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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 2000-2024 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Does all kind of post scf calculations for GPW/GAPW
10!> \par History
11!> Started as a copy from the relevant part of qs_scf
12!> Start to adapt for k-points [07.2015, JGH]
13!> \author Joost VandeVondele (10.2003)
14! **************************************************************************************************
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 cell_types, ONLY: cell_type
26 USE cp_array_utils, ONLY: cp_1d_r_p_type
27 USE cp_blacs_env, ONLY: cp_blacs_env_type
28 USE cp_control_types, ONLY: dft_control_type
29 USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
30 dbcsr_deallocate_matrix_set
31 USE cp_dbcsr_output, ONLY: cp_dbcsr_write_sparse_matrix
32 USE cp_ddapc_util, ONLY: get_ddapc
33 USE cp_fm_diag, ONLY: choose_eigv_solver
34 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
35 cp_fm_struct_release,&
36 cp_fm_struct_type
37 USE cp_fm_types, ONLY: cp_fm_create,&
38 cp_fm_get_info,&
39 cp_fm_init_random,&
40 cp_fm_release,&
41 cp_fm_to_fm,&
42 cp_fm_type
43 USE cp_log_handling, ONLY: cp_get_default_logger,&
44 cp_logger_get_default_io_unit,&
45 cp_logger_type,&
46 cp_to_string
47 USE cp_output_handling, ONLY: cp_p_file,&
48 cp_print_key_finished_output,&
49 cp_print_key_should_output,&
50 cp_print_key_unit_nr
51 USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube
52 USE dbcsr_api, ONLY: dbcsr_add,&
53 dbcsr_p_type,&
54 dbcsr_type
55 USE dct, ONLY: pw_shrink
56 USE ed_analysis, ONLY: edmf_analysis
57 USE et_coupling_types, ONLY: set_et_coupling_type
58 USE hfx_ri, ONLY: print_ri_hfx
59 USE hirshfeld_methods, ONLY: comp_hirshfeld_charges,&
60 comp_hirshfeld_i_charges,&
61 create_shape_function,&
62 save_hirshfeld_charges,&
63 write_hirshfeld_charges
64 USE hirshfeld_types, ONLY: create_hirshfeld_type,&
65 hirshfeld_type,&
66 release_hirshfeld_type,&
67 set_hirshfeld_info
68 USE iao_analysis, ONLY: iao_wfn_analysis
69 USE iao_types, ONLY: iao_env_type,&
70 iao_read_input
71 USE input_constants, ONLY: &
72 do_loc_both, do_loc_homo, do_loc_jacobi, do_loc_lumo, do_loc_mixed, do_loc_none, &
73 ot_precond_full_all, radius_covalent, radius_user, ref_charge_atomic, ref_charge_mulliken
74 USE input_section_types, ONLY: section_get_ival,&
75 section_get_ivals,&
76 section_get_lval,&
77 section_get_rval,&
78 section_vals_get,&
79 section_vals_get_subs_vals,&
80 section_vals_type,&
81 section_vals_val_get
82 USE kinds, ONLY: default_path_length,&
83 default_string_length,&
84 dp
85 USE kpoint_types, ONLY: kpoint_type
86 USE lapack, ONLY: lapack_sgesv
87 USE mao_wfn_analysis, ONLY: mao_analysis
88 USE mathconstants, ONLY: pi
89 USE memory_utilities, ONLY: reallocate
90 USE message_passing, ONLY: mp_para_env_type
91 USE minbas_wfn_analysis, ONLY: minbas_analysis
92 USE molden_utils, ONLY: write_mos_molden
93 USE molecule_types, ONLY: molecule_type
94 USE mulliken, ONLY: mulliken_charges
95 USE orbital_pointers, ONLY: indso
96 USE particle_list_types, ONLY: particle_list_type
97 USE particle_types, ONLY: particle_type
98 USE physcon, ONLY: angstrom,&
99 evolt
100 USE population_analyses, ONLY: lowdin_population_analysis,&
101 mulliken_population_analysis
102 USE preconditioner_types, ONLY: preconditioner_type
103 USE ps_implicit_types, ONLY: mixed_bc,&
104 mixed_periodic_bc,&
105 neumann_bc,&
106 periodic_bc
107 USE pw_env_types, ONLY: pw_env_get,&
108 pw_env_type
109 USE pw_grids, ONLY: get_pw_grid_info
110 USE pw_methods, ONLY: pw_axpy,&
111 pw_copy,&
112 pw_derive,&
113 pw_integrate_function,&
114 pw_scale,&
115 pw_transfer,&
116 pw_zero
117 USE pw_poisson_methods, ONLY: pw_poisson_solve
118 USE pw_poisson_types, ONLY: pw_poisson_implicit,&
119 pw_poisson_type
120 USE pw_pool_types, ONLY: pw_pool_p_type,&
121 pw_pool_type
122 USE pw_types, ONLY: pw_c1d_gs_type,&
123 pw_r3d_rs_type
124 USE qs_chargemol, ONLY: write_wfx
125 USE qs_collocate_density, ONLY: calculate_rho_resp_all,&
126 calculate_wavefunction
127 USE qs_commutators, ONLY: build_com_hr_matrix
128 USE qs_core_energies, ONLY: calculate_ptrace
129 USE qs_dos, ONLY: calculate_dos,&
130 calculate_dos_kp
131 USE qs_electric_field_gradient, ONLY: qs_efg_calc
132 USE qs_elf_methods, ONLY: qs_elf_calc
133 USE qs_energy_types, ONLY: qs_energy_type
134 USE qs_energy_window, ONLY: energy_windows
135 USE qs_environment_types, ONLY: get_qs_env,&
136 qs_environment_type,&
137 set_qs_env
138 USE qs_epr_hyp, ONLY: qs_epr_hyp_calc
139 USE qs_grid_atom, ONLY: grid_atom_type
140 USE qs_integral_utils, ONLY: basis_set_list_setup
141 USE qs_kind_types, ONLY: get_qs_kind,&
142 qs_kind_type
143 USE qs_ks_methods, ONLY: calc_rho_tot_gspace,&
144 qs_ks_update_qs_env
145 USE qs_ks_types, ONLY: qs_ks_did_change
146 USE qs_loc_dipole, ONLY: loc_dipole
147 USE qs_loc_states, ONLY: get_localization_info
148 USE qs_loc_types, ONLY: qs_loc_env_create,&
149 qs_loc_env_release,&
150 qs_loc_env_type
151 USE qs_loc_utils, ONLY: loc_write_restart,&
152 qs_loc_control_init,&
153 qs_loc_env_init,&
154 qs_loc_init,&
155 retain_history
156 USE qs_local_properties, ONLY: qs_local_energy,&
157 qs_local_stress
158 USE qs_mo_io, ONLY: write_dm_binary_restart
159 USE qs_mo_methods, ONLY: calculate_subspace_eigenvalues,&
160 make_mo_eig
161 USE qs_mo_occupation, ONLY: set_mo_occupation
162 USE qs_mo_types, ONLY: get_mo_set,&
163 mo_set_type
164 USE qs_moments, ONLY: qs_moment_berry_phase,&
165 qs_moment_locop
166 USE qs_neighbor_list_types, ONLY: get_iterator_info,&
167 get_neighbor_list_set_p,&
168 neighbor_list_iterate,&
169 neighbor_list_iterator_create,&
170 neighbor_list_iterator_p_type,&
171 neighbor_list_iterator_release,&
172 neighbor_list_set_p_type
173 USE qs_ot_eigensolver, ONLY: ot_eigensolver
174 USE qs_pdos, ONLY: calculate_projected_dos
175 USE qs_resp, ONLY: resp_fit
176 USE qs_rho0_types, ONLY: get_rho0_mpole,&
177 mpole_rho_atom,&
178 rho0_mpole_type
179 USE qs_rho_atom_types, ONLY: rho_atom_type
180 USE qs_rho_methods, ONLY: qs_rho_update_rho
181 USE qs_rho_types, ONLY: qs_rho_get,&
182 qs_rho_type
183 USE qs_scf_csr_write, ONLY: write_ks_matrix_csr,&
184 write_s_matrix_csr
185 USE qs_scf_output, ONLY: qs_scf_write_mos
186 USE qs_scf_types, ONLY: ot_method_nr,&
187 qs_scf_env_type
188 USE qs_scf_wfn_mix, ONLY: wfn_mix
189 USE qs_subsys_types, ONLY: qs_subsys_get,&
190 qs_subsys_type
191 USE qs_wannier90, ONLY: wannier90_interface
192 USE s_square_methods, ONLY: compute_s_square
193 USE scf_control_types, ONLY: scf_control_type
194 USE stm_images, ONLY: th_stm_image
195 USE transport, ONLY: qs_scf_post_transport
196 USE virial_types, ONLY: virial_type
197 USE voronoi_interface, ONLY: entry_voronoi_or_bqb
198 USE xray_diffraction, ONLY: calculate_rhotot_elec_gspace,&
199 xray_diffraction_spectrum
200#include "./base/base_uses.f90"
201
202 IMPLICIT NONE
203 PRIVATE
204
205 ! Global parameters
206 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_scf_post_gpw'
207 PUBLIC :: scf_post_calculation_gpw, &
208 qs_scf_post_moments, &
209 write_mo_dependent_results, &
210 write_mo_free_results
211
212 PUBLIC :: make_lumo_gpw
213
214! **************************************************************************************************
215
216CONTAINS
217
218! **************************************************************************************************
219!> \brief collects possible post - scf calculations and prints info / computes properties.
220!> \param qs_env the qs_env in which the qs_env lives
221!> \param wf_type ...
222!> \param do_mp2 ...
223!> \par History
224!> 02.2003 created [fawzi]
225!> 10.2004 moved here from qs_scf [Joost VandeVondele]
226!> started splitting out different subroutines
227!> 10.2015 added header for wave-function correlated methods [Vladimir Rybkin]
228!> \author fawzi
229!> \note
230!> this function changes mo_eigenvectors and mo_eigenvalues, depending on the print keys.
231!> In particular, MO_CUBES causes the MOs to be rotated to make them eigenstates of the KS
232!> matrix, and mo_eigenvalues is updated accordingly. This can, for unconverged wavefunctions,
233!> change afterwards slightly the forces (hence small numerical differences between MD
234!> with and without the debug print level). Ideally this should not happen...
235! **************************************************************************************************
236 SUBROUTINE scf_post_calculation_gpw(qs_env, wf_type, do_mp2)
237
238 TYPE(qs_environment_type), POINTER :: qs_env
239 CHARACTER(6), OPTIONAL :: wf_type
240 LOGICAL, OPTIONAL :: do_mp2
241
242 CHARACTER(len=*), PARAMETER :: routinen = 'scf_post_calculation_gpw'
243
244 INTEGER :: handle, homo, ispin, min_lumos, n_rep, nchk_nmoloc, nhomo, nlumo, nlumo_stm, &
245 nlumo_tddft, nlumos, nmo, nspins, output_unit, unit_nr
246 INTEGER, DIMENSION(:, :, :), POINTER :: marked_states
247 LOGICAL :: check_write, compute_lumos, do_homo, do_kpoints, do_mixed, do_mo_cubes, do_stm, &
248 do_wannier_cubes, has_homo, has_lumo, loc_explicit, loc_print_explicit, my_do_mp2, &
249 my_localized_wfn, p_loc, p_loc_homo, p_loc_lumo, p_loc_mixed
250 REAL(dp) :: e_kin
251 REAL(kind=dp) :: gap, homo_lumo(2, 2), total_zeff_corr
252 REAL(kind=dp), DIMENSION(:), POINTER :: mo_eigenvalues
253 TYPE(admm_type), POINTER :: admm_env
254 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
255 TYPE(cp_1d_r_p_type), DIMENSION(:), POINTER :: mixed_evals, occupied_evals, &
256 unoccupied_evals, unoccupied_evals_stm
257 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: mixed_orbs, occupied_orbs
258 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:), &
259 TARGET :: homo_localized, lumo_localized, &
260 mixed_localized
261 TYPE(cp_fm_type), DIMENSION(:), POINTER :: lumo_ptr, mo_loc_history, &
262 unoccupied_orbs, unoccupied_orbs_stm
263 TYPE(cp_fm_type), POINTER :: mo_coeff
264 TYPE(cp_logger_type), POINTER :: logger
265 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_rmpv, matrix_p_mp2, matrix_s, &
266 mo_derivs
267 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: kinetic_m, rho_ao
268 TYPE(dft_control_type), POINTER :: dft_control
269 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
270 TYPE(molecule_type), POINTER :: molecule_set(:)
271 TYPE(mp_para_env_type), POINTER :: para_env
272 TYPE(particle_list_type), POINTER :: particles
273 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
274 TYPE(pw_c1d_gs_type) :: wf_g
275 TYPE(pw_env_type), POINTER :: pw_env
276 TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: pw_pools
277 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
278 TYPE(pw_r3d_rs_type) :: wf_r
279 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
280 TYPE(qs_loc_env_type), POINTER :: qs_loc_env_homo, qs_loc_env_lumo, &
281 qs_loc_env_mixed
282 TYPE(qs_rho_type), POINTER :: rho
283 TYPE(qs_scf_env_type), POINTER :: scf_env
284 TYPE(qs_subsys_type), POINTER :: subsys
285 TYPE(scf_control_type), POINTER :: scf_control
286 TYPE(section_vals_type), POINTER :: dft_section, input, loc_print_section, &
287 localize_section, print_key, &
288 stm_section
289
290 CALL timeset(routinen, handle)
291
292 logger => cp_get_default_logger()
293 output_unit = cp_logger_get_default_io_unit(logger)
294
295 ! Print out the type of wavefunction to distinguish between SCF and post-SCF
296 my_do_mp2 = .false.
297 IF (PRESENT(do_mp2)) my_do_mp2 = do_mp2
298 IF (PRESENT(wf_type)) THEN
299 IF (output_unit > 0) THEN
300 WRITE (unit=output_unit, fmt='(/,(T1,A))') repeat("-", 40)
301 WRITE (unit=output_unit, fmt='(/,(T3,A,T19,A,T25,A))') "Properties from ", wf_type, " density"
302 WRITE (unit=output_unit, fmt='(/,(T1,A))') repeat("-", 40)
303 END IF
304 END IF
305
306 ! Writes the data that is already available in qs_env
307 CALL get_qs_env(qs_env, scf_env=scf_env)
308 CALL write_available_results(qs_env, scf_env)
309
310 my_localized_wfn = .false.
311 NULLIFY (admm_env, dft_control, pw_env, auxbas_pw_pool, pw_pools, mos, rho, &
312 mo_coeff, ks_rmpv, matrix_s, qs_loc_env_homo, qs_loc_env_lumo, scf_control, &
313 unoccupied_orbs, mo_eigenvalues, unoccupied_evals, &
314 unoccupied_evals_stm, molecule_set, mo_derivs, &
315 subsys, particles, input, print_key, kinetic_m, marked_states, &
316 mixed_evals, qs_loc_env_mixed)
317 NULLIFY (lumo_ptr, rho_ao)
318
319 has_homo = .false.
320 has_lumo = .false.
321 p_loc = .false.
322 p_loc_homo = .false.
323 p_loc_lumo = .false.
324 p_loc_mixed = .false.
325
326 cpassert(ASSOCIATED(scf_env))
327 cpassert(ASSOCIATED(qs_env))
328 ! Here we start with data that needs a postprocessing...
329 CALL get_qs_env(qs_env, &
330 dft_control=dft_control, &
331 molecule_set=molecule_set, &
332 scf_control=scf_control, &
333 do_kpoints=do_kpoints, &
334 input=input, &
335 subsys=subsys, &
336 rho=rho, &
337 pw_env=pw_env, &
338 particle_set=particle_set, &
339 atomic_kind_set=atomic_kind_set, &
340 qs_kind_set=qs_kind_set)
341 CALL qs_subsys_get(subsys, particles=particles)
342
343 CALL qs_rho_get(rho, rho_ao_kp=rho_ao)
344
345 IF (my_do_mp2) THEN
346 ! Get the HF+MP2 density
347 CALL get_qs_env(qs_env, matrix_p_mp2=matrix_p_mp2)
348 DO ispin = 1, dft_control%nspins
349 CALL dbcsr_add(rho_ao(ispin, 1)%matrix, matrix_p_mp2(ispin)%matrix, 1.0_dp, 1.0_dp)
350 END DO
351 CALL qs_rho_update_rho(rho, qs_env=qs_env)
352 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.true.)
353 ! In MP2 case update the Hartree potential
354 CALL update_hartree_with_mp2(rho, qs_env)
355 END IF
356
357 ! **** the kinetic energy
358 IF (cp_print_key_should_output(logger%iter_info, input, &
359 "DFT%PRINT%KINETIC_ENERGY") /= 0) THEN
360 CALL get_qs_env(qs_env, kinetic_kp=kinetic_m)
361 cpassert(ASSOCIATED(kinetic_m))
362 cpassert(ASSOCIATED(kinetic_m(1, 1)%matrix))
363 CALL calculate_ptrace(kinetic_m, rho_ao, e_kin, dft_control%nspins)
364 unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%KINETIC_ENERGY", &
365 extension=".Log")
366 IF (unit_nr > 0) THEN
367 WRITE (unit_nr, '(T3,A,T55,F25.14)') "Electronic kinetic energy:", e_kin
368 END IF
369 CALL cp_print_key_finished_output(unit_nr, logger, input, &
370 "DFT%PRINT%KINETIC_ENERGY")
371 END IF
372
373 ! Atomic Charges that require further computation
374 CALL qs_scf_post_charges(input, logger, qs_env)
375
376 ! Moments of charge distribution
377 CALL qs_scf_post_moments(input, logger, qs_env, output_unit)
378
379 ! Determine if we need to computer properties using the localized centers
380 dft_section => section_vals_get_subs_vals(input, "DFT")
381 localize_section => section_vals_get_subs_vals(dft_section, "LOCALIZE")
382 loc_print_section => section_vals_get_subs_vals(localize_section, "PRINT")
383 CALL section_vals_get(localize_section, explicit=loc_explicit)
384 CALL section_vals_get(loc_print_section, explicit=loc_print_explicit)
385
386 ! Print_keys controlled by localization
387 IF (loc_print_explicit) THEN
388 print_key => section_vals_get_subs_vals(loc_print_section, "MOLECULAR_DIPOLES")
389 p_loc = btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)
390 print_key => section_vals_get_subs_vals(loc_print_section, "TOTAL_DIPOLE")
391 p_loc = p_loc .OR. btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)
392 print_key => section_vals_get_subs_vals(loc_print_section, "WANNIER_CENTERS")
393 p_loc = p_loc .OR. btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)
394 print_key => section_vals_get_subs_vals(loc_print_section, "WANNIER_SPREADS")
395 p_loc = p_loc .OR. btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)
396 print_key => section_vals_get_subs_vals(loc_print_section, "WANNIER_CUBES")
397 p_loc = p_loc .OR. btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)
398 print_key => section_vals_get_subs_vals(loc_print_section, "MOLECULAR_STATES")
399 p_loc = p_loc .OR. btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)
400 print_key => section_vals_get_subs_vals(loc_print_section, "MOLECULAR_MOMENTS")
401 p_loc = p_loc .OR. btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)
402 ELSE
403 p_loc = .false.
404 END IF
405 IF (loc_explicit) THEN
406 p_loc_homo = (section_get_ival(localize_section, "STATES") == do_loc_homo .OR. &
407 section_get_ival(localize_section, "STATES") == do_loc_both) .AND. p_loc
408 p_loc_lumo = (section_get_ival(localize_section, "STATES") == do_loc_lumo .OR. &
409 section_get_ival(localize_section, "STATES") == do_loc_both) .AND. p_loc
410 p_loc_mixed = (section_get_ival(localize_section, "STATES") == do_loc_mixed) .AND. p_loc
411 CALL section_vals_val_get(localize_section, "LIST_UNOCCUPIED", n_rep_val=n_rep)
412 ELSE
413 p_loc_homo = .false.
414 p_loc_lumo = .false.
415 p_loc_mixed = .false.
416 n_rep = 0
417 END IF
418
419 IF (n_rep == 0 .AND. p_loc_lumo) THEN
420 CALL cp_abort(__location__, "No LIST_UNOCCUPIED was specified, "// &
421 "therefore localization of unoccupied states will be skipped!")
422 p_loc_lumo = .false.
423 END IF
424 print_key => section_vals_get_subs_vals(loc_print_section, "WANNIER_STATES")
425 p_loc = p_loc .OR. btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)
426
427 ! Control for STM
428 stm_section => section_vals_get_subs_vals(input, "DFT%PRINT%STM")
429 CALL section_vals_get(stm_section, explicit=do_stm)
430 nlumo_stm = 0
431 IF (do_stm) nlumo_stm = section_get_ival(stm_section, "NLUMO")
432
433 ! check for CUBES (MOs and WANNIERS)
434 do_mo_cubes = btest(cp_print_key_should_output(logger%iter_info, dft_section, "PRINT%MO_CUBES") &
435 , cp_p_file)
436 IF (loc_print_explicit) THEN
437 do_wannier_cubes = btest(cp_print_key_should_output(logger%iter_info, loc_print_section, &
438 "WANNIER_CUBES"), cp_p_file)
439 ELSE
440 do_wannier_cubes = .false.
441 END IF
442 nlumo = section_get_ival(dft_section, "PRINT%MO_CUBES%NLUMO")
443 nhomo = section_get_ival(dft_section, "PRINT%MO_CUBES%NHOMO")
444 nlumo_tddft = 0
445 IF (dft_control%do_tddfpt_calculation) THEN
446 nlumo_tddft = section_get_ival(dft_section, "TDDFPT%NLUMO")
447 END IF
448
449 ! Setup the grids needed to compute a wavefunction given a vector..
450 IF (((do_mo_cubes .OR. do_wannier_cubes) .AND. (nlumo /= 0 .OR. nhomo /= 0)) .OR. p_loc) THEN
451 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
452 pw_pools=pw_pools)
453 CALL auxbas_pw_pool%create_pw(wf_r)
454 CALL auxbas_pw_pool%create_pw(wf_g)
455 END IF
456
457 IF (dft_control%restricted) THEN
458 !For ROKS usefull only first term
459 nspins = 1
460 ELSE
461 nspins = dft_control%nspins
462 END IF
463 !Some info about ROKS
464 IF (dft_control%restricted .AND. (do_mo_cubes .OR. p_loc_homo)) THEN
465 CALL cp_abort(__location__, "Unclear how we define MOs / localization in the restricted case ... ")
466 ! It is possible to obtain Wannier centers for ROKS without rotations for SINGLE OCCUPIED ORBITALS
467 END IF
468 ! Makes the MOs eigenstates, computes eigenvalues, write cubes
469 IF (do_kpoints) THEN
470 IF (do_mo_cubes) THEN
471 cpwarn("Print MO cubes not implemented for k-point calculations")
472 END IF
473 ELSE
474 CALL get_qs_env(qs_env, &
475 mos=mos, &
476 matrix_ks=ks_rmpv)
477 IF ((do_mo_cubes .AND. nhomo /= 0) .OR. do_stm .OR. dft_control%do_tddfpt_calculation) THEN
478 CALL get_qs_env(qs_env, mo_derivs=mo_derivs)
479 IF (dft_control%do_admm) THEN
480 CALL get_qs_env(qs_env, admm_env=admm_env)
481 CALL make_mo_eig(mos, nspins, ks_rmpv, scf_control, mo_derivs, admm_env=admm_env)
482 ELSE
483 CALL make_mo_eig(mos, nspins, ks_rmpv, scf_control, mo_derivs)
484 END IF
485 DO ispin = 1, dft_control%nspins
486 CALL get_mo_set(mo_set=mos(ispin), eigenvalues=mo_eigenvalues, homo=homo)
487 homo_lumo(ispin, 1) = mo_eigenvalues(homo)
488 END DO
489 has_homo = .true.
