 :
3402 4 : n = SIZE(ca)
3403 40 : ALLOCATE (smat(n, n), tmat(n, n), v(n, 1), ipiv(n))
3404 :
3405 4 : CALL sg_overlap(smat, l, a, a)
3406 4 : CALL sg_overlap(tmat, l, a, b)
3407 1252 : v(:, 1) = MATMUL(tmat, cb)
3408 4 : CALL dgesv(n, 1, smat, n, ipiv, v, n, info)
3409 4 : CPASSERT(info == 0)
3410 52 : ca(:) = v(:, 1)
3411 :
3412 4 : DEALLOCATE (smat, tmat, v, ipiv)
3413 :
3414 4 : END SUBROUTINE project_function_a
3415 :
3416 : ! **************************************************************************************************
3417 : !> \brief ...
3418 : !> \param ca ...
3419 : !> \param a ...
3420 : !> \param bfun ...
3421 : !> \param grid_atom ...
3422 : !> \param l ...
3423 : ! **************************************************************************************************
3424 36 : SUBROUTINE project_function_b(ca, a, bfun, grid_atom, l)
3425 : ! project function f on ca
3426 : REAL(KIND=dp), DIMENSION(:), INTENT(OUT) :: ca
3427 : REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: a, bfun
3428 : TYPE(grid_atom_type), POINTER :: grid_atom
3429 : INTEGER, INTENT(IN) :: l
3430 :
3431 : INTEGER :: i, info, n, nr
3432 36 : INTEGER, ALLOCATABLE, DIMENSION(:) :: ipiv
3433 36 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: afun
3434 36 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: smat, v
3435 :
3436 36 : n = SIZE(ca)
3437 36 : nr = grid_atom%nr
3438 360 : ALLOCATE (smat(n, n), v(n, 1), ipiv(n), afun(nr))
3439 :
3440 36 : CALL sg_overlap(smat, l, a, a)
3441 468 : DO i = 1, n
3442 22032 : afun(:) = grid_atom%rad(:)**l*EXP(-a(i)*grid_atom%rad2(:))
3443 22068 : v(i, 1) = SUM(afun(:)*bfun(:)*grid_atom%wr(:))
3444 : END DO
3445 36 : CALL dgesv(n, 1, smat, n, ipiv, v, n, info)
3446 36 : CPASSERT(info == 0)
3447 468 : ca(:) = v(:, 1)
3448 :
3449 36 : DEALLOCATE (smat, v, ipiv, afun)
3450 :
3451 36 : END SUBROUTINE project_function_b
3452 :
3453 : ! **************************************************************************************************
3454 : !> \brief Performs printing of cube files from local energy
3455 : !> \param input input
3456 : !> \param logger the logger
3457 : !> \param qs_env the qs_env in which the qs_env lives
3458 : !> \par History
3459 : !> 07.2019 created
3460 : !> \author JGH
3461 : ! **************************************************************************************************
3462 11775 : SUBROUTINE qs_scf_post_local_energy(input, logger, qs_env)
3463 : TYPE(section_vals_type), POINTER :: input
3464 : TYPE(cp_logger_type), POINTER :: logger
3465 : TYPE(qs_environment_type), POINTER :: qs_env
3466 :
3467 : CHARACTER(len=*), PARAMETER :: routineN = 'qs_scf_post_local_energy'
3468 :
3469 : CHARACTER(LEN=default_path_length) :: filename, my_pos_cube
3470 : INTEGER :: handle, io_unit, natom, unit_nr
3471 : LOGICAL :: append_cube, gapw, gapw_xc, mpi_io
3472 : TYPE(dft_control_type), POINTER :: dft_control
3473 : TYPE(particle_list_type), POINTER :: particles
3474 : TYPE(pw_env_type), POINTER :: pw_env
3475 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
3476 : TYPE(pw_r3d_rs_type) :: eden
3477 : TYPE(qs_subsys_type), POINTER :: subsys
3478 : TYPE(section_vals_type), POINTER :: dft_section
3479 :
3480 11775 : CALL timeset(routineN, handle)
3481 11775 : io_unit = cp_logger_get_default_io_unit(logger)
3482 11775 : IF (BTEST(cp_print_key_should_output(logger%iter_info, input, &
3483 : "DFT%PRINT%LOCAL_ENERGY_CUBE"), cp_p_file)) THEN
3484 32 : dft_section => section_vals_get_subs_vals(input, "DFT")
3485 32 : CALL get_qs_env(qs_env=qs_env, dft_control=dft_control, natom=natom)
3486 32 : gapw = dft_control%qs_control%gapw
3487 32 : gapw_xc = dft_control%qs_control%gapw_xc
3488 32 : CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, subsys=subsys)
3489 32 : CALL qs_subsys_get(subsys, particles=particles)
3490 32 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
3491 32 : CALL auxbas_pw_pool%create_pw(eden)
3492 : !
