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 casino_utils, ONLY: write_casino
26 : USE cell_types, ONLY: cell_type
27 : USE commutator_rpnl, ONLY: build_com_mom_nl
28 : USE cp_array_utils, ONLY: cp_1d_r_p_type
29 : USE cp_blacs_env, ONLY: cp_blacs_env_type
30 : USE cp_control_types, ONLY: dft_control_type,&
31 : rtp_control_type
32 : USE cp_dbcsr_api, ONLY: dbcsr_add,&
33 : dbcsr_create,&
34 : dbcsr_p_type,&
35 : dbcsr_scale,&
36 : dbcsr_set,&
37 : dbcsr_type,&
38 : dbcsr_type_antisymmetric
39 : USE cp_dbcsr_contrib, ONLY: dbcsr_checksum
40 : USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
41 : USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
42 : dbcsr_allocate_matrix_set,&
43 : dbcsr_deallocate_matrix_set
44 : USE cp_dbcsr_output, ONLY: cp_dbcsr_write_sparse_matrix
45 : USE cp_ddapc_util, ONLY: get_ddapc
46 : USE cp_fm_diag, ONLY: choose_eigv_solver
47 : USE cp_fm_struct, ONLY: cp_fm_struct_create,&
48 : cp_fm_struct_release,&
49 : cp_fm_struct_type
50 : USE cp_fm_types, ONLY: cp_fm_create,&
51 : cp_fm_get_info,&
52 : cp_fm_init_random,&
53 : cp_fm_release,&
54 : cp_fm_to_fm,&
55 : cp_fm_type
56 : USE cp_log_handling, ONLY: cp_get_default_logger,&
57 : cp_logger_get_default_io_unit,&
58 : cp_logger_type,&
59 : cp_to_string
60 : USE cp_output_handling, ONLY: cp_iter_string,&
61 : cp_p_file,&
62 : cp_print_key_finished_output,&
63 : cp_print_key_should_output,&
64 : cp_print_key_unit_nr
65 : USE cp_output_handling_openpmd, ONLY: cp_openpmd_close_iterations,&
66 : cp_openpmd_print_key_finished_output,&
67 : cp_openpmd_print_key_unit_nr
68 : USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube
69 : USE cp_realspace_grid_openpmd, ONLY: cp_pw_to_openpmd
70 : USE cp_result_methods, ONLY: get_results
71 : USE cp_result_types, ONLY: cp_result_type
72 : USE dct, ONLY: pw_shrink
73 : USE ed_analysis, ONLY: edmf_analysis
74 : USE eeq_method, ONLY: eeq_print
75 : USE et_coupling_types, ONLY: set_et_coupling_type
76 : USE gapw_gspace_reconstruction, ONLY: calculate_rhotot_elec_gspace
77 : USE hfx_ri, ONLY: print_ri_hfx
78 : USE hirshfeld_methods, ONLY: comp_hirshfeld_charges,&
79 : comp_hirshfeld_i_charges,&
80 : create_shape_function,&
81 : save_hirshfeld_charges,&
82 : write_hirshfeld_charges
83 : USE hirshfeld_types, ONLY: create_hirshfeld_type,&
84 : hirshfeld_type,&
85 : release_hirshfeld_type,&
86 : set_hirshfeld_info
87 : USE iao_analysis, ONLY: iao_wfn_analysis
88 : USE iao_types, ONLY: iao_env_type,&
89 : iao_read_input
90 : USE input_constants, ONLY: &
91 : do_loc_both, do_loc_homo, do_loc_jacobi, do_loc_lumo, do_loc_mixed, do_loc_none, &
92 : moments_format_trajectory, ot_precond_full_all, ot_precond_full_all_covariant, &
93 : radius_covalent, radius_user, ref_charge_atomic, ref_charge_mulliken
94 : USE input_section_types, ONLY: section_get_ival,&
95 : section_get_ivals,&
96 : section_get_lval,&
97 : section_get_rval,&
98 : section_vals_get,&
99 : section_vals_get_subs_vals,&
100 : section_vals_type,&
101 : section_vals_val_get
102 : USE kinds, ONLY: default_path_length,&
103 : default_string_length,&
104 : dp
105 : USE kpoint_mo_dump, ONLY: write_kpoint_mo_data
106 : USE kpoint_types, ONLY: kpoint_type
107 : USE localized_moments, ONLY: calculate_kg_moments
108 : USE mao_wfn_analysis, ONLY: mao_analysis
109 : USE mathconstants, ONLY: pi
110 : USE memory_utilities, ONLY: reallocate
111 : USE message_passing, ONLY: mp_para_env_type
112 : USE minbas_wfn_analysis, ONLY: minbas_analysis
113 : USE molden_utils, ONLY: write_mos_molden
114 : USE molecule_types, ONLY: molecule_type
115 : USE mulliken, ONLY: mulliken_charges
116 : USE orbital_pointers, ONLY: indso
117 : USE particle_list_types, ONLY: particle_list_type
118 : USE particle_types, ONLY: particle_type
119 : USE physcon, ONLY: a_bohr,&
120 : angstrom,&
121 : debye,&
122 : evolt
123 : USE population_analyses, ONLY: lowdin_population_analysis,&
124 : mulliken_population_analysis
125 : USE preconditioner_types, ONLY: preconditioner_type
126 : USE ps_implicit_types, ONLY: MIXED_BC,&
127 : MIXED_PERIODIC_BC,&
128 : NEUMANN_BC,&
129 : PERIODIC_BC
130 : USE pw_env_types, ONLY: pw_env_get,&
131 : pw_env_type
132 : USE pw_grids, ONLY: get_pw_grid_info
133 : USE pw_methods, ONLY: pw_axpy,&
134 : pw_copy,&
135 : pw_derive,&
136 : pw_integrate_function,&
137 : pw_scale,&
138 : pw_transfer,&
139 : pw_zero
140 : USE pw_poisson_methods, ONLY: pw_poisson_solve
141 : USE pw_poisson_types, ONLY: pw_poisson_implicit,&
142 : pw_poisson_type
143 : USE pw_pool_types, ONLY: pw_pool_p_type,&
144 : pw_pool_type
145 : USE pw_types, ONLY: pw_c1d_gs_type,&
146 : pw_r3d_rs_type
147 : USE qs_chargemol, ONLY: write_wfx
148 : USE qs_charges_types, ONLY: qs_charges_type
149 : USE qs_collocate_density, ONLY: calculate_rho_resp_all,&
150 : calculate_wavefunction
151 : USE qs_core_energies, ONLY: calculate_ptrace
152 : USE qs_dos, ONLY: calculate_dos,&
153 : calculate_dos_kp
154 : USE qs_dos_utils, ONLY: get_dos_pdos_flags
155 : USE qs_electric_field_gradient, ONLY: qs_efg_calc
156 : USE qs_elf_methods, ONLY: qs_elf_calc
157 : USE qs_energy_types, ONLY: qs_energy_type
158 : USE qs_energy_window, ONLY: energy_windows
159 : USE qs_environment_types, ONLY: get_qs_env,&
160 : qs_environment_type,&
161 : set_qs_env
162 : USE qs_epr_hyp, ONLY: qs_epr_hyp_calc
163 : USE qs_fod, ONLY: qs_scf_post_fod
164 : USE qs_grid_atom, ONLY: grid_atom_type
165 : USE qs_integral_utils, ONLY: basis_set_list_setup
166 : USE qs_kind_types, ONLY: get_qs_kind,&
167 : qs_kind_type
168 : USE qs_ks_methods, ONLY: calc_rho_tot_gspace,&
169 : qs_ks_update_qs_env
170 : USE qs_ks_types, ONLY: qs_ks_did_change
171 : USE qs_kubo_transport, ONLY: qs_scf_post_kubo_transport
172 : USE qs_loc_dipole, ONLY: loc_dipole
173 : USE qs_loc_states, ONLY: get_localization_info
174 : USE qs_loc_types, ONLY: qs_loc_env_create,&
175 : qs_loc_env_release,&
176 : qs_loc_env_type
177 : USE qs_loc_utils, ONLY: loc_write_restart,&
178 : qs_loc_control_init,&
179 : qs_loc_env_init,&
180 : qs_loc_init,&
181 : retain_history
182 : USE qs_local_properties, ONLY: qs_local_energy,&
183 : qs_local_stress
184 : USE qs_mo_io, ONLY: write_dm_binary_restart
185 : USE qs_mo_methods, ONLY: calculate_subspace_eigenvalues,&
186 : make_mo_eig
187 : USE qs_mo_occupation, ONLY: set_mo_occupation
188 : USE qs_mo_types, ONLY: get_mo_set,&
189 : mo_set_type
190 : USE qs_moments, ONLY: qs_moment_berry_phase,&
191 : qs_moment_kpoints,&
192 : qs_moment_locop
193 : USE qs_neighbor_list_types, ONLY: get_iterator_info,&
194 : get_neighbor_list_set_p,&
195 : neighbor_list_iterate,&
196 : neighbor_list_iterator_create,&
197 : neighbor_list_iterator_p_type,&
198 : neighbor_list_iterator_release,&
199 : neighbor_list_set_p_type
200 : USE qs_operators_ao, ONLY: build_lin_mom_matrix
201 : USE qs_ot_eigensolver, ONLY: ot_eigensolver
202 : USE qs_pdos, ONLY: calculate_projected_dos,&
203 : calculate_projected_dos_kp
204 : USE qs_resp, ONLY: resp_fit
205 : USE qs_rho0_types, ONLY: get_rho0_mpole,&
206 : mpole_rho_atom,&
207 : rho0_mpole_type
208 : USE qs_rho_atom_types, ONLY: rho_atom_type
209 : USE qs_rho_methods, ONLY: qs_rho_update_rho
210 : USE qs_rho_types, ONLY: qs_rho_get,&
211 : qs_rho_type
212 : USE qs_scf_csr_write, ONLY: write_hcore_matrix_csr,&
213 : write_ks_matrix_csr,&
214 : write_p_matrix_csr,&
215 : write_s_matrix_csr
216 : USE qs_scf_output, ONLY: qs_scf_write_mos
217 : USE qs_scf_types, ONLY: ot_method_nr,&
218 : qs_scf_env_type
219 : USE qs_scf_wfn_mix, ONLY: wfn_mix
220 : USE qs_subsys_types, ONLY: qs_subsys_get,&
221 : qs_subsys_type
222 : USE qs_wannier90, ONLY: wannier90_interface
223 : USE s_square_methods, ONLY: compute_s_square
224 : USE scf_control_types, ONLY: scf_control_type
225 : USE stm_images, ONLY: th_stm_image
226 : USE transport, ONLY: qs_scf_post_transport
227 : USE trexio_utils, ONLY: write_trexio
228 : USE virial_types, ONLY: virial_type
229 : USE voronoi_interface, ONLY: entry_voronoi_or_bqb
230 : USE xray_diffraction, ONLY: xray_diffraction_spectrum
231 : #include "./base/base_uses.f90"
232 :
233 : IMPLICIT NONE
234 : PRIVATE
235 :
236 : ! Global parameters
237 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_scf_post_gpw'
238 : PUBLIC :: make_lumo_gpw, &
239 : scf_post_calculation_gpw, &
240 : qs_scf_post_moments, &
241 : write_mo_dependent_results, &
242 : write_mo_free_results
243 :
244 : CHARACTER(len=*), PARAMETER :: &
245 : str_mo_cubes = "PRINT%MO_CUBES", &
246 : str_mo_openpmd = "PRINT%MO_OPENPMD", &
247 : str_elf_cubes = "PRINT%ELF_CUBE", &
248 : str_elf_openpmd = "PRINT%ELF_OPENPMD", &
249 : str_e_density_cubes = "PRINT%E_DENSITY_CUBE", &
250 : str_e_density_openpmd = "PRINT%E_DENSITY_OPENPMD"
251 :
252 : INTEGER, PARAMETER :: grid_output_cubes = 1, grid_output_openpmd = 2
253 :
254 : REAL(kind=dp), DIMENSION(7), PARAMETER :: openpmd_unit_dimension_density = &
255 : [-3, 0, 0, 0, 0, 0, 0]
256 : REAL(kind=dp), DIMENSION(7), PARAMETER :: openpmd_unit_dimension_dimensionless = &
257 : [0, 0, 0, 0, 0, 0, 0]
258 : REAL(kind=dp), DIMENSION(7), PARAMETER :: openpmd_unit_dimension_wavefunction = &
259 : [-1.5_dp, 0.0_dp, 0.0_dp, 0.0_dp, 0.0_dp, 0.0_dp, 0.0_dp]
260 : REAL(kind=dp), PARAMETER :: openpmd_unit_si_density = a_bohr**(-3)
261 : REAL(kind=dp), PARAMETER :: openpmd_unit_si_dimensionless = 1.0_dp
262 : REAL(kind=dp), PARAMETER :: openpmd_unit_si_wavefunction = a_bohr**(-1.5_dp)
263 :
264 : ! Generic information on whether a certain output section has been activated
265 : ! or not, and on whether it has been activated in the Cube or openPMD variant.
266 : ! Create with function cube_or_openpmd(), see there for further details.
267 : TYPE cp_section_key
268 : CHARACTER(len=default_string_length) :: relative_section_key = "" ! e.g. PRINT%MO_CUBES
269 : CHARACTER(len=default_string_length) :: absolute_section_key = "" ! e.g. DFT%PRINT%MO_CUBES
270 : CHARACTER(len=7) :: format_name = "" ! 'openPMD' or 'Cube', for logging
271 : INTEGER :: grid_output = -1 ! either 1 for grid_output_cubes or 2 for grid_output_openpmd
272 : LOGICAL :: do_output = .FALSE.
273 : CONTAINS
274 : ! Open a file as either Cube or openPMD
275 : PROCEDURE, PUBLIC :: print_key_unit_nr => cp_forward_print_key_unit_nr
276 : ! Write either to the Cube or openPMD file
277 : PROCEDURE, PUBLIC :: write_pw => cp_forward_write_pw
278 : ! Close either the Cube or openPMD file
279 : PROCEDURE, PUBLIC :: print_key_finished_output => cp_forward_print_key_finished_output
280 : ! Helpers
281 : PROCEDURE, PUBLIC :: do_openpmd => cp_section_key_do_openpmd
282 : PROCEDURE, PUBLIC :: do_cubes => cp_section_key_do_cubes
283 : PROCEDURE, PUBLIC :: concat_to_relative => cp_section_key_concat_to_relative
284 : PROCEDURE, PUBLIC :: concat_to_absolute => cp_section_key_concat_to_absolute
285 : END TYPE cp_section_key
286 :
287 : CONTAINS
288 :
289 : ! **************************************************************************************************
290 : !> \brief Collects the effective core charge for every atom in a QS environment
291 : !> \param qs_env the QS environment
292 : !> \param zcharge effective core charges ordered by atom index
293 : ! **************************************************************************************************
294 14063 : SUBROUTINE get_effective_core_charges(qs_env, zcharge)
295 : TYPE(qs_environment_type), POINTER :: qs_env
296 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:), &
297 : INTENT(OUT) :: zcharge
298 :
299 : INTEGER :: iat, iatom, ikind, nat, natom, nkind
300 : REAL(KIND=dp) :: zeff
301 14063 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
302 14063 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
303 :
304 : CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set, qs_kind_set=qs_kind_set, &
305 14063 : nkind=nkind, natom=natom)
306 42189 : ALLOCATE (zcharge(natom))
307 38671 : DO ikind = 1, nkind
308 24608 : CALL get_qs_kind(qs_kind_set(ikind), zeff=zeff)
309 24608 : CALL get_atomic_kind(atomic_kind_set(ikind), natom=nat)
310 91298 : DO iatom = 1, nat
311 52627 : iat = atomic_kind_set(ikind)%atom_list(iatom)
312 77235 : zcharge(iat) = zeff
313 : END DO
314 : END DO
315 14063 : END SUBROUTINE get_effective_core_charges
316 :
317 : ! **************************************************************************************************
318 : !> \brief Append `extend_by` to the absolute path of the base section.
319 : !> \param self ...
320 : !> \param extend_by ...
321 : !> \return ...
322 : ! **************************************************************************************************
323 310 : FUNCTION cp_section_key_concat_to_absolute(self, extend_by) RESULT(res)
324 : CLASS(cp_section_key), INTENT(IN) :: self
325 : CHARACTER(*), INTENT(IN) :: extend_by
326 : CHARACTER(len=default_string_length) :: res
327 :
328 310 : IF (LEN(TRIM(extend_by)) > 0 .AND. extend_by(1:1) == "%") THEN
329 310 : res = TRIM(self%absolute_section_key)//TRIM(extend_by)
330 : ELSE
331 0 : res = TRIM(self%absolute_section_key)//"%"//TRIM(extend_by)
332 : END IF
333 310 : END FUNCTION cp_section_key_concat_to_absolute
334 :
335 : ! **************************************************************************************************
336 : !> \brief Append `extend_by` to the relative path (e.g. without DFT%) of the base section.
337 : !> \param self ...
338 : !> \param extend_by ...
339 : !> \return ...
340 : ! **************************************************************************************************
341 26118 : FUNCTION cp_section_key_concat_to_relative(self, extend_by) RESULT(res)
342 : CLASS(cp_section_key), INTENT(IN) :: self
343 : CHARACTER(*), INTENT(IN) :: extend_by
344 : CHARACTER(len=default_string_length) :: res
345 :
346 26118 : IF (LEN(TRIM(extend_by)) > 0 .AND. extend_by(1:1) == "%") THEN
347 26118 : res = TRIM(self%relative_section_key)//TRIM(extend_by)
348 : ELSE
349 0 : res = TRIM(self%relative_section_key)//"%"//TRIM(extend_by)
350 : END IF
351 26118 : END FUNCTION cp_section_key_concat_to_relative
352 :
353 : ! **************************************************************************************************
354 : !> \brief Is Cube output active for the current base section?
355 : !> \param self ...
356 : !> \return ...
357 : ! **************************************************************************************************
358 692 : FUNCTION cp_section_key_do_cubes(self) RESULT(res)
359 : CLASS(cp_section_key) :: self
360 : LOGICAL :: res
361 :
362 692 : res = self%do_output .AND. self%grid_output == grid_output_cubes
363 692 : END FUNCTION cp_section_key_do_cubes
364 :
365 : ! **************************************************************************************************
366 : !> \brief Is openPMD output active for the current base section?
367 : !> \param self ...
368 : !> \return ...
369 : ! **************************************************************************************************
370 692 : FUNCTION cp_section_key_do_openpmd(self) RESULT(res)
371 : CLASS(cp_section_key) :: self
372 : LOGICAL :: res
373 :
374 692 : res = self%do_output .AND. self%grid_output == grid_output_openpmd
375 692 : END FUNCTION cp_section_key_do_openpmd
376 :
377 : ! **************************************************************************************************
378 : !> \brief Forwards to either `cp_print_key_unit_nr` or `cp_openpmd_print_key_unit_nr`,
379 : !> depending on the configuration of the current base section.
380 : !> Opens either a Cube or openPMD output file
381 : !> \param self ...
382 : !> \param logger ...
383 : !> \param basis_section ...
384 : !> \param print_key_path ...
385 : !> \param extension ...
386 : !> \param middle_name ...
387 : !> \param local ...
388 : !> \param log_filename ...
389 : !> \param ignore_should_output ...
390 : !> \param file_form ...
391 : !> \param file_position ...
392 : !> \param file_action ...
393 : !> \param file_status ...
394 : !> \param do_backup ...
395 : !> \param on_file ...
396 : !> \param is_new_file ...
397 : !> \param mpi_io ...
398 : !> \param fout ...
399 : !> \param openpmd_basename ...
400 : !> \param openpmd_unit_dimension ...
401 : !> \param openpmd_unit_si ...
402 : !> \param sim_time ...
403 : !> \return ...
404 : ! **************************************************************************************************
405 552 : FUNCTION cp_forward_print_key_unit_nr( &
406 : self, &
407 : logger, &
408 : basis_section, &
409 : print_key_path, &
410 : extension, &
411 : middle_name, &
412 : local, &
413 : log_filename, &
414 : ignore_should_output, &
415 : file_form, &
416 : file_position, &
417 : file_action, &
418 : file_status, &
419 : do_backup, &
420 : on_file, &
421 : is_new_file, &
422 : mpi_io, &
423 : fout, &
424 : openpmd_basename, &
425 : openpmd_unit_dimension, &
426 : openpmd_unit_si, &
427 : sim_time) RESULT(res)
428 :
429 : CLASS(cp_section_key), INTENT(IN) :: self
430 : TYPE(cp_logger_type), POINTER :: logger
431 : TYPE(section_vals_type), INTENT(IN) :: basis_section
432 : CHARACTER(len=*), INTENT(IN), OPTIONAL :: print_key_path
433 : CHARACTER(len=*), INTENT(IN) :: extension
434 : CHARACTER(len=*), INTENT(IN), OPTIONAL :: middle_name
435 : LOGICAL, INTENT(IN), OPTIONAL :: local, log_filename, ignore_should_output
436 : CHARACTER(len=*), INTENT(IN), OPTIONAL :: file_form, file_position, file_action, &
437 : file_status
438 : LOGICAL, INTENT(IN), OPTIONAL :: do_backup, on_file
439 : LOGICAL, INTENT(OUT), OPTIONAL :: is_new_file
440 : LOGICAL, INTENT(INOUT), OPTIONAL :: mpi_io
441 : CHARACTER(len=default_path_length), INTENT(OUT), &
442 : OPTIONAL :: fout
443 : CHARACTER(len=*), INTENT(IN), OPTIONAL :: openpmd_basename
444 : REAL(kind=dp), DIMENSION(7), OPTIONAL, INTENT(IN) :: openpmd_unit_dimension
445 : REAL(kind=dp), OPTIONAL, INTENT(IN) :: openpmd_unit_si
446 : REAL(kind=dp), OPTIONAL, INTENT(IN) :: sim_time
447 : INTEGER :: res
448 :
449 552 : IF (self%grid_output == grid_output_cubes) THEN
450 : res = cp_print_key_unit_nr( &
451 : logger, basis_section, print_key_path, extension=extension, &
452 : middle_name=middle_name, local=local, log_filename=log_filename, &
453 : ignore_should_output=ignore_should_output, file_form=file_form, &
454 : file_position=file_position, file_action=file_action, &
455 : file_status=file_status, do_backup=do_backup, on_file=on_file, &
456 2466 : is_new_file=is_new_file, mpi_io=mpi_io, fout=fout)
457 : ELSE
458 : res = cp_openpmd_print_key_unit_nr( &
459 : logger, &
460 : basis_section, &
461 : print_key_path, &
462 : middle_name=middle_name, &
463 : ignore_should_output=ignore_should_output, &
464 : mpi_io=mpi_io, &
465 : fout=fout, &
466 : openpmd_basename=openpmd_basename, &
467 : openpmd_unit_dimension=openpmd_unit_dimension, &
468 : openpmd_unit_si=openpmd_unit_si, &
469 0 : sim_time=sim_time)
470 : END IF
471 552 : END FUNCTION cp_forward_print_key_unit_nr
472 :
473 : ! **************************************************************************************************
474 : !> \brief Forwards to either `cp_pw_to_cube` or `cp_pw_to_openpmd`,
475 : !> depending on the configuration of the current base section.
476 : !> Writes data to either a Cube or an openPMD file.
477 : !> \param self ...
478 : !> \param pw ...
479 : !> \param unit_nr ...
480 : !> \param title ...
481 : !> \param particles ...
482 : !> \param zeff ...
483 : !> \param stride ...
484 : !> \param max_file_size_mb ...
485 : !> \param zero_tails ...
486 : !> \param silent ...
487 : !> \param mpi_io ...
488 : ! **************************************************************************************************
489 552 : SUBROUTINE cp_forward_write_pw( &
490 : self, &
491 : pw, &
492 : unit_nr, &
493 : title, &
494 : particles, &
495 552 : zeff, &
496 : stride, &
497 : max_file_size_mb, &
498 : zero_tails, &
499 : silent, &
500 : mpi_io &
501 : )
502 : CLASS(cp_section_key), INTENT(IN) :: self
503 : TYPE(pw_r3d_rs_type), INTENT(IN) :: pw
504 : INTEGER, INTENT(IN) :: unit_nr
505 : CHARACTER(*), INTENT(IN), OPTIONAL :: title
506 : TYPE(particle_list_type), POINTER :: particles
507 : INTEGER, DIMENSION(:), OPTIONAL, POINTER :: stride
508 : REAL(KIND=dp), INTENT(IN), OPTIONAL :: max_file_size_mb
509 : LOGICAL, INTENT(IN), OPTIONAL :: zero_tails, silent, mpi_io
510 : REAL(KIND=dp), DIMENSION(:), OPTIONAL :: zeff
511 :
512 552 : IF (self%grid_output == grid_output_cubes) THEN
513 552 : CALL cp_pw_to_cube(pw, unit_nr, title, particles, zeff, stride, max_file_size_mb, zero_tails, silent, mpi_io)
514 : ELSE
515 0 : CALL cp_pw_to_openpmd(pw, unit_nr, title, particles, zeff, stride, zero_tails, silent, mpi_io)
516 : END IF
517 552 : END SUBROUTINE cp_forward_write_pw
518 :
519 : ! **************************************************************************************************
520 : !> \brief Forwards to either `cp_print_key_finished_output` or `cp_openpmd_print_key_finished_output`,
521 : !> depending on the configuration of the current base section.
522 : !> Closes either a Cube file or a reference to a section within an openPMD file.
523 : !> \param self ...
524 : !> \param unit_nr ...
525 : !> \param logger ...
526 : !> \param basis_section ...
527 : !> \param print_key_path ...
528 : !> \param local ...
529 : !> \param ignore_should_output ...
530 : !> \param on_file ...
531 : !> \param mpi_io ...
532 : ! **************************************************************************************************
533 552 : SUBROUTINE cp_forward_print_key_finished_output(self, unit_nr, logger, basis_section, &
534 : print_key_path, local, ignore_should_output, on_file, &
535 : mpi_io)
536 : CLASS(cp_section_key), INTENT(IN) :: self
537 : INTEGER, INTENT(INOUT) :: unit_nr
538 : TYPE(cp_logger_type), POINTER :: logger
539 : TYPE(section_vals_type), INTENT(IN) :: basis_section
540 : CHARACTER(len=*), INTENT(IN), OPTIONAL :: print_key_path
541 : LOGICAL, INTENT(IN), OPTIONAL :: local, ignore_should_output, on_file, &
542 : mpi_io
543 :
544 552 : IF (self%grid_output == grid_output_cubes) THEN
545 552 : CALL cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
546 : ELSE
547 0 : CALL cp_openpmd_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, mpi_io)
548 : END IF
549 552 : END SUBROUTINE cp_forward_print_key_finished_output
550 :
551 : !
552 : ! **************************************************************************************************
553 : !> \brief Decides if a particular output routine will write to openPMD, to Cube or to none.
554 : !> Writing to both is not supported.
555 : !> The distinction between Cube and openPMD output works such that the output configuration
556 : !> sections exist as duplicates: E.g. for DFT%PRINT%MO_CUBES,
557 : !> there additionally exists DFT%PRINT%MO_OPENPMD.
558 : !> The internal base configuration for such sections is identical; additionally there
559 : !> exist format-specific options such as APPEND for Cube or OPENPMD_CFG_FILE for openPMD.
560 : !> The routines in this file alternate between using relative section paths without the
561 : !> %DFT prefix (e.g. PRINT%MO_CUBES) or absolute section paths with the %DF% prefix
562 : !> (e.g. DFT%PRINT%MO_CUBES). Call this routine with the relative paths.
563 : !> \param input ...
564 : !> \param str_cubes ...
565 : !> \param str_openpmd ...
566 : !> \param logger ...
567 : !> \return ...
568 : ! **************************************************************************************************
569 38357 : FUNCTION cube_or_openpmd(input, str_cubes, str_openpmd, logger) RESULT(res)
570 : TYPE(section_vals_type), POINTER :: input
571 : CHARACTER(len=*), INTENT(IN) :: str_cubes, str_openpmd
572 : TYPE(cp_logger_type), POINTER :: logger
573 : TYPE(cp_section_key) :: res
574 :
575 : LOGICAL :: do_cubes, do_openpmd
576 :
577 : do_cubes = BTEST(cp_print_key_should_output( &
578 : logger%iter_info, input, &
579 38357 : "DFT%"//TRIM(ADJUSTL(str_cubes))), cp_p_file)
580 : do_openpmd = BTEST(cp_print_key_should_output( &
581 : logger%iter_info, input, &
582 38357 : "DFT%"//TRIM(ADJUSTL(str_openpmd))), cp_p_file)
583 : ! Having Cube and openPMD output both active should be theoretically possible.
584 : ! It would require some extra handling for the unit_nr return values.
585 : ! (e.g. returning the Cube unit_nr and internally storing the associated openPMD unit_nr).
586 38357 : CPASSERT(.NOT. (do_cubes .AND. do_openpmd))
587 38357 : res%do_output = do_cubes .OR. do_openpmd
588 38357 : IF (do_openpmd) THEN
589 0 : res%grid_output = grid_output_openpmd
590 0 : res%relative_section_key = TRIM(ADJUSTL(str_openpmd))
591 0 : res%format_name = "openPMD"
592 : ELSE
593 38357 : res%grid_output = grid_output_cubes
594 38357 : res%relative_section_key = TRIM(ADJUSTL(str_cubes))
595 38357 : res%format_name = "Cube"
596 : END IF
597 38357 : res%absolute_section_key = "DFT%"//TRIM(ADJUSTL(res%relative_section_key))
598 38357 : END FUNCTION cube_or_openpmd
599 :
600 : ! **************************************************************************************************
601 : !> \brief This section key is named WRITE_CUBE for Cube which does not make much sense
602 : !> for openPMD, so this key name has to be distinguished.
603 : !> \param grid_output ...
604 : !> \return ...
605 : ! **************************************************************************************************
606 296 : FUNCTION section_key_do_write(grid_output) RESULT(res)
607 : INTEGER, INTENT(IN) :: grid_output
608 : CHARACTER(len=32) :: res
609 :
610 296 : IF (grid_output == grid_output_cubes) THEN
611 296 : res = "%WRITE_CUBE"
612 0 : ELSE IF (grid_output == grid_output_openpmd) THEN
613 0 : res = "%WRITE_OPENPMD"
614 : END IF
615 296 : END FUNCTION section_key_do_write
616 :
617 : ! **************************************************************************************************
618 : !> \brief Prints the output message for density file writing
619 : !> \param output_unit Unit number for output
620 : !> \param prefix The message prefix (e.g., "The total electron density")
621 : !> \param e_density_section Section key containing grid_output and format_name
622 : !> \param filename The actual filename or pattern used
623 : ! **************************************************************************************************
624 105 : SUBROUTINE print_density_output_message(output_unit, prefix, e_density_section, filename)
625 : INTEGER, INTENT(IN) :: output_unit
626 : CHARACTER(len=*), INTENT(IN) :: prefix
627 : TYPE(cp_section_key), INTENT(IN) :: e_density_section
628 : CHARACTER(len=*), INTENT(IN) :: filename
629 :
630 105 : IF (e_density_section%grid_output == grid_output_openpmd) THEN
631 : WRITE (UNIT=output_unit, FMT="(/,T2,A)") &
632 : TRIM(prefix)//" is written in " &
633 : //e_density_section%format_name &
634 0 : //" file format to the file / file pattern:", &
635 0 : TRIM(filename)
636 : ELSE
637 : WRITE (UNIT=output_unit, FMT="(/,T2,A,/,/,T2,A)") &
638 : TRIM(prefix)//" is written in " &
639 : //e_density_section%format_name &
640 105 : //" file format to the file:", &
641 210 : TRIM(filename)
642 : END IF
643 105 : END SUBROUTINE print_density_output_message
644 :
645 : ! **************************************************************************************************
646 : !> \brief collects possible post - scf calculations and prints info / computes properties.
