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qs_scf_post_gpw.F
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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! **************************************************************************************************
15MODULE 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_quadratic_pseudospectrum, ONLY: qs_scf_post_quadratic
205 USE qs_resp, ONLY: resp_fit
206 USE qs_rho0_types, ONLY: get_rho0_mpole,&
207 mpole_rho_atom,&
208 rho0_mpole_type
209 USE qs_rho_atom_types, ONLY: rho_atom_type
210 USE qs_rho_methods, ONLY: qs_rho_update_rho
211 USE qs_rho_types, ONLY: qs_rho_get,&
212 qs_rho_type
213 USE qs_scf_csr_write, ONLY: write_hcore_matrix_csr,&
214 write_ks_matrix_csr,&
215 write_p_matrix_csr,&
216 write_s_matrix_csr
217 USE qs_scf_output, ONLY: qs_scf_write_mos
218 USE qs_scf_types, ONLY: ot_method_nr,&
219 qs_scf_env_type
220 USE qs_scf_wfn_mix, ONLY: wfn_mix
221 USE qs_spectral_localizer, ONLY: qs_scf_post_localizer
222 USE qs_subsys_types, ONLY: qs_subsys_get,&
223 qs_subsys_type
224 USE qs_wannier90, ONLY: wannier90_interface
225 USE s_square_methods, ONLY: compute_s_square
226 USE scf_control_types, ONLY: scf_control_type
227 USE stm_images, ONLY: th_stm_image
228 USE transport, ONLY: qs_scf_post_transport
229 USE trexio_utils, ONLY: write_trexio
230 USE virial_types, ONLY: virial_type
231 USE voronoi_interface, ONLY: entry_voronoi_or_bqb
232 USE xray_diffraction, ONLY: xray_diffraction_spectrum
233#include "./base/base_uses.f90"
234
235 IMPLICIT NONE
236 PRIVATE
237
238 ! Global parameters
239 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_scf_post_gpw'
240 PUBLIC :: make_lumo_gpw, &
241 scf_post_calculation_gpw, &
242 qs_scf_post_moments, &
243 write_mo_dependent_results, &
244 write_mo_free_results
245
246 CHARACTER(len=*), PARAMETER :: &
247 str_mo_cubes = "PRINT%MO_CUBES", &
248 str_mo_openpmd = "PRINT%MO_OPENPMD", &
249 str_elf_cubes = "PRINT%ELF_CUBE", &
250 str_elf_openpmd = "PRINT%ELF_OPENPMD", &
251 str_e_density_cubes = "PRINT%E_DENSITY_CUBE", &
252 str_e_density_openpmd = "PRINT%E_DENSITY_OPENPMD"
253
254 INTEGER, PARAMETER :: grid_output_cubes = 1, grid_output_openpmd = 2
255
256 REAL(kind=dp), DIMENSION(7), PARAMETER :: openpmd_unit_dimension_density = &
257 [-3, 0, 0, 0, 0, 0, 0]
258 REAL(kind=dp), DIMENSION(7), PARAMETER :: openpmd_unit_dimension_dimensionless = &
259 [0, 0, 0, 0, 0, 0, 0]
260 REAL(kind=dp), DIMENSION(7), PARAMETER :: openpmd_unit_dimension_wavefunction = &
261 [-1.5_dp, 0.0_dp, 0.0_dp, 0.0_dp, 0.0_dp, 0.0_dp, 0.0_dp]
262 REAL(kind=dp), PARAMETER :: openpmd_unit_si_density = a_bohr**(-3)
263 REAL(kind=dp), PARAMETER :: openpmd_unit_si_dimensionless = 1.0_dp
264 REAL(kind=dp), PARAMETER :: openpmd_unit_si_wavefunction = a_bohr**(-1.5_dp)
265
266 ! Generic information on whether a certain output section has been activated
267 ! or not, and on whether it has been activated in the Cube or openPMD variant.
268 ! Create with function cube_or_openpmd(), see there for further details.
269 TYPE cp_section_key
270 CHARACTER(len=default_string_length) :: relative_section_key = "" ! e.g. PRINT%MO_CUBES
271 CHARACTER(len=default_string_length) :: absolute_section_key = "" ! e.g. DFT%PRINT%MO_CUBES
272 CHARACTER(len=7) :: format_name = "" ! 'openPMD' or 'Cube', for logging
273 INTEGER :: grid_output = -1 ! either 1 for grid_output_cubes or 2 for grid_output_openpmd
274 LOGICAL :: do_output = .false.
275 CONTAINS
276 ! Open a file as either Cube or openPMD
277 PROCEDURE, PUBLIC :: print_key_unit_nr => cp_forward_print_key_unit_nr
278 ! Write either to the Cube or openPMD file
279 PROCEDURE, PUBLIC :: write_pw => cp_forward_write_pw
280 ! Close either the Cube or openPMD file
281 PROCEDURE, PUBLIC :: print_key_finished_output => cp_forward_print_key_finished_output
282 ! Helpers
283 PROCEDURE, PUBLIC :: do_openpmd => cp_section_key_do_openpmd
284 PROCEDURE, PUBLIC :: do_cubes => cp_section_key_do_cubes
285 PROCEDURE, PUBLIC :: concat_to_relative => cp_section_key_concat_to_relative
286 PROCEDURE, PUBLIC :: concat_to_absolute => cp_section_key_concat_to_absolute
287 END TYPE cp_section_key
288
289CONTAINS
290
291! **************************************************************************************************
292!> \brief Collects the effective core charge for every atom in a QS environment
293!> \param qs_env the QS environment
294!> \param zcharge effective core charges ordered by atom index
295! **************************************************************************************************
296 SUBROUTINE get_effective_core_charges(qs_env, zcharge)
297 TYPE(qs_environment_type), POINTER :: qs_env
298 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:), &
299 INTENT(OUT) :: zcharge
300
301 INTEGER :: iat, iatom, ikind, nat, natom, nkind
302 REAL(KIND=dp) :: zeff
303 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
304 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
305
306 CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set, qs_kind_set=qs_kind_set, &
307 nkind=nkind, natom=natom)
308 ALLOCATE (zcharge(natom))
309 DO ikind = 1, nkind
310 CALL get_qs_kind(qs_kind_set(ikind), zeff=zeff)
311 CALL get_atomic_kind(atomic_kind_set(ikind), natom=nat)
312 DO iatom = 1, nat
313 iat = atomic_kind_set(ikind)%atom_list(iatom)
314 zcharge(iat) = zeff
315 END DO
316 END DO
317 END SUBROUTINE get_effective_core_charges
318
319! **************************************************************************************************
320!> \brief Append `extend_by` to the absolute path of the base section.
321!> \param self ...
322!> \param extend_by ...
323!> \return ...
324! **************************************************************************************************
325 FUNCTION cp_section_key_concat_to_absolute(self, extend_by) RESULT(res)
326 CLASS(cp_section_key), INTENT(IN) :: self
327 CHARACTER(*), INTENT(IN) :: extend_by
328 CHARACTER(len=default_string_length) :: res
329
330 IF (len(trim(extend_by)) > 0 .AND. extend_by(1:1) == "%") THEN
331 res = trim(self%absolute_section_key)//trim(extend_by)
332 ELSE
333 res = trim(self%absolute_section_key)//"%"//trim(extend_by)
334 END IF
335 END FUNCTION cp_section_key_concat_to_absolute
336
337! **************************************************************************************************
338!> \brief Append `extend_by` to the relative path (e.g. without DFT%) of the base section.
339!> \param self ...
340!> \param extend_by ...
341!> \return ...
342! **************************************************************************************************
343 FUNCTION cp_section_key_concat_to_relative(self, extend_by) RESULT(res)
344 CLASS(cp_section_key), INTENT(IN) :: self
345 CHARACTER(*), INTENT(IN) :: extend_by
346 CHARACTER(len=default_string_length) :: res
347
348 IF (len(trim(extend_by)) > 0 .AND. extend_by(1:1) == "%") THEN
349 res = trim(self%relative_section_key)//trim(extend_by)
350 ELSE
351 res = trim(self%relative_section_key)//"%"//trim(extend_by)
352 END IF
353 END FUNCTION cp_section_key_concat_to_relative
354
355! **************************************************************************************************
356!> \brief Is Cube output active for the current base section?
357!> \param self ...
358!> \return ...
359! **************************************************************************************************
360 FUNCTION cp_section_key_do_cubes(self) RESULT(res)
361 CLASS(cp_section_key) :: self
362 LOGICAL :: res
363
364 res = self%do_output .AND. self%grid_output == grid_output_cubes
365 END FUNCTION cp_section_key_do_cubes
366
367! **************************************************************************************************
368!> \brief Is openPMD output active for the current base section?
369!> \param self ...
370!> \return ...
371! **************************************************************************************************
372 FUNCTION cp_section_key_do_openpmd(self) RESULT(res)
373 CLASS(cp_section_key) :: self
374 LOGICAL :: res
375
376 res = self%do_output .AND. self%grid_output == grid_output_openpmd
377 END FUNCTION cp_section_key_do_openpmd
378
379! **************************************************************************************************
380!> \brief Forwards to either `cp_print_key_unit_nr` or `cp_openpmd_print_key_unit_nr`,
381!> depending on the configuration of the current base section.
382!> Opens either a Cube or openPMD output file
383!> \param self ...
384!> \param logger ...
385!> \param basis_section ...
386!> \param print_key_path ...
387!> \param extension ...
388!> \param middle_name ...
389!> \param local ...
390!> \param log_filename ...
391!> \param ignore_should_output ...
392!> \param file_form ...
393!> \param file_position ...
394!> \param file_action ...
395!> \param file_status ...
396!> \param do_backup ...
397!> \param on_file ...
398!> \param is_new_file ...
399!> \param mpi_io ...
400!> \param fout ...
401!> \param openpmd_basename ...
402!> \param openpmd_unit_dimension ...
403!> \param openpmd_unit_si ...
404!> \param sim_time ...
405!> \return ...
406! **************************************************************************************************
407 FUNCTION cp_forward_print_key_unit_nr( &
408 self, &
409 logger, &
410 basis_section, &
411 print_key_path, &
412 extension, &
413 middle_name, &
414 local, &
415 log_filename, &
416 ignore_should_output, &
417 file_form, &
418 file_position, &
419 file_action, &
420 file_status, &
421 do_backup, &
422 on_file, &
423 is_new_file, &
424 mpi_io, &
425 fout, &
426 openpmd_basename, &
427 openpmd_unit_dimension, &
428 openpmd_unit_si, &
429 sim_time) RESULT(res)
430
431 CLASS(cp_section_key), INTENT(IN) :: self
432 TYPE(cp_logger_type), POINTER :: logger
433 TYPE(section_vals_type), INTENT(IN) :: basis_section
434 CHARACTER(len=*), INTENT(IN), OPTIONAL :: print_key_path
435 CHARACTER(len=*), INTENT(IN) :: extension
436 CHARACTER(len=*), INTENT(IN), OPTIONAL :: middle_name
437 LOGICAL, INTENT(IN), OPTIONAL :: local, log_filename, ignore_should_output
438 CHARACTER(len=*), INTENT(IN), OPTIONAL :: file_form, file_position, file_action, &
439 file_status
440 LOGICAL, INTENT(IN), OPTIONAL :: do_backup, on_file
441 LOGICAL, INTENT(OUT), OPTIONAL :: is_new_file
442 LOGICAL, INTENT(INOUT), OPTIONAL :: mpi_io
443 CHARACTER(len=default_path_length), INTENT(OUT), &
444 OPTIONAL :: fout
445 CHARACTER(len=*), INTENT(IN), OPTIONAL :: openpmd_basename
446 REAL(kind=dp), DIMENSION(7), OPTIONAL, INTENT(IN) :: openpmd_unit_dimension
447 REAL(kind=dp), OPTIONAL, INTENT(IN) :: openpmd_unit_si
448 REAL(kind=dp), OPTIONAL, INTENT(IN) :: sim_time
449 INTEGER :: res
450
451 IF (self%grid_output == grid_output_cubes) THEN
452 res = cp_print_key_unit_nr( &
453 logger, basis_section, print_key_path, extension=extension, &
454 middle_name=middle_name, local=local, log_filename=log_filename, &
455 ignore_should_output=ignore_should_output, file_form=file_form, &
456 file_position=file_position, file_action=file_action, &
457 file_status=file_status, do_backup=do_backup, on_file=on_file, &
458 is_new_file=is_new_file, mpi_io=mpi_io, fout=fout)
459 ELSE
460 res = cp_openpmd_print_key_unit_nr( &
461 logger, &
462 basis_section, &
463 print_key_path, &
464 middle_name=middle_name, &
465 ignore_should_output=ignore_should_output, &
466 mpi_io=mpi_io, &
467 fout=fout, &
468 openpmd_basename=openpmd_basename, &
469 openpmd_unit_dimension=openpmd_unit_dimension, &
470 openpmd_unit_si=openpmd_unit_si, &
471 sim_time=sim_time)
472 END IF
473 END FUNCTION cp_forward_print_key_unit_nr
474
475! **************************************************************************************************
476!> \brief Forwards to either `cp_pw_to_cube` or `cp_pw_to_openpmd`,
477!> depending on the configuration of the current base section.
478!> Writes data to either a Cube or an openPMD file.
479!> \param self ...
480!> \param pw ...
481!> \param unit_nr ...
482!> \param title ...
483!> \param particles ...
484!> \param zeff ...
485!> \param stride ...
486!> \param max_file_size_mb ...
487!> \param zero_tails ...
488!> \param silent ...
489!> \param mpi_io ...
490! **************************************************************************************************
491 SUBROUTINE cp_forward_write_pw( &
492 self, &
493 pw, &
494 unit_nr, &
495 title, &
496 particles, &
497 zeff, &
498 stride, &
499 max_file_size_mb, &
500 zero_tails, &
501 silent, &
502 mpi_io &
503 )
504 CLASS(cp_section_key), INTENT(IN) :: self
505 TYPE(pw_r3d_rs_type), INTENT(IN) :: pw
506 INTEGER, INTENT(IN) :: unit_nr
507 CHARACTER(*), INTENT(IN), OPTIONAL :: title
508 TYPE(particle_list_type), POINTER :: particles
509 INTEGER, DIMENSION(:), OPTIONAL, POINTER :: stride
510 REAL(KIND=dp), INTENT(IN), OPTIONAL :: max_file_size_mb
511 LOGICAL, INTENT(IN), OPTIONAL :: zero_tails, silent, mpi_io
512 REAL(KIND=dp), DIMENSION(:), OPTIONAL :: zeff
513
514 IF (self%grid_output == grid_output_cubes) THEN
515 CALL cp_pw_to_cube(pw, unit_nr, title, particles, zeff, stride, max_file_size_mb, zero_tails, silent, mpi_io)
516 ELSE
517 CALL cp_pw_to_openpmd(pw, unit_nr, title, particles, zeff, stride, zero_tails, silent, mpi_io)
518 END IF
519 END SUBROUTINE cp_forward_write_pw
520
521! **************************************************************************************************
522!> \brief Forwards to either `cp_print_key_finished_output` or `cp_openpmd_print_key_finished_output`,
523!> depending on the configuration of the current base section.
524!> Closes either a Cube file or a reference to a section within an openPMD file.
525!> \param self ...
526!> \param unit_nr ...
527!> \param logger ...
528!> \param basis_section ...
529!> \param print_key_path ...
530!> \param local ...
531!> \param ignore_should_output ...
532!> \param on_file ...
533!> \param mpi_io ...
534! **************************************************************************************************
535 SUBROUTINE cp_forward_print_key_finished_output(self, unit_nr, logger, basis_section, &
536 print_key_path, local, ignore_should_output, on_file, &
537 mpi_io)
538 CLASS(cp_section_key), INTENT(IN) :: self
539 INTEGER, INTENT(INOUT) :: unit_nr
540 TYPE(cp_logger_type), POINTER :: logger
541 TYPE(section_vals_type), INTENT(IN) :: basis_section
542 CHARACTER(len=*), INTENT(IN), OPTIONAL :: print_key_path
543 LOGICAL, INTENT(IN), OPTIONAL :: local, ignore_should_output, on_file, &
544 mpi_io
545
546 IF (self%grid_output == grid_output_cubes) THEN
547 CALL cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
548 ELSE
549 CALL cp_openpmd_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, mpi_io)
550 END IF
551 END SUBROUTINE cp_forward_print_key_finished_output
552
553 !
554! **************************************************************************************************
555!> \brief Decides if a particular output routine will write to openPMD, to Cube or to none.
556!> Writing to both is not supported.
557!> The distinction between Cube and openPMD output works such that the output configuration
558!> sections exist as duplicates: E.g. for DFT%PRINT%MO_CUBES,
559!> there additionally exists DFT%PRINT%MO_OPENPMD.
560!> The internal base configuration for such sections is identical; additionally there
561!> exist format-specific options such as APPEND for Cube or OPENPMD_CFG_FILE for openPMD.
562!> The routines in this file alternate between using relative section paths without the
563!> %DFT prefix (e.g. PRINT%MO_CUBES) or absolute section paths with the %DF% prefix
564!> (e.g. DFT%PRINT%MO_CUBES). Call this routine with the relative paths.
565!> \param input ...
566!> \param str_cubes ...
567!> \param str_openpmd ...
568!> \param logger ...
569!> \return ...
570! **************************************************************************************************
571 FUNCTION cube_or_openpmd(input, str_cubes, str_openpmd, logger) RESULT(res)
572 TYPE(section_vals_type), POINTER :: input
573 CHARACTER(len=*), INTENT(IN) :: str_cubes, str_openpmd
574 TYPE(cp_logger_type), POINTER :: logger
575 TYPE(cp_section_key) :: res
576
577 LOGICAL :: do_cubes, do_openpmd
578
579 do_cubes = btest(cp_print_key_should_output( &
580 logger%iter_info, input, &
581 "DFT%"//trim(adjustl(str_cubes))), cp_p_file)
582 do_openpmd = btest(cp_print_key_should_output( &
583 logger%iter_info, input, &
584 "DFT%"//trim(adjustl(str_openpmd))), cp_p_file)
585 ! Having Cube and openPMD output both active should be theoretically possible.
586 ! It would require some extra handling for the unit_nr return values.
587 ! (e.g. returning the Cube unit_nr and internally storing the associated openPMD unit_nr).
588 cpassert(.NOT. (do_cubes .AND. do_openpmd))
589 res%do_output = do_cubes .OR. do_openpmd
590 IF (do_openpmd) THEN
591 res%grid_output = grid_output_openpmd
592 res%relative_section_key = trim(adjustl(str_openpmd))
593 res%format_name = "openPMD"
594 ELSE
595 res%grid_output = grid_output_cubes
596 res%relative_section_key = trim(adjustl(str_cubes))
597 res%format_name = "Cube"
598 END IF
599 res%absolute_section_key = "DFT%"//trim(adjustl(res%relative_section_key))
600 END FUNCTION cube_or_openpmd
601
602! **************************************************************************************************
603!> \brief This section key is named WRITE_CUBE for Cube which does not make much sense
604!> for openPMD, so this key name has to be distinguished.
605!> \param grid_output ...
606!> \return ...
607! **************************************************************************************************
608 FUNCTION section_key_do_write(grid_output) RESULT(res)
609 INTEGER, INTENT(IN) :: grid_output
610 CHARACTER(len=32) :: res
611
612 IF (grid_output == grid_output_cubes) THEN
613 res = "%WRITE_CUBE"
614 ELSE IF (grid_output == grid_output_openpmd) THEN
615 res = "%WRITE_OPENPMD"
616 END IF
617 END FUNCTION section_key_do_write
618
619! **************************************************************************************************
620!> \brief Prints the output message for density file writing
621!> \param output_unit Unit number for output
622!> \param prefix The message prefix (e.g., "The total electron density")
623!> \param e_density_section Section key containing grid_output and format_name
624!> \param filename The actual filename or pattern used
625! **************************************************************************************************
626 SUBROUTINE print_density_output_message(output_unit, prefix, e_density_section, filename)
627 INTEGER, INTENT(IN) :: output_unit
628 CHARACTER(len=*), INTENT(IN) :: prefix
629 TYPE(cp_section_key), INTENT(IN) :: e_density_section
630 CHARACTER(len=*), INTENT(IN) :: filename
631
632 IF (e_density_section%grid_output == grid_output_openpmd) THEN
633 WRITE (unit=output_unit, fmt="(/,T2,A)") &
634 trim(prefix)//" is written in " &
635 //e_density_section%format_name &
636 //" file format to the file / file pattern:", &
637 trim(filename)
638 ELSE
639 WRITE (unit=output_unit, fmt="(/,T2,A,/,/,T2,A)") &
640 trim(prefix)//" is written in " &
641 //e_density_section%format_name &
642 //" file format to the file:", &
643 trim(filename)
644 END IF
645 END SUBROUTINE print_density_output_message
646
647! **************************************************************************************************
648!> \brief collects possible post - scf calculations and prints info / computes properties.
649!> \param qs_env the qs_env in which the qs_env lives
650!> \param wf_type ...
651!> \param do_mp2 ...
652!> \par History
653!> 02.2003 created [fawzi]
654!> 10.2004 moved here from qs_scf [Joost VandeVondele]
655!> started splitting out different subroutines
656!> 10.2015 added header for wave-function correlated methods [Vladimir Rybkin]
657!> \author fawzi
658!> \note
659!> this function changes mo_eigenvectors and mo_eigenvalues, depending on the print keys.
660!> In particular, MO_CUBES causes the MOs to be rotated to make them eigenstates of the KS
661!> matrix, and mo_eigenvalues is updated accordingly. This can, for unconverged wavefunctions,
662!> change afterwards slightly the forces (hence small numerical differences between MD
663!> with and without the debug print level). Ideally this should not happen...
664! **************************************************************************************************
665 SUBROUTINE scf_post_calculation_gpw(qs_env, wf_type, do_mp2)
666
667 TYPE(qs_environment_type), POINTER :: qs_env
668 CHARACTER(6), OPTIONAL :: wf_type
669 LOGICAL, OPTIONAL :: do_mp2
670
671 CHARACTER(len=*), PARAMETER :: routinen = 'scf_post_calculation_gpw', &
672 warning_cube_kpoint = "Print MO cubes not implemented for k-point calculations", &
673 warning_openpmd_kpoint = "Writing to openPMD not implemented for k-point calculations"
674
675 INTEGER :: handle, homo, ispin, min_lumos, n_rep, &
676 nchk_nmoloc, nhomo, nlumo, nlumo_stm, &
677 nlumos, nmo, nspins, output_unit, &
678 unit_nr
679 INTEGER, DIMENSION(:, :, :), POINTER :: marked_states
680 LOGICAL :: check_write, compute_lumos, do_homo, do_kpoints, do_mixed, do_stm, &
681 do_wannier_cubes, has_homo, has_lumo, loc_explicit, loc_print_explicit, my_do_mp2, &
682 my_localized_wfn, p_loc, p_loc_homo, p_loc_lumo, p_loc_mixed
683 REAL(dp) :: e_kin
684 REAL(kind=dp) :: gap, homo_lumo(2, 2), total_zeff_corr
685 REAL(kind=dp), DIMENSION(:), POINTER :: mo_eigenvalues
686 TYPE(admm_type), POINTER :: admm_env
687 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
688 TYPE(cp_1d_r_p_type), DIMENSION(:), POINTER :: mixed_evals, occupied_evals, &
689 unoccupied_evals, unoccupied_evals_stm
690 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: mixed_orbs, occupied_orbs
691 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:), &
692 TARGET :: homo_localized, lumo_localized, &
693 mixed_localized
694 TYPE(cp_fm_type), DIMENSION(:), POINTER :: lumo_ptr, mo_loc_history, &
695 unoccupied_orbs, unoccupied_orbs_stm
696 TYPE(cp_fm_type), POINTER :: mo_coeff
697 TYPE(cp_logger_type), POINTER :: logger
698 TYPE(cp_section_key) :: mo_section
699 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_rmpv, matrix_p_mp2, matrix_s, &
700 mo_derivs
701 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: kinetic_m, rho_ao
702 TYPE(dft_control_type), POINTER :: dft_control
703 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
704 TYPE(molecule_type), POINTER :: molecule_set(:)
705 TYPE(mp_para_env_type), POINTER :: para_env
706 TYPE(particle_list_type), POINTER :: particles
707 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
708 TYPE(pw_c1d_gs_type) :: wf_g
709 TYPE(pw_env_type), POINTER :: pw_env
710 TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: pw_pools
711 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
712 TYPE(pw_r3d_rs_type) :: wf_r
713 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
714 TYPE(qs_loc_env_type), POINTER :: qs_loc_env_homo, qs_loc_env_lumo, &
715 qs_loc_env_mixed
716 TYPE(qs_rho_type), POINTER :: rho
717 TYPE(qs_scf_env_type), POINTER :: scf_env
718 TYPE(qs_subsys_type), POINTER :: subsys
719 TYPE(rtp_control_type), POINTER :: rtp_control
720 TYPE(scf_control_type), POINTER :: scf_control
721 TYPE(section_vals_type), POINTER :: dft_section, input, loc_print_section, &
722 localize_section, print_key, &
723 stm_section
724
725 CALL timeset(routinen, handle)
726
727 logger => cp_get_default_logger()
728 output_unit = cp_logger_get_default_io_unit(logger)
729
730 ! Print out the type of wavefunction to distinguish between SCF and post-SCF
731 my_do_mp2 = .false.
732 IF (PRESENT(do_mp2)) my_do_mp2 = do_mp2
733 IF (PRESENT(wf_type)) THEN
734 IF (output_unit > 0) THEN
735 WRITE (unit=output_unit, fmt='(/,(T1,A))') repeat("-", 40)
736 WRITE (unit=output_unit, fmt='(/,(T3,A,T19,A,T25,A))') "Properties from ", wf_type, " density"
737 WRITE (unit=output_unit, fmt='(/,(T1,A))') repeat("-", 40)
738 END IF
739 END IF
740
741 ! Writes the data that is already available in qs_env
742 CALL get_qs_env(qs_env, scf_env=scf_env)
743
744 my_localized_wfn = .false.
745 NULLIFY (admm_env, dft_control, pw_env, auxbas_pw_pool, pw_pools, mos, rho, &
746 mo_coeff, ks_rmpv, matrix_s, qs_loc_env_homo, qs_loc_env_lumo, scf_control, &
747 unoccupied_orbs, mo_eigenvalues, unoccupied_evals, &
748 unoccupied_evals_stm, molecule_set, mo_derivs, &
749 subsys, particles, input, print_key, kinetic_m, marked_states, &
750 mixed_evals, qs_loc_env_mixed)
751 NULLIFY (lumo_ptr, rho_ao)
752
753 has_homo = .false.
754 has_lumo = .false.
755 p_loc = .false.
756 p_loc_homo = .false.
757 p_loc_lumo = .false.
758 p_loc_mixed = .false.
759
760 cpassert(ASSOCIATED(scf_env))
761 cpassert(ASSOCIATED(qs_env))
762 ! Here we start with data that needs a postprocessing...
763 CALL get_qs_env(qs_env, &
764 dft_control=dft_control, &
765 molecule_set=molecule_set, &
766 scf_control=scf_control, &
767 do_kpoints=do_kpoints, &
768 input=input, &
769 subsys=subsys, &
770 rho=rho, &
771 pw_env=pw_env, &
772 particle_set=particle_set, &
773 atomic_kind_set=atomic_kind_set, &
774 qs_kind_set=qs_kind_set)
775 rtp_control => dft_control%rtp_control
776 CALL qs_subsys_get(subsys, particles=particles)
777
778 CALL qs_rho_get(rho, rho_ao_kp=rho_ao)
779
780 IF (my_do_mp2) THEN
781 ! Get the HF+MP2 density
782 CALL get_qs_env(qs_env, matrix_p_mp2=matrix_p_mp2)
783 DO ispin = 1, dft_control%nspins
784 CALL dbcsr_add(rho_ao(ispin, 1)%matrix, matrix_p_mp2(ispin)%matrix, 1.0_dp, 1.0_dp)
785 END DO
786 CALL qs_rho_update_rho(rho, qs_env=qs_env)
787 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.true.)
788 ! In MP2 case update the Hartree potential
789 CALL update_hartree_with_mp2(rho, qs_env)
790 END IF
791
792 CALL write_available_results(qs_env, scf_env)
793
794 ! **** the kinetic energy
795 IF (cp_print_key_should_output(logger%iter_info, input, &
796 "DFT%PRINT%KINETIC_ENERGY") /= 0) THEN
797 CALL get_qs_env(qs_env, kinetic_kp=kinetic_m)
798 cpassert(ASSOCIATED(kinetic_m))
799 cpassert(ASSOCIATED(kinetic_m(1, 1)%matrix))
800 CALL calculate_ptrace(kinetic_m, rho_ao, e_kin, dft_control%nspins)
801 unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%KINETIC_ENERGY", &
802 extension=".Log")
803 IF (unit_nr > 0) THEN
804 WRITE (unit_nr, '(T3,A,T55,F25.14)') "Electronic kinetic energy:", e_kin
805 END IF
806 CALL cp_print_key_finished_output(unit_nr, logger, input, &
807 "DFT%PRINT%KINETIC_ENERGY")
808 END IF
809
810 ! Atomic Charges that require further computation
811 CALL qs_scf_post_charges(input, logger, qs_env)
812
813 ! Moments of charge distribution
814 CALL qs_scf_post_moments(input, logger, qs_env, output_unit)
815
816 CALL qs_scf_post_fod(input, logger, qs_env, output_unit)
817
818 ! Determine if we need to computer properties using the localized centers
819 dft_section => section_vals_get_subs_vals(input, "DFT")
820 localize_section => section_vals_get_subs_vals(dft_section, "LOCALIZE")
821 loc_print_section => section_vals_get_subs_vals(localize_section, "PRINT")
822 CALL section_vals_get(localize_section, explicit=loc_explicit)
823 CALL section_vals_get(loc_print_section, explicit=loc_print_explicit)
824
825 ! Print_keys controlled by localization
826 IF (loc_print_explicit) THEN
827 print_key => section_vals_get_subs_vals(loc_print_section, "MOLECULAR_DIPOLES")
828 p_loc = btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)
829 print_key => section_vals_get_subs_vals(loc_print_section, "TOTAL_DIPOLE")
830 p_loc = p_loc .OR. btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)
831 print_key => section_vals_get_subs_vals(loc_print_section, "WANNIER_CENTERS")
832 p_loc = p_loc .OR. btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)
833 print_key => section_vals_get_subs_vals(loc_print_section, "WANNIER_SPREADS")
834 p_loc = p_loc .OR. btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)
835 print_key => section_vals_get_subs_vals(loc_print_section, "WANNIER_CUBES")
836 p_loc = p_loc .OR. btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)
837 print_key => section_vals_get_subs_vals(loc_print_section, "MOLECULAR_STATES")
838 p_loc = p_loc .OR. btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)
839 print_key => section_vals_get_subs_vals(loc_print_section, "MOLECULAR_MOMENTS")
840 p_loc = p_loc .OR. btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)
841 print_key => section_vals_get_subs_vals(loc_print_section, "LOCALIZED_MOMENTS")
842 p_loc = p_loc .OR. btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)
843 print_key => section_vals_get_subs_vals(loc_print_section, "WANNIER_STATES")
844 p_loc = p_loc .OR. btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)
845 ELSE
846 p_loc = .false.
847 END IF
848 IF (loc_explicit) THEN
849 p_loc_homo = (section_get_ival(localize_section, "STATES") == do_loc_homo .OR. &
850 section_get_ival(localize_section, "STATES") == do_loc_both) .AND. p_loc
851 p_loc_lumo = (section_get_ival(localize_section, "STATES") == do_loc_lumo .OR. &
852 section_get_ival(localize_section, "STATES") == do_loc_both) .AND. p_loc
853 p_loc_mixed = (section_get_ival(localize_section, "STATES") == do_loc_mixed) .AND. p_loc
854 CALL section_vals_val_get(localize_section, "LIST_UNOCCUPIED", n_rep_val=n_rep)
855 ELSE
856 p_loc_homo = .false.
857 p_loc_lumo = .false.
858 p_loc_mixed = .false.
859 n_rep = 0
860 END IF
861
862 IF (n_rep == 0 .AND. p_loc_lumo) THEN
863 CALL cp_abort(__location__, "No LIST_UNOCCUPIED was specified, "// &
864 "therefore localization of unoccupied states will be skipped!")
865 p_loc_lumo = .false.
866 END IF
867
868 ! Control for STM
869 stm_section => section_vals_get_subs_vals(input, "DFT%PRINT%STM")
870 CALL section_vals_get(stm_section, explicit=do_stm)
871 nlumo_stm = 0
872 IF (do_stm) nlumo_stm = section_get_ival(stm_section, "NLUMO")
873
874 ! check for CUBES or openPMD (MOs and WANNIERS)
875 mo_section = cube_or_openpmd(input, str_mo_cubes, str_mo_openpmd, logger)
876
877 IF (loc_print_explicit) THEN
878 do_wannier_cubes = btest(cp_print_key_should_output(logger%iter_info, loc_print_section, &
879 "WANNIER_CUBES"), cp_p_file)
880 ELSE
881 do_wannier_cubes = .false.
882 END IF
883 nlumo = section_get_ival(dft_section, mo_section%concat_to_relative("%NLUMO"))
884 nhomo = section_get_ival(dft_section, mo_section%concat_to_relative("%NHOMO"))
885
886 ! Setup the grids needed to compute a wavefunction given a vector..