3493 32 : CALL qs_local_energy(qs_env, eden)
3494 : !
3495 32 : append_cube = section_get_lval(input, "DFT%PRINT%LOCAL_ENERGY_CUBE%APPEND")
3496 32 : IF (append_cube) THEN
3497 0 : my_pos_cube = "APPEND"
3498 : ELSE
3499 32 : my_pos_cube = "REWIND"
3500 : END IF
3501 32 : mpi_io = .TRUE.
3502 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%LOCAL_ENERGY_CUBE", &
3503 : extension=".cube", middle_name="local_energy", &
3504 32 : file_position=my_pos_cube, mpi_io=mpi_io)
3505 : CALL cp_pw_to_cube(eden, unit_nr, "LOCAL ENERGY", particles=particles, &
3506 : stride=section_get_ivals(dft_section, "PRINT%LOCAL_ENERGY_CUBE%STRIDE"), &
3507 : max_file_size_mb=section_get_rval(dft_section, "PRINT%LOCAL_ENERGY_CUBE%MAX_FILE_SIZE_MB"), &
3508 32 : mpi_io=mpi_io)
3509 32 : IF (io_unit > 0) THEN
3510 16 : INQUIRE (UNIT=unit_nr, NAME=filename)
3511 16 : IF (gapw .OR. gapw_xc) THEN
3512 : WRITE (UNIT=io_unit, FMT="(/,T3,A,A)") &
3513 0 : "The soft part of the local energy is written to the file: ", TRIM(ADJUSTL(filename))
3514 : ELSE
3515 : WRITE (UNIT=io_unit, FMT="(/,T3,A,A)") &
3516 16 : "The local energy is written to the file: ", TRIM(ADJUSTL(filename))
3517 : END IF
3518 : END IF
3519 : CALL cp_print_key_finished_output(unit_nr, logger, input, &
3520 32 : "DFT%PRINT%LOCAL_ENERGY_CUBE", mpi_io=mpi_io)
3521 : !
3522 32 : CALL auxbas_pw_pool%give_back_pw(eden)
3523 : END IF
3524 11775 : CALL timestop(handle)
3525 :
3526 11775 : END SUBROUTINE qs_scf_post_local_energy
3527 :
3528 : ! **************************************************************************************************
3529 : !> \brief Performs printing of cube files from local energy
3530 : !> \param input input
3531 : !> \param logger the logger
3532 : !> \param qs_env the qs_env in which the qs_env lives
3533 : !> \par History
3534 : !> 07.2019 created
3535 : !> \author JGH
3536 : ! **************************************************************************************************
3537 11775 : SUBROUTINE qs_scf_post_local_stress(input, logger, qs_env)
3538 : TYPE(section_vals_type), POINTER :: input
3539 : TYPE(cp_logger_type), POINTER :: logger
3540 : TYPE(qs_environment_type), POINTER :: qs_env
3541 :
3542 : CHARACTER(len=*), PARAMETER :: routineN = 'qs_scf_post_local_stress'
3543 :
3544 : CHARACTER(LEN=default_path_length) :: filename, my_pos_cube
3545 : INTEGER :: handle, io_unit, natom, unit_nr
3546 : LOGICAL :: append_cube, gapw, gapw_xc, mpi_io
3547 : REAL(KIND=dp) :: beta
3548 : TYPE(dft_control_type), POINTER :: dft_control
3549 : TYPE(particle_list_type), POINTER :: particles
3550 : TYPE(pw_env_type), POINTER :: pw_env
3551 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
3552 : TYPE(pw_r3d_rs_type) :: stress
3553 : TYPE(qs_subsys_type), POINTER :: subsys
3554 : TYPE(section_vals_type), POINTER :: dft_section
3555 :
3556 11775 : CALL timeset(routineN, handle)
3557 11775 : io_unit = cp_logger_get_default_io_unit(logger)
3558 11775 : IF (BTEST(cp_print_key_should_output(logger%iter_info, input, &
3559 : "DFT%PRINT%LOCAL_STRESS_CUBE"), cp_p_file)) THEN
3560 30 : dft_section => section_vals_get_subs_vals(input, "DFT")
3561 30 : CALL get_qs_env(qs_env=qs_env, dft_control=dft_control, natom=natom)
3562 30 : gapw = dft_control%qs_control%gapw
3563 30 : gapw_xc = dft_control%qs_control%gapw_xc
3564 30 : CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, subsys=subsys)
3565 30 : CALL qs_subsys_get(subsys, particles=particles)
3566 30 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
3567 30 : CALL auxbas_pw_pool%create_pw(stress)
3568 : !