647 : !> \param qs_env the qs_env in which the qs_env lives
648 : !> \param wf_type ...
649 : !> \param do_mp2 ...
650 : !> \par History
651 : !> 02.2003 created [fawzi]
652 : !> 10.2004 moved here from qs_scf [Joost VandeVondele]
653 : !> started splitting out different subroutines
654 : !> 10.2015 added header for wave-function correlated methods [Vladimir Rybkin]
655 : !> \author fawzi
656 : !> \note
657 : !> this function changes mo_eigenvectors and mo_eigenvalues, depending on the print keys.
658 : !> In particular, MO_CUBES causes the MOs to be rotated to make them eigenstates of the KS
659 : !> matrix, and mo_eigenvalues is updated accordingly. This can, for unconverged wavefunctions,
660 : !> change afterwards slightly the forces (hence small numerical differences between MD
661 : !> with and without the debug print level). Ideally this should not happen...
662 : ! **************************************************************************************************
663 12331 : SUBROUTINE scf_post_calculation_gpw(qs_env, wf_type, do_mp2)
664 :
665 : TYPE(qs_environment_type), POINTER :: qs_env
666 : CHARACTER(6), OPTIONAL :: wf_type
667 : LOGICAL, OPTIONAL :: do_mp2
668 :
669 : CHARACTER(len=*), PARAMETER :: routineN = 'scf_post_calculation_gpw', &
670 : warning_cube_kpoint = "Print MO cubes not implemented for k-point calculations", &
671 : warning_openpmd_kpoint = "Writing to openPMD not implemented for k-point calculations"
672 :
673 : INTEGER :: handle, homo, ispin, min_lumos, n_rep, &
674 : nchk_nmoloc, nhomo, nlumo, nlumo_stm, &
675 : nlumos, nmo, nspins, output_unit, &
676 : unit_nr
677 12331 : INTEGER, DIMENSION(:, :, :), POINTER :: marked_states
678 : LOGICAL :: check_write, compute_lumos, do_homo, do_kpoints, do_mixed, do_stm, &
679 : do_wannier_cubes, has_homo, has_lumo, loc_explicit, loc_print_explicit, my_do_mp2, &
680 : my_localized_wfn, p_loc, p_loc_homo, p_loc_lumo, p_loc_mixed
681 : REAL(dp) :: e_kin
682 : REAL(KIND=dp) :: gap, homo_lumo(2, 2), total_zeff_corr
683 12331 : REAL(KIND=dp), DIMENSION(:), POINTER :: mo_eigenvalues
684 : TYPE(admm_type), POINTER :: admm_env
685 12331 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
686 12331 : TYPE(cp_1d_r_p_type), DIMENSION(:), POINTER :: mixed_evals, occupied_evals, &
687 12331 : unoccupied_evals, unoccupied_evals_stm
688 12331 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: mixed_orbs, occupied_orbs
689 : TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:), &
690 12331 : TARGET :: homo_localized, lumo_localized, &
691 12331 : mixed_localized
692 12331 : TYPE(cp_fm_type), DIMENSION(:), POINTER :: lumo_ptr, mo_loc_history, &
693 12331 : unoccupied_orbs, unoccupied_orbs_stm
694 : TYPE(cp_fm_type), POINTER :: mo_coeff
695 : TYPE(cp_logger_type), POINTER :: logger
696 : TYPE(cp_section_key) :: mo_section
697 12331 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_rmpv, matrix_p_mp2, matrix_s, &
698 12331 : mo_derivs
699 12331 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: kinetic_m, rho_ao
700 : TYPE(dft_control_type), POINTER :: dft_control
701 12331 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
702 12331 : TYPE(molecule_type), POINTER :: molecule_set(:)
703 : TYPE(mp_para_env_type), POINTER :: para_env
704 : TYPE(particle_list_type), POINTER :: particles
705 12331 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
706 : TYPE(pw_c1d_gs_type) :: wf_g
707 : TYPE(pw_env_type), POINTER :: pw_env
708 12331 : TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: pw_pools
709 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
710 : TYPE(pw_r3d_rs_type) :: wf_r
711 12331 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
712 : TYPE(qs_loc_env_type), POINTER :: qs_loc_env_homo, qs_loc_env_lumo, &
713 : qs_loc_env_mixed
714 : TYPE(qs_rho_type), POINTER :: rho
715 : TYPE(qs_scf_env_type), POINTER :: scf_env
716 : TYPE(qs_subsys_type), POINTER :: subsys
717 : TYPE(rtp_control_type), POINTER :: rtp_control
718 : TYPE(scf_control_type), POINTER :: scf_control
719 : TYPE(section_vals_type), POINTER :: dft_section, input, loc_print_section, &
720 : localize_section, print_key, &
721 : stm_section
722 :
723 12331 : CALL timeset(routineN, handle)
724 :
725 12331 : logger => cp_get_default_logger()
726 12331 : output_unit = cp_logger_get_default_io_unit(logger)
727 :
728 : ! Print out the type of wavefunction to distinguish between SCF and post-SCF
729 12331 : my_do_mp2 = .FALSE.
730 12331 : IF (PRESENT(do_mp2)) my_do_mp2 = do_mp2
731 12331 : IF (PRESENT(wf_type)) THEN
732 328 : IF (output_unit > 0) THEN
733 164 : WRITE (UNIT=output_unit, FMT='(/,(T1,A))') REPEAT("-", 40)
734 164 : WRITE (UNIT=output_unit, FMT='(/,(T3,A,T19,A,T25,A))') "Properties from ", wf_type, " density"
735 164 : WRITE (UNIT=output_unit, FMT='(/,(T1,A))') REPEAT("-", 40)
736 : END IF
737 : END IF
738 :
739 : ! Writes the data that is already available in qs_env
740 12331 : CALL get_qs_env(qs_env, scf_env=scf_env)
741 :
742 12331 : my_localized_wfn = .FALSE.
743 12331 : NULLIFY (admm_env, dft_control, pw_env, auxbas_pw_pool, pw_pools, mos, rho, &
744 12331 : mo_coeff, ks_rmpv, matrix_s, qs_loc_env_homo, qs_loc_env_lumo, scf_control, &
745 12331 : unoccupied_orbs, mo_eigenvalues, unoccupied_evals, &
746 12331 : unoccupied_evals_stm, molecule_set, mo_derivs, &
747 12331 : subsys, particles, input, print_key, kinetic_m, marked_states, &
748 12331 : mixed_evals, qs_loc_env_mixed)
749 12331 : NULLIFY (lumo_ptr, rho_ao)
750 :
751 12331 : has_homo = .FALSE.
752 12331 : has_lumo = .FALSE.
753 12331 : p_loc = .FALSE.
754 12331 : p_loc_homo = .FALSE.
755 12331 : p_loc_lumo = .FALSE.
756 12331 : p_loc_mixed = .FALSE.
757 :
758 12331 : CPASSERT(ASSOCIATED(scf_env))
759 12331 : CPASSERT(ASSOCIATED(qs_env))
760 : ! Here we start with data that needs a postprocessing...
761 : CALL get_qs_env(qs_env, &
762 : dft_control=dft_control, &
763 : molecule_set=molecule_set, &
764 : scf_control=scf_control, &
765 : do_kpoints=do_kpoints, &
766 : input=input, &
767 : subsys=subsys, &
768 : rho=rho, &
769 : pw_env=pw_env, &
770 : particle_set=particle_set, &
771 : atomic_kind_set=atomic_kind_set, &
772 12331 : qs_kind_set=qs_kind_set)
773 12331 : rtp_control => dft_control%rtp_control
774 12331 : CALL qs_subsys_get(subsys, particles=particles)
775 :
776 12331 : CALL qs_rho_get(rho, rho_ao_kp=rho_ao)
777 :
778 12331 : IF (my_do_mp2) THEN
779 : ! Get the HF+MP2 density
780 322 : CALL get_qs_env(qs_env, matrix_p_mp2=matrix_p_mp2)
781 742 : DO ispin = 1, dft_control%nspins
782 742 : CALL dbcsr_add(rho_ao(ispin, 1)%matrix, matrix_p_mp2(ispin)%matrix, 1.0_dp, 1.0_dp)
783 : END DO
784 322 : CALL qs_rho_update_rho(rho, qs_env=qs_env)
785 322 : CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.)
786 : ! In MP2 case update the Hartree potential
787 322 : CALL update_hartree_with_mp2(rho, qs_env)
788 : END IF
789 :
790 12331 : CALL write_available_results(qs_env, scf_env)
791 :
792 : ! **** the kinetic energy
793 12331 : IF (cp_print_key_should_output(logger%iter_info, input, &
794 : "DFT%PRINT%KINETIC_ENERGY") /= 0) THEN
795 80 : CALL get_qs_env(qs_env, kinetic_kp=kinetic_m)
796 80 : CPASSERT(ASSOCIATED(kinetic_m))
797 80 : CPASSERT(ASSOCIATED(kinetic_m(1, 1)%matrix))
798 80 : CALL calculate_ptrace(kinetic_m, rho_ao, e_kin, dft_control%nspins)
799 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%KINETIC_ENERGY", &
800 80 : extension=".Log")
801 80 : IF (unit_nr > 0) THEN
802 40 : WRITE (unit_nr, '(T3,A,T55,F25.14)') "Electronic kinetic energy:", e_kin
803 : END IF
804 : CALL cp_print_key_finished_output(unit_nr, logger, input, &
805 80 : "DFT%PRINT%KINETIC_ENERGY")
806 : END IF
807 :
808 : ! Atomic Charges that require further computation
809 12331 : CALL qs_scf_post_charges(input, logger, qs_env)
810 :
811 : ! Moments of charge distribution
812 12331 : CALL qs_scf_post_moments(input, logger, qs_env, output_unit)
813 :
814 12331 : CALL qs_scf_post_fod(input, logger, qs_env, output_unit)
815 :
816 : ! Determine if we need to computer properties using the localized centers
817 12331 : dft_section => section_vals_get_subs_vals(input, "DFT")
818 12331 : localize_section => section_vals_get_subs_vals(dft_section, "LOCALIZE")
819 12331 : loc_print_section => section_vals_get_subs_vals(localize_section, "PRINT")
820 12331 : CALL section_vals_get(localize_section, explicit=loc_explicit)
821 12331 : CALL section_vals_get(loc_print_section, explicit=loc_print_explicit)
822 :
823 : ! Print_keys controlled by localization
824 12331 : IF (loc_print_explicit) THEN
825 100 : print_key => section_vals_get_subs_vals(loc_print_section, "MOLECULAR_DIPOLES")
826 100 : p_loc = BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)
827 100 : print_key => section_vals_get_subs_vals(loc_print_section, "TOTAL_DIPOLE")
828 100 : p_loc = p_loc .OR. BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)
829 100 : print_key => section_vals_get_subs_vals(loc_print_section, "WANNIER_CENTERS")
830 100 : p_loc = p_loc .OR. BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)
831 100 : print_key => section_vals_get_subs_vals(loc_print_section, "WANNIER_SPREADS")
832 100 : p_loc = p_loc .OR. BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)
833 100 : print_key => section_vals_get_subs_vals(loc_print_section, "WANNIER_CUBES")
834 100 : p_loc = p_loc .OR. BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)
835 100 : print_key => section_vals_get_subs_vals(loc_print_section, "MOLECULAR_STATES")
836 100 : p_loc = p_loc .OR. BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)
837 100 : print_key => section_vals_get_subs_vals(loc_print_section, "MOLECULAR_MOMENTS")
838 100 : p_loc = p_loc .OR. BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)
839 100 : print_key => section_vals_get_subs_vals(loc_print_section, "LOCALIZED_MOMENTS")
840 100 : p_loc = p_loc .OR. BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)
841 100 : print_key => section_vals_get_subs_vals(loc_print_section, "WANNIER_STATES")
842 100 : p_loc = p_loc .OR. BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)
843 : ELSE
844 : p_loc = .FALSE.
845 : END IF
846 12331 : IF (loc_explicit) THEN
847 : p_loc_homo = (section_get_ival(localize_section, "STATES") == do_loc_homo .OR. &
848 100 : section_get_ival(localize_section, "STATES") == do_loc_both) .AND. p_loc
849 : p_loc_lumo = (section_get_ival(localize_section, "STATES") == do_loc_lumo .OR. &
850 100 : section_get_ival(localize_section, "STATES") == do_loc_both) .AND. p_loc
851 100 : p_loc_mixed = (section_get_ival(localize_section, "STATES") == do_loc_mixed) .AND. p_loc
852 100 : CALL section_vals_val_get(localize_section, "LIST_UNOCCUPIED", n_rep_val=n_rep)
853 : ELSE
854 12231 : p_loc_homo = .FALSE.
855 12231 : p_loc_lumo = .FALSE.
856 12231 : p_loc_mixed = .FALSE.
857 12231 : n_rep = 0
858 : END IF
859 :
860 12331 : IF (n_rep == 0 .AND. p_loc_lumo) THEN
861 : CALL cp_abort(__LOCATION__, "No LIST_UNOCCUPIED was specified, "// &
862 0 : "therefore localization of unoccupied states will be skipped!")
863 0 : p_loc_lumo = .FALSE.
864 : END IF
865 :
866 : ! Control for STM
867 12331 : stm_section => section_vals_get_subs_vals(input, "DFT%PRINT%STM")
868 12331 : CALL section_vals_get(stm_section, explicit=do_stm)
869 12331 : nlumo_stm = 0
870 12331 : IF (do_stm) nlumo_stm = section_get_ival(stm_section, "NLUMO")
871 :
872 : ! check for CUBES or openPMD (MOs and WANNIERS)
873 12331 : mo_section = cube_or_openpmd(input, str_mo_cubes, str_mo_openpmd, logger)
874 :
875 12331 : IF (loc_print_explicit) THEN
876 : do_wannier_cubes = BTEST(cp_print_key_should_output(logger%iter_info, loc_print_section, &
877 100 : "WANNIER_CUBES"), cp_p_file)
878 : ELSE
879 : do_wannier_cubes = .FALSE.
880 : END IF
881 12331 : nlumo = section_get_ival(dft_section, mo_section%concat_to_relative("%NLUMO"))
882 12331 : nhomo = section_get_ival(dft_section, mo_section%concat_to_relative("%NHOMO"))
883 :
884 : ! Setup the grids needed to compute a wavefunction given a vector..
885 12331 : IF (((mo_section%do_output .OR. do_wannier_cubes) .AND. (nlumo /= 0 .OR. nhomo /= 0)) .OR. p_loc) THEN
886 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
887 216 : pw_pools=pw_pools)
888 216 : CALL auxbas_pw_pool%create_pw(wf_r)
889 216 : CALL auxbas_pw_pool%create_pw(wf_g)
890 : END IF
891 :
892 12331 : IF (dft_control%restricted) THEN
893 : !For ROKS useful only first term
894 80 : nspins = 1
895 : ELSE
896 12251 : nspins = dft_control%nspins
897 : END IF
898 : !Some info about ROKS
899 12331 : IF (dft_control%restricted .AND. (mo_section%do_output .OR. p_loc_homo)) THEN
900 0 : CALL cp_abort(__LOCATION__, "Unclear how we define MOs / localization in the restricted case ... ")
901 : ! It is possible to obtain Wannier centers for ROKS without rotations for SINGLE OCCUPIED ORBITALS
902 : END IF
903 : ! Makes the MOs eigenstates, computes eigenvalues, write cubes
904 12331 : IF (do_kpoints) THEN
905 692 : CPWARN_IF(mo_section%do_cubes(), warning_cube_kpoint)
906 692 : CPWARN_IF(mo_section%do_openpmd(), warning_openpmd_kpoint)
907 : ELSE
908 : CALL get_qs_env(qs_env, &
909 : mos=mos, &
910 11639 : matrix_ks=ks_rmpv)
911 11639 : IF ((mo_section%do_output .AND. nhomo /= 0) .OR. do_stm) THEN
912 136 : CALL get_qs_env(qs_env, mo_derivs=mo_derivs)
913 136 : IF (dft_control%do_admm) THEN
914 0 : CALL get_qs_env(qs_env, admm_env=admm_env)
915 0 : CALL make_mo_eig(mos, nspins, ks_rmpv, scf_control, mo_derivs, admm_env=admm_env)
916 : ELSE
917 136 : IF (dft_control%hairy_probes) THEN
918 0 : scf_control%smear%do_smear = .FALSE.
919 : CALL make_mo_eig(mos, dft_control%nspins, ks_rmpv, scf_control, mo_derivs, &
920 : hairy_probes=dft_control%hairy_probes, &
921 0 : probe=dft_control%probe)
922 : ELSE
923 136 : CALL make_mo_eig(mos, dft_control%nspins, ks_rmpv, scf_control, mo_derivs)
924 : END IF
925 : END IF
926 292 : DO ispin = 1, dft_control%nspins
927 156 : CALL get_mo_set(mo_set=mos(ispin), eigenvalues=mo_eigenvalues, homo=homo)
928 292 : homo_lumo(ispin, 1) = mo_eigenvalues(homo)
929 : END DO
930 : has_homo = .TRUE.
931 : END IF
932 11639 : IF (mo_section%do_output .AND. nhomo /= 0) THEN
933 278 : DO ispin = 1, nspins
934 : ! Prints the cube files of OCCUPIED ORBITALS
935 : CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, &
936 148 : eigenvalues=mo_eigenvalues, homo=homo, nmo=nmo)
937 : CALL qs_scf_post_occ_cubes(input, dft_section, dft_control, logger, qs_env, &
938 278 : mo_coeff, wf_g, wf_r, particles, homo, ispin, mo_section)
939 : END DO
940 : END IF
941 : END IF
942 :
943 : ! Initialize the localization environment, needed e.g. for wannier functions and molecular states
944 : ! Gets localization info for the occupied orbs
945 : ! - Possibly gets wannier functions
946 : ! - Possibly gets molecular states
947 12331 : IF (p_loc_homo) THEN
948 94 : IF (do_kpoints) THEN
949 0 : CPWARN("Localization not implemented for k-point calculations!")
950 : ELSE IF (dft_control%restricted &
951 : .AND. (section_get_ival(localize_section, "METHOD") /= do_loc_none) &
952 94 : .AND. (section_get_ival(localize_section, "METHOD") /= do_loc_jacobi)) THEN
953 0 : CPABORT("ROKS works only with LOCALIZE METHOD NONE or JACOBI")
954 : ELSE
955 392 : ALLOCATE (occupied_orbs(dft_control%nspins))
956 392 : ALLOCATE (occupied_evals(dft_control%nspins))
957 392 : ALLOCATE (homo_localized(dft_control%nspins))
958 204 : DO ispin = 1, dft_control%nspins
959 : CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, &
960 110 : eigenvalues=mo_eigenvalues)
961 110 : occupied_orbs(ispin) = mo_coeff
962 110 : occupied_evals(ispin)%array => mo_eigenvalues
963 110 : CALL cp_fm_create(homo_localized(ispin), occupied_orbs(ispin)%matrix_struct)
964 204 : CALL cp_fm_to_fm(occupied_orbs(ispin), homo_localized(ispin))
965 : END DO
966 :
967 94 : CALL get_qs_env(qs_env, mo_loc_history=mo_loc_history)
968 94 : do_homo = .TRUE.
969 :
970 752 : ALLOCATE (qs_loc_env_homo)
971 94 : CALL qs_loc_env_create(qs_loc_env_homo)
972 94 : CALL qs_loc_control_init(qs_loc_env_homo, localize_section, do_homo=do_homo)
973 : CALL qs_loc_init(qs_env, qs_loc_env_homo, localize_section, homo_localized, do_homo, &
974 94 : mo_section%do_output, mo_loc_history=mo_loc_history)
975 : CALL get_localization_info(qs_env, qs_loc_env_homo, localize_section, homo_localized, &
976 94 : wf_r, wf_g, particles, occupied_orbs, occupied_evals, marked_states)
977 :
978 : !retain the homo_localized for future use
979 94 : IF (qs_loc_env_homo%localized_wfn_control%use_history) THEN
980 10 : CALL retain_history(mo_loc_history, homo_localized)
981 10 : CALL set_qs_env(qs_env, mo_loc_history=mo_loc_history)
982 : END IF
983 :
984 : !write restart for localization of occupied orbitals
985 : CALL loc_write_restart(qs_loc_env_homo, loc_print_section, mos, &
986 94 : homo_localized, do_homo)
987 94 : CALL cp_fm_release(homo_localized)
988 94 : DEALLOCATE (occupied_orbs)
989 94 : DEALLOCATE (occupied_evals)
990 : ! Print Total Dipole if the localization has been performed
991 188 : IF (qs_loc_env_homo%do_localize) THEN
992 78 : CALL loc_dipole(input, dft_control, qs_loc_env_homo, logger, qs_env)
993 : END IF
994 : END IF
995 : END IF
996 :
997 : ! Gets the lumos, and eigenvalues for the lumos, and localize them if requested
998 12331 : IF (do_kpoints) THEN
999 692 : IF (mo_section%do_output .OR. p_loc_lumo) THEN
1000 : ! nothing at the moment, not implemented
1001 2 : CPWARN("Localization and MO related output not implemented for k-point calculations!")
1002 : END IF
1003 : ELSE
1004 11639 : compute_lumos = mo_section%do_output .AND. nlumo /= 0
1005 11639 : compute_lumos = compute_lumos .OR. p_loc_lumo
1006 :
1007 25680 : DO ispin = 1, dft_control%nspins
1008 14041 : CALL get_mo_set(mo_set=mos(ispin), homo=homo, nmo=nmo)
1009 39673 : compute_lumos = compute_lumos .AND. homo == nmo
1010 : END DO
1011 :
1012 11639 : IF (mo_section%do_output .AND. .NOT. compute_lumos) THEN
1013 :
1014 98 : nlumo = section_get_ival(dft_section, mo_section%concat_to_relative("%NLUMO"))
1015 198 : DO ispin = 1, dft_control%nspins
1016 :
1017 100 : CALL get_mo_set(mo_set=mos(ispin), homo=homo, nmo=nmo, eigenvalues=mo_eigenvalues)
1018 198 : IF (nlumo > nmo - homo) THEN
1019 : ! this case not yet implemented
1020 : ELSE
1021 100 : IF (nlumo == -1) THEN
1022 0 : nlumo = nmo - homo
1023 : END IF
1024 100 : IF (output_unit > 0) WRITE (output_unit, *) " "
1025 100 : IF (output_unit > 0) WRITE (output_unit, *) " Lowest eigenvalues of the unoccupied subspace spin ", ispin
1026 100 : IF (output_unit > 0) WRITE (output_unit, *) "---------------------------------------------"
1027 107 : IF (output_unit > 0) WRITE (output_unit, '(4(1X,1F16.8))') mo_eigenvalues(homo + 1:homo + nlumo)
1028 :
1029 : ! Prints the cube files of UNOCCUPIED ORBITALS
1030 100 : CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff)
1031 : CALL qs_scf_post_unocc_cubes(input, dft_section, dft_control, logger, qs_env, &
1032 100 : mo_coeff, wf_g, wf_r, particles, nlumo, homo, ispin, lumo=homo + 1, mo_section=mo_section)
1033 : END IF
1034 : END DO
1035 :
1036 : END IF
1037 :
1038 11607 : IF (compute_lumos) THEN
1039 32 : check_write = .TRUE.
1040 32 : min_lumos = nlumo
1041 32 : IF (nlumo == 0) check_write = .FALSE.
1042 32 : IF (p_loc_lumo) THEN
1043 6 : do_homo = .FALSE.
1044 48 : ALLOCATE (qs_loc_env_lumo)
1045 6 : CALL qs_loc_env_create(qs_loc_env_lumo)
1046 6 : CALL qs_loc_control_init(qs_loc_env_lumo, localize_section, do_homo=do_homo)
1047 98 : min_lumos = MAX(MAXVAL(qs_loc_env_lumo%localized_wfn_control%loc_states(:, :)), nlumo)
1048 : END IF
1049 :
1050 144 : ALLOCATE (unoccupied_orbs(dft_control%nspins))
1051 144 : ALLOCATE (unoccupied_evals(dft_control%nspins))
1052 32 : CALL make_lumo_gpw(qs_env, scf_env, unoccupied_orbs, unoccupied_evals, min_lumos, nlumos)
1053 32 : lumo_ptr => unoccupied_orbs
1054 80 : DO ispin = 1, dft_control%nspins
1055 48 : has_lumo = .TRUE.
1056 48 : homo_lumo(ispin, 2) = unoccupied_evals(ispin)%array(1)
1057 48 : CALL get_mo_set(mo_set=mos(ispin), homo=homo)
1058 80 : IF (check_write) THEN
1059 48 : IF (p_loc_lumo .AND. nlumo /= -1) nlumos = MIN(nlumo, nlumos)
1060 : ! Prints the cube files of UNOCCUPIED ORBITALS
1061 : CALL qs_scf_post_unocc_cubes(input, dft_section, dft_control, logger, qs_env, &
1062 48 : unoccupied_orbs(ispin), wf_g, wf_r, particles, nlumos, homo, ispin, mo_section=mo_section)
1063 : END IF
1064 : END DO
1065 :
1066 64 : IF (p_loc_lumo) THEN
1067 30 : ALLOCATE (lumo_localized(dft_control%nspins))
1068 18 : DO ispin = 1, dft_control%nspins
1069 12 : CALL cp_fm_create(lumo_localized(ispin), unoccupied_orbs(ispin)%matrix_struct)
1070 18 : CALL cp_fm_to_fm(unoccupied_orbs(ispin), lumo_localized(ispin))
1071 : END DO
1072 : CALL qs_loc_init(qs_env, qs_loc_env_lumo, localize_section, lumo_localized, do_homo, mo_section%do_output, &
1073 6 : evals=unoccupied_evals)
1074 : CALL qs_loc_env_init(qs_loc_env_lumo, qs_loc_env_lumo%localized_wfn_control, qs_env, &
1075 6 : loc_coeff=unoccupied_orbs)
1076 : CALL get_localization_info(qs_env, qs_loc_env_lumo, localize_section, &
1077 : lumo_localized, wf_r, wf_g, particles, &
1078 6 : unoccupied_orbs, unoccupied_evals, marked_states)
1079 : CALL loc_write_restart(qs_loc_env_lumo, loc_print_section, mos, homo_localized, do_homo, &
1080 6 : evals=unoccupied_evals)
1081 6 : lumo_ptr => lumo_localized
1082 : END IF
1083 : END IF
1084 :
1085 32 : IF (has_homo .AND. has_lumo) THEN
1086 32 : IF (output_unit > 0) WRITE (output_unit, *) " "
1087 80 : DO ispin = 1, dft_control%nspins
1088 80 : IF (.NOT. scf_control%smear%do_smear) THEN
1089 48 : gap = homo_lumo(ispin, 2) - homo_lumo(ispin, 1)
1090 48 : IF (output_unit > 0) WRITE (output_unit, '(T2,A,F12.6)') &
1091 24 : "HOMO - LUMO gap [eV] :", gap*evolt
1092 : END IF
1093 : END DO
1094 : END IF
1095 : END IF
1096 :
1097 12331 : IF (p_loc_mixed) THEN
1098 2 : IF (do_kpoints) THEN
1099 0 : CPWARN("Localization not implemented for k-point calculations!")
1100 2 : ELSE IF (dft_control%restricted) THEN
1101 0 : IF (output_unit > 0) WRITE (output_unit, *) &
1102 0 : " Unclear how we define MOs / localization in the restricted case... skipping"
1103 : ELSE
1104 :
1105 8 : ALLOCATE (mixed_orbs(dft_control%nspins))
1106 8 : ALLOCATE (mixed_evals(dft_control%nspins))
1107 8 : ALLOCATE (mixed_localized(dft_control%nspins))
1108 4 : DO ispin = 1, dft_control%nspins
1109 : CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, &
1110 2 : eigenvalues=mo_eigenvalues)
1111 2 : mixed_orbs(ispin) = mo_coeff
1112 2 : mixed_evals(ispin)%array => mo_eigenvalues
1113 2 : CALL cp_fm_create(mixed_localized(ispin), mixed_orbs(ispin)%matrix_struct)
1114 4 : CALL cp_fm_to_fm(mixed_orbs(ispin), mixed_localized(ispin))
1115 : END DO
1116 :
1117 2 : CALL get_qs_env(qs_env, mo_loc_history=mo_loc_history)
1118 2 : do_homo = .FALSE.
1119 2 : do_mixed = .TRUE.