887 IF (((mo_section%do_output .OR. do_wannier_cubes) .AND. (nlumo /= 0 .OR. nhomo /= 0)) .OR. p_loc) THEN
888 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
889 pw_pools=pw_pools)
890 CALL auxbas_pw_pool%create_pw(wf_r)
891 CALL auxbas_pw_pool%create_pw(wf_g)
892 END IF
893
894 IF (dft_control%restricted) THEN
895 !For ROKS useful only first term
896 nspins = 1
897 ELSE
898 nspins = dft_control%nspins
899 END IF
900 !Some info about ROKS
901 IF (dft_control%restricted .AND. (mo_section%do_output .OR. p_loc_homo)) THEN
902 CALL cp_abort(__location__, "Unclear how we define MOs / localization in the restricted case ... ")
903 ! It is possible to obtain Wannier centers for ROKS without rotations for SINGLE OCCUPIED ORBITALS
904 END IF
905 ! Makes the MOs eigenstates, computes eigenvalues, write cubes
906 IF (do_kpoints) THEN
907 cpwarn_if(mo_section%do_cubes(), warning_cube_kpoint)
908 cpwarn_if(mo_section%do_openpmd(), warning_openpmd_kpoint)
909 ELSE
910 CALL get_qs_env(qs_env, &
911 mos=mos, &
912 matrix_ks=ks_rmpv)
913 IF ((mo_section%do_output .AND. nhomo /= 0) .OR. do_stm) THEN
914 CALL get_qs_env(qs_env, mo_derivs=mo_derivs)
915 IF (dft_control%do_admm) THEN
916 CALL get_qs_env(qs_env, admm_env=admm_env)
917 CALL make_mo_eig(mos, nspins, ks_rmpv, scf_control, mo_derivs, admm_env=admm_env)
918 ELSE
919 IF (dft_control%hairy_probes) THEN
920 scf_control%smear%do_smear = .false.
921 CALL make_mo_eig(mos, dft_control%nspins, ks_rmpv, scf_control, mo_derivs, &
922 hairy_probes=dft_control%hairy_probes, &
923 probe=dft_control%probe)
924 ELSE
925 CALL make_mo_eig(mos, dft_control%nspins, ks_rmpv, scf_control, mo_derivs)
926 END IF
927 END IF
928 DO ispin = 1, dft_control%nspins
929 CALL get_mo_set(mo_set=mos(ispin), eigenvalues=mo_eigenvalues, homo=homo)
930 homo_lumo(ispin, 1) = mo_eigenvalues(homo)
931 END DO
932 has_homo = .true.
933 END IF
934 IF (mo_section%do_output .AND. nhomo /= 0) THEN
935 DO ispin = 1, nspins
936 ! Prints the cube files of OCCUPIED ORBITALS
937 CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, &
938 eigenvalues=mo_eigenvalues, homo=homo, nmo=nmo)
939 CALL qs_scf_post_occ_cubes(input, dft_section, dft_control, logger, qs_env, &
940 mo_coeff, wf_g, wf_r, particles, homo, ispin, mo_section)
941 END DO
942 END IF
943 END IF
944
945 ! Initialize the localization environment, needed e.g. for wannier functions and molecular states
946 ! Gets localization info for the occupied orbs
947 ! - Possibly gets wannier functions
948 ! - Possibly gets molecular states
949 IF (p_loc_homo) THEN
950 IF (do_kpoints) THEN
951 cpwarn("Localization not implemented for k-point calculations!")
952 ELSE IF (dft_control%restricted &
953 .AND. (section_get_ival(localize_section, "METHOD") /= do_loc_none) &
954 .AND. (section_get_ival(localize_section, "METHOD") /= do_loc_jacobi)) THEN
955 cpabort("ROKS works only with LOCALIZE METHOD NONE or JACOBI")
956 ELSE
957 ALLOCATE (occupied_orbs(dft_control%nspins))
958 ALLOCATE (occupied_evals(dft_control%nspins))
959 ALLOCATE (homo_localized(dft_control%nspins))
960 DO ispin = 1, dft_control%nspins
961 CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, &
962 eigenvalues=mo_eigenvalues)
963 occupied_orbs(ispin) = mo_coeff
964 occupied_evals(ispin)%array => mo_eigenvalues
965 CALL cp_fm_create(homo_localized(ispin), occupied_orbs(ispin)%matrix_struct)
966 CALL cp_fm_to_fm(occupied_orbs(ispin), homo_localized(ispin))
967 END DO
968
969 CALL get_qs_env(qs_env, mo_loc_history=mo_loc_history)
970 do_homo = .true.
971
972 ALLOCATE (qs_loc_env_homo)
973 CALL qs_loc_env_create(qs_loc_env_homo)
974 CALL qs_loc_control_init(qs_loc_env_homo, localize_section, do_homo=do_homo)
975 CALL qs_loc_init(qs_env, qs_loc_env_homo, localize_section, homo_localized, do_homo, &
976 mo_section%do_output, mo_loc_history=mo_loc_history)
977 CALL get_localization_info(qs_env, qs_loc_env_homo, localize_section, homo_localized, &
978 wf_r, wf_g, particles, occupied_orbs, occupied_evals, marked_states)
979
980 !retain the homo_localized for future use
981 IF (qs_loc_env_homo%localized_wfn_control%use_history) THEN
982 CALL retain_history(mo_loc_history, homo_localized)
983 CALL set_qs_env(qs_env, mo_loc_history=mo_loc_history)
984 END IF
985
986 !write restart for localization of occupied orbitals
987 CALL loc_write_restart(qs_loc_env_homo, loc_print_section, mos, &
988 homo_localized, do_homo)
989 CALL cp_fm_release(homo_localized)
990 DEALLOCATE (occupied_orbs)
991 DEALLOCATE (occupied_evals)
992 ! Print Total Dipole if the localization has been performed
993 IF (qs_loc_env_homo%do_localize) THEN
994 CALL loc_dipole(input, dft_control, qs_loc_env_homo, logger, qs_env)
995 END IF
996 END IF
997 END IF
998
999 ! Gets the lumos, and eigenvalues for the lumos, and localize them if requested
1000 IF (do_kpoints) THEN
1001 IF (mo_section%do_output .OR. p_loc_lumo) THEN
1002 ! nothing at the moment, not implemented
1003 cpwarn("Localization and MO related output not implemented for k-point calculations!")
1004 END IF
1005 ELSE
1006 compute_lumos = mo_section%do_output .AND. nlumo /= 0
1007 compute_lumos = compute_lumos .OR. p_loc_lumo
1008
1009 DO ispin = 1, dft_control%nspins
1010 CALL get_mo_set(mo_set=mos(ispin), homo=homo, nmo=nmo)
1011 compute_lumos = compute_lumos .AND. homo == nmo
1012 END DO
1013
1014 IF (mo_section%do_output .AND. .NOT. compute_lumos) THEN
1015
1016 nlumo = section_get_ival(dft_section, mo_section%concat_to_relative("%NLUMO"))
1017 DO ispin = 1, dft_control%nspins
1018
1019 CALL get_mo_set(mo_set=mos(ispin), homo=homo, nmo=nmo, eigenvalues=mo_eigenvalues)
1020 IF (nlumo > nmo - homo) THEN
1021 ! this case not yet implemented
1022 ELSE
1023 IF (nlumo == -1) THEN
1024 nlumo = nmo - homo
1025 END IF
1026 IF (output_unit > 0) WRITE (output_unit, *) " "
1027 IF (output_unit > 0) WRITE (output_unit, *) " Lowest eigenvalues of the unoccupied subspace spin ", ispin
1028 IF (output_unit > 0) WRITE (output_unit, *) "---------------------------------------------"
1029 IF (output_unit > 0) WRITE (output_unit, '(4(1X,1F16.8))') mo_eigenvalues(homo + 1:homo + nlumo)
1030
1031 ! Prints the cube files of UNOCCUPIED ORBITALS
1032 CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff)
1033 CALL qs_scf_post_unocc_cubes(input, dft_section, dft_control, logger, qs_env, &
1034 mo_coeff, wf_g, wf_r, particles, nlumo, homo, ispin, lumo=homo + 1, mo_section=mo_section)
1035 END IF
1036 END DO
1037
1038 END IF
1039
1040 IF (compute_lumos) THEN
1041 check_write = .true.
1042 min_lumos = nlumo
1043 IF (nlumo == 0) check_write = .false.
1044 IF (p_loc_lumo) THEN
1045 do_homo = .false.
1046 ALLOCATE (qs_loc_env_lumo)
1047 CALL qs_loc_env_create(qs_loc_env_lumo)
1048 CALL qs_loc_control_init(qs_loc_env_lumo, localize_section, do_homo=do_homo)
1049 min_lumos = max(maxval(qs_loc_env_lumo%localized_wfn_control%loc_states(:, :)), nlumo)
1050 END IF
1051
1052 ALLOCATE (unoccupied_orbs(dft_control%nspins))
1053 ALLOCATE (unoccupied_evals(dft_control%nspins))
1054 CALL make_lumo_gpw(qs_env, scf_env, unoccupied_orbs, unoccupied_evals, min_lumos, nlumos)
1055 lumo_ptr => unoccupied_orbs
1056 DO ispin = 1, dft_control%nspins
1057 has_lumo = .true.
1058 homo_lumo(ispin, 2) = unoccupied_evals(ispin)%array(1)
1059 CALL get_mo_set(mo_set=mos(ispin), homo=homo)
1060 IF (check_write) THEN
1061 IF (p_loc_lumo .AND. nlumo /= -1) nlumos = min(nlumo, nlumos)
1062 ! Prints the cube files of UNOCCUPIED ORBITALS
1063 CALL qs_scf_post_unocc_cubes(input, dft_section, dft_control, logger, qs_env, &
1064 unoccupied_orbs(ispin), wf_g, wf_r, particles, nlumos, homo, ispin, mo_section=mo_section)
1065 END IF
1066 END DO
1067
1068 IF (p_loc_lumo) THEN
1069 ALLOCATE (lumo_localized(dft_control%nspins))
1070 DO ispin = 1, dft_control%nspins
1071 CALL cp_fm_create(lumo_localized(ispin), unoccupied_orbs(ispin)%matrix_struct)
1072 CALL cp_fm_to_fm(unoccupied_orbs(ispin), lumo_localized(ispin))
1073 END DO
1074 CALL qs_loc_init(qs_env, qs_loc_env_lumo, localize_section, lumo_localized, do_homo, mo_section%do_output, &
1075 evals=unoccupied_evals)
1076 CALL qs_loc_env_init(qs_loc_env_lumo, qs_loc_env_lumo%localized_wfn_control, qs_env, &
1077 loc_coeff=unoccupied_orbs)
1078 CALL get_localization_info(qs_env, qs_loc_env_lumo, localize_section, &
1079 lumo_localized, wf_r, wf_g, particles, &
1080 unoccupied_orbs, unoccupied_evals, marked_states)
1081 CALL loc_write_restart(qs_loc_env_lumo, loc_print_section, mos, homo_localized, do_homo, &
1082 evals=unoccupied_evals)
1083 lumo_ptr => lumo_localized
1084 END IF
1085 END IF
1086
1087 IF (has_homo .AND. has_lumo) THEN
1088 IF (output_unit > 0) WRITE (output_unit, *) " "
1089 DO ispin = 1, dft_control%nspins
1090 IF (.NOT. scf_control%smear%do_smear) THEN
1091 gap = homo_lumo(ispin, 2) - homo_lumo(ispin, 1)
1092 IF (output_unit > 0) WRITE (output_unit, '(T2,A,F12.6)') &
1093 "HOMO - LUMO gap [eV] :", gap*evolt
1094 END IF
1095 END DO
1096 END IF
1097 END IF
1098
1099 IF (p_loc_mixed) THEN
1100 IF (do_kpoints) THEN
1101 cpwarn("Localization not implemented for k-point calculations!")
1102 ELSE IF (dft_control%restricted) THEN
1103 IF (output_unit > 0) WRITE (output_unit, *) &
1104 " Unclear how we define MOs / localization in the restricted case... skipping"
1105 ELSE
1106
1107 ALLOCATE (mixed_orbs(dft_control%nspins))
1108 ALLOCATE (mixed_evals(dft_control%nspins))
1109 ALLOCATE (mixed_localized(dft_control%nspins))
1110 DO ispin = 1, dft_control%nspins
1111 CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, &
1112 eigenvalues=mo_eigenvalues)
1113 mixed_orbs(ispin) = mo_coeff
1114 mixed_evals(ispin)%array => mo_eigenvalues
1115 CALL cp_fm_create(mixed_localized(ispin), mixed_orbs(ispin)%matrix_struct)
1116 CALL cp_fm_to_fm(mixed_orbs(ispin), mixed_localized(ispin))
1117 END DO
1118
1119 CALL get_qs_env(qs_env, mo_loc_history=mo_loc_history)
1120 do_homo = .false.
1121 do_mixed = .true.
1122 total_zeff_corr = scf_env%sum_zeff_corr
1123 ALLOCATE (qs_loc_env_mixed)
1124 CALL qs_loc_env_create(qs_loc_env_mixed)
1125 CALL qs_loc_control_init(qs_loc_env_mixed, localize_section, do_homo=do_homo, do_mixed=do_mixed)
1126 CALL qs_loc_init(qs_env, qs_loc_env_mixed, localize_section, mixed_localized, do_homo, &
1127 mo_section%do_output, mo_loc_history=mo_loc_history, tot_zeff_corr=total_zeff_corr, &
1128 do_mixed=do_mixed)
1129
1130 DO ispin = 1, dft_control%nspins
1131 CALL cp_fm_get_info(mixed_localized(ispin), ncol_global=nchk_nmoloc)
1132 END DO
1133
1134 CALL get_localization_info(qs_env, qs_loc_env_mixed, localize_section, mixed_localized, &
1135 wf_r, wf_g, particles, mixed_orbs, mixed_evals, marked_states)
1136
1137 !retain the homo_localized for future use
1138 IF (qs_loc_env_mixed%localized_wfn_control%use_history) THEN
1139 CALL retain_history(mo_loc_history, mixed_localized)
1140 CALL set_qs_env(qs_env, mo_loc_history=mo_loc_history)
1141 END IF
1142
1143 !write restart for localization of occupied orbitals
1144 CALL loc_write_restart(qs_loc_env_mixed, loc_print_section, mos, &
1145 mixed_localized, do_homo, do_mixed=do_mixed)
1146 CALL cp_fm_release(mixed_localized)
1147 DEALLOCATE (mixed_orbs)
1148 DEALLOCATE (mixed_evals)
1149 END IF
1150 END IF
1151
1152 ! Deallocate grids needed to compute wavefunctions
1153 IF (((mo_section%do_output .OR. do_wannier_cubes) .AND. (nlumo /= 0 .OR. nhomo /= 0)) .OR. p_loc) THEN
1154 CALL auxbas_pw_pool%give_back_pw(wf_r)
1155 CALL auxbas_pw_pool%give_back_pw(wf_g)
1156 END IF
1157
1158 ! Destroy the localization environment
1159 IF (.NOT. do_kpoints) THEN
1160 IF (p_loc_homo) THEN
1161 CALL qs_loc_env_release(qs_loc_env_homo)
1162 DEALLOCATE (qs_loc_env_homo)
1163 END IF
1164 IF (p_loc_lumo) THEN
1165 CALL qs_loc_env_release(qs_loc_env_lumo)
1166 DEALLOCATE (qs_loc_env_lumo)
1167 END IF
1168 IF (p_loc_mixed) THEN
1169 CALL qs_loc_env_release(qs_loc_env_mixed)
1170 DEALLOCATE (qs_loc_env_mixed)
1171 END IF
1172 END IF
1173
1174 ! generate a mix of wfns, and write to a restart
1175 IF (do_kpoints) THEN
1176 ! nothing at the moment, not implemented
1177 ELSE
1178 CALL get_qs_env(qs_env, matrix_s=matrix_s, para_env=para_env)
1179 CALL wfn_mix(mos, particle_set, dft_section, qs_kind_set, para_env, &
1180 output_unit, unoccupied_orbs=lumo_ptr, scf_env=scf_env, &
1181 matrix_s=matrix_s, marked_states=marked_states)
1182
1183 IF (p_loc_lumo) CALL cp_fm_release(lumo_localized)
1184 END IF
1185 IF (ASSOCIATED(marked_states)) THEN
1186 DEALLOCATE (marked_states)
1187 END IF
1188
1189 ! This is just a deallocation for printing MO_CUBES or TDDFPT
1190 IF (.NOT. do_kpoints) THEN
1191 IF (compute_lumos) THEN
1192 DO ispin = 1, dft_control%nspins
1193 DEALLOCATE (unoccupied_evals(ispin)%array)
1194 CALL cp_fm_release(unoccupied_orbs(ispin))
1195 END DO
1196 DEALLOCATE (unoccupied_evals)
1197 DEALLOCATE (unoccupied_orbs)
1198 END IF
1199 END IF
1200
1201 !stm images
1202 IF (do_stm) THEN
1203 IF (do_kpoints) THEN
1204 cpwarn("STM not implemented for k-point calculations!")
1205 ELSE
1206 NULLIFY (unoccupied_orbs_stm, unoccupied_evals_stm)
1207 IF (nlumo_stm > 0) THEN
1208 ALLOCATE (unoccupied_orbs_stm(dft_control%nspins))
1209 ALLOCATE (unoccupied_evals_stm(dft_control%nspins))
1210 CALL make_lumo_gpw(qs_env, scf_env, unoccupied_orbs_stm, unoccupied_evals_stm, &
1211 nlumo_stm, nlumos)
1212 END IF
1213
1214 CALL th_stm_image(qs_env, stm_section, particles, unoccupied_orbs_stm, &
1215 unoccupied_evals_stm)
1216
1217 IF (nlumo_stm > 0) THEN
1218 DO ispin = 1, dft_control%nspins
1219 DEALLOCATE (unoccupied_evals_stm(ispin)%array)
1220 END DO
1221 DEALLOCATE (unoccupied_evals_stm)
1222 CALL cp_fm_release(unoccupied_orbs_stm)
1223 END IF
1224 END IF
1225 END IF
1226
1227 ! Print coherent X-ray diffraction spectrum
1228 CALL qs_scf_post_xray(input, dft_section, logger, qs_env, output_unit)
1229
1230 ! Calculation of Electric Field Gradients
1231 CALL qs_scf_post_efg(input, logger, qs_env)
1232
1233 ! Calculation of ET
1234 CALL qs_scf_post_et(input, qs_env, dft_control)
1235
1236 ! Calculation of EPR Hyperfine Coupling Tensors
1237 CALL qs_scf_post_epr(input, logger, qs_env)
1238
1239 ! Calculation of properties needed for BASIS_MOLOPT optimizations
1240 CALL qs_scf_post_molopt(input, logger, qs_env)
1241
1242 ! Calculate ELF
1243 CALL qs_scf_post_elf(input, logger, qs_env)
1244
1245 ! Use Wannier90 interface
1246 CALL wannier90_interface(input, logger, qs_env)
1247
1248 IF (my_do_mp2) THEN
1249 ! Get everything back
1250 DO ispin = 1, dft_control%nspins
1251 CALL dbcsr_add(rho_ao(ispin, 1)%matrix, matrix_p_mp2(ispin)%matrix, 1.0_dp, -1.0_dp)
1252 END DO
1253 CALL qs_rho_update_rho(rho, qs_env=qs_env)
1254 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.true.)
1255 END IF
1256
1257 CALL cp_openpmd_close_iterations()
1258
1259 CALL timestop(handle)
1260
1261 END SUBROUTINE scf_post_calculation_gpw
1262
1263! **************************************************************************************************
1264!> \brief Gets the LUMOs and their eigenvalues for all spin channels.
1265!> \param qs_env ...
1266!> \param scf_env ...
1267!> \param unoccupied_orbs ...
1268!> \param unoccupied_evals ...
1269!> \param nlumo ...
1270!> \param nlumos ...
1271! **************************************************************************************************
1272 SUBROUTINE make_lumo_gpw(qs_env, scf_env, unoccupied_orbs, unoccupied_evals, nlumo, nlumos)
1273
1274 TYPE(qs_environment_type), POINTER :: qs_env
1275 TYPE(qs_scf_env_type), POINTER :: scf_env
1276 TYPE(cp_fm_type), DIMENSION(:), INTENT(INOUT) :: unoccupied_orbs
1277 TYPE(cp_1d_r_p_type), DIMENSION(:), POINTER :: unoccupied_evals
1278 INTEGER, INTENT(IN) :: nlumo
1279 INTEGER, INTENT(OUT) :: nlumos
1280
1281 CHARACTER(len=*), PARAMETER :: routinen = 'make_lumo_gpw'
1282
1283 INTEGER :: handle, homo, ispin, n, nao, nmo, &
1284 output_unit
1285 TYPE(admm_type), POINTER :: admm_env
1286 TYPE(cp_blacs_env_type), POINTER :: blacs_env
1287 TYPE(cp_fm_struct_type), POINTER :: fm_struct_tmp
1288 TYPE(cp_fm_type), POINTER :: mo_coeff
1289 TYPE(cp_logger_type), POINTER :: logger
1290 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_rmpv, matrix_s
1291 TYPE(dft_control_type), POINTER :: dft_control
1292 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
1293 TYPE(mp_para_env_type), POINTER :: para_env
1294 TYPE(preconditioner_type), POINTER :: local_preconditioner
1295 TYPE(scf_control_type), POINTER :: scf_control
1296
1297 CALL timeset(routinen, handle)
1298
1299 NULLIFY (ks_rmpv, matrix_s, scf_control, dft_control, admm_env, para_env, blacs_env, mos)
1300 CALL get_qs_env(qs_env, &
1301 matrix_ks=ks_rmpv, &
1302 matrix_s=matrix_s, &
1303 scf_control=scf_control, &
1304 dft_control=dft_control, &
1305 admm_env=admm_env, &
1306 para_env=para_env, &
1307 blacs_env=blacs_env, &
1308 mos=mos)
1309
1310 logger => cp_get_default_logger()
1311 output_unit = cp_logger_get_default_io_unit(logger)
1312
1313 DO ispin = 1, dft_control%nspins
1314 NULLIFY (unoccupied_evals(ispin)%array)
1315 IF (output_unit > 0) WRITE (output_unit, *) " "
1316 IF (output_unit > 0) WRITE (output_unit, *) &
1317 " Using OT eigensolver for additional unoccupied orbitals spin ", ispin
1318 IF (output_unit > 0) WRITE (output_unit, *) &
1319 " Lowest Eigenvalues of the unoccupied subspace spin ", ispin
1320 IF (output_unit > 0) WRITE (output_unit, fmt='(1X,A)') "-----------------------------------------------------"
1321 CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, homo=homo, nao=nao, nmo=nmo)
1322 CALL cp_fm_get_info(mo_coeff, nrow_global=n)
1323 nlumos = max(1, min(nlumo, nao - nmo))
1324 IF (nlumo == -1) nlumos = nao - nmo
1325 ALLOCATE (unoccupied_evals(ispin)%array(nlumos))
1326 CALL cp_fm_struct_create(fm_struct_tmp, para_env=para_env, context=blacs_env, &
1327 nrow_global=n, ncol_global=nlumos)
1328 CALL cp_fm_create(unoccupied_orbs(ispin), fm_struct_tmp, name="lumos")
1329 CALL cp_fm_struct_release(fm_struct_tmp)
1330 CALL cp_fm_init_random(unoccupied_orbs(ispin), nlumos)
1331
1332 ! FULL_ALL has column-dependent occupied-state weights and cannot be reused here.
1333 NULLIFY (local_preconditioner)
1334 IF (ASSOCIATED(scf_env)) THEN
1335 IF (ASSOCIATED(scf_env%ot_preconditioner)) THEN
1336 local_preconditioner => scf_env%ot_preconditioner(1)%preconditioner
1337 IF (local_preconditioner%in_use == ot_precond_full_all .OR. &
1338 local_preconditioner%in_use == ot_precond_full_all_covariant) THEN
1339 NULLIFY (local_preconditioner)
1340 END IF
1341 END IF
1342 END IF
1343
1344 ! If we do ADMM, we add have to modify the Kohn-Sham matrix
1345 IF (dft_control%do_admm) THEN
1346 CALL admm_correct_for_eigenvalues(ispin, admm_env, ks_rmpv(ispin)%matrix)
1347 END IF
1348
1349 CALL ot_eigensolver(matrix_h=ks_rmpv(ispin)%matrix, matrix_s=matrix_s(1)%matrix, &
1350 matrix_c_fm=unoccupied_orbs(ispin), &
1351 matrix_orthogonal_space_fm=mo_coeff, &
1352 eps_gradient=scf_control%eps_lumos, &
1353 preconditioner=local_preconditioner, &
1354 iter_max=scf_control%max_iter_lumos, &
1355 size_ortho_space=nmo)
1356
1357 CALL calculate_subspace_eigenvalues(unoccupied_orbs(ispin), ks_rmpv(ispin)%matrix, &
1358 unoccupied_evals(ispin)%array, scr=output_unit, &
1359 ionode=output_unit > 0)
1360
1361 ! If we do ADMM, we restore the original Kohn-Sham matrix
1362 IF (dft_control%do_admm) THEN
1363 CALL admm_uncorrect_for_eigenvalues(ispin, admm_env, ks_rmpv(ispin)%matrix)
1364 END IF
1365
1366 END DO
1367
1368 CALL timestop(handle)
1369
1370 END SUBROUTINE make_lumo_gpw
1371
1372! **************************************************************************************************
1373!> \brief Computes and Prints Atomic Charges with several methods
1374!> \param input ...
1375!> \param logger ...
1376!> \param qs_env the qs_env in which the qs_env lives
1377! **************************************************************************************************
1378 SUBROUTINE qs_scf_post_charges(input, logger, qs_env)
1379 TYPE(section_vals_type), POINTER :: input
1380 TYPE(cp_logger_type), POINTER :: logger
1381 TYPE(qs_environment_type), POINTER :: qs_env
1382
1383 CHARACTER(len=*), PARAMETER :: routinen = 'qs_scf_post_charges'
1384
1385 INTEGER :: handle, print_level, unit_nr
1386 LOGICAL :: do_kpoints, print_it
1387 TYPE(section_vals_type), POINTER :: density_fit_section, print_key
1388
1389 CALL timeset(routinen, handle)
1390
1391 CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints)
1392
1393 ! Mulliken charges require no further computation and are printed from write_mo_free_results
1394
1395 ! Compute the Lowdin charges
1396 print_key => section_vals_get_subs_vals(input, "DFT%PRINT%LOWDIN")
1397 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
1398 unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%LOWDIN", extension=".lowdin", &
1399 log_filename=.false.)
1400 print_level = 1
1401 CALL section_vals_val_get(print_key, "PRINT_GOP", l_val=print_it)
1402 IF (print_it) print_level = 2
1403 CALL section_vals_val_get(print_key, "PRINT_ALL", l_val=print_it)
1404 IF (print_it) print_level = 3
1405 CALL lowdin_population_analysis(qs_env, unit_nr, print_level)
1406 CALL cp_print_key_finished_output(unit_nr, logger, input, "DFT%PRINT%LOWDIN")
1407 END IF
1408
1409 ! Compute the RESP charges
1410 CALL resp_fit(qs_env)
1411
1412 ! Compute the Density Derived Atomic Point charges with the Bloechl scheme
1413 print_key => section_vals_get_subs_vals(input, "PROPERTIES%FIT_CHARGE")
1414 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
1415 unit_nr = cp_print_key_unit_nr(logger, input, "PROPERTIES%FIT_CHARGE", extension=".Fitcharge", &
1416 log_filename=.false.)
1417 density_fit_section => section_vals_get_subs_vals(input, "DFT%DENSITY_FITTING")
1418 CALL get_ddapc(qs_env, .false., density_fit_section, iwc=unit_nr)
1419 CALL cp_print_key_finished_output(unit_nr, logger, input, "PROPERTIES%FIT_CHARGE")
1420 END IF
1421
1422 CALL timestop(handle)
1423
1424 END SUBROUTINE qs_scf_post_charges
1425
1426! **************************************************************************************************
1427!> \brief Computes and prints the Cube Files for MO
1428!> \param input ...
1429!> \param dft_section ...
1430!> \param dft_control ...
1431!> \param logger ...
1432!> \param qs_env the qs_env in which the qs_env lives
1433!> \param mo_coeff ...
1434!> \param wf_g ...
1435!> \param wf_r ...
1436!> \param particles ...
1437!> \param homo ...
1438!> \param ispin ...
1439!> \param mo_section ...
1440! **************************************************************************************************
1441 SUBROUTINE qs_scf_post_occ_cubes(input, dft_section, dft_control, logger, qs_env, &
1442 mo_coeff, wf_g, wf_r, particles, homo, ispin, mo_section)
1443 TYPE(section_vals_type), POINTER :: input, dft_section
1444 TYPE(dft_control_type), POINTER :: dft_control
1445 TYPE(cp_logger_type), POINTER :: logger
1446 TYPE(qs_environment_type), POINTER :: qs_env
1447 TYPE(cp_fm_type), INTENT(IN) :: mo_coeff
1448 TYPE(pw_c1d_gs_type), INTENT(INOUT) :: wf_g
1449 TYPE(pw_r3d_rs_type), INTENT(INOUT) :: wf_r
1450 TYPE(particle_list_type), POINTER :: particles
1451 INTEGER, INTENT(IN) :: homo, ispin
1452 TYPE(cp_section_key) :: mo_section
1453
1454 CHARACTER(len=*), PARAMETER :: routinen = 'qs_scf_post_occ_cubes'
1455
1456 CHARACTER(LEN=default_path_length) :: filename, my_pos_cube, title
1457 INTEGER :: handle, i, ir, ivector, n_rep, nhomo, &
1458 nlist, unit_nr
1459 INTEGER, DIMENSION(:), POINTER :: list, list_index
1460 LOGICAL :: append_cube, mpi_io
1461 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: zcharge
1462 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1463 TYPE(cell_type), POINTER :: cell
1464 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1465 TYPE(pw_env_type), POINTER :: pw_env
1466 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1467
1468 CALL timeset(routinen, handle)
1469
1470#ifndef __OPENPMD
1471 ! Error should usually be caught earlier as PRINT%MO_OPENPMD is not added to the input section
1472 ! if openPMD is not activated
1473 cpassert(mo_section%grid_output /= grid_output_openpmd)
1474#endif
1475
1476 NULLIFY (list_index)
1477
1478 IF (btest(cp_print_key_should_output(logger%iter_info, dft_section, mo_section%relative_section_key) &
1479 , cp_p_file) .AND. section_get_lval(dft_section, mo_section%concat_to_relative(section_key_do_write(mo_section%grid_output)))) THEN
1480 CALL get_effective_core_charges(qs_env, zcharge)
1481 nhomo = section_get_ival(dft_section, mo_section%concat_to_relative("%NHOMO"))
1482 ! For openPMD, refer to access modes instead of APPEND key
1483 IF (mo_section%grid_output == grid_output_cubes) THEN
1484 append_cube = section_get_lval(dft_section, mo_section%concat_to_relative("%APPEND"))
1485 END IF
1486 my_pos_cube = "REWIND"
1487 IF (append_cube) THEN
1488 my_pos_cube = "APPEND"
1489 END IF
1490 CALL section_vals_val_get(dft_section, mo_section%concat_to_relative("%HOMO_LIST"), n_rep_val=n_rep)
1491 IF (n_rep > 0) THEN ! write the cubes of the list
1492 nlist = 0
1493 DO ir = 1, n_rep
1494 NULLIFY (list)
1495 CALL section_vals_val_get(dft_section, mo_section%concat_to_relative("%HOMO_LIST"), i_rep_val=ir, &
1496 i_vals=list)
1497 IF (ASSOCIATED(list)) THEN
1498 CALL reallocate(list_index, 1, nlist + SIZE(list))
1499 DO i = 1, SIZE(list)
1500 list_index(i + nlist) = list(i)
1501 END DO
1502 nlist = nlist + SIZE(list)
1503 END IF
1504 END DO
1505 ELSE
1506
1507 IF (nhomo == -1) nhomo = homo
1508 nlist = homo - max(1, homo - nhomo + 1) + 1
1509 ALLOCATE (list_index(nlist))
1510 DO i = 1, nlist
1511 list_index(i) = max(1, homo - nhomo + 1) + i - 1
1512 END DO
1513 END IF
1514 DO i = 1, nlist
1515 ivector = list_index(i)
1516 CALL get_qs_env(qs_env=qs_env, &
1517 atomic_kind_set=atomic_kind_set, &
1518 qs_kind_set=qs_kind_set, &
1519 cell=cell, &
1520 particle_set=particle_set, &
1521 pw_env=pw_env)
1522 CALL calculate_wavefunction(mo_coeff, ivector, wf_r, wf_g, atomic_kind_set, qs_kind_set, &
1523 cell, dft_control, particle_set, pw_env)
1524 WRITE (filename, '(a4,I5.5,a1,I1.1)') "WFN_", ivector, "_", ispin
1525 mpi_io = .true.