3569 : ! use beta=0: kinetic energy density in symmetric form
3570 30 : beta = 0.0_dp
3571 30 : CALL qs_local_stress(qs_env, beta=beta)
3572 : !
3573 30 : append_cube = section_get_lval(input, "DFT%PRINT%LOCAL_STRESS_CUBE%APPEND")
3574 30 : IF (append_cube) THEN
3575 0 : my_pos_cube = "APPEND"
3576 : ELSE
3577 30 : my_pos_cube = "REWIND"
3578 : END IF
3579 30 : mpi_io = .TRUE.
3580 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%LOCAL_STRESS_CUBE", &
3581 : extension=".cube", middle_name="local_stress", &
3582 30 : file_position=my_pos_cube, mpi_io=mpi_io)
3583 : CALL cp_pw_to_cube(stress, unit_nr, "LOCAL STRESS", particles=particles, &
3584 : stride=section_get_ivals(dft_section, "PRINT%LOCAL_STRESS_CUBE%STRIDE"), &
3585 : max_file_size_mb=section_get_rval(dft_section, "PRINT%LOCAL_STRESS_CUBE%MAX_FILE_SIZE_MB"), &
3586 30 : mpi_io=mpi_io)
3587 30 : IF (io_unit > 0) THEN
3588 15 : INQUIRE (UNIT=unit_nr, NAME=filename)
3589 15 : WRITE (UNIT=io_unit, FMT="(/,T3,A)") "Write 1/3*Tr(sigma) to cube file"
3590 15 : IF (gapw .OR. gapw_xc) THEN
3591 : WRITE (UNIT=io_unit, FMT="(T3,A,A)") &
3592 0 : "The soft part of the local stress is written to the file: ", TRIM(ADJUSTL(filename))
3593 : ELSE
3594 : WRITE (UNIT=io_unit, FMT="(T3,A,A)") &
3595 15 : "The local stress is written to the file: ", TRIM(ADJUSTL(filename))
3596 : END IF
3597 : END IF
3598 : CALL cp_print_key_finished_output(unit_nr, logger, input, &
3599 30 : "DFT%PRINT%LOCAL_STRESS_CUBE", mpi_io=mpi_io)
3600 : !
3601 30 : CALL auxbas_pw_pool%give_back_pw(stress)
3602 : END IF
3603 :
3604 11775 : CALL timestop(handle)
3605 :
3606 11775 : END SUBROUTINE qs_scf_post_local_stress
3607 :
3608 : ! **************************************************************************************************
3609 : !> \brief Performs printing of cube files related to the implicit Poisson solver
3610 : !> \param input input
3611 : !> \param logger the logger
3612 : !> \param qs_env the qs_env in which the qs_env lives
3613 : !> \par History
3614 : !> 03.2016 refactored from write_mo_free_results [Hossein Bani-Hashemian]
3615 : !> \author Mohammad Hossein Bani-Hashemian
3616 : ! **************************************************************************************************
3617 11775 : SUBROUTINE qs_scf_post_ps_implicit(input, logger, qs_env)
3618 : TYPE(section_vals_type), POINTER :: input
3619 : TYPE(cp_logger_type), POINTER :: logger
3620 : TYPE(qs_environment_type), POINTER :: qs_env
3621 :
3622 : CHARACTER(len=*), PARAMETER :: routineN = 'qs_scf_post_ps_implicit'
3623 :
3624 : CHARACTER(LEN=default_path_length) :: filename, my_pos_cube
3625 : INTEGER :: boundary_condition, handle, i, j, &
3626 : n_cstr, n_tiles, unit_nr
3627 : LOGICAL :: append_cube, do_cstr_charge_cube, do_dielectric_cube, do_dirichlet_bc_cube, &
3628 : has_dirichlet_bc, has_implicit_ps, mpi_io, tile_cubes
3629 : TYPE(particle_list_type), POINTER :: particles
3630 : TYPE(pw_env_type), POINTER :: pw_env
3631 : TYPE(pw_poisson_type), POINTER :: poisson_env
3632 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
3633 : TYPE(pw_r3d_rs_type) :: aux_r
3634 : TYPE(pw_r3d_rs_type), POINTER :: dirichlet_tile
3635 : TYPE(qs_subsys_type), POINTER :: subsys
3636 : TYPE(section_vals_type), POINTER :: dft_section
3637 :
3638 11775 : CALL timeset(routineN, handle)
3639 :
3640 11775 : NULLIFY (pw_env, auxbas_pw_pool, dft_section, particles)
3641 :
3642 11775 : dft_section => section_vals_get_subs_vals(input, "DFT")
3643 11775 : CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, subsys=subsys)
3644 11775 : CALL qs_subsys_get(subsys, particles=particles)
3645 11775 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
3646 :
3647 11775 : has_implicit_ps = .FALSE.