490 END IF
491 IF (do_mo_cubes .AND. nhomo /= 0) THEN
492 DO ispin = 1, nspins
493 ! Prints the cube files of OCCUPIED ORBITALS
494 CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, &
495 eigenvalues=mo_eigenvalues, homo=homo, nmo=nmo)
496 CALL qs_scf_post_occ_cubes(input, dft_section, dft_control, logger, qs_env, &
497 mo_coeff, wf_g, wf_r, particles, homo, ispin)
498 END DO
499 END IF
500 END IF
501
502 ! Initialize the localization environment, needed e.g. for wannier functions and molecular states
503 ! Gets localization info for the occupied orbs
504 ! - Possibly gets wannier functions
505 ! - Possibly gets molecular states
506 IF (p_loc_homo) THEN
507 IF (do_kpoints) THEN
508 cpwarn("Localization not implemented for k-point calculations!!")
509 ELSEIF (dft_control%restricted &
510 .AND. (section_get_ival(localize_section, "METHOD") .NE. do_loc_none) &
511 .AND. (section_get_ival(localize_section, "METHOD") .NE. do_loc_jacobi)) THEN
512 cpabort("ROKS works only with LOCALIZE METHOD NONE or JACOBI")
513 ELSE
514 ALLOCATE (occupied_orbs(dft_control%nspins))
515 ALLOCATE (occupied_evals(dft_control%nspins))
516 ALLOCATE (homo_localized(dft_control%nspins))
517 DO ispin = 1, dft_control%nspins
518 CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, &
519 eigenvalues=mo_eigenvalues)
520 occupied_orbs(ispin) = mo_coeff
521 occupied_evals(ispin)%array => mo_eigenvalues
522 CALL cp_fm_create(homo_localized(ispin), occupied_orbs(ispin)%matrix_struct)
523 CALL cp_fm_to_fm(occupied_orbs(ispin), homo_localized(ispin))
524 END DO
525
526 CALL get_qs_env(qs_env, mo_loc_history=mo_loc_history)
527 do_homo = .true.
528
529 ALLOCATE (qs_loc_env_homo)
530 CALL qs_loc_env_create(qs_loc_env_homo)
531 CALL qs_loc_control_init(qs_loc_env_homo, localize_section, do_homo=do_homo)
532 CALL qs_loc_init(qs_env, qs_loc_env_homo, localize_section, homo_localized, do_homo, &
533 do_mo_cubes, mo_loc_history=mo_loc_history)
534 CALL get_localization_info(qs_env, qs_loc_env_homo, localize_section, homo_localized, &
535 wf_r, wf_g, particles, occupied_orbs, occupied_evals, marked_states)
536
537 !retain the homo_localized for future use
538 IF (qs_loc_env_homo%localized_wfn_control%use_history) THEN
539 CALL retain_history(mo_loc_history, homo_localized)
540 CALL set_qs_env(qs_env, mo_loc_history=mo_loc_history)
541 END IF
542
543 !write restart for localization of occupied orbitals
544 CALL loc_write_restart(qs_loc_env_homo, loc_print_section, mos, &
545 homo_localized, do_homo)
546 CALL cp_fm_release(homo_localized)
547 DEALLOCATE (occupied_orbs)
548 DEALLOCATE (occupied_evals)
549 ! Print Total Dipole if the localization has been performed
550 IF (qs_loc_env_homo%do_localize) THEN
551 CALL loc_dipole(input, dft_control, qs_loc_env_homo, logger, qs_env)
552 END IF
553 END IF
554 END IF
555
556 ! Gets the lumos, and eigenvalues for the lumos, and localize them if requested
557 IF (do_kpoints) THEN
558 IF (do_mo_cubes .OR. p_loc_lumo) THEN
559 ! nothing at the moment, not implemented
560 cpwarn("Localization and MO related output not implemented for k-point calculations!")
561 END IF
562 ELSE
563 IF (nlumo .GT. -1) THEN
564 nlumo = max(nlumo, nlumo_tddft)
565 END IF
566 compute_lumos = (do_mo_cubes .OR. dft_control%do_tddfpt_calculation) .AND. nlumo .NE. 0
567 compute_lumos = compute_lumos .OR. p_loc_lumo
568
569 DO ispin = 1, dft_control%nspins
570 CALL get_mo_set(mo_set=mos(ispin), homo=homo, nmo=nmo)
571 compute_lumos = compute_lumos .AND. homo == nmo
572 END DO
573
574 IF (do_mo_cubes .AND. .NOT. compute_lumos) THEN
575
576 nlumo = section_get_ival(dft_section, "PRINT%MO_CUBES%NLUMO")
577 DO ispin = 1, dft_control%nspins
578
579 CALL get_mo_set(mo_set=mos(ispin), homo=homo, nmo=nmo, eigenvalues=mo_eigenvalues)
580 IF (nlumo > nmo - homo) THEN
581 ! this case not yet implemented
582 ELSE
583 IF (nlumo .EQ. -1) THEN
584 nlumo = nmo - homo
585 END IF
586 IF (output_unit > 0) WRITE (output_unit, *) " "
587 IF (output_unit > 0) WRITE (output_unit, *) " Lowest eigenvalues of the unoccupied subspace spin ", ispin
588 IF (output_unit > 0) WRITE (output_unit, *) "---------------------------------------------"
589 IF (output_unit > 0) WRITE (output_unit, '(4(1X,1F16.8))') mo_eigenvalues(homo + 1:homo + nlumo)
590
591 ! Prints the cube files of UNOCCUPIED ORBITALS
592 CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff)
593 CALL qs_scf_post_unocc_cubes(input, dft_section, dft_control, logger, qs_env, &
594 mo_coeff, wf_g, wf_r, particles, nlumo, homo, ispin, lumo=homo + 1)
595 END IF
596 END DO
597
598 END IF
599
600 IF (compute_lumos) THEN
601 check_write = .true.
602 min_lumos = nlumo
603 IF (nlumo == 0) check_write = .false.
604 IF (p_loc_lumo) THEN
605 do_homo = .false.
606 ALLOCATE (qs_loc_env_lumo)
607 CALL qs_loc_env_create(qs_loc_env_lumo)
608 CALL qs_loc_control_init(qs_loc_env_lumo, localize_section, do_homo=do_homo)
609 min_lumos = max(maxval(qs_loc_env_lumo%localized_wfn_control%loc_states(:, :)), nlumo)
610 END IF
611
612 ALLOCATE (unoccupied_orbs(dft_control%nspins))
613 ALLOCATE (unoccupied_evals(dft_control%nspins))
614 CALL make_lumo_gpw(qs_env, scf_env, unoccupied_orbs, unoccupied_evals, min_lumos, nlumos)
615 lumo_ptr => unoccupied_orbs
616 DO ispin = 1, dft_control%nspins
617 has_lumo = .true.
618 homo_lumo(ispin, 2) = unoccupied_evals(ispin)%array(1)
619 CALL get_mo_set(mo_set=mos(ispin), homo=homo)
620 IF (check_write) THEN
621 IF (p_loc_lumo .AND. nlumo .NE. -1) nlumos = min(nlumo, nlumos)
622 ! Prints the cube files of UNOCCUPIED ORBITALS
623 CALL qs_scf_post_unocc_cubes(input, dft_section, dft_control, logger, qs_env, &
624 unoccupied_orbs(ispin), wf_g, wf_r, particles, nlumos, homo, ispin)
625 END IF
626 END DO
627
628 ! Save the info for tddfpt calculation
629 IF (dft_control%do_tddfpt_calculation) THEN
630 ALLOCATE (dft_control%tddfpt_control%lumos_eigenvalues(nlumos, dft_control%nspins))
631 DO ispin = 1, dft_control%nspins
632 dft_control%tddfpt_control%lumos_eigenvalues(1:nlumos, ispin) = &
633 unoccupied_evals(ispin)%array(1:nlumos)
634 END DO
635 dft_control%tddfpt_control%lumos => unoccupied_orbs
636 END IF
637
638 IF (p_loc_lumo) THEN
639 ALLOCATE (lumo_localized(dft_control%nspins))
640 DO ispin = 1, dft_control%nspins
641 CALL cp_fm_create(lumo_localized(ispin), unoccupied_orbs(ispin)%matrix_struct)
642 CALL cp_fm_to_fm(unoccupied_orbs(ispin), lumo_localized(ispin))
643 END DO
644 CALL qs_loc_init(qs_env, qs_loc_env_lumo, localize_section, lumo_localized, do_homo, do_mo_cubes, &
645 evals=unoccupied_evals)
646 CALL qs_loc_env_init(qs_loc_env_lumo, qs_loc_env_lumo%localized_wfn_control, qs_env, &
647 loc_coeff=unoccupied_orbs)
648 CALL get_localization_info(qs_env, qs_loc_env_lumo, localize_section, &
649 lumo_localized, wf_r, wf_g, particles, &
650 unoccupied_orbs, unoccupied_evals, marked_states)
651 CALL loc_write_restart(qs_loc_env_lumo, loc_print_section, mos, homo_localized, do_homo, &
652 evals=unoccupied_evals)
653 lumo_ptr => lumo_localized
654 END IF
655 END IF
656
657 IF (has_homo .AND. has_lumo) THEN
658 IF (output_unit > 0) WRITE (output_unit, *) " "
659 DO ispin = 1, dft_control%nspins
660 IF (.NOT. scf_control%smear%do_smear) THEN
661 gap = homo_lumo(ispin, 2) - homo_lumo(ispin, 1)
662 IF (output_unit > 0) WRITE (output_unit, '(T2,A,F12.6)') &
663 "HOMO - LUMO gap [eV] :", gap*evolt
664 END IF
665 END DO
666 END IF
667 END IF
668
669 IF (p_loc_mixed) THEN
670 IF (do_kpoints) THEN
671 cpwarn("Localization not implemented for k-point calculations!!")
672 ELSEIF (dft_control%restricted) THEN
673 IF (output_unit > 0) WRITE (output_unit, *) &
674 " Unclear how we define MOs / localization in the restricted case... skipping"
675 ELSE
676
677 ALLOCATE (mixed_orbs(dft_control%nspins))
678 ALLOCATE (mixed_evals(dft_control%nspins))
679 ALLOCATE (mixed_localized(dft_control%nspins))
680 DO ispin = 1, dft_control%nspins
681 CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, &
682 eigenvalues=mo_eigenvalues)
683 mixed_orbs(ispin) = mo_coeff
684 mixed_evals(ispin)%array => mo_eigenvalues
685 CALL cp_fm_create(mixed_localized(ispin), mixed_orbs(ispin)%matrix_struct)
686 CALL cp_fm_to_fm(mixed_orbs(ispin), mixed_localized(ispin))
687 END DO
688
689 CALL get_qs_env(qs_env, mo_loc_history=mo_loc_history)
690 do_homo = .false.
691 do_mixed = .true.
692 total_zeff_corr = scf_env%sum_zeff_corr
693 ALLOCATE (qs_loc_env_mixed)
694 CALL qs_loc_env_create(qs_loc_env_mixed)
695 CALL qs_loc_control_init(qs_loc_env_mixed, localize_section, do_homo=do_homo, do_mixed=do_mixed)
696 CALL qs_loc_init(qs_env, qs_loc_env_mixed, localize_section, mixed_localized, do_homo, &
697 do_mo_cubes, mo_loc_history=mo_loc_history, tot_zeff_corr=total_zeff_corr, &
698 do_mixed=do_mixed)
699
700 DO ispin = 1, dft_control%nspins
701 CALL cp_fm_get_info(mixed_localized(ispin), ncol_global=nchk_nmoloc)
702 END DO
703
704 CALL get_localization_info(qs_env, qs_loc_env_mixed, localize_section, mixed_localized, &
705 wf_r, wf_g, particles, mixed_orbs, mixed_evals, marked_states)
706
707 !retain the homo_localized for future use
708 IF (qs_loc_env_mixed%localized_wfn_control%use_history) THEN
709 CALL retain_history(mo_loc_history, mixed_localized)
710 CALL set_qs_env(qs_env, mo_loc_history=mo_loc_history)
711 END IF
712
713 !write restart for localization of occupied orbitals
714 CALL loc_write_restart(qs_loc_env_mixed, loc_print_section, mos, &
715 mixed_localized, do_homo, do_mixed=do_mixed)
716 CALL cp_fm_release(mixed_localized)
717 DEALLOCATE (mixed_orbs)
718 DEALLOCATE (mixed_evals)
719 ! Print Total Dipole if the localization has been performed
720! Revisit the formalism later
721 !IF (qs_loc_env_mixed%do_localize) THEN
722 ! CALL loc_dipole(input, dft_control, qs_loc_env_mixed, logger, qs_env)
723 !END IF
724 END IF
725 END IF
726
727 ! Deallocate grids needed to compute wavefunctions
728 IF (((do_mo_cubes .OR. do_wannier_cubes) .AND. (nlumo /= 0 .OR. nhomo /= 0)) .OR. p_loc) THEN
729 CALL auxbas_pw_pool%give_back_pw(wf_r)
730 CALL auxbas_pw_pool%give_back_pw(wf_g)
731 END IF
732
733 ! Destroy the localization environment
734 IF (.NOT. do_kpoints) THEN
735 IF (p_loc_homo) THEN
736 CALL qs_loc_env_release(qs_loc_env_homo)
737 DEALLOCATE (qs_loc_env_homo)
738 END IF
739 IF (p_loc_lumo) THEN
740 CALL qs_loc_env_release(qs_loc_env_lumo)
741 DEALLOCATE (qs_loc_env_lumo)
742 END IF
743 IF (p_loc_mixed) THEN
744 CALL qs_loc_env_release(qs_loc_env_mixed)
745 DEALLOCATE (qs_loc_env_mixed)
746 END IF
747 END IF
748
749 ! generate a mix of wfns, and write to a restart
750 IF (do_kpoints) THEN
751 ! nothing at the moment, not implemented
752 ELSE
753 CALL get_qs_env(qs_env, matrix_s=matrix_s, para_env=para_env)
754 CALL wfn_mix(mos, particle_set, dft_section, qs_kind_set, para_env, &
755 output_unit, unoccupied_orbs=lumo_ptr, scf_env=scf_env, &
756 matrix_s=matrix_s, marked_states=marked_states)
757
758 IF (p_loc_lumo) CALL cp_fm_release(lumo_localized)
759 END IF
760 IF (ASSOCIATED(marked_states)) THEN
761 DEALLOCATE (marked_states)
762 END IF
763
764 ! This is just a deallocation for printing MO_CUBES or TDDFPT
765 IF (.NOT. do_kpoints) THEN
766 IF (compute_lumos) THEN
767 DO ispin = 1, dft_control%nspins
768 DEALLOCATE (unoccupied_evals(ispin)%array)
769 IF (.NOT. dft_control%do_tddfpt_calculation) THEN
770 CALL cp_fm_release(unoccupied_orbs(ispin))
771 END IF
772 END DO
773 DEALLOCATE (unoccupied_evals)
774 IF (.NOT. dft_control%do_tddfpt_calculation) THEN
775 DEALLOCATE (unoccupied_orbs)
776 END IF
777 END IF
778 END IF
779
780 !stm images
781 IF (do_stm) THEN
782 IF (do_kpoints) THEN
783 cpwarn("STM not implemented for k-point calculations!")
784 ELSE
785 NULLIFY (unoccupied_orbs_stm, unoccupied_evals_stm)
786 IF (nlumo_stm > 0) THEN
787 ALLOCATE (unoccupied_orbs_stm(dft_control%nspins))
788 ALLOCATE (unoccupied_evals_stm(dft_control%nspins))
789 CALL make_lumo_gpw(qs_env, scf_env, unoccupied_orbs_stm, unoccupied_evals_stm, &
790 nlumo_stm, nlumos)
791 END IF
792
793 CALL th_stm_image(qs_env, stm_section, particles, unoccupied_orbs_stm, &
794 unoccupied_evals_stm)
795
796 IF (nlumo_stm > 0) THEN
797 DO ispin = 1, dft_control%nspins
798 DEALLOCATE (unoccupied_evals_stm(ispin)%array)
799 END DO
800 DEALLOCATE (unoccupied_evals_stm)
801 CALL cp_fm_release(unoccupied_orbs_stm)
802 END IF
803 END IF
804 END IF
805
806 ! Print coherent X-ray diffraction spectrum
807 CALL qs_scf_post_xray(input, dft_section, logger, qs_env, output_unit)
808
809 ! Calculation of Electric Field Gradients
810 CALL qs_scf_post_efg(input, logger, qs_env)
811
812 ! Calculation of ET
813 CALL qs_scf_post_et(input, qs_env, dft_control)
814
815 ! Calculation of EPR Hyperfine Coupling Tensors
816 CALL qs_scf_post_epr(input, logger, qs_env)
817
818 ! Calculation of properties needed for BASIS_MOLOPT optimizations
819 CALL qs_scf_post_molopt(input, logger, qs_env)
820
821 ! Calculate ELF
822 CALL qs_scf_post_elf(input, logger, qs_env)
823
824 ! Use Wannier90 interface
825 CALL wannier90_interface(input, logger, qs_env)
826
827 IF (my_do_mp2) THEN
828 ! Get everything back
829 DO ispin = 1, dft_control%nspins
830 CALL dbcsr_add(rho_ao(ispin, 1)%matrix, matrix_p_mp2(ispin)%matrix, 1.0_dp, -1.0_dp)
831 END DO
832 CALL qs_rho_update_rho(rho, qs_env=qs_env)
833 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.true.)
834 END IF
835
836 CALL timestop(handle)
837
838 END SUBROUTINE scf_post_calculation_gpw
839
840! **************************************************************************************************
841!> \brief Gets the lumos, and eigenvalues for the lumos
842!> \param qs_env ...
843!> \param scf_env ...
844!> \param unoccupied_orbs ...
845!> \param unoccupied_evals ...
846!> \param nlumo ...
847!> \param nlumos ...
848! **************************************************************************************************
849 SUBROUTINE make_lumo_gpw(qs_env, scf_env, unoccupied_orbs, unoccupied_evals, nlumo, nlumos)
850
851 TYPE(qs_environment_type), POINTER :: qs_env
852 TYPE(qs_scf_env_type), POINTER :: scf_env
853 TYPE(cp_fm_type), DIMENSION(:), INTENT(INOUT) :: unoccupied_orbs
854 TYPE(cp_1d_r_p_type), DIMENSION(:), POINTER :: unoccupied_evals
855 INTEGER, INTENT(IN) :: nlumo
856 INTEGER, INTENT(OUT) :: nlumos
857
858 CHARACTER(len=*), PARAMETER :: routinen = 'make_lumo_gpw'
859
860 INTEGER :: handle, homo, ispin, n, nao, nmo, &
861 output_unit
862 TYPE(admm_type), POINTER :: admm_env
863 TYPE(cp_blacs_env_type), POINTER :: blacs_env
864 TYPE(cp_fm_struct_type), POINTER :: fm_struct_tmp
865 TYPE(cp_fm_type), POINTER :: mo_coeff
866 TYPE(cp_logger_type), POINTER :: logger
867 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_rmpv, matrix_s
868 TYPE(dft_control_type), POINTER :: dft_control
869 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
870 TYPE(mp_para_env_type), POINTER :: para_env
871 TYPE(preconditioner_type), POINTER :: local_preconditioner
872 TYPE(scf_control_type), POINTER :: scf_control
873
874 CALL timeset(routinen, handle)
875
876 NULLIFY (mos, ks_rmpv, scf_control, dft_control, admm_env, para_env, blacs_env)
877 CALL get_qs_env(qs_env, &
878 mos=mos, &
879 matrix_ks=ks_rmpv, &
880 scf_control=scf_control, &
881 dft_control=dft_control, &
882 matrix_s=matrix_s, &
883 admm_env=admm_env, &
884 para_env=para_env, &
885 blacs_env=blacs_env)
886
887 logger => cp_get_default_logger()
888 output_unit = cp_logger_get_default_io_unit(logger)
889
890 DO ispin = 1, dft_control%nspins
891 NULLIFY (unoccupied_evals(ispin)%array)
892 ! Always write eigenvalues
893 IF (output_unit > 0) WRITE (output_unit, *) " "
894 IF (output_unit > 0) WRITE (output_unit, *) " Lowest Eigenvalues of the unoccupied subspace spin ", ispin
895 IF (output_unit > 0) WRITE (output_unit, fmt='(1X,A)') "-----------------------------------------------------"
896 CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, homo=homo, nao=nao, nmo=nmo)
897 CALL cp_fm_get_info(mo_coeff, nrow_global=n)
898 nlumos = max(1, min(nlumo, nao - nmo))
899 IF (nlumo == -1) nlumos = nao - nmo
900 ALLOCATE (unoccupied_evals(ispin)%array(nlumos))
901 CALL cp_fm_struct_create(fm_struct_tmp, para_env=para_env, context=blacs_env, &
902 nrow_global=n, ncol_global=nlumos)
903 CALL cp_fm_create(unoccupied_orbs(ispin), fm_struct_tmp, name="lumos")
904 CALL cp_fm_struct_release(fm_struct_tmp)
905 CALL cp_fm_init_random(unoccupied_orbs(ispin), nlumos)
906
907 ! the full_all preconditioner makes not much sense for lumos search
908 NULLIFY (local_preconditioner)
909 IF (ASSOCIATED(scf_env%ot_preconditioner)) THEN
910 local_preconditioner => scf_env%ot_preconditioner(1)%preconditioner
911 ! this one can for sure not be right (as it has to match a given C0)
912 IF (local_preconditioner%in_use == ot_precond_full_all) THEN
913 NULLIFY (local_preconditioner)
914 END IF
915 END IF
916
917 ! ** If we do ADMM, we add have to modify the kohn-sham matrix
918 IF (dft_control%do_admm) THEN
919 CALL admm_correct_for_eigenvalues(ispin, admm_env, ks_rmpv(ispin)%matrix)
920 END IF
921
922 CALL ot_eigensolver(matrix_h=ks_rmpv(ispin)%matrix, matrix_s=matrix_s(1)%matrix, &
923 matrix_c_fm=unoccupied_orbs(ispin), &
924 matrix_orthogonal_space_fm=mo_coeff, &
925 eps_gradient=scf_control%eps_lumos, &
926 preconditioner=local_preconditioner, &
927 iter_max=scf_control%max_iter_lumos, &
928 size_ortho_space=nmo)
929
930 CALL calculate_subspace_eigenvalues(unoccupied_orbs(ispin), ks_rmpv(ispin)%matrix, &
931 unoccupied_evals(ispin)%array, scr=output_unit, &
932 ionode=output_unit > 0)
933
934 ! ** If we do ADMM, we restore the original kohn-sham matrix
935 IF (dft_control%do_admm) THEN
936 CALL admm_uncorrect_for_eigenvalues(ispin, admm_env, ks_rmpv(ispin)%matrix)
937 END IF
938
939 END DO
940
941 CALL timestop(handle)
942
943 END SUBROUTINE make_lumo_gpw
944! **************************************************************************************************
945!> \brief Computes and Prints Atomic Charges with several methods
946!> \param input ...
947!> \param logger ...