1120 2 : total_zeff_corr = scf_env%sum_zeff_corr
1121 16 : ALLOCATE (qs_loc_env_mixed)
1122 2 : CALL qs_loc_env_create(qs_loc_env_mixed)
1123 2 : CALL qs_loc_control_init(qs_loc_env_mixed, localize_section, do_homo=do_homo, do_mixed=do_mixed)
1124 : CALL qs_loc_init(qs_env, qs_loc_env_mixed, localize_section, mixed_localized, do_homo, &
1125 : mo_section%do_output, mo_loc_history=mo_loc_history, tot_zeff_corr=total_zeff_corr, &
1126 2 : do_mixed=do_mixed)
1127 :
1128 4 : DO ispin = 1, dft_control%nspins
1129 4 : CALL cp_fm_get_info(mixed_localized(ispin), ncol_global=nchk_nmoloc)
1130 : END DO
1131 :
1132 : CALL get_localization_info(qs_env, qs_loc_env_mixed, localize_section, mixed_localized, &
1133 2 : wf_r, wf_g, particles, mixed_orbs, mixed_evals, marked_states)
1134 :
1135 : !retain the homo_localized for future use
1136 2 : IF (qs_loc_env_mixed%localized_wfn_control%use_history) THEN
1137 0 : CALL retain_history(mo_loc_history, mixed_localized)
1138 0 : CALL set_qs_env(qs_env, mo_loc_history=mo_loc_history)
1139 : END IF
1140 :
1141 : !write restart for localization of occupied orbitals
1142 : CALL loc_write_restart(qs_loc_env_mixed, loc_print_section, mos, &
1143 2 : mixed_localized, do_homo, do_mixed=do_mixed)
1144 2 : CALL cp_fm_release(mixed_localized)
1145 2 : DEALLOCATE (mixed_orbs)
1146 4 : DEALLOCATE (mixed_evals)
1147 : END IF
1148 : END IF
1149 :
1150 : ! Deallocate grids needed to compute wavefunctions
1151 12331 : IF (((mo_section%do_output .OR. do_wannier_cubes) .AND. (nlumo /= 0 .OR. nhomo /= 0)) .OR. p_loc) THEN
1152 216 : CALL auxbas_pw_pool%give_back_pw(wf_r)
1153 216 : CALL auxbas_pw_pool%give_back_pw(wf_g)
1154 : END IF
1155 :
1156 : ! Destroy the localization environment
1157 12331 : IF (.NOT. do_kpoints) THEN
1158 11639 : IF (p_loc_homo) THEN
1159 94 : CALL qs_loc_env_release(qs_loc_env_homo)
1160 94 : DEALLOCATE (qs_loc_env_homo)
1161 : END IF
1162 11639 : IF (p_loc_lumo) THEN
1163 6 : CALL qs_loc_env_release(qs_loc_env_lumo)
1164 6 : DEALLOCATE (qs_loc_env_lumo)
1165 : END IF
1166 11639 : IF (p_loc_mixed) THEN
1167 2 : CALL qs_loc_env_release(qs_loc_env_mixed)
1168 2 : DEALLOCATE (qs_loc_env_mixed)
1169 : END IF
1170 : END IF
1171 :
1172 : ! generate a mix of wfns, and write to a restart
1173 12331 : IF (do_kpoints) THEN
1174 : ! nothing at the moment, not implemented
1175 : ELSE
1176 11639 : CALL get_qs_env(qs_env, matrix_s=matrix_s, para_env=para_env)
1177 : CALL wfn_mix(mos, particle_set, dft_section, qs_kind_set, para_env, &
1178 : output_unit, unoccupied_orbs=lumo_ptr, scf_env=scf_env, &
1179 11639 : matrix_s=matrix_s, marked_states=marked_states)
1180 :
1181 11639 : IF (p_loc_lumo) CALL cp_fm_release(lumo_localized)
1182 : END IF
1183 12331 : IF (ASSOCIATED(marked_states)) THEN
1184 16 : DEALLOCATE (marked_states)
1185 : END IF
1186 :
1187 : ! This is just a deallocation for printing MO_CUBES or TDDFPT
1188 12331 : IF (.NOT. do_kpoints) THEN
1189 11639 : IF (compute_lumos) THEN
1190 80 : DO ispin = 1, dft_control%nspins
1191 48 : DEALLOCATE (unoccupied_evals(ispin)%array)
1192 80 : CALL cp_fm_release(unoccupied_orbs(ispin))
1193 : END DO
1194 32 : DEALLOCATE (unoccupied_evals)
1195 32 : DEALLOCATE (unoccupied_orbs)
1196 : END IF
1197 : END IF
1198 :
1199 : !stm images
1200 12331 : IF (do_stm) THEN
1201 6 : IF (do_kpoints) THEN
1202 0 : CPWARN("STM not implemented for k-point calculations!")
1203 : ELSE
1204 6 : NULLIFY (unoccupied_orbs_stm, unoccupied_evals_stm)
1205 6 : IF (nlumo_stm > 0) THEN
1206 8 : ALLOCATE (unoccupied_orbs_stm(dft_control%nspins))
1207 8 : ALLOCATE (unoccupied_evals_stm(dft_control%nspins))
1208 : CALL make_lumo_gpw(qs_env, scf_env, unoccupied_orbs_stm, unoccupied_evals_stm, &
1209 2 : nlumo_stm, nlumos)
1210 : END IF
1211 :
1212 : CALL th_stm_image(qs_env, stm_section, particles, unoccupied_orbs_stm, &
1213 6 : unoccupied_evals_stm)
1214 :
1215 6 : IF (nlumo_stm > 0) THEN
1216 4 : DO ispin = 1, dft_control%nspins
1217 4 : DEALLOCATE (unoccupied_evals_stm(ispin)%array)
1218 : END DO
1219 2 : DEALLOCATE (unoccupied_evals_stm)
1220 2 : CALL cp_fm_release(unoccupied_orbs_stm)
1221 : END IF
1222 : END IF
1223 : END IF
1224 :
1225 : ! Print coherent X-ray diffraction spectrum
1226 12331 : CALL qs_scf_post_xray(input, dft_section, logger, qs_env, output_unit)
1227 :
1228 : ! Calculation of Electric Field Gradients
1229 12331 : CALL qs_scf_post_efg(input, logger, qs_env)
1230 :
1231 : ! Calculation of ET
1232 12331 : CALL qs_scf_post_et(input, qs_env, dft_control)
1233 :
1234 : ! Calculation of EPR Hyperfine Coupling Tensors
1235 12331 : CALL qs_scf_post_epr(input, logger, qs_env)
1236 :
1237 : ! Calculation of properties needed for BASIS_MOLOPT optimizations
1238 12331 : CALL qs_scf_post_molopt(input, logger, qs_env)
1239 :
1240 : ! Calculate ELF
1241 12331 : CALL qs_scf_post_elf(input, logger, qs_env)
1242 :
1243 : ! Use Wannier90 interface
1244 12331 : CALL wannier90_interface(input, logger, qs_env)
1245 :
1246 12331 : IF (my_do_mp2) THEN
1247 : ! Get everything back
1248 742 : DO ispin = 1, dft_control%nspins
1249 742 : CALL dbcsr_add(rho_ao(ispin, 1)%matrix, matrix_p_mp2(ispin)%matrix, 1.0_dp, -1.0_dp)
1250 : END DO
1251 322 : CALL qs_rho_update_rho(rho, qs_env=qs_env)
1252 322 : CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.)
1253 : END IF
1254 :
1255 12331 : CALL cp_openpmd_close_iterations()
1256 :
1257 12331 : CALL timestop(handle)
1258 :
1259 24662 : END SUBROUTINE scf_post_calculation_gpw
1260 :
1261 : ! **************************************************************************************************
1262 : !> \brief Gets the LUMOs and their eigenvalues for all spin channels.
1263 : !> \param qs_env ...
1264 : !> \param scf_env ...
1265 : !> \param unoccupied_orbs ...
1266 : !> \param unoccupied_evals ...
1267 : !> \param nlumo ...
1268 : !> \param nlumos ...
1269 : ! **************************************************************************************************
1270 36 : SUBROUTINE make_lumo_gpw(qs_env, scf_env, unoccupied_orbs, unoccupied_evals, nlumo, nlumos)
1271 :
1272 : TYPE(qs_environment_type), POINTER :: qs_env
1273 : TYPE(qs_scf_env_type), POINTER :: scf_env
1274 : TYPE(cp_fm_type), DIMENSION(:), INTENT(INOUT) :: unoccupied_orbs
1275 : TYPE(cp_1d_r_p_type), DIMENSION(:), POINTER :: unoccupied_evals
1276 : INTEGER, INTENT(IN) :: nlumo
1277 : INTEGER, INTENT(OUT) :: nlumos
1278 :
1279 : CHARACTER(len=*), PARAMETER :: routineN = 'make_lumo_gpw'
1280 :
1281 : INTEGER :: handle, homo, ispin, n, nao, nmo, &
1282 : output_unit
1283 : TYPE(admm_type), POINTER :: admm_env
1284 : TYPE(cp_blacs_env_type), POINTER :: blacs_env
1285 : TYPE(cp_fm_struct_type), POINTER :: fm_struct_tmp
1286 : TYPE(cp_fm_type), POINTER :: mo_coeff
1287 : TYPE(cp_logger_type), POINTER :: logger
1288 36 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_rmpv, matrix_s
1289 : TYPE(dft_control_type), POINTER :: dft_control
1290 36 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
1291 : TYPE(mp_para_env_type), POINTER :: para_env
1292 : TYPE(preconditioner_type), POINTER :: local_preconditioner
1293 : TYPE(scf_control_type), POINTER :: scf_control
1294 :
1295 36 : CALL timeset(routineN, handle)
1296 :
1297 36 : NULLIFY (ks_rmpv, matrix_s, scf_control, dft_control, admm_env, para_env, blacs_env, mos)
1298 : CALL get_qs_env(qs_env, &
1299 : matrix_ks=ks_rmpv, &
1300 : matrix_s=matrix_s, &
1301 : scf_control=scf_control, &
1302 : dft_control=dft_control, &
1303 : admm_env=admm_env, &
1304 : para_env=para_env, &
1305 : blacs_env=blacs_env, &
1306 36 : mos=mos)
1307 :
1308 36 : logger => cp_get_default_logger()
1309 36 : output_unit = cp_logger_get_default_io_unit(logger)
1310 :
1311 88 : DO ispin = 1, dft_control%nspins
1312 52 : NULLIFY (unoccupied_evals(ispin)%array)
1313 52 : IF (output_unit > 0) WRITE (output_unit, *) " "
1314 52 : IF (output_unit > 0) WRITE (output_unit, *) &
1315 26 : " Using OT eigensolver for additional unoccupied orbitals spin ", ispin
1316 52 : IF (output_unit > 0) WRITE (output_unit, *) &
1317 26 : " Lowest Eigenvalues of the unoccupied subspace spin ", ispin
1318 52 : IF (output_unit > 0) WRITE (output_unit, FMT='(1X,A)') "-----------------------------------------------------"
1319 52 : CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, homo=homo, nao=nao, nmo=nmo)
1320 52 : CALL cp_fm_get_info(mo_coeff, nrow_global=n)
1321 52 : nlumos = MAX(1, MIN(nlumo, nao - nmo))
1322 52 : IF (nlumo == -1) nlumos = nao - nmo
1323 156 : ALLOCATE (unoccupied_evals(ispin)%array(nlumos))
1324 : CALL cp_fm_struct_create(fm_struct_tmp, para_env=para_env, context=blacs_env, &
1325 52 : nrow_global=n, ncol_global=nlumos)
1326 52 : CALL cp_fm_create(unoccupied_orbs(ispin), fm_struct_tmp, name="lumos")
1327 52 : CALL cp_fm_struct_release(fm_struct_tmp)
1328 52 : CALL cp_fm_init_random(unoccupied_orbs(ispin), nlumos)
1329 :
1330 : ! FULL_ALL has column-dependent occupied-state weights and cannot be reused here.
1331 52 : NULLIFY (local_preconditioner)
1332 52 : IF (ASSOCIATED(scf_env)) THEN
1333 52 : IF (ASSOCIATED(scf_env%ot_preconditioner)) THEN
1334 28 : local_preconditioner => scf_env%ot_preconditioner(1)%preconditioner
1335 28 : IF (local_preconditioner%in_use == ot_precond_full_all .OR. &
1336 : local_preconditioner%in_use == ot_precond_full_all_covariant) THEN
1337 4 : NULLIFY (local_preconditioner)
1338 : END IF
1339 : END IF
1340 : END IF
1341 :
1342 : ! If we do ADMM, we add have to modify the Kohn-Sham matrix
1343 52 : IF (dft_control%do_admm) THEN
1344 0 : CALL admm_correct_for_eigenvalues(ispin, admm_env, ks_rmpv(ispin)%matrix)
1345 : END IF
1346 :
1347 : CALL ot_eigensolver(matrix_h=ks_rmpv(ispin)%matrix, matrix_s=matrix_s(1)%matrix, &
1348 : matrix_c_fm=unoccupied_orbs(ispin), &
1349 : matrix_orthogonal_space_fm=mo_coeff, &
1350 : eps_gradient=scf_control%eps_lumos, &
1351 : preconditioner=local_preconditioner, &
1352 : iter_max=scf_control%max_iter_lumos, &
1353 52 : size_ortho_space=nmo)
1354 :
1355 : CALL calculate_subspace_eigenvalues(unoccupied_orbs(ispin), ks_rmpv(ispin)%matrix, &
1356 : unoccupied_evals(ispin)%array, scr=output_unit, &
1357 52 : ionode=output_unit > 0)
1358 :
1359 : ! If we do ADMM, we restore the original Kohn-Sham matrix
1360 140 : IF (dft_control%do_admm) THEN
1361 0 : CALL admm_uncorrect_for_eigenvalues(ispin, admm_env, ks_rmpv(ispin)%matrix)
1362 : END IF
1363 :
1364 : END DO
1365 :
1366 36 : CALL timestop(handle)
1367 :
1368 36 : END SUBROUTINE make_lumo_gpw
1369 :
1370 : ! **************************************************************************************************
1371 : !> \brief Computes and Prints Atomic Charges with several methods
1372 : !> \param input ...
1373 : !> \param logger ...
1374 : !> \param qs_env the qs_env in which the qs_env lives
1375 : ! **************************************************************************************************
1376 12331 : SUBROUTINE qs_scf_post_charges(input, logger, qs_env)
1377 : TYPE(section_vals_type), POINTER :: input
1378 : TYPE(cp_logger_type), POINTER :: logger
1379 : TYPE(qs_environment_type), POINTER :: qs_env
1380 :
1381 : CHARACTER(len=*), PARAMETER :: routineN = 'qs_scf_post_charges'
1382 :
1383 : INTEGER :: handle, print_level, unit_nr
1384 : LOGICAL :: do_kpoints, print_it
1385 : TYPE(section_vals_type), POINTER :: density_fit_section, print_key
1386 :
1387 12331 : CALL timeset(routineN, handle)
1388 :
1389 12331 : CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints)
1390 :
1391 : ! Mulliken charges require no further computation and are printed from write_mo_free_results
1392 :
1393 : ! Compute the Lowdin charges
1394 12331 : print_key => section_vals_get_subs_vals(input, "DFT%PRINT%LOWDIN")
1395 12331 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
1396 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%LOWDIN", extension=".lowdin", &
1397 92 : log_filename=.FALSE.)
1398 92 : print_level = 1
1399 92 : CALL section_vals_val_get(print_key, "PRINT_GOP", l_val=print_it)
1400 92 : IF (print_it) print_level = 2
1401 92 : CALL section_vals_val_get(print_key, "PRINT_ALL", l_val=print_it)
1402 92 : IF (print_it) print_level = 3
1403 92 : CALL lowdin_population_analysis(qs_env, unit_nr, print_level)
1404 92 : CALL cp_print_key_finished_output(unit_nr, logger, input, "DFT%PRINT%LOWDIN")
1405 : END IF
1406 :
1407 : ! Compute the RESP charges
1408 12331 : CALL resp_fit(qs_env)
1409 :
1410 : ! Compute the Density Derived Atomic Point charges with the Bloechl scheme
1411 12331 : print_key => section_vals_get_subs_vals(input, "PROPERTIES%FIT_CHARGE")
1412 12331 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
1413 : unit_nr = cp_print_key_unit_nr(logger, input, "PROPERTIES%FIT_CHARGE", extension=".Fitcharge", &
1414 102 : log_filename=.FALSE.)
1415 102 : density_fit_section => section_vals_get_subs_vals(input, "DFT%DENSITY_FITTING")
1416 102 : CALL get_ddapc(qs_env, .FALSE., density_fit_section, iwc=unit_nr)
1417 102 : CALL cp_print_key_finished_output(unit_nr, logger, input, "PROPERTIES%FIT_CHARGE")
1418 : END IF
1419 :
1420 12331 : CALL timestop(handle)
1421 :
1422 12331 : END SUBROUTINE qs_scf_post_charges
1423 :
1424 : ! **************************************************************************************************
1425 : !> \brief Computes and prints the Cube Files for MO
1426 : !> \param input ...
1427 : !> \param dft_section ...
1428 : !> \param dft_control ...
1429 : !> \param logger ...
1430 : !> \param qs_env the qs_env in which the qs_env lives
1431 : !> \param mo_coeff ...
1432 : !> \param wf_g ...
1433 : !> \param wf_r ...
1434 : !> \param particles ...
1435 : !> \param homo ...
1436 : !> \param ispin ...
1437 : !> \param mo_section ...
1438 : ! **************************************************************************************************
1439 148 : SUBROUTINE qs_scf_post_occ_cubes(input, dft_section, dft_control, logger, qs_env, &
1440 : mo_coeff, wf_g, wf_r, particles, homo, ispin, mo_section)
1441 : TYPE(section_vals_type), POINTER :: input, dft_section
1442 : TYPE(dft_control_type), POINTER :: dft_control
1443 : TYPE(cp_logger_type), POINTER :: logger
1444 : TYPE(qs_environment_type), POINTER :: qs_env
1445 : TYPE(cp_fm_type), INTENT(IN) :: mo_coeff
1446 : TYPE(pw_c1d_gs_type), INTENT(INOUT) :: wf_g
1447 : TYPE(pw_r3d_rs_type), INTENT(INOUT) :: wf_r
1448 : TYPE(particle_list_type), POINTER :: particles
1449 : INTEGER, INTENT(IN) :: homo, ispin
1450 : TYPE(cp_section_key) :: mo_section
1451 :
1452 : CHARACTER(len=*), PARAMETER :: routineN = 'qs_scf_post_occ_cubes'
1453 :
1454 : CHARACTER(LEN=default_path_length) :: filename, my_pos_cube, title
1455 : INTEGER :: handle, i, ir, ivector, n_rep, nhomo, &
1456 : nlist, unit_nr
1457 148 : INTEGER, DIMENSION(:), POINTER :: list, list_index
1458 : LOGICAL :: append_cube, mpi_io
1459 148 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: zcharge
1460 148 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1461 : TYPE(cell_type), POINTER :: cell
1462 148 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1463 : TYPE(pw_env_type), POINTER :: pw_env
1464 148 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1465 :
1466 148 : CALL timeset(routineN, handle)
1467 :
1468 : #ifndef __OPENPMD
1469 : ! Error should usually be caught earlier as PRINT%MO_OPENPMD is not added to the input section
1470 : ! if openPMD is not activated
1471 148 : CPASSERT(mo_section%grid_output /= grid_output_openpmd)
1472 : #endif
1473 :
1474 148 : NULLIFY (list_index)
1475 :
1476 : IF (BTEST(cp_print_key_should_output(logger%iter_info, dft_section, mo_section%relative_section_key) &
1477 148 : , cp_p_file) .AND. section_get_lval(dft_section, mo_section%concat_to_relative(section_key_do_write(mo_section%grid_output)))) THEN
1478 110 : CALL get_effective_core_charges(qs_env, zcharge)
1479 110 : nhomo = section_get_ival(dft_section, mo_section%concat_to_relative("%NHOMO"))
1480 : ! For openPMD, refer to access modes instead of APPEND key
1481 110 : IF (mo_section%grid_output == grid_output_cubes) THEN
1482 110 : append_cube = section_get_lval(dft_section, mo_section%concat_to_relative("%APPEND"))
1483 : END IF
1484 110 : my_pos_cube = "REWIND"
1485 110 : IF (append_cube) THEN
1486 0 : my_pos_cube = "APPEND"
1487 : END IF
1488 110 : CALL section_vals_val_get(dft_section, mo_section%concat_to_relative("%HOMO_LIST"), n_rep_val=n_rep)
1489 110 : IF (n_rep > 0) THEN ! write the cubes of the list
1490 0 : nlist = 0
1491 0 : DO ir = 1, n_rep
1492 0 : NULLIFY (list)
1493 : CALL section_vals_val_get(dft_section, mo_section%concat_to_relative("%HOMO_LIST"), i_rep_val=ir, &
1494 0 : i_vals=list)
1495 0 : IF (ASSOCIATED(list)) THEN
1496 0 : CALL reallocate(list_index, 1, nlist + SIZE(list))
1497 0 : DO i = 1, SIZE(list)
1498 0 : list_index(i + nlist) = list(i)
1499 : END DO
1500 0 : nlist = nlist + SIZE(list)
1501 : END IF
1502 : END DO
1503 : ELSE
1504 :
1505 110 : IF (nhomo == -1) nhomo = homo
1506 110 : nlist = homo - MAX(1, homo - nhomo + 1) + 1
1507 330 : ALLOCATE (list_index(nlist))
1508 224 : DO i = 1, nlist
1509 224 : list_index(i) = MAX(1, homo - nhomo + 1) + i - 1
1510 : END DO
1511 : END IF
1512 224 : DO i = 1, nlist
1513 114 : ivector = list_index(i)
1514 : CALL get_qs_env(qs_env=qs_env, &
1515 : atomic_kind_set=atomic_kind_set, &
1516 : qs_kind_set=qs_kind_set, &
1517 : cell=cell, &
1518 : particle_set=particle_set, &
1519 114 : pw_env=pw_env)
1520 : CALL calculate_wavefunction(mo_coeff, ivector, wf_r, wf_g, atomic_kind_set, qs_kind_set, &
1521 114 : cell, dft_control, particle_set, pw_env)
1522 114 : WRITE (filename, '(a4,I5.5,a1,I1.1)') "WFN_", ivector, "_", ispin
1523 114 : mpi_io = .TRUE.
1524 :
1525 : unit_nr = mo_section%print_key_unit_nr( &
1526 : logger, &
1527 : input, &
1528 : mo_section%absolute_section_key, &
1529 : extension=".cube", &
1530 : middle_name=TRIM(filename), &
1531 : file_position=my_pos_cube, &
1532 : log_filename=.FALSE., &
1533 : mpi_io=mpi_io, &
1534 : openpmd_basename="dft-mo", &
1535 : openpmd_unit_dimension=openpmd_unit_dimension_wavefunction, &
1536 : openpmd_unit_si=openpmd_unit_si_wavefunction, &
1537 114 : sim_time=qs_env%sim_time)
1538 114 : WRITE (title, *) "WAVEFUNCTION ", ivector, " spin ", ispin, " i.e. HOMO - ", ivector - homo
1539 : CALL mo_section%write_pw(wf_r, unit_nr, title, particles=particles, zeff=zcharge, &
1540 : stride=section_get_ivals(dft_section, mo_section%concat_to_relative("%STRIDE")), &
1541 : max_file_size_mb=section_get_rval(dft_section, "PRINT%MO_CUBES%MAX_FILE_SIZE_MB"), &
1542 114 : mpi_io=mpi_io)
1543 224 : CALL mo_section%print_key_finished_output(unit_nr, logger, input, mo_section%absolute_section_key, mpi_io=mpi_io)
1544 : END DO
1545 110 : IF (ASSOCIATED(list_index)) DEALLOCATE (list_index)
1546 258 : DEALLOCATE (zcharge)
1547 : END IF
1548 :
1549 148 : CALL timestop(handle)
1550 :
1551 296 : END SUBROUTINE qs_scf_post_occ_cubes
1552 :
1553 : ! **************************************************************************************************
1554 : !> \brief Computes and prints the Cube Files for MO
1555 : !> \param input ...
1556 : !> \param dft_section ...
1557 : !> \param dft_control ...
1558 : !> \param logger ...
1559 : !> \param qs_env the qs_env in which the qs_env lives
1560 : !> \param unoccupied_orbs ...
1561 : !> \param wf_g ...
1562 : !> \param wf_r ...
1563 : !> \param particles ...
1564 : !> \param nlumos ...
1565 : !> \param homo ...
1566 : !> \param ispin ...
1567 : !> \param lumo ...
1568 : !> \param mo_section ...
1569 : ! **************************************************************************************************
1570 148 : SUBROUTINE qs_scf_post_unocc_cubes(input, dft_section, dft_control, logger, qs_env, &
1571 : unoccupied_orbs, wf_g, wf_r, particles, nlumos, homo, ispin, lumo, mo_section)
1572 :
1573 : TYPE(section_vals_type), POINTER :: input, dft_section
1574 : TYPE(dft_control_type), POINTER :: dft_control
1575 : TYPE(cp_logger_type), POINTER :: logger
1576 : TYPE(qs_environment_type), POINTER :: qs_env
1577 : TYPE(cp_fm_type), INTENT(IN) :: unoccupied_orbs
1578 : TYPE(pw_c1d_gs_type), INTENT(INOUT) :: wf_g
1579 : TYPE(pw_r3d_rs_type), INTENT(INOUT) :: wf_r
1580 : TYPE(particle_list_type), POINTER :: particles
1581 : INTEGER, INTENT(IN) :: nlumos, homo, ispin
1582 : INTEGER, INTENT(IN), OPTIONAL :: lumo
1583 : TYPE(cp_section_key) :: mo_section
1584 :
1585 : CHARACTER(len=*), PARAMETER :: routineN = 'qs_scf_post_unocc_cubes'
1586 :
1587 : CHARACTER(LEN=default_path_length) :: filename, my_pos_cube, title
1588 : INTEGER :: handle, ifirst, index_mo, ivector, &
1589 : unit_nr
1590 : LOGICAL :: append_cube, mpi_io
1591 148 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: zcharge
1592 148 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1593 : TYPE(cell_type), POINTER :: cell
1594 148 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1595 : TYPE(pw_env_type), POINTER :: pw_env
1596 148 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1597 :
1598 148 : CALL timeset(routineN, handle)
1599 :
1600 : #ifndef __OPENPMD
1601 : ! Error should usually be caught earlier as PRINT%MO_OPENPMD is not added to the input section
1602 : ! if openPMD is not activated
1603 148 : CPASSERT(mo_section%grid_output /= grid_output_openpmd)
1604 : #endif
1605 :
1606 : IF (BTEST(cp_print_key_should_output(logger%iter_info, dft_section, mo_section%relative_section_key), cp_p_file) &
1607 148 : .AND. section_get_lval(dft_section, mo_section%concat_to_relative(section_key_do_write(mo_section%grid_output)))) THEN
1608 110 : CALL get_effective_core_charges(qs_env, zcharge)
1609 110 : NULLIFY (qs_kind_set, particle_set, pw_env, cell)
1610 : ! For openPMD, refer to access modes instead of APPEND key
1611 110 : IF (mo_section%grid_output == grid_output_cubes) THEN
1612 110 : append_cube = section_get_lval(dft_section, mo_section%concat_to_relative("%APPEND"))
1613 : END IF
1614 110 : my_pos_cube = "REWIND"
1615 110 : IF (append_cube) THEN
1616 0 : my_pos_cube = "APPEND"
1617 : END IF
1618 110 : ifirst = 1
1619 110 : IF (PRESENT(lumo)) ifirst = lumo
1620 254 : DO ivector = ifirst, ifirst + nlumos - 1
1621 : CALL get_qs_env(qs_env=qs_env, &
1622 : atomic_kind_set=atomic_kind_set, &
1623 : qs_kind_set=qs_kind_set, &
1624 : cell=cell, &
1625 : particle_set=particle_set, &
1626 144 : pw_env=pw_env)
1627 : CALL calculate_wavefunction(unoccupied_orbs, ivector, wf_r, wf_g, atomic_kind_set, &
1628 144 : qs_kind_set, cell, dft_control, particle_set, pw_env)
1629 :
1630 144 : IF (ifirst == 1) THEN
1631 130 : index_mo = homo + ivector
1632 : ELSE
1633 14 : index_mo = ivector
1634 : END IF
1635 144 : WRITE (filename, '(a4,I5.5,a1,I1.1)') "WFN_", index_mo, "_", ispin
1636 144 : mpi_io = .TRUE.
1637 :
1638 : unit_nr = mo_section%print_key_unit_nr( &
1639 : logger, &
1640 : input, &
1641 : mo_section%absolute_section_key, &
1642 : extension=".cube", &
1643 : middle_name=TRIM(filename), &
1644 : file_position=my_pos_cube, &
1645 : log_filename=.FALSE., &
1646 : mpi_io=mpi_io, &
1647 : openpmd_basename="dft-mo", &
1648 : openpmd_unit_dimension=openpmd_unit_dimension_wavefunction, &
1649 : openpmd_unit_si=openpmd_unit_si_wavefunction, &
1650 144 : sim_time=qs_env%sim_time)
1651 144 : WRITE (title, *) "WAVEFUNCTION ", index_mo, " spin ", ispin, " i.e. LUMO + ", ifirst + ivector - 2
1652 : CALL mo_section%write_pw(wf_r, unit_nr, title, particles=particles, zeff=zcharge, &
1653 : stride=section_get_ivals(dft_section, mo_section%concat_to_relative("%STRIDE")), &
1654 : max_file_size_mb=section_get_rval(dft_section, "PRINT%MO_CUBES%MAX_FILE_SIZE_MB"), &
1655 144 : mpi_io=mpi_io)
1656 254 : CALL mo_section%print_key_finished_output(unit_nr, logger, input, mo_section%absolute_section_key, mpi_io=mpi_io)
1657 :
1658 : END DO
1659 258 : DEALLOCATE (zcharge)
1660 : END IF
1661 :
1662 148 : CALL timestop(handle)
1663 :
1664 296 : END SUBROUTINE qs_scf_post_unocc_cubes
1665 :
1666 : ! **************************************************************************************************
1667 : !> \brief Computes and prints electric moments
1668 : !> \param input ...
1669 : !> \param logger ...
1670 : !> \param qs_env the qs_env in which the qs_env lives
1671 : !> \param output_unit ...
1672 : ! **************************************************************************************************
1673 13635 : SUBROUTINE qs_scf_post_moments(input, logger, qs_env, output_unit)
1674 : TYPE(section_vals_type), POINTER :: input
1675 : TYPE(cp_logger_type), POINTER :: logger
1676 : TYPE(qs_environment_type), POINTER :: qs_env
1677 : INTEGER, INTENT(IN) :: output_unit
1678 :
1679 : CHARACTER(len=*), PARAMETER :: routineN = 'qs_scf_post_moments'
1680 :
1681 : CHARACTER(LEN=default_path_length) :: filename
1682 : INTEGER :: handle, max_nmo, maxmom, moments_format, &
1683 : moments_unit_nr, reference, unit_nr
1684 : LOGICAL :: com_nl, do_kg, do_kpoints, magnetic, &
1685 : new_file, periodic, second_ref_point, &
1686 : vel_reprs
1687 13635 : REAL(KIND=dp), DIMENSION(:), POINTER :: ref_point
1688 : TYPE(section_vals_type), POINTER :: print_key
1689 :
1690 13635 : CALL timeset(routineN, handle)
1691 :
1692 : print_key => section_vals_get_subs_vals(section_vals=input, &
1693 13635 : subsection_name="DFT%PRINT%MOMENTS")
1694 :
1695 13635 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
1696 :
1697 : maxmom = section_get_ival(section_vals=input, &
1698 1570 : keyword_name="DFT%PRINT%MOMENTS%MAX_MOMENT")
1699 : moments_format = section_get_ival(section_vals=input, &
1700 1570 : keyword_name="DFT%PRINT%MOMENTS%FORMAT")
1701 : periodic = section_get_lval(section_vals=input, &
1702 1570 : keyword_name="DFT%PRINT%MOMENTS%PERIODIC")
1703 : reference = section_get_ival(section_vals=input, &
1704 1570 : keyword_name="DFT%PRINT%MOMENTS%REFERENCE")
1705 : magnetic = section_get_lval(section_vals=input, &
1706 1570 : keyword_name="DFT%PRINT%MOMENTS%MAGNETIC")
1707 : vel_reprs = section_get_lval(section_vals=input, &
1708 1570 : keyword_name="DFT%PRINT%MOMENTS%VEL_REPRS")
1709 : com_nl = section_get_lval(section_vals=input, &
1710 1570 : keyword_name="DFT%PRINT%MOMENTS%COM_NL")
1711 : second_ref_point = section_get_lval(section_vals=input, &
1712 1570 : keyword_name="DFT%PRINT%MOMENTS%SECOND_REFERENCE_POINT")
1713 : do_kg = section_get_lval(section_vals=input, &
1714 1570 : keyword_name="DFT%PRINT%MOMENTS%KG")
1715 : max_nmo = section_get_ival(section_vals=input, &
1716 1570 : keyword_name="DFT%PRINT%MOMENTS%MAX_NMO")
1717 :
1718 1570 : NULLIFY (ref_point)
1719 1570 : CALL section_vals_val_get(input, "DFT%PRINT%MOMENTS%REF_POINT", r_vals=ref_point)
1720 : unit_nr = cp_print_key_unit_nr(logger=logger, basis_section=input, &
1721 : print_key_path="DFT%PRINT%MOMENTS", extension=".dat", &
1722 : middle_name="moments", log_filename=.FALSE., &
1723 1570 : is_new_file=new_file)
1724 :
1725 1570 : IF (output_unit > 0) THEN
1726 795 : IF (unit_nr /= output_unit) THEN
1727 49 : INQUIRE (UNIT=unit_nr, NAME=filename)
1728 : WRITE (UNIT=output_unit, FMT="(/,T2,A,2(/,T3,A),/)") &
1729 49 : "MOMENTS", "The electric/magnetic moments are written to file:", &
1730 98 : TRIM(filename)
1731 746 : ELSE IF (moments_format /= moments_format_trajectory) THEN
1732 743 : WRITE (UNIT=output_unit, FMT="(/,T2,A)") "ELECTRIC/MAGNETIC MOMENTS"
1733 : END IF
1734 : END IF
1735 :
1736 1570 : CALL get_qs_env(qs_env, do_kpoints=do_kpoints)
1737 :
1738 1570 : IF (moments_format == moments_format_trajectory) THEN
1739 6 : IF (do_kpoints) THEN
1740 0 : CPABORT("MOMENTS FORMAT TRAJECTORY is not available for k-point calculations.")