3648 11775 : CALL get_qs_env(qs_env=qs_env, pw_env=pw_env)
3649 11775 : IF (pw_env%poisson_env%parameters%solver == pw_poisson_implicit) has_implicit_ps = .TRUE.
3650 :
3651 : ! Write the dielectric constant into a cube file
3652 : do_dielectric_cube = BTEST(cp_print_key_should_output(logger%iter_info, input, &
3653 11775 : "DFT%PRINT%IMPLICIT_PSOLVER%DIELECTRIC_CUBE"), cp_p_file)
3654 11775 : IF (has_implicit_ps .AND. do_dielectric_cube) THEN
3655 0 : append_cube = section_get_lval(input, "DFT%PRINT%IMPLICIT_PSOLVER%DIELECTRIC_CUBE%APPEND")
3656 0 : my_pos_cube = "REWIND"
3657 0 : IF (append_cube) THEN
3658 0 : my_pos_cube = "APPEND"
3659 : END IF
3660 0 : mpi_io = .TRUE.
3661 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%IMPLICIT_PSOLVER%DIELECTRIC_CUBE", &
3662 : extension=".cube", middle_name="DIELECTRIC_CONSTANT", file_position=my_pos_cube, &
3663 0 : mpi_io=mpi_io)
3664 0 : CALL pw_env_get(pw_env, poisson_env=poisson_env, auxbas_pw_pool=auxbas_pw_pool)
3665 0 : CALL auxbas_pw_pool%create_pw(aux_r)
3666 :
3667 0 : boundary_condition = pw_env%poisson_env%parameters%ps_implicit_params%boundary_condition
3668 0 : SELECT CASE (boundary_condition)
3669 : CASE (PERIODIC_BC, MIXED_PERIODIC_BC)
3670 0 : CALL pw_copy(poisson_env%implicit_env%dielectric%eps, aux_r)
3671 : CASE (MIXED_BC, NEUMANN_BC)
3672 : CALL pw_shrink(pw_env%poisson_env%parameters%ps_implicit_params%neumann_directions, &
3673 : pw_env%poisson_env%implicit_env%dct_env%dests_shrink, &
3674 : pw_env%poisson_env%implicit_env%dct_env%srcs_shrink, &
3675 : pw_env%poisson_env%implicit_env%dct_env%bounds_local_shftd, &
3676 0 : poisson_env%implicit_env%dielectric%eps, aux_r)
3677 : END SELECT
3678 :
3679 : CALL cp_pw_to_cube(aux_r, unit_nr, "DIELECTRIC CONSTANT", particles=particles, &
3680 : stride=section_get_ivals(dft_section, "PRINT%IMPLICIT_PSOLVER%DIELECTRIC_CUBE%STRIDE"), &
3681 : max_file_size_mb=section_get_rval(dft_section, "PRINT%IMPLICIT_PSOLVER%DIELECTRIC_CUBE%MAX_FILE_SIZE_MB"), &
3682 0 : mpi_io=mpi_io)
3683 : CALL cp_print_key_finished_output(unit_nr, logger, input, &
3684 0 : "DFT%PRINT%IMPLICIT_PSOLVER%DIELECTRIC_CUBE", mpi_io=mpi_io)
3685 :
3686 0 : CALL auxbas_pw_pool%give_back_pw(aux_r)
3687 : END IF
3688 :
3689 : ! Write Dirichlet constraint charges into a cube file
3690 : do_cstr_charge_cube = BTEST(cp_print_key_should_output(logger%iter_info, input, &
3691 11775 : "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_CSTR_CHARGE_CUBE"), cp_p_file)
3692 :
3693 11775 : has_dirichlet_bc = .FALSE.