1526
1527 unit_nr = mo_section%print_key_unit_nr( &
1528 logger, &
1529 input, &
1530 mo_section%absolute_section_key, &
1531 extension=".cube", &
1532 middle_name=trim(filename), &
1533 file_position=my_pos_cube, &
1534 log_filename=.false., &
1535 mpi_io=mpi_io, &
1536 openpmd_basename="dft-mo", &
1537 openpmd_unit_dimension=openpmd_unit_dimension_wavefunction, &
1538 openpmd_unit_si=openpmd_unit_si_wavefunction, &
1539 sim_time=qs_env%sim_time)
1540 WRITE (title, *) "WAVEFUNCTION ", ivector, " spin ", ispin, " i.e. HOMO - ", ivector - homo
1541 CALL mo_section%write_pw(wf_r, unit_nr, title, particles=particles, zeff=zcharge, &
1542 stride=section_get_ivals(dft_section, mo_section%concat_to_relative("%STRIDE")), &
1543 max_file_size_mb=section_get_rval(dft_section, "PRINT%MO_CUBES%MAX_FILE_SIZE_MB"), &
1544 mpi_io=mpi_io)
1545 CALL mo_section%print_key_finished_output(unit_nr, logger, input, mo_section%absolute_section_key, mpi_io=mpi_io)
1546 END DO
1547 IF (ASSOCIATED(list_index)) DEALLOCATE (list_index)
1548 DEALLOCATE (zcharge)
1549 END IF
1550
1551 CALL timestop(handle)
1552
1553 END SUBROUTINE qs_scf_post_occ_cubes
1554
1555! **************************************************************************************************
1556!> \brief Computes and prints the Cube Files for MO
1557!> \param input ...
1558!> \param dft_section ...
1559!> \param dft_control ...
1560!> \param logger ...
1561!> \param qs_env the qs_env in which the qs_env lives
1562!> \param unoccupied_orbs ...
1563!> \param wf_g ...
1564!> \param wf_r ...
1565!> \param particles ...
1566!> \param nlumos ...
1567!> \param homo ...
1568!> \param ispin ...
1569!> \param lumo ...
1570!> \param mo_section ...
1571! **************************************************************************************************
1572 SUBROUTINE qs_scf_post_unocc_cubes(input, dft_section, dft_control, logger, qs_env, &
1573 unoccupied_orbs, wf_g, wf_r, particles, nlumos, homo, ispin, lumo, mo_section)
1574
1575 TYPE(section_vals_type), POINTER :: input, dft_section
1576 TYPE(dft_control_type), POINTER :: dft_control
1577 TYPE(cp_logger_type), POINTER :: logger
1578 TYPE(qs_environment_type), POINTER :: qs_env
1579 TYPE(cp_fm_type), INTENT(IN) :: unoccupied_orbs
1580 TYPE(pw_c1d_gs_type), INTENT(INOUT) :: wf_g
1581 TYPE(pw_r3d_rs_type), INTENT(INOUT) :: wf_r
1582 TYPE(particle_list_type), POINTER :: particles
1583 INTEGER, INTENT(IN) :: nlumos, homo, ispin
1584 INTEGER, INTENT(IN), OPTIONAL :: lumo
1585 TYPE(cp_section_key) :: mo_section
1586
1587 CHARACTER(len=*), PARAMETER :: routinen = 'qs_scf_post_unocc_cubes'
1588
1589 CHARACTER(LEN=default_path_length) :: filename, my_pos_cube, title
1590 INTEGER :: handle, ifirst, index_mo, ivector, &
1591 unit_nr
1592 LOGICAL :: append_cube, mpi_io
1593 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: zcharge
1594 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1595 TYPE(cell_type), POINTER :: cell
1596 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1597 TYPE(pw_env_type), POINTER :: pw_env
1598 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1599
1600 CALL timeset(routinen, handle)
1601
1602#ifndef __OPENPMD
1603 ! Error should usually be caught earlier as PRINT%MO_OPENPMD is not added to the input section
1604 ! if openPMD is not activated
1605 cpassert(mo_section%grid_output /= grid_output_openpmd)
1606#endif
1607
1608 IF (btest(cp_print_key_should_output(logger%iter_info, dft_section, mo_section%relative_section_key), cp_p_file) &
1609 .AND. section_get_lval(dft_section, mo_section%concat_to_relative(section_key_do_write(mo_section%grid_output)))) THEN
1610 CALL get_effective_core_charges(qs_env, zcharge)
1611 NULLIFY (qs_kind_set, particle_set, pw_env, cell)
1612 ! For openPMD, refer to access modes instead of APPEND key
1613 IF (mo_section%grid_output == grid_output_cubes) THEN
1614 append_cube = section_get_lval(dft_section, mo_section%concat_to_relative("%APPEND"))
1615 END IF
1616 my_pos_cube = "REWIND"
1617 IF (append_cube) THEN
1618 my_pos_cube = "APPEND"
1619 END IF
1620 ifirst = 1
1621 IF (PRESENT(lumo)) ifirst = lumo
1622 DO ivector = ifirst, ifirst + nlumos - 1
1623 CALL get_qs_env(qs_env=qs_env, &
1624 atomic_kind_set=atomic_kind_set, &
1625 qs_kind_set=qs_kind_set, &
1626 cell=cell, &
1627 particle_set=particle_set, &
1628 pw_env=pw_env)
1629 CALL calculate_wavefunction(unoccupied_orbs, ivector, wf_r, wf_g, atomic_kind_set, &
1630 qs_kind_set, cell, dft_control, particle_set, pw_env)
1631
1632 IF (ifirst == 1) THEN
1633 index_mo = homo + ivector
1634 ELSE
1635 index_mo = ivector
1636 END IF
1637 WRITE (filename, '(a4,I5.5,a1,I1.1)') "WFN_", index_mo, "_", ispin
1638 mpi_io = .true.
1639
1640 unit_nr = mo_section%print_key_unit_nr( &
1641 logger, &
1642 input, &
1643 mo_section%absolute_section_key, &
1644 extension=".cube", &
1645 middle_name=trim(filename), &
1646 file_position=my_pos_cube, &
1647 log_filename=.false., &
1648 mpi_io=mpi_io, &
1649 openpmd_basename="dft-mo", &
1650 openpmd_unit_dimension=openpmd_unit_dimension_wavefunction, &
1651 openpmd_unit_si=openpmd_unit_si_wavefunction, &
1652 sim_time=qs_env%sim_time)
1653 WRITE (title, *) "WAVEFUNCTION ", index_mo, " spin ", ispin, " i.e. LUMO + ", ifirst + ivector - 2
1654 CALL mo_section%write_pw(wf_r, unit_nr, title, particles=particles, zeff=zcharge, &
1655 stride=section_get_ivals(dft_section, mo_section%concat_to_relative("%STRIDE")), &
1656 max_file_size_mb=section_get_rval(dft_section, "PRINT%MO_CUBES%MAX_FILE_SIZE_MB"), &
1657 mpi_io=mpi_io)
1658 CALL mo_section%print_key_finished_output(unit_nr, logger, input, mo_section%absolute_section_key, mpi_io=mpi_io)
1659
1660 END DO
1661 DEALLOCATE (zcharge)
1662 END IF
1663
1664 CALL timestop(handle)
1665
1666 END SUBROUTINE qs_scf_post_unocc_cubes
1667
1668! **************************************************************************************************
1669!> \brief Computes and prints electric moments
1670!> \param input ...
1671!> \param logger ...
1672!> \param qs_env the qs_env in which the qs_env lives
1673!> \param output_unit ...
1674! **************************************************************************************************
1675 SUBROUTINE qs_scf_post_moments(input, logger, qs_env, output_unit)
1676 TYPE(section_vals_type), POINTER :: input
1677 TYPE(cp_logger_type), POINTER :: logger
1678 TYPE(qs_environment_type), POINTER :: qs_env
1679 INTEGER, INTENT(IN) :: output_unit
1680
1681 CHARACTER(len=*), PARAMETER :: routinen = 'qs_scf_post_moments'
1682
1683 CHARACTER(LEN=default_path_length) :: filename
1684 INTEGER :: handle, max_nmo, maxmom, moments_format, &
1685 moments_unit_nr, reference, unit_nr
1686 LOGICAL :: com_nl, do_kg, do_kpoints, magnetic, &
1687 new_file, periodic, second_ref_point, &
1688 vel_reprs
1689 REAL(kind=dp), DIMENSION(:), POINTER :: ref_point
1690 TYPE(section_vals_type), POINTER :: print_key
1691
1692 CALL timeset(routinen, handle)
1693
1694 print_key => section_vals_get_subs_vals(section_vals=input, &
1695 subsection_name="DFT%PRINT%MOMENTS")
1696
1697 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
1698
1699 maxmom = section_get_ival(section_vals=input, &
1700 keyword_name="DFT%PRINT%MOMENTS%MAX_MOMENT")
1701 moments_format = section_get_ival(section_vals=input, &
1702 keyword_name="DFT%PRINT%MOMENTS%FORMAT")
1703 periodic = section_get_lval(section_vals=input, &
1704 keyword_name="DFT%PRINT%MOMENTS%PERIODIC")
1705 reference = section_get_ival(section_vals=input, &
1706 keyword_name="DFT%PRINT%MOMENTS%REFERENCE")
1707 magnetic = section_get_lval(section_vals=input, &
1708 keyword_name="DFT%PRINT%MOMENTS%MAGNETIC")
1709 vel_reprs = section_get_lval(section_vals=input, &
1710 keyword_name="DFT%PRINT%MOMENTS%VEL_REPRS")
1711 com_nl = section_get_lval(section_vals=input, &
1712 keyword_name="DFT%PRINT%MOMENTS%COM_NL")
1713 second_ref_point = section_get_lval(section_vals=input, &
1714 keyword_name="DFT%PRINT%MOMENTS%SECOND_REFERENCE_POINT")
1715 do_kg = section_get_lval(section_vals=input, &
1716 keyword_name="DFT%PRINT%MOMENTS%KG")
1717 max_nmo = section_get_ival(section_vals=input, &
1718 keyword_name="DFT%PRINT%MOMENTS%MAX_NMO")
1719
1720 NULLIFY (ref_point)
1721 CALL section_vals_val_get(input, "DFT%PRINT%MOMENTS%REF_POINT", r_vals=ref_point)
1722 unit_nr = cp_print_key_unit_nr(logger=logger, basis_section=input, &
1723 print_key_path="DFT%PRINT%MOMENTS", extension=".dat", &
1724 middle_name="moments", log_filename=.false., &
1725 is_new_file=new_file)
1726
1727 IF (output_unit > 0) THEN
1728 IF (unit_nr /= output_unit) THEN
1729 INQUIRE (unit=unit_nr, name=filename)
1730 WRITE (unit=output_unit, fmt="(/,T2,A,2(/,T3,A),/)") &
1731 "MOMENTS", "The electric/magnetic moments are written to file:", &
1732 trim(filename)
1733 ELSE IF (moments_format /= moments_format_trajectory) THEN
1734 WRITE (unit=output_unit, fmt="(/,T2,A)") "ELECTRIC/MAGNETIC MOMENTS"
1735 END IF
1736 END IF
1737
1738 CALL get_qs_env(qs_env, do_kpoints=do_kpoints)
1739
1740 IF (moments_format == moments_format_trajectory) THEN
1741 IF (do_kpoints) THEN
1742 cpabort("MOMENTS FORMAT TRAJECTORY is not available for k-point calculations.")
1743 END IF
1744 IF (maxmom /= 1) cpabort("MOMENTS FORMAT TRAJECTORY requires MAX_MOMENT 1.")
1745 IF (magnetic) cpabort("MOMENTS FORMAT TRAJECTORY does not support MAGNETIC moments.")
1746 IF (vel_reprs) cpabort("MOMENTS FORMAT TRAJECTORY does not support VEL_REPRS.")
1747 IF (do_kg) cpabort("MOMENTS FORMAT TRAJECTORY does not support KG moments.")
1748 moments_unit_nr = -1
1749 ELSE
1750 moments_unit_nr = unit_nr
1751 END IF
1752
1753 IF (do_kpoints) THEN
1754 CALL qs_moment_kpoints(qs_env, maxmom, reference, ref_point, max_nmo, moments_unit_nr)
1755 ELSE
1756 IF (periodic) THEN
1757 CALL qs_moment_berry_phase(qs_env, magnetic, maxmom, reference, ref_point, moments_unit_nr)
1758 ELSE
1759 CALL qs_moment_locop(qs_env, magnetic, maxmom, reference, ref_point, moments_unit_nr, vel_reprs, com_nl)
1760 END IF
1761 IF (do_kg) THEN
1762 CALL calculate_kg_moments(qs_env, moments_unit_nr, maxmom, magnetic, vel_reprs, com_nl)
1763 END IF
1764 END IF
1765 IF (moments_format == moments_format_trajectory) THEN
1766 CALL write_moments_trajectory(unit_nr, logger, qs_env, periodic, new_file, "MOMENTS|")
1767 END IF
1768
1769 CALL cp_print_key_finished_output(unit_nr=unit_nr, logger=logger, &
1770 basis_section=input, print_key_path="DFT%PRINT%MOMENTS")
1771
1772 IF (second_ref_point) THEN
1773 reference = section_get_ival(section_vals=input, &
1774 keyword_name="DFT%PRINT%MOMENTS%REFERENCE_2")
1775
1776 NULLIFY (ref_point)
1777 CALL section_vals_val_get(input, "DFT%PRINT%MOMENTS%REF_POINT_2", r_vals=ref_point)
1778 unit_nr = cp_print_key_unit_nr(logger=logger, basis_section=input, &
1779 print_key_path="DFT%PRINT%MOMENTS", extension=".dat", &
1780 middle_name="moments_refpoint_2", log_filename=.false., &
1781 is_new_file=new_file)
1782
1783 IF (output_unit > 0) THEN
1784 IF (unit_nr /= output_unit) THEN
1785 INQUIRE (unit=unit_nr, name=filename)
1786 WRITE (unit=output_unit, fmt="(/,T2,A,2(/,T3,A),/)") &
1787 "MOMENTS", "The electric/magnetic moments for the second reference point are written to file:", &
1788 trim(filename)
1789 ELSE IF (moments_format /= moments_format_trajectory) THEN
1790 WRITE (unit=output_unit, fmt="(/,T2,A)") "ELECTRIC/MAGNETIC MOMENTS"
1791 END IF
1792 END IF
1793 IF (moments_format /= moments_format_trajectory) moments_unit_nr = unit_nr
1794 IF (do_kpoints) THEN
1795 CALL qs_moment_kpoints(qs_env, maxmom, reference, ref_point, max_nmo, moments_unit_nr)
1796 ELSE
1797 IF (periodic) THEN
1798 CALL qs_moment_berry_phase(qs_env, magnetic, maxmom, reference, ref_point, moments_unit_nr)
1799 ELSE
1800 CALL qs_moment_locop(qs_env, magnetic, maxmom, reference, ref_point, &
1801 moments_unit_nr, vel_reprs, com_nl)
1802 END IF
1803 END IF
1804 IF (moments_format == moments_format_trajectory) THEN
1805 CALL write_moments_trajectory(unit_nr, logger, qs_env, periodic, new_file, "MOMENTS_REF2|")
1806 END IF
1807 CALL cp_print_key_finished_output(unit_nr=unit_nr, logger=logger, &
1808 basis_section=input, print_key_path="DFT%PRINT%MOMENTS")
1809 END IF
1810
1811 END IF
1812
1813 CALL timestop(handle)
1814
1815 END SUBROUTINE qs_scf_post_moments
1816
1817! **************************************************************************************************
1818!> \brief Writes one machine-readable electric-dipole record for the current iteration.
1819!> \param unit_nr output unit
1820!> \param logger logger carrying the current iteration levels
1821!> \param qs_env quantum environment containing the dipole result and cell
1822!> \param periodic whether the Berry-phase operator was used
1823!> \param new_file whether the output file has just been created
1824!> \param label record label
1825! **************************************************************************************************
1826 SUBROUTINE write_moments_trajectory(unit_nr, logger, qs_env, periodic, new_file, label)
1827 INTEGER, INTENT(IN) :: unit_nr
1828 TYPE(cp_logger_type), POINTER :: logger
1829 TYPE(qs_environment_type), POINTER :: qs_env
1830 LOGICAL, INTENT(IN) :: periodic, new_file
1831 CHARACTER(LEN=*), INTENT(IN) :: label
1832
1833 CHARACTER(LEN=default_string_length) :: description, iter
1834 REAL(kind=dp), DIMENSION(3) :: dipole
1835 TYPE(cell_type), POINTER :: cell
1836 TYPE(cp_result_type), POINTER :: results
1837
1838 IF (unit_nr <= 0) RETURN
1839
1840 NULLIFY (cell, results)
1841 CALL get_qs_env(qs_env, cell=cell, results=results)
1842 description = "[DIPOLE]"
1843 CALL get_results(results=results, description=description, values=dipole)
1844
1845 IF (new_file) THEN
1846 IF (periodic) THEN
1847 WRITE (unit_nr, "(A)") "# "//trim(label)// &
1848 " iter_level dipole_x dipole_y dipole_z dipole_norm cell_xx cell_xy cell_xz"// &
1849 " cell_yx cell_yy cell_yz cell_zx cell_zy cell_zz [Debye]"
1850 ELSE
1851 WRITE (unit_nr, "(A)") "# "//trim(label)// &
1852 " iter_level dipole_x dipole_y dipole_z dipole_norm [Debye]"
1853 END IF
1854 END IF
1855
1856 iter = cp_iter_string(logger%iter_info)
1857 IF (periodic) THEN
1858 WRITE (unit_nr, "(1X,A,1X,A15,13(1X,ES18.10))") trim(label), iter(1:15), &
1859 dipole*debye, sqrt(sum(dipole**2))*debye, &
1860 cell%hmat(1, :)*debye, cell%hmat(2, :)*debye, cell%hmat(3, :)*debye
1861 ELSE
1862 WRITE (unit_nr, "(1X,A,1X,A15,4(1X,ES18.10))") trim(label), iter(1:15), &
1863 dipole*debye, sqrt(sum(dipole**2))*debye
1864 END IF
1865
1866 END SUBROUTINE write_moments_trajectory
1867
1868! **************************************************************************************************
1869!> \brief Computes and prints the X-ray diffraction spectrum.
1870!> \param input ...
1871!> \param dft_section ...
1872!> \param logger ...
1873!> \param qs_env the qs_env in which the qs_env lives
1874!> \param output_unit ...
1875! **************************************************************************************************
1876 SUBROUTINE qs_scf_post_xray(input, dft_section, logger, qs_env, output_unit)
1877
1878 TYPE(section_vals_type), POINTER :: input, dft_section
1879 TYPE(cp_logger_type), POINTER :: logger
1880 TYPE(qs_environment_type), POINTER :: qs_env
1881 INTEGER, INTENT(IN) :: output_unit
1882
1883 CHARACTER(LEN=*), PARAMETER :: routinen = 'qs_scf_post_xray'
1884
1885 CHARACTER(LEN=default_path_length) :: filename
1886 INTEGER :: handle, unit_nr
1887 REAL(kind=dp) :: q_max
1888 TYPE(section_vals_type), POINTER :: print_key
1889
1890 CALL timeset(routinen, handle)
1891
1892 print_key => section_vals_get_subs_vals(section_vals=input, &
1893 subsection_name="DFT%PRINT%XRAY_DIFFRACTION_SPECTRUM")
1894
1895 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
1896 q_max = section_get_rval(section_vals=dft_section, &
1897 keyword_name="PRINT%XRAY_DIFFRACTION_SPECTRUM%Q_MAX")
1898 unit_nr = cp_print_key_unit_nr(logger=logger, &
1899 basis_section=input, &
1900 print_key_path="DFT%PRINT%XRAY_DIFFRACTION_SPECTRUM", &
1901 extension=".dat", &
1902 middle_name="xrd", &
1903 log_filename=.false.)
1904 IF (output_unit > 0) THEN
1905 INQUIRE (unit=unit_nr, name=filename)
1906 WRITE (unit=output_unit, fmt="(/,/,T2,A)") &
1907 "X-RAY DIFFRACTION SPECTRUM"
1908 IF (unit_nr /= output_unit) THEN
1909 WRITE (unit=output_unit, fmt="(/,T3,A,/,/,T3,A,/)") &
1910 "The coherent X-ray diffraction spectrum is written to the file:", &
1911 trim(filename)
1912 END IF
1913 END IF
1914 CALL xray_diffraction_spectrum(qs_env=qs_env, &
1915 unit_number=unit_nr, &
1916 q_max=q_max)
1917 CALL cp_print_key_finished_output(unit_nr=unit_nr, &
1918 logger=logger, &
1919 basis_section=input, &
1920 print_key_path="DFT%PRINT%XRAY_DIFFRACTION_SPECTRUM")
1921 END IF
1922
1923 CALL timestop(handle)
1924
1925 END SUBROUTINE qs_scf_post_xray
1926
1927! **************************************************************************************************
1928!> \brief Computes and prints Electric Field Gradient
1929!> \param input ...
1930!> \param logger ...
1931!> \param qs_env the qs_env in which the qs_env lives
1932! **************************************************************************************************
1933 SUBROUTINE qs_scf_post_efg(input, logger, qs_env)
1934 TYPE(section_vals_type), POINTER :: input
1935 TYPE(cp_logger_type), POINTER :: logger
1936 TYPE(qs_environment_type), POINTER :: qs_env
1937
1938 CHARACTER(len=*), PARAMETER :: routinen = 'qs_scf_post_efg'
1939
1940 INTEGER :: handle
1941 TYPE(section_vals_type), POINTER :: print_key
1942
1943 CALL timeset(routinen, handle)
1944
1945 print_key => section_vals_get_subs_vals(section_vals=input, &
1946 subsection_name="DFT%PRINT%ELECTRIC_FIELD_GRADIENT")
1947 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), &
1948 cp_p_file)) THEN
1949 CALL qs_efg_calc(qs_env=qs_env)
1950 END IF
1951
1952 CALL timestop(handle)
1953
1954 END SUBROUTINE qs_scf_post_efg
1955
1956! **************************************************************************************************
1957!> \brief Computes the Electron Transfer Coupling matrix element
1958!> \param input ...
1959!> \param qs_env the qs_env in which the qs_env lives
1960!> \param dft_control ...
1961! **************************************************************************************************
1962 SUBROUTINE qs_scf_post_et(input, qs_env, dft_control)
1963 TYPE(section_vals_type), POINTER :: input
1964 TYPE(qs_environment_type), POINTER :: qs_env
1965 TYPE(dft_control_type), POINTER :: dft_control
1966
1967 CHARACTER(len=*), PARAMETER :: routinen = 'qs_scf_post_et'
1968
1969 INTEGER :: handle, ispin
1970 LOGICAL :: do_et
1971 TYPE(cp_fm_type), DIMENSION(:), POINTER :: my_mos
1972 TYPE(section_vals_type), POINTER :: et_section
1973
1974 CALL timeset(routinen, handle)
1975
1976 do_et = .false.
1977 et_section => section_vals_get_subs_vals(input, "PROPERTIES%ET_COUPLING")
1978 CALL section_vals_get(et_section, explicit=do_et)
1979 IF (do_et) THEN
1980 IF (qs_env%et_coupling%first_run) THEN
1981 NULLIFY (my_mos)
1982 ALLOCATE (my_mos(dft_control%nspins))
1983 ALLOCATE (qs_env%et_coupling%et_mo_coeff(dft_control%nspins))
1984 DO ispin = 1, dft_control%nspins
1985 CALL cp_fm_create(matrix=my_mos(ispin), &
1986 matrix_struct=qs_env%mos(ispin)%mo_coeff%matrix_struct, &
1987 name="FIRST_RUN_COEFF"//trim(adjustl(cp_to_string(ispin)))//"MATRIX")
1988 CALL cp_fm_to_fm(qs_env%mos(ispin)%mo_coeff, &
1989 my_mos(ispin))
1990 END DO
1991 CALL set_et_coupling_type(qs_env%et_coupling, et_mo_coeff=my_mos)
1992 DEALLOCATE (my_mos)
1993 END IF
1994 END IF
1995
1996 CALL timestop(handle)
1997
1998 END SUBROUTINE qs_scf_post_et
1999
2000! **************************************************************************************************
2001!> \brief compute the electron localization function
2002!>
2003!> \param input ...
2004!> \param logger ...
2005!> \param qs_env ...
2006!> \par History
2007!> 2012-07 Created [MI]
2008! **************************************************************************************************
2009 SUBROUTINE qs_scf_post_elf(input, logger, qs_env)
2010 TYPE(section_vals_type), POINTER :: input
2011 TYPE(cp_logger_type), POINTER :: logger
2012 TYPE(qs_environment_type), POINTER :: qs_env
2013
2014 CHARACTER(len=*), PARAMETER :: routinen = 'qs_scf_post_elf'
2015
2016 CHARACTER(LEN=default_path_length) :: filename, mpi_filename, my_pos_cube, &
2017 title
2018 INTEGER :: handle, ispin, output_unit, unit_nr
2019 LOGICAL :: append_cube, gapw, mpi_io
2020 REAL(dp) :: rho_cutoff
2021 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: zcharge
2022 TYPE(cp_section_key) :: elf_section_key
2023 TYPE(dft_control_type), POINTER :: dft_control
2024 TYPE(particle_list_type), POINTER :: particles
2025 TYPE(pw_env_type), POINTER :: pw_env
2026 TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: pw_pools
2027 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
2028 TYPE(pw_r3d_rs_type), ALLOCATABLE, DIMENSION(:) :: elf_r
2029 TYPE(qs_subsys_type), POINTER :: subsys
2030 TYPE(section_vals_type), POINTER :: elf_section
2031
2032 CALL timeset(routinen, handle)
2033 output_unit = cp_logger_get_default_io_unit(logger)
2034
2035 elf_section_key = cube_or_openpmd(input, str_elf_cubes, str_elf_openpmd, logger)
2036
2037 elf_section => section_vals_get_subs_vals(input, elf_section_key%absolute_section_key)
2038 IF (elf_section_key%do_output) THEN
2039
2040 NULLIFY (dft_control, pw_env, auxbas_pw_pool, pw_pools, particles, subsys)
2041 CALL get_qs_env(qs_env, dft_control=dft_control, pw_env=pw_env, subsys=subsys)
2042 CALL qs_subsys_get(subsys, particles=particles)
2043
2044 gapw = dft_control%qs_control%gapw
2045 IF (.NOT. gapw) THEN
2046 ! allocate
2047 ALLOCATE (elf_r(dft_control%nspins))
2048 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
2049 pw_pools=pw_pools)
2050 DO ispin = 1, dft_control%nspins
2051 CALL auxbas_pw_pool%create_pw(elf_r(ispin))
2052 CALL pw_zero(elf_r(ispin))
2053 END DO
2054
2055 IF (output_unit > 0) THEN
2056 WRITE (unit=output_unit, fmt="(/,T15,A,/)") &
2057 " ----- ELF is computed on the real space grid -----"
2058 END IF
2059 rho_cutoff = section_get_rval(elf_section, "density_cutoff")
2060 CALL qs_elf_calc(qs_env, elf_r, rho_cutoff)
2061 CALL get_effective_core_charges(qs_env, zcharge)
2062
2063 ! write ELF into cube file
2064
2065 ! For openPMD, refer to access modes instead of APPEND key
2066 IF (elf_section_key%grid_output == grid_output_cubes) THEN
2067 append_cube = section_get_lval(elf_section, "APPEND")
2068 END IF
2069 my_pos_cube = "REWIND"
2070 IF (append_cube) THEN
2071 my_pos_cube = "APPEND"
2072 END IF
2073
2074 DO ispin = 1, dft_control%nspins
2075 WRITE (filename, '(a5,I1.1)') "ELF_S", ispin
2076 WRITE (title, *) "ELF spin ", ispin
2077 mpi_io = .true.
2078 unit_nr = elf_section_key%print_key_unit_nr( &
2079 logger, &
2080 input, &
2081 elf_section_key%absolute_section_key, &
2082 extension=".cube", &
2083 middle_name=trim(filename), &
2084 file_position=my_pos_cube, &
2085 log_filename=.false., &
2086 mpi_io=mpi_io, &
2087 fout=mpi_filename, &
2088 openpmd_basename="dft-elf", &
2089 openpmd_unit_dimension=openpmd_unit_dimension_dimensionless, &
2090 openpmd_unit_si=openpmd_unit_si_dimensionless, &
2091 sim_time=qs_env%sim_time)
2092 IF (output_unit > 0) THEN
2093 IF (.NOT. mpi_io) THEN
2094 INQUIRE (unit=unit_nr, name=filename)
2095 ELSE
2096 filename = mpi_filename
2097 END IF
2098 WRITE (unit=output_unit, fmt="(/,T2,A,/,/,T2,A)") &
2099 "ELF is written in "//elf_section_key%format_name//" file format to the file:", &
2100 trim(filename)
2101 END IF
2102
2103 CALL elf_section_key%write_pw(elf_r(ispin), unit_nr, title, particles=particles, zeff=zcharge, &
2104 stride=section_get_ivals(elf_section, "STRIDE"), mpi_io=mpi_io)
2105 CALL elf_section_key%print_key_finished_output( &
2106 unit_nr, &
2107 logger, &
2108 input, &
2109 elf_section_key%absolute_section_key, &
2110 mpi_io=mpi_io)
2111
2112 CALL auxbas_pw_pool%give_back_pw(elf_r(ispin))
2113 END DO
2114
2115 ! deallocate
2116 DEALLOCATE (elf_r, zcharge)
2117
2118 ELSE
2119 ! not implemented
2120 cpwarn("ELF not implemented for GAPW calculations!")
2121 END IF
2122
2123 END IF ! print key
2124
2125 CALL timestop(handle)
2126
2127 END SUBROUTINE qs_scf_post_elf
2128
2129! **************************************************************************************************
2130!> \brief computes the condition number of the overlap matrix and
2131!> prints the value of the total energy. This is needed
2132!> for BASIS_MOLOPT optimizations
2133!> \param input ...
2134!> \param logger ...
2135!> \param qs_env the qs_env in which the qs_env lives
2136!> \par History
2137!> 2007-07 Created [Joost VandeVondele]
2138! **************************************************************************************************
2139 SUBROUTINE qs_scf_post_molopt(input, logger, qs_env)
2140 TYPE(section_vals_type), POINTER :: input
2141 TYPE(cp_logger_type), POINTER :: logger
2142 TYPE(qs_environment_type), POINTER :: qs_env
2143
2144 CHARACTER(len=*), PARAMETER :: routinen = 'qs_scf_post_molopt'
2145
2146 INTEGER :: handle, nao, unit_nr
2147 REAL(kind=dp) :: s_cond_number
2148 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: eigenvalues
2149 TYPE(cp_fm_struct_type), POINTER :: ao_ao_fmstruct
2150 TYPE(cp_fm_type) :: fm_s, fm_work
2151 TYPE(cp_fm_type), POINTER :: mo_coeff
2152 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
2153 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
2154 TYPE(qs_energy_type), POINTER :: energy
2155 TYPE(section_vals_type), POINTER :: print_key
2156
2157 CALL timeset(routinen, handle)
2158
2159 print_key => section_vals_get_subs_vals(section_vals=input, &
2160 subsection_name="DFT%PRINT%BASIS_MOLOPT_QUANTITIES")
2161 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), &
2162 cp_p_file)) THEN
2163
2164 CALL get_qs_env(qs_env, energy=energy, matrix_s=matrix_s, mos=mos)
2165
2166 ! set up the two needed full matrices, using mo_coeff as a template
2167 CALL get_mo_set(mo_set=mos(1), mo_coeff=mo_coeff, nao=nao)
2168 CALL cp_fm_struct_create(fmstruct=ao_ao_fmstruct, &
2169 nrow_global=nao, ncol_global=nao, &
2170 template_fmstruct=mo_coeff%matrix_struct)
2171 CALL cp_fm_create(fm_s, matrix_struct=ao_ao_fmstruct, &
2172 name="fm_s")
2173 CALL cp_fm_create(fm_work, matrix_struct=ao_ao_fmstruct, &
2174 name="fm_work")
2175 CALL cp_fm_struct_release(ao_ao_fmstruct)
2176 ALLOCATE (eigenvalues(nao))
2177
2178 CALL copy_dbcsr_to_fm(matrix_s(1)%matrix, fm_s)
2179 CALL choose_eigv_solver(fm_s, fm_work, eigenvalues)
2180
2181 CALL cp_fm_release(fm_s)
2182 CALL cp_fm_release(fm_work)
2183
2184 s_cond_number = maxval(abs(eigenvalues))/max(minval(abs(eigenvalues)), epsilon(0.0_dp))
2185
2186 unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%BASIS_MOLOPT_QUANTITIES", &
2187 extension=".molopt")
2188
2189 IF (unit_nr > 0) THEN
2190 ! please keep this format fixed, needs to be grepable for molopt
2191 ! optimizations
2192 WRITE (unit_nr, '(T2,A28,2A25)') "", "Tot. Ener.", "S Cond. Numb."
2193 WRITE (unit_nr, '(T2,A28,2E25.17)') "BASIS_MOLOPT_QUANTITIES", energy%total, s_cond_number
2194 END IF
2195
2196 CALL cp_print_key_finished_output(unit_nr, logger, input, &
2197 "DFT%PRINT%BASIS_MOLOPT_QUANTITIES")
2198
2199 END IF
2200
2201 CALL timestop(handle)
2202
2203 END SUBROUTINE qs_scf_post_molopt
2204
2205! **************************************************************************************************
2206!> \brief Dumps EPR
2207!> \param input ...
2208!> \param logger ...
2209!> \param qs_env the qs_env in which the qs_env lives
2210! **************************************************************************************************
2211 SUBROUTINE qs_scf_post_epr(input, logger, qs_env)
2212 TYPE(section_vals_type), POINTER :: input
2213 TYPE(cp_logger_type), POINTER :: logger
2214 TYPE(qs_environment_type), POINTER :: qs_env
2215
2216 CHARACTER(len=*), PARAMETER :: routinen = 'qs_scf_post_epr'
2217
2218 INTEGER :: handle
2219 TYPE(section_vals_type), POINTER :: print_key
2220
2221 CALL timeset(routinen, handle)
2222
2223 print_key => section_vals_get_subs_vals(section_vals=input, &
2224 subsection_name="DFT%PRINT%HYPERFINE_COUPLING_TENSOR")
2225 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), &
2226 cp_p_file)) THEN
2227 CALL qs_epr_hyp_calc(qs_env=qs_env)
2228 END IF
2229
2230 CALL timestop(handle)
2231
2232 END SUBROUTINE qs_scf_post_epr
2233
2234! **************************************************************************************************
2235!> \brief Interface routine to trigger writing of results available from normal
2236!> SCF. Can write MO-dependent and MO free results (needed for call from
2237!> the linear scaling code)
2238!> \param qs_env the qs_env in which the qs_env lives
2239!> \param scf_env ...