948!> \param qs_env the qs_env in which the qs_env lives
949! **************************************************************************************************
950 SUBROUTINE qs_scf_post_charges(input, logger, qs_env)
951 TYPE(section_vals_type), POINTER :: input
952 TYPE(cp_logger_type), POINTER :: logger
953 TYPE(qs_environment_type), POINTER :: qs_env
954
955 CHARACTER(len=*), PARAMETER :: routinen = 'qs_scf_post_charges'
956
957 INTEGER :: handle, print_level, unit_nr
958 LOGICAL :: do_kpoints, print_it
959 TYPE(section_vals_type), POINTER :: density_fit_section, print_key
960
961 CALL timeset(routinen, handle)
962
963 CALL get_qs_env(qs_env=qs_env, do_kpoints=do_kpoints)
964
965 ! Mulliken charges require no further computation and are printed from write_mo_free_results
966
967 ! Compute the Lowdin charges
968 print_key => section_vals_get_subs_vals(input, "DFT%PRINT%LOWDIN")
969 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
970 unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%LOWDIN", extension=".lowdin", &
971 log_filename=.false.)
972 print_level = 1
973 CALL section_vals_val_get(print_key, "PRINT_GOP", l_val=print_it)
974 IF (print_it) print_level = 2
975 CALL section_vals_val_get(print_key, "PRINT_ALL", l_val=print_it)
976 IF (print_it) print_level = 3
977 IF (do_kpoints) THEN
978 cpwarn("Lowdin charges not implemented for k-point calculations!")
979 ELSE
980 CALL lowdin_population_analysis(qs_env, unit_nr, print_level)
981 END IF
982 CALL cp_print_key_finished_output(unit_nr, logger, input, "DFT%PRINT%LOWDIN")
983 END IF
984
985 ! Compute the RESP charges
986 CALL resp_fit(qs_env)
987
988 ! Compute the Density Derived Atomic Point charges with the Bloechl scheme
989 print_key => section_vals_get_subs_vals(input, "PROPERTIES%FIT_CHARGE")
990 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
991 unit_nr = cp_print_key_unit_nr(logger, input, "PROPERTIES%FIT_CHARGE", extension=".Fitcharge", &
992 log_filename=.false.)
993 density_fit_section => section_vals_get_subs_vals(input, "DFT%DENSITY_FITTING")
994 CALL get_ddapc(qs_env, .false., density_fit_section, iwc=unit_nr)
995 CALL cp_print_key_finished_output(unit_nr, logger, input, "PROPERTIES%FIT_CHARGE")
996 END IF
997
998 CALL timestop(handle)
999
1000 END SUBROUTINE qs_scf_post_charges
1001
1002! **************************************************************************************************
1003!> \brief Computes and prints the Cube Files for MO
1004!> \param input ...
1005!> \param dft_section ...
1006!> \param dft_control ...
1007!> \param logger ...
1008!> \param qs_env the qs_env in which the qs_env lives
1009!> \param mo_coeff ...
1010!> \param wf_g ...
1011!> \param wf_r ...
1012!> \param particles ...
1013!> \param homo ...
1014!> \param ispin ...
1015! **************************************************************************************************
1016 SUBROUTINE qs_scf_post_occ_cubes(input, dft_section, dft_control, logger, qs_env, &
1017 mo_coeff, wf_g, wf_r, particles, homo, ispin)
1018 TYPE(section_vals_type), POINTER :: input, dft_section
1019 TYPE(dft_control_type), POINTER :: dft_control
1020 TYPE(cp_logger_type), POINTER :: logger
1021 TYPE(qs_environment_type), POINTER :: qs_env
1022 TYPE(cp_fm_type), INTENT(IN) :: mo_coeff
1023 TYPE(pw_c1d_gs_type), INTENT(INOUT) :: wf_g
1024 TYPE(pw_r3d_rs_type), INTENT(INOUT) :: wf_r
1025 TYPE(particle_list_type), POINTER :: particles
1026 INTEGER, INTENT(IN) :: homo, ispin
1027
1028 CHARACTER(len=*), PARAMETER :: routinen = 'qs_scf_post_occ_cubes'
1029
1030 CHARACTER(LEN=default_path_length) :: filename, my_pos_cube, title
1031 INTEGER :: handle, i, ir, ivector, n_rep, nhomo, &
1032 nlist, unit_nr
1033 INTEGER, DIMENSION(:), POINTER :: list, list_index
1034 LOGICAL :: append_cube, mpi_io
1035 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1036 TYPE(cell_type), POINTER :: cell
1037 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1038 TYPE(pw_env_type), POINTER :: pw_env
1039 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1040
1041 CALL timeset(routinen, handle)
1042
1043 NULLIFY (list_index)
1044
1045 IF (btest(cp_print_key_should_output(logger%iter_info, dft_section, "PRINT%MO_CUBES") &
1046 , cp_p_file) .AND. section_get_lval(dft_section, "PRINT%MO_CUBES%WRITE_CUBE")) THEN
1047 nhomo = section_get_ival(dft_section, "PRINT%MO_CUBES%NHOMO")
1048 append_cube = section_get_lval(dft_section, "PRINT%MO_CUBES%APPEND")
1049 my_pos_cube = "REWIND"
1050 IF (append_cube) THEN
1051 my_pos_cube = "APPEND"
1052 END IF
1053 CALL section_vals_val_get(dft_section, "PRINT%MO_CUBES%HOMO_LIST", n_rep_val=n_rep)
1054 IF (n_rep > 0) THEN ! write the cubes of the list
1055 nlist = 0
1056 DO ir = 1, n_rep
1057 NULLIFY (list)
1058 CALL section_vals_val_get(dft_section, "PRINT%MO_CUBES%HOMO_LIST", i_rep_val=ir, &
1059 i_vals=list)
1060 IF (ASSOCIATED(list)) THEN
1061 CALL reallocate(list_index, 1, nlist + SIZE(list))
1062 DO i = 1, SIZE(list)
1063 list_index(i + nlist) = list(i)
1064 END DO
1065 nlist = nlist + SIZE(list)
1066 END IF
1067 END DO
1068 ELSE
1069
1070 IF (nhomo == -1) nhomo = homo
1071 nlist = homo - max(1, homo - nhomo + 1) + 1
1072 ALLOCATE (list_index(nlist))
1073 DO i = 1, nlist
1074 list_index(i) = max(1, homo - nhomo + 1) + i - 1
1075 END DO
1076 END IF
1077 DO i = 1, nlist
1078 ivector = list_index(i)
1079 CALL get_qs_env(qs_env=qs_env, &
1080 atomic_kind_set=atomic_kind_set, &
1081 qs_kind_set=qs_kind_set, &
1082 cell=cell, &
1083 particle_set=particle_set, &
1084 pw_env=pw_env)
1085 CALL calculate_wavefunction(mo_coeff, ivector, wf_r, wf_g, atomic_kind_set, qs_kind_set, &
1086 cell, dft_control, particle_set, pw_env)
1087 WRITE (filename, '(a4,I5.5,a1,I1.1)') "WFN_", ivector, "_", ispin
1088 mpi_io = .true.
1089 unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%MO_CUBES", extension=".cube", &
1090 middle_name=trim(filename), file_position=my_pos_cube, log_filename=.false., &
1091 mpi_io=mpi_io)
1092 WRITE (title, *) "WAVEFUNCTION ", ivector, " spin ", ispin, " i.e. HOMO - ", ivector - homo
1093 CALL cp_pw_to_cube(wf_r, unit_nr, title, particles=particles, &
1094 stride=section_get_ivals(dft_section, "PRINT%MO_CUBES%STRIDE"), mpi_io=mpi_io)
1095 CALL cp_print_key_finished_output(unit_nr, logger, input, "DFT%PRINT%MO_CUBES", mpi_io=mpi_io)
1096 END DO
1097 IF (ASSOCIATED(list_index)) DEALLOCATE (list_index)
1098 END IF
1099
1100 CALL timestop(handle)
1101
1102 END SUBROUTINE qs_scf_post_occ_cubes
1103
1104! **************************************************************************************************
1105!> \brief Computes and prints the Cube Files for MO
1106!> \param input ...
1107!> \param dft_section ...
1108!> \param dft_control ...
1109!> \param logger ...
1110!> \param qs_env the qs_env in which the qs_env lives
1111!> \param unoccupied_orbs ...
1112!> \param wf_g ...
1113!> \param wf_r ...
1114!> \param particles ...
1115!> \param nlumos ...
1116!> \param homo ...
1117!> \param ispin ...
1118!> \param lumo ...
1119! **************************************************************************************************
1120 SUBROUTINE qs_scf_post_unocc_cubes(input, dft_section, dft_control, logger, qs_env, &
1121 unoccupied_orbs, wf_g, wf_r, particles, nlumos, homo, ispin, lumo)
1122
1123 TYPE(section_vals_type), POINTER :: input, dft_section
1124 TYPE(dft_control_type), POINTER :: dft_control
1125 TYPE(cp_logger_type), POINTER :: logger
1126 TYPE(qs_environment_type), POINTER :: qs_env
1127 TYPE(cp_fm_type), INTENT(IN) :: unoccupied_orbs
1128 TYPE(pw_c1d_gs_type), INTENT(INOUT) :: wf_g
1129 TYPE(pw_r3d_rs_type), INTENT(INOUT) :: wf_r
1130 TYPE(particle_list_type), POINTER :: particles
1131 INTEGER, INTENT(IN) :: nlumos, homo, ispin
1132 INTEGER, INTENT(IN), OPTIONAL :: lumo
1133
1134 CHARACTER(len=*), PARAMETER :: routinen = 'qs_scf_post_unocc_cubes'
1135
1136 CHARACTER(LEN=default_path_length) :: filename, my_pos_cube, title
1137 INTEGER :: handle, ifirst, index_mo, ivector, &
1138 unit_nr
1139 LOGICAL :: append_cube, mpi_io
1140 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1141 TYPE(cell_type), POINTER :: cell
1142 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1143 TYPE(pw_env_type), POINTER :: pw_env
1144 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1145
1146 CALL timeset(routinen, handle)
1147
1148 IF (btest(cp_print_key_should_output(logger%iter_info, dft_section, "PRINT%MO_CUBES"), cp_p_file) &
1149 .AND. section_get_lval(dft_section, "PRINT%MO_CUBES%WRITE_CUBE")) THEN
1150 NULLIFY (qs_kind_set, particle_set, pw_env, cell)
1151 append_cube = section_get_lval(dft_section, "PRINT%MO_CUBES%APPEND")
1152 my_pos_cube = "REWIND"
1153 IF (append_cube) THEN
1154 my_pos_cube = "APPEND"
1155 END IF
1156 ifirst = 1
1157 IF (PRESENT(lumo)) ifirst = lumo
1158 DO ivector = ifirst, ifirst + nlumos - 1
1159 CALL get_qs_env(qs_env=qs_env, &
1160 atomic_kind_set=atomic_kind_set, &
1161 qs_kind_set=qs_kind_set, &
1162 cell=cell, &
1163 particle_set=particle_set, &
1164 pw_env=pw_env)
1165 CALL calculate_wavefunction(unoccupied_orbs, ivector, wf_r, wf_g, atomic_kind_set, &
1166 qs_kind_set, cell, dft_control, particle_set, pw_env)
1167
1168 IF (ifirst == 1) THEN
1169 index_mo = homo + ivector
1170 ELSE
1171 index_mo = ivector
1172 END IF
1173 WRITE (filename, '(a4,I5.5,a1,I1.1)') "WFN_", index_mo, "_", ispin
1174 mpi_io = .true.
1175
1176 unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%MO_CUBES", extension=".cube", &
1177 middle_name=trim(filename), file_position=my_pos_cube, log_filename=.false., &
1178 mpi_io=mpi_io)
1179 WRITE (title, *) "WAVEFUNCTION ", index_mo, " spin ", ispin, " i.e. LUMO + ", ifirst + ivector - 2
1180 CALL cp_pw_to_cube(wf_r, unit_nr, title, particles=particles, &
1181 stride=section_get_ivals(dft_section, "PRINT%MO_CUBES%STRIDE"), mpi_io=mpi_io)
1182 CALL cp_print_key_finished_output(unit_nr, logger, input, "DFT%PRINT%MO_CUBES", mpi_io=mpi_io)
1183 END DO
1184 END IF
1185
1186 CALL timestop(handle)
1187
1188 END SUBROUTINE qs_scf_post_unocc_cubes
1189
1190! **************************************************************************************************
1191!> \brief Computes and prints electric moments
1192!> \param input ...
1193!> \param logger ...
1194!> \param qs_env the qs_env in which the qs_env lives
1195!> \param output_unit ...
1196! **************************************************************************************************
1197 SUBROUTINE qs_scf_post_moments(input, logger, qs_env, output_unit)
1198 TYPE(section_vals_type), POINTER :: input
1199 TYPE(cp_logger_type), POINTER :: logger
1200 TYPE(qs_environment_type), POINTER :: qs_env
1201 INTEGER, INTENT(IN) :: output_unit
1202
1203 CHARACTER(len=*), PARAMETER :: routinen = 'qs_scf_post_moments'
1204
1205 CHARACTER(LEN=default_path_length) :: filename
1206 INTEGER :: handle, maxmom, reference, unit_nr
1207 LOGICAL :: com_nl, do_kpoints, magnetic, periodic, &
1208 second_ref_point, vel_reprs
1209 REAL(kind=dp), DIMENSION(:), POINTER :: ref_point
1210 TYPE(section_vals_type), POINTER :: print_key
1211
1212 CALL timeset(routinen, handle)
1213
1214 print_key => section_vals_get_subs_vals(section_vals=input, &
1215 subsection_name="DFT%PRINT%MOMENTS")
1216
1217 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
1218
1219 maxmom = section_get_ival(section_vals=input, &
1220 keyword_name="DFT%PRINT%MOMENTS%MAX_MOMENT")
1221 periodic = section_get_lval(section_vals=input, &
1222 keyword_name="DFT%PRINT%MOMENTS%PERIODIC")
1223 reference = section_get_ival(section_vals=input, &
1224 keyword_name="DFT%PRINT%MOMENTS%REFERENCE")
1225 magnetic = section_get_lval(section_vals=input, &
1226 keyword_name="DFT%PRINT%MOMENTS%MAGNETIC")
1227 vel_reprs = section_get_lval(section_vals=input, &
1228 keyword_name="DFT%PRINT%MOMENTS%VEL_REPRS")
1229 com_nl = section_get_lval(section_vals=input, &
1230 keyword_name="DFT%PRINT%MOMENTS%COM_NL")
1231 second_ref_point = section_get_lval(section_vals=input, &
1232 keyword_name="DFT%PRINT%MOMENTS%SECOND_REFERENCE_POINT")
1233
1234 NULLIFY (ref_point)
1235 CALL section_vals_val_get(input, "DFT%PRINT%MOMENTS%REF_POINT", r_vals=ref_point)
1236 unit_nr = cp_print_key_unit_nr(logger=logger, basis_section=input, &
1237 print_key_path="DFT%PRINT%MOMENTS", extension=".dat", &
1238 middle_name="moments", log_filename=.false.)
1239
1240 IF (output_unit > 0) THEN
1241 IF (unit_nr /= output_unit) THEN
1242 INQUIRE (unit=unit_nr, name=filename)
1243 WRITE (unit=output_unit, fmt="(/,T2,A,2(/,T3,A),/)") &
1244 "MOMENTS", "The electric/magnetic moments are written to file:", &
1245 trim(filename)
1246 ELSE
1247 WRITE (unit=output_unit, fmt="(/,T2,A)") "ELECTRIC/MAGNETIC MOMENTS"
1248 END IF
1249 END IF
1250
1251 CALL get_qs_env(qs_env, do_kpoints=do_kpoints)
1252
1253 IF (do_kpoints) THEN
1254 cpwarn("Moments not implemented for k-point calculations!")
1255 ELSE
1256 IF (periodic) THEN
1257 CALL qs_moment_berry_phase(qs_env, magnetic, maxmom, reference, ref_point, unit_nr)
1258 ELSE
1259 CALL qs_moment_locop(qs_env, magnetic, maxmom, reference, ref_point, unit_nr, vel_reprs, com_nl)
1260 END IF
1261 END IF
1262
1263 CALL cp_print_key_finished_output(unit_nr=unit_nr, logger=logger, &
1264 basis_section=input, print_key_path="DFT%PRINT%MOMENTS")
1265
1266 IF (second_ref_point) THEN
1267 reference = section_get_ival(section_vals=input, &
1268 keyword_name="DFT%PRINT%MOMENTS%REFERENCE_2")
1269
1270 NULLIFY (ref_point)
1271 CALL section_vals_val_get(input, "DFT%PRINT%MOMENTS%REF_POINT_2", r_vals=ref_point)
1272 unit_nr = cp_print_key_unit_nr(logger=logger, basis_section=input, &
1273 print_key_path="DFT%PRINT%MOMENTS", extension=".dat", &
1274 middle_name="moments_refpoint_2", log_filename=.false.)
1275
1276 IF (output_unit > 0) THEN
1277 IF (unit_nr /= output_unit) THEN
1278 INQUIRE (unit=unit_nr, name=filename)
1279 WRITE (unit=output_unit, fmt="(/,T2,A,2(/,T3,A),/)") &
1280 "MOMENTS", "The electric/magnetic moments for the second reference point are written to file:", &
1281 trim(filename)
1282 ELSE
1283 WRITE (unit=output_unit, fmt="(/,T2,A)") "ELECTRIC/MAGNETIC MOMENTS"
1284 END IF
1285 END IF
1286 IF (do_kpoints) THEN
1287 cpwarn("Moments not implemented for k-point calculations!")
1288 ELSE
1289 IF (periodic) THEN
1290 CALL qs_moment_berry_phase(qs_env, magnetic, maxmom, reference, ref_point, unit_nr)
1291 ELSE
1292 CALL qs_moment_locop(qs_env, magnetic, maxmom, reference, ref_point, unit_nr, vel_reprs, com_nl)
1293 END IF
1294 END IF
1295 CALL cp_print_key_finished_output(unit_nr=unit_nr, logger=logger, &
1296 basis_section=input, print_key_path="DFT%PRINT%MOMENTS")
1297 END IF
1298
1299 END IF
1300
1301 CALL timestop(handle)
1302
1303 END SUBROUTINE qs_scf_post_moments
1304
1305! **************************************************************************************************
1306!> \brief Computes and prints the X-ray diffraction spectrum.
1307!> \param input ...
1308!> \param dft_section ...
1309!> \param logger ...
1310!> \param qs_env the qs_env in which the qs_env lives
1311!> \param output_unit ...
1312! **************************************************************************************************
1313 SUBROUTINE qs_scf_post_xray(input, dft_section, logger, qs_env, output_unit)
1314
1315 TYPE(section_vals_type), POINTER :: input, dft_section
1316 TYPE(cp_logger_type), POINTER :: logger
1317 TYPE(qs_environment_type), POINTER :: qs_env
1318 INTEGER, INTENT(IN) :: output_unit
1319
1320 CHARACTER(LEN=*), PARAMETER :: routinen = 'qs_scf_post_xray'
1321
1322 CHARACTER(LEN=default_path_length) :: filename
1323 INTEGER :: handle, unit_nr
1324 REAL(kind=dp) :: q_max
1325 TYPE(section_vals_type), POINTER :: print_key
1326
1327 CALL timeset(routinen, handle)
1328
1329 print_key => section_vals_get_subs_vals(section_vals=input, &
1330 subsection_name="DFT%PRINT%XRAY_DIFFRACTION_SPECTRUM")
1331
1332 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
1333 q_max = section_get_rval(section_vals=dft_section, &
1334 keyword_name="PRINT%XRAY_DIFFRACTION_SPECTRUM%Q_MAX")
1335 unit_nr = cp_print_key_unit_nr(logger=logger, &
1336 basis_section=input, &
1337 print_key_path="DFT%PRINT%XRAY_DIFFRACTION_SPECTRUM", &
1338 extension=".dat", &
1339 middle_name="xrd", &
1340 log_filename=.false.)
1341 IF (output_unit > 0) THEN
1342 INQUIRE (unit=unit_nr, name=filename)
1343 WRITE (unit=output_unit, fmt="(/,/,T2,A)") &
1344 "X-RAY DIFFRACTION SPECTRUM"
1345 IF (unit_nr /= output_unit) THEN
1346 WRITE (unit=output_unit, fmt="(/,T3,A,/,/,T3,A,/)") &
1347 "The coherent X-ray diffraction spectrum is written to the file:", &
1348 trim(filename)
1349 END IF
1350 END IF
1351 CALL xray_diffraction_spectrum(qs_env=qs_env, &
1352 unit_number=unit_nr, &
1353 q_max=q_max)
1354 CALL cp_print_key_finished_output(unit_nr=unit_nr, &
1355 logger=logger, &
1356 basis_section=input, &
1357 print_key_path="DFT%PRINT%XRAY_DIFFRACTION_SPECTRUM")
1358 END IF
1359
1360 CALL timestop(handle)
1361
1362 END SUBROUTINE qs_scf_post_xray
1363
1364! **************************************************************************************************
1365!> \brief Computes and prints Electric Field Gradient
1366!> \param input ...
1367!> \param logger ...
1368!> \param qs_env the qs_env in which the qs_env lives
1369! **************************************************************************************************
1370 SUBROUTINE qs_scf_post_efg(input, logger, qs_env)
1371 TYPE(section_vals_type), POINTER :: input
1372 TYPE(cp_logger_type), POINTER :: logger
1373 TYPE(qs_environment_type), POINTER :: qs_env
1374
1375 CHARACTER(len=*), PARAMETER :: routinen = 'qs_scf_post_efg'
1376
1377 INTEGER :: handle
1378 TYPE(section_vals_type), POINTER :: print_key
1379
1380 CALL timeset(routinen, handle)
1381
1382 print_key => section_vals_get_subs_vals(section_vals=input, &
1383 subsection_name="DFT%PRINT%ELECTRIC_FIELD_GRADIENT")
1384 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), &
1385 cp_p_file)) THEN
1386 CALL qs_efg_calc(qs_env=qs_env)
1387 END IF
1388
1389 CALL timestop(handle)
1390
1391 END SUBROUTINE qs_scf_post_efg
1392
1393! **************************************************************************************************
1394!> \brief Computes the Electron Transfer Coupling matrix element
1395!> \param input ...
1396!> \param qs_env the qs_env in which the qs_env lives
1397!> \param dft_control ...
1398! **************************************************************************************************
1399 SUBROUTINE qs_scf_post_et(input, qs_env, dft_control)
1400 TYPE(section_vals_type), POINTER :: input
1401 TYPE(qs_environment_type), POINTER :: qs_env
1402 TYPE(dft_control_type), POINTER :: dft_control
1403
1404 CHARACTER(len=*), PARAMETER :: routinen = 'qs_scf_post_et'
1405
1406 INTEGER :: handle, ispin
1407 LOGICAL :: do_et
1408 TYPE(cp_fm_type), DIMENSION(:), POINTER :: my_mos
1409 TYPE(section_vals_type), POINTER :: et_section
1410
1411 CALL timeset(routinen, handle)
1412
1413 do_et = .false.