1741 : END IF
1742 6 : IF (maxmom /= 1) CPABORT("MOMENTS FORMAT TRAJECTORY requires MAX_MOMENT 1.")
1743 6 : IF (magnetic) CPABORT("MOMENTS FORMAT TRAJECTORY does not support MAGNETIC moments.")
1744 6 : IF (vel_reprs) CPABORT("MOMENTS FORMAT TRAJECTORY does not support VEL_REPRS.")
1745 6 : IF (do_kg) CPABORT("MOMENTS FORMAT TRAJECTORY does not support KG moments.")
1746 6 : moments_unit_nr = -1
1747 : ELSE
1748 1564 : moments_unit_nr = unit_nr
1749 : END IF
1750 :
1751 1570 : IF (do_kpoints) THEN
1752 10 : CALL qs_moment_kpoints(qs_env, maxmom, reference, ref_point, max_nmo, moments_unit_nr)
1753 : ELSE
1754 1560 : IF (periodic) THEN
1755 478 : CALL qs_moment_berry_phase(qs_env, magnetic, maxmom, reference, ref_point, moments_unit_nr)
1756 : ELSE
1757 1082 : CALL qs_moment_locop(qs_env, magnetic, maxmom, reference, ref_point, moments_unit_nr, vel_reprs, com_nl)
1758 : END IF
1759 1560 : IF (do_kg) THEN
1760 0 : CALL calculate_kg_moments(qs_env, moments_unit_nr, maxmom, magnetic, vel_reprs, com_nl)
1761 : END IF
1762 : END IF
1763 1570 : IF (moments_format == moments_format_trajectory) THEN
1764 6 : CALL write_moments_trajectory(unit_nr, logger, qs_env, periodic, new_file, "MOMENTS|")
1765 : END IF
1766 :
1767 : CALL cp_print_key_finished_output(unit_nr=unit_nr, logger=logger, &
1768 1570 : basis_section=input, print_key_path="DFT%PRINT%MOMENTS")
1769 :
1770 1570 : IF (second_ref_point) THEN
1771 : reference = section_get_ival(section_vals=input, &
1772 0 : keyword_name="DFT%PRINT%MOMENTS%REFERENCE_2")
1773 :
1774 0 : NULLIFY (ref_point)
1775 0 : CALL section_vals_val_get(input, "DFT%PRINT%MOMENTS%REF_POINT_2", r_vals=ref_point)
1776 : unit_nr = cp_print_key_unit_nr(logger=logger, basis_section=input, &
1777 : print_key_path="DFT%PRINT%MOMENTS", extension=".dat", &
1778 : middle_name="moments_refpoint_2", log_filename=.FALSE., &
1779 0 : is_new_file=new_file)
1780 :
1781 0 : IF (output_unit > 0) THEN
1782 0 : IF (unit_nr /= output_unit) THEN
1783 0 : INQUIRE (UNIT=unit_nr, NAME=filename)
1784 : WRITE (UNIT=output_unit, FMT="(/,T2,A,2(/,T3,A),/)") &
1785 0 : "MOMENTS", "The electric/magnetic moments for the second reference point are written to file:", &
1786 0 : TRIM(filename)
1787 0 : ELSE IF (moments_format /= moments_format_trajectory) THEN
1788 0 : WRITE (UNIT=output_unit, FMT="(/,T2,A)") "ELECTRIC/MAGNETIC MOMENTS"
1789 : END IF
1790 : END IF
1791 0 : IF (moments_format /= moments_format_trajectory) moments_unit_nr = unit_nr
1792 0 : IF (do_kpoints) THEN
1793 0 : CALL qs_moment_kpoints(qs_env, maxmom, reference, ref_point, max_nmo, moments_unit_nr)
1794 : ELSE
1795 0 : IF (periodic) THEN
1796 0 : CALL qs_moment_berry_phase(qs_env, magnetic, maxmom, reference, ref_point, moments_unit_nr)
1797 : ELSE
1798 : CALL qs_moment_locop(qs_env, magnetic, maxmom, reference, ref_point, &
1799 0 : moments_unit_nr, vel_reprs, com_nl)
1800 : END IF
1801 : END IF
1802 0 : IF (moments_format == moments_format_trajectory) THEN
1803 0 : CALL write_moments_trajectory(unit_nr, logger, qs_env, periodic, new_file, "MOMENTS_REF2|")
1804 : END IF
1805 : CALL cp_print_key_finished_output(unit_nr=unit_nr, logger=logger, &
1806 0 : basis_section=input, print_key_path="DFT%PRINT%MOMENTS")
1807 : END IF
1808 :
1809 : END IF
1810 :
1811 13635 : CALL timestop(handle)
1812 :
1813 13635 : END SUBROUTINE qs_scf_post_moments
1814 :
1815 : ! **************************************************************************************************
1816 : !> \brief Writes one machine-readable electric-dipole record for the current iteration.
1817 : !> \param unit_nr output unit
1818 : !> \param logger logger carrying the current iteration levels
1819 : !> \param qs_env quantum environment containing the dipole result and cell
1820 : !> \param periodic whether the Berry-phase operator was used
1821 : !> \param new_file whether the output file has just been created
1822 : !> \param label record label
1823 : ! **************************************************************************************************
1824 6 : SUBROUTINE write_moments_trajectory(unit_nr, logger, qs_env, periodic, new_file, label)
1825 : INTEGER, INTENT(IN) :: unit_nr
1826 : TYPE(cp_logger_type), POINTER :: logger
1827 : TYPE(qs_environment_type), POINTER :: qs_env
1828 : LOGICAL, INTENT(IN) :: periodic, new_file
1829 : CHARACTER(LEN=*), INTENT(IN) :: label
1830 :
1831 : CHARACTER(LEN=default_string_length) :: description, iter
1832 : REAL(KIND=dp), DIMENSION(3) :: dipole
1833 : TYPE(cell_type), POINTER :: cell
1834 : TYPE(cp_result_type), POINTER :: results
1835 :
1836 6 : IF (unit_nr <= 0) RETURN
1837 :
1838 3 : NULLIFY (cell, results)
1839 3 : CALL get_qs_env(qs_env, cell=cell, results=results)
1840 3 : description = "[DIPOLE]"
1841 3 : CALL get_results(results=results, description=description, values=dipole)
1842 :
1843 3 : IF (new_file) THEN
1844 0 : IF (periodic) THEN
1845 : WRITE (unit_nr, "(A)") "# "//TRIM(label)// &
1846 : " iter_level dipole_x dipole_y dipole_z dipole_norm cell_xx cell_xy cell_xz"// &
1847 0 : " cell_yx cell_yy cell_yz cell_zx cell_zy cell_zz [Debye]"
1848 : ELSE
1849 : WRITE (unit_nr, "(A)") "# "//TRIM(label)// &
1850 0 : " iter_level dipole_x dipole_y dipole_z dipole_norm [Debye]"
1851 : END IF
1852 : END IF
1853 :
1854 3 : iter = cp_iter_string(logger%iter_info)
1855 3 : IF (periodic) THEN
1856 3 : WRITE (unit_nr, "(1X,A,1X,A15,13(1X,ES18.10))") TRIM(label), iter(1:15), &
1857 21 : dipole*debye, SQRT(SUM(dipole**2))*debye, &
1858 33 : cell%hmat(1, :)*debye, cell%hmat(2, :)*debye, cell%hmat(3, :)*debye
1859 : ELSE
1860 0 : WRITE (unit_nr, "(1X,A,1X,A15,4(1X,ES18.10))") TRIM(label), iter(1:15), &
1861 0 : dipole*debye, SQRT(SUM(dipole**2))*debye
1862 : END IF
1863 :
1864 : END SUBROUTINE write_moments_trajectory
1865 :
1866 : ! **************************************************************************************************
1867 : !> \brief Computes and prints the X-ray diffraction spectrum.
1868 : !> \param input ...
1869 : !> \param dft_section ...
1870 : !> \param logger ...
1871 : !> \param qs_env the qs_env in which the qs_env lives
1872 : !> \param output_unit ...
1873 : ! **************************************************************************************************
1874 12331 : SUBROUTINE qs_scf_post_xray(input, dft_section, logger, qs_env, output_unit)
1875 :
1876 : TYPE(section_vals_type), POINTER :: input, dft_section
1877 : TYPE(cp_logger_type), POINTER :: logger
1878 : TYPE(qs_environment_type), POINTER :: qs_env
1879 : INTEGER, INTENT(IN) :: output_unit
1880 :
1881 : CHARACTER(LEN=*), PARAMETER :: routineN = 'qs_scf_post_xray'
1882 :
1883 : CHARACTER(LEN=default_path_length) :: filename
1884 : INTEGER :: handle, unit_nr
1885 : REAL(KIND=dp) :: q_max
1886 : TYPE(section_vals_type), POINTER :: print_key
1887 :
1888 12331 : CALL timeset(routineN, handle)
1889 :
1890 : print_key => section_vals_get_subs_vals(section_vals=input, &
1891 12331 : subsection_name="DFT%PRINT%XRAY_DIFFRACTION_SPECTRUM")
1892 :
1893 12331 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
1894 : q_max = section_get_rval(section_vals=dft_section, &
1895 30 : keyword_name="PRINT%XRAY_DIFFRACTION_SPECTRUM%Q_MAX")
1896 : unit_nr = cp_print_key_unit_nr(logger=logger, &
1897 : basis_section=input, &
1898 : print_key_path="DFT%PRINT%XRAY_DIFFRACTION_SPECTRUM", &
1899 : extension=".dat", &
1900 : middle_name="xrd", &
1901 30 : log_filename=.FALSE.)
1902 30 : IF (output_unit > 0) THEN
1903 15 : INQUIRE (UNIT=unit_nr, NAME=filename)
1904 : WRITE (UNIT=output_unit, FMT="(/,/,T2,A)") &
1905 15 : "X-RAY DIFFRACTION SPECTRUM"
1906 15 : IF (unit_nr /= output_unit) THEN
1907 : WRITE (UNIT=output_unit, FMT="(/,T3,A,/,/,T3,A,/)") &
1908 14 : "The coherent X-ray diffraction spectrum is written to the file:", &
1909 28 : TRIM(filename)
1910 : END IF
1911 : END IF
1912 : CALL xray_diffraction_spectrum(qs_env=qs_env, &
1913 : unit_number=unit_nr, &
1914 30 : q_max=q_max)
1915 : CALL cp_print_key_finished_output(unit_nr=unit_nr, &
1916 : logger=logger, &
1917 : basis_section=input, &
1918 30 : print_key_path="DFT%PRINT%XRAY_DIFFRACTION_SPECTRUM")
1919 : END IF
1920 :
1921 12331 : CALL timestop(handle)
1922 :
1923 12331 : END SUBROUTINE qs_scf_post_xray
1924 :
1925 : ! **************************************************************************************************
1926 : !> \brief Computes and prints Electric Field Gradient
1927 : !> \param input ...
1928 : !> \param logger ...
1929 : !> \param qs_env the qs_env in which the qs_env lives
1930 : ! **************************************************************************************************
1931 12331 : SUBROUTINE qs_scf_post_efg(input, logger, qs_env)
1932 : TYPE(section_vals_type), POINTER :: input
1933 : TYPE(cp_logger_type), POINTER :: logger
1934 : TYPE(qs_environment_type), POINTER :: qs_env
1935 :
1936 : CHARACTER(len=*), PARAMETER :: routineN = 'qs_scf_post_efg'
1937 :
1938 : INTEGER :: handle
1939 : TYPE(section_vals_type), POINTER :: print_key
1940 :
1941 12331 : CALL timeset(routineN, handle)
1942 :
1943 : print_key => section_vals_get_subs_vals(section_vals=input, &
1944 12331 : subsection_name="DFT%PRINT%ELECTRIC_FIELD_GRADIENT")
1945 12331 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), &
1946 : cp_p_file)) THEN
1947 30 : CALL qs_efg_calc(qs_env=qs_env)
1948 : END IF
1949 :
1950 12331 : CALL timestop(handle)
1951 :
1952 12331 : END SUBROUTINE qs_scf_post_efg
1953 :
1954 : ! **************************************************************************************************
1955 : !> \brief Computes the Electron Transfer Coupling matrix element
1956 : !> \param input ...
1957 : !> \param qs_env the qs_env in which the qs_env lives
1958 : !> \param dft_control ...
1959 : ! **************************************************************************************************
1960 24662 : SUBROUTINE qs_scf_post_et(input, qs_env, dft_control)
1961 : TYPE(section_vals_type), POINTER :: input
1962 : TYPE(qs_environment_type), POINTER :: qs_env
1963 : TYPE(dft_control_type), POINTER :: dft_control
1964 :
1965 : CHARACTER(len=*), PARAMETER :: routineN = 'qs_scf_post_et'
1966 :
1967 : INTEGER :: handle, ispin
1968 : LOGICAL :: do_et
1969 12331 : TYPE(cp_fm_type), DIMENSION(:), POINTER :: my_mos
1970 : TYPE(section_vals_type), POINTER :: et_section
1971 :
1972 12331 : CALL timeset(routineN, handle)
1973 :
1974 : do_et = .FALSE.
1975 12331 : et_section => section_vals_get_subs_vals(input, "PROPERTIES%ET_COUPLING")
1976 12331 : CALL section_vals_get(et_section, explicit=do_et)
1977 12331 : IF (do_et) THEN
1978 10 : IF (qs_env%et_coupling%first_run) THEN
1979 10 : NULLIFY (my_mos)
1980 50 : ALLOCATE (my_mos(dft_control%nspins))
1981 50 : ALLOCATE (qs_env%et_coupling%et_mo_coeff(dft_control%nspins))
1982 30 : DO ispin = 1, dft_control%nspins
1983 : CALL cp_fm_create(matrix=my_mos(ispin), &
1984 : matrix_struct=qs_env%mos(ispin)%mo_coeff%matrix_struct, &
1985 20 : name="FIRST_RUN_COEFF"//TRIM(ADJUSTL(cp_to_string(ispin)))//"MATRIX")
1986 : CALL cp_fm_to_fm(qs_env%mos(ispin)%mo_coeff, &
1987 30 : my_mos(ispin))
1988 : END DO
1989 10 : CALL set_et_coupling_type(qs_env%et_coupling, et_mo_coeff=my_mos)
1990 10 : DEALLOCATE (my_mos)
1991 : END IF
1992 : END IF
1993 :
1994 12331 : CALL timestop(handle)
1995 :
1996 12331 : END SUBROUTINE qs_scf_post_et
1997 :
1998 : ! **************************************************************************************************
1999 : !> \brief compute the electron localization function
2000 : !>
2001 : !> \param input ...
2002 : !> \param logger ...
2003 : !> \param qs_env ...
2004 : !> \par History
2005 : !> 2012-07 Created [MI]
2006 : ! **************************************************************************************************
2007 12331 : SUBROUTINE qs_scf_post_elf(input, logger, qs_env)
2008 : TYPE(section_vals_type), POINTER :: input
2009 : TYPE(cp_logger_type), POINTER :: logger
2010 : TYPE(qs_environment_type), POINTER :: qs_env
2011 :
2012 : CHARACTER(len=*), PARAMETER :: routineN = 'qs_scf_post_elf'
2013 :
2014 : CHARACTER(LEN=default_path_length) :: filename, mpi_filename, my_pos_cube, &
2015 : title
2016 : INTEGER :: handle, ispin, output_unit, unit_nr
2017 : LOGICAL :: append_cube, gapw, mpi_io
2018 : REAL(dp) :: rho_cutoff
2019 12331 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: zcharge
2020 : TYPE(cp_section_key) :: elf_section_key
2021 : TYPE(dft_control_type), POINTER :: dft_control
2022 : TYPE(particle_list_type), POINTER :: particles
2023 : TYPE(pw_env_type), POINTER :: pw_env
2024 12331 : TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: pw_pools
2025 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
2026 12331 : TYPE(pw_r3d_rs_type), ALLOCATABLE, DIMENSION(:) :: elf_r
2027 : TYPE(qs_subsys_type), POINTER :: subsys
2028 : TYPE(section_vals_type), POINTER :: elf_section
2029 :
2030 12331 : CALL timeset(routineN, handle)
2031 12331 : output_unit = cp_logger_get_default_io_unit(logger)
2032 :
2033 12331 : elf_section_key = cube_or_openpmd(input, str_elf_cubes, str_elf_openpmd, logger)
2034 :
2035 12331 : elf_section => section_vals_get_subs_vals(input, elf_section_key%absolute_section_key)
2036 12331 : IF (elf_section_key%do_output) THEN
2037 :
2038 82 : NULLIFY (dft_control, pw_env, auxbas_pw_pool, pw_pools, particles, subsys)
2039 82 : CALL get_qs_env(qs_env, dft_control=dft_control, pw_env=pw_env, subsys=subsys)
2040 82 : CALL qs_subsys_get(subsys, particles=particles)
2041 :
2042 82 : gapw = dft_control%qs_control%gapw
2043 82 : IF (.NOT. gapw) THEN
2044 : ! allocate
2045 330 : ALLOCATE (elf_r(dft_control%nspins))
2046 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
2047 82 : pw_pools=pw_pools)
2048 166 : DO ispin = 1, dft_control%nspins
2049 84 : CALL auxbas_pw_pool%create_pw(elf_r(ispin))
2050 166 : CALL pw_zero(elf_r(ispin))
2051 : END DO
2052 :
2053 82 : IF (output_unit > 0) THEN
2054 : WRITE (UNIT=output_unit, FMT="(/,T15,A,/)") &
2055 41 : " ----- ELF is computed on the real space grid -----"
2056 : END IF
2057 82 : rho_cutoff = section_get_rval(elf_section, "density_cutoff")
2058 82 : CALL qs_elf_calc(qs_env, elf_r, rho_cutoff)
2059 82 : CALL get_effective_core_charges(qs_env, zcharge)
2060 :
2061 : ! write ELF into cube file
2062 :
2063 : ! For openPMD, refer to access modes instead of APPEND key
2064 82 : IF (elf_section_key%grid_output == grid_output_cubes) THEN
2065 82 : append_cube = section_get_lval(elf_section, "APPEND")
2066 : END IF
2067 82 : my_pos_cube = "REWIND"
2068 82 : IF (append_cube) THEN
2069 0 : my_pos_cube = "APPEND"
2070 : END IF
2071 :
2072 166 : DO ispin = 1, dft_control%nspins
2073 84 : WRITE (filename, '(a5,I1.1)') "ELF_S", ispin
2074 84 : WRITE (title, *) "ELF spin ", ispin
2075 84 : mpi_io = .TRUE.
2076 : unit_nr = elf_section_key%print_key_unit_nr( &
2077 : logger, &
2078 : input, &
2079 : elf_section_key%absolute_section_key, &
2080 : extension=".cube", &
2081 : middle_name=TRIM(filename), &
2082 : file_position=my_pos_cube, &
2083 : log_filename=.FALSE., &
2084 : mpi_io=mpi_io, &
2085 : fout=mpi_filename, &
2086 : openpmd_basename="dft-elf", &
2087 : openpmd_unit_dimension=openpmd_unit_dimension_dimensionless, &
2088 : openpmd_unit_si=openpmd_unit_si_dimensionless, &
2089 84 : sim_time=qs_env%sim_time)
2090 84 : IF (output_unit > 0) THEN
2091 42 : IF (.NOT. mpi_io) THEN
2092 0 : INQUIRE (UNIT=unit_nr, NAME=filename)
2093 : ELSE
2094 42 : filename = mpi_filename
2095 : END IF
2096 : WRITE (UNIT=output_unit, FMT="(/,T2,A,/,/,T2,A)") &
2097 42 : "ELF is written in "//elf_section_key%format_name//" file format to the file:", &
2098 84 : TRIM(filename)
2099 : END IF
2100 :
2101 : CALL elf_section_key%write_pw(elf_r(ispin), unit_nr, title, particles=particles, zeff=zcharge, &
2102 84 : stride=section_get_ivals(elf_section, "STRIDE"), mpi_io=mpi_io)
2103 : CALL elf_section_key%print_key_finished_output( &
2104 : unit_nr, &
2105 : logger, &
2106 : input, &
2107 : elf_section_key%absolute_section_key, &
2108 84 : mpi_io=mpi_io)
2109 :
2110 166 : CALL auxbas_pw_pool%give_back_pw(elf_r(ispin))
2111 : END DO
2112 :
2113 : ! deallocate
2114 82 : DEALLOCATE (elf_r, zcharge)
2115 :
2116 : ELSE
2117 : ! not implemented
2118 0 : CPWARN("ELF not implemented for GAPW calculations!")
2119 : END IF
2120 :
2121 : END IF ! print key
2122 :
2123 12331 : CALL timestop(handle)
2124 :
2125 24662 : END SUBROUTINE qs_scf_post_elf
2126 :
2127 : ! **************************************************************************************************
2128 : !> \brief computes the condition number of the overlap matrix and
2129 : !> prints the value of the total energy. This is needed
2130 : !> for BASIS_MOLOPT optimizations
2131 : !> \param input ...
2132 : !> \param logger ...
2133 : !> \param qs_env the qs_env in which the qs_env lives
2134 : !> \par History
2135 : !> 2007-07 Created [Joost VandeVondele]
2136 : ! **************************************************************************************************
2137 12331 : SUBROUTINE qs_scf_post_molopt(input, logger, qs_env)
2138 : TYPE(section_vals_type), POINTER :: input
2139 : TYPE(cp_logger_type), POINTER :: logger
2140 : TYPE(qs_environment_type), POINTER :: qs_env
2141 :
2142 : CHARACTER(len=*), PARAMETER :: routineN = 'qs_scf_post_molopt'
2143 :
2144 : INTEGER :: handle, nao, unit_nr
2145 : REAL(KIND=dp) :: S_cond_number
2146 12331 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: eigenvalues
2147 : TYPE(cp_fm_struct_type), POINTER :: ao_ao_fmstruct
2148 : TYPE(cp_fm_type) :: fm_s, fm_work
2149 : TYPE(cp_fm_type), POINTER :: mo_coeff
2150 12331 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
2151 12331 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
2152 : TYPE(qs_energy_type), POINTER :: energy
2153 : TYPE(section_vals_type), POINTER :: print_key
2154 :
2155 12331 : CALL timeset(routineN, handle)
2156 :
2157 : print_key => section_vals_get_subs_vals(section_vals=input, &
2158 12331 : subsection_name="DFT%PRINT%BASIS_MOLOPT_QUANTITIES")
2159 12331 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), &
2160 : cp_p_file)) THEN
2161 :
2162 28 : CALL get_qs_env(qs_env, energy=energy, matrix_s=matrix_s, mos=mos)
2163 :
2164 : ! set up the two needed full matrices, using mo_coeff as a template
2165 28 : CALL get_mo_set(mo_set=mos(1), mo_coeff=mo_coeff, nao=nao)
2166 : CALL cp_fm_struct_create(fmstruct=ao_ao_fmstruct, &
2167 : nrow_global=nao, ncol_global=nao, &
2168 28 : template_fmstruct=mo_coeff%matrix_struct)
2169 : CALL cp_fm_create(fm_s, matrix_struct=ao_ao_fmstruct, &
2170 28 : name="fm_s")
2171 : CALL cp_fm_create(fm_work, matrix_struct=ao_ao_fmstruct, &
2172 28 : name="fm_work")
2173 28 : CALL cp_fm_struct_release(ao_ao_fmstruct)
2174 84 : ALLOCATE (eigenvalues(nao))
2175 :
2176 28 : CALL copy_dbcsr_to_fm(matrix_s(1)%matrix, fm_s)
2177 28 : CALL choose_eigv_solver(fm_s, fm_work, eigenvalues)
2178 :
2179 28 : CALL cp_fm_release(fm_s)
2180 28 : CALL cp_fm_release(fm_work)
2181 :
2182 992 : S_cond_number = MAXVAL(ABS(eigenvalues))/MAX(MINVAL(ABS(eigenvalues)), EPSILON(0.0_dp))
2183 :
2184 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%BASIS_MOLOPT_QUANTITIES", &
2185 28 : extension=".molopt")
2186 :
2187 28 : IF (unit_nr > 0) THEN
2188 : ! please keep this format fixed, needs to be grepable for molopt
2189 : ! optimizations
2190 14 : WRITE (unit_nr, '(T2,A28,2A25)') "", "Tot. Ener.", "S Cond. Numb."
2191 14 : WRITE (unit_nr, '(T2,A28,2E25.17)') "BASIS_MOLOPT_QUANTITIES", energy%total, S_cond_number
2192 : END IF
2193 :
2194 : CALL cp_print_key_finished_output(unit_nr, logger, input, &
2195 84 : "DFT%PRINT%BASIS_MOLOPT_QUANTITIES")
2196 :
2197 : END IF
2198 :
2199 12331 : CALL timestop(handle)
2200 :
2201 24662 : END SUBROUTINE qs_scf_post_molopt
2202 :
2203 : ! **************************************************************************************************
2204 : !> \brief Dumps EPR
2205 : !> \param input ...
2206 : !> \param logger ...
2207 : !> \param qs_env the qs_env in which the qs_env lives
2208 : ! **************************************************************************************************
2209 12331 : SUBROUTINE qs_scf_post_epr(input, logger, qs_env)
2210 : TYPE(section_vals_type), POINTER :: input
2211 : TYPE(cp_logger_type), POINTER :: logger
2212 : TYPE(qs_environment_type), POINTER :: qs_env
2213 :
2214 : CHARACTER(len=*), PARAMETER :: routineN = 'qs_scf_post_epr'
2215 :
2216 : INTEGER :: handle
2217 : TYPE(section_vals_type), POINTER :: print_key
2218 :
2219 12331 : CALL timeset(routineN, handle)
2220 :
2221 : print_key => section_vals_get_subs_vals(section_vals=input, &
2222 12331 : subsection_name="DFT%PRINT%HYPERFINE_COUPLING_TENSOR")
2223 12331 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), &
2224 : cp_p_file)) THEN
2225 30 : CALL qs_epr_hyp_calc(qs_env=qs_env)
2226 : END IF
2227 :
2228 12331 : CALL timestop(handle)
2229 :
2230 12331 : END SUBROUTINE qs_scf_post_epr
2231 :
2232 : ! **************************************************************************************************
2233 : !> \brief Interface routine to trigger writing of results available from normal
2234 : !> SCF. Can write MO-dependent and MO free results (needed for call from
2235 : !> the linear scaling code)
2236 : !> \param qs_env the qs_env in which the qs_env lives
2237 : !> \param scf_env ...
2238 : ! **************************************************************************************************
2239 12331 : SUBROUTINE write_available_results(qs_env, scf_env)
2240 : TYPE(qs_environment_type), POINTER :: qs_env
2241 : TYPE(qs_scf_env_type), OPTIONAL, POINTER :: scf_env
2242 :
2243 : CHARACTER(len=*), PARAMETER :: routineN = 'write_available_results'
2244 :
2245 : INTEGER :: handle
2246 :
2247 12331 : CALL timeset(routineN, handle)
2248 :
2249 : ! those properties that require MOs (not suitable density matrix based methods)
2250 12331 : CALL write_mo_dependent_results(qs_env, scf_env)
2251 :
2252 : ! those that depend only on the density matrix, they should be linear scaling in their implementation
2253 12331 : CALL write_mo_free_results(qs_env)
2254 :
2255 12331 : CALL timestop(handle)
2256 :
2257 12331 : END SUBROUTINE write_available_results
2258 :
2259 : ! **************************************************************************************************
2260 : !> \brief Write QS results available if MO's are present (if switched on through the print_keys)
2261 : !> Writes only MO dependent results. Split is necessary as ls_scf does not
2262 : !> provide MO's
2263 : !> \param qs_env the qs_env in which the qs_env lives
2264 : !> \param scf_env ...
2265 : ! **************************************************************************************************
2266 12679 : SUBROUTINE write_mo_dependent_results(qs_env, scf_env)
2267 : TYPE(qs_environment_type), POINTER :: qs_env
2268 : TYPE(qs_scf_env_type), OPTIONAL, POINTER :: scf_env
2269 :
2270 : CHARACTER(len=*), PARAMETER :: routineN = 'write_mo_dependent_results'
2271 :
2272 : INTEGER :: handle, homo, ispin, nlumo_dos, &
2273 : nlumo_molden, nlumo_required, nlumos, &
2274 : nmo, output_unit
2275 : LOGICAL :: all_equal, defer_molden, do_curve, &
2276 : do_dos, do_kpoints, do_pdos, &
2277 : do_projected_dos, explicit
2278 : REAL(KIND=dp) :: maxocc, s_square, s_square_ideal, &
2279 : total_abs_spin_dens, total_spin_dens
2280 12679 : REAL(KIND=dp), DIMENSION(:), POINTER :: mo_eigenvalues, occupation_numbers
2281 : TYPE(admm_type), POINTER :: admm_env
2282 12679 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
2283 : TYPE(cell_type), POINTER :: cell
2284 12679 : TYPE(cp_1d_r_p_type), DIMENSION(:), POINTER :: unoccupied_evals
2285 12679 : TYPE(cp_fm_type), DIMENSION(:), POINTER :: unoccupied_orbs
2286 : TYPE(cp_fm_type), POINTER :: mo_coeff
2287 : TYPE(cp_logger_type), POINTER :: logger
2288 12679 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_rmpv, matrix_s
2289 : TYPE(dbcsr_type), POINTER :: mo_coeff_deriv
2290 : TYPE(dft_control_type), POINTER :: dft_control
2291 12679 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
2292 12679 : TYPE(molecule_type), POINTER :: molecule_set(:)
2293 : TYPE(particle_list_type), POINTER :: particles
2294 12679 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
2295 : TYPE(pw_env_type), POINTER :: pw_env
2296 12679 : TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: pw_pools
2297 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
2298 : TYPE(pw_r3d_rs_type) :: wf_r
2299 12679 : TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r
2300 : TYPE(qs_charges_type), POINTER :: qs_charges
2301 : TYPE(qs_energy_type), POINTER :: energy
2302 12679 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
2303 : TYPE(qs_rho_type), POINTER :: rho
2304 : TYPE(qs_subsys_type), POINTER :: subsys
2305 : TYPE(scf_control_type), POINTER :: scf_control
2306 : TYPE(section_vals_type), POINTER :: casino_section, dft_section, &
2307 : dos_section, input, sprint_section, &
2308 : trexio_section
2309 :
2310 : ! TYPE(kpoint_type), POINTER :: kpoints
2311 :
2312 12679 : CALL timeset(routineN, handle)
2313 :
2314 12679 : NULLIFY (cell, dft_control, pw_env, auxbas_pw_pool, pw_pools, mo_coeff, &
2315 12679 : mo_coeff_deriv, mo_eigenvalues, mos, atomic_kind_set, qs_kind_set, &
2316 12679 : particle_set, rho, ks_rmpv, matrix_s, scf_control, dft_section, &
2317 12679 : molecule_set, input, particles, subsys, rho_r, unoccupied_orbs, &
2318 12679 : unoccupied_evals, casino_section, dos_section)
2319 :
2320 12679 : logger => cp_get_default_logger()
2321 12679 : output_unit = cp_logger_get_default_io_unit(logger)
2322 :
2323 12679 : CPASSERT(ASSOCIATED(qs_env))
2324 : CALL get_qs_env(qs_env, &
2325 : dft_control=dft_control, &
2326 : molecule_set=molecule_set, &
2327 : atomic_kind_set=atomic_kind_set, &
2328 : particle_set=particle_set, &
2329 : qs_kind_set=qs_kind_set, &
2330 : admm_env=admm_env, &
2331 : scf_control=scf_control, &
2332 : input=input, &
2333 : cell=cell, &
2334 12679 : subsys=subsys)
2335 12679 : CALL qs_subsys_get(subsys, particles=particles)
2336 12679 : CALL get_qs_env(qs_env, rho=rho)
2337 12679 : CALL qs_rho_get(rho, rho_r=rho_r)
2338 :
2339 : ! k points
2340 12679 : CALL get_qs_env(qs_env, do_kpoints=do_kpoints)
2341 :
2342 : ! Write last MO information to output file if requested
2343 12679 : dft_section => section_vals_get_subs_vals(input, "DFT")
2344 12679 : IF (.NOT. qs_env%run_rtp) THEN
2345 12331 : CALL qs_scf_write_mos(qs_env, scf_env, final_mos=.TRUE.)