3694 11775 : IF (has_implicit_ps) THEN
3695 86 : boundary_condition = pw_env%poisson_env%parameters%ps_implicit_params%boundary_condition
3696 86 : IF (boundary_condition == MIXED_PERIODIC_BC .OR. boundary_condition == MIXED_BC) THEN
3697 60 : has_dirichlet_bc = .TRUE.
3698 : END IF
3699 : END IF
3700 :
3701 11775 : IF (has_implicit_ps .AND. do_cstr_charge_cube .AND. has_dirichlet_bc) THEN
3702 : append_cube = section_get_lval(input, &
3703 0 : "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_CSTR_CHARGE_CUBE%APPEND")
3704 0 : my_pos_cube = "REWIND"
3705 0 : IF (append_cube) THEN
3706 0 : my_pos_cube = "APPEND"
3707 : END IF
3708 0 : mpi_io = .TRUE.
3709 : unit_nr = cp_print_key_unit_nr(logger, input, &
3710 : "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_CSTR_CHARGE_CUBE", &
3711 : extension=".cube", middle_name="dirichlet_cstr_charge", file_position=my_pos_cube, &
3712 0 : mpi_io=mpi_io)
3713 0 : CALL pw_env_get(pw_env, poisson_env=poisson_env, auxbas_pw_pool=auxbas_pw_pool)
3714 0 : CALL auxbas_pw_pool%create_pw(aux_r)
3715 :
3716 0 : boundary_condition = pw_env%poisson_env%parameters%ps_implicit_params%boundary_condition
3717 0 : SELECT CASE (boundary_condition)
3718 : CASE (MIXED_PERIODIC_BC)
3719 0 : CALL pw_copy(poisson_env%implicit_env%cstr_charge, aux_r)
3720 : CASE (MIXED_BC)
3721 : CALL pw_shrink(pw_env%poisson_env%parameters%ps_implicit_params%neumann_directions, &
3722 : pw_env%poisson_env%implicit_env%dct_env%dests_shrink, &
3723 : pw_env%poisson_env%implicit_env%dct_env%srcs_shrink, &
3724 : pw_env%poisson_env%implicit_env%dct_env%bounds_local_shftd, &
3725 0 : poisson_env%implicit_env%cstr_charge, aux_r)
3726 : END SELECT
3727 :
3728 : CALL cp_pw_to_cube(aux_r, unit_nr, "DIRICHLET CONSTRAINT CHARGE", particles=particles, &
3729 : stride=section_get_ivals(dft_section, "PRINT%IMPLICIT_PSOLVER%DIRICHLET_CSTR_CHARGE_CUBE%STRIDE"), &
3730 : max_file_size_mb=section_get_rval(dft_section, "PRINT%IMPLICIT_PSOLVER%DIRICHLET_CSTR_CHARGE_CUBE%MAX_FILE_SIZE_MB"), &
3731 0 : mpi_io=mpi_io)
3732 : CALL cp_print_key_finished_output(unit_nr, logger, input, &
3733 0 : "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_CSTR_CHARGE_CUBE", mpi_io=mpi_io)
3734 :
3735 0 : CALL auxbas_pw_pool%give_back_pw(aux_r)
3736 : END IF
3737 :
3738 : ! Write Dirichlet type constranits into cube files
3739 : do_dirichlet_bc_cube = BTEST(cp_print_key_should_output(logger%iter_info, input, &
3740 11775 : "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE"), cp_p_file)
3741 11775 : has_dirichlet_bc = .FALSE.
3742 11775 : IF (has_implicit_ps) THEN
3743 86 : boundary_condition = pw_env%poisson_env%parameters%ps_implicit_params%boundary_condition
3744 86 : IF (boundary_condition == MIXED_PERIODIC_BC .OR. boundary_condition == MIXED_BC) THEN
3745 60 : has_dirichlet_bc = .TRUE.