1414 et_section => section_vals_get_subs_vals(input, "PROPERTIES%ET_COUPLING")
1415 CALL section_vals_get(et_section, explicit=do_et)
1416 IF (do_et) THEN
1417 IF (qs_env%et_coupling%first_run) THEN
1418 NULLIFY (my_mos)
1419 ALLOCATE (my_mos(dft_control%nspins))
1420 ALLOCATE (qs_env%et_coupling%et_mo_coeff(dft_control%nspins))
1421 DO ispin = 1, dft_control%nspins
1422 CALL cp_fm_create(matrix=my_mos(ispin), &
1423 matrix_struct=qs_env%mos(ispin)%mo_coeff%matrix_struct, &
1424 name="FIRST_RUN_COEFF"//trim(adjustl(cp_to_string(ispin)))//"MATRIX")
1425 CALL cp_fm_to_fm(qs_env%mos(ispin)%mo_coeff, &
1426 my_mos(ispin))
1427 END DO
1428 CALL set_et_coupling_type(qs_env%et_coupling, et_mo_coeff=my_mos)
1429 DEALLOCATE (my_mos)
1430 END IF
1431 END IF
1432
1433 CALL timestop(handle)
1434
1435 END SUBROUTINE qs_scf_post_et
1436
1437! **************************************************************************************************
1438!> \brief compute the electron localization function
1439!>
1440!> \param input ...
1441!> \param logger ...
1442!> \param qs_env ...
1443!> \par History
1444!> 2012-07 Created [MI]
1445! **************************************************************************************************
1446 SUBROUTINE qs_scf_post_elf(input, logger, qs_env)
1447 TYPE(section_vals_type), POINTER :: input
1448 TYPE(cp_logger_type), POINTER :: logger
1449 TYPE(qs_environment_type), POINTER :: qs_env
1450
1451 CHARACTER(len=*), PARAMETER :: routinen = 'qs_scf_post_elf'
1452
1453 CHARACTER(LEN=default_path_length) :: filename, mpi_filename, my_pos_cube, &
1454 title
1455 INTEGER :: handle, ispin, output_unit, unit_nr
1456 LOGICAL :: append_cube, gapw, mpi_io
1457 REAL(dp) :: rho_cutoff
1458 TYPE(dft_control_type), POINTER :: dft_control
1459 TYPE(particle_list_type), POINTER :: particles
1460 TYPE(pw_env_type), POINTER :: pw_env
1461 TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: pw_pools
1462 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1463 TYPE(pw_r3d_rs_type), ALLOCATABLE, DIMENSION(:) :: elf_r
1464 TYPE(qs_subsys_type), POINTER :: subsys
1465 TYPE(section_vals_type), POINTER :: elf_section
1466
1467 CALL timeset(routinen, handle)
1468 output_unit = cp_logger_get_default_io_unit(logger)
1469
1470 elf_section => section_vals_get_subs_vals(input, "DFT%PRINT%ELF_CUBE")
1471 IF (btest(cp_print_key_should_output(logger%iter_info, input, &
1472 "DFT%PRINT%ELF_CUBE"), cp_p_file)) THEN
1473
1474 NULLIFY (dft_control, pw_env, auxbas_pw_pool, pw_pools, particles, subsys)
1475 CALL get_qs_env(qs_env, dft_control=dft_control, pw_env=pw_env, subsys=subsys)
1476 CALL qs_subsys_get(subsys, particles=particles)
1477
1478 gapw = dft_control%qs_control%gapw
1479 IF (.NOT. gapw) THEN
1480 ! allocate
1481 ALLOCATE (elf_r(dft_control%nspins))
1482 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
1483 pw_pools=pw_pools)
1484 DO ispin = 1, dft_control%nspins
1485 CALL auxbas_pw_pool%create_pw(elf_r(ispin))
1486 CALL pw_zero(elf_r(ispin))
1487 END DO
1488
1489 IF (output_unit > 0) THEN
1490 WRITE (unit=output_unit, fmt="(/,T15,A,/)") &
1491 " ----- ELF is computed on the real space grid -----"
1492 END IF
1493 rho_cutoff = section_get_rval(elf_section, "density_cutoff")
1494 CALL qs_elf_calc(qs_env, elf_r, rho_cutoff)
1495
1496 ! write ELF into cube file
1497 append_cube = section_get_lval(elf_section, "APPEND")
1498 my_pos_cube = "REWIND"
1499 IF (append_cube) THEN
1500 my_pos_cube = "APPEND"
1501 END IF
1502
1503 DO ispin = 1, dft_control%nspins
1504 WRITE (filename, '(a5,I1.1)') "ELF_S", ispin
1505 WRITE (title, *) "ELF spin ", ispin
1506 mpi_io = .true.
1507 unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%ELF_CUBE", extension=".cube", &
1508 middle_name=trim(filename), file_position=my_pos_cube, log_filename=.false., &
1509 mpi_io=mpi_io, fout=mpi_filename)
1510 IF (output_unit > 0) THEN
1511 IF (.NOT. mpi_io) THEN
1512 INQUIRE (unit=unit_nr, name=filename)
1513 ELSE
1514 filename = mpi_filename
1515 END IF
1516 WRITE (unit=output_unit, fmt="(/,T2,A,/,/,T2,A)") &
1517 "ELF is written in cube file format to the file:", &
1518 trim(filename)
1519 END IF
1520
1521 CALL cp_pw_to_cube(elf_r(ispin), unit_nr, title, particles=particles, &
1522 stride=section_get_ivals(elf_section, "STRIDE"), mpi_io=mpi_io)
1523 CALL cp_print_key_finished_output(unit_nr, logger, input, "DFT%PRINT%ELF_CUBE", mpi_io=mpi_io)
1524
1525 CALL auxbas_pw_pool%give_back_pw(elf_r(ispin))
1526 END DO
1527
1528 ! deallocate
1529 DEALLOCATE (elf_r)
1530
1531 ELSE
1532 ! not implemented
1533 cpwarn("ELF not implemented for GAPW calculations!!")
1534
1535 END IF
1536
1537 END IF ! print key
1538
1539 CALL timestop(handle)
1540
1541 END SUBROUTINE qs_scf_post_elf
1542
1543! **************************************************************************************************
1544!> \brief computes the condition number of the overlap matrix and
1545!> prints the value of the total energy. This is needed
1546!> for BASIS_MOLOPT optimizations
1547!> \param input ...
1548!> \param logger ...
1549!> \param qs_env the qs_env in which the qs_env lives
1550!> \par History
1551!> 2007-07 Created [Joost VandeVondele]
1552! **************************************************************************************************
1553 SUBROUTINE qs_scf_post_molopt(input, logger, qs_env)
1554 TYPE(section_vals_type), POINTER :: input
1555 TYPE(cp_logger_type), POINTER :: logger
1556 TYPE(qs_environment_type), POINTER :: qs_env
1557
1558 CHARACTER(len=*), PARAMETER :: routinen = 'qs_scf_post_molopt'
1559
1560 INTEGER :: handle, nao, unit_nr
1561 REAL(kind=dp) :: s_cond_number
1562 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: eigenvalues
1563 TYPE(cp_fm_struct_type), POINTER :: ao_ao_fmstruct
1564 TYPE(cp_fm_type) :: fm_s, fm_work
1565 TYPE(cp_fm_type), POINTER :: mo_coeff
1566 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
1567 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
1568 TYPE(qs_energy_type), POINTER :: energy
1569 TYPE(section_vals_type), POINTER :: print_key
1570
1571 CALL timeset(routinen, handle)
1572
1573 print_key => section_vals_get_subs_vals(section_vals=input, &
1574 subsection_name="DFT%PRINT%BASIS_MOLOPT_QUANTITIES")
1575 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), &
1576 cp_p_file)) THEN
1577
1578 CALL get_qs_env(qs_env, energy=energy, matrix_s=matrix_s, mos=mos)
1579
1580 ! set up the two needed full matrices, using mo_coeff as a template
1581 CALL get_mo_set(mo_set=mos(1), mo_coeff=mo_coeff, nao=nao)
1582 CALL cp_fm_struct_create(fmstruct=ao_ao_fmstruct, &
1583 nrow_global=nao, ncol_global=nao, &
1584 template_fmstruct=mo_coeff%matrix_struct)
1585 CALL cp_fm_create(fm_s, matrix_struct=ao_ao_fmstruct, &
1586 name="fm_s")
1587 CALL cp_fm_create(fm_work, matrix_struct=ao_ao_fmstruct, &
1588 name="fm_work")
1589 CALL cp_fm_struct_release(ao_ao_fmstruct)
1590 ALLOCATE (eigenvalues(nao))
1591
1592 CALL copy_dbcsr_to_fm(matrix_s(1)%matrix, fm_s)
1593 CALL choose_eigv_solver(fm_s, fm_work, eigenvalues)
1594
1595 CALL cp_fm_release(fm_s)
1596 CALL cp_fm_release(fm_work)
1597
1598 s_cond_number = maxval(abs(eigenvalues))/max(minval(abs(eigenvalues)), epsilon(0.0_dp))
1599
1600 unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%BASIS_MOLOPT_QUANTITIES", &
1601 extension=".molopt")
1602
1603 IF (unit_nr > 0) THEN
1604 ! please keep this format fixed, needs to be grepable for molopt
1605 ! optimizations
1606 WRITE (unit_nr, '(T2,A28,2A25)') "", "Tot. Ener.", "S Cond. Numb."
1607 WRITE (unit_nr, '(T2,A28,2E25.17)') "BASIS_MOLOPT_QUANTITIES", energy%total, s_cond_number
1608 END IF
1609
1610 CALL cp_print_key_finished_output(unit_nr, logger, input, &
1611 "DFT%PRINT%BASIS_MOLOPT_QUANTITIES")
1612
1613 END IF
1614
1615 CALL timestop(handle)
1616
1617 END SUBROUTINE qs_scf_post_molopt
1618
1619! **************************************************************************************************
1620!> \brief Dumps EPR
1621!> \param input ...
1622!> \param logger ...
1623!> \param qs_env the qs_env in which the qs_env lives
1624! **************************************************************************************************
1625 SUBROUTINE qs_scf_post_epr(input, logger, qs_env)
1626 TYPE(section_vals_type), POINTER :: input
1627 TYPE(cp_logger_type), POINTER :: logger
1628 TYPE(qs_environment_type), POINTER :: qs_env
1629
1630 CHARACTER(len=*), PARAMETER :: routinen = 'qs_scf_post_epr'
1631
1632 INTEGER :: handle
1633 TYPE(section_vals_type), POINTER :: print_key
1634
1635 CALL timeset(routinen, handle)
1636
1637 print_key => section_vals_get_subs_vals(section_vals=input, &
1638 subsection_name="DFT%PRINT%HYPERFINE_COUPLING_TENSOR")
1639 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), &
1640 cp_p_file)) THEN
1641 CALL qs_epr_hyp_calc(qs_env=qs_env)
1642 END IF
1643
1644 CALL timestop(handle)
1645
1646 END SUBROUTINE qs_scf_post_epr
1647
1648! **************************************************************************************************
1649!> \brief Interface routine to trigger writing of results available from normal
1650!> SCF. Can write MO-dependent and MO free results (needed for call from
1651!> the linear scaling code)
1652!> \param qs_env the qs_env in which the qs_env lives
1653!> \param scf_env ...
1654! **************************************************************************************************
1655 SUBROUTINE write_available_results(qs_env, scf_env)
1656 TYPE(qs_environment_type), POINTER :: qs_env
1657 TYPE(qs_scf_env_type), OPTIONAL, POINTER :: scf_env
1658
1659 CHARACTER(len=*), PARAMETER :: routinen = 'write_available_results'
1660
1661 INTEGER :: handle
1662
1663 CALL timeset(routinen, handle)
1664
1665 ! those properties that require MOs (not suitable density matrix based methods)
1666 CALL write_mo_dependent_results(qs_env, scf_env)
1667
1668 ! those that depend only on the density matrix, they should be linear scaling in their implementation
1669 CALL write_mo_free_results(qs_env)
1670
1671 CALL timestop(handle)
1672
1673 END SUBROUTINE write_available_results
1674
1675! **************************************************************************************************
1676!> \brief Write QS results available if MO's are present (if switched on through the print_keys)
1677!> Writes only MO dependent results. Split is necessary as ls_scf does not
1678!> provide MO's
1679!> \param qs_env the qs_env in which the qs_env lives
1680!> \param scf_env ...
1681! **************************************************************************************************
1682 SUBROUTINE write_mo_dependent_results(qs_env, scf_env)
1683 TYPE(qs_environment_type), POINTER :: qs_env
1684 TYPE(qs_scf_env_type), OPTIONAL, POINTER :: scf_env
1685
1686 CHARACTER(len=*), PARAMETER :: routinen = 'write_mo_dependent_results'
1687
1688 INTEGER :: handle, homo, ispin, nmo, output_unit
1689 LOGICAL :: all_equal, do_kpoints
1690 REAL(kind=dp) :: maxocc, s_square, s_square_ideal, &
1691 total_abs_spin_dens
1692 REAL(kind=dp), DIMENSION(:), POINTER :: mo_eigenvalues, occupation_numbers
1693 TYPE(admm_type), POINTER :: admm_env
1694 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1695 TYPE(cell_type), POINTER :: cell
1696 TYPE(cp_fm_type), POINTER :: mo_coeff
1697 TYPE(cp_logger_type), POINTER :: logger
1698 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_rmpv, matrix_s
1699 TYPE(dbcsr_type), POINTER :: mo_coeff_deriv
1700 TYPE(dft_control_type), POINTER :: dft_control
1701 TYPE(kpoint_type), POINTER :: kpoints
1702 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
1703 TYPE(molecule_type), POINTER :: molecule_set(:)
1704 TYPE(particle_list_type), POINTER :: particles
1705 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1706 TYPE(pw_env_type), POINTER :: pw_env
1707 TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: pw_pools
1708 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1709 TYPE(pw_r3d_rs_type) :: wf_r
1710 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r
1711 TYPE(qs_energy_type), POINTER :: energy
1712 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1713 TYPE(qs_rho_type), POINTER :: rho
1714 TYPE(qs_subsys_type), POINTER :: subsys
1715 TYPE(scf_control_type), POINTER :: scf_control
1716 TYPE(section_vals_type), POINTER :: dft_section, input, sprint_section
1717
1718 CALL timeset(routinen, handle)
1719
1720 NULLIFY (cell, dft_control, pw_env, auxbas_pw_pool, pw_pools, mo_coeff, &
1721 mo_coeff_deriv, mo_eigenvalues, mos, atomic_kind_set, qs_kind_set, &
1722 particle_set, rho, ks_rmpv, matrix_s, scf_control, dft_section, &
1723 molecule_set, input, particles, subsys, rho_r)
1724
1725 logger => cp_get_default_logger()
1726 output_unit = cp_logger_get_default_io_unit(logger)
1727
1728 cpassert(ASSOCIATED(qs_env))
1729 CALL get_qs_env(qs_env, &
1730 dft_control=dft_control, &
1731 molecule_set=molecule_set, &
1732 atomic_kind_set=atomic_kind_set, &
1733 particle_set=particle_set, &
1734 qs_kind_set=qs_kind_set, &
1735 admm_env=admm_env, &
1736 scf_control=scf_control, &
1737 input=input, &
1738 cell=cell, &
1739 subsys=subsys)
1740 CALL qs_subsys_get(subsys, particles=particles)
1741 CALL get_qs_env(qs_env, rho=rho)
1742 CALL qs_rho_get(rho, rho_r=rho_r)
1743
1744 ! k points
1745 CALL get_qs_env(qs_env, do_kpoints=do_kpoints)
1746
1747 ! Write last MO information to output file if requested
1748 dft_section => section_vals_get_subs_vals(input, "DFT")
1749 IF (.NOT. qs_env%run_rtp) THEN
1750 CALL qs_scf_write_mos(qs_env, scf_env, final_mos=.true.)
1751 IF (.NOT. do_kpoints) THEN
1752 CALL get_qs_env(qs_env, mos=mos, matrix_ks=ks_rmpv)
1753 CALL write_dm_binary_restart(mos, dft_section, ks_rmpv)
1754 sprint_section => section_vals_get_subs_vals(dft_section, "PRINT%MO_MOLDEN")
1755 CALL write_mos_molden(mos, qs_kind_set, particle_set, sprint_section)
1756 ! Write Chargemol .wfx
1757 IF (btest(cp_print_key_should_output(logger%iter_info, &
1758 dft_section, "PRINT%CHARGEMOL"), &
1759 cp_p_file)) THEN
1760 CALL write_wfx(qs_env, dft_section)
1761 END IF
1762 END IF
1763
1764 ! DOS printout after the SCF cycle is completed
1765 IF (btest(cp_print_key_should_output(logger%iter_info, dft_section, "PRINT%DOS") &
1766 , cp_p_file)) THEN
1767 IF (do_kpoints) THEN
1768 CALL get_qs_env(qs_env=qs_env, kpoints=kpoints)
1769 CALL calculate_dos_kp(kpoints, qs_env, dft_section)
1770 ELSE
1771 CALL get_qs_env(qs_env, mos=mos)
1772 CALL calculate_dos(mos, dft_section)
1773 END IF
1774 END IF
1775
1776 ! Print the projected density of states (pDOS) for each atomic kind
1777 IF (btest(cp_print_key_should_output(logger%iter_info, dft_section, "PRINT%PDOS"), &
1778 cp_p_file)) THEN
1779 IF (do_kpoints) THEN
1780 cpwarn("Projected density of states (pDOS) is not implemented for k points")
1781 ELSE
1782 CALL get_qs_env(qs_env, &
1783 mos=mos, &
1784 matrix_ks=ks_rmpv)
1785 DO ispin = 1, dft_control%nspins
1786 ! With ADMM, we have to modify the Kohn-Sham matrix
1787 IF (dft_control%do_admm) THEN
1788 CALL admm_correct_for_eigenvalues(ispin, admm_env, ks_rmpv(ispin)%matrix)
1789 END IF
1790 IF (PRESENT(scf_env)) THEN
1791 IF (scf_env%method == ot_method_nr) THEN
1792 CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, &
1793 eigenvalues=mo_eigenvalues)
1794 IF (ASSOCIATED(qs_env%mo_derivs)) THEN
1795 mo_coeff_deriv => qs_env%mo_derivs(ispin)%matrix
1796 ELSE
1797 mo_coeff_deriv => null()
1798 END IF
1799 CALL calculate_subspace_eigenvalues(mo_coeff, ks_rmpv(ispin)%matrix, mo_eigenvalues, &
1800 do_rotation=.true., &
1801 co_rotate_dbcsr=mo_coeff_deriv)
1802 CALL set_mo_occupation(mo_set=mos(ispin))
1803 END IF
1804 END IF
1805 IF (dft_control%nspins == 2) THEN
1806 CALL calculate_projected_dos(mos(ispin), atomic_kind_set, &
1807 qs_kind_set, particle_set, qs_env, dft_section, ispin=ispin)
1808 ELSE
1809 CALL calculate_projected_dos(mos(ispin), atomic_kind_set, &
1810 qs_kind_set, particle_set, qs_env, dft_section)
1811 END IF
1812 ! With ADMM, we have to undo the modification of the Kohn-Sham matrix
1813 IF (dft_control%do_admm) THEN
1814 CALL admm_uncorrect_for_eigenvalues(ispin, admm_env, ks_rmpv(ispin)%matrix)
1815 END IF
1816 END DO
1817 END IF
1818 END IF
1819 END IF
1820
1821 ! Integrated absolute spin density and spin contamination ***
1822 IF (dft_control%nspins == 2) THEN
1823 CALL get_qs_env(qs_env, mos=mos)
1824 CALL get_qs_env(qs_env=qs_env, pw_env=pw_env)
1825 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
1826 pw_pools=pw_pools)
1827 CALL auxbas_pw_pool%create_pw(wf_r)
1828 CALL pw_copy(rho_r(1), wf_r)
1829 CALL pw_axpy(rho_r(2), wf_r, alpha=-1._dp)
1830 total_abs_spin_dens = pw_integrate_function(wf_r, oprt="ABS")
1831 IF (output_unit > 0) WRITE (unit=output_unit, fmt='(/,(T3,A,T61,F20.10))') &
1832 "Integrated absolute spin density : ", total_abs_spin_dens
1833 CALL auxbas_pw_pool%give_back_pw(wf_r)
1834 !
1835 ! XXX Fix Me XXX
1836 ! should be extended to the case where added MOs are present
1837 ! should be extended to the k-point case
1838 !
1839 IF (do_kpoints) THEN
1840 cpwarn("Spin contamination estimate not implemented for k-points.")
1841 ELSE
1842 all_equal = .true.