2346 12331 : trexio_section => section_vals_get_subs_vals(dft_section, "PRINT%TREXIO")
2347 12331 : CALL section_vals_get(trexio_section, explicit=explicit)
2348 12331 : IF (explicit) THEN
2349 10 : CALL write_trexio(qs_env, trexio_section)
2350 : END IF
2351 12331 : casino_section => section_vals_get_subs_vals(dft_section, "PRINT%CASINO")
2352 12331 : CALL section_vals_get(casino_section, explicit=explicit)
2353 12331 : IF (explicit) THEN
2354 10 : CALL write_casino(qs_env, casino_section)
2355 : END IF
2356 12331 : sprint_section => section_vals_get_subs_vals(dft_section, "PRINT%MO_MOLDEN")
2357 12331 : defer_molden = .FALSE.
2358 12331 : IF (.NOT. do_kpoints) THEN
2359 11639 : CALL get_qs_env(qs_env, mos=mos, matrix_ks=ks_rmpv)
2360 11639 : CALL write_dm_binary_restart(mos, dft_section, ks_rmpv)
2361 : ! Check if molden write should be deferred for OT unoccupied orbitals
2362 11639 : CALL section_vals_val_get(sprint_section, "NLUMO", i_val=nlumo_molden)
2363 11639 : IF (nlumo_molden /= 0 .AND. PRESENT(scf_env)) THEN
2364 0 : IF (scf_env%method == ot_method_nr) defer_molden = .TRUE.
2365 : END IF
2366 : IF (.NOT. defer_molden) THEN
2367 : CALL write_mos_molden(mos, qs_kind_set, particle_set, sprint_section, cell=cell, &
2368 11639 : qs_env=qs_env, calc_energies=.TRUE.)
2369 : END IF
2370 : ! Write Chargemol .wfx
2371 11639 : IF (BTEST(cp_print_key_should_output(logger%iter_info, dft_section, "PRINT%CHARGEMOL"), &
2372 : cp_p_file)) THEN
2373 2 : CALL write_wfx(qs_env, dft_section)
2374 : END IF
2375 : ELSE
2376 692 : IF (BTEST(cp_print_key_should_output(logger%iter_info, sprint_section, ""), cp_p_file)) THEN
2377 0 : CPWARN("Molden format output is not possible for k-point calculations.")
2378 : END IF
2379 692 : IF (BTEST(cp_print_key_should_output(logger%iter_info, dft_section, "PRINT%CHARGEMOL"), &
2380 : cp_p_file)) THEN
2381 0 : CPWARN("Chargemol .wfx format output is not possible for k-point calculations.")
2382 : END IF
2383 : END IF
2384 :
2385 : ! K-point MO wavefunction dump
2386 12331 : IF (BTEST(cp_print_key_should_output(logger%iter_info, dft_section, "PRINT%MO_KP"), &
2387 : cp_p_file)) THEN
2388 0 : IF (do_kpoints) THEN
2389 : CALL write_kpoint_mo_data(qs_env, &
2390 0 : section_vals_get_subs_vals(input, "DFT%PRINT%MO_KP"))
2391 : ELSE
2392 0 : CPWARN("MO_KP is only available for k-point calculations, ignored for Gamma-only")
2393 : END IF
2394 : END IF
2395 :
2396 12331 : dos_section => section_vals_get_subs_vals(dft_section, "PRINT%DOS")
2397 12331 : do_dos = BTEST(cp_print_key_should_output(logger%iter_info, dos_section), cp_p_file)
2398 12331 : CALL get_dos_pdos_flags(dos_section, do_dos, do_projected_dos, do_pdos, do_curve)
2399 :
2400 : ! For OT calculations, collect the largest request for additional unoccupied
2401 : ! orbitals among DOS, PDOS, and Molden, and generate them only once.
2402 12331 : nlumo_required = 0
2403 12331 : IF (.NOT. do_kpoints .AND. PRESENT(scf_env)) THEN
2404 11639 : IF (scf_env%method == ot_method_nr) THEN
2405 4509 : IF (do_dos) THEN
2406 8 : CALL section_vals_val_get(dft_section, "PRINT%DOS%NLUMO", i_val=nlumo_dos)
2407 8 : IF (nlumo_dos == -1) THEN
2408 0 : nlumo_required = -1
2409 : ELSE IF (nlumo_required /= -1) THEN
2410 8 : nlumo_required = MAX(nlumo_required, nlumo_dos)
2411 : END IF
2412 : END IF
2413 :
2414 4509 : IF (defer_molden) THEN
2415 0 : IF (nlumo_molden == -1) THEN
2416 0 : nlumo_required = -1
2417 0 : ELSE IF (nlumo_required /= -1) THEN
2418 0 : nlumo_required = MAX(nlumo_required, nlumo_molden)
2419 : END IF
2420 : END IF
2421 4509 : IF (nlumo_required /= 0) THEN
2422 8 : ALLOCATE (unoccupied_orbs(dft_control%nspins))
2423 8 : ALLOCATE (unoccupied_evals(dft_control%nspins))
2424 : CALL make_lumo_gpw(qs_env, scf_env, unoccupied_orbs, unoccupied_evals, &
2425 2 : nlumo_required, nlumos)
2426 : END IF
2427 :
2428 4509 : IF (do_dos .OR. do_projected_dos) THEN
2429 16 : DO ispin = 1, dft_control%nspins
2430 : ! With ADMM, temporarily modify the Kohn-Sham matrix while updating the
2431 : ! eigenvalues and rotating the occupied OT subspace.
2432 8 : IF (dft_control%do_admm) THEN
2433 0 : CALL admm_correct_for_eigenvalues(ispin, admm_env, ks_rmpv(ispin)%matrix)
2434 : END IF
2435 : CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, &
2436 8 : eigenvalues=mo_eigenvalues)
2437 8 : IF (ASSOCIATED(qs_env%mo_derivs)) THEN
2438 8 : mo_coeff_deriv => qs_env%mo_derivs(ispin)%matrix
2439 : ELSE
2440 0 : mo_coeff_deriv => NULL()
2441 : END IF
2442 : CALL calculate_subspace_eigenvalues(mo_coeff, ks_rmpv(ispin)%matrix, mo_eigenvalues, &
2443 : do_rotation=.TRUE., &
2444 8 : co_rotate_dbcsr=mo_coeff_deriv)
2445 8 : CALL set_mo_occupation(mo_set=mos(ispin))
2446 4517 : IF (dft_control%do_admm) THEN
2447 0 : CALL admm_uncorrect_for_eigenvalues(ispin, admm_env, ks_rmpv(ispin)%matrix)
2448 : END IF
2449 : END DO
2450 : END IF
2451 : END IF
2452 : END IF
2453 :
2454 12331 : IF (defer_molden) THEN
2455 0 : IF (ASSOCIATED(unoccupied_orbs)) THEN
2456 0 : IF (output_unit > 0) THEN
2457 : WRITE (output_unit, '(/,T2,A,I6,A)') &
2458 0 : "MO_MOLDEN| Writing ", nlumos, " unoccupied orbitals to molden file"
2459 : END IF
2460 : CALL write_mos_molden(mos, qs_kind_set, particle_set, sprint_section, cell=cell, &
2461 : unoccupied_orbs=unoccupied_orbs, &
2462 : unoccupied_evals=unoccupied_evals, &
2463 0 : qs_env=qs_env, calc_energies=.TRUE.)
2464 : END IF
2465 : END IF
2466 :
2467 : ! DOS printout after the SCF cycle is completed
2468 12331 : IF (do_dos) THEN
2469 64 : IF (do_kpoints) THEN
2470 4 : CALL calculate_dos_kp(qs_env, dft_section)
2471 4 : IF (do_curve) CALL calculate_dos_kp(qs_env, dft_section, write_curve_output=.TRUE.)
2472 : ELSE
2473 60 : CALL get_qs_env(qs_env, mos=mos)
2474 60 : IF (ASSOCIATED(unoccupied_evals)) THEN
2475 : CALL calculate_dos(mos, dft_section, unoccupied_evals=unoccupied_evals, &
2476 2 : smearing_enabled=dft_control%smear)
2477 2 : IF (do_curve) CALL calculate_dos(mos, dft_section, unoccupied_evals=unoccupied_evals, &
2478 0 : smearing_enabled=dft_control%smear, write_curve_output=.TRUE.)
2479 : ELSE
2480 58 : CALL calculate_dos(mos, dft_section, smearing_enabled=dft_control%smear)
2481 58 : IF (do_curve) CALL calculate_dos(mos, dft_section, smearing_enabled=dft_control%smear, &
2482 0 : write_curve_output=.TRUE.)
2483 : END IF
2484 : END IF
2485 : END IF
2486 :
2487 : ! Print projected density-of-states outputs
2488 12331 : IF (do_projected_dos) THEN
2489 22 : IF (do_kpoints) THEN
2490 : CALL calculate_projected_dos_kp(qs_env, dft_section, pdos_print_key="PRINT%DOS", &
2491 2 : write_pdos=do_pdos, write_pdos_curve=do_curve)
2492 : ELSE
2493 : CALL get_qs_env(qs_env, &
2494 : mos=mos, &
2495 20 : matrix_ks=ks_rmpv)
2496 40 : DO ispin = 1, dft_control%nspins
2497 40 : IF (dft_control%nspins == 2) THEN
2498 0 : IF (ASSOCIATED(unoccupied_orbs)) THEN
2499 : CALL calculate_projected_dos(mos(ispin), atomic_kind_set, &
2500 : qs_kind_set, particle_set, qs_env, dft_section, ispin=ispin, &
2501 : unoccupied_orbs=unoccupied_orbs(ispin), &
2502 : unoccupied_evals=unoccupied_evals(ispin), &
2503 0 : pdos_print_key="PRINT%DOS", write_pdos=do_pdos, write_pdos_curve=do_curve)
2504 : ELSE
2505 : CALL calculate_projected_dos(mos(ispin), atomic_kind_set, &
2506 : qs_kind_set, particle_set, qs_env, dft_section, ispin=ispin, &
2507 0 : pdos_print_key="PRINT%DOS", write_pdos=do_pdos, write_pdos_curve=do_curve)
2508 : END IF
2509 : ELSE
2510 20 : IF (ASSOCIATED(unoccupied_orbs)) THEN
2511 : CALL calculate_projected_dos(mos(ispin), atomic_kind_set, &
2512 : qs_kind_set, particle_set, qs_env, dft_section, &
2513 : unoccupied_orbs=unoccupied_orbs(ispin), &
2514 : unoccupied_evals=unoccupied_evals(ispin), &
2515 2 : pdos_print_key="PRINT%DOS", write_pdos=do_pdos, write_pdos_curve=do_curve)
2516 : ELSE
2517 : CALL calculate_projected_dos(mos(ispin), atomic_kind_set, &
2518 : qs_kind_set, particle_set, qs_env, dft_section, &
2519 18 : pdos_print_key="PRINT%DOS", write_pdos=do_pdos, write_pdos_curve=do_curve)
2520 : END IF
2521 : END IF
2522 : END DO
2523 : END IF
2524 : END IF
2525 12331 : IF (ASSOCIATED(unoccupied_orbs)) THEN
2526 4 : DO ispin = 1, dft_control%nspins
2527 2 : DEALLOCATE (unoccupied_evals(ispin)%array)
2528 4 : CALL cp_fm_release(unoccupied_orbs(ispin))
2529 : END DO
2530 2 : DEALLOCATE (unoccupied_evals)
2531 2 : DEALLOCATE (unoccupied_orbs)
2532 : END IF
2533 : END IF
2534 :
2535 : ! Integrated absolute spin density and spin contamination ***
2536 12679 : IF (dft_control%nspins == 2) THEN
2537 2558 : total_spin_dens = 0.0_dp
2538 2558 : total_abs_spin_dens = 0.0_dp
2539 2558 : IF (dft_control%qs_control%gapw) THEN
2540 368 : CALL get_qs_env(qs_env, qs_charges=qs_charges)
2541 : total_spin_dens = qs_charges%total_rho_hard_spin - &
2542 368 : qs_charges%total_rho_soft_spin
2543 : total_abs_spin_dens = qs_charges%total_rho_hard_abs_spin - &
2544 368 : qs_charges%total_rho_soft_abs_spin
2545 : END IF
2546 2558 : CALL get_qs_env(qs_env, mos=mos)
2547 2558 : CALL get_qs_env(qs_env=qs_env, pw_env=pw_env)
2548 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
2549 2558 : pw_pools=pw_pools)
2550 2558 : CALL auxbas_pw_pool%create_pw(wf_r)
2551 2558 : CALL pw_copy(rho_r(1), wf_r)
2552 2558 : CALL pw_axpy(rho_r(2), wf_r, alpha=-1._dp)
2553 2558 : total_spin_dens = total_spin_dens + pw_integrate_function(wf_r)
2554 2558 : IF (output_unit > 0) WRITE (UNIT=output_unit, FMT='(/,(T3,A,T61,F20.10))') &
2555 1302 : "Integrated spin density: ", total_spin_dens
2556 2558 : total_abs_spin_dens = total_abs_spin_dens + pw_integrate_function(wf_r, oprt="ABS")
2557 2558 : IF (output_unit > 0) WRITE (UNIT=output_unit, FMT='((T3,A,T61,F20.10))') &
2558 1302 : "Integrated absolute spin density: ", total_abs_spin_dens
2559 2558 : CALL auxbas_pw_pool%give_back_pw(wf_r)
2560 : !
2561 : ! XXX Fix Me XXX
2562 : ! should be extended to the case where added MOs are present
2563 : ! should be extended to the k-point case
2564 : !
2565 2558 : IF (.NOT. do_kpoints) THEN
2566 2472 : all_equal = .TRUE.
2567 7416 : DO ispin = 1, dft_control%nspins
2568 : CALL get_mo_set(mo_set=mos(ispin), &
2569 : occupation_numbers=occupation_numbers, &
2570 : homo=homo, &
2571 : nmo=nmo, &
2572 4944 : maxocc=maxocc)
2573 7416 : IF (nmo > 0) THEN
2574 : all_equal = all_equal .AND. &
2575 : (ALL(occupation_numbers(1:homo) == maxocc) .AND. &
2576 26502 : ALL(occupation_numbers(homo + 1:nmo) == 0.0_dp))
2577 : END IF
2578 : END DO
2579 2472 : IF (all_equal) THEN
2580 : CALL get_qs_env(qs_env=qs_env, &
2581 : matrix_s=matrix_s, &
2582 2352 : energy=energy)
2583 : CALL compute_s_square(mos=mos, matrix_s=matrix_s, s_square=s_square, &
2584 2352 : s_square_ideal=s_square_ideal)
2585 2352 : IF (output_unit > 0) WRITE (UNIT=output_unit, FMT='(T3,A,T51,2F15.6)') &
2586 1199 : "Ideal and single determinant S**2 : ", s_square_ideal, s_square
2587 2352 : energy%s_square = s_square
2588 : END IF
2589 : END IF
2590 : END IF
2591 :
2592 12679 : CALL timestop(handle)
2593 :
2594 12679 : END SUBROUTINE write_mo_dependent_results
2595 :
2596 : ! **************************************************************************************************
2597 : !> \brief Write QS results always available (if switched on through the print_keys)
2598 : !> Can be called from ls_scf
2599 : !> \param qs_env the qs_env in which the qs_env lives
2600 : ! **************************************************************************************************
2601 13695 : SUBROUTINE write_mo_free_results(qs_env)
2602 : TYPE(qs_environment_type), POINTER :: qs_env
2603 :
2604 : CHARACTER(len=*), PARAMETER :: routineN = 'write_mo_free_results'
2605 : CHARACTER(len=1), DIMENSION(3), PARAMETER :: cdir = ["x", "y", "z"]
2606 :
2607 : CHARACTER(LEN=2) :: element_symbol
2608 : CHARACTER(LEN=default_path_length) :: filename, mpi_filename, my_pos_cube, &
2609 : my_pos_voro
2610 : CHARACTER(LEN=default_string_length) :: name, print_density
2611 : INTEGER :: after, handle, i, iat, id, ikind, img, iso, ispin, iw, l, n_rep_hf, natom, nd(3), &
2612 : ngto, niso, nkind, np, nr, output_unit, print_level, should_print_bqb, should_print_voro, &
2613 : unit_nr, unit_nr_voro
2614 : LOGICAL :: append_cube, append_voro, do_hfx, do_kpoints, mpi_io, omit_headers, print_it, &
2615 : rho_r_valid, voro_print_txt, write_ks, write_xc, xrd_interface
2616 : REAL(KIND=dp) :: norm_factor, q_max, rho_hard, rho_soft, &
2617 : rho_total, rho_total_rspace, udvol, &
2618 : volume
2619 13695 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: zcharge
2620 13695 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: bfun
2621 13695 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: aedens, ccdens, ppdens
2622 : REAL(KIND=dp), DIMENSION(3) :: checksum_hr, dr
2623 13695 : REAL(KIND=dp), DIMENSION(:), POINTER :: my_Q0
2624 13695 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
2625 : TYPE(atomic_kind_type), POINTER :: atomic_kind
2626 : TYPE(cell_type), POINTER :: cell
2627 : TYPE(cp_logger_type), POINTER :: logger
2628 : TYPE(cp_section_key) :: e_density_section
2629 13695 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_hr
2630 13695 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: ks_rmpv, matrix_s, matrix_vxc, rho_ao
2631 : TYPE(dft_control_type), POINTER :: dft_control
2632 : TYPE(grid_atom_type), POINTER :: grid_atom
2633 : TYPE(iao_env_type) :: iao_env
2634 : TYPE(mp_para_env_type), POINTER :: para_env
2635 : TYPE(neighbor_list_set_p_type), DIMENSION(:), &
2636 13695 : POINTER :: sab_orb, sap_ppnl
2637 : TYPE(particle_list_type), POINTER :: particles
2638 13695 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
2639 : TYPE(pw_c1d_gs_type) :: aux_g, rho_elec_gspace
2640 : TYPE(pw_c1d_gs_type), POINTER :: rho0_s_gs, rho_core, rhoz_cneo_s_gs
2641 : TYPE(pw_env_type), POINTER :: pw_env
2642 13695 : TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: pw_pools
2643 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
2644 : TYPE(pw_r3d_rs_type) :: aux_r, rho_elec_rspace, wf_r
2645 13695 : TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r
2646 : TYPE(pw_r3d_rs_type), POINTER :: mb_rho, v_hartree_rspace, vee
2647 13695 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
2648 : TYPE(qs_kind_type), POINTER :: qs_kind
2649 : TYPE(qs_rho_type), POINTER :: rho
2650 : TYPE(qs_subsys_type), POINTER :: subsys
2651 : TYPE(rho0_mpole_type), POINTER :: rho0_mpole
2652 13695 : TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho_atom_set
2653 : TYPE(rho_atom_type), POINTER :: rho_atom
2654 : TYPE(section_vals_type), POINTER :: dft_section, hfx_section, input, &
2655 : print_key, print_key_bqb, &
2656 : print_key_voro, xc_section
2657 :
2658 13695 : CALL timeset(routineN, handle)
2659 13695 : NULLIFY (cell, dft_control, pw_env, auxbas_pw_pool, pw_pools, hfx_section, &
2660 13695 : atomic_kind_set, qs_kind_set, particle_set, rho, ks_rmpv, rho_ao, rho_r, &
2661 13695 : dft_section, xc_section, input, particles, subsys, matrix_vxc, v_hartree_rspace, &
2662 13695 : vee, matrix_hr, matrix_s, sab_orb, sap_ppnl)
2663 :
2664 13695 : logger => cp_get_default_logger()
2665 13695 : output_unit = cp_logger_get_default_io_unit(logger)
2666 :
2667 13695 : CPASSERT(ASSOCIATED(qs_env))
2668 : CALL get_qs_env(qs_env, &
2669 : atomic_kind_set=atomic_kind_set, &
2670 : qs_kind_set=qs_kind_set, &
2671 : nkind=nkind, &
2672 : natom=natom, &
2673 : particle_set=particle_set, &
2674 : cell=cell, &
2675 : para_env=para_env, &
2676 : dft_control=dft_control, &
2677 : input=input, &
2678 : do_kpoints=do_kpoints, &
2679 : subsys=subsys, &
2680 : matrix_s_kp=matrix_s, &
2681 : sab_orb=sab_orb, &
2682 13695 : sap_ppnl=sap_ppnl)
2683 13695 : dft_section => section_vals_get_subs_vals(input, "DFT")
2684 13695 : CALL qs_subsys_get(subsys, particles=particles)
2685 :
2686 13695 : CALL get_qs_env(qs_env, rho=rho)
2687 13695 : CALL qs_rho_get(rho, rho_r=rho_r)
2688 :
2689 13695 : CALL get_effective_core_charges(qs_env, zcharge)
2690 :
2691 : ! Print the total density (electronic + core charge)
2692 13695 : IF (BTEST(cp_print_key_should_output(logger%iter_info, input, &
2693 : "DFT%PRINT%TOT_DENSITY_CUBE"), cp_p_file)) THEN
2694 82 : NULLIFY (rho_core, rho0_s_gs, rhoz_cneo_s_gs)
2695 82 : append_cube = section_get_lval(input, "DFT%PRINT%TOT_DENSITY_CUBE%APPEND")
2696 82 : my_pos_cube = "REWIND"
2697 82 : IF (append_cube) THEN
2698 0 : my_pos_cube = "APPEND"
2699 : END IF
2700 :
2701 : CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, rho_core=rho_core, &
2702 82 : rho0_s_gs=rho0_s_gs, rhoz_cneo_s_gs=rhoz_cneo_s_gs)
2703 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
2704 82 : pw_pools=pw_pools)
2705 82 : CALL auxbas_pw_pool%create_pw(wf_r)
2706 82 : IF (dft_control%qs_control%gapw) THEN
2707 0 : IF (dft_control%qs_control%gapw_control%nopaw_as_gpw) THEN
2708 0 : CALL pw_axpy(rho_core, rho0_s_gs)
2709 0 : IF (ASSOCIATED(rhoz_cneo_s_gs)) THEN
2710 0 : CALL pw_axpy(rhoz_cneo_s_gs, rho0_s_gs)
2711 : END IF
2712 0 : CALL pw_transfer(rho0_s_gs, wf_r)
2713 0 : CALL pw_axpy(rho_core, rho0_s_gs, -1.0_dp)
2714 0 : IF (ASSOCIATED(rhoz_cneo_s_gs)) THEN
2715 0 : CALL pw_axpy(rhoz_cneo_s_gs, rho0_s_gs, -1.0_dp)
2716 : END IF
2717 : ELSE
2718 0 : IF (ASSOCIATED(rhoz_cneo_s_gs)) THEN
2719 0 : CALL pw_axpy(rhoz_cneo_s_gs, rho0_s_gs)
2720 : END IF
2721 0 : CALL pw_transfer(rho0_s_gs, wf_r)
2722 0 : IF (ASSOCIATED(rhoz_cneo_s_gs)) THEN
2723 0 : CALL pw_axpy(rhoz_cneo_s_gs, rho0_s_gs, -1.0_dp)
2724 : END IF
2725 : END IF
2726 : ELSE
2727 82 : CALL pw_transfer(rho_core, wf_r)
2728 : END IF
2729 164 : DO ispin = 1, dft_control%nspins
2730 164 : CALL pw_axpy(rho_r(ispin), wf_r)
2731 : END DO
2732 82 : filename = "TOTAL_DENSITY"
2733 82 : mpi_io = .TRUE.
2734 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%TOT_DENSITY_CUBE", &
2735 : extension=".cube", middle_name=TRIM(filename), file_position=my_pos_cube, &
2736 82 : log_filename=.FALSE., mpi_io=mpi_io)
2737 : CALL cp_pw_to_cube(wf_r, unit_nr, "TOTAL DENSITY", &
2738 : particles=particles, zeff=zcharge, &
2739 : stride=section_get_ivals(dft_section, "PRINT%TOT_DENSITY_CUBE%STRIDE"), &
2740 : max_file_size_mb=section_get_rval(dft_section, "PRINT%TOT_DENSITY_CUBE%MAX_FILE_SIZE_MB"), &
2741 82 : mpi_io=mpi_io)
2742 : CALL cp_print_key_finished_output(unit_nr, logger, input, &
2743 82 : "DFT%PRINT%TOT_DENSITY_CUBE", mpi_io=mpi_io)
2744 82 : CALL auxbas_pw_pool%give_back_pw(wf_r)
2745 : END IF
2746 :
2747 13695 : e_density_section = cube_or_openpmd(input, str_e_density_cubes, str_e_density_openpmd, logger)
2748 :
2749 : ! Write cube file with electron density
2750 13695 : IF (e_density_section%do_output) THEN
2751 : CALL section_vals_val_get(dft_section, &
2752 : keyword_name=e_density_section%concat_to_relative("%DENSITY_INCLUDE"), &
2753 154 : c_val=print_density)
2754 : print_density = TRIM(print_density)
2755 : ! For openPMD, refer to access modes instead of APPEND key
2756 154 : IF (e_density_section%grid_output == grid_output_cubes) THEN
2757 154 : append_cube = section_get_lval(input, e_density_section%concat_to_absolute("%APPEND"))
2758 : END IF
2759 154 : my_pos_cube = "REWIND"
2760 154 : IF (append_cube) THEN
2761 0 : my_pos_cube = "APPEND"
2762 : END IF
2763 : ! Write the info on core densities for the interface between cp2k and the XRD code
2764 : ! together with the valence density they are used to compute the form factor (Fourier transform)
2765 154 : IF (e_density_section%grid_output == grid_output_cubes) THEN
2766 154 : xrd_interface = section_get_lval(input, e_density_section%concat_to_absolute("%XRD_INTERFACE"))
2767 : ELSE
2768 : ! Unimplemented for openPMD, since this does not use the regular routines
2769 : xrd_interface = .FALSE.
2770 : END IF
2771 :
2772 154 : IF (xrd_interface) THEN
2773 : !cube file only contains soft density (GAPW)
2774 2 : IF (dft_control%qs_control%gapw) print_density = "SOFT_DENSITY"
2775 :
2776 2 : filename = "ELECTRON_DENSITY"
2777 : unit_nr = cp_print_key_unit_nr(logger, input, e_density_section%absolute_section_key, &
2778 : extension=".xrd", middle_name=TRIM(filename), &
2779 2 : file_position=my_pos_cube, log_filename=.FALSE.)
2780 2 : ngto = section_get_ival(input, e_density_section%concat_to_absolute("%NGAUSS"))
2781 2 : IF (output_unit > 0) THEN
2782 1 : INQUIRE (UNIT=unit_nr, NAME=filename)
2783 : WRITE (UNIT=output_unit, FMT="(/,T2,A,/,/,T2,A)") &
2784 1 : "The electron density (atomic part) is written to the file:", &
2785 2 : TRIM(filename)
2786 : END IF
2787 :
2788 2 : xc_section => section_vals_get_subs_vals(input, "DFT%XC")
2789 2 : nkind = SIZE(atomic_kind_set)
2790 2 : IF (unit_nr > 0) THEN
2791 1 : WRITE (unit_nr, *) "Atomic (core) densities"
2792 1 : WRITE (unit_nr, *) "Unit cell"
2793 1 : WRITE (unit_nr, FMT="(3F20.12)") cell%hmat(1, 1), cell%hmat(1, 2), cell%hmat(1, 3)
2794 1 : WRITE (unit_nr, FMT="(3F20.12)") cell%hmat(2, 1), cell%hmat(2, 2), cell%hmat(2, 3)
2795 1 : WRITE (unit_nr, FMT="(3F20.12)") cell%hmat(3, 1), cell%hmat(3, 2), cell%hmat(3, 3)
2796 1 : WRITE (unit_nr, *) "Atomic types"
2797 1 : WRITE (unit_nr, *) nkind
2798 : END IF
2799 : ! calculate atomic density and core density
2800 16 : ALLOCATE (ppdens(ngto, 2, nkind), aedens(ngto, 2, nkind), ccdens(ngto, 2, nkind))
2801 6 : DO ikind = 1, nkind
2802 4 : atomic_kind => atomic_kind_set(ikind)
2803 4 : qs_kind => qs_kind_set(ikind)
2804 4 : CALL get_atomic_kind(atomic_kind, name=name, element_symbol=element_symbol)
2805 : CALL calculate_atomic_density(ppdens(:, :, ikind), atomic_kind, qs_kind, ngto, &
2806 4 : iunit=output_unit, confine=.TRUE.)
2807 : CALL calculate_atomic_density(aedens(:, :, ikind), atomic_kind, qs_kind, ngto, &
2808 4 : iunit=output_unit, allelectron=.TRUE., confine=.TRUE.)