2240! **************************************************************************************************
2241 SUBROUTINE write_available_results(qs_env, scf_env)
2242 TYPE(qs_environment_type), POINTER :: qs_env
2243 TYPE(qs_scf_env_type), OPTIONAL, POINTER :: scf_env
2244
2245 CHARACTER(len=*), PARAMETER :: routinen = 'write_available_results'
2246
2247 INTEGER :: handle
2248
2249 CALL timeset(routinen, handle)
2250
2251 ! those properties that require MOs (not suitable density matrix based methods)
2252 CALL write_mo_dependent_results(qs_env, scf_env)
2253
2254 ! those that depend only on the density matrix, they should be linear scaling in their implementation
2255 CALL write_mo_free_results(qs_env)
2256
2257 CALL timestop(handle)
2258
2259 END SUBROUTINE write_available_results
2260
2261! **************************************************************************************************
2262!> \brief Write QS results available if MO's are present (if switched on through the print_keys)
2263!> Writes only MO dependent results. Split is necessary as ls_scf does not
2264!> provide MO's
2265!> \param qs_env the qs_env in which the qs_env lives
2266!> \param scf_env ...
2267! **************************************************************************************************
2268 SUBROUTINE write_mo_dependent_results(qs_env, scf_env)
2269 TYPE(qs_environment_type), POINTER :: qs_env
2270 TYPE(qs_scf_env_type), OPTIONAL, POINTER :: scf_env
2271
2272 CHARACTER(len=*), PARAMETER :: routinen = 'write_mo_dependent_results'
2273
2274 INTEGER :: handle, homo, ispin, nlumo_dos, &
2275 nlumo_molden, nlumo_required, nlumos, &
2276 nmo, output_unit
2277 LOGICAL :: all_equal, defer_molden, do_curve, &
2278 do_dos, do_kpoints, do_pdos, &
2279 do_projected_dos, explicit
2280 REAL(kind=dp) :: maxocc, s_square, s_square_ideal, &
2281 total_abs_spin_dens, total_spin_dens
2282 REAL(kind=dp), DIMENSION(:), POINTER :: mo_eigenvalues, occupation_numbers
2283 TYPE(admm_type), POINTER :: admm_env
2284 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
2285 TYPE(cell_type), POINTER :: cell
2286 TYPE(cp_1d_r_p_type), DIMENSION(:), POINTER :: unoccupied_evals
2287 TYPE(cp_fm_type), DIMENSION(:), POINTER :: unoccupied_orbs
2288 TYPE(cp_fm_type), POINTER :: mo_coeff
2289 TYPE(cp_logger_type), POINTER :: logger
2290 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_rmpv, matrix_s
2291 TYPE(dbcsr_type), POINTER :: mo_coeff_deriv
2292 TYPE(dft_control_type), POINTER :: dft_control
2293 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
2294 TYPE(molecule_type), POINTER :: molecule_set(:)
2295 TYPE(particle_list_type), POINTER :: particles
2296 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
2297 TYPE(pw_env_type), POINTER :: pw_env
2298 TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: pw_pools
2299 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
2300 TYPE(pw_r3d_rs_type) :: wf_r
2301 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r
2302 TYPE(qs_charges_type), POINTER :: qs_charges
2303 TYPE(qs_energy_type), POINTER :: energy
2304 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
2305 TYPE(qs_rho_type), POINTER :: rho
2306 TYPE(qs_subsys_type), POINTER :: subsys
2307 TYPE(scf_control_type), POINTER :: scf_control
2308 TYPE(section_vals_type), POINTER :: casino_section, dft_section, &
2309 dos_section, input, sprint_section, &
2310 trexio_section
2311
2312! TYPE(kpoint_type), POINTER :: kpoints
2313
2314 CALL timeset(routinen, handle)
2315
2316 NULLIFY (cell, dft_control, pw_env, auxbas_pw_pool, pw_pools, mo_coeff, &
2317 mo_coeff_deriv, mo_eigenvalues, mos, atomic_kind_set, qs_kind_set, &
2318 particle_set, rho, ks_rmpv, matrix_s, scf_control, dft_section, &
2319 molecule_set, input, particles, subsys, rho_r, unoccupied_orbs, &
2320 unoccupied_evals, casino_section, dos_section)
2321
2322 logger => cp_get_default_logger()
2323 output_unit = cp_logger_get_default_io_unit(logger)
2324
2325 cpassert(ASSOCIATED(qs_env))
2326 CALL get_qs_env(qs_env, &
2327 dft_control=dft_control, &
2328 molecule_set=molecule_set, &
2329 atomic_kind_set=atomic_kind_set, &
2330 particle_set=particle_set, &
2331 qs_kind_set=qs_kind_set, &
2332 admm_env=admm_env, &
2333 scf_control=scf_control, &
2334 input=input, &
2335 cell=cell, &
2336 subsys=subsys)
2337 CALL qs_subsys_get(subsys, particles=particles)
2338 CALL get_qs_env(qs_env, rho=rho)
2339 CALL qs_rho_get(rho, rho_r=rho_r)
2340
2341 ! k points
2342 CALL get_qs_env(qs_env, do_kpoints=do_kpoints)
2343
2344 ! Write last MO information to output file if requested
2345 dft_section => section_vals_get_subs_vals(input, "DFT")
2346 IF (.NOT. qs_env%run_rtp) THEN
2347 CALL qs_scf_write_mos(qs_env, scf_env, final_mos=.true.)
2348 trexio_section => section_vals_get_subs_vals(dft_section, "PRINT%TREXIO")
2349 CALL section_vals_get(trexio_section, explicit=explicit)
2350 IF (explicit) THEN
2351 CALL write_trexio(qs_env, trexio_section)
2352 END IF
2353 casino_section => section_vals_get_subs_vals(dft_section, "PRINT%CASINO")
2354 CALL section_vals_get(casino_section, explicit=explicit)
2355 IF (explicit) THEN
2356 CALL write_casino(qs_env, casino_section)
2357 END IF
2358 sprint_section => section_vals_get_subs_vals(dft_section, "PRINT%MO_MOLDEN")
2359 defer_molden = .false.
2360 IF (.NOT. do_kpoints) THEN
2361 CALL get_qs_env(qs_env, mos=mos, matrix_ks=ks_rmpv)
2362 CALL write_dm_binary_restart(mos, dft_section, ks_rmpv)
2363 ! Check if molden write should be deferred for OT unoccupied orbitals
2364 CALL section_vals_val_get(sprint_section, "NLUMO", i_val=nlumo_molden)
2365 IF (nlumo_molden /= 0 .AND. PRESENT(scf_env)) THEN
2366 IF (scf_env%method == ot_method_nr) defer_molden = .true.
2367 END IF
2368 IF (.NOT. defer_molden) THEN
2369 CALL write_mos_molden(mos, qs_kind_set, particle_set, sprint_section, cell=cell, &
2370 qs_env=qs_env, calc_energies=.true.)
2371 END IF
2372 ! Write Chargemol .wfx
2373 IF (btest(cp_print_key_should_output(logger%iter_info, dft_section, "PRINT%CHARGEMOL"), &
2374 cp_p_file)) THEN
2375 CALL write_wfx(qs_env, dft_section)
2376 END IF
2377 ELSE
2378 IF (btest(cp_print_key_should_output(logger%iter_info, sprint_section, ""), cp_p_file)) THEN
2379 cpwarn("Molden format output is not possible for k-point calculations.")
2380 END IF
2381 IF (btest(cp_print_key_should_output(logger%iter_info, dft_section, "PRINT%CHARGEMOL"), &
2382 cp_p_file)) THEN
2383 cpwarn("Chargemol .wfx format output is not possible for k-point calculations.")
2384 END IF
2385 END IF
2386
2387 ! K-point MO wavefunction dump
2388 IF (btest(cp_print_key_should_output(logger%iter_info, dft_section, "PRINT%MO_KP"), &
2389 cp_p_file)) THEN
2390 IF (do_kpoints) THEN
2391 CALL write_kpoint_mo_data(qs_env, &
2392 section_vals_get_subs_vals(input, "DFT%PRINT%MO_KP"))
2393 ELSE
2394 cpwarn("MO_KP is only available for k-point calculations, ignored for Gamma-only")
2395 END IF
2396 END IF
2397
2398 dos_section => section_vals_get_subs_vals(dft_section, "PRINT%DOS")
2399 do_dos = btest(cp_print_key_should_output(logger%iter_info, dos_section), cp_p_file)
2400 CALL get_dos_pdos_flags(dos_section, do_dos, do_projected_dos, do_pdos, do_curve)
2401
2402 ! For OT calculations, collect the largest request for additional unoccupied
2403 ! orbitals among DOS, PDOS, and Molden, and generate them only once.
2404 nlumo_required = 0
2405 IF (.NOT. do_kpoints .AND. PRESENT(scf_env)) THEN
2406 IF (scf_env%method == ot_method_nr) THEN
2407 IF (do_dos) THEN
2408 CALL section_vals_val_get(dft_section, "PRINT%DOS%NLUMO", i_val=nlumo_dos)
2409 IF (nlumo_dos == -1) THEN
2410 nlumo_required = -1
2411 ELSE IF (nlumo_required /= -1) THEN
2412 nlumo_required = max(nlumo_required, nlumo_dos)
2413 END IF
2414 END IF
2415
2416 IF (defer_molden) THEN
2417 IF (nlumo_molden == -1) THEN
2418 nlumo_required = -1
2419 ELSE IF (nlumo_required /= -1) THEN
2420 nlumo_required = max(nlumo_required, nlumo_molden)
2421 END IF
2422 END IF
2423 IF (nlumo_required /= 0) THEN
2424 ALLOCATE (unoccupied_orbs(dft_control%nspins))
2425 ALLOCATE (unoccupied_evals(dft_control%nspins))
2426 CALL make_lumo_gpw(qs_env, scf_env, unoccupied_orbs, unoccupied_evals, &
2427 nlumo_required, nlumos)
2428 END IF
2429
2430 IF (do_dos .OR. do_projected_dos) THEN
2431 DO ispin = 1, dft_control%nspins
2432 ! With ADMM, temporarily modify the Kohn-Sham matrix while updating the
2433 ! eigenvalues and rotating the occupied OT subspace.
2434 IF (dft_control%do_admm) THEN
2435 CALL admm_correct_for_eigenvalues(ispin, admm_env, ks_rmpv(ispin)%matrix)
2436 END IF
2437 CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, &
2438 eigenvalues=mo_eigenvalues)
2439 IF (ASSOCIATED(qs_env%mo_derivs)) THEN
2440 mo_coeff_deriv => qs_env%mo_derivs(ispin)%matrix
2441 ELSE
2442 mo_coeff_deriv => null()
2443 END IF
2444 CALL calculate_subspace_eigenvalues(mo_coeff, ks_rmpv(ispin)%matrix, mo_eigenvalues, &
2445 do_rotation=.true., &
2446 co_rotate_dbcsr=mo_coeff_deriv)
2447 CALL set_mo_occupation(mo_set=mos(ispin))
2448 IF (dft_control%do_admm) THEN
2449 CALL admm_uncorrect_for_eigenvalues(ispin, admm_env, ks_rmpv(ispin)%matrix)
2450 END IF
2451 END DO
2452 END IF
2453 END IF
2454 END IF
2455
2456 IF (defer_molden) THEN
2457 IF (ASSOCIATED(unoccupied_orbs)) THEN
2458 IF (output_unit > 0) THEN
2459 WRITE (output_unit, '(/,T2,A,I6,A)') &
2460 "MO_MOLDEN| Writing ", nlumos, " unoccupied orbitals to molden file"
2461 END IF
2462 CALL write_mos_molden(mos, qs_kind_set, particle_set, sprint_section, cell=cell, &
2463 unoccupied_orbs=unoccupied_orbs, &
2464 unoccupied_evals=unoccupied_evals, &
2465 qs_env=qs_env, calc_energies=.true.)
2466 END IF
2467 END IF
2468
2469 ! DOS printout after the SCF cycle is completed
2470 IF (do_dos) THEN
2471 IF (do_kpoints) THEN
2472 CALL calculate_dos_kp(qs_env, dft_section)
2473 IF (do_curve) CALL calculate_dos_kp(qs_env, dft_section, write_curve_output=.true.)
2474 ELSE
2475 CALL get_qs_env(qs_env, mos=mos)
2476 IF (ASSOCIATED(unoccupied_evals)) THEN
2477 CALL calculate_dos(mos, dft_section, unoccupied_evals=unoccupied_evals, &
2478 smearing_enabled=dft_control%smear)
2479 IF (do_curve) CALL calculate_dos(mos, dft_section, unoccupied_evals=unoccupied_evals, &
2480 smearing_enabled=dft_control%smear, write_curve_output=.true.)
2481 ELSE
2482 CALL calculate_dos(mos, dft_section, smearing_enabled=dft_control%smear)
2483 IF (do_curve) CALL calculate_dos(mos, dft_section, smearing_enabled=dft_control%smear, &
2484 write_curve_output=.true.)
2485 END IF
2486 END IF
2487 END IF
2488
2489 ! Print projected density-of-states outputs
2490 IF (do_projected_dos) THEN
2491 IF (do_kpoints) THEN
2492 CALL calculate_projected_dos_kp(qs_env, dft_section, pdos_print_key="PRINT%DOS", &
2493 write_pdos=do_pdos, write_pdos_curve=do_curve)
2494 ELSE
2495 CALL get_qs_env(qs_env, &
2496 mos=mos, &
2497 matrix_ks=ks_rmpv)
2498 DO ispin = 1, dft_control%nspins
2499 IF (dft_control%nspins == 2) THEN
2500 IF (ASSOCIATED(unoccupied_orbs)) THEN
2501 CALL calculate_projected_dos(mos(ispin), atomic_kind_set, &
2502 qs_kind_set, particle_set, qs_env, dft_section, ispin=ispin, &
2503 unoccupied_orbs=unoccupied_orbs(ispin), &
2504 unoccupied_evals=unoccupied_evals(ispin), &
2505 pdos_print_key="PRINT%DOS", write_pdos=do_pdos, write_pdos_curve=do_curve)
2506 ELSE
2507 CALL calculate_projected_dos(mos(ispin), atomic_kind_set, &
2508 qs_kind_set, particle_set, qs_env, dft_section, ispin=ispin, &
2509 pdos_print_key="PRINT%DOS", write_pdos=do_pdos, write_pdos_curve=do_curve)
2510 END IF
2511 ELSE
2512 IF (ASSOCIATED(unoccupied_orbs)) THEN
2513 CALL calculate_projected_dos(mos(ispin), atomic_kind_set, &
2514 qs_kind_set, particle_set, qs_env, dft_section, &
2515 unoccupied_orbs=unoccupied_orbs(ispin), &
2516 unoccupied_evals=unoccupied_evals(ispin), &
2517 pdos_print_key="PRINT%DOS", write_pdos=do_pdos, write_pdos_curve=do_curve)
2518 ELSE
2519 CALL calculate_projected_dos(mos(ispin), atomic_kind_set, &
2520 qs_kind_set, particle_set, qs_env, dft_section, &
2521 pdos_print_key="PRINT%DOS", write_pdos=do_pdos, write_pdos_curve=do_curve)
2522 END IF
2523 END IF
2524 END DO
2525 END IF
2526 END IF
2527 IF (ASSOCIATED(unoccupied_orbs)) THEN
2528 DO ispin = 1, dft_control%nspins
2529 DEALLOCATE (unoccupied_evals(ispin)%array)
2530 CALL cp_fm_release(unoccupied_orbs(ispin))
2531 END DO
2532 DEALLOCATE (unoccupied_evals)
2533 DEALLOCATE (unoccupied_orbs)
2534 END IF
2535 END IF
2536
2537 ! Integrated absolute spin density and spin contamination ***
2538 IF (dft_control%nspins == 2) THEN
2539 total_spin_dens = 0.0_dp
2540 total_abs_spin_dens = 0.0_dp
2541 IF (dft_control%qs_control%gapw) THEN
2542 CALL get_qs_env(qs_env, qs_charges=qs_charges)
2543 total_spin_dens = qs_charges%total_rho_hard_spin - &
2544 qs_charges%total_rho_soft_spin
2545 total_abs_spin_dens = qs_charges%total_rho_hard_abs_spin - &
2546 qs_charges%total_rho_soft_abs_spin
2547 END IF
2548 CALL get_qs_env(qs_env, mos=mos)
2549 CALL get_qs_env(qs_env=qs_env, pw_env=pw_env)
2550 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
2551 pw_pools=pw_pools)
2552 CALL auxbas_pw_pool%create_pw(wf_r)
2553 CALL pw_copy(rho_r(1), wf_r)
2554 CALL pw_axpy(rho_r(2), wf_r, alpha=-1._dp)
2555 total_spin_dens = total_spin_dens + pw_integrate_function(wf_r)
2556 IF (output_unit > 0) WRITE (unit=output_unit, fmt='(/,(T3,A,T61,F20.10))') &
2557 "Integrated spin density: ", total_spin_dens
2558 total_abs_spin_dens = total_abs_spin_dens + pw_integrate_function(wf_r, oprt="ABS")
2559 IF (output_unit > 0) WRITE (unit=output_unit, fmt='((T3,A,T61,F20.10))') &
2560 "Integrated absolute spin density: ", total_abs_spin_dens
2561 CALL auxbas_pw_pool%give_back_pw(wf_r)
2562 !
2563 ! XXX Fix Me XXX
2564 ! should be extended to the case where added MOs are present
2565 ! should be extended to the k-point case
2566 !
2567 IF (.NOT. do_kpoints) THEN
2568 all_equal = .true.
2569 DO ispin = 1, dft_control%nspins
2570 CALL get_mo_set(mo_set=mos(ispin), &
2571 occupation_numbers=occupation_numbers, &
2572 homo=homo, &
2573 nmo=nmo, &
2574 maxocc=maxocc)
2575 IF (nmo > 0) THEN
2576 all_equal = all_equal .AND. &
2577 (all(occupation_numbers(1:homo) == maxocc) .AND. &
2578 all(occupation_numbers(homo + 1:nmo) == 0.0_dp))
2579 END IF
2580 END DO
2581 IF (all_equal) THEN
2582 CALL get_qs_env(qs_env=qs_env, &
2583 matrix_s=matrix_s, &
2584 energy=energy)
2585 CALL compute_s_square(mos=mos, matrix_s=matrix_s, s_square=s_square, &
2586 s_square_ideal=s_square_ideal)
2587 IF (output_unit > 0) WRITE (unit=output_unit, fmt='(T3,A,T51,2F15.6)') &
2588 "Ideal and single determinant S**2 : ", s_square_ideal, s_square
2589 energy%s_square = s_square
2590 END IF
2591 END IF
2592 END IF
2593
2594 CALL timestop(handle)
2595
2596 END SUBROUTINE write_mo_dependent_results
2597
2598! **************************************************************************************************
2599!> \brief Write QS results always available (if switched on through the print_keys)
2600!> Can be called from ls_scf
2601!> \param qs_env the qs_env in which the qs_env lives
2602! **************************************************************************************************
2603 SUBROUTINE write_mo_free_results(qs_env)
2604 TYPE(qs_environment_type), POINTER :: qs_env
2605
2606 CHARACTER(len=*), PARAMETER :: routinen = 'write_mo_free_results'
2607 CHARACTER(len=1), DIMENSION(3), PARAMETER :: cdir = ["x", "y", "z"]
2608
2609 CHARACTER(LEN=2) :: element_symbol
2610 CHARACTER(LEN=default_path_length) :: filename, mpi_filename, my_pos_cube, &
2611 my_pos_voro
2612 CHARACTER(LEN=default_string_length) :: name, print_density
2613 INTEGER :: after, handle, i, iat, id, ikind, img, iso, ispin, iw, l, n_rep_hf, natom, nd(3), &
2614 ngto, niso, nkind, np, nr, output_unit, print_level, should_print_bqb, should_print_voro, &
2615 unit_nr, unit_nr_voro
2616 LOGICAL :: append_cube, append_voro, do_hfx, do_kpoints, mpi_io, omit_headers, print_it, &
2617 rho_r_valid, voro_print_txt, write_ks, write_xc, xrd_interface
2618 REAL(kind=dp) :: norm_factor, q_max, rho_hard, rho_soft, &
2619 rho_total, rho_total_rspace, udvol, &
2620 volume
2621 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: zcharge
2622 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: bfun
2623 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :) :: aedens, ccdens, ppdens
2624 REAL(kind=dp), DIMENSION(3) :: checksum_hr, dr
2625 REAL(kind=dp), DIMENSION(:), POINTER :: my_q0
2626 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
2627 TYPE(atomic_kind_type), POINTER :: atomic_kind
2628 TYPE(cell_type), POINTER :: cell
2629 TYPE(cp_logger_type), POINTER :: logger
2630 TYPE(cp_section_key) :: e_density_section
2631 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_hr
2632 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: ks_rmpv, matrix_s, matrix_vxc, rho_ao
2633 TYPE(dft_control_type), POINTER :: dft_control
2634 TYPE(grid_atom_type), POINTER :: grid_atom
2635 TYPE(iao_env_type) :: iao_env
2636 TYPE(mp_para_env_type), POINTER :: para_env
2637 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
2638 POINTER :: sab_orb, sap_ppnl
2639 TYPE(particle_list_type), POINTER :: particles
2640 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
2641 TYPE(pw_c1d_gs_type) :: aux_g, rho_elec_gspace
2642 TYPE(pw_c1d_gs_type), POINTER :: rho0_s_gs, rho_core, rhoz_cneo_s_gs
2643 TYPE(pw_env_type), POINTER :: pw_env
2644 TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: pw_pools
2645 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
2646 TYPE(pw_r3d_rs_type) :: aux_r, rho_elec_rspace, wf_r
2647 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r
2648 TYPE(pw_r3d_rs_type), POINTER :: mb_rho, v_hartree_rspace, vee
2649 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
2650 TYPE(qs_kind_type), POINTER :: qs_kind
2651 TYPE(qs_rho_type), POINTER :: rho
2652 TYPE(qs_subsys_type), POINTER :: subsys
2653 TYPE(rho0_mpole_type), POINTER :: rho0_mpole
2654 TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho_atom_set
2655 TYPE(rho_atom_type), POINTER :: rho_atom
2656 TYPE(section_vals_type), POINTER :: dft_section, hfx_section, input, &
2657 print_key, print_key_bqb, &
2658 print_key_voro, xc_section
2659
2660 CALL timeset(routinen, handle)
2661 NULLIFY (cell, dft_control, pw_env, auxbas_pw_pool, pw_pools, hfx_section, &
2662 atomic_kind_set, qs_kind_set, particle_set, rho, ks_rmpv, rho_ao, rho_r, &
2663 dft_section, xc_section, input, particles, subsys, matrix_vxc, v_hartree_rspace, &
2664 vee, matrix_hr, matrix_s, sab_orb, sap_ppnl)
2665
2666 logger => cp_get_default_logger()
2667 output_unit = cp_logger_get_default_io_unit(logger)
2668
2669 cpassert(ASSOCIATED(qs_env))
2670 CALL get_qs_env(qs_env, &
2671 atomic_kind_set=atomic_kind_set, &
2672 qs_kind_set=qs_kind_set, &
2673 nkind=nkind, &
2674 natom=natom, &
2675 particle_set=particle_set, &
2676 cell=cell, &
2677 para_env=para_env, &
2678 dft_control=dft_control, &
2679 input=input, &
2680 do_kpoints=do_kpoints, &
2681 subsys=subsys, &
2682 matrix_s_kp=matrix_s, &
2683 sab_orb=sab_orb, &
2684 sap_ppnl=sap_ppnl)
2685 dft_section => section_vals_get_subs_vals(input, "DFT")
2686 CALL qs_subsys_get(subsys, particles=particles)
2687
2688 CALL get_qs_env(qs_env, rho=rho)
2689 CALL qs_rho_get(rho, rho_r=rho_r)
2690
2691 CALL get_effective_core_charges(qs_env, zcharge)
2692
2693 ! Print the total density (electronic + core charge)
2694 IF (btest(cp_print_key_should_output(logger%iter_info, input, &
2695 "DFT%PRINT%TOT_DENSITY_CUBE"), cp_p_file)) THEN
2696 NULLIFY (rho_core, rho0_s_gs, rhoz_cneo_s_gs)
2697 append_cube = section_get_lval(input, "DFT%PRINT%TOT_DENSITY_CUBE%APPEND")
2698 my_pos_cube = "REWIND"
2699 IF (append_cube) THEN
2700 my_pos_cube = "APPEND"
2701 END IF
2702
2703 CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, rho_core=rho_core, &
2704 rho0_s_gs=rho0_s_gs, rhoz_cneo_s_gs=rhoz_cneo_s_gs)
2705 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
2706 pw_pools=pw_pools)
2707 CALL auxbas_pw_pool%create_pw(wf_r)
2708 IF (dft_control%qs_control%gapw) THEN
2709 IF (dft_control%qs_control%gapw_control%nopaw_as_gpw) THEN
2710 CALL pw_axpy(rho_core, rho0_s_gs)
2711 IF (ASSOCIATED(rhoz_cneo_s_gs)) THEN
2712 CALL pw_axpy(rhoz_cneo_s_gs, rho0_s_gs)
2713 END IF
2714 CALL pw_transfer(rho0_s_gs, wf_r)
2715 CALL pw_axpy(rho_core, rho0_s_gs, -1.0_dp)
2716 IF (ASSOCIATED(rhoz_cneo_s_gs)) THEN
2717 CALL pw_axpy(rhoz_cneo_s_gs, rho0_s_gs, -1.0_dp)
2718 END IF
2719 ELSE
2720 IF (ASSOCIATED(rhoz_cneo_s_gs)) THEN
2721 CALL pw_axpy(rhoz_cneo_s_gs, rho0_s_gs)
2722 END IF
2723 CALL pw_transfer(rho0_s_gs, wf_r)
2724 IF (ASSOCIATED(rhoz_cneo_s_gs)) THEN
2725 CALL pw_axpy(rhoz_cneo_s_gs, rho0_s_gs, -1.0_dp)
2726 END IF
2727 END IF
2728 ELSE
2729 CALL pw_transfer(rho_core, wf_r)
2730 END IF
2731 DO ispin = 1, dft_control%nspins
2732 CALL pw_axpy(rho_r(ispin), wf_r)
2733 END DO
2734 filename = "TOTAL_DENSITY"
2735 mpi_io = .true.
2736 unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%TOT_DENSITY_CUBE", &
2737 extension=".cube", middle_name=trim(filename), file_position=my_pos_cube, &
2738 log_filename=.false., mpi_io=mpi_io)
2739 CALL cp_pw_to_cube(wf_r, unit_nr, "TOTAL DENSITY", &
2740 particles=particles, zeff=zcharge, &
2741 stride=section_get_ivals(dft_section, "PRINT%TOT_DENSITY_CUBE%STRIDE"), &
2742 max_file_size_mb=section_get_rval(dft_section, "PRINT%TOT_DENSITY_CUBE%MAX_FILE_SIZE_MB"), &
2743 mpi_io=mpi_io)
2744 CALL cp_print_key_finished_output(unit_nr, logger, input, &
2745 "DFT%PRINT%TOT_DENSITY_CUBE", mpi_io=mpi_io)
2746 CALL auxbas_pw_pool%give_back_pw(wf_r)
2747 END IF
2748
2749 e_density_section = cube_or_openpmd(input, str_e_density_cubes, str_e_density_openpmd, logger)
2750
2751 ! Write cube file with electron density
2752 IF (e_density_section%do_output) THEN
2753 CALL section_vals_val_get(dft_section, &
2754 keyword_name=e_density_section%concat_to_relative("%DENSITY_INCLUDE"), &
2755 c_val=print_density)
2756 print_density = trim(print_density)
2757 ! For openPMD, refer to access modes instead of APPEND key
2758 IF (e_density_section%grid_output == grid_output_cubes) THEN
2759 append_cube = section_get_lval(input, e_density_section%concat_to_absolute("%APPEND"))
2760 END IF
2761 my_pos_cube = "REWIND"
2762 IF (append_cube) THEN
2763 my_pos_cube = "APPEND"
2764 END IF
2765 ! Write the info on core densities for the interface between cp2k and the XRD code
2766 ! together with the valence density they are used to compute the form factor (Fourier transform)
2767 IF (e_density_section%grid_output == grid_output_cubes) THEN
2768 xrd_interface = section_get_lval(input, e_density_section%concat_to_absolute("%XRD_INTERFACE"))
2769 ELSE
2770 ! Unimplemented for openPMD, since this does not use the regular routines
2771 xrd_interface = .false.
2772 END IF
2773
2774 IF (xrd_interface) THEN
2775 !cube file only contains soft density (GAPW)
2776 IF (dft_control%qs_control%gapw) print_density = "SOFT_DENSITY"
2777
2778 filename = "ELECTRON_DENSITY"
2779 unit_nr = cp_print_key_unit_nr(logger, input, e_density_section%absolute_section_key, &
2780 extension=".xrd", middle_name=trim(filename), &
2781 file_position=my_pos_cube, log_filename=.false.)
2782 ngto = section_get_ival(input, e_density_section%concat_to_absolute("%NGAUSS"))
2783 IF (output_unit > 0) THEN
2784 INQUIRE (unit=unit_nr, name=filename)
2785 WRITE (unit=output_unit, fmt="(/,T2,A,/,/,T2,A)") &
2786 "The electron density (atomic part) is written to the file:", &
2787 trim(filename)
2788 END IF
2789
2790 xc_section => section_vals_get_subs_vals(input, "DFT%XC")
2791 nkind = SIZE(atomic_kind_set)
2792 IF (unit_nr > 0) THEN
2793 WRITE (unit_nr, *) "Atomic (core) densities"
2794 WRITE (unit_nr, *) "Unit cell"
2795 WRITE (unit_nr, fmt="(3F20.12)") cell%hmat(1, 1), cell%hmat(1, 2), cell%hmat(1, 3)
2796 WRITE (unit_nr, fmt="(3F20.12)") cell%hmat(2, 1), cell%hmat(2, 2), cell%hmat(2, 3)
2797 WRITE (unit_nr, fmt="(3F20.12)") cell%hmat(3, 1), cell%hmat(3, 2), cell%hmat(3, 3)
2798 WRITE (unit_nr, *) "Atomic types"
2799 WRITE (unit_nr, *) nkind
2800 END IF
2801 ! calculate atomic density and core density
2802 ALLOCATE (ppdens(ngto, 2, nkind), aedens(ngto, 2, nkind), ccdens(ngto, 2, nkind))
2803 DO ikind = 1, nkind
2804 atomic_kind => atomic_kind_set(ikind)
2805 qs_kind => qs_kind_set(ikind)
2806 CALL get_atomic_kind(atomic_kind, name=name, element_symbol=element_symbol)
2807 CALL calculate_atomic_density(ppdens(:, :, ikind), atomic_kind, qs_kind, ngto, &
2808 iunit=output_unit, confine=.true.)
2809 CALL calculate_atomic_density(aedens(:, :, ikind), atomic_kind, qs_kind, ngto, &
2810 iunit=output_unit, allelectron=.true., confine=.true.)