1843 DO ispin = 1, dft_control%nspins
1844 CALL get_mo_set(mo_set=mos(ispin), &
1845 occupation_numbers=occupation_numbers, &
1846 homo=homo, &
1847 nmo=nmo, &
1848 maxocc=maxocc)
1849 IF (nmo > 0) THEN
1850 all_equal = all_equal .AND. &
1851 (all(occupation_numbers(1:homo) == maxocc) .AND. &
1852 all(occupation_numbers(homo + 1:nmo) == 0.0_dp))
1853 END IF
1854 END DO
1855 IF (.NOT. all_equal) THEN
1856 IF (output_unit > 0) WRITE (unit=output_unit, fmt="(T3,A)") &
1857 "WARNING: S**2 computation does not yet treat fractional occupied orbitals"
1858 ELSE
1859 CALL get_qs_env(qs_env=qs_env, &
1860 matrix_s=matrix_s, &
1861 energy=energy)
1862 CALL compute_s_square(mos=mos, matrix_s=matrix_s, s_square=s_square, &
1863 s_square_ideal=s_square_ideal)
1864 IF (output_unit > 0) WRITE (unit=output_unit, fmt='(T3,A,T51,2F15.6)') &
1865 "Ideal and single determinant S**2 : ", s_square_ideal, s_square
1866 energy%s_square = s_square
1867 END IF
1868 END IF
1869 END IF
1870
1871 CALL timestop(handle)
1872
1873 END SUBROUTINE write_mo_dependent_results
1874
1875! **************************************************************************************************
1876!> \brief Write QS results always available (if switched on through the print_keys)
1877!> Can be called from ls_scf
1878!> \param qs_env the qs_env in which the qs_env lives
1879! **************************************************************************************************
1880 SUBROUTINE write_mo_free_results(qs_env)
1881 TYPE(qs_environment_type), POINTER :: qs_env
1882
1883 CHARACTER(len=*), PARAMETER :: routinen = 'write_mo_free_results'
1884 CHARACTER(len=1), DIMENSION(3), PARAMETER :: cdir = (/"x", "y", "z"/)
1885
1886 CHARACTER(LEN=2) :: element_symbol
1887 CHARACTER(LEN=default_path_length) :: filename, mpi_filename, my_pos_cube, &
1888 my_pos_voro
1889 CHARACTER(LEN=default_string_length) :: name, print_density
1890 INTEGER :: after, handle, i, iat, id, ikind, img, iso, ispin, iw, l, n_rep_hf, natom, nd(3), &
1891 ngto, niso, nkind, np, nr, output_unit, print_level, should_print_bqb, should_print_voro, &
1892 unit_nr, unit_nr_voro
1893 LOGICAL :: append_cube, append_voro, do_hfx, do_kpoints, mpi_io, omit_headers, print_it, &
1894 rho_r_valid, voro_print_txt, write_ks, write_xc, xrd_interface
1895 REAL(kind=dp) :: norm_factor, q_max, rho_hard, rho_soft, &
1896 rho_total, rho_total_rspace, udvol, &
1897 volume
1898 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: bfun
1899 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :) :: aedens, ccdens, ppdens
1900 REAL(kind=dp), DIMENSION(3) :: dr
1901 REAL(kind=dp), DIMENSION(:), POINTER :: my_q0
1902 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1903 TYPE(atomic_kind_type), POINTER :: atomic_kind
1904 TYPE(cell_type), POINTER :: cell
1905 TYPE(cp_logger_type), POINTER :: logger
1906 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_hr
1907 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: ks_rmpv, matrix_vxc, rho_ao
1908 TYPE(dft_control_type), POINTER :: dft_control
1909 TYPE(grid_atom_type), POINTER :: grid_atom
1910 TYPE(iao_env_type) :: iao_env
1911 TYPE(mp_para_env_type), POINTER :: para_env
1912 TYPE(particle_list_type), POINTER :: particles
1913 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1914 TYPE(pw_c1d_gs_type) :: aux_g, rho_elec_gspace
1915 TYPE(pw_c1d_gs_type), POINTER :: rho0_s_gs, rho_core
1916 TYPE(pw_env_type), POINTER :: pw_env
1917 TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: pw_pools
1918 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1919 TYPE(pw_r3d_rs_type) :: aux_r, rho_elec_rspace, wf_r
1920 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r
1921 TYPE(pw_r3d_rs_type), POINTER :: mb_rho, v_hartree_rspace, vee
1922 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1923 TYPE(qs_kind_type), POINTER :: qs_kind
1924 TYPE(qs_rho_type), POINTER :: rho
1925 TYPE(qs_subsys_type), POINTER :: subsys
1926 TYPE(rho0_mpole_type), POINTER :: rho0_mpole
1927 TYPE(rho_atom_type), DIMENSION(:), POINTER :: rho_atom_set
1928 TYPE(rho_atom_type), POINTER :: rho_atom
1929 TYPE(section_vals_type), POINTER :: dft_section, hfx_section, input, &
1930 print_key, print_key_bqb, &
1931 print_key_voro, xc_section
1932
1933 CALL timeset(routinen, handle)
1934 NULLIFY (cell, dft_control, pw_env, auxbas_pw_pool, pw_pools, hfx_section, &
1935 atomic_kind_set, qs_kind_set, particle_set, rho, ks_rmpv, rho_ao, rho_r, &
1936 dft_section, xc_section, input, particles, subsys, matrix_vxc, v_hartree_rspace, &
1937 vee)
1938
1939 logger => cp_get_default_logger()
1940 output_unit = cp_logger_get_default_io_unit(logger)
1941
1942 cpassert(ASSOCIATED(qs_env))
1943 CALL get_qs_env(qs_env, &
1944 atomic_kind_set=atomic_kind_set, &
1945 qs_kind_set=qs_kind_set, &
1946 particle_set=particle_set, &
1947 cell=cell, &
1948 para_env=para_env, &
1949 dft_control=dft_control, &
1950 input=input, &
1951 do_kpoints=do_kpoints, &
1952 subsys=subsys)
1953 dft_section => section_vals_get_subs_vals(input, "DFT")
1954 CALL qs_subsys_get(subsys, particles=particles)
1955
1956 CALL get_qs_env(qs_env, rho=rho)
1957 CALL qs_rho_get(rho, rho_r=rho_r)
1958
1959 ! Print the total density (electronic + core charge)
1960 IF (btest(cp_print_key_should_output(logger%iter_info, input, &
1961 "DFT%PRINT%TOT_DENSITY_CUBE"), cp_p_file)) THEN
1962 NULLIFY (rho_core, rho0_s_gs)
1963 append_cube = section_get_lval(input, "DFT%PRINT%TOT_DENSITY_CUBE%APPEND")
1964 my_pos_cube = "REWIND"
1965 IF (append_cube) THEN
1966 my_pos_cube = "APPEND"
1967 END IF
1968
1969 CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, rho_core=rho_core, &
1970 rho0_s_gs=rho0_s_gs)
1971 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
1972 pw_pools=pw_pools)
1973 CALL auxbas_pw_pool%create_pw(wf_r)
1974 IF (dft_control%qs_control%gapw) THEN
1975 IF (dft_control%qs_control%gapw_control%nopaw_as_gpw) THEN
1976 CALL pw_axpy(rho_core, rho0_s_gs)
1977 CALL pw_transfer(rho0_s_gs, wf_r)
1978 CALL pw_axpy(rho_core, rho0_s_gs, -1.0_dp)
1979 ELSE
1980 CALL pw_transfer(rho0_s_gs, wf_r)
1981 END IF
1982 ELSE
1983 CALL pw_transfer(rho_core, wf_r)
1984 END IF
1985 DO ispin = 1, dft_control%nspins
1986 CALL pw_axpy(rho_r(ispin), wf_r)
1987 END DO
1988 filename = "TOTAL_DENSITY"
1989 mpi_io = .true.
1990 unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%TOT_DENSITY_CUBE", &
1991 extension=".cube", middle_name=trim(filename), file_position=my_pos_cube, &
1992 log_filename=.false., mpi_io=mpi_io)
1993 CALL cp_pw_to_cube(wf_r, unit_nr, "TOTAL DENSITY", &
1994 particles=particles, &
1995 stride=section_get_ivals(dft_section, "PRINT%TOT_DENSITY_CUBE%STRIDE"), mpi_io=mpi_io)
1996 CALL cp_print_key_finished_output(unit_nr, logger, input, &
1997 "DFT%PRINT%TOT_DENSITY_CUBE", mpi_io=mpi_io)
1998 CALL auxbas_pw_pool%give_back_pw(wf_r)
1999 END IF
2000
2001 ! Write cube file with electron density
2002 IF (btest(cp_print_key_should_output(logger%iter_info, input, &
2003 "DFT%PRINT%E_DENSITY_CUBE"), cp_p_file)) THEN
2004 CALL section_vals_val_get(dft_section, &
2005 keyword_name="PRINT%E_DENSITY_CUBE%DENSITY_INCLUDE", &
2006 c_val=print_density)
2007 print_density = trim(print_density)
2008 append_cube = section_get_lval(input, "DFT%PRINT%E_DENSITY_CUBE%APPEND")
2009 my_pos_cube = "REWIND"
2010 IF (append_cube) THEN
2011 my_pos_cube = "APPEND"
2012 END IF
2013 ! Write the info on core densities for the interface between cp2k and the XRD code
2014 ! together with the valence density they are used to compute the form factor (Fourier transform)
2015 xrd_interface = section_get_lval(input, "DFT%PRINT%E_DENSITY_CUBE%XRD_INTERFACE")
2016 IF (xrd_interface) THEN
2017 !cube file only contains soft density (GAPW)
2018 IF (dft_control%qs_control%gapw) print_density = "SOFT_DENSITY"
2019
2020 filename = "ELECTRON_DENSITY"
2021 unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%E_DENSITY_CUBE", &
2022 extension=".xrd", middle_name=trim(filename), &
2023 file_position=my_pos_cube, log_filename=.false.)
2024 ngto = section_get_ival(input, "DFT%PRINT%E_DENSITY_CUBE%NGAUSS")
2025 IF (output_unit > 0) THEN
2026 INQUIRE (unit=unit_nr, name=filename)
2027 WRITE (unit=output_unit, fmt="(/,T2,A,/,/,T2,A)") &
2028 "The electron density (atomic part) is written to the file:", &
2029 trim(filename)
2030 END IF
2031
2032 xc_section => section_vals_get_subs_vals(input, "DFT%XC")
2033 nkind = SIZE(atomic_kind_set)
2034 IF (unit_nr > 0) THEN
2035 WRITE (unit_nr, *) "Atomic (core) densities"
2036 WRITE (unit_nr, *) "Unit cell"
2037 WRITE (unit_nr, fmt="(3F20.12)") cell%hmat(1, 1), cell%hmat(1, 2), cell%hmat(1, 3)
2038 WRITE (unit_nr, fmt="(3F20.12)") cell%hmat(2, 1), cell%hmat(2, 2), cell%hmat(2, 3)
2039 WRITE (unit_nr, fmt="(3F20.12)") cell%hmat(3, 1), cell%hmat(3, 2), cell%hmat(3, 3)
2040 WRITE (unit_nr, *) "Atomic types"
2041 WRITE (unit_nr, *) nkind
2042 END IF
2043 ! calculate atomic density and core density
2044 ALLOCATE (ppdens(ngto, 2, nkind), aedens(ngto, 2, nkind), ccdens(ngto, 2, nkind))
2045 DO ikind = 1, nkind
2046 atomic_kind => atomic_kind_set(ikind)
2047 qs_kind => qs_kind_set(ikind)
2048 CALL get_atomic_kind(atomic_kind, name=name, element_symbol=element_symbol)
2049 CALL calculate_atomic_density(ppdens(:, :, ikind), atomic_kind, qs_kind, ngto, &
2050 iunit=output_unit, confine=.true.)
2051 CALL calculate_atomic_density(aedens(:, :, ikind), atomic_kind, qs_kind, ngto, &
2052 iunit=output_unit, allelectron=.true., confine=.true.)
2053 ccdens(:, 1, ikind) = aedens(:, 1, ikind)
2054 ccdens(:, 2, ikind) = 0._dp
2055 CALL project_function_a(ccdens(1:ngto, 2, ikind), ccdens(1:ngto, 1, ikind), &
2056 ppdens(1:ngto, 2, ikind), ppdens(1:ngto, 1, ikind), 0)
2057 ccdens(:, 2, ikind) = aedens(:, 2, ikind) - ccdens(:, 2, ikind)
2058 IF (unit_nr > 0) THEN
2059 WRITE (unit_nr, fmt="(I6,A10,A20)") ikind, trim(element_symbol), trim(name)
2060 WRITE (unit_nr, fmt="(I6)") ngto
2061 WRITE (unit_nr, *) " Total density"
2062 WRITE (unit_nr, fmt="(2G24.12)") (aedens(i, 1, ikind), aedens(i, 2, ikind), i=1, ngto)
2063 WRITE (unit_nr, *) " Core density"
2064 WRITE (unit_nr, fmt="(2G24.12)") (ccdens(i, 1, ikind), ccdens(i, 2, ikind), i=1, ngto)
2065 END IF
2066 NULLIFY (atomic_kind)
2067 END DO
2068
2069 IF (dft_control%qs_control%gapw) THEN
2070 CALL get_qs_env(qs_env=qs_env, rho_atom_set=rho_atom_set)
2071
2072 IF (unit_nr > 0) THEN
2073 WRITE (unit_nr, *) "Coordinates and GAPW density"
2074 END IF
2075 np = particles%n_els
2076 DO iat = 1, np
2077 CALL get_atomic_kind(particles%els(iat)%atomic_kind, kind_number=ikind)
2078 CALL get_qs_kind(qs_kind_set(ikind), grid_atom=grid_atom)
2079 rho_atom => rho_atom_set(iat)
2080 IF (ASSOCIATED(rho_atom%rho_rad_h(1)%r_coef)) THEN
2081 nr = SIZE(rho_atom%rho_rad_h(1)%r_coef, 1)
2082 niso = SIZE(rho_atom%rho_rad_h(1)%r_coef, 2)
2083 ELSE
2084 nr = 0
2085 niso = 0
2086 END IF
2087 CALL para_env%sum(nr)
2088 CALL para_env%sum(niso)
2089
2090 ALLOCATE (bfun(nr, niso))
2091 bfun = 0._dp
2092 DO ispin = 1, dft_control%nspins
2093 IF (ASSOCIATED(rho_atom%rho_rad_h(1)%r_coef)) THEN
2094 bfun(:, :) = bfun + rho_atom%rho_rad_h(ispin)%r_coef - rho_atom%rho_rad_s(ispin)%r_coef
2095 END IF
2096 END DO
2097 CALL para_env%sum(bfun)
2098 ccdens(:, 1, ikind) = ppdens(:, 1, ikind)
2099 ccdens(:, 2, ikind) = 0._dp
2100 IF (unit_nr > 0) THEN
2101 WRITE (unit_nr, '(I10,I5,3f12.6)') iat, ikind, particles%els(iat)%r
2102 END IF
2103 DO iso = 1, niso
2104 l = indso(1, iso)
2105 CALL project_function_b(ccdens(:, 2, ikind), ccdens(:, 1, ikind), bfun(:, iso), grid_atom, l)
2106 IF (unit_nr > 0) THEN
2107 WRITE (unit_nr, fmt="(3I6)") iso, l, ngto
2108 WRITE (unit_nr, fmt="(2G24.12)") (ccdens(i, 1, ikind), ccdens(i, 2, ikind), i=1, ngto)
2109 END IF
2110 END DO
2111 DEALLOCATE (bfun)
2112 END DO
2113 ELSE
2114 IF (unit_nr > 0) THEN
2115 WRITE (unit_nr, *) "Coordinates"
2116 np = particles%n_els
2117 DO iat = 1, np
2118 CALL get_atomic_kind(particles%els(iat)%atomic_kind, kind_number=ikind)
2119 WRITE (unit_nr, '(I10,I5,3f12.6)') iat, ikind, particles%els(iat)%r
2120 END DO
2121 END IF
2122 END IF
2123
2124 DEALLOCATE (ppdens, aedens, ccdens)
2125
2126 CALL cp_print_key_finished_output(unit_nr, logger, input, &
2127 "DFT%PRINT%E_DENSITY_CUBE")
2128
2129 END IF
2130 IF (dft_control%qs_control%gapw .AND. print_density == "TOTAL_DENSITY") THEN
2131 ! total density in g-space not implemented for k-points
2132 cpassert(.NOT. do_kpoints)
2133 ! Print total electronic density
2134 CALL get_qs_env(qs_env=qs_env, &
2135 pw_env=pw_env)
2136 CALL pw_env_get(pw_env=pw_env, &
2137 auxbas_pw_pool=auxbas_pw_pool, &
2138 pw_pools=pw_pools)
2139 CALL auxbas_pw_pool%create_pw(pw=rho_elec_rspace)
2140 CALL pw_zero(rho_elec_rspace)
2141 CALL auxbas_pw_pool%create_pw(pw=rho_elec_gspace)
2142 CALL pw_zero(rho_elec_gspace)
2143 CALL get_pw_grid_info(pw_grid=rho_elec_gspace%pw_grid, &
2144 dr=dr, &
2145 vol=volume)
2146 q_max = sqrt(sum((pi/dr(:))**2))
2147 CALL calculate_rhotot_elec_gspace(qs_env=qs_env, &
2148 auxbas_pw_pool=auxbas_pw_pool, &
2149 rhotot_elec_gspace=rho_elec_gspace, &
2150 q_max=q_max, &
2151 rho_hard=rho_hard, &
2152 rho_soft=rho_soft)
2153 rho_total = rho_hard + rho_soft
2154 CALL get_pw_grid_info(pw_grid=rho_elec_gspace%pw_grid, &
2155 vol=volume)
2156 ! rhotot pw coefficients are by default scaled by grid volume
2157 ! need to undo this to get proper charge from printed cube
2158 CALL pw_scale(rho_elec_gspace, 1.0_dp/volume)
2159
2160 CALL pw_transfer(rho_elec_gspace, rho_elec_rspace)
2161 rho_total_rspace = pw_integrate_function(rho_elec_rspace, isign=-1)
2162 filename = "TOTAL_ELECTRON_DENSITY"
2163 mpi_io = .true.
2164 unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%E_DENSITY_CUBE", &
2165 extension=".cube", middle_name=trim(filename), &
2166 file_position=my_pos_cube, log_filename=.false., mpi_io=mpi_io, &
2167 fout=mpi_filename)
2168 IF (output_unit > 0) THEN
2169 IF (.NOT. mpi_io) THEN
2170 INQUIRE (unit=unit_nr, name=filename)
2171 ELSE
2172 filename = mpi_filename
2173 END IF
2174 WRITE (unit=output_unit, fmt="(/,T2,A,/,/,T2,A)") &
2175 "The total electron density is written in cube file format to the file:", &
2176 trim(filename)
2177 WRITE (unit=output_unit, fmt="(/,(T2,A,F20.10))") &
2178 "q(max) [1/Angstrom] :", q_max/angstrom, &
2179 "Soft electronic charge (G-space) :", rho_soft, &
2180 "Hard electronic charge (G-space) :", rho_hard, &
2181 "Total electronic charge (G-space):", rho_total, &
2182 "Total electronic charge (R-space):", rho_total_rspace
2183 END IF
2184 CALL cp_pw_to_cube(rho_elec_rspace, unit_nr, "TOTAL ELECTRON DENSITY", &
2185 particles=particles, &
2186 stride=section_get_ivals(dft_section, "PRINT%E_DENSITY_CUBE%STRIDE"), mpi_io=mpi_io)
2187 CALL cp_print_key_finished_output(unit_nr, logger, input, &
2188 "DFT%PRINT%E_DENSITY_CUBE", mpi_io=mpi_io)
2189 ! Print total spin density for spin-polarized systems
2190 IF (dft_control%nspins > 1) THEN
2191 CALL pw_zero(rho_elec_gspace)
2192 CALL pw_zero(rho_elec_rspace)
2193 CALL calculate_rhotot_elec_gspace(qs_env=qs_env, &
2194 auxbas_pw_pool=auxbas_pw_pool, &
2195 rhotot_elec_gspace=rho_elec_gspace, &
2196 q_max=q_max, &
2197 rho_hard=rho_hard, &
2198 rho_soft=rho_soft, &
2199 fsign=-1.0_dp)
2200 rho_total = rho_hard + rho_soft
2201
2202 ! rhotot pw coefficients are by default scaled by grid volume
2203 ! need to undo this to get proper charge from printed cube
2204 CALL pw_scale(rho_elec_gspace, 1.0_dp/volume)
2205
2206 CALL pw_transfer(rho_elec_gspace, rho_elec_rspace)
2207 rho_total_rspace = pw_integrate_function(rho_elec_rspace, isign=-1)
2208 filename = "TOTAL_SPIN_DENSITY"
2209 mpi_io = .true.
2210 unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%E_DENSITY_CUBE", &
2211 extension=".cube", middle_name=trim(filename), &
2212 file_position=my_pos_cube, log_filename=.false., mpi_io=mpi_io, &
2213 fout=mpi_filename)
2214 IF (output_unit > 0) THEN
2215 IF (.NOT. mpi_io) THEN
2216 INQUIRE (unit=unit_nr, name=filename)
2217 ELSE
2218 filename = mpi_filename
2219 END IF
2220 WRITE (unit=output_unit, fmt="(/,T2,A,/,/,T2,A)") &
2221 "The total spin density is written in cube file format to the file:", &
2222 trim(filename)
2223 WRITE (unit=output_unit, fmt="(/,(T2,A,F20.10))") &
2224 "q(max) [1/Angstrom] :", q_max/angstrom, &
2225 "Soft part of the spin density (G-space):", rho_soft, &
2226 "Hard part of the spin density (G-space):", rho_hard, &
2227 "Total spin density (G-space) :", rho_total, &
2228 "Total spin density (R-space) :", rho_total_rspace
2229 END IF
2230 CALL cp_pw_to_cube(rho_elec_rspace, unit_nr, "TOTAL SPIN DENSITY", &
2231 particles=particles, &
2232 stride=section_get_ivals(dft_section, "PRINT%E_DENSITY_CUBE%STRIDE"), mpi_io=mpi_io)
2233 CALL cp_print_key_finished_output(unit_nr, logger, input, &
2234 "DFT%PRINT%E_DENSITY_CUBE", mpi_io=mpi_io)
2235 END IF
2236 CALL auxbas_pw_pool%give_back_pw(rho_elec_gspace)
2237 CALL auxbas_pw_pool%give_back_pw(rho_elec_rspace)
2238
2239 ELSE IF (print_density == "SOFT_DENSITY" .OR. .NOT. dft_control%qs_control%gapw) THEN
2240 IF (dft_control%nspins > 1) THEN
2241 CALL get_qs_env(qs_env=qs_env, &
2242 pw_env=pw_env)
2243 CALL pw_env_get(pw_env=pw_env, &
2244 auxbas_pw_pool=auxbas_pw_pool, &
2245 pw_pools=pw_pools)
2246 CALL auxbas_pw_pool%create_pw(pw=rho_elec_rspace)
2247 CALL pw_copy(rho_r(1), rho_elec_rspace)
2248 CALL pw_axpy(rho_r(2), rho_elec_rspace)
2249 filename = "ELECTRON_DENSITY"
2250 mpi_io = .true.
2251 unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%E_DENSITY_CUBE", &
2252 extension=".cube", middle_name=trim(filename), &
2253 file_position=my_pos_cube, log_filename=.false., mpi_io=mpi_io, &
2254 fout=mpi_filename)
2255 IF (output_unit > 0) THEN
2256 IF (.NOT. mpi_io) THEN
2257 INQUIRE (unit=unit_nr, name=filename)
2258 ELSE
2259 filename = mpi_filename
2260 END IF
2261 WRITE (unit=output_unit, fmt="(/,T2,A,/,/,T2,A)") &
2262 "The sum of alpha and beta density is written in cube file format to the file:", &
2263 trim(filename)
2264 END IF
2265 CALL cp_pw_to_cube(rho_elec_rspace, unit_nr, "SUM OF ALPHA AND BETA DENSITY", &
2266 particles=particles, stride=section_get_ivals(dft_section, "PRINT%E_DENSITY_CUBE%STRIDE"), &
2267 mpi_io=mpi_io)
2268 CALL cp_print_key_finished_output(unit_nr, logger, input, &
2269 "DFT%PRINT%E_DENSITY_CUBE", mpi_io=mpi_io)
2270 CALL pw_copy(rho_r(1), rho_elec_rspace)
2271 CALL pw_axpy(rho_r(2), rho_elec_rspace, alpha=-1.0_dp)
2272 filename = "SPIN_DENSITY"
2273 mpi_io = .true.
2274 unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%E_DENSITY_CUBE", &
2275 extension=".cube", middle_name=trim(filename), &
2276 file_position=my_pos_cube, log_filename=.false., mpi_io=mpi_io, &
2277 fout=mpi_filename)
2278 IF (output_unit > 0) THEN
2279 IF (.NOT. mpi_io) THEN
2280 INQUIRE (unit=unit_nr, name=filename)
2281 ELSE
2282 filename = mpi_filename
2283 END IF
2284 WRITE (unit=output_unit, fmt="(/,T2,A,/,/,T2,A)") &
2285 "The spin density is written in cube file format to the file:", &
2286 trim(filename)
2287 END IF
2288 CALL cp_pw_to_cube(rho_elec_rspace, unit_nr, "SPIN DENSITY", &
2289 particles=particles, &
2290 stride=section_get_ivals(dft_section, "PRINT%E_DENSITY_CUBE%STRIDE"), mpi_io=mpi_io)
2291 CALL cp_print_key_finished_output(unit_nr, logger, input, &
2292 "DFT%PRINT%E_DENSITY_CUBE", mpi_io=mpi_io)
2293 CALL auxbas_pw_pool%give_back_pw(rho_elec_rspace)
2294 ELSE
2295 filename = "ELECTRON_DENSITY"
2296 mpi_io = .true.