2809 52 : ccdens(:, 1, ikind) = aedens(:, 1, ikind)
2810 52 : ccdens(:, 2, ikind) = 0._dp
2811 : CALL project_function_a(ccdens(1:ngto, 2, ikind), ccdens(1:ngto, 1, ikind), &
2812 4 : ppdens(1:ngto, 2, ikind), ppdens(1:ngto, 1, ikind), 0)
2813 52 : ccdens(:, 2, ikind) = aedens(:, 2, ikind) - ccdens(:, 2, ikind)
2814 4 : IF (unit_nr > 0) THEN
2815 2 : WRITE (unit_nr, FMT="(I6,A10,A20)") ikind, TRIM(element_symbol), TRIM(name)
2816 2 : WRITE (unit_nr, FMT="(I6)") ngto
2817 2 : WRITE (unit_nr, *) " Total density"
2818 26 : WRITE (unit_nr, FMT="(2G24.12)") (aedens(i, 1, ikind), aedens(i, 2, ikind), i=1, ngto)
2819 2 : WRITE (unit_nr, *) " Core density"
2820 26 : WRITE (unit_nr, FMT="(2G24.12)") (ccdens(i, 1, ikind), ccdens(i, 2, ikind), i=1, ngto)
2821 : END IF
2822 6 : NULLIFY (atomic_kind)
2823 : END DO
2824 :
2825 2 : IF (dft_control%qs_control%gapw) THEN
2826 2 : CALL get_qs_env(qs_env=qs_env, rho_atom_set=rho_atom_set)
2827 :
2828 2 : IF (unit_nr > 0) THEN
2829 1 : WRITE (unit_nr, *) "Coordinates and GAPW density"
2830 : END IF
2831 2 : np = particles%n_els
2832 6 : DO iat = 1, np
2833 4 : CALL get_atomic_kind(particles%els(iat)%atomic_kind, kind_number=ikind)
2834 4 : CALL get_qs_kind(qs_kind_set(ikind), grid_atom=grid_atom)
2835 4 : rho_atom => rho_atom_set(iat)
2836 4 : IF (ASSOCIATED(rho_atom%rho_rad_h(1)%r_coef)) THEN
2837 2 : nr = SIZE(rho_atom%rho_rad_h(1)%r_coef, 1)
2838 2 : niso = SIZE(rho_atom%rho_rad_h(1)%r_coef, 2)
2839 : ELSE
2840 2 : nr = 0
2841 2 : niso = 0
2842 : END IF
2843 4 : CALL para_env%sum(nr)
2844 4 : CALL para_env%sum(niso)
2845 :
2846 16 : ALLOCATE (bfun(nr, niso))
2847 4 : bfun = 0._dp
2848 8 : DO ispin = 1, dft_control%nspins
2849 8 : IF (ASSOCIATED(rho_atom%rho_rad_h(1)%r_coef)) THEN
2850 920 : bfun(:, :) = bfun + rho_atom%rho_rad_h(ispin)%r_coef - rho_atom%rho_rad_s(ispin)%r_coef
2851 : END IF
2852 : END DO
2853 4 : CALL para_env%sum(bfun)
2854 52 : ccdens(:, 1, ikind) = ppdens(:, 1, ikind)
2855 52 : ccdens(:, 2, ikind) = 0._dp
2856 4 : IF (unit_nr > 0) THEN
2857 8 : WRITE (unit_nr, '(I10,I5,3f12.6)') iat, ikind, particles%els(iat)%r
2858 : END IF
2859 40 : DO iso = 1, niso
2860 36 : l = indso(1, iso)
2861 36 : CALL project_function_b(ccdens(:, 2, ikind), ccdens(:, 1, ikind), bfun(:, iso), grid_atom, l)
2862 40 : IF (unit_nr > 0) THEN
2863 18 : WRITE (unit_nr, FMT="(3I6)") iso, l, ngto
2864 234 : WRITE (unit_nr, FMT="(2G24.12)") (ccdens(i, 1, ikind), ccdens(i, 2, ikind), i=1, ngto)
2865 : END IF
2866 : END DO
2867 10 : DEALLOCATE (bfun)
2868 : END DO
2869 : ELSE
2870 0 : IF (unit_nr > 0) THEN
2871 0 : WRITE (unit_nr, *) "Coordinates"
2872 0 : np = particles%n_els
2873 0 : DO iat = 1, np
2874 0 : CALL get_atomic_kind(particles%els(iat)%atomic_kind, kind_number=ikind)
2875 0 : WRITE (unit_nr, '(I10,I5,3f12.6)') iat, ikind, particles%els(iat)%r
2876 : END DO
2877 : END IF
2878 : END IF
2879 :
2880 2 : DEALLOCATE (ppdens, aedens, ccdens)
2881 :
2882 : CALL cp_print_key_finished_output(unit_nr, logger, input, &
2883 2 : e_density_section%absolute_section_key)
2884 :
2885 : END IF
2886 154 : IF (dft_control%qs_control%gapw .AND. print_density == "TOTAL_DENSITY") THEN
2887 : ! total density in g-space not implemented for k-points
2888 8 : CPASSERT(.NOT. do_kpoints)
2889 : ! Print total electronic density
2890 : CALL get_qs_env(qs_env=qs_env, &
2891 8 : pw_env=pw_env)
2892 : CALL pw_env_get(pw_env=pw_env, &
2893 : auxbas_pw_pool=auxbas_pw_pool, &
2894 8 : pw_pools=pw_pools)
2895 8 : CALL auxbas_pw_pool%create_pw(pw=rho_elec_rspace)
2896 8 : CALL pw_zero(rho_elec_rspace)
2897 8 : CALL auxbas_pw_pool%create_pw(pw=rho_elec_gspace)
2898 8 : CALL pw_zero(rho_elec_gspace)
2899 : CALL get_pw_grid_info(pw_grid=rho_elec_gspace%pw_grid, &
2900 : dr=dr, &
2901 8 : vol=volume)
2902 32 : q_max = SQRT(SUM((pi/dr(:))**2))
2903 : CALL calculate_rhotot_elec_gspace(qs_env=qs_env, &
2904 : auxbas_pw_pool=auxbas_pw_pool, &
2905 : rhotot_elec_gspace=rho_elec_gspace, &
2906 : q_max=q_max, &
2907 : rho_hard=rho_hard, &
2908 8 : rho_soft=rho_soft)
2909 8 : rho_total = rho_hard + rho_soft
2910 : CALL get_pw_grid_info(pw_grid=rho_elec_gspace%pw_grid, &
2911 8 : vol=volume)
2912 : ! rhotot pw coefficients are by default scaled by grid volume
2913 : ! need to undo this to get proper charge from printed cube
2914 8 : CALL pw_scale(rho_elec_gspace, 1.0_dp/volume)
2915 :
2916 8 : CALL pw_transfer(rho_elec_gspace, rho_elec_rspace)
2917 8 : rho_total_rspace = pw_integrate_function(rho_elec_rspace, isign=-1)
2918 8 : filename = "TOTAL_ELECTRON_DENSITY"
2919 8 : mpi_io = .TRUE.
2920 : unit_nr = e_density_section%print_key_unit_nr( &
2921 : logger, &
2922 : input, &
2923 : e_density_section%absolute_section_key, &
2924 : extension=".cube", &
2925 : middle_name=TRIM(filename), &
2926 : file_position=my_pos_cube, &
2927 : log_filename=.FALSE., &
2928 : mpi_io=mpi_io, &
2929 : fout=mpi_filename, &
2930 : openpmd_basename="dft-total-electron-density", &
2931 : openpmd_unit_dimension=openpmd_unit_dimension_density, &
2932 : openpmd_unit_si=openpmd_unit_si_density, &
2933 8 : sim_time=qs_env%sim_time)
2934 8 : IF (output_unit > 0) THEN
2935 4 : IF (.NOT. mpi_io) THEN
2936 0 : INQUIRE (UNIT=unit_nr, NAME=filename)
2937 : ELSE
2938 4 : filename = mpi_filename
2939 : END IF
2940 : CALL print_density_output_message(output_unit, "The total electron density", &
2941 4 : e_density_section, filename)
2942 : WRITE (UNIT=output_unit, FMT="(/,(T2,A,F20.10))") &
2943 4 : "q(max) [1/Angstrom] :", q_max/angstrom, &
2944 4 : "Soft electronic charge (G-space) :", rho_soft, &
2945 4 : "Hard electronic charge (G-space) :", rho_hard, &
2946 4 : "Total electronic charge (G-space):", rho_total, &
2947 8 : "Total electronic charge (R-space):", rho_total_rspace
2948 : END IF
2949 : CALL e_density_section%write_pw(rho_elec_rspace, unit_nr, "TOTAL ELECTRON DENSITY", &
2950 : particles=particles, zeff=zcharge, &
2951 8 : stride=section_get_ivals(dft_section, e_density_section%concat_to_relative("%STRIDE")), mpi_io=mpi_io)
2952 : CALL e_density_section%print_key_finished_output(unit_nr, logger, input, &
2953 8 : e_density_section%absolute_section_key, mpi_io=mpi_io)
2954 : ! Print total spin density for spin-polarized systems
2955 8 : IF (dft_control%nspins > 1) THEN
2956 6 : CALL pw_zero(rho_elec_gspace)
2957 6 : CALL pw_zero(rho_elec_rspace)
2958 : CALL calculate_rhotot_elec_gspace(qs_env=qs_env, &
2959 : auxbas_pw_pool=auxbas_pw_pool, &
2960 : rhotot_elec_gspace=rho_elec_gspace, &
2961 : q_max=q_max, &
2962 : rho_hard=rho_hard, &
2963 : rho_soft=rho_soft, &
2964 6 : fsign=-1.0_dp)
2965 6 : rho_total = rho_hard + rho_soft
2966 :
2967 : ! rhotot pw coefficients are by default scaled by grid volume
2968 : ! need to undo this to get proper charge from printed cube
2969 6 : CALL pw_scale(rho_elec_gspace, 1.0_dp/volume)
2970 :
2971 6 : CALL pw_transfer(rho_elec_gspace, rho_elec_rspace)
2972 6 : rho_total_rspace = pw_integrate_function(rho_elec_rspace, isign=-1)
2973 6 : filename = "TOTAL_SPIN_DENSITY"
2974 6 : mpi_io = .TRUE.
2975 : unit_nr = e_density_section%print_key_unit_nr( &
2976 : logger, &
2977 : input, &
2978 : e_density_section%absolute_section_key, &
2979 : extension=".cube", &
2980 : middle_name=TRIM(filename), &
2981 : file_position=my_pos_cube, &
2982 : log_filename=.FALSE., &
2983 : mpi_io=mpi_io, &
2984 : fout=mpi_filename, &
2985 : openpmd_basename="dft-total-spin-density", &
2986 : openpmd_unit_dimension=openpmd_unit_dimension_density, &
2987 : openpmd_unit_si=openpmd_unit_si_density, &
2988 6 : sim_time=qs_env%sim_time)
2989 6 : IF (output_unit > 0) THEN
2990 3 : IF (.NOT. mpi_io .AND. e_density_section%grid_output == grid_output_cubes) THEN
2991 0 : INQUIRE (UNIT=unit_nr, NAME=filename)
2992 : ELSE
2993 3 : filename = mpi_filename
2994 : END IF
2995 : CALL print_density_output_message(output_unit, "The total spin density", &
2996 3 : e_density_section, filename)
2997 : WRITE (UNIT=output_unit, FMT="(/,(T2,A,F20.10))") &
2998 3 : "q(max) [1/Angstrom] :", q_max/angstrom, &
2999 3 : "Soft part of the spin density (G-space):", rho_soft, &
3000 3 : "Hard part of the spin density (G-space):", rho_hard, &
3001 3 : "Total spin density (G-space) :", rho_total, &
3002 6 : "Total spin density (R-space) :", rho_total_rspace
3003 : END IF
3004 : CALL e_density_section%write_pw(rho_elec_rspace, unit_nr, "TOTAL SPIN DENSITY", &
3005 : particles=particles, zeff=zcharge, &
3006 6 : stride=section_get_ivals(dft_section, e_density_section%concat_to_relative("%STRIDE")), mpi_io=mpi_io)
3007 : CALL e_density_section%print_key_finished_output(unit_nr, logger, input, &
3008 6 : e_density_section%absolute_section_key, mpi_io=mpi_io)
3009 : END IF
3010 8 : CALL auxbas_pw_pool%give_back_pw(rho_elec_gspace)
3011 8 : CALL auxbas_pw_pool%give_back_pw(rho_elec_rspace)
3012 :
3013 146 : ELSE IF (print_density == "SOFT_DENSITY" .OR. .NOT. dft_control%qs_control%gapw) THEN
3014 142 : IF (dft_control%nspins > 1) THEN
3015 : CALL get_qs_env(qs_env=qs_env, &
3016 48 : pw_env=pw_env)
3017 : CALL pw_env_get(pw_env=pw_env, &
3018 : auxbas_pw_pool=auxbas_pw_pool, &
3019 48 : pw_pools=pw_pools)
3020 48 : CALL auxbas_pw_pool%create_pw(pw=rho_elec_rspace)
3021 48 : CALL pw_copy(rho_r(1), rho_elec_rspace)
3022 48 : CALL pw_axpy(rho_r(2), rho_elec_rspace)
3023 48 : filename = "ELECTRON_DENSITY"
3024 48 : mpi_io = .TRUE.
3025 : unit_nr = e_density_section%print_key_unit_nr( &
3026 : logger, &
3027 : input, &
3028 : e_density_section%absolute_section_key, &
3029 : extension=".cube", &
3030 : middle_name=TRIM(filename), &
3031 : file_position=my_pos_cube, &
3032 : log_filename=.FALSE., &
3033 : mpi_io=mpi_io, &
3034 : fout=mpi_filename, &
3035 : openpmd_basename="dft-electron-density", &
3036 : openpmd_unit_dimension=openpmd_unit_dimension_density, &
3037 : openpmd_unit_si=openpmd_unit_si_density, &
3038 48 : sim_time=qs_env%sim_time)
3039 48 : IF (output_unit > 0) THEN
3040 24 : IF (.NOT. mpi_io .AND. e_density_section%grid_output == grid_output_cubes) THEN
3041 0 : INQUIRE (UNIT=unit_nr, NAME=filename)
3042 : ELSE
3043 24 : filename = mpi_filename
3044 : END IF
3045 : CALL print_density_output_message(output_unit, "The sum of alpha and beta density", &
3046 24 : e_density_section, filename)
3047 : END IF
3048 : CALL e_density_section%write_pw(rho_elec_rspace, unit_nr, "SUM OF ALPHA AND BETA DENSITY", &
3049 : particles=particles, zeff=zcharge, stride=section_get_ivals(dft_section, e_density_section%concat_to_relative("%STRIDE")), &
3050 48 : mpi_io=mpi_io)
3051 : CALL e_density_section%print_key_finished_output(unit_nr, logger, input, &
3052 48 : e_density_section%absolute_section_key, mpi_io=mpi_io)
3053 48 : CALL pw_copy(rho_r(1), rho_elec_rspace)
3054 48 : CALL pw_axpy(rho_r(2), rho_elec_rspace, alpha=-1.0_dp)
3055 48 : filename = "SPIN_DENSITY"
3056 48 : mpi_io = .TRUE.
3057 : unit_nr = e_density_section%print_key_unit_nr( &
3058 : logger, &
3059 : input, &
3060 : e_density_section%absolute_section_key, &
3061 : extension=".cube", &
3062 : middle_name=TRIM(filename), &
3063 : file_position=my_pos_cube, &
3064 : log_filename=.FALSE., &
3065 : mpi_io=mpi_io, &
3066 : fout=mpi_filename, &
3067 : openpmd_basename="dft-spin-density", &
3068 : openpmd_unit_dimension=openpmd_unit_dimension_density, &
3069 : openpmd_unit_si=openpmd_unit_si_density, &
3070 48 : sim_time=qs_env%sim_time)
3071 48 : IF (output_unit > 0) THEN
3072 24 : IF (.NOT. mpi_io .AND. e_density_section%grid_output == grid_output_cubes) THEN
3073 0 : INQUIRE (UNIT=unit_nr, NAME=filename)
3074 : ELSE
3075 24 : filename = mpi_filename
3076 : END IF
3077 : CALL print_density_output_message(output_unit, "The spin density", &
3078 24 : e_density_section, filename)
3079 : END IF
3080 : CALL e_density_section%write_pw(rho_elec_rspace, unit_nr, "SPIN DENSITY", &
3081 : particles=particles, zeff=zcharge, &
3082 48 : stride=section_get_ivals(dft_section, e_density_section%concat_to_relative("%STRIDE")), mpi_io=mpi_io)
3083 : CALL e_density_section%print_key_finished_output(unit_nr, logger, input, &
3084 48 : e_density_section%absolute_section_key, mpi_io=mpi_io)
3085 48 : CALL auxbas_pw_pool%give_back_pw(rho_elec_rspace)
3086 : ELSE
3087 94 : filename = "ELECTRON_DENSITY"
3088 94 : mpi_io = .TRUE.
3089 : unit_nr = e_density_section%print_key_unit_nr( &
3090 : logger, &
3091 : input, &
3092 : e_density_section%absolute_section_key, &
3093 : extension=".cube", &
3094 : middle_name=TRIM(filename), &
3095 : file_position=my_pos_cube, &
3096 : log_filename=.FALSE., &
3097 : mpi_io=mpi_io, &
3098 : fout=mpi_filename, &
3099 : openpmd_basename="dft-electron-density", &
3100 : openpmd_unit_dimension=openpmd_unit_dimension_density, &
3101 : openpmd_unit_si=openpmd_unit_si_density, &
3102 94 : sim_time=qs_env%sim_time)
3103 94 : IF (output_unit > 0) THEN
3104 47 : IF (.NOT. mpi_io .AND. e_density_section%grid_output == grid_output_cubes) THEN
3105 0 : INQUIRE (UNIT=unit_nr, NAME=filename)
3106 : ELSE
3107 47 : filename = mpi_filename
3108 : END IF
3109 : CALL print_density_output_message(output_unit, "The electron density", &
3110 47 : e_density_section, filename)
3111 : END IF
3112 : CALL e_density_section%write_pw(rho_r(1), unit_nr, "ELECTRON DENSITY", &
3113 : particles=particles, zeff=zcharge, &
3114 94 : stride=section_get_ivals(dft_section, e_density_section%concat_to_relative("%STRIDE")), mpi_io=mpi_io)
3115 : CALL e_density_section%print_key_finished_output(unit_nr, logger, input, &
3116 94 : e_density_section%absolute_section_key, mpi_io=mpi_io)
3117 : END IF ! nspins
3118 :
3119 4 : ELSE IF (dft_control%qs_control%gapw .AND. print_density == "TOTAL_HARD_APPROX") THEN
3120 4 : CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, rho0_mpole=rho0_mpole, natom=natom)
3121 4 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, pw_pools=pw_pools)
3122 4 : CALL auxbas_pw_pool%create_pw(rho_elec_rspace)
3123 :
3124 4 : NULLIFY (my_Q0)
3125 12 : ALLOCATE (my_Q0(natom))
3126 16 : my_Q0 = 0.0_dp
3127 :
3128 : ! (eta/pi)**3: normalization for 3d gaussian of form exp(-eta*r**2)
3129 4 : norm_factor = SQRT((rho0_mpole%zet0_h/pi)**3)
3130 :
3131 : ! store hard part of electronic density in array
3132 16 : DO iat = 1, natom
3133 34 : my_Q0(iat) = SUM(rho0_mpole%mp_rho(iat)%Q0(1:dft_control%nspins))*norm_factor
3134 : END DO
3135 : ! multiply coeff with gaussian and put on realspace grid
3136 : ! coeff is the gaussian prefactor, eta the gaussian exponent
3137 4 : CALL calculate_rho_resp_all(rho_elec_rspace, coeff=my_Q0, natom=natom, eta=rho0_mpole%zet0_h, qs_env=qs_env)
3138 4 : rho_hard = pw_integrate_function(rho_elec_rspace, isign=-1)
3139 :
3140 4 : rho_soft = 0.0_dp
3141 10 : DO ispin = 1, dft_control%nspins
3142 6 : CALL pw_axpy(rho_r(ispin), rho_elec_rspace)
3143 10 : rho_soft = rho_soft + pw_integrate_function(rho_r(ispin), isign=-1)
3144 : END DO
3145 :
3146 4 : rho_total_rspace = rho_soft + rho_hard
3147 :
3148 4 : filename = "ELECTRON_DENSITY"
3149 4 : mpi_io = .TRUE.
3150 : unit_nr = e_density_section%print_key_unit_nr( &
3151 : logger, &
3152 : input, &
3153 : e_density_section%absolute_section_key, &
3154 : extension=".cube", &
3155 : middle_name=TRIM(filename), &
3156 : file_position=my_pos_cube, &
3157 : log_filename=.FALSE., &
3158 : mpi_io=mpi_io, &
3159 : fout=mpi_filename, &
3160 : openpmd_basename="dft-electron-density", &
3161 : openpmd_unit_dimension=openpmd_unit_dimension_density, &
3162 : openpmd_unit_si=openpmd_unit_si_density, &
3163 4 : sim_time=qs_env%sim_time)
3164 4 : IF (output_unit > 0) THEN
3165 2 : IF (.NOT. mpi_io .AND. e_density_section%grid_output == grid_output_cubes) THEN
3166 0 : INQUIRE (UNIT=unit_nr, NAME=filename)
3167 : ELSE
3168 2 : filename = mpi_filename
3169 : END IF
3170 : CALL print_density_output_message(output_unit, "The electron density", &
3171 2 : e_density_section, filename)
3172 : WRITE (UNIT=output_unit, FMT="(/,(T2,A,F20.10))") &
3173 2 : "Soft electronic charge (R-space) :", rho_soft, &
3174 2 : "Hard electronic charge (R-space) :", rho_hard, &
3175 4 : "Total electronic charge (R-space):", rho_total_rspace
3176 : END IF
3177 : CALL e_density_section%write_pw(rho_elec_rspace, unit_nr, "ELECTRON DENSITY", &
3178 : particles=particles, zeff=zcharge, stride=section_get_ivals(dft_section, e_density_section%concat_to_relative("%STRIDE")), &
3179 4 : mpi_io=mpi_io)
3180 : CALL e_density_section%print_key_finished_output(unit_nr, logger, input, &
3181 4 : e_density_section%absolute_section_key, mpi_io=mpi_io)
3182 :
3183 : !------------
3184 4 : IF (dft_control%nspins > 1) THEN
3185 8 : DO iat = 1, natom
3186 8 : my_Q0(iat) = (rho0_mpole%mp_rho(iat)%Q0(1) - rho0_mpole%mp_rho(iat)%Q0(2))*norm_factor
3187 : END DO
3188 2 : CALL pw_zero(rho_elec_rspace)
3189 2 : CALL calculate_rho_resp_all(rho_elec_rspace, coeff=my_Q0, natom=natom, eta=rho0_mpole%zet0_h, qs_env=qs_env)
3190 2 : rho_hard = pw_integrate_function(rho_elec_rspace, isign=-1)
3191 :
3192 2 : CALL pw_axpy(rho_r(1), rho_elec_rspace)
3193 2 : CALL pw_axpy(rho_r(2), rho_elec_rspace, alpha=-1.0_dp)
3194 : rho_soft = pw_integrate_function(rho_r(1), isign=-1) &
3195 2 : - pw_integrate_function(rho_r(2), isign=-1)
3196 :
3197 2 : rho_total_rspace = rho_soft + rho_hard
3198 :
3199 2 : filename = "SPIN_DENSITY"
3200 2 : mpi_io = .TRUE.
3201 : unit_nr = e_density_section%print_key_unit_nr( &
3202 : logger, &
3203 : input, &
3204 : e_density_section%absolute_section_key, &
3205 : extension=".cube", &
3206 : middle_name=TRIM(filename), &
3207 : file_position=my_pos_cube, &
3208 : log_filename=.FALSE., &
3209 : mpi_io=mpi_io, &
3210 : fout=mpi_filename, &
3211 : openpmd_basename="dft-spin-density", &
3212 : openpmd_unit_dimension=openpmd_unit_dimension_density, &
3213 : openpmd_unit_si=openpmd_unit_si_density, &
3214 2 : sim_time=qs_env%sim_time)
3215 2 : IF (output_unit > 0) THEN
3216 1 : IF (.NOT. mpi_io .AND. e_density_section%grid_output == grid_output_cubes) THEN
3217 0 : INQUIRE (UNIT=unit_nr, NAME=filename)
3218 : ELSE
3219 1 : filename = mpi_filename
3220 : END IF
3221 : CALL print_density_output_message(output_unit, "The spin density", &
3222 1 : e_density_section, filename)
3223 : WRITE (UNIT=output_unit, FMT="(/,(T2,A,F20.10))") &
3224 1 : "Soft part of the spin density :", rho_soft, &
3225 1 : "Hard part of the spin density :", rho_hard, &
3226 2 : "Total spin density (R-space) :", rho_total_rspace
3227 : END IF
3228 : CALL e_density_section%write_pw(rho_elec_rspace, unit_nr, "SPIN DENSITY", &
3229 : particles=particles, zeff=zcharge, &
3230 2 : stride=section_get_ivals(dft_section, e_density_section%concat_to_relative("%STRIDE")), mpi_io=mpi_io)
3231 : CALL e_density_section%print_key_finished_output(unit_nr, logger, input, &
3232 2 : e_density_section%absolute_section_key, mpi_io=mpi_io)
3233 : END IF ! nspins
3234 4 : CALL auxbas_pw_pool%give_back_pw(rho_elec_rspace)
3235 4 : DEALLOCATE (my_Q0)
3236 : END IF ! print_density
3237 : END IF ! print key
3238 :
3239 : IF (BTEST(cp_print_key_should_output(logger%iter_info, &
3240 13695 : dft_section, "PRINT%ENERGY_WINDOWS"), cp_p_file) .AND. .NOT. do_kpoints) THEN
3241 90 : CALL energy_windows(qs_env)
3242 : END IF
3243 :
3244 : ! Print the hartree potential
3245 13695 : IF (BTEST(cp_print_key_should_output(logger%iter_info, input, &
3246 : "DFT%PRINT%V_HARTREE_CUBE"), cp_p_file)) THEN
3247 :
3248 : CALL get_qs_env(qs_env=qs_env, &
3249 : pw_env=pw_env, &
3250 114 : v_hartree_rspace=v_hartree_rspace)
3251 114 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
3252 114 : CALL auxbas_pw_pool%create_pw(aux_r)
3253 :
3254 114 : append_cube = section_get_lval(input, "DFT%PRINT%V_HARTREE_CUBE%APPEND")
3255 114 : my_pos_cube = "REWIND"
3256 114 : IF (append_cube) THEN
3257 0 : my_pos_cube = "APPEND"
3258 : END IF
3259 114 : mpi_io = .TRUE.
3260 114 : CALL get_qs_env(qs_env=qs_env, pw_env=pw_env)
3261 114 : CALL pw_env_get(pw_env)
3262 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%V_HARTREE_CUBE", &
3263 114 : extension=".cube", middle_name="v_hartree", file_position=my_pos_cube, mpi_io=mpi_io)
3264 114 : udvol = 1.0_dp/v_hartree_rspace%pw_grid%dvol
3265 :
3266 114 : CALL pw_copy(v_hartree_rspace, aux_r)
3267 114 : CALL pw_scale(aux_r, udvol)
3268 :
3269 : CALL cp_pw_to_cube(aux_r, unit_nr, "HARTREE POTENTIAL", particles=particles, zeff=zcharge, &
3270 : stride=section_get_ivals(dft_section, "PRINT%V_HARTREE_CUBE%STRIDE"), &
3271 : max_file_size_mb=section_get_rval(dft_section, "PRINT%V_HARTREE_CUBE%MAX_FILE_SIZE_MB"), &
3272 114 : mpi_io=mpi_io)
3273 : CALL cp_print_key_finished_output(unit_nr, logger, input, &
3274 114 : "DFT%PRINT%V_HARTREE_CUBE", mpi_io=mpi_io)
3275 :
3276 114 : CALL auxbas_pw_pool%give_back_pw(aux_r)
3277 : END IF
3278 :
3279 : ! Print the external potential
3280 13695 : IF (BTEST(cp_print_key_should_output(logger%iter_info, input, &
3281 : "DFT%PRINT%EXTERNAL_POTENTIAL_CUBE"), cp_p_file)) THEN
3282 86 : IF (dft_control%apply_external_potential) THEN
3283 4 : CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, vee=vee)
3284 4 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
3285 4 : CALL auxbas_pw_pool%create_pw(aux_r)
3286 :
3287 4 : append_cube = section_get_lval(input, "DFT%PRINT%EXTERNAL_POTENTIAL_CUBE%APPEND")
3288 4 : my_pos_cube = "REWIND"
3289 4 : IF (append_cube) THEN
3290 0 : my_pos_cube = "APPEND"
3291 : END IF
3292 4 : mpi_io = .TRUE.
3293 4 : CALL pw_env_get(pw_env)
3294 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%EXTERNAL_POTENTIAL_CUBE", &
3295 4 : extension=".cube", middle_name="ext_pot", file_position=my_pos_cube, mpi_io=mpi_io)
3296 :
3297 4 : CALL pw_copy(vee, aux_r)
3298 :
3299 : CALL cp_pw_to_cube(aux_r, unit_nr, "EXTERNAL POTENTIAL", particles=particles, zeff=zcharge, &
3300 : stride=section_get_ivals(dft_section, "PRINT%EXTERNAL_POTENTIAL_CUBE%STRIDE"), &
3301 : max_file_size_mb=section_get_rval(dft_section, "PRINT%EXTERNAL_POTENTIAL_CUBE%MAX_FILE_SIZE_MB"), &
3302 4 : mpi_io=mpi_io)
3303 : CALL cp_print_key_finished_output(unit_nr, logger, input, &
3304 4 : "DFT%PRINT%EXTERNAL_POTENTIAL_CUBE", mpi_io=mpi_io)
3305 :
3306 4 : CALL auxbas_pw_pool%give_back_pw(aux_r)
3307 : END IF
3308 : END IF
3309 :
3310 : ! Print the Electrical Field Components
3311 13695 : IF (BTEST(cp_print_key_should_output(logger%iter_info, input, &
3312 : "DFT%PRINT%EFIELD_CUBE"), cp_p_file)) THEN
3313 :
3314 82 : CALL get_qs_env(qs_env=qs_env, pw_env=pw_env)
3315 82 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
3316 82 : CALL auxbas_pw_pool%create_pw(aux_r)
3317 82 : CALL auxbas_pw_pool%create_pw(aux_g)
3318 :
3319 82 : append_cube = section_get_lval(input, "DFT%PRINT%EFIELD_CUBE%APPEND")
3320 82 : my_pos_cube = "REWIND"
3321 82 : IF (append_cube) THEN
3322 0 : my_pos_cube = "APPEND"
3323 : END IF
3324 : CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, &
3325 82 : v_hartree_rspace=v_hartree_rspace)
3326 82 : CALL pw_env_get(pw_env)
3327 82 : udvol = 1.0_dp/v_hartree_rspace%pw_grid%dvol
3328 328 : DO id = 1, 3
3329 246 : mpi_io = .TRUE.