3746 : END IF
3747 : END IF
3748 :
3749 11775 : IF (has_implicit_ps .AND. has_dirichlet_bc .AND. do_dirichlet_bc_cube) THEN
3750 0 : append_cube = section_get_lval(input, "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE%APPEND")
3751 0 : my_pos_cube = "REWIND"
3752 0 : IF (append_cube) THEN
3753 0 : my_pos_cube = "APPEND"
3754 : END IF
3755 0 : tile_cubes = section_get_lval(input, "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE%TILE_CUBES")
3756 :
3757 0 : CALL pw_env_get(pw_env, poisson_env=poisson_env, auxbas_pw_pool=auxbas_pw_pool)
3758 0 : CALL auxbas_pw_pool%create_pw(aux_r)
3759 0 : CALL pw_zero(aux_r)
3760 :
3761 0 : IF (tile_cubes) THEN
3762 : ! one cube file per tile
3763 0 : n_cstr = SIZE(poisson_env%implicit_env%contacts)
3764 0 : DO j = 1, n_cstr
3765 0 : n_tiles = poisson_env%implicit_env%contacts(j)%dirichlet_bc%n_tiles
3766 0 : DO i = 1, n_tiles
3767 : filename = "dirichlet_cstr_"//TRIM(ADJUSTL(cp_to_string(j)))// &
3768 0 : "_tile_"//TRIM(ADJUSTL(cp_to_string(i)))
3769 0 : mpi_io = .TRUE.
3770 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE", &
3771 : extension=".cube", middle_name=filename, file_position=my_pos_cube, &
3772 0 : mpi_io=mpi_io)
3773 :
3774 0 : CALL pw_copy(poisson_env%implicit_env%contacts(j)%dirichlet_bc%tiles(i)%tile%tile_pw, aux_r)
3775 :
3776 : CALL cp_pw_to_cube(aux_r, unit_nr, "DIRICHLET TYPE CONSTRAINT", particles=particles, &
3777 : stride=section_get_ivals(dft_section, "PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE%STRIDE"), &
3778 : max_file_size_mb=section_get_rval(dft_section, "PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE%MAX_FILE_SIZE_MB"), &
3779 0 : mpi_io=mpi_io)
3780 : CALL cp_print_key_finished_output(unit_nr, logger, input, &
3781 0 : "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE", mpi_io=mpi_io)
3782 : END DO
3783 : END DO
3784 : ELSE
3785 : ! a single cube file
3786 0 : NULLIFY (dirichlet_tile)
3787 0 : ALLOCATE (dirichlet_tile)
3788 0 : CALL auxbas_pw_pool%create_pw(dirichlet_tile)
3789 0 : CALL pw_zero(dirichlet_tile)
3790 0 : mpi_io = .TRUE.
3791 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE", &
3792 : extension=".cube", middle_name="DIRICHLET_CSTR", file_position=my_pos_cube, &
3793 0 : mpi_io=mpi_io)
3794 :
3795 0 : n_cstr = SIZE(poisson_env%implicit_env%contacts)
3796 0 : DO j = 1, n_cstr
3797 0 : n_tiles = poisson_env%implicit_env%contacts(j)%dirichlet_bc%n_tiles
3798 0 : DO i = 1, n_tiles
3799 0 : CALL pw_copy(poisson_env%implicit_env%contacts(j)%dirichlet_bc%tiles(i)%tile%tile_pw, dirichlet_tile)
3800 0 : CALL pw_axpy(dirichlet_tile, aux_r)
3801 : END DO
3802 : END DO
3803 :
3804 : CALL cp_pw_to_cube(aux_r, unit_nr, "DIRICHLET TYPE CONSTRAINT", particles=particles, &
3805 : stride=section_get_ivals(dft_section, "PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE%STRIDE"), &
3806 : max_file_size_mb=section_get_rval(dft_section, "PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE%MAX_FILE_SIZE_MB"), &
3807 0 : mpi_io=mpi_io)
3808 : CALL cp_print_key_finished_output(unit_nr, logger, input, &
3809 0 : "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE", mpi_io=mpi_io)
3810 0 : CALL auxbas_pw_pool%give_back_pw(dirichlet_tile)
3811 0 : DEALLOCATE (dirichlet_tile)
3812 : END IF
3813 :
3814 0 : CALL auxbas_pw_pool%give_back_pw(aux_r)
3815 : END IF
3816 :
3817 11775 : CALL timestop(handle)
3818 :
3819 11775 : END SUBROUTINE qs_scf_post_ps_implicit
3820 :
3821 : !**************************************************************************************************