2297 unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%E_DENSITY_CUBE", &
2298 extension=".cube", middle_name=trim(filename), &
2299 file_position=my_pos_cube, log_filename=.false., mpi_io=mpi_io, &
2300 fout=mpi_filename)
2301 IF (output_unit > 0) THEN
2302 IF (.NOT. mpi_io) THEN
2303 INQUIRE (unit=unit_nr, name=filename)
2304 ELSE
2305 filename = mpi_filename
2306 END IF
2307 WRITE (unit=output_unit, fmt="(/,T2,A,/,/,T2,A)") &
2308 "The electron density is written in cube file format to the file:", &
2309 trim(filename)
2310 END IF
2311 CALL cp_pw_to_cube(rho_r(1), unit_nr, "ELECTRON DENSITY", &
2312 particles=particles, &
2313 stride=section_get_ivals(dft_section, "PRINT%E_DENSITY_CUBE%STRIDE"), mpi_io=mpi_io)
2314 CALL cp_print_key_finished_output(unit_nr, logger, input, &
2315 "DFT%PRINT%E_DENSITY_CUBE", mpi_io=mpi_io)
2316 END IF ! nspins
2317
2318 ELSE IF (dft_control%qs_control%gapw .AND. print_density == "TOTAL_HARD_APPROX") THEN
2319 CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, rho0_mpole=rho0_mpole, natom=natom)
2320 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, pw_pools=pw_pools)
2321 CALL auxbas_pw_pool%create_pw(rho_elec_rspace)
2322
2323 NULLIFY (my_q0)
2324 ALLOCATE (my_q0(natom))
2325 my_q0 = 0.0_dp
2326
2327 ! (eta/pi)**3: normalization for 3d gaussian of form exp(-eta*r**2)
2328 norm_factor = sqrt((rho0_mpole%zet0_h/pi)**3)
2329
2330 ! store hard part of electronic density in array
2331 DO iat = 1, natom
2332 my_q0(iat) = sum(rho0_mpole%mp_rho(iat)%Q0(1:dft_control%nspins))*norm_factor
2333 END DO
2334 ! multiply coeff with gaussian and put on realspace grid
2335 ! coeff is the gaussian prefactor, eta the gaussian exponent
2336 CALL calculate_rho_resp_all(rho_elec_rspace, coeff=my_q0, natom=natom, eta=rho0_mpole%zet0_h, qs_env=qs_env)
2337 rho_hard = pw_integrate_function(rho_elec_rspace, isign=-1)
2338
2339 rho_soft = 0.0_dp
2340 DO ispin = 1, dft_control%nspins
2341 CALL pw_axpy(rho_r(ispin), rho_elec_rspace)
2342 rho_soft = rho_soft + pw_integrate_function(rho_r(ispin), isign=-1)
2343 END DO
2344
2345 rho_total_rspace = rho_soft + rho_hard
2346
2347 filename = "ELECTRON_DENSITY"
2348 mpi_io = .true.
2349 unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%E_DENSITY_CUBE", &
2350 extension=".cube", middle_name=trim(filename), &
2351 file_position=my_pos_cube, log_filename=.false., mpi_io=mpi_io, &
2352 fout=mpi_filename)
2353 IF (output_unit > 0) THEN
2354 IF (.NOT. mpi_io) THEN
2355 INQUIRE (unit=unit_nr, name=filename)
2356 ELSE
2357 filename = mpi_filename
2358 END IF
2359 WRITE (unit=output_unit, fmt="(/,T2,A,/,/,T2,A)") &
2360 "The electron density is written in cube file format to the file:", &
2361 trim(filename)
2362 WRITE (unit=output_unit, fmt="(/,(T2,A,F20.10))") &
2363 "Soft electronic charge (R-space) :", rho_soft, &
2364 "Hard electronic charge (R-space) :", rho_hard, &
2365 "Total electronic charge (R-space):", rho_total_rspace
2366 END IF
2367 CALL cp_pw_to_cube(rho_elec_rspace, unit_nr, "ELECTRON DENSITY", &
2368 particles=particles, stride=section_get_ivals(dft_section, "PRINT%E_DENSITY_CUBE%STRIDE"), &
2369 mpi_io=mpi_io)
2370 CALL cp_print_key_finished_output(unit_nr, logger, input, &
2371 "DFT%PRINT%E_DENSITY_CUBE", mpi_io=mpi_io)
2372
2373 !------------
2374 IF (dft_control%nspins > 1) THEN
2375 DO iat = 1, natom
2376 my_q0(iat) = (rho0_mpole%mp_rho(iat)%Q0(1) - rho0_mpole%mp_rho(iat)%Q0(2))*norm_factor
2377 END DO
2378 CALL pw_zero(rho_elec_rspace)
2379 CALL calculate_rho_resp_all(rho_elec_rspace, coeff=my_q0, natom=natom, eta=rho0_mpole%zet0_h, qs_env=qs_env)
2380 rho_hard = pw_integrate_function(rho_elec_rspace, isign=-1)
2381
2382 CALL pw_axpy(rho_r(1), rho_elec_rspace)
2383 CALL pw_axpy(rho_r(2), rho_elec_rspace, alpha=-1.0_dp)
2384 rho_soft = pw_integrate_function(rho_r(1), isign=-1) &
2385 - pw_integrate_function(rho_r(2), isign=-1)
2386
2387 rho_total_rspace = rho_soft + rho_hard
2388
2389 filename = "SPIN_DENSITY"
2390 mpi_io = .true.
2391 unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%E_DENSITY_CUBE", &
2392 extension=".cube", middle_name=trim(filename), &
2393 file_position=my_pos_cube, log_filename=.false., mpi_io=mpi_io, &
2394 fout=mpi_filename)
2395 IF (output_unit > 0) THEN
2396 IF (.NOT. mpi_io) THEN
2397 INQUIRE (unit=unit_nr, name=filename)
2398 ELSE
2399 filename = mpi_filename
2400 END IF
2401 WRITE (unit=output_unit, fmt="(/,T2,A,/,/,T2,A)") &
2402 "The spin density is written in cube file format to the file:", &
2403 trim(filename)
2404 WRITE (unit=output_unit, fmt="(/,(T2,A,F20.10))") &
2405 "Soft part of the spin density :", rho_soft, &
2406 "Hard part of the spin density :", rho_hard, &
2407 "Total spin density (R-space) :", rho_total_rspace
2408 END IF
2409 CALL cp_pw_to_cube(rho_elec_rspace, unit_nr, "SPIN DENSITY", &
2410 particles=particles, &
2411 stride=section_get_ivals(dft_section, "PRINT%E_DENSITY_CUBE%STRIDE"), mpi_io=mpi_io)
2412 CALL cp_print_key_finished_output(unit_nr, logger, input, &
2413 "DFT%PRINT%E_DENSITY_CUBE", mpi_io=mpi_io)
2414 END IF ! nspins
2415 CALL auxbas_pw_pool%give_back_pw(rho_elec_rspace)
2416 DEALLOCATE (my_q0)
2417 END IF ! print_density
2418 END IF ! print key
2419
2420 IF (btest(cp_print_key_should_output(logger%iter_info, &
2421 dft_section, "PRINT%ENERGY_WINDOWS"), cp_p_file) .AND. .NOT. do_kpoints) THEN
2422 CALL energy_windows(qs_env)
2423 END IF
2424
2425 ! Print the hartree potential
2426 IF (btest(cp_print_key_should_output(logger%iter_info, input, &
2427 "DFT%PRINT%V_HARTREE_CUBE"), cp_p_file)) THEN
2428
2429 CALL get_qs_env(qs_env=qs_env, &
2430 pw_env=pw_env, &
2431 v_hartree_rspace=v_hartree_rspace)
2432 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
2433 CALL auxbas_pw_pool%create_pw(aux_r)
2434
2435 append_cube = section_get_lval(input, "DFT%PRINT%V_HARTREE_CUBE%APPEND")
2436 my_pos_cube = "REWIND"
2437 IF (append_cube) THEN
2438 my_pos_cube = "APPEND"
2439 END IF
2440 mpi_io = .true.
2441 CALL get_qs_env(qs_env=qs_env, pw_env=pw_env)
2442 CALL pw_env_get(pw_env)
2443 unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%V_HARTREE_CUBE", &
2444 extension=".cube", middle_name="v_hartree", file_position=my_pos_cube, mpi_io=mpi_io)
2445 udvol = 1.0_dp/v_hartree_rspace%pw_grid%dvol
2446
2447 CALL pw_copy(v_hartree_rspace, aux_r)
2448 CALL pw_scale(aux_r, udvol)
2449
2450 CALL cp_pw_to_cube(aux_r, unit_nr, "HARTREE POTENTIAL", particles=particles, &
2451 stride=section_get_ivals(dft_section, &
2452 "PRINT%V_HARTREE_CUBE%STRIDE"), mpi_io=mpi_io)
2453 CALL cp_print_key_finished_output(unit_nr, logger, input, &
2454 "DFT%PRINT%V_HARTREE_CUBE", mpi_io=mpi_io)
2455
2456 CALL auxbas_pw_pool%give_back_pw(aux_r)
2457 END IF
2458
2459 ! Print the external potential
2460 IF (btest(cp_print_key_should_output(logger%iter_info, input, &
2461 "DFT%PRINT%EXTERNAL_POTENTIAL_CUBE"), cp_p_file)) THEN
2462 IF (dft_control%apply_external_potential) THEN
2463 CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, vee=vee)
2464 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
2465 CALL auxbas_pw_pool%create_pw(aux_r)
2466
2467 append_cube = section_get_lval(input, "DFT%PRINT%EXTERNAL_POTENTIAL_CUBE%APPEND")
2468 my_pos_cube = "REWIND"
2469 IF (append_cube) THEN
2470 my_pos_cube = "APPEND"
2471 END IF
2472 mpi_io = .true.
2473 CALL pw_env_get(pw_env)
2474 unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%EXTERNAL_POTENTIAL_CUBE", &
2475 extension=".cube", middle_name="ext_pot", file_position=my_pos_cube, mpi_io=mpi_io)
2476
2477 CALL pw_copy(vee, aux_r)
2478
2479 CALL cp_pw_to_cube(aux_r, unit_nr, "EXTERNAL POTENTIAL", particles=particles, &
2480 stride=section_get_ivals(dft_section, &
2481 "PRINT%EXTERNAL_POTENTIAL_CUBE%STRIDE"), mpi_io=mpi_io)
2482 CALL cp_print_key_finished_output(unit_nr, logger, input, &
2483 "DFT%PRINT%EXTERNAL_POTENTIAL_CUBE", mpi_io=mpi_io)
2484
2485 CALL auxbas_pw_pool%give_back_pw(aux_r)
2486 END IF
2487 END IF
2488
2489 ! Print the Electrical Field Components
2490 IF (btest(cp_print_key_should_output(logger%iter_info, input, &
2491 "DFT%PRINT%EFIELD_CUBE"), cp_p_file)) THEN
2492
2493 CALL get_qs_env(qs_env=qs_env, pw_env=pw_env)
2494 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
2495 CALL auxbas_pw_pool%create_pw(aux_r)
2496 CALL auxbas_pw_pool%create_pw(aux_g)
2497
2498 append_cube = section_get_lval(input, "DFT%PRINT%EFIELD_CUBE%APPEND")
2499 my_pos_cube = "REWIND"
2500 IF (append_cube) THEN
2501 my_pos_cube = "APPEND"
2502 END IF
2503 CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, &
2504 v_hartree_rspace=v_hartree_rspace)
2505 CALL pw_env_get(pw_env)
2506 udvol = 1.0_dp/v_hartree_rspace%pw_grid%dvol
2507 DO id = 1, 3
2508 mpi_io = .true.
2509 unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%EFIELD_CUBE", &
2510 extension=".cube", middle_name="efield_"//cdir(id), file_position=my_pos_cube, &
2511 mpi_io=mpi_io)
2512
2513 CALL pw_transfer(v_hartree_rspace, aux_g)
2514 nd = 0
2515 nd(id) = 1
2516 CALL pw_derive(aux_g, nd)
2517 CALL pw_transfer(aux_g, aux_r)
2518 CALL pw_scale(aux_r, udvol)
2519
2520 CALL cp_pw_to_cube(aux_r, &
2521 unit_nr, "ELECTRIC FIELD", particles=particles, &
2522 stride=section_get_ivals(dft_section, &
2523 "PRINT%EFIELD_CUBE%STRIDE"), mpi_io=mpi_io)
2524 CALL cp_print_key_finished_output(unit_nr, logger, input, &
2525 "DFT%PRINT%EFIELD_CUBE", mpi_io=mpi_io)
2526 END DO
2527
2528 CALL auxbas_pw_pool%give_back_pw(aux_r)
2529 CALL auxbas_pw_pool%give_back_pw(aux_g)
2530 END IF
2531
2532 ! Write cube files from the local energy
2533 CALL qs_scf_post_local_energy(input, logger, qs_env)
2534
2535 ! Write cube files from the local stress tensor
2536 CALL qs_scf_post_local_stress(input, logger, qs_env)
2537
2538 ! Write cube files from the implicit Poisson solver
2539 CALL qs_scf_post_ps_implicit(input, logger, qs_env)
2540
2541 ! post SCF Transport
2542 CALL qs_scf_post_transport(qs_env)
2543
2544 CALL section_vals_val_get(input, "DFT%PRINT%AO_MATRICES%OMIT_HEADERS", l_val=omit_headers)
2545 ! Write the density matrices
2546 IF (btest(cp_print_key_should_output(logger%iter_info, input, &
2547 "DFT%PRINT%AO_MATRICES/DENSITY"), cp_p_file)) THEN
2548 iw = cp_print_key_unit_nr(logger, input, "DFT%PRINT%AO_MATRICES/DENSITY", &
2549 extension=".Log")
2550 CALL section_vals_val_get(input, "DFT%PRINT%AO_MATRICES%NDIGITS", i_val=after)
2551 CALL qs_rho_get(rho, rho_ao_kp=rho_ao)
2552 after = min(max(after, 1), 16)
2553 DO ispin = 1, dft_control%nspins
2554 DO img = 1, dft_control%nimages
2555 CALL cp_dbcsr_write_sparse_matrix(rho_ao(ispin, img)%matrix, 4, after, qs_env, &
2556 para_env, output_unit=iw, omit_headers=omit_headers)
2557 END DO
2558 END DO
2559 CALL cp_print_key_finished_output(iw, logger, input, &
2560 "DFT%PRINT%AO_MATRICES/DENSITY")
2561 END IF
2562
2563 ! Write the Kohn-Sham matrices
2564 write_ks = btest(cp_print_key_should_output(logger%iter_info, input, &
2565 "DFT%PRINT%AO_MATRICES/KOHN_SHAM_MATRIX"), cp_p_file)
2566 write_xc = btest(cp_print_key_should_output(logger%iter_info, input, &
2567 "DFT%PRINT%AO_MATRICES/MATRIX_VXC"), cp_p_file)
2568 ! we need to update stuff before writing, potentially computing the matrix_vxc
2569 IF (write_ks .OR. write_xc) THEN
2570 IF (write_xc) qs_env%requires_matrix_vxc = .true.
2571 CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.true.)
2572 CALL qs_ks_update_qs_env(qs_env, calculate_forces=.false., &
2573 just_energy=.false.)
2574 IF (write_xc) qs_env%requires_matrix_vxc = .false.
2575 END IF
2576
2577 ! Write the Kohn-Sham matrices
2578 IF (write_ks) THEN
2579 iw = cp_print_key_unit_nr(logger, input, "DFT%PRINT%AO_MATRICES/KOHN_SHAM_MATRIX", &
2580 extension=".Log")
2581 CALL get_qs_env(qs_env=qs_env, matrix_ks_kp=ks_rmpv)
2582 CALL section_vals_val_get(input, "DFT%PRINT%AO_MATRICES%NDIGITS", i_val=after)
2583 after = min(max(after, 1), 16)
2584 DO ispin = 1, dft_control%nspins
2585 DO img = 1, dft_control%nimages
2586 CALL cp_dbcsr_write_sparse_matrix(ks_rmpv(ispin, img)%matrix, 4, after, qs_env, &
2587 para_env, output_unit=iw, omit_headers=omit_headers)
2588 END DO
2589 END DO
2590 CALL cp_print_key_finished_output(iw, logger, input, &
2591 "DFT%PRINT%AO_MATRICES/KOHN_SHAM_MATRIX")
2592 END IF
2593
2594 ! write csr matrices
2595 ! matrices in terms of the PAO basis will be taken care of in pao_post_scf.
2596 IF (.NOT. dft_control%qs_control%pao) THEN
2597 CALL write_ks_matrix_csr(qs_env, input)
2598 CALL write_s_matrix_csr(qs_env, input)
2599 END IF
2600
2601 ! write adjacency matrix
2602 CALL write_adjacency_matrix(qs_env, input)
2603
2604 ! Write the xc matrix
2605 IF (write_xc) THEN
2606 CALL get_qs_env(qs_env=qs_env, matrix_vxc_kp=matrix_vxc)
2607 cpassert(ASSOCIATED(matrix_vxc))
2608 iw = cp_print_key_unit_nr(logger, input, "DFT%PRINT%AO_MATRICES/MATRIX_VXC", &
2609 extension=".Log")
2610 CALL section_vals_val_get(input, "DFT%PRINT%AO_MATRICES%NDIGITS", i_val=after)
2611 after = min(max(after, 1), 16)
2612 DO ispin = 1, dft_control%nspins
2613 DO img = 1, dft_control%nimages
2614 CALL cp_dbcsr_write_sparse_matrix(matrix_vxc(ispin, img)%matrix, 4, after, qs_env, &
2615 para_env, output_unit=iw, omit_headers=omit_headers)
2616 END DO
2617 END DO
2618 CALL cp_print_key_finished_output(iw, logger, input, &
2619 "DFT%PRINT%AO_MATRICES/MATRIX_VXC")
2620 END IF
2621
2622 ! Write the [H,r] commutator matrices
2623 IF (btest(cp_print_key_should_output(logger%iter_info, input, &
2624 "DFT%PRINT%AO_MATRICES/COMMUTATOR_HR"), cp_p_file)) THEN
2625 iw = cp_print_key_unit_nr(logger, input, "DFT%PRINT%AO_MATRICES/COMMUTATOR_HR", &
2626 extension=".Log")
2627 CALL section_vals_val_get(input, "DFT%PRINT%AO_MATRICES%NDIGITS", i_val=after)
2628 NULLIFY (matrix_hr)
2629 CALL build_com_hr_matrix(qs_env, matrix_hr)
2630 after = min(max(after, 1), 16)
2631 DO img = 1, 3
2632 CALL cp_dbcsr_write_sparse_matrix(matrix_hr(img)%matrix, 4, after, qs_env, &
2633 para_env, output_unit=iw, omit_headers=omit_headers)
2634 END DO
2635 CALL dbcsr_deallocate_matrix_set(matrix_hr)
2636 CALL cp_print_key_finished_output(iw, logger, input, &
2637 "DFT%PRINT%AO_MATRICES/COMMUTATOR_HR")
2638 END IF
2639
2640 ! Compute the Mulliken charges
2641 print_key => section_vals_get_subs_vals(input, "DFT%PRINT%MULLIKEN")
2642 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
2643 unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%MULLIKEN", extension=".mulliken", log_filename=.false.)
2644 print_level = 1
2645 CALL section_vals_val_get(print_key, "PRINT_GOP", l_val=print_it)
2646 IF (print_it) print_level = 2
2647 CALL section_vals_val_get(print_key, "PRINT_ALL", l_val=print_it)
2648 IF (print_it) print_level = 3
2649 CALL mulliken_population_analysis(qs_env, unit_nr, print_level)
2650 CALL cp_print_key_finished_output(unit_nr, logger, input, "DFT%PRINT%MULLIKEN")
2651 END IF
2652
2653 ! Compute the Hirshfeld charges
2654 print_key => section_vals_get_subs_vals(input, "DFT%PRINT%HIRSHFELD")
2655 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
2656 ! we check if real space density is available
2657 NULLIFY (rho)
2658 CALL get_qs_env(qs_env=qs_env, rho=rho)
2659 CALL qs_rho_get(rho, rho_r_valid=rho_r_valid)
2660 IF (rho_r_valid) THEN
2661 unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%HIRSHFELD", extension=".hirshfeld", log_filename=.false.)
2662 CALL hirshfeld_charges(qs_env, print_key, unit_nr)
2663 CALL cp_print_key_finished_output(unit_nr, logger, input, "DFT%PRINT%HIRSHFELD")
2664 END IF
2665 END IF
2666
2667 ! Do a Voronoi Integration or write a compressed BQB File
2668 print_key_voro => section_vals_get_subs_vals(input, "DFT%PRINT%VORONOI")
2669 print_key_bqb => section_vals_get_subs_vals(input, "DFT%PRINT%E_DENSITY_BQB")
2670 IF (btest(cp_print_key_should_output(logger%iter_info, print_key_voro), cp_p_file)) THEN
2671 should_print_voro = 1
2672 ELSE
2673 should_print_voro = 0
2674 END IF
2675 IF (btest(cp_print_key_should_output(logger%iter_info, print_key_bqb), cp_p_file)) THEN
2676 should_print_bqb = 1
2677 ELSE
2678 should_print_bqb = 0
2679 END IF
2680 IF ((should_print_voro /= 0) .OR. (should_print_bqb /= 0)) THEN
2681
2682 ! we check if real space density is available
2683 NULLIFY (rho)
2684 CALL get_qs_env(qs_env=qs_env, rho=rho)
2685 CALL qs_rho_get(rho, rho_r_valid=rho_r_valid)
2686 IF (rho_r_valid) THEN
2687
2688 IF (dft_control%nspins > 1) THEN
2689 CALL get_qs_env(qs_env=qs_env, &
2690 pw_env=pw_env)
2691 CALL pw_env_get(pw_env=pw_env, &
2692 auxbas_pw_pool=auxbas_pw_pool, &
2693 pw_pools=pw_pools)
2694 NULLIFY (mb_rho)
2695 ALLOCATE (mb_rho)
2696 CALL auxbas_pw_pool%create_pw(pw=mb_rho)
2697 CALL pw_copy(rho_r(1), mb_rho)
2698 CALL pw_axpy(rho_r(2), mb_rho)
2699 !CALL voronoi_analysis(qs_env, rho_elec_rspace, print_key, unit_nr)
2700 ELSE
2701 mb_rho => rho_r(1)
2702 !CALL voronoi_analysis( qs_env, rho_r(1), print_key, unit_nr )
2703 END IF ! nspins
2704
2705 IF (should_print_voro /= 0) THEN
2706 CALL section_vals_val_get(print_key_voro, "OUTPUT_TEXT", l_val=voro_print_txt)
2707 IF (voro_print_txt) THEN
2708 append_voro = section_get_lval(input, "DFT%PRINT%VORONOI%APPEND")
2709 my_pos_voro = "REWIND"
2710 IF (append_voro) THEN
2711 my_pos_voro = "APPEND"
2712 END IF
2713 unit_nr_voro = cp_print_key_unit_nr(logger, input, "DFT%PRINT%VORONOI", extension=".voronoi", &
2714 file_position=my_pos_voro, log_filename=.false.)
2715 ELSE
2716 unit_nr_voro = 0
2717 END IF
2718 ELSE
2719 unit_nr_voro = 0
2720 END IF
2721
2722 CALL entry_voronoi_or_bqb(should_print_voro, should_print_bqb, print_key_voro, print_key_bqb, &
2723 unit_nr_voro, qs_env, mb_rho)
2724
2725 IF (dft_control%nspins > 1) THEN
2726 CALL auxbas_pw_pool%give_back_pw(mb_rho)
2727 DEALLOCATE (mb_rho)
2728 END IF
2729
2730 IF (unit_nr_voro > 0) THEN
2731 CALL cp_print_key_finished_output(unit_nr_voro, logger, input, "DFT%PRINT%VORONOI")
2732 END IF
2733
2734 END IF
2735 END IF
2736
2737 ! MAO analysis
2738 print_key => section_vals_get_subs_vals(input, "DFT%PRINT%MAO_ANALYSIS")
2739 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
2740 unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%MAO_ANALYSIS", extension=".mao", log_filename=.false.)
2741 CALL mao_analysis(qs_env, print_key, unit_nr)
2742 CALL cp_print_key_finished_output(unit_nr, logger, input, "DFT%PRINT%MAO_ANALYSIS")
2743 END IF
2744
2745 ! MINBAS analysis
2746 print_key => section_vals_get_subs_vals(input, "DFT%PRINT%MINBAS_ANALYSIS")
2747 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
2748 unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%MINBAS_ANALYSIS", extension=".mao", log_filename=.false.)