3330 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%EFIELD_CUBE", &
3331 : extension=".cube", middle_name="efield_"//cdir(id), file_position=my_pos_cube, &
3332 246 : mpi_io=mpi_io)
3333 :
3334 246 : CALL pw_transfer(v_hartree_rspace, aux_g)
3335 246 : nd = 0
3336 246 : nd(id) = 1
3337 246 : CALL pw_derive(aux_g, nd)
3338 246 : CALL pw_transfer(aux_g, aux_r)
3339 246 : CALL pw_scale(aux_r, udvol)
3340 :
3341 : CALL cp_pw_to_cube(aux_r, unit_nr, "ELECTRIC FIELD", particles=particles, zeff=zcharge, &
3342 : stride=section_get_ivals(dft_section, "PRINT%EFIELD_CUBE%STRIDE"), &
3343 : max_file_size_mb=section_get_rval(dft_section, "PRINT%EFIELD_CUBE%MAX_FILE_SIZE_MB"), &
3344 246 : mpi_io=mpi_io)
3345 : CALL cp_print_key_finished_output(unit_nr, logger, input, &
3346 328 : "DFT%PRINT%EFIELD_CUBE", mpi_io=mpi_io)
3347 : END DO
3348 :
3349 82 : CALL auxbas_pw_pool%give_back_pw(aux_r)
3350 82 : CALL auxbas_pw_pool%give_back_pw(aux_g)
3351 : END IF
3352 :
3353 : ! Write cube files from the local energy
3354 13695 : CALL qs_scf_post_local_energy(input, logger, qs_env)
3355 :
3356 : ! Write cube files from the local stress tensor
3357 13695 : CALL qs_scf_post_local_stress(input, logger, qs_env)
3358 :
3359 : ! Write cube files from the implicit Poisson solver
3360 13695 : CALL qs_scf_post_ps_implicit(input, logger, qs_env)
3361 :
3362 : ! post SCF finite-volume Kubo transport
3363 13695 : CALL qs_scf_post_kubo_transport(qs_env)
3364 :
3365 : ! post SCF Transport
3366 13695 : CALL qs_scf_post_transport(qs_env)
3367 :
3368 13695 : CALL section_vals_val_get(input, "DFT%PRINT%AO_MATRICES%OMIT_HEADERS", l_val=omit_headers)
3369 : ! Write the density matrices
3370 13695 : IF (BTEST(cp_print_key_should_output(logger%iter_info, input, &
3371 : "DFT%PRINT%AO_MATRICES/DENSITY"), cp_p_file)) THEN
3372 : iw = cp_print_key_unit_nr(logger, input, "DFT%PRINT%AO_MATRICES/DENSITY", &
3373 4 : extension=".Log")
3374 4 : CALL section_vals_val_get(input, "DFT%PRINT%AO_MATRICES%NDIGITS", i_val=after)
3375 4 : CALL qs_rho_get(rho, rho_ao_kp=rho_ao)
3376 4 : after = MIN(MAX(after, 1), 16)
3377 8 : DO ispin = 1, dft_control%nspins
3378 12 : DO img = 1, dft_control%nimages
3379 : CALL cp_dbcsr_write_sparse_matrix(rho_ao(ispin, img)%matrix, 4, after, qs_env, &
3380 8 : para_env, output_unit=iw, omit_headers=omit_headers)
3381 : END DO
3382 : END DO
3383 : CALL cp_print_key_finished_output(iw, logger, input, &
3384 4 : "DFT%PRINT%AO_MATRICES/DENSITY")
3385 : END IF
3386 :
3387 : ! Write the Kohn-Sham matrices
3388 : write_ks = BTEST(cp_print_key_should_output(logger%iter_info, input, &
3389 13695 : "DFT%PRINT%AO_MATRICES/KOHN_SHAM_MATRIX"), cp_p_file)
3390 : write_xc = BTEST(cp_print_key_should_output(logger%iter_info, input, &
3391 13695 : "DFT%PRINT%AO_MATRICES/MATRIX_VXC"), cp_p_file)
3392 : ! we need to update stuff before writing, potentially computing the matrix_vxc
3393 13695 : IF (write_ks .OR. write_xc) THEN
3394 4 : IF (write_xc) qs_env%requires_matrix_vxc = .TRUE.
3395 4 : CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.)
3396 : CALL qs_ks_update_qs_env(qs_env, calculate_forces=.FALSE., &
3397 4 : just_energy=.FALSE.)
3398 4 : IF (write_xc) qs_env%requires_matrix_vxc = .FALSE.
3399 : END IF
3400 :
3401 : ! Write the Kohn-Sham matrices
3402 13695 : IF (write_ks) THEN
3403 : iw = cp_print_key_unit_nr(logger, input, "DFT%PRINT%AO_MATRICES/KOHN_SHAM_MATRIX", &
3404 4 : extension=".Log")
3405 4 : CALL get_qs_env(qs_env=qs_env, matrix_ks_kp=ks_rmpv)
3406 4 : CALL section_vals_val_get(input, "DFT%PRINT%AO_MATRICES%NDIGITS", i_val=after)
3407 4 : after = MIN(MAX(after, 1), 16)
3408 8 : DO ispin = 1, dft_control%nspins
3409 12 : DO img = 1, dft_control%nimages
3410 : CALL cp_dbcsr_write_sparse_matrix(ks_rmpv(ispin, img)%matrix, 4, after, qs_env, &
3411 8 : para_env, output_unit=iw, omit_headers=omit_headers)
3412 : END DO
3413 : END DO
3414 : CALL cp_print_key_finished_output(iw, logger, input, &
3415 4 : "DFT%PRINT%AO_MATRICES/KOHN_SHAM_MATRIX")
3416 : END IF
3417 :
3418 : ! write csr matrices
3419 : ! matrices in terms of the PAO basis will be taken care of in pao_post_scf.
3420 13695 : IF (.NOT. dft_control%qs_control%pao) THEN
3421 13183 : CALL write_ks_matrix_csr(qs_env, input)
3422 13183 : CALL write_s_matrix_csr(qs_env, input)
3423 13183 : CALL write_hcore_matrix_csr(qs_env, input)
3424 13183 : CALL write_p_matrix_csr(qs_env, input)
3425 : END IF
3426 :
3427 : ! write adjacency matrix
3428 13695 : CALL write_adjacency_matrix(qs_env, input)
3429 :
3430 : ! Write the xc matrix
3431 13695 : IF (write_xc) THEN
3432 0 : CALL get_qs_env(qs_env=qs_env, matrix_vxc_kp=matrix_vxc)
3433 0 : CPASSERT(ASSOCIATED(matrix_vxc))
3434 : iw = cp_print_key_unit_nr(logger, input, "DFT%PRINT%AO_MATRICES/MATRIX_VXC", &
3435 0 : extension=".Log")
3436 0 : CALL section_vals_val_get(input, "DFT%PRINT%AO_MATRICES%NDIGITS", i_val=after)
3437 0 : after = MIN(MAX(after, 1), 16)
3438 0 : DO ispin = 1, dft_control%nspins
3439 0 : DO img = 1, dft_control%nimages
3440 : CALL cp_dbcsr_write_sparse_matrix(matrix_vxc(ispin, img)%matrix, 4, after, qs_env, &
3441 0 : para_env, output_unit=iw, omit_headers=omit_headers)
3442 : END DO
3443 : END DO
3444 : CALL cp_print_key_finished_output(iw, logger, input, &
3445 0 : "DFT%PRINT%AO_MATRICES/MATRIX_VXC")
3446 : END IF
3447 :
3448 : ! Write the [H,r] commutator matrices
3449 13695 : IF (BTEST(cp_print_key_should_output(logger%iter_info, input, &
3450 : "DFT%PRINT%AO_MATRICES/COMMUTATOR_HR"), cp_p_file)) THEN
3451 : iw = cp_print_key_unit_nr(logger, input, "DFT%PRINT%AO_MATRICES/COMMUTATOR_HR", &
3452 2 : extension=".Log")
3453 2 : CALL section_vals_val_get(input, "DFT%PRINT%AO_MATRICES%NDIGITS", i_val=after)
3454 2 : NULLIFY (matrix_hr)
3455 2 : CALL dbcsr_allocate_matrix_set(matrix_hr, 3)
3456 8 : DO img = 1, 3
3457 6 : ALLOCATE (matrix_hr(img)%matrix)
3458 : CALL dbcsr_create(matrix_hr(img)%matrix, template=matrix_s(1, 1)%matrix, &
3459 6 : name="COMMUTATOR", matrix_type=dbcsr_type_antisymmetric)
3460 6 : CALL cp_dbcsr_alloc_block_from_nbl(matrix_hr(img)%matrix, sab_orb)
3461 8 : CALL dbcsr_set(matrix_hr(img)%matrix, 0._dp)
3462 : END DO
3463 :
3464 : CALL build_com_mom_nl(qs_kind_set, sab_orb, sap_ppnl, dft_control%qs_control%eps_ppnl, &
3465 2 : particle_set, cell, matrix_rv=matrix_hr)
3466 2 : CALL build_lin_mom_matrix(qs_env, matrix_hr)
3467 8 : DO img = 1, 3
3468 6 : CALL dbcsr_scale(matrix_hr(img)%matrix, alpha_scalar=-1._dp)
3469 8 : checksum_hr(img) = dbcsr_checksum(matrix_hr(img)%matrix)
3470 : END DO
3471 2 : IF (output_unit > 0) THEN
3472 1 : WRITE (output_unit, '(T2,A,E23.16)') 'COMMUTATOR_HR| CheckSum X =', checksum_hr(1)
3473 1 : WRITE (output_unit, '(T2,A,E23.16)') 'COMMUTATOR_HR| CheckSum Y =', checksum_hr(2)
3474 1 : WRITE (output_unit, '(T2,A,E23.16)') 'COMMUTATOR_HR| CheckSum Z =', checksum_hr(3)
3475 : END IF
3476 2 : after = MIN(MAX(after, 1), 16)
3477 8 : DO img = 1, 3
3478 : CALL cp_dbcsr_write_sparse_matrix(matrix_hr(img)%matrix, 4, after, qs_env, &
3479 8 : para_env, output_unit=iw, omit_headers=omit_headers)
3480 : END DO
3481 2 : CALL dbcsr_deallocate_matrix_set(matrix_hr)
3482 : CALL cp_print_key_finished_output(iw, logger, input, &
3483 2 : "DFT%PRINT%AO_MATRICES/COMMUTATOR_HR")
3484 : END IF
3485 :
3486 : ! Compute the Mulliken charges
3487 13695 : print_key => section_vals_get_subs_vals(input, "DFT%PRINT%MULLIKEN")
3488 13695 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
3489 5348 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%MULLIKEN", extension=".mulliken", log_filename=.FALSE.)
3490 5348 : print_level = 1
3491 5348 : CALL section_vals_val_get(print_key, "PRINT_GOP", l_val=print_it)
3492 5348 : IF (print_it) print_level = 2
3493 5348 : CALL section_vals_val_get(print_key, "PRINT_ALL", l_val=print_it)
3494 5348 : IF (print_it) print_level = 3
3495 5348 : CALL mulliken_population_analysis(qs_env, unit_nr, print_level)
3496 5348 : CALL cp_print_key_finished_output(unit_nr, logger, input, "DFT%PRINT%MULLIKEN")
3497 : END IF
3498 :
3499 : ! Compute the Hirshfeld charges
3500 13695 : print_key => section_vals_get_subs_vals(input, "DFT%PRINT%HIRSHFELD")
3501 13695 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
3502 : ! we check if real space density is available
3503 5430 : NULLIFY (rho)
3504 5430 : CALL get_qs_env(qs_env=qs_env, rho=rho)
3505 5430 : CALL qs_rho_get(rho, rho_r_valid=rho_r_valid)
3506 5430 : IF (rho_r_valid) THEN
3507 5356 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%HIRSHFELD", extension=".hirshfeld", log_filename=.FALSE.)
3508 5356 : CALL hirshfeld_charges(qs_env, print_key, unit_nr)
3509 5356 : CALL cp_print_key_finished_output(unit_nr, logger, input, "DFT%PRINT%HIRSHFELD")
3510 : END IF
3511 : END IF
3512 :
3513 : ! Compute EEQ charges
3514 13695 : print_key => section_vals_get_subs_vals(input, "DFT%PRINT%EEQ_CHARGES")
3515 13695 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
3516 30 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%EEQ_CHARGES", extension=".eeq", log_filename=.FALSE.)
3517 30 : print_level = 1
3518 30 : CALL eeq_print(qs_env, unit_nr, print_level, ext=.FALSE.)
3519 30 : CALL cp_print_key_finished_output(unit_nr, logger, input, "DFT%PRINT%MULLIKEN")
3520 : END IF
3521 :
3522 : ! Do a Voronoi Integration or write a compressed BQB File
3523 13695 : print_key_voro => section_vals_get_subs_vals(input, "DFT%PRINT%VORONOI")
3524 13695 : print_key_bqb => section_vals_get_subs_vals(input, "DFT%PRINT%E_DENSITY_BQB")
3525 13695 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key_voro), cp_p_file)) THEN
3526 24 : should_print_voro = 1
3527 : ELSE
3528 13671 : should_print_voro = 0
3529 : END IF
3530 13695 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key_bqb), cp_p_file)) THEN
3531 2 : should_print_bqb = 1
3532 : ELSE
3533 13693 : should_print_bqb = 0
3534 : END IF
3535 13695 : IF ((should_print_voro /= 0) .OR. (should_print_bqb /= 0)) THEN
3536 :
3537 : ! we check if real space density is available
3538 26 : NULLIFY (rho)
3539 26 : CALL get_qs_env(qs_env=qs_env, rho=rho)
3540 26 : CALL qs_rho_get(rho, rho_r_valid=rho_r_valid)
3541 26 : IF (rho_r_valid) THEN
3542 :
3543 26 : IF (dft_control%nspins > 1) THEN
3544 : CALL get_qs_env(qs_env=qs_env, &
3545 0 : pw_env=pw_env)
3546 : CALL pw_env_get(pw_env=pw_env, &
3547 : auxbas_pw_pool=auxbas_pw_pool, &
3548 0 : pw_pools=pw_pools)
3549 0 : NULLIFY (mb_rho)
3550 0 : ALLOCATE (mb_rho)
3551 0 : CALL auxbas_pw_pool%create_pw(pw=mb_rho)
3552 0 : CALL pw_copy(rho_r(1), mb_rho)
3553 0 : CALL pw_axpy(rho_r(2), mb_rho)
3554 : !CALL voronoi_analysis(qs_env, rho_elec_rspace, print_key, unit_nr)
3555 : ELSE
3556 26 : mb_rho => rho_r(1)
3557 : !CALL voronoi_analysis( qs_env, rho_r(1), print_key, unit_nr )
3558 : END IF ! nspins
3559 :
3560 26 : IF (should_print_voro /= 0) THEN
3561 24 : CALL section_vals_val_get(print_key_voro, "OUTPUT_TEXT", l_val=voro_print_txt)
3562 24 : IF (voro_print_txt) THEN
3563 24 : append_voro = section_get_lval(input, "DFT%PRINT%VORONOI%APPEND")
3564 24 : my_pos_voro = "REWIND"
3565 24 : IF (append_voro) THEN
3566 0 : my_pos_voro = "APPEND"
3567 : END IF
3568 : unit_nr_voro = cp_print_key_unit_nr(logger, input, "DFT%PRINT%VORONOI", extension=".voronoi", &
3569 24 : file_position=my_pos_voro, log_filename=.FALSE.)
3570 : ELSE
3571 0 : unit_nr_voro = 0
3572 : END IF
3573 : ELSE
3574 2 : unit_nr_voro = 0
3575 : END IF
3576 :
3577 : CALL entry_voronoi_or_bqb(should_print_voro, should_print_bqb, print_key_voro, print_key_bqb, &
3578 26 : unit_nr_voro, qs_env, mb_rho)
3579 :
3580 26 : IF (dft_control%nspins > 1) THEN
3581 0 : CALL auxbas_pw_pool%give_back_pw(mb_rho)
3582 0 : DEALLOCATE (mb_rho)
3583 : END IF
3584 :
3585 26 : IF (unit_nr_voro > 0) THEN
3586 12 : CALL cp_print_key_finished_output(unit_nr_voro, logger, input, "DFT%PRINT%VORONOI")
3587 : END IF
3588 :
3589 : END IF
3590 : END IF
3591 :
3592 : ! MAO analysis
3593 13695 : print_key => section_vals_get_subs_vals(input, "DFT%PRINT%MAO_ANALYSIS")
3594 13695 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
3595 38 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%MAO_ANALYSIS", extension=".mao", log_filename=.FALSE.)
3596 38 : CALL mao_analysis(qs_env, print_key, unit_nr)
3597 38 : CALL cp_print_key_finished_output(unit_nr, logger, input, "DFT%PRINT%MAO_ANALYSIS")
3598 : END IF
3599 :
3600 : ! MINBAS analysis
3601 13695 : print_key => section_vals_get_subs_vals(input, "DFT%PRINT%MINBAS_ANALYSIS")
3602 13695 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
3603 28 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%MINBAS_ANALYSIS", extension=".mao", log_filename=.FALSE.)
3604 28 : CALL minbas_analysis(qs_env, print_key, unit_nr)
3605 28 : CALL cp_print_key_finished_output(unit_nr, logger, input, "DFT%PRINT%MINBAS_ANALYSIS")
3606 : END IF
3607 :
3608 : ! IAO analysis
3609 13695 : print_key => section_vals_get_subs_vals(input, "DFT%PRINT%IAO_ANALYSIS")
3610 13695 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
3611 34 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%IAO_ANALYSIS", extension=".iao", log_filename=.FALSE.)
3612 34 : CALL iao_read_input(iao_env, print_key, cell)
3613 34 : IF (particle_set(1)%fragment_index /= 0) iao_env%do_fragments = .TRUE.
3614 34 : IF (iao_env%do_iao) THEN
3615 6 : CALL iao_wfn_analysis(qs_env, iao_env, unit_nr)
3616 : END IF
3617 34 : CALL cp_print_key_finished_output(unit_nr, logger, input, "DFT%PRINT%IAO_ANALYSIS")
3618 : END IF
3619 :
3620 : ! Energy Decomposition Analysis
3621 13695 : print_key => section_vals_get_subs_vals(input, "DFT%PRINT%ENERGY_DECOMPOSITION_ANALYSIS")
3622 13695 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
3623 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%ENERGY_DECOMPOSITION_ANALYSIS", &
3624 58 : extension=".mao", log_filename=.FALSE.)
3625 58 : CALL edmf_analysis(qs_env, print_key, unit_nr)
3626 58 : CALL cp_print_key_finished_output(unit_nr, logger, input, "DFT%PRINT%ENERGY_DECOMPOSITION_ANALYSIS")
3627 : END IF
3628 :
3629 : ! Print the density in the RI-HFX basis
3630 13695 : hfx_section => section_vals_get_subs_vals(input, "DFT%XC%HF")
3631 13695 : CALL section_vals_get(hfx_section, explicit=do_hfx)
3632 13695 : CALL section_vals_get(hfx_section, n_repetition=n_rep_hf)
3633 13695 : IF (do_hfx) THEN
3634 5238 : DO i = 1, n_rep_hf
3635 5238 : IF (qs_env%x_data(i, 1)%do_hfx_ri) CALL print_ri_hfx(qs_env%x_data(i, 1)%ri_data, qs_env)
3636 : END DO
3637 : END IF
3638 :
3639 13695 : DEALLOCATE (zcharge)
3640 :
3641 13695 : CALL timestop(handle)
3642 :
3643 27390 : END SUBROUTINE write_mo_free_results
3644 :
3645 : ! **************************************************************************************************
3646 : !> \brief Calculates Hirshfeld charges
3647 : !> \param qs_env the qs_env where to calculate the charges
3648 : !> \param input_section the input section for Hirshfeld charges
3649 : !> \param unit_nr the output unit number
3650 : ! **************************************************************************************************
3651 5356 : SUBROUTINE hirshfeld_charges(qs_env, input_section, unit_nr)
3652 : TYPE(qs_environment_type), POINTER :: qs_env
3653 : TYPE(section_vals_type), POINTER :: input_section
3654 : INTEGER, INTENT(IN) :: unit_nr
3655 :
3656 : INTEGER :: i, iat, ikind, natom, nkind, nspin, &
3657 : radius_type, refc, shapef
3658 5356 : INTEGER, DIMENSION(:), POINTER :: atom_list
3659 : LOGICAL :: do_radius, do_sc, paw_atom
3660 : REAL(KIND=dp) :: zeff
3661 5356 : REAL(KIND=dp), DIMENSION(:), POINTER :: radii
3662 5356 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: charges
3663 5356 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
3664 : TYPE(atomic_kind_type), POINTER :: atomic_kind
3665 5356 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_p, matrix_s
3666 : TYPE(dft_control_type), POINTER :: dft_control
3667 : TYPE(hirshfeld_type), POINTER :: hirshfeld_env
3668 : TYPE(mp_para_env_type), POINTER :: para_env
3669 5356 : TYPE(mpole_rho_atom), DIMENSION(:), POINTER :: mp_rho
3670 5356 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
3671 5356 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
3672 : TYPE(qs_rho_type), POINTER :: rho
3673 : TYPE(rho0_mpole_type), POINTER :: rho0_mpole
3674 :
3675 5356 : NULLIFY (hirshfeld_env)
3676 5356 : NULLIFY (radii)
3677 5356 : CALL create_hirshfeld_type(hirshfeld_env)
3678 : !
3679 5356 : CALL get_qs_env(qs_env, nkind=nkind, natom=natom)
3680 16068 : ALLOCATE (hirshfeld_env%charges(natom))
3681 : ! input options
3682 5356 : CALL section_vals_val_get(input_section, "SELF_CONSISTENT", l_val=do_sc)
3683 5356 : CALL section_vals_val_get(input_section, "USER_RADIUS", l_val=do_radius)
3684 5356 : CALL section_vals_val_get(input_section, "SHAPE_FUNCTION", i_val=shapef)
3685 5356 : CALL section_vals_val_get(input_section, "REFERENCE_CHARGE", i_val=refc)
3686 5356 : IF (do_radius) THEN
3687 0 : radius_type = radius_user
3688 0 : CALL section_vals_val_get(input_section, "ATOMIC_RADII", r_vals=radii)
3689 0 : IF (.NOT. SIZE(radii) == nkind) THEN
3690 : CALL cp_abort(__LOCATION__, &
3691 : "Length of keyword HIRSHFELD\ATOMIC_RADII does not "// &
3692 0 : "match number of atomic kinds in the input coordinate file.")
3693 : END IF
3694 : ELSE
3695 5356 : radius_type = radius_covalent
3696 : END IF
3697 : CALL set_hirshfeld_info(hirshfeld_env, shape_function_type=shapef, &
3698 : iterative=do_sc, ref_charge=refc, &
3699 5356 : radius_type=radius_type)
3700 : ! shape function
3701 5356 : CALL get_qs_env(qs_env, qs_kind_set=qs_kind_set, atomic_kind_set=atomic_kind_set)
3702 : CALL create_shape_function(hirshfeld_env, qs_kind_set, atomic_kind_set, &
3703 5356 : radii_list=radii)
3704 : ! reference charges
3705 5356 : CALL get_qs_env(qs_env, rho=rho)
3706 5356 : CALL qs_rho_get(rho, rho_ao_kp=matrix_p)
3707 5356 : nspin = SIZE(matrix_p, 1)
3708 21424 : ALLOCATE (charges(natom, nspin))
3709 5344 : SELECT CASE (refc)
3710 : CASE (ref_charge_atomic)
3711 14552 : DO ikind = 1, nkind
3712 9208 : CALL get_qs_kind(qs_kind_set(ikind), zeff=zeff)
3713 9208 : atomic_kind => atomic_kind_set(ikind)
3714 9208 : CALL get_atomic_kind(atomic_kind, atom_list=atom_list)
3715 46076 : DO iat = 1, SIZE(atom_list)
3716 22316 : i = atom_list(iat)
3717 31524 : hirshfeld_env%charges(i) = zeff
3718 : END DO
3719 : END DO
3720 : CASE (ref_charge_mulliken)
3721 12 : CALL get_qs_env(qs_env, matrix_s_kp=matrix_s, para_env=para_env)
3722 12 : CALL mulliken_charges(matrix_p, matrix_s, para_env, charges)
3723 48 : DO iat = 1, natom
3724 108 : hirshfeld_env%charges(iat) = SUM(charges(iat, :))
3725 : END DO
3726 : CASE DEFAULT
3727 5356 : CPABORT("Unknown type of reference charge for Hirshfeld partitioning.")
3728 : END SELECT
3729 : !
3730 36986 : charges = 0.0_dp
3731 5356 : IF (hirshfeld_env%iterative) THEN
3732 : ! Hirshfeld-I charges
3733 22 : CALL comp_hirshfeld_i_charges(qs_env, hirshfeld_env, charges, unit_nr)
3734 : ELSE
3735 : ! Hirshfeld charges
3736 5334 : CALL comp_hirshfeld_charges(qs_env, hirshfeld_env, charges)
3737 : END IF
3738 5356 : CALL get_qs_env(qs_env, particle_set=particle_set, dft_control=dft_control)
3739 5356 : IF (dft_control%qs_control%gapw) THEN
3740 : ! GAPW: add core charges (rho_hard - rho_soft)
3741 964 : CALL get_qs_env(qs_env, rho0_mpole=rho0_mpole)
3742 964 : CALL get_rho0_mpole(rho0_mpole, mp_rho=mp_rho)
3743 4012 : DO iat = 1, natom
3744 3048 : atomic_kind => particle_set(iat)%atomic_kind
3745 3048 : CALL get_atomic_kind(atomic_kind, kind_number=ikind)
3746 3048 : CALL get_qs_kind(qs_kind_set(ikind), paw_atom=paw_atom)
3747 4012 : IF (paw_atom) THEN
3748 5684 : charges(iat, 1:nspin) = charges(iat, 1:nspin) + mp_rho(iat)%q0(1:nspin)
3749 : END IF
3750 : END DO
3751 : END IF
3752 : !
3753 5356 : IF (unit_nr > 0) THEN
3754 : CALL write_hirshfeld_charges(charges, hirshfeld_env, particle_set, &
3755 2693 : qs_kind_set, unit_nr)
3756 : END IF
3757 : ! Save the charges to the results under the tag [HIRSHFELD-CHARGES]
3758 5356 : CALL save_hirshfeld_charges(charges, particle_set, qs_kind_set, qs_env)
3759 : !
3760 5356 : CALL release_hirshfeld_type(hirshfeld_env)
3761 5356 : DEALLOCATE (charges)
3762 :
3763 10712 : END SUBROUTINE hirshfeld_charges
3764 :
3765 : ! **************************************************************************************************
3766 : !> \brief ...
3767 : !> \param ca ...
3768 : !> \param a ...
3769 : !> \param cb ...
3770 : !> \param b ...
3771 : !> \param l ...
3772 : ! **************************************************************************************************
3773 4 : SUBROUTINE project_function_a(ca, a, cb, b, l)
3774 : ! project function cb on ca
3775 : REAL(KIND=dp), DIMENSION(:), INTENT(OUT) :: ca
3776 : REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: a, cb, b
3777 : INTEGER, INTENT(IN) :: l
3778 :
3779 : INTEGER :: info, n
3780 4 : INTEGER, ALLOCATABLE, DIMENSION(:) :: ipiv
3781 4 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: smat, tmat, v
3782 :
3783 4 : n = SIZE(ca)
3784 40 : ALLOCATE (smat(n, n), tmat(n, n), v(n, 1), ipiv(n))
3785 :
3786 4 : CALL sg_overlap(smat, l, a, a)
3787 4 : CALL sg_overlap(tmat, l, a, b)
3788 1252 : v(:, 1) = MATMUL(tmat, cb)
3789 4 : CALL dgesv(n, 1, smat, n, ipiv, v, n, info)
3790 4 : CPASSERT(info == 0)
3791 52 : ca(:) = v(:, 1)
3792 :
3793 4 : DEALLOCATE (smat, tmat, v, ipiv)
3794 :
3795 4 : END SUBROUTINE project_function_a
3796 :
3797 : ! **************************************************************************************************
3798 : !> \brief ...
3799 : !> \param ca ...
3800 : !> \param a ...
3801 : !> \param bfun ...
3802 : !> \param grid_atom ...
3803 : !> \param l ...
3804 : ! **************************************************************************************************
3805 36 : SUBROUTINE project_function_b(ca, a, bfun, grid_atom, l)
3806 : ! project function f on ca
3807 : REAL(KIND=dp), DIMENSION(:), INTENT(OUT) :: ca
3808 : REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: a, bfun
3809 : TYPE(grid_atom_type), POINTER :: grid_atom
3810 : INTEGER, INTENT(IN) :: l
3811 :
3812 : INTEGER :: i, info, n, nr
3813 36 : INTEGER, ALLOCATABLE, DIMENSION(:) :: ipiv
3814 36 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: afun
3815 36 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: smat, v
3816 :
3817 36 : n = SIZE(ca)
3818 36 : nr = grid_atom%nr
3819 360 : ALLOCATE (smat(n, n), v(n, 1), ipiv(n), afun(nr))
3820 :
3821 36 : CALL sg_overlap(smat, l, a, a)
3822 468 : DO i = 1, n
3823 22032 : afun(:) = grid_atom%rad(:)**l*EXP(-a(i)*grid_atom%rad2(:))
3824 22068 : v(i, 1) = SUM(afun(:)*bfun(:)*grid_atom%wr(:))
3825 : END DO
3826 36 : CALL dgesv(n, 1, smat, n, ipiv, v, n, info)
3827 36 : CPASSERT(info == 0)
3828 468 : ca(:) = v(:, 1)
3829 :
3830 36 : DEALLOCATE (smat, v, ipiv, afun)
3831 :
3832 36 : END SUBROUTINE project_function_b
3833 :
3834 : ! **************************************************************************************************
3835 : !> \brief Performs printing of cube files from local energy
3836 : !> \param input input
3837 : !> \param logger the logger
3838 : !> \param qs_env the qs_env in which the qs_env lives
3839 : !> \par History
3840 : !> 07.2019 created
3841 : !> \author JGH
3842 : ! **************************************************************************************************
3843 13695 : SUBROUTINE qs_scf_post_local_energy(input, logger, qs_env)
3844 : TYPE(section_vals_type), POINTER :: input
3845 : TYPE(cp_logger_type), POINTER :: logger
3846 : TYPE(qs_environment_type), POINTER :: qs_env
3847 :
3848 : CHARACTER(len=*), PARAMETER :: routineN = 'qs_scf_post_local_energy'
3849 :
3850 : CHARACTER(LEN=default_path_length) :: filename, my_pos_cube
3851 : INTEGER :: handle, io_unit, natom, unit_nr
3852 : LOGICAL :: append_cube, gapw, gapw_xc, mpi_io
3853 13695 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: zcharge
3854 : TYPE(dft_control_type), POINTER :: dft_control
3855 : TYPE(particle_list_type), POINTER :: particles
3856 : TYPE(pw_env_type), POINTER :: pw_env
3857 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
3858 : TYPE(pw_r3d_rs_type) :: eden
3859 : TYPE(qs_subsys_type), POINTER :: subsys
3860 : TYPE(section_vals_type), POINTER :: dft_section
3861 :
3862 13695 : CALL timeset(routineN, handle)
3863 13695 : io_unit = cp_logger_get_default_io_unit(logger)
3864 13695 : IF (BTEST(cp_print_key_should_output(logger%iter_info, input, &
3865 : "DFT%PRINT%LOCAL_ENERGY_CUBE"), cp_p_file)) THEN
3866 34 : dft_section => section_vals_get_subs_vals(input, "DFT")
3867 34 : CALL get_qs_env(qs_env=qs_env, dft_control=dft_control, natom=natom)
3868 34 : gapw = dft_control%qs_control%gapw
3869 34 : gapw_xc = dft_control%qs_control%gapw_xc
3870 34 : CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, subsys=subsys)
3871 34 : CALL qs_subsys_get(subsys, particles=particles)
3872 34 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
3873 34 : CALL auxbas_pw_pool%create_pw(eden)
3874 : !