3822 : !> \brief write an adjacency (interaction) matrix
3823 : !> \param qs_env qs environment
3824 : !> \param input the input
3825 : !> \author Mohammad Hossein Bani-Hashemian
3826 : ! **************************************************************************************************
3827 11775 : SUBROUTINE write_adjacency_matrix(qs_env, input)
3828 : TYPE(qs_environment_type), POINTER :: qs_env
3829 : TYPE(section_vals_type), POINTER :: input
3830 :
3831 : CHARACTER(len=*), PARAMETER :: routineN = 'write_adjacency_matrix'
3832 :
3833 : INTEGER :: adjm_size, colind, handle, iatom, ikind, &
3834 : ind, jatom, jkind, k, natom, nkind, &
3835 : output_unit, rowind, unit_nr
3836 11775 : INTEGER, ALLOCATABLE, DIMENSION(:) :: interact_adjm
3837 : LOGICAL :: do_adjm_write, do_symmetric
3838 : TYPE(cp_logger_type), POINTER :: logger
3839 11775 : TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list_a, basis_set_list_b
3840 : TYPE(gto_basis_set_type), POINTER :: basis_set_a, basis_set_b
3841 : TYPE(mp_para_env_type), POINTER :: para_env
3842 : TYPE(neighbor_list_iterator_p_type), &
3843 11775 : DIMENSION(:), POINTER :: nl_iterator
3844 : TYPE(neighbor_list_set_p_type), DIMENSION(:), &
3845 11775 : POINTER :: nl
3846 11775 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
3847 : TYPE(section_vals_type), POINTER :: dft_section
3848 :
3849 11775 : CALL timeset(routineN, handle)
3850 :
3851 11775 : NULLIFY (dft_section)
3852 :
3853 11775 : logger => cp_get_default_logger()
3854 11775 : output_unit = cp_logger_get_default_io_unit(logger)
3855 :
3856 11775 : dft_section => section_vals_get_subs_vals(input, "DFT")
3857 : do_adjm_write = BTEST(cp_print_key_should_output(logger%iter_info, dft_section, &
3858 11775 : "PRINT%ADJMAT_WRITE"), cp_p_file)
3859 :
3860 11775 : IF (do_adjm_write) THEN
3861 28 : NULLIFY (qs_kind_set, nl_iterator)
3862 28 : NULLIFY (basis_set_list_a, basis_set_list_b, basis_set_a, basis_set_b)
3863 :
3864 28 : CALL get_qs_env(qs_env, qs_kind_set=qs_kind_set, sab_orb=nl, natom=natom, para_env=para_env)
3865 :
3866 28 : nkind = SIZE(qs_kind_set)
3867 28 : CPASSERT(SIZE(nl) > 0)
3868 28 : CALL get_neighbor_list_set_p(neighbor_list_sets=nl, symmetric=do_symmetric)
3869 28 : CPASSERT(do_symmetric)
3870 216 : ALLOCATE (basis_set_list_a(nkind), basis_set_list_b(nkind))
3871 28 : CALL basis_set_list_setup(basis_set_list_a, "ORB", qs_kind_set)
3872 28 : CALL basis_set_list_setup(basis_set_list_b, "ORB", qs_kind_set)
3873 :
3874 28 : adjm_size = ((natom + 1)*natom)/2
3875 84 : ALLOCATE (interact_adjm(4*adjm_size))
3876 620 : interact_adjm = 0
3877 :
3878 28 : NULLIFY (nl_iterator)
3879 28 : CALL neighbor_list_iterator_create(nl_iterator, nl)
3880 2021 : DO WHILE (neighbor_list_iterate(nl_iterator) == 0)
3881 : CALL get_iterator_info(nl_iterator, &
3882 : ikind=ikind, jkind=jkind, &
3883 1993 : iatom=iatom, jatom=jatom)
3884 :
3885 1993 : basis_set_a => basis_set_list_a(ikind)%gto_basis_set
3886 1993 : IF (.NOT. ASSOCIATED(basis_set_a)) CYCLE
3887 1993 : basis_set_b => basis_set_list_b(jkind)%gto_basis_set
3888 1993 : IF (.NOT. ASSOCIATED(basis_set_b)) CYCLE
3889 :
3890 : ! move everything to the upper triangular part
3891 1993 : IF (iatom <= jatom) THEN
3892 : rowind = iatom
3893 : colind = jatom
3894 : ELSE
3895 670 : rowind = jatom
3896 670 : colind = iatom
3897 : ! swap the kinds too
3898 : ikind = ikind + jkind
3899 670 : jkind = ikind - jkind
3900 670 : ikind = ikind - jkind
3901 : END IF
3902 :
3903 : ! indexing upper triangular matrix
3904 1993 : ind = adjm_size - (natom - rowind + 1)*((natom - rowind + 1) + 1)/2 + colind - rowind + 1