2749 CALL minbas_analysis(qs_env, print_key, unit_nr)
2750 CALL cp_print_key_finished_output(unit_nr, logger, input, "DFT%PRINT%MINBAS_ANALYSIS")
2751 END IF
2752
2753 ! IAO analysis
2754 print_key => section_vals_get_subs_vals(input, "DFT%PRINT%IAO_ANALYSIS")
2755 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
2756 unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%IAO_ANALYSIS", extension=".iao", log_filename=.false.)
2757 CALL iao_read_input(iao_env, print_key, cell)
2758 IF (iao_env%do_iao) THEN
2759 CALL iao_wfn_analysis(qs_env, iao_env, unit_nr)
2760 END IF
2761 CALL cp_print_key_finished_output(unit_nr, logger, input, "DFT%PRINT%IAO_ANALYSIS")
2762 END IF
2763
2764 ! Energy Decomposition Analysis
2765 print_key => section_vals_get_subs_vals(input, "DFT%PRINT%ENERGY_DECOMPOSITION_ANALYSIS")
2766 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
2767 unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%ENERGY_DECOMPOSITION_ANALYSIS", &
2768 extension=".mao", log_filename=.false.)
2769 CALL edmf_analysis(qs_env, print_key, unit_nr)
2770 CALL cp_print_key_finished_output(unit_nr, logger, input, "DFT%PRINT%ENERGY_DECOMPOSITION_ANALYSIS")
2771 END IF
2772
2773 ! Print the density in the RI-HFX basis
2774 hfx_section => section_vals_get_subs_vals(input, "DFT%XC%HF")
2775 CALL section_vals_get(hfx_section, explicit=do_hfx)
2776 CALL section_vals_get(hfx_section, n_repetition=n_rep_hf)
2777 IF (do_hfx) THEN
2778 DO i = 1, n_rep_hf
2779 IF (qs_env%x_data(i, 1)%do_hfx_ri) CALL print_ri_hfx(qs_env%x_data(i, 1)%ri_data, qs_env)
2780 END DO
2781 END IF
2782
2783 CALL timestop(handle)
2784
2785 END SUBROUTINE write_mo_free_results
2786
2787! **************************************************************************************************
2788!> \brief Calculates Hirshfeld charges
2789!> \param qs_env the qs_env where to calculate the charges
2790!> \param input_section the input section for Hirshfeld charges
2791!> \param unit_nr the output unit number
2792! **************************************************************************************************
2793 SUBROUTINE hirshfeld_charges(qs_env, input_section, unit_nr)
2794 TYPE(qs_environment_type), POINTER :: qs_env
2795 TYPE(section_vals_type), POINTER :: input_section
2796 INTEGER, INTENT(IN) :: unit_nr
2797
2798 INTEGER :: i, iat, ikind, natom, nkind, nspin, &
2799 radius_type, refc, shapef
2800 INTEGER, DIMENSION(:), POINTER :: atom_list
2801 LOGICAL :: do_radius, do_sc, paw_atom
2802 REAL(kind=dp) :: zeff
2803 REAL(kind=dp), DIMENSION(:), POINTER :: radii
2804 REAL(kind=dp), DIMENSION(:, :), POINTER :: charges
2805 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
2806 TYPE(atomic_kind_type), POINTER :: atomic_kind
2807 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_p, matrix_s
2808 TYPE(dft_control_type), POINTER :: dft_control
2809 TYPE(hirshfeld_type), POINTER :: hirshfeld_env
2810 TYPE(mp_para_env_type), POINTER :: para_env
2811 TYPE(mpole_rho_atom), DIMENSION(:), POINTER :: mp_rho
2812 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
2813 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
2814 TYPE(qs_rho_type), POINTER :: rho
2815 TYPE(rho0_mpole_type), POINTER :: rho0_mpole
2816
2817 NULLIFY (hirshfeld_env)
2818 NULLIFY (radii)
2819 CALL create_hirshfeld_type(hirshfeld_env)
2820 !
2821 CALL get_qs_env(qs_env, nkind=nkind, natom=natom)
2822 ALLOCATE (hirshfeld_env%charges(natom))
2823 ! input options
2824 CALL section_vals_val_get(input_section, "SELF_CONSISTENT", l_val=do_sc)
2825 CALL section_vals_val_get(input_section, "USER_RADIUS", l_val=do_radius)
2826 CALL section_vals_val_get(input_section, "SHAPE_FUNCTION", i_val=shapef)
2827 CALL section_vals_val_get(input_section, "REFERENCE_CHARGE", i_val=refc)
2828 IF (do_radius) THEN
2829 radius_type = radius_user
2830 CALL section_vals_val_get(input_section, "ATOMIC_RADII", r_vals=radii)
2831 IF (.NOT. SIZE(radii) == nkind) &
2832 CALL cp_abort(__location__, &
2833 "Length of keyword HIRSHFELD\ATOMIC_RADII does not "// &
2834 "match number of atomic kinds in the input coordinate file.")
2835 ELSE
2836 radius_type = radius_covalent
2837 END IF
2838 CALL set_hirshfeld_info(hirshfeld_env, shape_function_type=shapef, &
2839 iterative=do_sc, ref_charge=refc, &
2840 radius_type=radius_type)
2841 ! shape function
2842 CALL get_qs_env(qs_env, qs_kind_set=qs_kind_set, atomic_kind_set=atomic_kind_set)
2843 CALL create_shape_function(hirshfeld_env, qs_kind_set, atomic_kind_set, &
2844 radii_list=radii)
2845 ! reference charges
2846 CALL get_qs_env(qs_env, rho=rho)
2847 CALL qs_rho_get(rho, rho_ao_kp=matrix_p)
2848 nspin = SIZE(matrix_p, 1)
2849 ALLOCATE (charges(natom, nspin))
2850 SELECT CASE (refc)
2851 CASE (ref_charge_atomic)
2852 DO ikind = 1, nkind
2853 CALL get_qs_kind(qs_kind_set(ikind), zeff=zeff)
2854 atomic_kind => atomic_kind_set(ikind)
2855 CALL get_atomic_kind(atomic_kind, atom_list=atom_list)
2856 DO iat = 1, SIZE(atom_list)
2857 i = atom_list(iat)
2858 hirshfeld_env%charges(i) = zeff
2859 END DO
2860 END DO
2861 CASE (ref_charge_mulliken)
2862 CALL get_qs_env(qs_env, matrix_s_kp=matrix_s, para_env=para_env)
2863 CALL mulliken_charges(matrix_p, matrix_s, para_env, charges)
2864 DO iat = 1, natom
2865 hirshfeld_env%charges(iat) = sum(charges(iat, :))
2866 END DO
2867 CASE DEFAULT
2868 cpabort("Unknown type of reference charge for Hirshfeld partitioning.")
2869 END SELECT
2870 !
2871 charges = 0.0_dp
2872 IF (hirshfeld_env%iterative) THEN
2873 ! Hirshfeld-I charges
2874 CALL comp_hirshfeld_i_charges(qs_env, hirshfeld_env, charges, unit_nr)
2875 ELSE
2876 ! Hirshfeld charges
2877 CALL comp_hirshfeld_charges(qs_env, hirshfeld_env, charges)
2878 END IF
2879 CALL get_qs_env(qs_env, particle_set=particle_set, dft_control=dft_control)
2880 IF (dft_control%qs_control%gapw) THEN
2881 ! GAPW: add core charges (rho_hard - rho_soft)
2882 CALL get_qs_env(qs_env, rho0_mpole=rho0_mpole)
2883 CALL get_rho0_mpole(rho0_mpole, mp_rho=mp_rho)
2884 DO iat = 1, natom
2885 atomic_kind => particle_set(iat)%atomic_kind
2886 CALL get_atomic_kind(atomic_kind, kind_number=ikind)
2887 CALL get_qs_kind(qs_kind_set(ikind), paw_atom=paw_atom)
2888 IF (paw_atom) THEN
2889 charges(iat, 1:nspin) = charges(iat, 1:nspin) + mp_rho(iat)%q0(1:nspin)
2890 END IF
2891 END DO
2892 END IF
2893 !
2894 IF (unit_nr > 0) THEN
2895 CALL write_hirshfeld_charges(charges, hirshfeld_env, particle_set, &
2896 qs_kind_set, unit_nr)
2897 END IF
2898 ! Save the charges to the results under the tag [HIRSHFELD-CHARGES]
2899 CALL save_hirshfeld_charges(charges, particle_set, qs_kind_set, qs_env)
2900 !
2901 CALL release_hirshfeld_type(hirshfeld_env)
2902 DEALLOCATE (charges)
2903
2904 END SUBROUTINE hirshfeld_charges
2905
2906! **************************************************************************************************
2907!> \brief ...
2908!> \param ca ...
2909!> \param a ...
2910!> \param cb ...
2911!> \param b ...
2912!> \param l ...
2913! **************************************************************************************************
2914 SUBROUTINE project_function_a(ca, a, cb, b, l)
2915 ! project function cb on ca
2916 REAL(kind=dp), DIMENSION(:), INTENT(OUT) :: ca
2917 REAL(kind=dp), DIMENSION(:), INTENT(IN) :: a, cb, b
2918 INTEGER, INTENT(IN) :: l
2919
2920 INTEGER :: info, n
2921 INTEGER, ALLOCATABLE, DIMENSION(:) :: ipiv
2922 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: smat, tmat, v
2923
2924 n = SIZE(ca)
2925 ALLOCATE (smat(n, n), tmat(n, n), v(n, 1), ipiv(n))
2926
2927 CALL sg_overlap(smat, l, a, a)
2928 CALL sg_overlap(tmat, l, a, b)
2929 v(:, 1) = matmul(tmat, cb)
2930 CALL lapack_sgesv(n, 1, smat, n, ipiv, v, n, info)
2931 cpassert(info == 0)
2932 ca(:) = v(:, 1)
2933
2934 DEALLOCATE (smat, tmat, v, ipiv)
2935
2936 END SUBROUTINE project_function_a
2937
2938! **************************************************************************************************
2939!> \brief ...
2940!> \param ca ...
2941!> \param a ...
2942!> \param bfun ...
2943!> \param grid_atom ...
2944!> \param l ...
2945! **************************************************************************************************
2946 SUBROUTINE project_function_b(ca, a, bfun, grid_atom, l)
2947 ! project function f on ca
2948 REAL(kind=dp), DIMENSION(:), INTENT(OUT) :: ca
2949 REAL(kind=dp), DIMENSION(:), INTENT(IN) :: a, bfun
2950 TYPE(grid_atom_type), POINTER :: grid_atom
2951 INTEGER, INTENT(IN) :: l
2952
2953 INTEGER :: i, info, n, nr
2954 INTEGER, ALLOCATABLE, DIMENSION(:) :: ipiv
2955 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: afun
2956 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: smat, v
2957
2958 n = SIZE(ca)
2959 nr = grid_atom%nr
2960 ALLOCATE (smat(n, n), v(n, 1), ipiv(n), afun(nr))
2961
2962 CALL sg_overlap(smat, l, a, a)
2963 DO i = 1, n
2964 afun(:) = grid_atom%rad(:)**l*exp(-a(i)*grid_atom%rad2(:))
2965 v(i, 1) = sum(afun(:)*bfun(:)*grid_atom%wr(:))
2966 END DO
2967 CALL lapack_sgesv(n, 1, smat, n, ipiv, v, n, info)
2968 cpassert(info == 0)
2969 ca(:) = v(:, 1)
2970
2971 DEALLOCATE (smat, v, ipiv, afun)
2972
2973 END SUBROUTINE project_function_b
2974
2975! **************************************************************************************************
2976!> \brief Performs printing of cube files from local energy
2977!> \param input input
2978!> \param logger the logger
2979!> \param qs_env the qs_env in which the qs_env lives
2980!> \par History
2981!> 07.2019 created
2982!> \author JGH
2983! **************************************************************************************************
2984 SUBROUTINE qs_scf_post_local_energy(input, logger, qs_env)
2985 TYPE(section_vals_type), POINTER :: input
2986 TYPE(cp_logger_type), POINTER :: logger
2987 TYPE(qs_environment_type), POINTER :: qs_env
2988
2989 CHARACTER(len=*), PARAMETER :: routinen = 'qs_scf_post_local_energy'
2990
2991 CHARACTER(LEN=default_path_length) :: filename, my_pos_cube
2992 INTEGER :: handle, io_unit, natom, unit_nr
2993 LOGICAL :: append_cube, gapw, gapw_xc, mpi_io
2994 TYPE(dft_control_type), POINTER :: dft_control
2995 TYPE(particle_list_type), POINTER :: particles
2996 TYPE(pw_env_type), POINTER :: pw_env
2997 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
2998 TYPE(pw_r3d_rs_type) :: eden
2999 TYPE(qs_subsys_type), POINTER :: subsys
3000 TYPE(section_vals_type), POINTER :: dft_section
3001
3002 CALL timeset(routinen, handle)
3003 io_unit = cp_logger_get_default_io_unit(logger)
3004 IF (btest(cp_print_key_should_output(logger%iter_info, input, &
3005 "DFT%PRINT%LOCAL_ENERGY_CUBE"), cp_p_file)) THEN
3006 dft_section => section_vals_get_subs_vals(input, "DFT")
3007 CALL get_qs_env(qs_env=qs_env, dft_control=dft_control, natom=natom)
3008 gapw = dft_control%qs_control%gapw
3009 gapw_xc = dft_control%qs_control%gapw_xc
3010 CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, subsys=subsys)
3011 CALL qs_subsys_get(subsys, particles=particles)
3012 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
3013 CALL auxbas_pw_pool%create_pw(eden)
3014 !
3015 CALL qs_local_energy(qs_env, eden)
3016 !
3017 append_cube = section_get_lval(input, "DFT%PRINT%LOCAL_ENERGY_CUBE%APPEND")
3018 IF (append_cube) THEN
3019 my_pos_cube = "APPEND"
3020 ELSE
3021 my_pos_cube = "REWIND"
3022 END IF
3023 mpi_io = .true.
3024 unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%LOCAL_ENERGY_CUBE", &
3025 extension=".cube", middle_name="local_energy", &
3026 file_position=my_pos_cube, mpi_io=mpi_io)
3027 CALL cp_pw_to_cube(eden, &
3028 unit_nr, "LOCAL ENERGY", particles=particles, &
3029 stride=section_get_ivals(dft_section, &
3030 "PRINT%LOCAL_ENERGY_CUBE%STRIDE"), mpi_io=mpi_io)
3031 IF (io_unit > 0) THEN
3032 INQUIRE (unit=unit_nr, name=filename)
3033 IF (gapw .OR. gapw_xc) THEN
3034 WRITE (unit=io_unit, fmt="(/,T3,A,A)") &
3035 "The soft part of the local energy is written to the file: ", trim(adjustl(filename))
3036 ELSE
3037 WRITE (unit=io_unit, fmt="(/,T3,A,A)") &
3038 "The local energy is written to the file: ", trim(adjustl(filename))
3039 END IF
3040 END IF
3041 CALL cp_print_key_finished_output(unit_nr, logger, input, &
3042 "DFT%PRINT%LOCAL_ENERGY_CUBE", mpi_io=mpi_io)
3043 !
3044 CALL auxbas_pw_pool%give_back_pw(eden)
3045 END IF
3046 CALL timestop(handle)
3047
3048 END SUBROUTINE qs_scf_post_local_energy
3049
3050! **************************************************************************************************
3051!> \brief Performs printing of cube files from local energy
3052!> \param input input
3053!> \param logger the logger
3054!> \param qs_env the qs_env in which the qs_env lives
3055!> \par History
3056!> 07.2019 created
3057!> \author JGH
3058! **************************************************************************************************
3059 SUBROUTINE qs_scf_post_local_stress(input, logger, qs_env)
3060 TYPE(section_vals_type), POINTER :: input
3061 TYPE(cp_logger_type), POINTER :: logger
3062 TYPE(qs_environment_type), POINTER :: qs_env
3063
3064 CHARACTER(len=*), PARAMETER :: routinen = 'qs_scf_post_local_stress'
3065
3066 CHARACTER(LEN=default_path_length) :: filename, my_pos_cube
3067 INTEGER :: handle, io_unit, natom, unit_nr
3068 LOGICAL :: append_cube, gapw, gapw_xc, mpi_io
3069 REAL(kind=dp) :: beta
3070 TYPE(dft_control_type), POINTER :: dft_control
3071 TYPE(particle_list_type), POINTER :: particles
3072 TYPE(pw_env_type), POINTER :: pw_env
3073 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
3074 TYPE(pw_r3d_rs_type) :: stress
3075 TYPE(qs_subsys_type), POINTER :: subsys
3076 TYPE(section_vals_type), POINTER :: dft_section
3077
3078 CALL timeset(routinen, handle)
3079 io_unit = cp_logger_get_default_io_unit(logger)
3080 IF (btest(cp_print_key_should_output(logger%iter_info, input, &
3081 "DFT%PRINT%LOCAL_STRESS_CUBE"), cp_p_file)) THEN
3082 dft_section => section_vals_get_subs_vals(input, "DFT")
3083 CALL get_qs_env(qs_env=qs_env, dft_control=dft_control, natom=natom)
3084 gapw = dft_control%qs_control%gapw
3085 gapw_xc = dft_control%qs_control%gapw_xc
3086 CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, subsys=subsys)
3087 CALL qs_subsys_get(subsys, particles=particles)
3088 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
3089 CALL auxbas_pw_pool%create_pw(stress)
3090 !
3091 ! use beta=0: kinetic energy density in symmetric form
3092 beta = 0.0_dp
3093 CALL qs_local_stress(qs_env, beta=beta)
3094 !
3095 append_cube = section_get_lval(input, "DFT%PRINT%LOCAL_STRESS_CUBE%APPEND")
3096 IF (append_cube) THEN
3097 my_pos_cube = "APPEND"
3098 ELSE
3099 my_pos_cube = "REWIND"
3100 END IF
3101 mpi_io = .true.
3102 unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%LOCAL_STRESS_CUBE", &
3103 extension=".cube", middle_name="local_stress", &
3104 file_position=my_pos_cube, mpi_io=mpi_io)
3105 CALL cp_pw_to_cube(stress, &
3106 unit_nr, "LOCAL STRESS", particles=particles, &
3107 stride=section_get_ivals(dft_section, &
3108 "PRINT%LOCAL_STRESS_CUBE%STRIDE"), mpi_io=mpi_io)
3109 IF (io_unit > 0) THEN
3110 INQUIRE (unit=unit_nr, name=filename)
3111 WRITE (unit=io_unit, fmt="(/,T3,A)") "Write 1/3*Tr(sigma) to cube file"
3112 IF (gapw .OR. gapw_xc) THEN
3113 WRITE (unit=io_unit, fmt="(T3,A,A)") &
3114 "The soft part of the local stress is written to the file: ", trim(adjustl(filename))
3115 ELSE
3116 WRITE (unit=io_unit, fmt="(T3,A,A)") &
3117 "The local stress is written to the file: ", trim(adjustl(filename))
3118 END IF
3119 END IF
3120 CALL cp_print_key_finished_output(unit_nr, logger, input, &
3121 "DFT%PRINT%LOCAL_STRESS_CUBE", mpi_io=mpi_io)
3122 !
3123 CALL auxbas_pw_pool%give_back_pw(stress)
3124 END IF
3125
3126 CALL timestop(handle)
3127
3128 END SUBROUTINE qs_scf_post_local_stress
3129
3130! **************************************************************************************************
3131!> \brief Performs printing of cube files related to the implicit Poisson solver
3132!> \param input input
3133!> \param logger the logger
3134!> \param qs_env the qs_env in which the qs_env lives
3135!> \par History
3136!> 03.2016 refactored from write_mo_free_results [Hossein Bani-Hashemian]
3137!> \author Mohammad Hossein Bani-Hashemian
3138! **************************************************************************************************
3139 SUBROUTINE qs_scf_post_ps_implicit(input, logger, qs_env)
3140 TYPE(section_vals_type), POINTER :: input
3141 TYPE(cp_logger_type), POINTER :: logger
3142 TYPE(qs_environment_type), POINTER :: qs_env
3143
3144 CHARACTER(len=*), PARAMETER :: routinen = 'qs_scf_post_ps_implicit'
3145
3146 CHARACTER(LEN=default_path_length) :: filename, my_pos_cube
3147 INTEGER :: boundary_condition, handle, i, j, &
3148 n_cstr, n_tiles, unit_nr
3149 LOGICAL :: append_cube, do_cstr_charge_cube, do_dielectric_cube, do_dirichlet_bc_cube, &
3150 has_dirichlet_bc, has_implicit_ps, mpi_io, tile_cubes
3151 TYPE(particle_list_type), POINTER :: particles
3152 TYPE(pw_env_type), POINTER :: pw_env
3153 TYPE(pw_poisson_type), POINTER :: poisson_env
3154 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
3155 TYPE(pw_r3d_rs_type) :: aux_r
3156 TYPE(pw_r3d_rs_type), POINTER :: dirichlet_tile
3157 TYPE(qs_subsys_type), POINTER :: subsys
3158 TYPE(section_vals_type), POINTER :: dft_section
3159
3160 CALL timeset(routinen, handle)
3161
3162 NULLIFY (pw_env, auxbas_pw_pool, dft_section, particles)
3163
3164 dft_section => section_vals_get_subs_vals(input, "DFT")
3165 CALL get_qs_env(qs_env=qs_env, pw_env=pw_env, subsys=subsys)
3166 CALL qs_subsys_get(subsys, particles=particles)
3167 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
3168
3169 has_implicit_ps = .false.
3170 CALL get_qs_env(qs_env=qs_env, pw_env=pw_env)
3171 IF (pw_env%poisson_env%parameters%solver .EQ. pw_poisson_implicit) has_implicit_ps = .true.
3172
3173 ! Write the dielectric constant into a cube file
3174 do_dielectric_cube = btest(cp_print_key_should_output(logger%iter_info, input, &
3175 "DFT%PRINT%IMPLICIT_PSOLVER%DIELECTRIC_CUBE"), cp_p_file)
3176 IF (has_implicit_ps .AND. do_dielectric_cube) THEN
3177 append_cube = section_get_lval(input, "DFT%PRINT%IMPLICIT_PSOLVER%DIELECTRIC_CUBE%APPEND")
3178 my_pos_cube = "REWIND"
3179 IF (append_cube) THEN
3180 my_pos_cube = "APPEND"
3181 END IF
3182 mpi_io = .true.
3183 unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%IMPLICIT_PSOLVER%DIELECTRIC_CUBE", &
3184 extension=".cube", middle_name="DIELECTRIC_CONSTANT", file_position=my_pos_cube, &
3185 mpi_io=mpi_io)
3186 CALL pw_env_get(pw_env, poisson_env=poisson_env, auxbas_pw_pool=auxbas_pw_pool)
3187 CALL auxbas_pw_pool%create_pw(aux_r)
3188
3189 boundary_condition = pw_env%poisson_env%parameters%ps_implicit_params%boundary_condition
3190 SELECT CASE (boundary_condition)
3191 CASE (periodic_bc, mixed_periodic_bc)
3192 CALL pw_copy(poisson_env%implicit_env%dielectric%eps, aux_r)
3193 CASE (mixed_bc, neumann_bc)
3194 CALL pw_shrink(pw_env%poisson_env%parameters%ps_implicit_params%neumann_directions, &
3195 pw_env%poisson_env%implicit_env%dct_env%dests_shrink, &
3196 pw_env%poisson_env%implicit_env%dct_env%srcs_shrink, &
3197 pw_env%poisson_env%implicit_env%dct_env%bounds_local_shftd, &
3198 poisson_env%implicit_env%dielectric%eps, aux_r)
3199 END SELECT
3200
3201 CALL cp_pw_to_cube(aux_r, unit_nr, "DIELECTRIC CONSTANT", particles=particles, &
3202 stride=section_get_ivals(dft_section, "PRINT%IMPLICIT_PSOLVER%DIELECTRIC_CUBE%STRIDE"), &
3203 mpi_io=mpi_io)
3204 CALL cp_print_key_finished_output(unit_nr, logger, input, &
3205 "DFT%PRINT%IMPLICIT_PSOLVER%DIELECTRIC_CUBE", mpi_io=mpi_io)
3206
3207 CALL auxbas_pw_pool%give_back_pw(aux_r)
3208 END IF
3209
3210 ! Write Dirichlet constraint charges into a cube file
3211 do_cstr_charge_cube = btest(cp_print_key_should_output(logger%iter_info, input, &
3212 "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_CSTR_CHARGE_CUBE"), cp_p_file)
3213
3214 has_dirichlet_bc = .false.