2811 ccdens(:, 1, ikind) = aedens(:, 1, ikind)
2812 ccdens(:, 2, ikind) = 0._dp
2813 CALL project_function_a(ccdens(1:ngto, 2, ikind), ccdens(1:ngto, 1, ikind), &
2814 ppdens(1:ngto, 2, ikind), ppdens(1:ngto, 1, ikind), 0)
2815 ccdens(:, 2, ikind) = aedens(:, 2, ikind) - ccdens(:, 2, ikind)
2816 IF (unit_nr > 0) THEN
2817 WRITE (unit_nr, fmt="(I6,A10,A20)") ikind, trim(element_symbol), trim(name)
2818 WRITE (unit_nr, fmt="(I6)") ngto
2819 WRITE (unit_nr, *) " Total density"
2820 WRITE (unit_nr, fmt="(2G24.12)") (aedens(i, 1, ikind), aedens(i, 2, ikind), i=1, ngto)
2821 WRITE (unit_nr, *) " Core density"
2822 WRITE (unit_nr, fmt="(2G24.12)") (ccdens(i, 1, ikind), ccdens(i, 2, ikind), i=1, ngto)
2823 END IF
2824 NULLIFY (atomic_kind)
2825 END DO
2826
2827 IF (dft_control%qs_control%gapw) THEN
2828 CALL get_qs_env(qs_env=qs_env, rho_atom_set=rho_atom_set)
2829
2830 IF (unit_nr > 0) THEN
2831 WRITE (unit_nr, *) "Coordinates and GAPW density"
2832 END IF
2833 np = particles%n_els
2834 DO iat = 1, np
2835 CALL get_atomic_kind(particles%els(iat)%atomic_kind, kind_number=ikind)
2836 CALL get_qs_kind(qs_kind_set(ikind), grid_atom=grid_atom)
2837 rho_atom => rho_atom_set(iat)
2838 IF (ASSOCIATED(rho_atom%rho_rad_h(1)%r_coef)) THEN
2839 nr = SIZE(rho_atom%rho_rad_h(1)%r_coef, 1)
2840 niso = SIZE(rho_atom%rho_rad_h(1)%r_coef, 2)
2841 ELSE
2842 nr = 0
2843 niso = 0
2844 END IF
2845 CALL para_env%sum(nr)
2846 CALL para_env%sum(niso)
2847
2848 ALLOCATE (bfun(nr, niso))
2849 bfun = 0._dp
2850 DO ispin = 1, dft_control%nspins
2851 IF (ASSOCIATED(rho_atom%rho_rad_h(1)%r_coef)) THEN
2852 bfun(:, :) = bfun + rho_atom%rho_rad_h(ispin)%r_coef - rho_atom%rho_rad_s(ispin)%r_coef
2853 END IF
2854 END DO
2855 CALL para_env%sum(bfun)
2856 ccdens(:, 1, ikind) = ppdens(:, 1, ikind)
2857 ccdens(:, 2, ikind) = 0._dp
2858 IF (unit_nr > 0) THEN
2859 WRITE (unit_nr, '(I10,I5,3f12.6)') iat, ikind, particles%els(iat)%r
2860 END IF
2861 DO iso = 1, niso
2862 l = indso(1, iso)
2863 CALL project_function_b(ccdens(:, 2, ikind), ccdens(:, 1, ikind), bfun(:, iso), grid_atom, l)
2864 IF (unit_nr > 0) THEN
2865 WRITE (unit_nr, fmt="(3I6)") iso, l, ngto
2866 WRITE (unit_nr, fmt="(2G24.12)") (ccdens(i, 1, ikind), ccdens(i, 2, ikind), i=1, ngto)
2867 END IF
2868 END DO
2869 DEALLOCATE (bfun)
2870 END DO
2871 ELSE
2872 IF (unit_nr > 0) THEN
2873 WRITE (unit_nr, *) "Coordinates"
2874 np = particles%n_els
2875 DO iat = 1, np
2876 CALL get_atomic_kind(particles%els(iat)%atomic_kind, kind_number=ikind)
2877 WRITE (unit_nr, '(I10,I5,3f12.6)') iat, ikind, particles%els(iat)%r
2878 END DO
2879 END IF
2880 END IF
2881
2882 DEALLOCATE (ppdens, aedens, ccdens)
2883
2884 CALL cp_print_key_finished_output(unit_nr, logger, input, &
2885 e_density_section%absolute_section_key)
2886
2887 END IF
2888 IF (dft_control%qs_control%gapw .AND. print_density == "TOTAL_DENSITY") THEN
2889 ! total density in g-space not implemented for k-points
2890 cpassert(.NOT. do_kpoints)
2891 ! Print total electronic density
2892 CALL get_qs_env(qs_env=qs_env, &
2893 pw_env=pw_env)
2894 CALL pw_env_get(pw_env=pw_env, &
2895 auxbas_pw_pool=auxbas_pw_pool, &
2896 pw_pools=pw_pools)
2897 CALL auxbas_pw_pool%create_pw(pw=rho_elec_rspace)
2898 CALL pw_zero(rho_elec_rspace)
2899 CALL auxbas_pw_pool%create_pw(pw=rho_elec_gspace)
2900 CALL pw_zero(rho_elec_gspace)
2901 CALL get_pw_grid_info(pw_grid=rho_elec_gspace%pw_grid, &
2902 dr=dr, &
2903 vol=volume)
2904 q_max = sqrt(sum((pi/dr(:))**2))
2905 CALL calculate_rhotot_elec_gspace(qs_env=qs_env, &
2906 auxbas_pw_pool=auxbas_pw_pool, &
2907 rhotot_elec_gspace=rho_elec_gspace, &
2908 q_max=q_max, &
2909 rho_hard=rho_hard, &
2910 rho_soft=rho_soft)
2911 rho_total = rho_hard + rho_soft
2912 CALL get_pw_grid_info(pw_grid=rho_elec_gspace%pw_grid, &
2913 vol=volume)
2914 ! rhotot pw coefficients are by default scaled by grid volume
2915 ! need to undo this to get proper charge from printed cube
2916 CALL pw_scale(rho_elec_gspace, 1.0_dp/volume)
2917
2918 CALL pw_transfer(rho_elec_gspace, rho_elec_rspace)
2919 rho_total_rspace = pw_integrate_function(rho_elec_rspace, isign=-1)
2920 filename = "TOTAL_ELECTRON_DENSITY"
2921 mpi_io = .true.
2922 unit_nr = e_density_section%print_key_unit_nr( &
2923 logger, &
2924 input, &
2925 e_density_section%absolute_section_key, &
2926 extension=".cube", &
2927 middle_name=trim(filename), &
2928 file_position=my_pos_cube, &
2929 log_filename=.false., &
2930 mpi_io=mpi_io, &
2931 fout=mpi_filename, &
2932 openpmd_basename="dft-total-electron-density", &
2933 openpmd_unit_dimension=openpmd_unit_dimension_density, &
2934 openpmd_unit_si=openpmd_unit_si_density, &
2935 sim_time=qs_env%sim_time)
2936 IF (output_unit > 0) THEN
2937 IF (.NOT. mpi_io) THEN
2938 INQUIRE (unit=unit_nr, name=filename)
2939 ELSE
2940 filename = mpi_filename
2941 END IF
2942 CALL print_density_output_message(output_unit, "The total electron density", &
2943 e_density_section, filename)
2944 WRITE (unit=output_unit, fmt="(/,(T2,A,F20.10))") &
2945 "q(max) [1/Angstrom] :", q_max/angstrom, &
2946 "Soft electronic charge (G-space) :", rho_soft, &
2947 "Hard electronic charge (G-space) :", rho_hard, &
2948 "Total electronic charge (G-space):", rho_total, &
2949 "Total electronic charge (R-space):", rho_total_rspace
2950 END IF
2951 CALL e_density_section%write_pw(rho_elec_rspace, unit_nr, "TOTAL ELECTRON DENSITY", &
2952 particles=particles, zeff=zcharge, &
2953 stride=section_get_ivals(dft_section, e_density_section%concat_to_relative("%STRIDE")), mpi_io=mpi_io)
2954 CALL e_density_section%print_key_finished_output(unit_nr, logger, input, &
2955 e_density_section%absolute_section_key, mpi_io=mpi_io)
2956 ! Print total spin density for spin-polarized systems
2957 IF (dft_control%nspins > 1) THEN
2958 CALL pw_zero(rho_elec_gspace)
2959 CALL pw_zero(rho_elec_rspace)
2960 CALL calculate_rhotot_elec_gspace(qs_env=qs_env, &
2961 auxbas_pw_pool=auxbas_pw_pool, &
2962 rhotot_elec_gspace=rho_elec_gspace, &
2963 q_max=q_max, &
2964 rho_hard=rho_hard, &
2965 rho_soft=rho_soft, &
2966 fsign=-1.0_dp)
2967 rho_total = rho_hard + rho_soft
2968
2969 ! rhotot pw coefficients are by default scaled by grid volume
2970 ! need to undo this to get proper charge from printed cube
2971 CALL pw_scale(rho_elec_gspace, 1.0_dp/volume)
2972
2973 CALL pw_transfer(rho_elec_gspace, rho_elec_rspace)
2974 rho_total_rspace = pw_integrate_function(rho_elec_rspace, isign=-1)
2975 filename = "TOTAL_SPIN_DENSITY"
2976 mpi_io = .true.
2977 unit_nr = e_density_section%print_key_unit_nr( &
2978 logger, &
2979 input, &
2980 e_density_section%absolute_section_key, &
2981 extension=".cube", &
2982 middle_name=trim(filename), &
2983 file_position=my_pos_cube, &
2984 log_filename=.false., &
2985 mpi_io=mpi_io, &
2986 fout=mpi_filename, &
2987 openpmd_basename="dft-total-spin-density", &
2988 openpmd_unit_dimension=openpmd_unit_dimension_density, &
2989 openpmd_unit_si=openpmd_unit_si_density, &
2990 sim_time=qs_env%sim_time)
2991 IF (output_unit > 0) THEN
2992 IF (.NOT. mpi_io .AND. e_density_section%grid_output == grid_output_cubes) THEN
2993 INQUIRE (unit=unit_nr, name=filename)
2994 ELSE
2995 filename = mpi_filename
2996 END IF
2997 CALL print_density_output_message(output_unit, "The total spin density", &
2998 e_density_section, filename)
2999 WRITE (unit=output_unit, fmt="(/,(T2,A,F20.10))") &
3000 "q(max) [1/Angstrom] :", q_max/angstrom, &
3001 "Soft part of the spin density (G-space):", rho_soft, &
3002 "Hard part of the spin density (G-space):", rho_hard, &
3003 "Total spin density (G-space) :", rho_total, &
3004 "Total spin density (R-space) :", rho_total_rspace
3005 END IF
3006 CALL e_density_section%write_pw(rho_elec_rspace, unit_nr, "TOTAL SPIN DENSITY", &
3007 particles=particles, zeff=zcharge, &
3008 stride=section_get_ivals(dft_section, e_density_section%concat_to_relative("%STRIDE")), mpi_io=mpi_io)
3009 CALL e_density_section%print_key_finished_output(unit_nr, logger, input, &
3010 e_density_section%absolute_section_key, mpi_io=mpi_io)
3011 END IF
3012 CALL auxbas_pw_pool%give_back_pw(rho_elec_gspace)
3013 CALL auxbas_pw_pool%give_back_pw(rho_elec_rspace)
3014
3015 ELSE IF (print_density == "SOFT_DENSITY" .OR. .NOT. dft_control%qs_control%gapw) THEN
3016 IF (dft_control%nspins > 1) THEN
3017 CALL get_qs_env(qs_env=qs_env, &
3018 pw_env=pw_env)
3019 CALL pw_env_get(pw_env=pw_env, &
3020 auxbas_pw_pool=auxbas_pw_pool, &
3021 pw_pools=pw_pools)
3022 CALL auxbas_pw_pool%create_pw(pw=rho_elec_rspace)
3023 CALL pw_copy(rho_r(1), rho_elec_rspace)
3024 CALL pw_axpy(rho_r(2), rho_elec_rspace)
3025 filename = "ELECTRON_DENSITY"
3026 mpi_io = .true.
3027 unit_nr = e_density_section%print_key_unit_nr( &
3028 logger, &
3029 input, &
3030 e_density_section%absolute_section_key, &
3031 extension=".cube", &
3032 middle_name=trim(filename), &
3033 file_position=my_pos_cube, &
3034 log_filename=.false., &
3035 mpi_io=mpi_io, &
3036 fout=mpi_filename, &
3037 openpmd_basename="dft-electron-density", &
3038 openpmd_unit_dimension=openpmd_unit_dimension_density, &
3039 openpmd_unit_si=openpmd_unit_si_density, &
3040 sim_time=qs_env%sim_time)
3041 IF (output_unit > 0) THEN
3042 IF (.NOT. mpi_io .AND. e_density_section%grid_output == grid_output_cubes) THEN
3043 INQUIRE (unit=unit_nr, name=filename)
3044 ELSE
3045 filename = mpi_filename
3046 END IF
3047 CALL print_density_output_message(output_unit, "The sum of alpha and beta density", &
3048 e_density_section, filename)
3049 END IF
3050 CALL e_density_section%write_pw(rho_elec_rspace, unit_nr, "SUM OF ALPHA AND BETA DENSITY", &
3051 particles=particles, zeff=zcharge, stride=section_get_ivals(dft_section, e_density_section%concat_to_relative("%STRIDE")), &
3052 mpi_io=mpi_io)
3053 CALL e_density_section%print_key_finished_output(unit_nr, logger, input, &
3054 e_density_section%absolute_section_key, mpi_io=mpi_io)
3055 CALL pw_copy(rho_r(1), rho_elec_rspace)
3056 CALL pw_axpy(rho_r(2), rho_elec_rspace, alpha=-1.0_dp)
3057 filename = "SPIN_DENSITY"
3058 mpi_io = .true.
3059 unit_nr = e_density_section%print_key_unit_nr( &
3060 logger, &
3061 input, &
3062 e_density_section%absolute_section_key, &
3063 extension=".cube", &
3064 middle_name=trim(filename), &
3065 file_position=my_pos_cube, &
3066 log_filename=.false., &
3067 mpi_io=mpi_io, &
3068 fout=mpi_filename, &
3069 openpmd_basename="dft-spin-density", &
3070 openpmd_unit_dimension=openpmd_unit_dimension_density, &
3071 openpmd_unit_si=openpmd_unit_si_density, &
3072 sim_time=qs_env%sim_time)
3073 IF (output_unit > 0) THEN
3074 IF (.NOT. mpi_io .AND. e_density_section%grid_output == grid_output_cubes) THEN
3075 INQUIRE (unit=unit_nr, name=filename)
3076 ELSE
3077 filename = mpi_filename
3078 END IF
3079 CALL print_density_output_message(output_unit, "The spin density", &
3080 e_density_section, filename)
3081 END IF
3082 CALL e_density_section%write_pw(rho_elec_rspace, unit_nr, "SPIN DENSITY", &
3083 particles=particles, zeff=zcharge, &
3084 stride=section_get_ivals(dft_section, e_density_section%concat_to_relative("%STRIDE")), mpi_io=mpi_io)
3085 CALL e_density_section%print_key_finished_output(unit_nr, logger, input, &
3086 e_density_section%absolute_section_key, mpi_io=mpi_io)
3087 CALL auxbas_pw_pool%give_back_pw(rho_elec_rspace)
3088 ELSE
3089 filename = "ELECTRON_DENSITY"
3090 mpi_io = .true.
3091 unit_nr = e_density_section%print_key_unit_nr( &
3092 logger, &
3093 input, &
3094 e_density_section%absolute_section_key, &
3095 extension=".cube", &
3096 middle_name=trim(filename), &
3097 file_position=my_pos_cube, &
3098 log_filename=.false., &
3099 mpi_io=mpi_io, &
3100 fout=mpi_filename, &
3101 openpmd_basename="dft-electron-density", &
3102 openpmd_unit_dimension=openpmd_unit_dimension_density, &
3103 openpmd_unit_si=openpmd_unit_si_density, &
3104 sim_time=qs_env%sim_time)
3105 IF (output_unit > 0) THEN
3106 IF (.NOT. mpi_io .AND. e_density_section%grid_output == grid_output_cubes) THEN
3107 INQUIRE (unit=unit_nr, name=filename)
3108 ELSE
3109 filename = mpi_filename
3110 END IF
3111 CALL print_density_output_message(output_unit, "The electron density", &
3112 e_density_section, filename)
3113 END IF
3114 CALL e_density_section%write_pw(rho_r(1), unit_nr, "ELECTRON DENSITY", &
3115 particles=particles, zeff=zcharge, &
3116 stride=section_get_ivals(dft_section, e_density_section%concat_to_relative("%STRIDE")), mpi_io=mpi_io)
3117 CALL e_density_section%print_key_finished_output(unit_nr, logger, input, &
3118 e_density_section%absolute_section_key, mpi_io=mpi_io)
3119 END IF ! nspins
3120
3121 ELSE IF (dft_control%qs_control%gapw .AND. print_density == "TOTAL_HARD_APPROX") THEN
3122 CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, rho0_mpole=rho0_mpole, natom=natom)
3123 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, pw_pools=pw_pools)
3124 CALL auxbas_pw_pool%create_pw(rho_elec_rspace)
3125
3126 NULLIFY (my_q0)
3127 ALLOCATE (my_q0(natom))
3128 my_q0 = 0.0_dp
3129
3130 ! (eta/pi)**3: normalization for 3d gaussian of form exp(-eta*r**2)
3131 norm_factor = sqrt((rho0_mpole%zet0_h/pi)**3)
3132
3133 ! store hard part of electronic density in array
3134 DO iat = 1, natom
3135 my_q0(iat) = sum(rho0_mpole%mp_rho(iat)%Q0(1:dft_control%nspins))*norm_factor
3136 END DO
3137 ! multiply coeff with gaussian and put on realspace grid
3138 ! coeff is the gaussian prefactor, eta the gaussian exponent
3139 CALL calculate_rho_resp_all(rho_elec_rspace, coeff=my_q0, natom=natom, eta=rho0_mpole%zet0_h, qs_env=qs_env)
3140 rho_hard = pw_integrate_function(rho_elec_rspace, isign=-1)
3141
3142 rho_soft = 0.0_dp
3143 DO ispin = 1, dft_control%nspins
3144 CALL pw_axpy(rho_r(ispin), rho_elec_rspace)
3145 rho_soft = rho_soft + pw_integrate_function(rho_r(ispin), isign=-1)
3146 END DO
3147
3148 rho_total_rspace = rho_soft + rho_hard
3149
3150 filename = "ELECTRON_DENSITY"
3151 mpi_io = .true.
3152 unit_nr = e_density_section%print_key_unit_nr( &
3153 logger, &
3154 input, &
3155 e_density_section%absolute_section_key, &
3156 extension=".cube", &
3157 middle_name=trim(filename), &
3158 file_position=my_pos_cube, &
3159 log_filename=.false., &
3160 mpi_io=mpi_io, &
3161 fout=mpi_filename, &
3162 openpmd_basename="dft-electron-density", &
3163 openpmd_unit_dimension=openpmd_unit_dimension_density, &
3164 openpmd_unit_si=openpmd_unit_si_density, &
3165 sim_time=qs_env%sim_time)
3166 IF (output_unit > 0) THEN
3167 IF (.NOT. mpi_io .AND. e_density_section%grid_output == grid_output_cubes) THEN
3168 INQUIRE (unit=unit_nr, name=filename)
3169 ELSE
3170 filename = mpi_filename
3171 END IF
3172 CALL print_density_output_message(output_unit, "The electron density", &
3173 e_density_section, filename)
3174 WRITE (unit=output_unit, fmt="(/,(T2,A,F20.10))") &
3175 "Soft electronic charge (R-space) :", rho_soft, &
3176 "Hard electronic charge (R-space) :", rho_hard, &
3177 "Total electronic charge (R-space):", rho_total_rspace
3178 END IF
3179 CALL e_density_section%write_pw(rho_elec_rspace, unit_nr, "ELECTRON DENSITY", &
3180 particles=particles, zeff=zcharge, stride=section_get_ivals(dft_section, e_density_section%concat_to_relative("%STRIDE")), &
3181 mpi_io=mpi_io)
3182 CALL e_density_section%print_key_finished_output(unit_nr, logger, input, &
3183 e_density_section%absolute_section_key, mpi_io=mpi_io)
3184
3185 !------------
3186 IF (dft_control%nspins > 1) THEN
3187 DO iat = 1, natom
3188 my_q0(iat) = (rho0_mpole%mp_rho(iat)%Q0(1) - rho0_mpole%mp_rho(iat)%Q0(2))*norm_factor
3189 END DO
3190 CALL pw_zero(rho_elec_rspace)
3191 CALL calculate_rho_resp_all(rho_elec_rspace, coeff=my_q0, natom=natom, eta=rho0_mpole%zet0_h, qs_env=qs_env)
3192 rho_hard = pw_integrate_function(rho_elec_rspace, isign=-1)
3193
3194 CALL pw_axpy(rho_r(1), rho_elec_rspace)
3195 CALL pw_axpy(rho_r(2), rho_elec_rspace, alpha=-1.0_dp)
3196 rho_soft = pw_integrate_function(rho_r(1), isign=-1) &
3197 - pw_integrate_function(rho_r(2), isign=-1)
3198
3199 rho_total_rspace = rho_soft + rho_hard
3200
3201 filename = "SPIN_DENSITY"
3202 mpi_io = .true.
3203 unit_nr = e_density_section%print_key_unit_nr( &
3204 logger, &
3205 input, &
3206 e_density_section%absolute_section_key, &
3207 extension=".cube", &
3208 middle_name=trim(filename), &
3209 file_position=my_pos_cube, &
3210 log_filename=.false., &
3211 mpi_io=mpi_io, &
3212 fout=mpi_filename, &
3213 openpmd_basename="dft-spin-density", &
3214 openpmd_unit_dimension=openpmd_unit_dimension_density, &
3215 openpmd_unit_si=openpmd_unit_si_density, &
3216 sim_time=qs_env%sim_time)
3217 IF (output_unit > 0) THEN
3218 IF (.NOT. mpi_io .AND. e_density_section%grid_output == grid_output_cubes) THEN
3219 INQUIRE (unit=unit_nr, name=filename)
3220 ELSE
3221 filename = mpi_filename
3222 END IF
3223 CALL print_density_output_message(output_unit, "The spin density", &
3224 e_density_section, filename)
3225 WRITE (unit=output_unit, fmt="(/,(T2,A,F20.10))") &
3226 "Soft part of the spin density :", rho_soft, &
3227 "Hard part of the spin density :", rho_hard, &
3228 "Total spin density (R-space) :", rho_total_rspace
3229 END IF
3230 CALL e_density_section%write_pw(rho_elec_rspace, unit_nr, "SPIN DENSITY", &
3231 particles=particles, zeff=zcharge, &
3232 stride=section_get_ivals(dft_section, e_density_section%concat_to_relative("%STRIDE")), mpi_io=mpi_io)
3233 CALL e_density_section%print_key_finished_output(unit_nr, logger, input, &
3234 e_density_section%absolute_section_key, mpi_io=mpi_io)
3235 END IF ! nspins
3236 CALL auxbas_pw_pool%give_back_pw(rho_elec_rspace)
3237 DEALLOCATE (my_q0)
3238 END IF ! print_density
3239 END IF ! print key
3240
3241 IF (btest(cp_print_key_should_output(logger%iter_info, &
3242 dft_section, "PRINT%ENERGY_WINDOWS"), cp_p_file) .AND. .NOT. do_kpoints) THEN
3243 CALL energy_windows(qs_env)
3244 END IF
3245
3246 ! Print the hartree potential
3247 IF (btest(cp_print_key_should_output(logger%iter_info, input, &
3248 "DFT%PRINT%V_HARTREE_CUBE"), cp_p_file)) THEN
3249
3250 CALL get_qs_env(qs_env=qs_env, &
3251 pw_env=pw_env, &
3252 v_hartree_rspace=v_hartree_rspace)
3253 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
3254 CALL auxbas_pw_pool%create_pw(aux_r)
3255
3256 append_cube = section_get_lval(input, "DFT%PRINT%V_HARTREE_CUBE%APPEND")
3257 my_pos_cube = "REWIND"
3258 IF (append_cube) THEN
3259 my_pos_cube = "APPEND"
3260 END IF
3261 mpi_io = .true.
3262 CALL get_qs_env(qs_env=qs_env, pw_env=pw_env)
3263 CALL pw_env_get(pw_env)
3264 unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%V_HARTREE_CUBE", &
3265 extension=".cube", middle_name="v_hartree", file_position=my_pos_cube, mpi_io=mpi_io)
3266 udvol = 1.0_dp/v_hartree_rspace%pw_grid%dvol
3267
3268 CALL pw_copy(v_hartree_rspace, aux_r)
3269 CALL pw_scale(aux_r, udvol)
3270
3271 CALL cp_pw_to_cube(aux_r, unit_nr, "HARTREE POTENTIAL", particles=particles, zeff=zcharge, &
3272 stride=section_get_ivals(dft_section, "PRINT%V_HARTREE_CUBE%STRIDE"), &
3273 max_file_size_mb=section_get_rval(dft_section, "PRINT%V_HARTREE_CUBE%MAX_FILE_SIZE_MB"), &
3274 mpi_io=mpi_io)
3275 CALL cp_print_key_finished_output(unit_nr, logger, input, &
3276 "DFT%PRINT%V_HARTREE_CUBE", mpi_io=mpi_io)
3277
3278 CALL auxbas_pw_pool%give_back_pw(aux_r)
3279 END IF
3280
3281 ! Print the external potential
3282 IF (btest(cp_print_key_should_output(logger%iter_info, input, &
3283 "DFT%PRINT%EXTERNAL_POTENTIAL_CUBE"), cp_p_file)) THEN
3284 IF (dft_control%apply_external_potential) THEN
3285 CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, vee=vee)
3286 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
3287 CALL auxbas_pw_pool%create_pw(aux_r)
3288
3289 append_cube = section_get_lval(input, "DFT%PRINT%EXTERNAL_POTENTIAL_CUBE%APPEND")
3290 my_pos_cube = "REWIND"
3291 IF (append_cube) THEN
3292 my_pos_cube = "APPEND"
3293 END IF
3294 mpi_io = .true.
3295 CALL pw_env_get(pw_env)
3296 unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%EXTERNAL_POTENTIAL_CUBE", &
3297 extension=".cube", middle_name="ext_pot", file_position=my_pos_cube, mpi_io=mpi_io)
3298
3299 CALL pw_copy(vee, aux_r)
3300
3301 CALL cp_pw_to_cube(aux_r, unit_nr, "EXTERNAL POTENTIAL", particles=particles, zeff=zcharge, &
3302 stride=section_get_ivals(dft_section, "PRINT%EXTERNAL_POTENTIAL_CUBE%STRIDE"), &
3303 max_file_size_mb=section_get_rval(dft_section, "PRINT%EXTERNAL_POTENTIAL_CUBE%MAX_FILE_SIZE_MB"), &
3304 mpi_io=mpi_io)
3305 CALL cp_print_key_finished_output(unit_nr, logger, input, &
3306 "DFT%PRINT%EXTERNAL_POTENTIAL_CUBE", mpi_io=mpi_io)
3307
3308 CALL auxbas_pw_pool%give_back_pw(aux_r)
3309 END IF
3310 END IF
3311
3312 ! Print the Electrical Field Components
3313 IF (btest(cp_print_key_should_output(logger%iter_info, input, &
3314 "DFT%PRINT%EFIELD_CUBE"), cp_p_file)) THEN
3315
3316 CALL get_qs_env(qs_env=qs_env, pw_env=pw_env)
3317 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
3318 CALL auxbas_pw_pool%create_pw(aux_r)
3319 CALL auxbas_pw_pool%create_pw(aux_g)
3320
3321 append_cube = section_get_lval(input, "DFT%PRINT%EFIELD_CUBE%APPEND")
3322 my_pos_cube = "REWIND"
3323 IF (append_cube) THEN
3324 my_pos_cube = "APPEND"
3325 END IF
3326 CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, &
3327 v_hartree_rspace=v_hartree_rspace)
3328 CALL pw_env_get(pw_env)
3329 udvol = 1.0_dp/v_hartree_rspace%pw_grid%dvol
3330 DO id = 1, 3
3331 mpi_io = .true.
3332 unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%EFIELD_CUBE", &
3333 extension=".cube", middle_name="efield_"//cdir(id), file_position=my_pos_cube, &
3334 mpi_io=mpi_io)
3335
3336 CALL pw_transfer(v_hartree_rspace, aux_g)
3337 nd = 0
3338 nd(id) = 1
3339 CALL pw_derive(aux_g, nd)
3340 CALL pw_transfer(aux_g, aux_r)
3341 CALL pw_scale(aux_r, udvol)
3342
3343 CALL cp_pw_to_cube(aux_r, unit_nr, "ELECTRIC FIELD", particles=particles, zeff=zcharge, &
3344 stride=section_get_ivals(dft_section, "PRINT%EFIELD_CUBE%STRIDE"), &
3345 max_file_size_mb=section_get_rval(dft_section, "PRINT%EFIELD_CUBE%MAX_FILE_SIZE_MB"), &
3346 mpi_io=mpi_io)
3347 CALL cp_print_key_finished_output(unit_nr, logger, input, &
3348 "DFT%PRINT%EFIELD_CUBE", mpi_io=mpi_io)
3349 END DO
3350
3351 CALL auxbas_pw_pool%give_back_pw(aux_r)
3352 CALL auxbas_pw_pool%give_back_pw(aux_g)
3353 END IF
3354
3355 ! Write cube files from the local energy
3356 CALL qs_scf_post_local_energy(input, logger, qs_env)
3357
3358 ! Write cube files from the local stress tensor
3359 CALL qs_scf_post_local_stress(input, logger, qs_env)
3360
3361 ! Write cube files from the implicit Poisson solver
3362 CALL qs_scf_post_ps_implicit(input, logger, qs_env)
3363
3364 ! post SCF finite-volume Kubo transport
3365 CALL qs_scf_post_kubo_transport(qs_env)
3366
3367 CALL qs_scf_post_localizer(qs_env)
3368 CALL qs_scf_post_quadratic(qs_env)
3369
3370 ! post SCF Transport
3371 CALL qs_scf_post_transport(qs_env)
3372
3373 CALL section_vals_val_get(input, "DFT%PRINT%AO_MATRICES%OMIT_HEADERS", l_val=omit_headers)
3374 ! Write the density matrices
3375 IF (btest(cp_print_key_should_output(logger%iter_info, input, &
3376 "DFT%PRINT%AO_MATRICES/DENSITY"), cp_p_file)) THEN
3377 iw = cp_print_key_unit_nr(logger, input, "DFT%PRINT%AO_MATRICES/DENSITY", &
3378 extension=".Log")
3379 CALL section_vals_val_get(input, "DFT%PRINT%AO_MATRICES%NDIGITS", i_val=after)
3380 CALL qs_rho_get(rho, rho_ao_kp=rho_ao)
3381 after = min(max(after, 1), 16)
3382 DO ispin = 1, dft_control%nspins
3383 DO img = 1, dft_control%nimages
3384 CALL cp_dbcsr_write_sparse_matrix(rho_ao(ispin, img)%matrix, 4, after, qs_env, &
3385 para_env, output_unit=iw, omit_headers=omit_headers)
3386 END DO
3387 END DO
3388 CALL cp_print_key_finished_output(iw, logger, input, &
3389 "DFT%PRINT%AO_MATRICES/DENSITY")
3390 END IF
3391
3392 ! Write the Kohn-Sham matrices
3393 write_ks = btest(cp_print_key_should_output(logger%iter_info, input, &
3394 "DFT%PRINT%AO_MATRICES/KOHN_SHAM_MATRIX"), cp_p_file)
3395 write_xc = btest(cp_print_key_should_output(logger%iter_info, input, &
3396 "DFT%PRINT%AO_MATRICES/MATRIX_VXC"), cp_p_file)
3397 ! we need to update stuff before writing, potentially computing the matrix_vxc
3398 IF (write_ks .OR. write_xc) THEN
3399 IF (write_xc) qs_env%requires_matrix_vxc = .true.
3400 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.true.)
3401 CALL qs_ks_update_qs_env(qs_env, calculate_forces=.false., &
3402 just_energy=.false.)
3403 IF (write_xc) qs_env%requires_matrix_vxc = .false.
3404 END IF
3405
3406 ! Write the Kohn-Sham matrices
3407 IF (write_ks) THEN
3408 iw = cp_print_key_unit_nr(logger, input, "DFT%PRINT%AO_MATRICES/KOHN_SHAM_MATRIX", &
3409 extension=".Log")
3410 CALL get_qs_env(qs_env=qs_env, matrix_ks_kp=ks_rmpv)
3411 CALL section_vals_val_get(input, "DFT%PRINT%AO_MATRICES%NDIGITS", i_val=after)
3412 after = min(max(after, 1), 16)
3413 DO ispin = 1, dft_control%nspins
3414 DO img = 1, dft_control%nimages
3415 CALL cp_dbcsr_write_sparse_matrix(ks_rmpv(ispin, img)%matrix, 4, after, qs_env, &
3416 para_env, output_unit=iw, omit_headers=omit_headers)
3417 END DO
3418 END DO
3419 CALL cp_print_key_finished_output(iw, logger, input, &
3420 "DFT%PRINT%AO_MATRICES/KOHN_SHAM_MATRIX")
3421 END IF
3422
3423 ! write csr matrices
3424 ! matrices in terms of the PAO basis will be taken care of in pao_post_scf.