3875 34 : CALL qs_local_energy(qs_env, eden)
3876 34 : CALL get_effective_core_charges(qs_env, zcharge)
3877 : !
3878 34 : append_cube = section_get_lval(input, "DFT%PRINT%LOCAL_ENERGY_CUBE%APPEND")
3879 34 : IF (append_cube) THEN
3880 0 : my_pos_cube = "APPEND"
3881 : ELSE
3882 34 : my_pos_cube = "REWIND"
3883 : END IF
3884 34 : mpi_io = .TRUE.
3885 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%LOCAL_ENERGY_CUBE", &
3886 : extension=".cube", middle_name="local_energy", &
3887 34 : file_position=my_pos_cube, mpi_io=mpi_io)
3888 : CALL cp_pw_to_cube(eden, unit_nr, "LOCAL ENERGY", particles=particles, zeff=zcharge, &
3889 : stride=section_get_ivals(dft_section, "PRINT%LOCAL_ENERGY_CUBE%STRIDE"), &
3890 : max_file_size_mb=section_get_rval(dft_section, "PRINT%LOCAL_ENERGY_CUBE%MAX_FILE_SIZE_MB"), &
3891 34 : mpi_io=mpi_io)
3892 34 : IF (io_unit > 0) THEN
3893 17 : INQUIRE (UNIT=unit_nr, NAME=filename)
3894 17 : IF (gapw .OR. gapw_xc) THEN
3895 : WRITE (UNIT=io_unit, FMT="(/,T3,A,A)") &
3896 1 : "The soft part of the local energy is written to the file: ", TRIM(ADJUSTL(filename))
3897 : ELSE
3898 : WRITE (UNIT=io_unit, FMT="(/,T3,A,A)") &
3899 16 : "The local energy is written to the file: ", TRIM(ADJUSTL(filename))
3900 : END IF
3901 : END IF
3902 : CALL cp_print_key_finished_output(unit_nr, logger, input, &
3903 34 : "DFT%PRINT%LOCAL_ENERGY_CUBE", mpi_io=mpi_io)
3904 : !
3905 34 : CALL auxbas_pw_pool%give_back_pw(eden)
3906 34 : DEALLOCATE (zcharge)
3907 : END IF
3908 13695 : CALL timestop(handle)
3909 :
3910 27390 : END SUBROUTINE qs_scf_post_local_energy
3911 :
3912 : ! **************************************************************************************************
3913 : !> \brief Performs printing of cube files from local energy
3914 : !> \param input input
3915 : !> \param logger the logger
3916 : !> \param qs_env the qs_env in which the qs_env lives
3917 : !> \par History
3918 : !> 07.2019 created
3919 : !> \author JGH
3920 : ! **************************************************************************************************
3921 13695 : SUBROUTINE qs_scf_post_local_stress(input, logger, qs_env)
3922 : TYPE(section_vals_type), POINTER :: input
3923 : TYPE(cp_logger_type), POINTER :: logger
3924 : TYPE(qs_environment_type), POINTER :: qs_env
3925 :
3926 : CHARACTER(len=*), PARAMETER :: routineN = 'qs_scf_post_local_stress'
3927 :
3928 : CHARACTER(LEN=default_path_length) :: filename, my_pos_cube
3929 : INTEGER :: handle, io_unit, natom, unit_nr
3930 : LOGICAL :: append_cube, gapw, gapw_xc, mpi_io
3931 : REAL(KIND=dp) :: beta
3932 13695 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: zcharge
3933 : TYPE(dft_control_type), POINTER :: dft_control
3934 : TYPE(particle_list_type), POINTER :: particles
3935 : TYPE(pw_env_type), POINTER :: pw_env
3936 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
3937 : TYPE(pw_r3d_rs_type) :: stress
3938 : TYPE(qs_subsys_type), POINTER :: subsys
3939 : TYPE(section_vals_type), POINTER :: dft_section
3940 :
3941 13695 : CALL timeset(routineN, handle)
3942 13695 : io_unit = cp_logger_get_default_io_unit(logger)
3943 13695 : IF (BTEST(cp_print_key_should_output(logger%iter_info, input, &
3944 : "DFT%PRINT%LOCAL_STRESS_CUBE"), cp_p_file)) THEN
3945 : CALL cp_warn(__LOCATION__, &
3946 30 : "LOCAL_STRESS_CUBE uses the existing experimental local stress implementation")
3947 30 : dft_section => section_vals_get_subs_vals(input, "DFT")
3948 30 : CALL get_qs_env(qs_env=qs_env, dft_control=dft_control, natom=natom)
3949 30 : gapw = dft_control%qs_control%gapw
3950 30 : gapw_xc = dft_control%qs_control%gapw_xc
3951 30 : CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, subsys=subsys)
3952 30 : CALL qs_subsys_get(subsys, particles=particles)
3953 30 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
3954 30 : CALL auxbas_pw_pool%create_pw(stress)
3955 : !
3956 : ! use beta=0: kinetic energy density in symmetric form
3957 30 : beta = 0.0_dp
3958 30 : CALL qs_local_stress(qs_env, beta=beta)
3959 30 : CALL get_effective_core_charges(qs_env, zcharge)
3960 : !
3961 30 : append_cube = section_get_lval(input, "DFT%PRINT%LOCAL_STRESS_CUBE%APPEND")
3962 30 : IF (append_cube) THEN
3963 0 : my_pos_cube = "APPEND"
3964 : ELSE
3965 30 : my_pos_cube = "REWIND"
3966 : END IF
3967 30 : mpi_io = .TRUE.
3968 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%LOCAL_STRESS_CUBE", &
3969 : extension=".cube", middle_name="local_stress", &
3970 30 : file_position=my_pos_cube, mpi_io=mpi_io)
3971 : CALL cp_pw_to_cube(stress, unit_nr, "LOCAL STRESS", particles=particles, zeff=zcharge, &
3972 : stride=section_get_ivals(dft_section, "PRINT%LOCAL_STRESS_CUBE%STRIDE"), &
3973 : max_file_size_mb=section_get_rval(dft_section, "PRINT%LOCAL_STRESS_CUBE%MAX_FILE_SIZE_MB"), &
3974 30 : mpi_io=mpi_io)
3975 30 : IF (io_unit > 0) THEN
3976 15 : INQUIRE (UNIT=unit_nr, NAME=filename)
3977 15 : WRITE (UNIT=io_unit, FMT="(/,T3,A)") "Write 1/3*Tr(sigma) to cube file"
3978 15 : IF (gapw .OR. gapw_xc) THEN
3979 : WRITE (UNIT=io_unit, FMT="(T3,A,A)") &
3980 0 : "The soft part of the local stress is written to the file: ", TRIM(ADJUSTL(filename))
3981 : ELSE
3982 : WRITE (UNIT=io_unit, FMT="(T3,A,A)") &
3983 15 : "The local stress is written to the file: ", TRIM(ADJUSTL(filename))
3984 : END IF
3985 : END IF
3986 : CALL cp_print_key_finished_output(unit_nr, logger, input, &
3987 30 : "DFT%PRINT%LOCAL_STRESS_CUBE", mpi_io=mpi_io)
3988 : !
3989 30 : CALL auxbas_pw_pool%give_back_pw(stress)
3990 30 : DEALLOCATE (zcharge)
3991 : END IF
3992 :
3993 13695 : CALL timestop(handle)
3994 :
3995 27390 : END SUBROUTINE qs_scf_post_local_stress
3996 :
3997 : ! **************************************************************************************************
3998 : !> \brief Performs printing of cube files related to the implicit Poisson solver
3999 : !> \param input input
4000 : !> \param logger the logger
4001 : !> \param qs_env the qs_env in which the qs_env lives
4002 : !> \par History
4003 : !> 03.2016 refactored from write_mo_free_results [Hossein Bani-Hashemian]
4004 : !> \author Mohammad Hossein Bani-Hashemian
4005 : ! **************************************************************************************************
4006 13695 : SUBROUTINE qs_scf_post_ps_implicit(input, logger, qs_env)
4007 : TYPE(section_vals_type), POINTER :: input
4008 : TYPE(cp_logger_type), POINTER :: logger
4009 : TYPE(qs_environment_type), POINTER :: qs_env
4010 :
4011 : CHARACTER(len=*), PARAMETER :: routineN = 'qs_scf_post_ps_implicit'
4012 :
4013 : CHARACTER(LEN=default_path_length) :: filename, my_pos_cube
4014 : INTEGER :: boundary_condition, handle, i, j, &
4015 : n_cstr, n_tiles, unit_nr
4016 : LOGICAL :: append_cube, do_cstr_charge_cube, do_dielectric_cube, do_dirichlet_bc_cube, &
4017 : has_dirichlet_bc, has_implicit_ps, mpi_io, tile_cubes
4018 13695 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: zcharge
4019 : TYPE(particle_list_type), POINTER :: particles
4020 : TYPE(pw_env_type), POINTER :: pw_env
4021 : TYPE(pw_poisson_type), POINTER :: poisson_env
4022 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
4023 : TYPE(pw_r3d_rs_type) :: aux_r
4024 : TYPE(pw_r3d_rs_type), POINTER :: dirichlet_tile
4025 : TYPE(qs_subsys_type), POINTER :: subsys
4026 : TYPE(section_vals_type), POINTER :: dft_section
4027 :
4028 13695 : CALL timeset(routineN, handle)
4029 :
4030 13695 : NULLIFY (pw_env, auxbas_pw_pool, dft_section, particles)
4031 :
4032 13695 : dft_section => section_vals_get_subs_vals(input, "DFT")
4033 13695 : CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, subsys=subsys)
4034 13695 : CALL qs_subsys_get(subsys, particles=particles)
4035 13695 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
4036 :
4037 13695 : has_implicit_ps = .FALSE.
4038 13695 : CALL get_qs_env(qs_env=qs_env, pw_env=pw_env)
4039 13695 : IF (pw_env%poisson_env%parameters%solver == pw_poisson_implicit) has_implicit_ps = .TRUE.
4040 :
4041 : ! Write the dielectric constant into a cube file
4042 : do_dielectric_cube = BTEST(cp_print_key_should_output(logger%iter_info, input, &
4043 13695 : "DFT%PRINT%IMPLICIT_PSOLVER%DIELECTRIC_CUBE"), cp_p_file)
4044 13695 : IF (has_implicit_ps .AND. do_dielectric_cube) THEN
4045 2 : IF (.NOT. ALLOCATED(zcharge)) CALL get_effective_core_charges(qs_env, zcharge)
4046 2 : append_cube = section_get_lval(input, "DFT%PRINT%IMPLICIT_PSOLVER%DIELECTRIC_CUBE%APPEND")
4047 2 : my_pos_cube = "REWIND"
4048 2 : IF (append_cube) THEN
4049 0 : my_pos_cube = "APPEND"
4050 : END IF
4051 2 : mpi_io = .TRUE.
4052 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%IMPLICIT_PSOLVER%DIELECTRIC_CUBE", &
4053 : extension=".cube", middle_name="DIELECTRIC_CONSTANT", file_position=my_pos_cube, &
4054 2 : mpi_io=mpi_io)
4055 2 : CALL pw_env_get(pw_env, poisson_env=poisson_env, auxbas_pw_pool=auxbas_pw_pool)
4056 2 : CALL auxbas_pw_pool%create_pw(aux_r)
4057 :
4058 2 : boundary_condition = pw_env%poisson_env%parameters%ps_implicit_params%boundary_condition
4059 2 : SELECT CASE (boundary_condition)
4060 : CASE (PERIODIC_BC, MIXED_PERIODIC_BC)
4061 2 : CALL pw_copy(poisson_env%implicit_env%dielectric%eps, aux_r)
4062 : CASE (MIXED_BC, NEUMANN_BC)
4063 : CALL pw_shrink(pw_env%poisson_env%parameters%ps_implicit_params%neumann_directions, &
4064 : pw_env%poisson_env%implicit_env%dct_env%dests_shrink, &
4065 : pw_env%poisson_env%implicit_env%dct_env%srcs_shrink, &
4066 : pw_env%poisson_env%implicit_env%dct_env%bounds_local_shftd, &
4067 2 : poisson_env%implicit_env%dielectric%eps, aux_r)
4068 : END SELECT
4069 :
4070 : CALL cp_pw_to_cube(aux_r, unit_nr, "DIELECTRIC CONSTANT", particles=particles, zeff=zcharge, &
4071 : stride=section_get_ivals(dft_section, "PRINT%IMPLICIT_PSOLVER%DIELECTRIC_CUBE%STRIDE"), &
4072 : max_file_size_mb=section_get_rval(dft_section, "PRINT%IMPLICIT_PSOLVER%DIELECTRIC_CUBE%MAX_FILE_SIZE_MB"), &
4073 2 : mpi_io=mpi_io)
4074 : CALL cp_print_key_finished_output(unit_nr, logger, input, &
4075 2 : "DFT%PRINT%IMPLICIT_PSOLVER%DIELECTRIC_CUBE", mpi_io=mpi_io)
4076 :
4077 2 : CALL auxbas_pw_pool%give_back_pw(aux_r)
4078 : END IF
4079 :
4080 : ! Write Dirichlet constraint charges into a cube file
4081 : do_cstr_charge_cube = BTEST(cp_print_key_should_output(logger%iter_info, input, &
4082 13695 : "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_CSTR_CHARGE_CUBE"), cp_p_file)
4083 :
4084 13695 : has_dirichlet_bc = .FALSE.
4085 13695 : IF (has_implicit_ps) THEN
4086 86 : boundary_condition = pw_env%poisson_env%parameters%ps_implicit_params%boundary_condition
4087 86 : IF (boundary_condition == MIXED_PERIODIC_BC .OR. boundary_condition == MIXED_BC) THEN
4088 60 : has_dirichlet_bc = .TRUE.
4089 : END IF
4090 : END IF
4091 :
4092 86 : IF (has_implicit_ps .AND. do_cstr_charge_cube .AND. has_dirichlet_bc) THEN
4093 2 : IF (.NOT. ALLOCATED(zcharge)) CALL get_effective_core_charges(qs_env, zcharge)
4094 : append_cube = section_get_lval(input, &
4095 2 : "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_CSTR_CHARGE_CUBE%APPEND")
4096 2 : my_pos_cube = "REWIND"
4097 2 : IF (append_cube) THEN
4098 0 : my_pos_cube = "APPEND"
4099 : END IF
4100 2 : mpi_io = .TRUE.
4101 : unit_nr = cp_print_key_unit_nr(logger, input, &
4102 : "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_CSTR_CHARGE_CUBE", &
4103 : extension=".cube", middle_name="dirichlet_cstr_charge", file_position=my_pos_cube, &
4104 2 : mpi_io=mpi_io)
4105 2 : CALL pw_env_get(pw_env, poisson_env=poisson_env, auxbas_pw_pool=auxbas_pw_pool)
4106 2 : CALL auxbas_pw_pool%create_pw(aux_r)
4107 :
4108 2 : boundary_condition = pw_env%poisson_env%parameters%ps_implicit_params%boundary_condition
4109 2 : SELECT CASE (boundary_condition)
4110 : CASE (MIXED_PERIODIC_BC)
4111 2 : CALL pw_copy(poisson_env%implicit_env%cstr_charge, aux_r)
4112 : CASE (MIXED_BC)
4113 : CALL pw_shrink(pw_env%poisson_env%parameters%ps_implicit_params%neumann_directions, &
4114 : pw_env%poisson_env%implicit_env%dct_env%dests_shrink, &
4115 : pw_env%poisson_env%implicit_env%dct_env%srcs_shrink, &
4116 : pw_env%poisson_env%implicit_env%dct_env%bounds_local_shftd, &
4117 2 : poisson_env%implicit_env%cstr_charge, aux_r)
4118 : END SELECT
4119 :
4120 : CALL cp_pw_to_cube(aux_r, unit_nr, "DIRICHLET CONSTRAINT CHARGE", particles=particles, zeff=zcharge, &
4121 : stride=section_get_ivals(dft_section, "PRINT%IMPLICIT_PSOLVER%DIRICHLET_CSTR_CHARGE_CUBE%STRIDE"), &
4122 : max_file_size_mb=section_get_rval(dft_section, "PRINT%IMPLICIT_PSOLVER%DIRICHLET_CSTR_CHARGE_CUBE%MAX_FILE_SIZE_MB"), &
4123 2 : mpi_io=mpi_io)
4124 : CALL cp_print_key_finished_output(unit_nr, logger, input, &
4125 2 : "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_CSTR_CHARGE_CUBE", mpi_io=mpi_io)
4126 :
4127 2 : CALL auxbas_pw_pool%give_back_pw(aux_r)
4128 : END IF
4129 :
4130 : ! Write Dirichlet type constranits into cube files
4131 : do_dirichlet_bc_cube = BTEST(cp_print_key_should_output(logger%iter_info, input, &
4132 13695 : "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE"), cp_p_file)
4133 13695 : has_dirichlet_bc = .FALSE.
4134 13695 : IF (has_implicit_ps) THEN
4135 86 : boundary_condition = pw_env%poisson_env%parameters%ps_implicit_params%boundary_condition
4136 86 : IF (boundary_condition == MIXED_PERIODIC_BC .OR. boundary_condition == MIXED_BC) THEN
4137 : has_dirichlet_bc = .TRUE.
4138 : END IF
4139 : END IF
4140 :
4141 60 : IF (has_implicit_ps .AND. has_dirichlet_bc .AND. do_dirichlet_bc_cube) THEN
4142 2 : IF (.NOT. ALLOCATED(zcharge)) CALL get_effective_core_charges(qs_env, zcharge)
4143 2 : append_cube = section_get_lval(input, "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE%APPEND")
4144 2 : my_pos_cube = "REWIND"
4145 2 : IF (append_cube) THEN
4146 0 : my_pos_cube = "APPEND"
4147 : END IF
4148 2 : tile_cubes = section_get_lval(input, "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE%TILE_CUBES")
4149 :
4150 2 : CALL pw_env_get(pw_env, poisson_env=poisson_env, auxbas_pw_pool=auxbas_pw_pool)
4151 2 : CALL auxbas_pw_pool%create_pw(aux_r)
4152 2 : CALL pw_zero(aux_r)
4153 :
4154 2 : IF (tile_cubes) THEN
4155 : ! one cube file per tile
4156 0 : n_cstr = SIZE(poisson_env%implicit_env%contacts)
4157 0 : DO j = 1, n_cstr
4158 0 : n_tiles = poisson_env%implicit_env%contacts(j)%dirichlet_bc%n_tiles
4159 0 : DO i = 1, n_tiles
4160 : filename = "dirichlet_cstr_"//TRIM(ADJUSTL(cp_to_string(j)))// &
4161 0 : "_tile_"//TRIM(ADJUSTL(cp_to_string(i)))
4162 0 : mpi_io = .TRUE.
4163 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE", &
4164 : extension=".cube", middle_name=filename, file_position=my_pos_cube, &
4165 0 : mpi_io=mpi_io)
4166 :
4167 0 : CALL pw_copy(poisson_env%implicit_env%contacts(j)%dirichlet_bc%tiles(i)%tile%tile_pw, aux_r)
4168 :
4169 : CALL cp_pw_to_cube(aux_r, unit_nr, "DIRICHLET TYPE CONSTRAINT", particles=particles, zeff=zcharge, &
4170 : stride=section_get_ivals(dft_section, "PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE%STRIDE"), &
4171 : max_file_size_mb=section_get_rval(dft_section, "PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE%MAX_FILE_SIZE_MB"), &
4172 0 : mpi_io=mpi_io)
4173 : CALL cp_print_key_finished_output(unit_nr, logger, input, &
4174 0 : "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE", mpi_io=mpi_io)
4175 : END DO
4176 : END DO
4177 : ELSE
4178 : ! a single cube file
4179 2 : NULLIFY (dirichlet_tile)
4180 2 : ALLOCATE (dirichlet_tile)
4181 2 : CALL auxbas_pw_pool%create_pw(dirichlet_tile)
4182 2 : CALL pw_zero(dirichlet_tile)
4183 2 : mpi_io = .TRUE.
4184 : unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE", &
4185 : extension=".cube", middle_name="DIRICHLET_CSTR", file_position=my_pos_cube, &
4186 2 : mpi_io=mpi_io)
4187 :
4188 2 : n_cstr = SIZE(poisson_env%implicit_env%contacts)
4189 6 : DO j = 1, n_cstr
4190 4 : n_tiles = poisson_env%implicit_env%contacts(j)%dirichlet_bc%n_tiles
4191 10 : DO i = 1, n_tiles
4192 4 : CALL pw_copy(poisson_env%implicit_env%contacts(j)%dirichlet_bc%tiles(i)%tile%tile_pw, dirichlet_tile)
4193 8 : CALL pw_axpy(dirichlet_tile, aux_r)
4194 : END DO
4195 : END DO
4196 :
4197 : CALL cp_pw_to_cube(aux_r, unit_nr, "DIRICHLET TYPE CONSTRAINT", particles=particles, zeff=zcharge, &
4198 : stride=section_get_ivals(dft_section, "PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE%STRIDE"), &
4199 : max_file_size_mb=section_get_rval(dft_section, "PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE%MAX_FILE_SIZE_MB"), &
4200 2 : mpi_io=mpi_io)
4201 : CALL cp_print_key_finished_output(unit_nr, logger, input, &
4202 2 : "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE", mpi_io=mpi_io)
4203 2 : CALL auxbas_pw_pool%give_back_pw(dirichlet_tile)
4204 2 : DEALLOCATE (dirichlet_tile)
4205 : END IF
4206 :
4207 2 : CALL auxbas_pw_pool%give_back_pw(aux_r)
4208 : END IF
4209 :
4210 13695 : CALL timestop(handle)
4211 :
4212 27390 : END SUBROUTINE qs_scf_post_ps_implicit
4213 :
4214 : !**************************************************************************************************
4215 : !> \brief write an adjacency (interaction) matrix
4216 : !> \param qs_env qs environment
4217 : !> \param input the input
4218 : !> \author Mohammad Hossein Bani-Hashemian
4219 : ! **************************************************************************************************
4220 13695 : SUBROUTINE write_adjacency_matrix(qs_env, input)
4221 : TYPE(qs_environment_type), POINTER :: qs_env
4222 : TYPE(section_vals_type), POINTER :: input
4223 :
4224 : CHARACTER(len=*), PARAMETER :: routineN = 'write_adjacency_matrix'
4225 :
4226 : INTEGER :: adjm_size, colind, handle, iatom, ikind, &
4227 : ind, jatom, jkind, k, natom, nkind, &
4228 : output_unit, rowind, unit_nr
4229 13695 : INTEGER, ALLOCATABLE, DIMENSION(:) :: interact_adjm
4230 : LOGICAL :: do_adjm_write, do_symmetric
4231 : TYPE(cp_logger_type), POINTER :: logger
4232 13695 : TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list_a, basis_set_list_b
4233 : TYPE(gto_basis_set_type), POINTER :: basis_set_a, basis_set_b
4234 : TYPE(mp_para_env_type), POINTER :: para_env
4235 : TYPE(neighbor_list_iterator_p_type), &
4236 13695 : DIMENSION(:), POINTER :: nl_iterator
4237 : TYPE(neighbor_list_set_p_type), DIMENSION(:), &
4238 13695 : POINTER :: nl
4239 13695 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
4240 : TYPE(section_vals_type), POINTER :: dft_section
4241 :
4242 13695 : CALL timeset(routineN, handle)
4243 :
4244 13695 : NULLIFY (dft_section)
4245 :
4246 13695 : logger => cp_get_default_logger()
4247 13695 : output_unit = cp_logger_get_default_io_unit(logger)
4248 :
4249 13695 : dft_section => section_vals_get_subs_vals(input, "DFT")
4250 : do_adjm_write = BTEST(cp_print_key_should_output(logger%iter_info, dft_section, &
4251 13695 : "PRINT%ADJMAT_WRITE"), cp_p_file)
4252 :
4253 13695 : IF (do_adjm_write) THEN
4254 28 : NULLIFY (qs_kind_set, nl_iterator)
4255 28 : NULLIFY (basis_set_list_a, basis_set_list_b, basis_set_a, basis_set_b)
4256 :
4257 28 : CALL get_qs_env(qs_env, qs_kind_set=qs_kind_set, sab_orb=nl, natom=natom, para_env=para_env)
4258 :
4259 28 : nkind = SIZE(qs_kind_set)
4260 28 : CPASSERT(SIZE(nl) > 0)
4261 28 : CALL get_neighbor_list_set_p(neighbor_list_sets=nl, symmetric=do_symmetric)
4262 28 : CPASSERT(do_symmetric)
4263 216 : ALLOCATE (basis_set_list_a(nkind), basis_set_list_b(nkind))
4264 28 : CALL basis_set_list_setup(basis_set_list_a, "ORB", qs_kind_set)
4265 28 : CALL basis_set_list_setup(basis_set_list_b, "ORB", qs_kind_set)
4266 :
4267 28 : adjm_size = ((natom + 1)*natom)/2
4268 84 : ALLOCATE (interact_adjm(4*adjm_size))
4269 28 : interact_adjm = 0
4270 :
4271 28 : NULLIFY (nl_iterator)
4272 28 : CALL neighbor_list_iterator_create(nl_iterator, nl)
4273 2021 : DO WHILE (neighbor_list_iterate(nl_iterator) == 0)
4274 : CALL get_iterator_info(nl_iterator, &
4275 : ikind=ikind, jkind=jkind, &
4276 1993 : iatom=iatom, jatom=jatom)
4277 :
4278 1993 : basis_set_a => basis_set_list_a(ikind)%gto_basis_set
4279 1993 : IF (.NOT. ASSOCIATED(basis_set_a)) CYCLE
4280 1993 : basis_set_b => basis_set_list_b(jkind)%gto_basis_set
4281 1993 : IF (.NOT. ASSOCIATED(basis_set_b)) CYCLE
4282 :
4283 : ! move everything to the upper triangular part
4284 1993 : IF (iatom <= jatom) THEN
4285 : rowind = iatom
4286 : colind = jatom
4287 : ELSE
4288 670 : rowind = jatom
4289 670 : colind = iatom
4290 : ! swap the kinds too
4291 : ikind = ikind + jkind
4292 670 : jkind = ikind - jkind
4293 670 : ikind = ikind - jkind
4294 : END IF
4295 :
4296 : ! indexing upper triangular matrix
4297 1993 : ind = adjm_size - (natom - rowind + 1)*((natom - rowind + 1) + 1)/2 + colind - rowind + 1
4298 : ! convert the upper triangular matrix into a adjm_size x 4 matrix
4299 : ! columns are: iatom, jatom, ikind, jkind
4300 1993 : interact_adjm((ind - 1)*4 + 1) = rowind
4301 1993 : interact_adjm((ind - 1)*4 + 2) = colind
4302 1993 : interact_adjm((ind - 1)*4 + 3) = ikind
4303 1993 : interact_adjm((ind - 1)*4 + 4) = jkind
4304 : END DO
4305 :
4306 28 : CALL para_env%sum(interact_adjm)
4307 :
4308 : unit_nr = cp_print_key_unit_nr(logger, dft_section, "PRINT%ADJMAT_WRITE", &
4309 : extension=".adjmat", file_form="FORMATTED", &
4310 28 : file_status="REPLACE")
4311 28 : IF (unit_nr > 0) THEN
4312 14 : WRITE (unit_nr, "(1A,2X,1A,5X,1A,4X,A5,3X,A5)") "#", "iatom", "jatom", "ikind", "jkind"
4313 88 : DO k = 1, 4*adjm_size, 4
4314 : ! print only the interacting atoms
4315 88 : IF (interact_adjm(k) > 0 .AND. interact_adjm(k + 1) > 0) THEN
4316 74 : WRITE (unit_nr, "(I8,2X,I8,3X,I6,2X,I6)") interact_adjm(k:k + 3)
4317 : END IF
4318 : END DO
4319 : END IF
4320 :
4321 28 : CALL cp_print_key_finished_output(unit_nr, logger, dft_section, "PRINT%ADJMAT_WRITE")
4322 :
4323 28 : CALL neighbor_list_iterator_release(nl_iterator)
4324 56 : DEALLOCATE (basis_set_list_a, basis_set_list_b)
4325 : END IF
4326 :
4327 13695 : CALL timestop(handle)
4328 :
4329 27390 : END SUBROUTINE write_adjacency_matrix
4330 :
4331 : ! **************************************************************************************************
4332 : !> \brief Updates Hartree potential with MP2 density. Important for REPEAT charges
4333 : !> \param rho ...
4334 : !> \param qs_env ...
4335 : !> \author Vladimir Rybkin
4336 : ! **************************************************************************************************
4337 322 : SUBROUTINE update_hartree_with_mp2(rho, qs_env)
4338 : TYPE(qs_rho_type), POINTER :: rho
4339 : TYPE(qs_environment_type), POINTER :: qs_env
4340 :
4341 : LOGICAL :: use_virial
4342 : TYPE(pw_c1d_gs_type) :: rho_tot_gspace, v_hartree_gspace
4343 : TYPE(pw_c1d_gs_type), POINTER :: rho_core
4344 : TYPE(pw_env_type), POINTER :: pw_env
4345 : TYPE(pw_poisson_type), POINTER :: poisson_env
4346 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
4347 : TYPE(pw_r3d_rs_type), POINTER :: v_hartree_rspace
4348 : TYPE(qs_energy_type), POINTER :: energy
4349 : TYPE(virial_type), POINTER :: virial
4350 :
4351 322 : NULLIFY (auxbas_pw_pool, pw_env, poisson_env, energy, rho_core, v_hartree_rspace, virial)
4352 : CALL get_qs_env(qs_env, pw_env=pw_env, energy=energy, &
4353 : rho_core=rho_core, virial=virial, &
4354 322 : v_hartree_rspace=v_hartree_rspace)
4355 :
4356 322 : use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
4357 :
4358 : IF (.NOT. use_virial) THEN
4359 :
4360 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
4361 268 : poisson_env=poisson_env)
4362 268 : CALL auxbas_pw_pool%create_pw(v_hartree_gspace)
4363 268 : CALL auxbas_pw_pool%create_pw(rho_tot_gspace)
4364 :
4365 268 : CALL calc_rho_tot_gspace(rho_tot_gspace, qs_env, rho)
4366 : CALL pw_poisson_solve(poisson_env, rho_tot_gspace, energy%hartree, &
4367 268 : v_hartree_gspace, rho_core=rho_core)
4368 :
4369 268 : CALL pw_transfer(v_hartree_gspace, v_hartree_rspace)
4370 268 : CALL pw_scale(v_hartree_rspace, v_hartree_rspace%pw_grid%dvol)
4371 :
4372 268 : CALL auxbas_pw_pool%give_back_pw(v_hartree_gspace)
4373 268 : CALL auxbas_pw_pool%give_back_pw(rho_tot_gspace)
4374 : END IF
4375 :
4376 322 : END SUBROUTINE update_hartree_with_mp2
4377 :
4378 0 : END MODULE qs_scf_post_gpw
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