3905 : ! convert the upper triangular matrix into a adjm_size x 4 matrix
3906 : ! columns are: iatom, jatom, ikind, jkind
3907 1993 : interact_adjm((ind - 1)*4 + 1) = rowind
3908 1993 : interact_adjm((ind - 1)*4 + 2) = colind
3909 1993 : interact_adjm((ind - 1)*4 + 3) = ikind
3910 1993 : interact_adjm((ind - 1)*4 + 4) = jkind
3911 : END DO
3912 :
3913 28 : CALL para_env%sum(interact_adjm)
3914 :
3915 : unit_nr = cp_print_key_unit_nr(logger, dft_section, "PRINT%ADJMAT_WRITE", &
3916 : extension=".adjmat", file_form="FORMATTED", &
3917 28 : file_status="REPLACE")
3918 28 : IF (unit_nr > 0) THEN
3919 14 : WRITE (unit_nr, "(1A,2X,1A,5X,1A,4X,A5,3X,A5)") "#", "iatom", "jatom", "ikind", "jkind"
3920 88 : DO k = 1, 4*adjm_size, 4
3921 : ! print only the interacting atoms
3922 88 : IF (interact_adjm(k) > 0 .AND. interact_adjm(k + 1) > 0) THEN
3923 74 : WRITE (unit_nr, "(I8,2X,I8,3X,I6,2X,I6)") interact_adjm(k:k + 3)
3924 : END IF
3925 : END DO
3926 : END IF
3927 :
3928 28 : CALL cp_print_key_finished_output(unit_nr, logger, dft_section, "PRINT%ADJMAT_WRITE")
3929 :
3930 28 : CALL neighbor_list_iterator_release(nl_iterator)
3931 56 : DEALLOCATE (basis_set_list_a, basis_set_list_b)
3932 : END IF
3933 :
3934 11775 : CALL timestop(handle)
3935 :
3936 23550 : END SUBROUTINE write_adjacency_matrix
3937 :
3938 : ! **************************************************************************************************
3939 : !> \brief Updates Hartree potential with MP2 density. Important for REPEAT charges
3940 : !> \param rho ...
3941 : !> \param qs_env ...
3942 : !> \author Vladimir Rybkin
3943 : ! **************************************************************************************************
3944 322 : SUBROUTINE update_hartree_with_mp2(rho, qs_env)
3945 : TYPE(qs_rho_type), POINTER :: rho
3946 : TYPE(qs_environment_type), POINTER :: qs_env
3947 :
3948 : LOGICAL :: use_virial
3949 : TYPE(pw_c1d_gs_type) :: rho_tot_gspace, v_hartree_gspace
3950 : TYPE(pw_c1d_gs_type), POINTER :: rho_core
3951 : TYPE(pw_env_type), POINTER :: pw_env
3952 : TYPE(pw_poisson_type), POINTER :: poisson_env
3953 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
3954 : TYPE(pw_r3d_rs_type), POINTER :: v_hartree_rspace
3955 : TYPE(qs_energy_type), POINTER :: energy
3956 : TYPE(virial_type), POINTER :: virial
3957 :
3958 322 : NULLIFY (auxbas_pw_pool, pw_env, poisson_env, energy, rho_core, v_hartree_rspace, virial)
3959 : CALL get_qs_env(qs_env, pw_env=pw_env, energy=energy, &
3960 : rho_core=rho_core, virial=virial, &
3961 322 : v_hartree_rspace=v_hartree_rspace)
3962 :
3963 322 : use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
3964 :
3965 : IF (.NOT. use_virial) THEN
3966 :
3967 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
3968 268 : poisson_env=poisson_env)
3969 268 : CALL auxbas_pw_pool%create_pw(v_hartree_gspace)
3970 268 : CALL auxbas_pw_pool%create_pw(rho_tot_gspace)
3971 :
3972 268 : CALL calc_rho_tot_gspace(rho_tot_gspace, qs_env, rho)
3973 : CALL pw_poisson_solve(poisson_env, rho_tot_gspace, energy%hartree, &
3974 268 : v_hartree_gspace, rho_core=rho_core)
3975 :
3976 268 : CALL pw_transfer(v_hartree_gspace, v_hartree_rspace)
3977 268 : CALL pw_scale(v_hartree_rspace, v_hartree_rspace%pw_grid%dvol)
3978 :
3979 268 : CALL auxbas_pw_pool%give_back_pw(v_hartree_gspace)
3980 268 : CALL auxbas_pw_pool%give_back_pw(rho_tot_gspace)
3981 : END IF
3982 :
3983 322 : END SUBROUTINE update_hartree_with_mp2
3984 :
3985 0 : END MODULE qs_scf_post_gpw
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