3425 IF (.NOT. dft_control%qs_control%pao) THEN
3426 CALL write_ks_matrix_csr(qs_env, input)
3427 CALL write_s_matrix_csr(qs_env, input)
3428 CALL write_hcore_matrix_csr(qs_env, input)
3429 CALL write_p_matrix_csr(qs_env, input)
3430 END IF
3431
3432 ! write adjacency matrix
3433 CALL write_adjacency_matrix(qs_env, input)
3434
3435 ! Write the xc matrix
3436 IF (write_xc) THEN
3437 CALL get_qs_env(qs_env=qs_env, matrix_vxc_kp=matrix_vxc)
3438 cpassert(ASSOCIATED(matrix_vxc))
3439 iw = cp_print_key_unit_nr(logger, input, "DFT%PRINT%AO_MATRICES/MATRIX_VXC", &
3440 extension=".Log")
3441 CALL section_vals_val_get(input, "DFT%PRINT%AO_MATRICES%NDIGITS", i_val=after)
3442 after = min(max(after, 1), 16)
3443 DO ispin = 1, dft_control%nspins
3444 DO img = 1, dft_control%nimages
3445 CALL cp_dbcsr_write_sparse_matrix(matrix_vxc(ispin, img)%matrix, 4, after, qs_env, &
3446 para_env, output_unit=iw, omit_headers=omit_headers)
3447 END DO
3448 END DO
3449 CALL cp_print_key_finished_output(iw, logger, input, &
3450 "DFT%PRINT%AO_MATRICES/MATRIX_VXC")
3451 END IF
3452
3453 ! Write the [H,r] commutator matrices
3454 IF (btest(cp_print_key_should_output(logger%iter_info, input, &
3455 "DFT%PRINT%AO_MATRICES/COMMUTATOR_HR"), cp_p_file)) THEN
3456 iw = cp_print_key_unit_nr(logger, input, "DFT%PRINT%AO_MATRICES/COMMUTATOR_HR", &
3457 extension=".Log")
3458 CALL section_vals_val_get(input, "DFT%PRINT%AO_MATRICES%NDIGITS", i_val=after)
3459 NULLIFY (matrix_hr)
3460 CALL dbcsr_allocate_matrix_set(matrix_hr, 3)
3461 DO img = 1, 3
3462 ALLOCATE (matrix_hr(img)%matrix)
3463 CALL dbcsr_create(matrix_hr(img)%matrix, template=matrix_s(1, 1)%matrix, &
3464 name="COMMUTATOR", matrix_type=dbcsr_type_antisymmetric)
3465 CALL cp_dbcsr_alloc_block_from_nbl(matrix_hr(img)%matrix, sab_orb)
3466 CALL dbcsr_set(matrix_hr(img)%matrix, 0._dp)
3467 END DO
3468
3469 CALL build_com_mom_nl(qs_kind_set, sab_orb, sap_ppnl, dft_control%qs_control%eps_ppnl, &
3470 particle_set, cell, matrix_rv=matrix_hr)
3471 CALL build_lin_mom_matrix(qs_env, matrix_hr)
3472 DO img = 1, 3
3473 CALL dbcsr_scale(matrix_hr(img)%matrix, alpha_scalar=-1._dp)
3474 checksum_hr(img) = dbcsr_checksum(matrix_hr(img)%matrix)
3475 END DO
3476 IF (output_unit > 0) THEN
3477 WRITE (output_unit, '(T2,A,E23.16)') 'COMMUTATOR_HR| CheckSum X =', checksum_hr(1)
3478 WRITE (output_unit, '(T2,A,E23.16)') 'COMMUTATOR_HR| CheckSum Y =', checksum_hr(2)
3479 WRITE (output_unit, '(T2,A,E23.16)') 'COMMUTATOR_HR| CheckSum Z =', checksum_hr(3)
3480 END IF
3481 after = min(max(after, 1), 16)
3482 DO img = 1, 3
3483 CALL cp_dbcsr_write_sparse_matrix(matrix_hr(img)%matrix, 4, after, qs_env, &
3484 para_env, output_unit=iw, omit_headers=omit_headers)
3485 END DO
3486 CALL dbcsr_deallocate_matrix_set(matrix_hr)
3487 CALL cp_print_key_finished_output(iw, logger, input, &
3488 "DFT%PRINT%AO_MATRICES/COMMUTATOR_HR")
3489 END IF
3490
3491 ! Compute the Mulliken charges
3492 print_key => section_vals_get_subs_vals(input, "DFT%PRINT%MULLIKEN")
3493 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
3494 unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%MULLIKEN", extension=".mulliken", log_filename=.false.)
3495 print_level = 1
3496 CALL section_vals_val_get(print_key, "PRINT_GOP", l_val=print_it)
3497 IF (print_it) print_level = 2
3498 CALL section_vals_val_get(print_key, "PRINT_ALL", l_val=print_it)
3499 IF (print_it) print_level = 3
3500 CALL mulliken_population_analysis(qs_env, unit_nr, print_level)
3501 CALL cp_print_key_finished_output(unit_nr, logger, input, "DFT%PRINT%MULLIKEN")
3502 END IF
3503
3504 ! Compute the Hirshfeld charges
3505 print_key => section_vals_get_subs_vals(input, "DFT%PRINT%HIRSHFELD")
3506 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
3507 ! we check if real space density is available
3508 NULLIFY (rho)
3509 CALL get_qs_env(qs_env=qs_env, rho=rho)
3510 CALL qs_rho_get(rho, rho_r_valid=rho_r_valid)
3511 IF (rho_r_valid) THEN
3512 unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%HIRSHFELD", extension=".hirshfeld", log_filename=.false.)
3513 CALL hirshfeld_charges(qs_env, print_key, unit_nr)
3514 CALL cp_print_key_finished_output(unit_nr, logger, input, "DFT%PRINT%HIRSHFELD")
3515 END IF
3516 END IF
3517
3518 ! Compute EEQ charges
3519 print_key => section_vals_get_subs_vals(input, "DFT%PRINT%EEQ_CHARGES")
3520 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
3521 unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%EEQ_CHARGES", extension=".eeq", log_filename=.false.)
3522 print_level = 1
3523 CALL eeq_print(qs_env, unit_nr, print_level, ext=.false.)
3524 CALL cp_print_key_finished_output(unit_nr, logger, input, "DFT%PRINT%MULLIKEN")
3525 END IF
3526
3527 ! Do a Voronoi Integration or write a compressed BQB File
3528 print_key_voro => section_vals_get_subs_vals(input, "DFT%PRINT%VORONOI")
3529 print_key_bqb => section_vals_get_subs_vals(input, "DFT%PRINT%E_DENSITY_BQB")
3530 IF (btest(cp_print_key_should_output(logger%iter_info, print_key_voro), cp_p_file)) THEN
3531 should_print_voro = 1
3532 ELSE
3533 should_print_voro = 0
3534 END IF
3535 IF (btest(cp_print_key_should_output(logger%iter_info, print_key_bqb), cp_p_file)) THEN
3536 should_print_bqb = 1
3537 ELSE
3538 should_print_bqb = 0
3539 END IF
3540 IF ((should_print_voro /= 0) .OR. (should_print_bqb /= 0)) THEN
3541
3542 ! we check if real space density is available
3543 NULLIFY (rho)
3544 CALL get_qs_env(qs_env=qs_env, rho=rho)
3545 CALL qs_rho_get(rho, rho_r_valid=rho_r_valid)
3546 IF (rho_r_valid) THEN
3547
3548 IF (dft_control%nspins > 1) THEN
3549 CALL get_qs_env(qs_env=qs_env, &
3550 pw_env=pw_env)
3551 CALL pw_env_get(pw_env=pw_env, &
3552 auxbas_pw_pool=auxbas_pw_pool, &
3553 pw_pools=pw_pools)
3554 NULLIFY (mb_rho)
3555 ALLOCATE (mb_rho)
3556 CALL auxbas_pw_pool%create_pw(pw=mb_rho)
3557 CALL pw_copy(rho_r(1), mb_rho)
3558 CALL pw_axpy(rho_r(2), mb_rho)
3559 !CALL voronoi_analysis(qs_env, rho_elec_rspace, print_key, unit_nr)
3560 ELSE
3561 mb_rho => rho_r(1)
3562 !CALL voronoi_analysis( qs_env, rho_r(1), print_key, unit_nr )
3563 END IF ! nspins
3564
3565 IF (should_print_voro /= 0) THEN
3566 CALL section_vals_val_get(print_key_voro, "OUTPUT_TEXT", l_val=voro_print_txt)
3567 IF (voro_print_txt) THEN
3568 append_voro = section_get_lval(input, "DFT%PRINT%VORONOI%APPEND")
3569 my_pos_voro = "REWIND"
3570 IF (append_voro) THEN
3571 my_pos_voro = "APPEND"
3572 END IF
3573 unit_nr_voro = cp_print_key_unit_nr(logger, input, "DFT%PRINT%VORONOI", extension=".voronoi", &
3574 file_position=my_pos_voro, log_filename=.false.)
3575 ELSE
3576 unit_nr_voro = 0
3577 END IF
3578 ELSE
3579 unit_nr_voro = 0
3580 END IF
3581
3582 CALL entry_voronoi_or_bqb(should_print_voro, should_print_bqb, print_key_voro, print_key_bqb, &
3583 unit_nr_voro, qs_env, mb_rho)
3584
3585 IF (dft_control%nspins > 1) THEN
3586 CALL auxbas_pw_pool%give_back_pw(mb_rho)
3587 DEALLOCATE (mb_rho)
3588 END IF
3589
3590 IF (unit_nr_voro > 0) THEN
3591 CALL cp_print_key_finished_output(unit_nr_voro, logger, input, "DFT%PRINT%VORONOI")
3592 END IF
3593
3594 END IF
3595 END IF
3596
3597 ! MAO analysis
3598 print_key => section_vals_get_subs_vals(input, "DFT%PRINT%MAO_ANALYSIS")
3599 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
3600 unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%MAO_ANALYSIS", extension=".mao", log_filename=.false.)
3601 CALL mao_analysis(qs_env, print_key, unit_nr)
3602 CALL cp_print_key_finished_output(unit_nr, logger, input, "DFT%PRINT%MAO_ANALYSIS")
3603 END IF
3604
3605 ! MINBAS analysis
3606 print_key => section_vals_get_subs_vals(input, "DFT%PRINT%MINBAS_ANALYSIS")
3607 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
3608 unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%MINBAS_ANALYSIS", extension=".mao", log_filename=.false.)
3609 CALL minbas_analysis(qs_env, print_key, unit_nr)
3610 CALL cp_print_key_finished_output(unit_nr, logger, input, "DFT%PRINT%MINBAS_ANALYSIS")
3611 END IF
3612
3613 ! IAO analysis
3614 print_key => section_vals_get_subs_vals(input, "DFT%PRINT%IAO_ANALYSIS")
3615 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
3616 unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%IAO_ANALYSIS", extension=".iao", log_filename=.false.)
3617 CALL iao_read_input(iao_env, print_key, cell)
3618 IF (particle_set(1)%fragment_index /= 0) iao_env%do_fragments = .true.
3619 IF (iao_env%do_iao) THEN
3620 CALL iao_wfn_analysis(qs_env, iao_env, unit_nr)
3621 END IF
3622 CALL cp_print_key_finished_output(unit_nr, logger, input, "DFT%PRINT%IAO_ANALYSIS")
3623 END IF
3624
3625 ! Energy Decomposition Analysis
3626 print_key => section_vals_get_subs_vals(input, "DFT%PRINT%ENERGY_DECOMPOSITION_ANALYSIS")
3627 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
3628 unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%ENERGY_DECOMPOSITION_ANALYSIS", &
3629 extension=".mao", log_filename=.false.)
3630 CALL edmf_analysis(qs_env, print_key, unit_nr)
3631 CALL cp_print_key_finished_output(unit_nr, logger, input, "DFT%PRINT%ENERGY_DECOMPOSITION_ANALYSIS")
3632 END IF
3633
3634 ! Print the density in the RI-HFX basis
3635 hfx_section => section_vals_get_subs_vals(input, "DFT%XC%HF")
3636 CALL section_vals_get(hfx_section, explicit=do_hfx)
3637 CALL section_vals_get(hfx_section, n_repetition=n_rep_hf)
3638 IF (do_hfx) THEN
3639 DO i = 1, n_rep_hf
3640 IF (qs_env%x_data(i, 1)%do_hfx_ri) CALL print_ri_hfx(qs_env%x_data(i, 1)%ri_data, qs_env)
3641 END DO
3642 END IF
3643
3644 DEALLOCATE (zcharge)
3645
3646 CALL timestop(handle)
3647
3648 END SUBROUTINE write_mo_free_results
3649
3650! **************************************************************************************************
3651!> \brief Calculates Hirshfeld charges
3652!> \param qs_env the qs_env where to calculate the charges
3653!> \param input_section the input section for Hirshfeld charges
3654!> \param unit_nr the output unit number
3655! **************************************************************************************************
3656 SUBROUTINE hirshfeld_charges(qs_env, input_section, unit_nr)
3657 TYPE(qs_environment_type), POINTER :: qs_env
3658 TYPE(section_vals_type), POINTER :: input_section
3659 INTEGER, INTENT(IN) :: unit_nr
3660
3661 INTEGER :: i, iat, ikind, natom, nkind, nspin, &
3662 radius_type, refc, shapef
3663 INTEGER, DIMENSION(:), POINTER :: atom_list
3664 LOGICAL :: do_radius, do_sc, paw_atom
3665 REAL(kind=dp) :: zeff
3666 REAL(kind=dp), DIMENSION(:), POINTER :: radii
3667 REAL(kind=dp), DIMENSION(:, :), POINTER :: charges
3668 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
3669 TYPE(atomic_kind_type), POINTER :: atomic_kind
3670 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_p, matrix_s
3671 TYPE(dft_control_type), POINTER :: dft_control
3672 TYPE(hirshfeld_type), POINTER :: hirshfeld_env
3673 TYPE(mp_para_env_type), POINTER :: para_env
3674 TYPE(mpole_rho_atom), DIMENSION(:), POINTER :: mp_rho
3675 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
3676 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
3677 TYPE(qs_rho_type), POINTER :: rho
3678 TYPE(rho0_mpole_type), POINTER :: rho0_mpole
3679
3680 NULLIFY (hirshfeld_env)
3681 NULLIFY (radii)
3682 CALL create_hirshfeld_type(hirshfeld_env)
3683 !
3684 CALL get_qs_env(qs_env, nkind=nkind, natom=natom)
3685 ALLOCATE (hirshfeld_env%charges(natom))
3686 ! input options
3687 CALL section_vals_val_get(input_section, "SELF_CONSISTENT", l_val=do_sc)
3688 CALL section_vals_val_get(input_section, "USER_RADIUS", l_val=do_radius)
3689 CALL section_vals_val_get(input_section, "SHAPE_FUNCTION", i_val=shapef)
3690 CALL section_vals_val_get(input_section, "REFERENCE_CHARGE", i_val=refc)
3691 IF (do_radius) THEN
3692 radius_type = radius_user
3693 CALL section_vals_val_get(input_section, "ATOMIC_RADII", r_vals=radii)
3694 IF (.NOT. SIZE(radii) == nkind) THEN
3695 CALL cp_abort(__location__, &
3696 "Length of keyword HIRSHFELD\ATOMIC_RADII does not "// &
3697 "match number of atomic kinds in the input coordinate file.")
3698 END IF
3699 ELSE
3700 radius_type = radius_covalent
3701 END IF
3702 CALL set_hirshfeld_info(hirshfeld_env, shape_function_type=shapef, &
3703 iterative=do_sc, ref_charge=refc, &
3704 radius_type=radius_type)
3705 ! shape function
3706 CALL get_qs_env(qs_env, qs_kind_set=qs_kind_set, atomic_kind_set=atomic_kind_set)
3707 CALL create_shape_function(hirshfeld_env, qs_kind_set, atomic_kind_set, &
3708 radii_list=radii)
3709 ! reference charges
3710 CALL get_qs_env(qs_env, rho=rho)
3711 CALL qs_rho_get(rho, rho_ao_kp=matrix_p)
3712 nspin = SIZE(matrix_p, 1)
3713 ALLOCATE (charges(natom, nspin))
3714 SELECT CASE (refc)
3715 CASE (ref_charge_atomic)
3716 DO ikind = 1, nkind
3717 CALL get_qs_kind(qs_kind_set(ikind), zeff=zeff)
3718 atomic_kind => atomic_kind_set(ikind)
3719 CALL get_atomic_kind(atomic_kind, atom_list=atom_list)
3720 DO iat = 1, SIZE(atom_list)
3721 i = atom_list(iat)
3722 hirshfeld_env%charges(i) = zeff
3723 END DO
3724 END DO
3725 CASE (ref_charge_mulliken)
3726 CALL get_qs_env(qs_env, matrix_s_kp=matrix_s, para_env=para_env)
3727 CALL mulliken_charges(matrix_p, matrix_s, para_env, charges)
3728 DO iat = 1, natom
3729 hirshfeld_env%charges(iat) = sum(charges(iat, :))
3730 END DO
3731 CASE DEFAULT
3732 cpabort("Unknown type of reference charge for Hirshfeld partitioning.")
3733 END SELECT
3734 !
3735 charges = 0.0_dp
3736 IF (hirshfeld_env%iterative) THEN
3737 ! Hirshfeld-I charges
3738 CALL comp_hirshfeld_i_charges(qs_env, hirshfeld_env, charges, unit_nr)
3739 ELSE
3740 ! Hirshfeld charges
3741 CALL comp_hirshfeld_charges(qs_env, hirshfeld_env, charges)
3742 END IF
3743 CALL get_qs_env(qs_env, particle_set=particle_set, dft_control=dft_control)
3744 IF (dft_control%qs_control%gapw) THEN
3745 ! GAPW: add core charges (rho_hard - rho_soft)
3746 CALL get_qs_env(qs_env, rho0_mpole=rho0_mpole)
3747 CALL get_rho0_mpole(rho0_mpole, mp_rho=mp_rho)
3748 DO iat = 1, natom
3749 atomic_kind => particle_set(iat)%atomic_kind
3750 CALL get_atomic_kind(atomic_kind, kind_number=ikind)
3751 CALL get_qs_kind(qs_kind_set(ikind), paw_atom=paw_atom)
3752 IF (paw_atom) THEN
3753 charges(iat, 1:nspin) = charges(iat, 1:nspin) + mp_rho(iat)%q0(1:nspin)
3754 END IF
3755 END DO
3756 END IF
3757 !
3758 IF (unit_nr > 0) THEN
3759 CALL write_hirshfeld_charges(charges, hirshfeld_env, particle_set, &
3760 qs_kind_set, unit_nr)
3761 END IF
3762 ! Save the charges to the results under the tag [HIRSHFELD-CHARGES]
3763 CALL save_hirshfeld_charges(charges, particle_set, qs_kind_set, qs_env)
3764 !
3765 CALL release_hirshfeld_type(hirshfeld_env)
3766 DEALLOCATE (charges)
3767
3768 END SUBROUTINE hirshfeld_charges
3769
3770! **************************************************************************************************
3771!> \brief ...
3772!> \param ca ...
3773!> \param a ...
3774!> \param cb ...
3775!> \param b ...
3776!> \param l ...
3777! **************************************************************************************************
3778 SUBROUTINE project_function_a(ca, a, cb, b, l)
3779 ! project function cb on ca
3780 REAL(kind=dp), DIMENSION(:), INTENT(OUT) :: ca
3781 REAL(kind=dp), DIMENSION(:), INTENT(IN) :: a, cb, b
3782 INTEGER, INTENT(IN) :: l
3783
3784 INTEGER :: info, n
3785 INTEGER, ALLOCATABLE, DIMENSION(:) :: ipiv
3786 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: smat, tmat, v
3787
3788 n = SIZE(ca)
3789 ALLOCATE (smat(n, n), tmat(n, n), v(n, 1), ipiv(n))
3790
3791 CALL sg_overlap(smat, l, a, a)
3792 CALL sg_overlap(tmat, l, a, b)
3793 v(:, 1) = matmul(tmat, cb)
3794 CALL dgesv(n, 1, smat, n, ipiv, v, n, info)
3795 cpassert(info == 0)
3796 ca(:) = v(:, 1)
3797
3798 DEALLOCATE (smat, tmat, v, ipiv)
3799
3800 END SUBROUTINE project_function_a
3801
3802! **************************************************************************************************
3803!> \brief ...
3804!> \param ca ...
3805!> \param a ...
3806!> \param bfun ...
3807!> \param grid_atom ...
3808!> \param l ...
3809! **************************************************************************************************
3810 SUBROUTINE project_function_b(ca, a, bfun, grid_atom, l)
3811 ! project function f on ca
3812 REAL(kind=dp), DIMENSION(:), INTENT(OUT) :: ca
3813 REAL(kind=dp), DIMENSION(:), INTENT(IN) :: a, bfun
3814 TYPE(grid_atom_type), POINTER :: grid_atom
3815 INTEGER, INTENT(IN) :: l
3816
3817 INTEGER :: i, info, n, nr
3818 INTEGER, ALLOCATABLE, DIMENSION(:) :: ipiv
3819 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: afun
3820 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: smat, v
3821
3822 n = SIZE(ca)
3823 nr = grid_atom%nr
3824 ALLOCATE (smat(n, n), v(n, 1), ipiv(n), afun(nr))
3825
3826 CALL sg_overlap(smat, l, a, a)
3827 DO i = 1, n
3828 afun(:) = grid_atom%rad(:)**l*exp(-a(i)*grid_atom%rad2(:))
3829 v(i, 1) = sum(afun(:)*bfun(:)*grid_atom%wr(:))
3830 END DO
3831 CALL dgesv(n, 1, smat, n, ipiv, v, n, info)
3832 cpassert(info == 0)
3833 ca(:) = v(:, 1)
3834
3835 DEALLOCATE (smat, v, ipiv, afun)
3836
3837 END SUBROUTINE project_function_b
3838
3839! **************************************************************************************************
3840!> \brief Performs printing of cube files from local energy
3841!> \param input input
3842!> \param logger the logger
3843!> \param qs_env the qs_env in which the qs_env lives
3844!> \par History
3845!> 07.2019 created
3846!> \author JGH
3847! **************************************************************************************************
3848 SUBROUTINE qs_scf_post_local_energy(input, logger, qs_env)
3849 TYPE(section_vals_type), POINTER :: input
3850 TYPE(cp_logger_type), POINTER :: logger
3851 TYPE(qs_environment_type), POINTER :: qs_env
3852
3853 CHARACTER(len=*), PARAMETER :: routinen = 'qs_scf_post_local_energy'
3854
3855 CHARACTER(LEN=default_path_length) :: filename, my_pos_cube
3856 INTEGER :: handle, io_unit, natom, unit_nr
3857 LOGICAL :: append_cube, gapw, gapw_xc, mpi_io
3858 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: zcharge
3859 TYPE(dft_control_type), POINTER :: dft_control
3860 TYPE(particle_list_type), POINTER :: particles
3861 TYPE(pw_env_type), POINTER :: pw_env
3862 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
3863 TYPE(pw_r3d_rs_type) :: eden
3864 TYPE(qs_subsys_type), POINTER :: subsys
3865 TYPE(section_vals_type), POINTER :: dft_section
3866
3867 CALL timeset(routinen, handle)
3868 io_unit = cp_logger_get_default_io_unit(logger)
3869 IF (btest(cp_print_key_should_output(logger%iter_info, input, &
3870 "DFT%PRINT%LOCAL_ENERGY_CUBE"), cp_p_file)) THEN
3871 dft_section => section_vals_get_subs_vals(input, "DFT")
3872 CALL get_qs_env(qs_env=qs_env, dft_control=dft_control, natom=natom)
3873 gapw = dft_control%qs_control%gapw
3874 gapw_xc = dft_control%qs_control%gapw_xc
3875 CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, subsys=subsys)
3876 CALL qs_subsys_get(subsys, particles=particles)
3877 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
3878 CALL auxbas_pw_pool%create_pw(eden)
3879 !
3880 CALL qs_local_energy(qs_env, eden)
3881 CALL get_effective_core_charges(qs_env, zcharge)
3882 !
3883 append_cube = section_get_lval(input, "DFT%PRINT%LOCAL_ENERGY_CUBE%APPEND")
3884 IF (append_cube) THEN
3885 my_pos_cube = "APPEND"
3886 ELSE
3887 my_pos_cube = "REWIND"
3888 END IF
3889 mpi_io = .true.
3890 unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%LOCAL_ENERGY_CUBE", &
3891 extension=".cube", middle_name="local_energy", &
3892 file_position=my_pos_cube, mpi_io=mpi_io)
3893 CALL cp_pw_to_cube(eden, unit_nr, "LOCAL ENERGY", particles=particles, zeff=zcharge, &
3894 stride=section_get_ivals(dft_section, "PRINT%LOCAL_ENERGY_CUBE%STRIDE"), &
3895 max_file_size_mb=section_get_rval(dft_section, "PRINT%LOCAL_ENERGY_CUBE%MAX_FILE_SIZE_MB"), &
3896 mpi_io=mpi_io)
3897 IF (io_unit > 0) THEN
3898 INQUIRE (unit=unit_nr, name=filename)
3899 IF (gapw .OR. gapw_xc) THEN
3900 WRITE (unit=io_unit, fmt="(/,T3,A,A)") &
3901 "The soft part of the local energy is written to the file: ", trim(adjustl(filename))
3902 ELSE
3903 WRITE (unit=io_unit, fmt="(/,T3,A,A)") &
3904 "The local energy is written to the file: ", trim(adjustl(filename))
3905 END IF
3906 END IF
3907 CALL cp_print_key_finished_output(unit_nr, logger, input, &
3908 "DFT%PRINT%LOCAL_ENERGY_CUBE", mpi_io=mpi_io)
3909 !
3910 CALL auxbas_pw_pool%give_back_pw(eden)
3911 DEALLOCATE (zcharge)
3912 END IF
3913 CALL timestop(handle)
3914
3915 END SUBROUTINE qs_scf_post_local_energy
3916
3917! **************************************************************************************************
3918!> \brief Performs printing of cube files from local energy
3919!> \param input input
3920!> \param logger the logger
3921!> \param qs_env the qs_env in which the qs_env lives
3922!> \par History
3923!> 07.2019 created
3924!> \author JGH
3925! **************************************************************************************************
3926 SUBROUTINE qs_scf_post_local_stress(input, logger, qs_env)
3927 TYPE(section_vals_type), POINTER :: input
3928 TYPE(cp_logger_type), POINTER :: logger
3929 TYPE(qs_environment_type), POINTER :: qs_env
3930
3931 CHARACTER(len=*), PARAMETER :: routinen = 'qs_scf_post_local_stress'
3932
3933 CHARACTER(LEN=default_path_length) :: filename, my_pos_cube
3934 INTEGER :: handle, io_unit, natom, unit_nr
3935 LOGICAL :: append_cube, gapw, gapw_xc, mpi_io
3936 REAL(kind=dp) :: beta
3937 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: zcharge
3938 TYPE(dft_control_type), POINTER :: dft_control
3939 TYPE(particle_list_type), POINTER :: particles
3940 TYPE(pw_env_type), POINTER :: pw_env
3941 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
3942 TYPE(pw_r3d_rs_type) :: stress
3943 TYPE(qs_subsys_type), POINTER :: subsys
3944 TYPE(section_vals_type), POINTER :: dft_section
3945
3946 CALL timeset(routinen, handle)
3947 io_unit = cp_logger_get_default_io_unit(logger)
3948 IF (btest(cp_print_key_should_output(logger%iter_info, input, &
3949 "DFT%PRINT%LOCAL_STRESS_CUBE"), cp_p_file)) THEN
3950 CALL cp_warn(__location__, &
3951 "LOCAL_STRESS_CUBE uses the existing experimental local stress implementation")
3952 dft_section => section_vals_get_subs_vals(input, "DFT")
3953 CALL get_qs_env(qs_env=qs_env, dft_control=dft_control, natom=natom)
3954 gapw = dft_control%qs_control%gapw
3955 gapw_xc = dft_control%qs_control%gapw_xc
3956 CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, subsys=subsys)
3957 CALL qs_subsys_get(subsys, particles=particles)
3958 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
3959 CALL auxbas_pw_pool%create_pw(stress)
3960 !
3961 ! use beta=0: kinetic energy density in symmetric form
3962 beta = 0.0_dp
3963 CALL qs_local_stress(qs_env, beta=beta)
3964 CALL get_effective_core_charges(qs_env, zcharge)
3965 !
3966 append_cube = section_get_lval(input, "DFT%PRINT%LOCAL_STRESS_CUBE%APPEND")
3967 IF (append_cube) THEN
3968 my_pos_cube = "APPEND"
3969 ELSE
3970 my_pos_cube = "REWIND"
3971 END IF
3972 mpi_io = .true.
3973 unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%LOCAL_STRESS_CUBE", &
3974 extension=".cube", middle_name="local_stress", &
3975 file_position=my_pos_cube, mpi_io=mpi_io)
3976 CALL cp_pw_to_cube(stress, unit_nr, "LOCAL STRESS", particles=particles, zeff=zcharge, &
3977 stride=section_get_ivals(dft_section, "PRINT%LOCAL_STRESS_CUBE%STRIDE"), &
3978 max_file_size_mb=section_get_rval(dft_section, "PRINT%LOCAL_STRESS_CUBE%MAX_FILE_SIZE_MB"), &
3979 mpi_io=mpi_io)
3980 IF (io_unit > 0) THEN
3981 INQUIRE (unit=unit_nr, name=filename)
3982 WRITE (unit=io_unit, fmt="(/,T3,A)") "Write 1/3*Tr(sigma) to cube file"
3983 IF (gapw .OR. gapw_xc) THEN
3984 WRITE (unit=io_unit, fmt="(T3,A,A)") &
3985 "The soft part of the local stress is written to the file: ", trim(adjustl(filename))
3986 ELSE
3987 WRITE (unit=io_unit, fmt="(T3,A,A)") &
3988 "The local stress is written to the file: ", trim(adjustl(filename))
3989 END IF
3990 END IF
3991 CALL cp_print_key_finished_output(unit_nr, logger, input, &
3992 "DFT%PRINT%LOCAL_STRESS_CUBE", mpi_io=mpi_io)
3993 !
3994 CALL auxbas_pw_pool%give_back_pw(stress)
3995 DEALLOCATE (zcharge)
3996 END IF
3997
3998 CALL timestop(handle)
3999
4000 END SUBROUTINE qs_scf_post_local_stress
4001
4002! **************************************************************************************************
4003!> \brief Performs printing of cube files related to the implicit Poisson solver
4004!> \param input input
4005!> \param logger the logger
4006!> \param qs_env the qs_env in which the qs_env lives
4007!> \par History
4008!> 03.2016 refactored from write_mo_free_results [Hossein Bani-Hashemian]
4009!> \author Mohammad Hossein Bani-Hashemian
4010! **************************************************************************************************
4011 SUBROUTINE qs_scf_post_ps_implicit(input, logger, qs_env)
4012 TYPE(section_vals_type), POINTER :: input
4013 TYPE(cp_logger_type), POINTER :: logger
4014 TYPE(qs_environment_type), POINTER :: qs_env
4015
4016 CHARACTER(len=*), PARAMETER :: routinen = 'qs_scf_post_ps_implicit'
4017
4018 CHARACTER(LEN=default_path_length) :: filename, my_pos_cube
4019 INTEGER :: boundary_condition, handle, i, j, &
4020 n_cstr, n_tiles, unit_nr
4021 LOGICAL :: append_cube, do_cstr_charge_cube, do_dielectric_cube, do_dirichlet_bc_cube, &
4022 has_dirichlet_bc, has_implicit_ps, mpi_io, tile_cubes
4023 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: zcharge
4024 TYPE(particle_list_type), POINTER :: particles
4025 TYPE(pw_env_type), POINTER :: pw_env
4026 TYPE(pw_poisson_type), POINTER :: poisson_env
4027 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
4028 TYPE(pw_r3d_rs_type) :: aux_r
4029 TYPE(pw_r3d_rs_type), POINTER :: dirichlet_tile
4030 TYPE(qs_subsys_type), POINTER :: subsys
4031 TYPE(section_vals_type), POINTER :: dft_section
4032
4033 CALL timeset(routinen, handle)
4034
4035 NULLIFY (pw_env, auxbas_pw_pool, dft_section, particles)
4036
4037 dft_section => section_vals_get_subs_vals(input, "DFT")
4038 CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, subsys=subsys)
4039 CALL qs_subsys_get(subsys, particles=particles)
4040 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
4041
4042 has_implicit_ps = .false.
4043 CALL get_qs_env(qs_env=qs_env, pw_env=pw_env)
4044 IF (pw_env%poisson_env%parameters%solver == pw_poisson_implicit) has_implicit_ps = .true.
4045
4046 ! Write the dielectric constant into a cube file
4047 do_dielectric_cube = btest(cp_print_key_should_output(logger%iter_info, input, &
4048 "DFT%PRINT%IMPLICIT_PSOLVER%DIELECTRIC_CUBE"), cp_p_file)
4049 IF (has_implicit_ps .AND. do_dielectric_cube) THEN
4050 IF (.NOT. ALLOCATED(zcharge)) CALL get_effective_core_charges(qs_env, zcharge)
4051 append_cube = section_get_lval(input, "DFT%PRINT%IMPLICIT_PSOLVER%DIELECTRIC_CUBE%APPEND")
4052 my_pos_cube = "REWIND"
4053 IF (append_cube) THEN
4054 my_pos_cube = "APPEND"
4055 END IF
4056 mpi_io = .true.
4057 unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%IMPLICIT_PSOLVER%DIELECTRIC_CUBE", &
4058 extension=".cube", middle_name="DIELECTRIC_CONSTANT", file_position=my_pos_cube, &
4059 mpi_io=mpi_io)
4060 CALL pw_env_get(pw_env, poisson_env=poisson_env, auxbas_pw_pool=auxbas_pw_pool)
4061 CALL auxbas_pw_pool%create_pw(aux_r)
4062
4063 boundary_condition = pw_env%poisson_env%parameters%ps_implicit_params%boundary_condition
4064 SELECT CASE (boundary_condition)
4065 CASE (periodic_bc, mixed_periodic_bc)
4066 CALL pw_copy(poisson_env%implicit_env%dielectric%eps, aux_r)
4067 CASE (mixed_bc, neumann_bc)
4068 CALL pw_shrink(pw_env%poisson_env%parameters%ps_implicit_params%neumann_directions, &
4069 pw_env%poisson_env%implicit_env%dct_env%dests_shrink, &
4070 pw_env%poisson_env%implicit_env%dct_env%srcs_shrink, &
4071 pw_env%poisson_env%implicit_env%dct_env%bounds_local_shftd, &
4072 poisson_env%implicit_env%dielectric%eps, aux_r)
4073 END SELECT
4074
4075 CALL cp_pw_to_cube(aux_r, unit_nr, "DIELECTRIC CONSTANT", particles=particles, zeff=zcharge, &
4076 stride=section_get_ivals(dft_section, "PRINT%IMPLICIT_PSOLVER%DIELECTRIC_CUBE%STRIDE"), &
4077 max_file_size_mb=section_get_rval(dft_section, "PRINT%IMPLICIT_PSOLVER%DIELECTRIC_CUBE%MAX_FILE_SIZE_MB"), &
4078 mpi_io=mpi_io)
4079 CALL cp_print_key_finished_output(unit_nr, logger, input, &
4080 "DFT%PRINT%IMPLICIT_PSOLVER%DIELECTRIC_CUBE", mpi_io=mpi_io)
4081
4082 CALL auxbas_pw_pool%give_back_pw(aux_r)
4083 END IF
4084
4085 ! Write Dirichlet constraint charges into a cube file
4086 do_cstr_charge_cube = btest(cp_print_key_should_output(logger%iter_info, input, &
4087 "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_CSTR_CHARGE_CUBE"), cp_p_file)
4088
4089 has_dirichlet_bc = .false.