3215 IF (has_implicit_ps) THEN
3216 boundary_condition = pw_env%poisson_env%parameters%ps_implicit_params%boundary_condition
3217 IF (boundary_condition .EQ. mixed_periodic_bc .OR. boundary_condition .EQ. mixed_bc) THEN
3218 has_dirichlet_bc = .true.
3219 END IF
3220 END IF
3221
3222 IF (has_implicit_ps .AND. do_cstr_charge_cube .AND. has_dirichlet_bc) THEN
3223 append_cube = section_get_lval(input, &
3224 "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_CSTR_CHARGE_CUBE%APPEND")
3225 my_pos_cube = "REWIND"
3226 IF (append_cube) THEN
3227 my_pos_cube = "APPEND"
3228 END IF
3229 mpi_io = .true.
3230 unit_nr = cp_print_key_unit_nr(logger, input, &
3231 "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_CSTR_CHARGE_CUBE", &
3232 extension=".cube", middle_name="dirichlet_cstr_charge", file_position=my_pos_cube, &
3233 mpi_io=mpi_io)
3234 CALL pw_env_get(pw_env, poisson_env=poisson_env, auxbas_pw_pool=auxbas_pw_pool)
3235 CALL auxbas_pw_pool%create_pw(aux_r)
3236
3237 boundary_condition = pw_env%poisson_env%parameters%ps_implicit_params%boundary_condition
3238 SELECT CASE (boundary_condition)
3239 CASE (mixed_periodic_bc)
3240 CALL pw_copy(poisson_env%implicit_env%cstr_charge, aux_r)
3241 CASE (mixed_bc)
3242 CALL pw_shrink(pw_env%poisson_env%parameters%ps_implicit_params%neumann_directions, &
3243 pw_env%poisson_env%implicit_env%dct_env%dests_shrink, &
3244 pw_env%poisson_env%implicit_env%dct_env%srcs_shrink, &
3245 pw_env%poisson_env%implicit_env%dct_env%bounds_local_shftd, &
3246 poisson_env%implicit_env%cstr_charge, aux_r)
3247 END SELECT
3248
3249 CALL cp_pw_to_cube(aux_r, unit_nr, "DIRICHLET CONSTRAINT CHARGE", particles=particles, &
3250 stride=section_get_ivals(dft_section, "PRINT%IMPLICIT_PSOLVER%DIRICHLET_CSTR_CHARGE_CUBE%STRIDE"), &
3251 mpi_io=mpi_io)
3252 CALL cp_print_key_finished_output(unit_nr, logger, input, &
3253 "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_CSTR_CHARGE_CUBE", mpi_io=mpi_io)
3254
3255 CALL auxbas_pw_pool%give_back_pw(aux_r)
3256 END IF
3257
3258 ! Write Dirichlet type constranits into cube files
3259 do_dirichlet_bc_cube = btest(cp_print_key_should_output(logger%iter_info, input, &
3260 "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE"), cp_p_file)
3261 has_dirichlet_bc = .false.
3262 IF (has_implicit_ps) THEN
3263 boundary_condition = pw_env%poisson_env%parameters%ps_implicit_params%boundary_condition
3264 IF (boundary_condition .EQ. mixed_periodic_bc .OR. boundary_condition .EQ. mixed_bc) THEN
3265 has_dirichlet_bc = .true.
3266 END IF
3267 END IF
3268
3269 IF (has_implicit_ps .AND. has_dirichlet_bc .AND. do_dirichlet_bc_cube) THEN
3270 append_cube = section_get_lval(input, "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE%APPEND")
3271 my_pos_cube = "REWIND"
3272 IF (append_cube) THEN
3273 my_pos_cube = "APPEND"
3274 END IF
3275 tile_cubes = section_get_lval(input, "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE%TILE_CUBES")
3276
3277 CALL pw_env_get(pw_env, poisson_env=poisson_env, auxbas_pw_pool=auxbas_pw_pool)
3278 CALL auxbas_pw_pool%create_pw(aux_r)
3279 CALL pw_zero(aux_r)
3280
3281 IF (tile_cubes) THEN
3282 ! one cube file per tile
3283 n_cstr = SIZE(poisson_env%implicit_env%contacts)
3284 DO j = 1, n_cstr
3285 n_tiles = poisson_env%implicit_env%contacts(j)%dirichlet_bc%n_tiles
3286 DO i = 1, n_tiles
3287 filename = "dirichlet_cstr_"//trim(adjustl(cp_to_string(j)))// &
3288 "_tile_"//trim(adjustl(cp_to_string(i)))
3289 mpi_io = .true.
3290 unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE", &
3291 extension=".cube", middle_name=filename, file_position=my_pos_cube, &
3292 mpi_io=mpi_io)
3293
3294 CALL pw_copy(poisson_env%implicit_env%contacts(j)%dirichlet_bc%tiles(i)%tile%tile_pw, aux_r)
3295
3296 CALL cp_pw_to_cube(aux_r, unit_nr, "DIRICHLET TYPE CONSTRAINT", particles=particles, &
3297 stride=section_get_ivals(dft_section, "PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE%STRIDE"), &
3298 mpi_io=mpi_io)
3299 CALL cp_print_key_finished_output(unit_nr, logger, input, &
3300 "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE", mpi_io=mpi_io)
3301 END DO
3302 END DO
3303 ELSE
3304 ! a single cube file
3305 NULLIFY (dirichlet_tile)
3306 ALLOCATE (dirichlet_tile)
3307 CALL auxbas_pw_pool%create_pw(dirichlet_tile)
3308 CALL pw_zero(dirichlet_tile)
3309 mpi_io = .true.
3310 unit_nr = cp_print_key_unit_nr(logger, input, "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE", &
3311 extension=".cube", middle_name="DIRICHLET_CSTR", file_position=my_pos_cube, &
3312 mpi_io=mpi_io)
3313
3314 n_cstr = SIZE(poisson_env%implicit_env%contacts)
3315 DO j = 1, n_cstr
3316 n_tiles = poisson_env%implicit_env%contacts(j)%dirichlet_bc%n_tiles
3317 DO i = 1, n_tiles
3318 CALL pw_copy(poisson_env%implicit_env%contacts(j)%dirichlet_bc%tiles(i)%tile%tile_pw, dirichlet_tile)
3319 CALL pw_axpy(dirichlet_tile, aux_r)
3320 END DO
3321 END DO
3322
3323 CALL cp_pw_to_cube(aux_r, unit_nr, "DIRICHLET TYPE CONSTRAINT", particles=particles, &
3324 stride=section_get_ivals(dft_section, "PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE%STRIDE"), &
3325 mpi_io=mpi_io)
3326 CALL cp_print_key_finished_output(unit_nr, logger, input, &
3327 "DFT%PRINT%IMPLICIT_PSOLVER%DIRICHLET_BC_CUBE", mpi_io=mpi_io)
3328 CALL auxbas_pw_pool%give_back_pw(dirichlet_tile)
3329 DEALLOCATE (dirichlet_tile)
3330 END IF
3331
3332 CALL auxbas_pw_pool%give_back_pw(aux_r)
3333 END IF
3334
3335 CALL timestop(handle)
3336
3337 END SUBROUTINE qs_scf_post_ps_implicit
3338
3339!**************************************************************************************************
3340!> \brief write an adjacency (interaction) matrix
3341!> \param qs_env qs environment
3342!> \param input the input
3343!> \author Mohammad Hossein Bani-Hashemian
3344! **************************************************************************************************
3345 SUBROUTINE write_adjacency_matrix(qs_env, input)
3346 TYPE(qs_environment_type), POINTER :: qs_env
3347 TYPE(section_vals_type), POINTER :: input
3348
3349 CHARACTER(len=*), PARAMETER :: routinen = 'write_adjacency_matrix'
3350
3351 INTEGER :: adjm_size, colind, handle, iatom, ikind, &
3352 ind, jatom, jkind, k, natom, nkind, &
3353 output_unit, rowind, unit_nr
3354 INTEGER, ALLOCATABLE, DIMENSION(:) :: interact_adjm
3355 LOGICAL :: do_adjm_write, do_symmetric
3356 TYPE(cp_logger_type), POINTER :: logger
3357 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list_a, basis_set_list_b
3358 TYPE(gto_basis_set_type), POINTER :: basis_set_a, basis_set_b
3359 TYPE(mp_para_env_type), POINTER :: para_env
3360 TYPE(neighbor_list_iterator_p_type), &
3361 DIMENSION(:), POINTER :: nl_iterator
3362 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
3363 POINTER :: nl
3364 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
3365 TYPE(section_vals_type), POINTER :: dft_section
3366
3367 CALL timeset(routinen, handle)
3368
3369 NULLIFY (dft_section)
3370
3371 logger => cp_get_default_logger()
3372 output_unit = cp_logger_get_default_io_unit(logger)
3373
3374 dft_section => section_vals_get_subs_vals(input, "DFT")
3375 do_adjm_write = btest(cp_print_key_should_output(logger%iter_info, dft_section, &
3376 "PRINT%ADJMAT_WRITE"), cp_p_file)
3377
3378 IF (do_adjm_write) THEN
3379 NULLIFY (qs_kind_set, nl_iterator)
3380 NULLIFY (basis_set_list_a, basis_set_list_b, basis_set_a, basis_set_b)
3381
3382 CALL get_qs_env(qs_env, qs_kind_set=qs_kind_set, sab_orb=nl, natom=natom, para_env=para_env)
3383
3384 nkind = SIZE(qs_kind_set)
3385 cpassert(SIZE(nl) .GT. 0)
3386 CALL get_neighbor_list_set_p(neighbor_list_sets=nl, symmetric=do_symmetric)
3387 cpassert(do_symmetric)
3388 ALLOCATE (basis_set_list_a(nkind), basis_set_list_b(nkind))
3389 CALL basis_set_list_setup(basis_set_list_a, "ORB", qs_kind_set)
3390 CALL basis_set_list_setup(basis_set_list_b, "ORB", qs_kind_set)
3391
3392 adjm_size = ((natom + 1)*natom)/2
3393 ALLOCATE (interact_adjm(4*adjm_size))
3394 interact_adjm = 0
3395
3396 NULLIFY (nl_iterator)
3397 CALL neighbor_list_iterator_create(nl_iterator, nl)
3398 DO WHILE (neighbor_list_iterate(nl_iterator) .EQ. 0)
3399 CALL get_iterator_info(nl_iterator, &
3400 ikind=ikind, jkind=jkind, &
3401 iatom=iatom, jatom=jatom)
3402
3403 basis_set_a => basis_set_list_a(ikind)%gto_basis_set
3404 IF (.NOT. ASSOCIATED(basis_set_a)) cycle
3405 basis_set_b => basis_set_list_b(jkind)%gto_basis_set
3406 IF (.NOT. ASSOCIATED(basis_set_b)) cycle
3407
3408 ! move everything to the upper triangular part
3409 IF (iatom .LE. jatom) THEN
3410 rowind = iatom
3411 colind = jatom
3412 ELSE
3413 rowind = jatom
3414 colind = iatom
3415 ! swap the kinds too
3416 ikind = ikind + jkind
3417 jkind = ikind - jkind
3418 ikind = ikind - jkind
3419 END IF
3420
3421 ! indexing upper triangular matrix
3422 ind = adjm_size - (natom - rowind + 1)*((natom - rowind + 1) + 1)/2 + colind - rowind + 1
3423 ! convert the upper triangular matrix into a adjm_size x 4 matrix
3424 ! columns are: iatom, jatom, ikind, jkind
3425 interact_adjm((ind - 1)*4 + 1) = rowind
3426 interact_adjm((ind - 1)*4 + 2) = colind
3427 interact_adjm((ind - 1)*4 + 3) = ikind
3428 interact_adjm((ind - 1)*4 + 4) = jkind
3429 END DO
3430
3431 CALL para_env%sum(interact_adjm)
3432
3433 unit_nr = cp_print_key_unit_nr(logger, dft_section, "PRINT%ADJMAT_WRITE", &
3434 extension=".adjmat", file_form="FORMATTED", &
3435 file_status="REPLACE")
3436 IF (unit_nr .GT. 0) THEN
3437 WRITE (unit_nr, "(1A,2X,1A,5X,1A,4X,A5,3X,A5)") "#", "iatom", "jatom", "ikind", "jkind"
3438 DO k = 1, 4*adjm_size, 4
3439 ! print only the interacting atoms
3440 IF (interact_adjm(k) .GT. 0 .AND. interact_adjm(k + 1) .GT. 0) THEN
3441 WRITE (unit_nr, "(I8,2X,I8,3X,I6,2X,I6)") interact_adjm(k:k + 3)
3442 END IF
3443 END DO
3444 END IF
3445
3446 CALL cp_print_key_finished_output(unit_nr, logger, dft_section, "PRINT%ADJMAT_WRITE")
3447
3448 CALL neighbor_list_iterator_release(nl_iterator)
3449 DEALLOCATE (basis_set_list_a, basis_set_list_b)
3450 END IF
3451
3452 CALL timestop(handle)
3453
3454 END SUBROUTINE write_adjacency_matrix
3455
3456! **************************************************************************************************
3457!> \brief Updates Hartree potential with MP2 density. Important for REPEAT charges
3458!> \param rho ...
3459!> \param qs_env ...
3460!> \author Vladimir Rybkin
3461! **************************************************************************************************
3462 SUBROUTINE update_hartree_with_mp2(rho, qs_env)
3463 TYPE(qs_rho_type), POINTER :: rho
3464 TYPE(qs_environment_type), POINTER :: qs_env
3465
3466 LOGICAL :: use_virial
3467 TYPE(pw_c1d_gs_type) :: rho_tot_gspace, v_hartree_gspace
3468 TYPE(pw_c1d_gs_type), POINTER :: rho_core
3469 TYPE(pw_env_type), POINTER :: pw_env
3470 TYPE(pw_poisson_type), POINTER :: poisson_env
3471 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
3472 TYPE(pw_r3d_rs_type), POINTER :: v_hartree_rspace
3473 TYPE(qs_energy_type), POINTER :: energy
3474 TYPE(virial_type), POINTER :: virial
3475
3476 NULLIFY (auxbas_pw_pool, pw_env, poisson_env, energy, rho_core, v_hartree_rspace, virial)
3477 CALL get_qs_env(qs_env, pw_env=pw_env, energy=energy, &
3478 rho_core=rho_core, virial=virial, &
3479 v_hartree_rspace=v_hartree_rspace)
3480
3481 use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
3482
3483 IF (.NOT. use_virial) THEN
3484
3485 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
3486 poisson_env=poisson_env)
3487 CALL auxbas_pw_pool%create_pw(v_hartree_gspace)
3488 CALL auxbas_pw_pool%create_pw(rho_tot_gspace)
3489
3490 CALL calc_rho_tot_gspace(rho_tot_gspace, qs_env, rho)
3491 CALL pw_poisson_solve(poisson_env, rho_tot_gspace, energy%hartree, &
3492 v_hartree_gspace, rho_core=rho_core)
3493
3494 CALL pw_transfer(v_hartree_gspace, v_hartree_rspace)
3495 CALL pw_scale(v_hartree_rspace, v_hartree_rspace%pw_grid%dvol)
3496
3497 CALL auxbas_pw_pool%give_back_pw(v_hartree_gspace)
3498 CALL auxbas_pw_pool%give_back_pw(rho_tot_gspace)
3499 END IF
3500
3501 END SUBROUTINE update_hartree_with_mp2
3502
3503END MODULE qs_scf_post_gpw
cp_dbcsr_operations::dbcsr_deallocate_matrix_set
Definition cp_dbcsr_operations.F:89
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:90
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:85
cp_log_handling::cp_to_string
Definition cp_log_handling.F:90
lapack::lapack_sgesv
Definition lapack.F:319
memory_utilities::reallocate
Definition memory_utilities.F:27
mulliken::mulliken_charges
Definition mulliken.F:36
pw_methods::pw_axpy
Definition pw_methods.F:164
pw_methods::pw_copy
Definition pw_methods.F:145
pw_methods::pw_integrate_function
Definition pw_methods.F:115
pw_methods::pw_scale
Definition pw_methods.F:93
pw_methods::pw_transfer
Definition pw_methods.F:303
pw_methods::pw_zero
Definition pw_methods.F:82
pw_poisson_methods::pw_poisson_solve
Definition pw_poisson_methods.F:78
qs_collocate_density::calculate_rho_resp_all
Definition qs_collocate_density.F:142
qs_core_energies::calculate_ptrace
Definition qs_core_energies.F:60
qs_mo_methods::calculate_subspace_eigenvalues
Definition qs_mo_methods.F:66
qs_mo_occupation::set_mo_occupation
Definition qs_mo_occupation.F:43
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, allelectron, confine)
...
Definition atom_kind_orbitals.F:479
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
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
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_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)
Copy a DBCSR matrix to a BLACS matrix.
Definition cp_dbcsr_operations.F:208
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)
...
Definition cp_dbcsr_output.F:163
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:208
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:125
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition cp_fm_struct.F:320
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:1016
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_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp)
creates a new full matrix with the given structure
Definition cp_fm_types.F:167
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:515
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
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_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:803
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:1013
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, stride, zero_tails, silent, mpi_io)
...
Definition cp_realspace_grid_cube.F:45
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:702
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:124
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
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:3619
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:270
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:354
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:146
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:116
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::do_loc_jacobi
integer, parameter, public do_loc_jacobi
Definition input_constants.F:452
input_constants::ref_charge_atomic
integer, parameter, public ref_charge_atomic
Definition input_constants.F:628
input_constants::do_loc_mixed
integer, parameter, public do_loc_mixed
Definition input_constants.F:480
input_constants::do_loc_none
integer, parameter, public do_loc_none
Definition input_constants.F:452
input_constants::do_loc_lumo
integer, parameter, public do_loc_lumo
Definition input_constants.F:480
input_constants::radius_user
integer, parameter, public radius_user
Definition input_constants.F:630
input_constants::radius_covalent
integer, parameter, public radius_covalent
Definition input_constants.F:630
input_constants::ref_charge_mulliken
integer, parameter, public ref_charge_mulliken
Definition input_constants.F:628
input_constants::do_loc_homo
integer, parameter, public do_loc_homo
Definition input_constants.F:480
input_constants::do_mixed
integer, parameter, public do_mixed
Definition input_constants.F:48
input_constants::do_loc_both
integer, parameter, public do_loc_both
Definition input_constants.F:480
input_constants::ot_precond_full_all
integer, parameter, public ot_precond_full_all
Definition input_constants.F:513
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:941
input_section_types::section_get_ivals
integer function, dimension(:), pointer, public section_get_ivals(section_vals, keyword_name)
...
Definition input_section_types.F:989
input_section_types::section_get_ival
integer function, public section_get_ival(section_vals, keyword_name)
...
Definition input_section_types.F:973
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:724
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:697
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:1040
input_section_types::section_get_lval
logical function, public section_get_lval(section_vals, keyword_name)
...
Definition input_section_types.F:1005
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_types
Types and basic routines needed for a kpoint calculation.
Definition kpoint_types.F:15
lapack
Interface to the LAPACK F77 library.
Definition lapack.F:17
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
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:89
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:23
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:104
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)
Write out the MOs in molden format for visualisation.
Definition molden_utils.F:65
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::evolt
real(kind=dp), parameter, public evolt
Definition physcon.F:183
physcon::angstrom
real(kind=dp), parameter, public angstrom
Definition physcon.F:144
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:83
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:252
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:184
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:10106
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:66
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:79
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, external_vector)
maps a given wavefunction on the grid
Definition qs_collocate_density.F:2860
qs_commutators
Calculation of commutator [H,r] matrices.
Definition qs_commutators.F:14
qs_commutators::build_com_hr_matrix
subroutine, public build_com_hr_matrix(qs_env, matrix_hr)
Calculation of the [H,r] commutators matrices over Cartesian Gaussian functions.
Definition qs_commutators.F:56
qs_core_energies
Calculation of the energies concerning the core charge distribution.
Definition qs_core_energies.F:14
qs_dos
Calculation and writing of density of states.
Definition qs_dos.F:14
qs_dos::calculate_dos_kp
subroutine, public calculate_dos_kp(kpoints, qs_env, dft_section)
Compute and write density of states (kpoints)
Definition qs_dos.F:205
qs_dos::calculate_dos
subroutine, public calculate_dos(mos, dft_section)
Compute and write density of states.
Definition qs_dos.F:57
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::set_qs_env
subroutine, public set_qs_env(qs_env, super_cell, mos, qmmm, qmmm_periodic, 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, 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, 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, rhs)
Set the QUICKSTEP environment.
Definition qs_environment_types.F:1035
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, 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_nonbond, sab_almo, sab_kp, sab_kp_nosym, 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, 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, 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, ecoul_1c, rho0_s_rs, rho0_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, 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, rhs)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:502
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_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, se_parameter, dftb_parameter, xtb_parameter, dftb3_param, 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_r3d_rs_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, 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, init_u_ramping_each_scf, reltmat, ghost, floating, name, element_symbol, pao_basis_size, pao_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition qs_kind_types.F:451
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:1057
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:916
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:919
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:63
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:71
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:192
qs_loc_types::qs_loc_env_create
subroutine, public qs_loc_env_create(qs_loc_env)
...
Definition qs_loc_types.F:166
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:701
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:232
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:1006
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:112
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:1050
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:248
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:170
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)
Calculate KS eigenvalues starting from OF MOS.
Definition qs_mo_methods.F:817
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)
Get the components of a MO set data structure.
Definition qs_mo_types.F:397
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:2233
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:1712
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:993
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:549
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:73
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
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)
Compute and write projected density of states.
Definition qs_pdos.F:139
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)
...
Definition qs_rho0_types.F:425
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:375
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:122
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:72
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:178
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 eigenvalues for the lumos.
Definition qs_scf_post_gpw.F:850
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:1881
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:1198
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:1683
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:237
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:51
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:74
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:134
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:101
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:749
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:85
xray_diffraction::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)
The total electronic density in reciprocal space (g-space) is calculated.
Definition xray_diffraction.F:487
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:93
basis_set_types::gto_basis_set_type
Definition basis_set_types.F:71
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:55
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:559
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:116
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
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:31
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:126
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:138
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
molecule_types::molecule_type
Definition molecule_types.F:110
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:42
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:122
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_energy_types::qs_energy_type
Definition qs_energy_types.F:25
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:215
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:171
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:80
qs_mo_types::mo_set_type
Definition qs_mo_types.F:46
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:95
qs_subsys_types::qs_subsys_type
Definition qs_subsys_types.F:56
scf_control_types::scf_control_type
Definition scf_control_types.F:122
virial_types::virial_type
Definition virial_types.F:26