4090 IF (has_implicit_ps) THEN
4091 boundary_condition = pw_env%poisson_env%parameters%ps_implicit_params%boundary_condition
4092 IF (boundary_condition == mixed_periodic_bc .OR. boundary_condition == mixed_bc) THEN
4093 has_dirichlet_bc = .true.
4094 END IF
4095 END IF
4096
4097 IF (has_implicit_ps .AND. do_cstr_charge_cube .AND. has_dirichlet_bc) THEN
4098 IF (.NOT. ALLOCATED(zcharge)) CALL get_effective_core_charges(qs_env, zcharge)
4099 append_cube = section_get_lval(input, &
4100 "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_CSTR_CHARGE_CUBE%APPEND")
4101 my_pos_cube = "REWIND"
4102 IF (append_cube) THEN
4103 my_pos_cube = "APPEND"
4104 END IF
4105 mpi_io = .true.
4106 unit_nr = cp_print_key_unit_nr(logger, input, &
4107 "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_CSTR_CHARGE_CUBE", &
4108 extension=".cube", middle_name="dirichlet_cstr_charge", file_position=my_pos_cube, &
4109 mpi_io=mpi_io)
4110 CALL pw_env_get(pw_env, poisson_env=poisson_env, auxbas_pw_pool=auxbas_pw_pool)
4111 CALL auxbas_pw_pool%create_pw(aux_r)
4112
4113 boundary_condition = pw_env%poisson_env%parameters%ps_implicit_params%boundary_condition
4114 SELECT CASE (boundary_condition)
4115 CASE (mixed_periodic_bc)
4116 CALL pw_copy(poisson_env%implicit_env%cstr_charge, aux_r)
4117 CASE (mixed_bc)
4118 CALL pw_shrink(pw_env%poisson_env%parameters%ps_implicit_params%neumann_directions, &
4119 pw_env%poisson_env%implicit_env%dct_env%dests_shrink, &
4120 pw_env%poisson_env%implicit_env%dct_env%srcs_shrink, &
4121 pw_env%poisson_env%implicit_env%dct_env%bounds_local_shftd, &
4122 poisson_env%implicit_env%cstr_charge, aux_r)
4123 END SELECT
4124
4125 CALL cp_pw_to_cube(aux_r, unit_nr, "DIRICHLET CONSTRAINT CHARGE", particles=particles, zeff=zcharge, &
4126 stride=section_get_ivals(dft_section, "PRINT%IMPLICIT_PSOLVER%DIRICHLET_CSTR_CHARGE_CUBE%STRIDE"), &
4127 max_file_size_mb=section_get_rval(dft_section, "PRINT%IMPLICIT_PSOLVER%DIRICHLET_CSTR_CHARGE_CUBE%MAX_FILE_SIZE_MB"), &
4128 mpi_io=mpi_io)
4129 CALL cp_print_key_finished_output(unit_nr, logger, input, &
4130 "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_CSTR_CHARGE_CUBE", mpi_io=mpi_io)
4131
4132 CALL auxbas_pw_pool%give_back_pw(aux_r)
4133 END IF
4134
4135 ! Write Dirichlet type constranits into cube files
4136 do_dirichlet_bc_cube = btest(cp_print_key_should_output(logger%iter_info, input, &
4137 "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE"), cp_p_file)
4138 has_dirichlet_bc = .false.
4139 IF (has_implicit_ps) THEN
4140 boundary_condition = pw_env%poisson_env%parameters%ps_implicit_params%boundary_condition
4141 IF (boundary_condition == mixed_periodic_bc .OR. boundary_condition == mixed_bc) THEN
4142 has_dirichlet_bc = .true.
4143 END IF
4144 END IF
4145
4146 IF (has_implicit_ps .AND. has_dirichlet_bc .AND. do_dirichlet_bc_cube) THEN
4147 IF (.NOT. ALLOCATED(zcharge)) CALL get_effective_core_charges(qs_env, zcharge)
4148 append_cube = section_get_lval(input, "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE%APPEND")
4149 my_pos_cube = "REWIND"
4150 IF (append_cube) THEN
4151 my_pos_cube = "APPEND"
4152 END IF
4153 tile_cubes = section_get_lval(input, "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE%TILE_CUBES")
4154
4155 CALL pw_env_get(pw_env, poisson_env=poisson_env, auxbas_pw_pool=auxbas_pw_pool)
4156 CALL auxbas_pw_pool%create_pw(aux_r)
4157 CALL pw_zero(aux_r)
4158
4159 IF (tile_cubes) THEN
4160 ! one cube file per tile
4161 n_cstr = SIZE(poisson_env%implicit_env%contacts)
4162 DO j = 1, n_cstr
4163 n_tiles = poisson_env%implicit_env%contacts(j)%dirichlet_bc%n_tiles
4164 DO i = 1, n_tiles
4165 filename = "dirichlet_cstr_"//trim(adjustl(cp_to_string(j)))// &
4166 "_tile_"//trim(adjustl(cp_to_string(i)))
4167 mpi_io = .true.
4168 unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE", &
4169 extension=".cube", middle_name=filename, file_position=my_pos_cube, &
4170 mpi_io=mpi_io)
4171
4172 CALL pw_copy(poisson_env%implicit_env%contacts(j)%dirichlet_bc%tiles(i)%tile%tile_pw, aux_r)
4173
4174 CALL cp_pw_to_cube(aux_r, unit_nr, "DIRICHLET TYPE CONSTRAINT", particles=particles, zeff=zcharge, &
4175 stride=section_get_ivals(dft_section, "PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE%STRIDE"), &
4176 max_file_size_mb=section_get_rval(dft_section, "PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE%MAX_FILE_SIZE_MB"), &
4177 mpi_io=mpi_io)
4178 CALL cp_print_key_finished_output(unit_nr, logger, input, &
4179 "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE", mpi_io=mpi_io)
4180 END DO
4181 END DO
4182 ELSE
4183 ! a single cube file
4184 NULLIFY (dirichlet_tile)
4185 ALLOCATE (dirichlet_tile)
4186 CALL auxbas_pw_pool%create_pw(dirichlet_tile)
4187 CALL pw_zero(dirichlet_tile)
4188 mpi_io = .true.
4189 unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE", &
4190 extension=".cube", middle_name="DIRICHLET_CSTR", file_position=my_pos_cube, &
4191 mpi_io=mpi_io)
4192
4193 n_cstr = SIZE(poisson_env%implicit_env%contacts)
4194 DO j = 1, n_cstr
4195 n_tiles = poisson_env%implicit_env%contacts(j)%dirichlet_bc%n_tiles
4196 DO i = 1, n_tiles
4197 CALL pw_copy(poisson_env%implicit_env%contacts(j)%dirichlet_bc%tiles(i)%tile%tile_pw, dirichlet_tile)
4198 CALL pw_axpy(dirichlet_tile, aux_r)
4199 END DO
4200 END DO
4201
4202 CALL cp_pw_to_cube(aux_r, unit_nr, "DIRICHLET TYPE CONSTRAINT", particles=particles, zeff=zcharge, &
4203 stride=section_get_ivals(dft_section, "PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE%STRIDE"), &
4204 max_file_size_mb=section_get_rval(dft_section, "PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE%MAX_FILE_SIZE_MB"), &
4205 mpi_io=mpi_io)
4206 CALL cp_print_key_finished_output(unit_nr, logger, input, &
4207 "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE", mpi_io=mpi_io)
4208 CALL auxbas_pw_pool%give_back_pw(dirichlet_tile)
4209 DEALLOCATE (dirichlet_tile)
4210 END IF
4211
4212 CALL auxbas_pw_pool%give_back_pw(aux_r)
4213 END IF
4214
4215 CALL timestop(handle)
4216
4217 END SUBROUTINE qs_scf_post_ps_implicit
4218
4219!**************************************************************************************************
4220!> \brief write an adjacency (interaction) matrix
4221!> \param qs_env qs environment
4222!> \param input the input
4223!> \author Mohammad Hossein Bani-Hashemian
4224! **************************************************************************************************
4225 SUBROUTINE write_adjacency_matrix(qs_env, input)
4226 TYPE(qs_environment_type), POINTER :: qs_env
4227 TYPE(section_vals_type), POINTER :: input
4228
4229 CHARACTER(len=*), PARAMETER :: routinen = 'write_adjacency_matrix'
4230
4231 INTEGER :: adjm_size, colind, handle, iatom, ikind, &
4232 ind, jatom, jkind, k, natom, nkind, &
4233 output_unit, rowind, unit_nr
4234 INTEGER, ALLOCATABLE, DIMENSION(:) :: interact_adjm
4235 LOGICAL :: do_adjm_write, do_symmetric
4236 TYPE(cp_logger_type), POINTER :: logger
4237 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list_a, basis_set_list_b
4238 TYPE(gto_basis_set_type), POINTER :: basis_set_a, basis_set_b
4239 TYPE(mp_para_env_type), POINTER :: para_env
4240 TYPE(neighbor_list_iterator_p_type), &
4241 DIMENSION(:), POINTER :: nl_iterator
4242 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
4243 POINTER :: nl
4244 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
4245 TYPE(section_vals_type), POINTER :: dft_section
4246
4247 CALL timeset(routinen, handle)
4248
4249 NULLIFY (dft_section)
4250
4251 logger => cp_get_default_logger()
4252 output_unit = cp_logger_get_default_io_unit(logger)
4253
4254 dft_section => section_vals_get_subs_vals(input, "DFT")
4255 do_adjm_write = btest(cp_print_key_should_output(logger%iter_info, dft_section, &
4256 "PRINT%ADJMAT_WRITE"), cp_p_file)
4257
4258 IF (do_adjm_write) THEN
4259 NULLIFY (qs_kind_set, nl_iterator)
4260 NULLIFY (basis_set_list_a, basis_set_list_b, basis_set_a, basis_set_b)
4261
4262 CALL get_qs_env(qs_env, qs_kind_set=qs_kind_set, sab_orb=nl, natom=natom, para_env=para_env)
4263
4264 nkind = SIZE(qs_kind_set)
4265 cpassert(SIZE(nl) > 0)
4266 CALL get_neighbor_list_set_p(neighbor_list_sets=nl, symmetric=do_symmetric)
4267 cpassert(do_symmetric)
4268 ALLOCATE (basis_set_list_a(nkind), basis_set_list_b(nkind))
4269 CALL basis_set_list_setup(basis_set_list_a, "ORB", qs_kind_set)
4270 CALL basis_set_list_setup(basis_set_list_b, "ORB", qs_kind_set)
4271
4272 adjm_size = ((natom + 1)*natom)/2
4273 ALLOCATE (interact_adjm(4*adjm_size))
4274 interact_adjm = 0
4275
4276 NULLIFY (nl_iterator)
4277 CALL neighbor_list_iterator_create(nl_iterator, nl)
4278 DO WHILE (neighbor_list_iterate(nl_iterator) == 0)
4279 CALL get_iterator_info(nl_iterator, &
4280 ikind=ikind, jkind=jkind, &
4281 iatom=iatom, jatom=jatom)
4282
4283 basis_set_a => basis_set_list_a(ikind)%gto_basis_set
4284 IF (.NOT. ASSOCIATED(basis_set_a)) cycle
4285 basis_set_b => basis_set_list_b(jkind)%gto_basis_set
4286 IF (.NOT. ASSOCIATED(basis_set_b)) cycle
4287
4288 ! move everything to the upper triangular part
4289 IF (iatom <= jatom) THEN
4290 rowind = iatom
4291 colind = jatom
4292 ELSE
4293 rowind = jatom
4294 colind = iatom
4295 ! swap the kinds too
4296 ikind = ikind + jkind
4297 jkind = ikind - jkind
4298 ikind = ikind - jkind
4299 END IF
4300
4301 ! indexing upper triangular matrix
4302 ind = adjm_size - (natom - rowind + 1)*((natom - rowind + 1) + 1)/2 + colind - rowind + 1
4303 ! convert the upper triangular matrix into a adjm_size x 4 matrix
4304 ! columns are: iatom, jatom, ikind, jkind
4305 interact_adjm((ind - 1)*4 + 1) = rowind
4306 interact_adjm((ind - 1)*4 + 2) = colind
4307 interact_adjm((ind - 1)*4 + 3) = ikind
4308 interact_adjm((ind - 1)*4 + 4) = jkind
4309 END DO
4310
4311 CALL para_env%sum(interact_adjm)
4312
4313 unit_nr = cp_print_key_unit_nr(logger, dft_section, "PRINT%ADJMAT_WRITE", &
4314 extension=".adjmat", file_form="FORMATTED", &
4315 file_status="REPLACE")
4316 IF (unit_nr > 0) THEN
4317 WRITE (unit_nr, "(1A,2X,1A,5X,1A,4X,A5,3X,A5)") "#", "iatom", "jatom", "ikind", "jkind"
4318 DO k = 1, 4*adjm_size, 4
4319 ! print only the interacting atoms
4320 IF (interact_adjm(k) > 0 .AND. interact_adjm(k + 1) > 0) THEN
4321 WRITE (unit_nr, "(I8,2X,I8,3X,I6,2X,I6)") interact_adjm(k:k + 3)
4322 END IF
4323 END DO
4324 END IF
4325
4326 CALL cp_print_key_finished_output(unit_nr, logger, dft_section, "PRINT%ADJMAT_WRITE")
4327
4328 CALL neighbor_list_iterator_release(nl_iterator)
4329 DEALLOCATE (basis_set_list_a, basis_set_list_b)
4330 END IF
4331
4332 CALL timestop(handle)
4333
4334 END SUBROUTINE write_adjacency_matrix
4335
4336! **************************************************************************************************
4337!> \brief Updates Hartree potential with MP2 density. Important for REPEAT charges
4338!> \param rho ...
4339!> \param qs_env ...
4340!> \author Vladimir Rybkin
4341! **************************************************************************************************
4342 SUBROUTINE update_hartree_with_mp2(rho, qs_env)
4343 TYPE(qs_rho_type), POINTER :: rho
4344 TYPE(qs_environment_type), POINTER :: qs_env
4345
4346 LOGICAL :: use_virial
4347 TYPE(pw_c1d_gs_type) :: rho_tot_gspace, v_hartree_gspace
4348 TYPE(pw_c1d_gs_type), POINTER :: rho_core
4349 TYPE(pw_env_type), POINTER :: pw_env
4350 TYPE(pw_poisson_type), POINTER :: poisson_env
4351 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
4352 TYPE(pw_r3d_rs_type), POINTER :: v_hartree_rspace
4353 TYPE(qs_energy_type), POINTER :: energy
4354 TYPE(virial_type), POINTER :: virial
4355
4356 NULLIFY (auxbas_pw_pool, pw_env, poisson_env, energy, rho_core, v_hartree_rspace, virial)
4357 CALL get_qs_env(qs_env, pw_env=pw_env, energy=energy, &
4358 rho_core=rho_core, virial=virial, &
4359 v_hartree_rspace=v_hartree_rspace)
4360
4361 use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
4362
4363 IF (.NOT. use_virial) THEN
4364
4365 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
4366 poisson_env=poisson_env)
4367 CALL auxbas_pw_pool%create_pw(v_hartree_gspace)
4368 CALL auxbas_pw_pool%create_pw(rho_tot_gspace)
4369
4370 CALL calc_rho_tot_gspace(rho_tot_gspace, qs_env, rho)
4371 CALL pw_poisson_solve(poisson_env, rho_tot_gspace, energy%hartree, &
4372 v_hartree_gspace, rho_core=rho_core)
4373
4374 CALL pw_transfer(v_hartree_gspace, v_hartree_rspace)
4375 CALL pw_scale(v_hartree_rspace, v_hartree_rspace%pw_grid%dvol)
4376
4377 CALL auxbas_pw_pool%give_back_pw(v_hartree_gspace)
4378 CALL auxbas_pw_pool%give_back_pw(rho_tot_gspace)
4379 END IF
4380
4381 END SUBROUTINE update_hartree_with_mp2
4382
4383END MODULE qs_scf_post_gpw
norm_factor
static double norm_factor(double alpha, int L)
Definition grpp_diff_gaussian.c:81
cp_dbcsr_api::dbcsr_create
Definition cp_dbcsr_api.F:194
cp_dbcsr_operations::dbcsr_allocate_matrix_set
Definition cp_dbcsr_operations.F:95
cp_dbcsr_operations::dbcsr_deallocate_matrix_set
Definition cp_dbcsr_operations.F:103
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:88
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:83
cp_log_handling::cp_to_string
Definition cp_log_handling.F:90
cp_result_methods::get_results
Definition cp_result_methods.F:43
memory_utilities::reallocate
Definition memory_utilities.F:27
mulliken::mulliken_charges
Definition mulliken.F:36
pw_methods::pw_axpy
Definition pw_methods.F:165
pw_methods::pw_copy
Definition pw_methods.F:146
pw_methods::pw_integrate_function
Definition pw_methods.F:116
pw_methods::pw_scale
Definition pw_methods.F:94
pw_methods::pw_transfer
Definition pw_methods.F:304
pw_methods::pw_zero
Definition pw_methods.F:83
pw_poisson_methods::pw_poisson_solve
Definition pw_poisson_methods.F:78
qs_collocate_density::calculate_rho_resp_all
Definition qs_collocate_density.F:144
qs_core_energies::calculate_ptrace
Definition qs_core_energies.F:61
qs_mo_methods::calculate_subspace_eigenvalues
Definition qs_mo_methods.F:70
qs_mo_occupation::set_mo_occupation
Definition qs_mo_occupation.F:50
admm_types
Types and set/get functions for auxiliary density matrix methods.
Definition admm_types.F:15
admm_utils
Contains methods used in the context of density fitting.
Definition admm_utils.F:15
admm_utils::admm_uncorrect_for_eigenvalues
subroutine, public admm_uncorrect_for_eigenvalues(ispin, admm_env, ks_matrix)
...
Definition admm_utils.F:127
admm_utils::admm_correct_for_eigenvalues
subroutine, public admm_correct_for_eigenvalues(ispin, admm_env, ks_matrix)
...
Definition admm_utils.F:53
ai_onecenter
Definition ai_onecenter.F:28
ai_onecenter::sg_overlap
subroutine, public sg_overlap(smat, l, pa, pb)
...
Definition ai_onecenter.F:65
atom_kind_orbitals
calculate the orbitals for a given atomic kind type
Definition atom_kind_orbitals.F:11
atom_kind_orbitals::calculate_atomic_density
subroutine, public calculate_atomic_density(density, atomic_kind, qs_kind, ngto, iunit, optbasis, allelectron, confine)
...
Definition atom_kind_orbitals.F:575
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
atomic_kind_types::get_atomic_kind
subroutine, public get_atomic_kind(atomic_kind, fist_potential, element_symbol, name, mass, kind_number, natom, atom_list, rcov, rvdw, z, qeff, apol, cpol, mm_radius, shell, shell_active, damping)
Get attributes of an atomic kind.
Definition atomic_kind_types.F:138
basis_set_types
Definition basis_set_types.F:15
casino_utils
Writer for CASINO gwfn.data files.
Definition casino_utils.F:13
casino_utils::write_casino
subroutine, public write_casino(qs_env, casino_section)
Write a CASINO gwfn.data file from the converged GPW/GAPW wavefunction.
Definition casino_utils.F:101
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
commutator_rpnl
Calculation of the non-local pseudopotential contribution to the core Hamiltonian <a|V(non-local)|b> ...
Definition commutator_rpnl.F:14
commutator_rpnl::build_com_mom_nl
subroutine, public build_com_mom_nl(qs_kind_set, sab_all, sap_ppnl, eps_ppnl, particle_set, cell, matrix_rv, matrix_rxrv, matrix_rrv, matrix_rvr, matrix_rrv_vrr, matrix_r_rxvr, matrix_rxvr_r, matrix_r_doublecom, pseudoatom, ref_point)
Calculate [r,Vnl] (matrix_rv), r x [r,Vnl] (matrix_rxrv) or [rr,Vnl] (matrix_rrv) in AO basis....
Definition commutator_rpnl.F:76
cp_array_utils
various utilities that regard array of different kinds: output, allocation,... maybe it is not a good...
Definition cp_array_utils.F:18
cp_blacs_env
methods related to the blacs parallel environment
Definition cp_blacs_env.F:15
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition cp_control_types.F:12
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_api::dbcsr_scale
subroutine, public dbcsr_scale(matrix, alpha_scalar)
...
Definition cp_dbcsr_api.F:1188
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1204
cp_dbcsr_api::dbcsr_add
subroutine, public dbcsr_add(matrix_a, matrix_b, alpha_scalar, beta_scalar)
...
Definition cp_dbcsr_api.F:254
cp_dbcsr_contrib
Definition cp_dbcsr_contrib.F:8
cp_dbcsr_contrib::dbcsr_checksum
real(kind=dp) function, public dbcsr_checksum(matrix, pos)
Calculates the checksum of a DBCSR matrix.
Definition cp_dbcsr_contrib.F:639
cp_dbcsr_cp2k_link
Routines that link DBCSR and CP2K concepts together.
Definition cp_dbcsr_cp2k_link.F:14
cp_dbcsr_cp2k_link::cp_dbcsr_alloc_block_from_nbl
subroutine, public cp_dbcsr_alloc_block_from_nbl(matrix, sab_orb, desymmetrize)
allocate the blocks of a dbcsr based on the neighbor list
Definition cp_dbcsr_cp2k_link.F:445
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_dbcsr_operations::copy_dbcsr_to_fm
subroutine, public copy_dbcsr_to_fm(matrix, fm, plan, check_plan)
Copy a DBCSR matrix to a BLACS matrix.
Definition cp_dbcsr_operations.F:233
cp_dbcsr_output
DBCSR output in CP2K.
Definition cp_dbcsr_output.F:17
cp_dbcsr_output::cp_dbcsr_write_sparse_matrix
subroutine, public cp_dbcsr_write_sparse_matrix(sparse_matrix, before, after, qs_env, para_env, first_row, last_row, first_col, last_col, scale, output_unit, omit_headers, cartesian_basis)
...
Definition cp_dbcsr_output.F:165
cp_ddapc_util
Density Derived atomic point charges from a QM calculation (see Bloechl, J. Chem. Phys....
Definition cp_ddapc_util.F:15
cp_ddapc_util::get_ddapc
recursive subroutine, public get_ddapc(qs_env, calc_force, density_fit_section, density_type, qout1, qout2, out_radii, dq_out, ext_rho_tot_g, itype_of_density, iwc)
Computes the Density Derived Atomic Point Charges.
Definition cp_ddapc_util.F:203
cp_fm_diag
used for collecting some of the diagonalization schemes available for cp_fm_type. cp_fm_power also mo...
Definition cp_fm_diag.F:17
cp_fm_diag::choose_eigv_solver
subroutine, public choose_eigv_solver(matrix, eigenvectors, eigenvalues, info)
Choose the Eigensolver depending on which library is available ELPA seems to be unstable for small sy...
Definition cp_fm_diag.F:262
cp_fm_struct
represent the structure of a full matrix
Definition cp_fm_struct.F:14
cp_fm_struct::cp_fm_struct_create
subroutine, public cp_fm_struct_create(fmstruct, para_env, context, nrow_global, ncol_global, nrow_block, ncol_block, descriptor, first_p_pos, local_leading_dimension, template_fmstruct, square_blocks, force_block)
allocates and initializes a full matrix structure
Definition cp_fm_struct.F:132
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition cp_fm_struct.F:355
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
cp_fm_types::cp_fm_get_info
subroutine, public cp_fm_get_info(matrix, name, nrow_global, ncol_global, nrow_block, ncol_block, nrow_local, ncol_local, row_indices, col_indices, local_data, context, nrow_locals, ncol_locals, matrix_struct, para_env)
returns all kind of information about the full matrix
Definition cp_fm_types.F:1044
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, nrow, ncol, set_zero)
creates a new full matrix with the given structure
Definition cp_fm_types.F:165
cp_fm_types::cp_fm_init_random
subroutine, public cp_fm_init_random(matrix, ncol, start_col)
fills a matrix with random numbers
Definition cp_fm_types.F:452
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_logger_get_default_io_unit
integer function, public cp_logger_get_default_io_unit(logger)
returns the unit nr for the ionode (-1 on all other processors) skips as well checks if the procs cal...
Definition cp_log_handling.F:523
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
cp_output_handling_openpmd
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling_openpmd.F:18
cp_output_handling_openpmd::cp_openpmd_close_iterations
subroutine, public cp_openpmd_close_iterations()
Definition cp_output_handling_openpmd.F:867
cp_output_handling_openpmd::cp_openpmd_print_key_unit_nr
integer function, public cp_openpmd_print_key_unit_nr(logger, basis_section, print_key_path, middle_name, ignore_should_output, mpi_io, fout, openpmd_basename, openpmd_unit_dimension, openpmd_unit_si, sim_time)
...
Definition cp_output_handling_openpmd.F:688
cp_output_handling_openpmd::cp_openpmd_print_key_finished_output
subroutine, public cp_openpmd_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, mpi_io)
should be called after you finish working with a unit obtained with cp_openpmd_print_key_unit_nr,...
Definition cp_output_handling_openpmd.F:817
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::cp_iter_string
character(len=default_string_length) function, public cp_iter_string(iter_info, print_key, for_file)
returns the iteration string, a string that is useful to create unique filenames (once you trim it)
Definition cp_output_handling.F:517
cp_output_handling::cp_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
Definition cp_output_handling.F:853
cp_output_handling::cp_print_key_finished_output
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
Definition cp_output_handling.F:1073
cp_output_handling::cp_p_file
integer, parameter, public cp_p_file
Definition cp_output_handling.F:103
cp_output_handling::cp_print_key_should_output
integer function, public cp_print_key_should_output(iteration_info, basis_section, print_key_path, used_print_key, first_time)
returns what should be done with the given property if btest(res,cp_p_store) then the property should...
Definition cp_output_handling.F:345
cp_realspace_grid_cube
A wrapper around pw_to_cube() which accepts particle_list_type.
Definition cp_realspace_grid_cube.F:12
cp_realspace_grid_cube::cp_pw_to_cube
subroutine, public cp_pw_to_cube(pw, unit_nr, title, particles, zeff, stride, max_file_size_mb, zero_tails, silent, mpi_io)
...
Definition cp_realspace_grid_cube.F:48
cp_realspace_grid_openpmd
A wrapper around pw_to_openpmd() which accepts particle_list_type.
Definition cp_realspace_grid_openpmd.F:12
cp_realspace_grid_openpmd::cp_pw_to_openpmd
subroutine, public cp_pw_to_openpmd(pw, unit_nr, title, particles, zeff, stride, zero_tails, silent, mpi_io)
...
Definition cp_realspace_grid_openpmd.F:53
cp_result_methods
set of type/routines to handle the storage of results in force_envs
Definition cp_result_methods.F:17
cp_result_types
set of type/routines to handle the storage of results in force_envs
Definition cp_result_types.F:18
dct
the type I Discrete Cosine Transform (DCT-I)
Definition dct.F:16
dct::pw_shrink
subroutine, public pw_shrink(neumann_directions, dests_shrink, srcs_shrink, bounds_local_shftd, pw_in, pw_shrinked)
shrinks an evenly symmetric pw_r3d_rs_type data to a pw_r3d_rs_type data that is 8 times smaller (the...
Definition dct.F:700
ed_analysis
Calculate Energy Decomposition analysis.
Definition ed_analysis.F:14
ed_analysis::edmf_analysis
subroutine, public edmf_analysis(qs_env, input_section, unit_nr)
...
Definition ed_analysis.F:126
eeq_method
Calculation of charge equilibration method.
Definition eeq_method.F:12
eeq_method::eeq_print
subroutine, public eeq_print(qs_env, iounit, print_level, ext)
...
Definition eeq_method.F:135
et_coupling_types
Definition and initialisation of the et_coupling data type.
Definition et_coupling_types.F:12
et_coupling_types::set_et_coupling_type
subroutine, public set_et_coupling_type(et_coupling, et_mo_coeff, rest_mat)
...
Definition et_coupling_types.F:92
gapw_gspace_reconstruction
GAPW reciprocal-space reconstruction and its discrete adjoint.
Definition gapw_gspace_reconstruction.F:12
gapw_gspace_reconstruction::calculate_rhotot_elec_gspace
subroutine, public calculate_rhotot_elec_gspace(qs_env, auxbas_pw_pool, rhotot_elec_gspace, q_max, rho_hard, rho_soft, fsign, compute_tau, rho_source, allow_nonorthorhombic)
The total electronic density in reciprocal space (g-space) is calculated.
Definition gapw_gspace_reconstruction.F:88
hairy_probes
Definition hairy_probes.F:8
hfx_ri
RI-methods for HFX.
Definition hfx_ri.F:12
hfx_ri::print_ri_hfx
subroutine, public print_ri_hfx(ri_data, qs_env)
Print RI-HFX quantities, as required by the PRINT subsection.
Definition hfx_ri.F:3627
hirshfeld_methods
Calculate Hirshfeld charges and related functions.
Definition hirshfeld_methods.F:14
hirshfeld_methods::comp_hirshfeld_charges
subroutine, public comp_hirshfeld_charges(qs_env, hirshfeld_env, charges)
...
Definition hirshfeld_methods.F:272
hirshfeld_methods::create_shape_function
subroutine, public create_shape_function(hirshfeld_env, qs_kind_set, atomic_kind_set, radius, radii_list)
creates kind specific shape functions for Hirshfeld charges
Definition hirshfeld_methods.F:179
hirshfeld_methods::write_hirshfeld_charges
subroutine, public write_hirshfeld_charges(charges, hirshfeld_env, particle_set, qs_kind_set, unit_nr)
...
Definition hirshfeld_methods.F:86
hirshfeld_methods::comp_hirshfeld_i_charges
subroutine, public comp_hirshfeld_i_charges(qs_env, hirshfeld_env, charges, ounit)
...
Definition hirshfeld_methods.F:356
hirshfeld_methods::save_hirshfeld_charges
subroutine, public save_hirshfeld_charges(charges, particle_set, qs_kind_set, qs_env)
saves the Hirshfeld charges to the results structure
Definition hirshfeld_methods.F:136
hirshfeld_types
The types needed for the calculation of Hirshfeld charges and related functions.
Definition hirshfeld_types.F:15
hirshfeld_types::create_hirshfeld_type
subroutine, public create_hirshfeld_type(hirshfeld_env)
...
Definition hirshfeld_types.F:66
hirshfeld_types::set_hirshfeld_info
subroutine, public set_hirshfeld_info(hirshfeld_env, shape_function_type, iterative, ref_charge, fnorm, radius_type, use_bohr)
Set values of a Hirshfeld env.
Definition hirshfeld_types.F:181
hirshfeld_types::release_hirshfeld_type
subroutine, public release_hirshfeld_type(hirshfeld_env)
...
Definition hirshfeld_types.F:89
iao_analysis
Calculate intrinsic atomic orbitals and analyze wavefunctions.
Definition iao_analysis.F:14
iao_analysis::iao_wfn_analysis
subroutine, public iao_wfn_analysis(qs_env, iao_env, unit_nr, c_iao_coef, mos, bond_centers)
...
Definition iao_analysis.F:149
iao_types
Calculate ntrinsic atomic orbitals and analyze wavefunctions.
Definition iao_types.F:14
iao_types::iao_read_input
subroutine, public iao_read_input(iao_env, iao_section, cell)
...
Definition iao_types.F:148
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:18
input_constants::do_loc_jacobi
integer, parameter, public do_loc_jacobi
Definition input_constants.F:475
input_constants::ref_charge_atomic
integer, parameter, public ref_charge_atomic
Definition input_constants.F:679
input_constants::do_loc_mixed
integer, parameter, public do_loc_mixed
Definition input_constants.F:504
input_constants::do_loc_none
integer, parameter, public do_loc_none
Definition input_constants.F:475
input_constants::ot_precond_full_all_covariant
integer, parameter, public ot_precond_full_all_covariant
Definition input_constants.F:539
input_constants::do_loc_lumo
integer, parameter, public do_loc_lumo
Definition input_constants.F:504
input_constants::moments_format_trajectory
integer, parameter, public moments_format_trajectory
Definition input_constants.F:46
input_constants::radius_user
integer, parameter, public radius_user
Definition input_constants.F:681
input_constants::radius_covalent
integer, parameter, public radius_covalent
Definition input_constants.F:681
input_constants::ref_charge_mulliken
integer, parameter, public ref_charge_mulliken
Definition input_constants.F:679
input_constants::do_loc_homo
integer, parameter, public do_loc_homo
Definition input_constants.F:504
input_constants::do_mixed
integer, parameter, public do_mixed
Definition input_constants.F:52
input_constants::do_loc_both
integer, parameter, public do_loc_both
Definition input_constants.F:504
input_constants::ot_precond_full_all
integer, parameter, public ot_precond_full_all
Definition input_constants.F:539
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_get_rval
real(kind=dp) function, public section_get_rval(section_vals, keyword_name)
...
Definition input_section_types.F:953
input_section_types::section_get_ivals
integer function, dimension(:), pointer, public section_get_ivals(section_vals, keyword_name)
...
Definition input_section_types.F:1001
input_section_types::section_get_ival
integer function, public section_get_ival(section_vals, keyword_name)
...
Definition input_section_types.F:985
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:735
input_section_types::section_vals_get
subroutine, public section_vals_get(section_vals, ref_count, n_repetition, n_subs_vals_rep, section, explicit)
returns various attributes about the section_vals
Definition input_section_types.F:708
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1052
input_section_types::section_get_lval
logical function, public section_get_lval(section_vals, keyword_name)
...
Definition input_section_types.F:1017
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
kinds::default_path_length
integer, parameter, public default_path_length
Definition kinds.F:58
kpoint_mo_dump
K-point MO wavefunction dump to TEXT file for post-processing (PDOS, etc.).
Definition kpoint_mo_dump.F:14
kpoint_mo_dump::write_kpoint_mo_data
subroutine, public write_kpoint_mo_data(qs_env, print_section)
Write k-point resolved MO data to formatted text file.
Definition kpoint_mo_dump.F:97
kpoint_types
Types and basic routines needed for a kpoint calculation.
Definition kpoint_types.F:15
list
An array-based list which grows on demand. When the internal array is full, a new array of twice the ...
Definition list.F:24
localized_moments
Routines for the calculation of moments from Wannier functions.
Definition localized_moments.F:12
localized_moments::calculate_kg_moments
subroutine, public calculate_kg_moments(qs_env, unit_nr, max_moment, magnetic, vel_reprs, com_nl)
Calculates multipole moments per molecule from the Kim-Gordon AO density matrix.
Definition localized_moments.F:538
mao_wfn_analysis
Calculate MAO's and analyze wavefunctions.
Definition mao_wfn_analysis.F:15
mao_wfn_analysis::mao_analysis
subroutine, public mao_analysis(qs_env, input_section, unit_nr)
...
Definition mao_wfn_analysis.F:93
mathconstants
Definition of mathematical constants and functions.
Definition mathconstants.F:16
mathconstants::pi
real(kind=dp), parameter, public pi
Definition mathconstants.F:110
memory_utilities
Utility routines for the memory handling.
Definition memory_utilities.F:14
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:27
minbas_wfn_analysis
Calculate localized minimal basis and analyze wavefunctions.
Definition minbas_wfn_analysis.F:14
minbas_wfn_analysis::minbas_analysis
subroutine, public minbas_analysis(qs_env, input_section, unit_nr)
...
Definition minbas_wfn_analysis.F:105
molden_utils
Functions handling the MOLDEN format. Split from mode_selective.
Definition molden_utils.F:12
molden_utils::write_mos_molden
subroutine, public write_mos_molden(mos, qs_kind_set, particle_set, print_section, cell, unoccupied_orbs, unoccupied_evals, qs_env, calc_energies)
Write out the MOs in molden format for visualisation.
Definition molden_utils.F:113
molecule_types
Define the data structure for the molecule information.
Definition molecule_types.F:16
mulliken
compute mulliken charges we (currently) define them as c_i = 1/2 [ (PS)_{ii} + (SP)_{ii}...
Definition mulliken.F:13
orbital_pointers
Provides Cartesian and spherical orbital pointers and indices.
Definition orbital_pointers.F:15
orbital_pointers::indso
integer, dimension(:, :), allocatable, public indso
Definition orbital_pointers.F:43
particle_list_types
represent a simple array based list of the given type
Definition particle_list_types.F:15
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
physcon
Definition of physical constants:
Definition physcon.F:68
physcon::a_bohr
real(kind=dp), parameter, public a_bohr
Definition physcon.F:136
physcon::evolt
real(kind=dp), parameter, public evolt
Definition physcon.F:183
physcon::angstrom
real(kind=dp), parameter, public angstrom
Definition physcon.F:144
physcon::debye
real(kind=dp), parameter, public debye
Definition physcon.F:201
population_analyses
Provide various population analyses and print the requested output information.
Definition population_analyses.F:16
population_analyses::lowdin_population_analysis
subroutine, public lowdin_population_analysis(qs_env, output_unit, print_level)
Perform a Lowdin population analysis based on a symmetric orthogonalisation of the density matrix usi...
Definition population_analyses.F:87
population_analyses::mulliken_population_analysis
subroutine, public mulliken_population_analysis(qs_env, output_unit, print_level)
Perform a Mulliken population analysis.
Definition population_analyses.F:256
preconditioner_types
types of preconditioners
Definition preconditioner_types.F:14
preconditioner
computes preconditioners, and implements methods to apply them currently used in qs_ot
Definition preconditioner.F:15
ps_implicit_types
Types containing essential information for running implicit (iterative) Poisson solver.
Definition ps_implicit_types.F:15
ps_implicit_types::neumann_bc
integer, parameter, public neumann_bc
Definition ps_implicit_types.F:32
ps_implicit_types::mixed_bc
integer, parameter, public mixed_bc
Definition ps_implicit_types.F:32
ps_implicit_types::mixed_periodic_bc
integer, parameter, public mixed_periodic_bc
Definition ps_implicit_types.F:32
ps_implicit_types::periodic_bc
integer, parameter, public periodic_bc
Definition ps_implicit_types.F:32
pw_env_types
container for various plainwaves related things
Definition pw_env_types.F:14
pw_env_types::pw_env_get
subroutine, public pw_env_get(pw_env, pw_pools, cube_info, gridlevel_info, auxbas_pw_pool, auxbas_grid, auxbas_rs_desc, auxbas_rs_grid, rs_descs, rs_grids, xc_pw_pool, vdw_pw_pool, poisson_env, interp_section)
returns the various attributes of the pw env
Definition pw_env_types.F:113
pw_grids
This module defines the grid data type and some basic operations on it.
Definition pw_grids.F:36
pw_grids::get_pw_grid_info
subroutine, public get_pw_grid_info(pw_grid, id_nr, mode, vol, dvol, npts, ngpts, ngpts_cut, dr, cutoff, orthorhombic, gvectors, gsquare)
Access to information stored in the pw_grid_type.
Definition pw_grids.F:185
pw_methods
Definition pw_methods.F:25
pw_methods::pw_derive
subroutine, public pw_derive(pw, n)
Calculate the derivative of a plane wave vector.
Definition pw_methods.F:10149
pw_poisson_methods
Definition pw_poisson_methods.F:13
pw_poisson_types
functions related to the poisson solver on regular grids
Definition pw_poisson_types.F:22
pw_poisson_types::pw_poisson_implicit
integer, parameter, public pw_poisson_implicit
Definition pw_poisson_types.F:67
pw_pool_types
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition pw_pool_types.F:24
pw_types
Definition pw_types.F:24
qs_chargemol
Write wfx file, works as interface to chargemol and multiwfn.
Definition qs_chargemol.F:16
qs_chargemol::write_wfx
subroutine, public write_wfx(qs_env, dft_section)
...
Definition qs_chargemol.F:97
qs_charges_types
container for information about total charges on the grids
Definition qs_charges_types.F:14
qs_collocate_density
Calculate the plane wave density by collocating the primitive Gaussian functions (pgf).
Definition qs_collocate_density.F:38
qs_collocate_density::calculate_wavefunction
subroutine, public calculate_wavefunction(mo_vectors, ivector, rho, rho_gspace, atomic_kind_set, qs_kind_set, cell, dft_control, particle_set, pw_env, basis_type)
maps a given wavefunction on the grid
Definition qs_collocate_density.F:2862
qs_core_energies
Calculation of the energies concerning the core charge distribution.
Definition qs_core_energies.F:14
qs_dos_utils
Utilities for broadened DOS and PDOS output.
Definition qs_dos_utils.F:11
qs_dos_utils::get_dos_pdos_flags
subroutine, public get_dos_pdos_flags(dos_section, do_dos_output, do_projected_dos, do_pdos, do_curve)
Resolve projected-DOS requests from a DOS print section.
Definition qs_dos_utils.F:151
qs_dos
Calculation and writing of density of states.
Definition qs_dos.F:14
qs_dos::calculate_dos_kp
subroutine, public calculate_dos_kp(qs_env, dft_section, write_curve_output)
Compute and write density of states (kpoints).
Definition qs_dos.F:364
qs_dos::calculate_dos
subroutine, public calculate_dos(mos, dft_section, unoccupied_evals, smearing_enabled, write_curve_output)
Compute and write density of states.
Definition qs_dos.F:67
qs_electric_field_gradient
Calculates electric field gradients H.M. Petrili, P.E. Blochl, P. Blaha, K. Schwarz,...
Definition qs_electric_field_gradient.F:15
qs_electric_field_gradient::qs_efg_calc
subroutine, public qs_efg_calc(qs_env)
...
Definition qs_electric_field_gradient.F:84
qs_elf_methods
Does all kind of post scf calculations for GPW/GAPW.
Definition qs_elf_methods.F:14
qs_elf_methods::qs_elf_calc
subroutine, public qs_elf_calc(qs_env, elf_r, rho_cutoff)
...
Definition qs_elf_methods.F:54
qs_energy_types
Definition qs_energy_types.F:14
qs_energy_window
Does all kind of post scf calculations for GPW/GAPW.
Definition qs_energy_window.F:15
qs_energy_window::energy_windows
subroutine, public energy_windows(qs_env)
...
Definition qs_energy_window.F:80
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, mimic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_vhxc, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:545
qs_environment_types::set_qs_env
subroutine, public set_qs_env(qs_env, super_cell, mos, qmmm, qmmm_periodic, mimic, ewald_env, ewald_pw, mpools, rho_external, external_vxc, mask, scf_control, rel_control, qs_charges, ks_env, ks_qmmm_env, wf_history, scf_env, active_space, input, oce, rho_atom_set, rho0_atom_set, rho0_mpole, run_rtp, rtp, rhoz_set, rhoz_tot, ecoul_1c, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, efield, rhoz_cneo_set, linres_control, xas_env, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, ls_scf_env, do_transport, transport_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, harris_env, gcp_env, mp2_env, bs_env, kg_env, force, kpoints, wanniercentres, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Set the QUICKSTEP environment.
Definition qs_environment_types.F:1135
qs_epr_hyp
Calculates hyperfine values.
Definition qs_epr_hyp.F:15
qs_epr_hyp::qs_epr_hyp_calc
subroutine, public qs_epr_hyp_calc(qs_env)
...
Definition qs_epr_hyp.F:75
qs_fod
Fractional occupation number weighted density (Grimme and Hansen).
Definition qs_fod.F:12
qs_fod::qs_scf_post_fod
subroutine, public qs_scf_post_fod(input, logger, qs_env, output_unit)
Print the orbital FOD sum and, optionally, its real-space density.
Definition qs_fod.F:120
qs_grid_atom
Definition qs_grid_atom.F:8
qs_integral_utils
Some utility functions for the calculation of integrals.
Definition qs_integral_utils.F:14
qs_integral_utils::basis_set_list_setup
subroutine, public basis_set_list_setup(basis_set_list, basis_type, qs_kind_set)
Set up an easy accessible list of the basis sets for all kinds.
Definition qs_integral_utils.F:149
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_kind_types::get_qs_kind
subroutine, public get_qs_kind(qs_kind, basis_set, basis_type, ncgf, nsgf, all_potential, tnadd_potential, gth_potential, sgp_potential, upf_potential, cneo_potential, se_parameter, dftb_parameter, xtb_parameter, dftb3_param, zatom, zeff, elec_conf, mao, lmax_dftb, alpha_core_charge, ccore_charge, core_charge, core_charge_radius, paw_proj_set, paw_atom, hard_radius, hard0_radius, max_rad_local, covalent_radius, vdw_radius, gpw_type_forced, harmonics, max_iso_not0, max_s_harm, grid_atom, ngrid_ang, ngrid_rad, lmax_rho0, dft_plus_u_atom, l_of_dft_plus_u, n_of_dft_plus_u, u_minus_j, hund_j, u_of_dft_plus_u, j_of_dft_plus_u, alpha_of_dft_plus_u, beta_of_dft_plus_u, j0_of_dft_plus_u, occupation_of_dft_plus_u, dispersion, bs_occupation, magnetization, no_optimize, addel, laddel, naddel, orbitals, max_scf, eps_scf, smear, u_ramping, u_minus_j_target, eps_u_ramping, proj_shell_charge, lr_atom, do_mtlr, u_j_loop, ao_coef, init_u_ramping_each_scf, reltmat, ghost, monovalent, floating, name, element_symbol, pao_basis_size, pao_model_file, pao_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition qs_kind_types.F:491
qs_ks_methods
routines that build the Kohn-Sham matrix (i.e calculate the coulomb and xc parts
Definition qs_ks_methods.F:22
qs_ks_methods::qs_ks_update_qs_env
subroutine, public qs_ks_update_qs_env(qs_env, calculate_forces, just_energy, print_active)
updates the Kohn Sham matrix of the given qs_env (facility method)
Definition qs_ks_methods.F:1673
qs_ks_methods::calc_rho_tot_gspace
subroutine, public calc_rho_tot_gspace(rho_tot_gspace, qs_env, rho, skip_nuclear_density)
...
Definition qs_ks_methods.F:1529
qs_ks_types
Definition qs_ks_types.F:15
qs_ks_types::qs_ks_did_change
subroutine, public qs_ks_did_change(ks_env, s_mstruct_changed, rho_changed, potential_changed, full_reset)
tells that some of the things relevant to the ks calculation did change. has to be called when change...
Definition qs_ks_types.F:977
qs_kubo_transport
Finite-volume Kubo-Greenwood transport from converged Quickstep matrices.
Definition qs_kubo_transport.F:11
qs_kubo_transport::qs_scf_post_kubo_transport
subroutine, public qs_scf_post_kubo_transport(qs_env)
Compute and print the finite-volume Kubo-Greenwood conductivity tensor.
Definition qs_kubo_transport.F:135
qs_loc_dipole
Definition qs_loc_dipole.F:11
qs_loc_dipole::loc_dipole
subroutine, public loc_dipole(input, dft_control, qs_loc_env, logger, qs_env)
Computes and prints the Dipole (using localized charges).
Definition qs_loc_dipole.F:64
qs_loc_states
Definition qs_loc_states.F:11
qs_loc_states::get_localization_info
subroutine, public get_localization_info(qs_env, qs_loc_env, loc_section, mo_local, wf_r, wf_g, particles, coeff, evals, marked_states)
Performs localization of the orbitals.
Definition qs_loc_states.F:73
qs_loc_types
New version of the module for the localization of the molecular orbitals This should be able to use d...
Definition qs_loc_types.F:25
qs_loc_types::qs_loc_env_release
subroutine, public qs_loc_env_release(qs_loc_env)
...
Definition qs_loc_types.F:193
qs_loc_types::qs_loc_env_create
subroutine, public qs_loc_env_create(qs_loc_env)
...
Definition qs_loc_types.F:167
qs_loc_utils
Some utilities for the construction of the localization environment.
Definition qs_loc_utils.F:13
qs_loc_utils::loc_write_restart
subroutine, public loc_write_restart(qs_loc_env, section, mo_array, coeff_localized, do_homo, evals, do_mixed)
...
Definition qs_loc_utils.F:527
qs_loc_utils::qs_loc_env_init
subroutine, public qs_loc_env_init(qs_loc_env, localized_wfn_control, qs_env, myspin, do_localize, loc_coeff, mo_loc_history)
allocates the data, and initializes the operators
Definition qs_loc_utils.F:215
qs_loc_utils::qs_loc_control_init
subroutine, public qs_loc_control_init(qs_loc_env, loc_section, do_homo, do_mixed, do_xas, nloc_xas, spin_xas)
initializes everything needed for localization of the HOMOs
Definition qs_loc_utils.F:837
qs_loc_utils::retain_history
subroutine, public retain_history(mo_loc_history, mo_loc)
copy old mos to new ones, allocating as necessary
Definition qs_loc_utils.F:95
qs_loc_utils::qs_loc_init
subroutine, public qs_loc_init(qs_env, qs_loc_env, localize_section, mos_localized, do_homo, do_mo_cubes, mo_loc_history, evals, tot_zeff_corr, do_mixed)
initializes everything needed for localization of the molecular orbitals
Definition qs_loc_utils.F:881
qs_local_properties
Routines for calculating local energy and stress tensor.
Definition qs_local_properties.F:14
qs_local_properties::qs_local_stress
subroutine, public qs_local_stress(qs_env, stress_tensor, beta)
Routine to calculate the local stress.
Definition qs_local_properties.F:263
qs_local_properties::qs_local_energy
subroutine, public qs_local_energy(qs_env, energy_density)
Routine to calculate the local energy.
Definition qs_local_properties.F:80
qs_mo_io
Definition and initialisation of the mo data type.
Definition qs_mo_io.F:21
qs_mo_io::write_dm_binary_restart
subroutine, public write_dm_binary_restart(mo_array, dft_section, tmpl_matrix)
calculates density matrix from mo set and writes the density matrix into a binary restart file
Definition qs_mo_io.F:184
qs_mo_methods
collects routines that perform operations directly related to MOs
Definition qs_mo_methods.F:14
qs_mo_methods::make_mo_eig
subroutine, public make_mo_eig(mos, nspins, ks_rmpv, scf_control, mo_derivs, admm_env, hairy_probes, probe)
Calculate KS eigenvalues starting from OF MOS.
Definition qs_mo_methods.F:826
qs_mo_occupation
Set occupation of molecular orbitals.
Definition qs_mo_occupation.F:15
qs_mo_types
Definition and initialisation of the mo data type.
Definition qs_mo_types.F:22
qs_mo_types::get_mo_set
subroutine, public get_mo_set(mo_set, maxocc, homo, lfomo, nao, nelectron, n_el_f, nmo, eigenvalues, occupation_numbers, mo_coeff, mo_coeff_b, uniform_occupation, kts, mu, flexible_electron_count, cmo_coeff)
Get the components of a MO set data structure.
Definition qs_mo_types.F:445
qs_moments
Calculates the moment integrals <a|r^m|b> and <a|r x d/dr|b>.
Definition qs_moments.F:14
qs_moments::qs_moment_locop
subroutine, public qs_moment_locop(qs_env, magnetic, nmoments, reference, ref_point, unit_number, vel_reprs, com_nl)
...
Definition qs_moments.F:1944
qs_moments::qs_moment_kpoints
subroutine, public qs_moment_kpoints(qs_env, nmoments, reference, ref_point, max_nmo, unit_number)
Calculate and print dipole moment elements d_nm(k) for k-point calculations.
Definition qs_moments.F:3570
qs_moments::qs_moment_berry_phase
subroutine, public qs_moment_berry_phase(qs_env, magnetic, nmoments, reference, ref_point, unit_number)
...
Definition qs_moments.F:1369
qs_neighbor_list_types
Define the neighbor list data types and the corresponding functionality.
Definition qs_neighbor_list_types.F:17
qs_neighbor_list_types::neighbor_list_iterator_create
subroutine, public neighbor_list_iterator_create(iterator_set, nl, search, nthread)
Neighbor list iterator functions.
Definition qs_neighbor_list_types.F:165
qs_neighbor_list_types::neighbor_list_iterator_release
subroutine, public neighbor_list_iterator_release(iterator_set)
...
Definition qs_neighbor_list_types.F:251
qs_neighbor_list_types::get_neighbor_list_set_p
subroutine, public get_neighbor_list_set_p(neighbor_list_sets, nlist, symmetric)
Return the components of the first neighbor list set.
Definition qs_neighbor_list_types.F:996
qs_neighbor_list_types::neighbor_list_iterate
integer function, public neighbor_list_iterate(iterator_set, mepos)
...
Definition qs_neighbor_list_types.F:351
qs_neighbor_list_types::get_iterator_info
subroutine, public get_iterator_info(iterator_set, mepos, ikind, jkind, nkind, ilist, nlist, inode, nnode, iatom, jatom, r, cell)
...
Definition qs_neighbor_list_types.F:550
qs_operators_ao
Definition qs_operators_ao.F:13
qs_operators_ao::build_lin_mom_matrix
subroutine, public build_lin_mom_matrix(qs_env, matrix, minimum_image)
Calculation of the linear momentum matrix <mu|∂|nu> over Cartesian Gaussian functions.
Definition qs_operators_ao.F:276
qs_ot_eigensolver
an eigen-space solver for the generalised symmetric eigenvalue problem for sparse matrices,...
Definition qs_ot_eigensolver.F:13
qs_ot_eigensolver::ot_eigensolver
subroutine, public ot_eigensolver(matrix_h, matrix_s, matrix_orthogonal_space_fm, matrix_c_fm, preconditioner, eps_gradient, iter_max, size_ortho_space, silent, ot_settings)
...
Definition qs_ot_eigensolver.F:111
qs_pdos
Calculation and writing of projected density of states The DOS is computed per angular momentum and p...
Definition qs_pdos.F:15
qs_pdos::calculate_projected_dos_kp
subroutine, public calculate_projected_dos_kp(qs_env, dft_section, pdos_print_key, write_pdos, write_pdos_curve)
Compute and write broadened projected density of states for k-point calculations.
Definition qs_pdos.F:1073
qs_pdos::calculate_projected_dos
subroutine, public calculate_projected_dos(mo_set, atomic_kind_set, qs_kind_set, particle_set, qs_env, dft_section, ispin, xas_mittle, external_matrix_shalf, unoccupied_orbs, unoccupied_evals, pdos_print_key, write_pdos, write_pdos_curve)
Compute and write projected density of states.
Definition qs_pdos.F:155
qs_quadratic_pseudospectrum
Finite or periodic quadratic pseudospectrum analysis after SCF.
Definition qs_quadratic_pseudospectrum.F:12
qs_quadratic_pseudospectrum::qs_scf_post_quadratic
subroutine, public qs_scf_post_quadratic(qs_env)
Evaluate scans of quadratic gaps and localized joint approximate eigenstates.
Definition qs_quadratic_pseudospectrum.F:64
qs_resp
provides a resp fit for gas phase systems
Definition qs_resp.F:16
qs_resp::resp_fit
subroutine, public resp_fit(qs_env)
performs resp fit and generates RESP charges
Definition qs_resp.F:132
qs_rho0_types
Definition qs_rho0_types.F:8
qs_rho0_types::get_rho0_mpole
subroutine, public get_rho0_mpole(rho0_mpole, g0_h, vg0_h, iat, ikind, lmax_0, l0_ikind, mp_gau_ikind, mp_rho, norm_g0l_h, qlm_gg, qlm_car, qlm_tot, zet0_h, igrid_zet0_s, rpgf0_h, rpgf0_s, max_rpgf0_s, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_s_gs)
...
Definition qs_rho0_types.F:449
qs_rho_atom_types
Definition qs_rho_atom_types.F:8
qs_rho_methods
methods of the rho structure (defined in qs_rho_types)
Definition qs_rho_methods.F:15
qs_rho_methods::qs_rho_update_rho
subroutine, public qs_rho_update_rho(rho_struct, qs_env, rho_xc_external, local_rho_set, task_list_external, task_list_external_soft, pw_env_external, para_env_external)
updates rho_r and rho_g to the rhorho_ao. if use_kinetic_energy_density also computes tau_r and tau_g...
Definition qs_rho_methods.F:381
qs_rho_types
superstucture that hold various representations of the density and keeps track of which ones are vali...
Definition qs_rho_types.F:18
qs_rho_types::qs_rho_get
subroutine, public qs_rho_get(rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_ao_im_kp, rho_r, drho_r, rho_g, drho_g, tau_r, tau_g, rho_r_valid, drho_r_valid, rho_g_valid, drho_g_valid, tau_r_valid, tau_g_valid, tot_rho_r, tot_rho_g, rho_r_sccs, soft_valid, complex_rho_ao)
returns info about the density described by this object. If some representation is not available an e...
Definition qs_rho_types.F:229
qs_scf_csr_write
Functions to print the KS and S matrix in the CSR format to file.
Definition qs_scf_csr_write.F:14
qs_scf_csr_write::write_s_matrix_csr
subroutine, public write_s_matrix_csr(qs_env, input)
writing the overlap matrix in csr format into a file
Definition qs_scf_csr_write.F:126
qs_scf_csr_write::write_ks_matrix_csr
subroutine, public write_ks_matrix_csr(qs_env, input)
writing the KS matrix in csr format into a file
Definition qs_scf_csr_write.F:76
qs_scf_csr_write::write_p_matrix_csr
subroutine, public write_p_matrix_csr(qs_env, input)
writing the density matrix in csr format into a file
Definition qs_scf_csr_write.F:175
qs_scf_csr_write::write_hcore_matrix_csr
subroutine, public write_hcore_matrix_csr(qs_env, input)
writing the core Hamiltonian matrix in csr format into a file
Definition qs_scf_csr_write.F:226
qs_scf_output
Definition qs_scf_output.F:8
qs_scf_output::qs_scf_write_mos
subroutine, public qs_scf_write_mos(qs_env, scf_env, final_mos)
Write the MO eigenvector, eigenvalues, and occupation numbers to the output unit.
Definition qs_scf_output.F:190
qs_scf_post_gpw
Does all kind of post scf calculations for GPW/GAPW.
Definition qs_scf_post_gpw.F:15
qs_scf_post_gpw::make_lumo_gpw
subroutine, public make_lumo_gpw(qs_env, scf_env, unoccupied_orbs, unoccupied_evals, nlumo, nlumos)
Gets the LUMOs and their eigenvalues for all spin channels.
Definition qs_scf_post_gpw.F:1273
qs_scf_post_gpw::write_mo_free_results
subroutine, public write_mo_free_results(qs_env)
Write QS results always available (if switched on through the print_keys) Can be called from ls_scf.
Definition qs_scf_post_gpw.F:2604
qs_scf_post_gpw::get_effective_core_charges
subroutine get_effective_core_charges(qs_env, zcharge)
Collects the effective core charge for every atom in a QS environment.
Definition qs_scf_post_gpw.F:297
qs_scf_post_gpw::qs_scf_post_moments
subroutine, public qs_scf_post_moments(input, logger, qs_env, output_unit)
Computes and prints electric moments.
Definition qs_scf_post_gpw.F:1676
qs_scf_post_gpw::write_mo_dependent_results
subroutine, public write_mo_dependent_results(qs_env, scf_env)
Write QS results available if MO's are present (if switched on through the print_keys) Writes only MO...
Definition qs_scf_post_gpw.F:2269
qs_scf_post_gpw::scf_post_calculation_gpw
subroutine, public scf_post_calculation_gpw(qs_env, wf_type, do_mp2)
collects possible post - scf calculations and prints info / computes properties.
Definition qs_scf_post_gpw.F:666
qs_scf_types
module that contains the definitions of the scf types
Definition qs_scf_types.F:14
qs_scf_types::ot_method_nr
integer, parameter, public ot_method_nr
Definition qs_scf_types.F:54
qs_scf_wfn_mix
Does all kind of post scf calculations for GPW/GAPW.
Definition qs_scf_wfn_mix.F:14
qs_scf_wfn_mix::wfn_mix
subroutine, public wfn_mix(mos, particle_set, dft_section, qs_kind_set, para_env, output_unit, unoccupied_orbs, scf_env, matrix_s, marked_states, for_rtp)
writes a new 'mixed' set of mos to restart file, without touching the current MOs
Definition qs_scf_wfn_mix.F:75
qs_spectral_localizer
Post-SCF finite-system spectral localizers and analytic AO position export.
Definition qs_spectral_localizer.F:12
qs_spectral_localizer::qs_scf_post_localizer
subroutine, public qs_scf_post_localizer(qs_env)
Export finite AO positions and optionally evaluate localizers after SCF.
Definition qs_spectral_localizer.F:79
qs_subsys_types
types that represent a quickstep subsys
Definition qs_subsys_types.F:12
qs_subsys_types::qs_subsys_get
subroutine, public qs_subsys_get(subsys, atomic_kinds, atomic_kind_set, particles, particle_set, local_particles, molecules, molecule_set, molecule_kinds, molecule_kind_set, local_molecules, para_env, colvar_p, shell_particles, core_particles, gci, multipoles, natom, nparticle, ncore, nshell, nkind, atprop, virial, results, cell, cell_ref, use_ref_cell, energy, force, qs_kind_set, cp_subsys, nelectron_total, nelectron_spin)
...
Definition qs_subsys_types.F:137
qs_wannier90
Interface to Wannier90 code.
Definition qs_wannier90.F:14
qs_wannier90::wannier90_interface
subroutine, public wannier90_interface(input, logger, qs_env)
...
Definition qs_wannier90.F:142
s_square_methods
Methods related to (\cal S)^2 (i.e. spin).
Definition s_square_methods.F:15
s_square_methods::compute_s_square
subroutine, public compute_s_square(mos, matrix_s, s_square, s_square_ideal, mo_derivs, strength)
Compute the expectation value <(\cal S)^2> of the single determinant defined by the spin up (alpha) a...
Definition s_square_methods.F:66
scf_control_types
parameters that control an scf iteration
Definition scf_control_types.F:17
stm_images
Calculation of STM image as post processing of an electronic structure calculation,...
Definition stm_images.F:15
stm_images::th_stm_image
subroutine, public th_stm_image(qs_env, stm_section, particles, unoccupied_orbs, unoccupied_evals)
Driver for the calculation of STM image, as post processing of a ground-state electronic structure ca...
Definition stm_images.F:90
transport
routines for DFT+NEGF calculations (coupling with the quantum transport code OMEN)
Definition transport.F:19
transport::qs_scf_post_transport
subroutine, public qs_scf_post_transport(qs_env)
post scf calculations for transport
Definition transport.F:746
trexio_utils
The module to read/write TREX IO files for interfacing CP2K with other programs.
Definition trexio_utils.F:16
trexio_utils::write_trexio
subroutine, public write_trexio(qs_env, trexio_section, energy_derivative)
Write a trexio file.
Definition trexio_utils.F:137
virial_types
Definition virial_types.F:13
voronoi_interface
Interface for Voronoi Integration and output of BQB files.
Definition voronoi_interface.F:14
voronoi_interface::entry_voronoi_or_bqb
subroutine, public entry_voronoi_or_bqb(do_voro, do_bqb, input_voro, input_bqb, unit_voro, qs_env, rspace_pw)
Does a Voronoi integration of density or stores the density to compressed BQB format.
Definition voronoi_interface.F:315
xray_diffraction
Definition xray_diffraction.F:16
xray_diffraction::xray_diffraction_spectrum
subroutine, public xray_diffraction_spectrum(qs_env, unit_number, q_max)
Calculate the coherent X-ray diffraction spectrum using the total electronic density in reciprocal sp...
Definition xray_diffraction.F:63
admm_types::admm_type
stores some data used in wavefunction fitting
Definition admm_types.F:120
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
basis_set_types::gto_basis_set_p_type
Definition basis_set_types.F:94
basis_set_types::gto_basis_set_type
Definition basis_set_types.F:72
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:60
cp_array_utils::cp_1d_r_p_type
represent a pointer to a 1d array
Definition cp_array_utils.F:99
cp_blacs_env::cp_blacs_env_type
represent a blacs multidimensional parallel environment (for the mpi corrispective see cp_paratypes/m...
Definition cp_blacs_env.F:53
cp_control_types::dft_control_type
Definition cp_control_types.F:787
cp_control_types::rtp_control_type
Definition cp_control_types.F:95
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:172
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:176
cp_fm_struct::cp_fm_struct_type
keeps the information about the structure of a full matrix
Definition cp_fm_struct.F:82
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:114
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
cp_result_types::cp_result_type
contains arbitrary information which need to be stored
Definition cp_result_types.F:73
hirshfeld_types::hirshfeld_type
quantities needed for a Hirshfeld based partitioning of real space
Definition hirshfeld_types.F:36
iao_types::iao_env_type
Definition iao_types.F:60
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:196
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:768
molecule_types::molecule_type
Definition molecule_types.F:160
particle_list_types::particle_list_type
represent a list of objects
Definition particle_list_types.F:46
particle_types::particle_type
Definition particle_types.F:35
preconditioner_types::preconditioner_type
Definition preconditioner_types.F:60
pw_env_types::pw_env_type
contained for different pw related things
Definition pw_env_types.F:70
pw_poisson_types::pw_poisson_type
environment for the poisson solver
Definition pw_poisson_types.F:123
pw_pool_types::pw_pool_p_type
to create arrays of pools
Definition pw_pool_types.F:135
pw_pool_types::pw_pool_type
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition pw_pool_types.F:83
pw_types::pw_c1d_gs_type
Definition pw_types.F:127
pw_types::pw_r3d_rs_type
Definition pw_types.F:62
qs_charges_types::qs_charges_type
Container for information about total charges on the grids.
Definition qs_charges_types.F:41
qs_energy_types::qs_energy_type
Definition qs_energy_types.F:25
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:224
qs_grid_atom::grid_atom_type
Definition qs_grid_atom.F:44
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:190
qs_loc_types::qs_loc_env_type
contains all the info needed by quickstep to calculate the spread of a selected set of orbitals and i...
Definition qs_loc_types.F:81
qs_mo_types::mo_set_type
Definition qs_mo_types.F:53
qs_neighbor_list_types::neighbor_list_iterator_p_type
Definition qs_neighbor_list_types.F:117
qs_neighbor_list_types::neighbor_list_set_p_type
Definition qs_neighbor_list_types.F:67
qs_rho0_types::mpole_rho_atom
Definition qs_rho0_types.F:35
qs_rho0_types::rho0_mpole_type
Definition qs_rho0_types.F:52
qs_rho_atom_types::rho_atom_type
Definition qs_rho_atom_types.F:23
qs_rho_types::qs_rho_type
keeps the density in various representations, keeping track of which ones are valid.
Definition qs_rho_types.F:62
qs_scf_types::qs_scf_env_type
Definition qs_scf_types.F:100
qs_subsys_types::qs_subsys_type
Definition qs_subsys_types.F:56
scf_control_types::scf_control_type
Definition scf_control_types.F:135
virial_types::virial_type
Definition virial_types.F:26