Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief Does all kind of post scf calculations for DFTB
10 : !> \par History
11 : !> Started as a copy from the GPW file
12 : !> - Revise MO information printout (10.05.2021, MK)
13 : !> \author JHU (03.2013)
14 : ! **************************************************************************************************
15 : MODULE qs_scf_post_tb
16 : USE atomic_kind_types, ONLY: atomic_kind_type,&
17 : get_atomic_kind
18 : USE cell_types, ONLY: cell_type,&
19 : pbc
20 : USE cp_array_utils, ONLY: cp_1d_r_p_type
21 : USE cp_blacs_env, ONLY: cp_blacs_env_type
22 : USE cp_control_types, ONLY: dft_control_type
23 : USE cp_dbcsr_api, ONLY: dbcsr_p_type,&
24 : dbcsr_type
25 : USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm
26 : USE cp_dbcsr_output, ONLY: cp_dbcsr_write_sparse_matrix
27 : USE cp_fm_cholesky, ONLY: cp_fm_cholesky_decompose,&
28 : cp_fm_cholesky_reduce,&
29 : cp_fm_cholesky_restore
30 : USE cp_fm_diag, ONLY: choose_eigv_solver
31 : USE cp_fm_struct, ONLY: cp_fm_struct_create,&
32 : cp_fm_struct_release,&
33 : cp_fm_struct_type
34 : USE cp_fm_types, ONLY: cp_fm_create,&
35 : cp_fm_get_info,&
36 : cp_fm_init_random,&
37 : cp_fm_release,&
38 : cp_fm_to_fm_submat,&
39 : cp_fm_type
40 : USE cp_log_handling, ONLY: cp_get_default_logger,&
41 : cp_logger_get_default_io_unit,&
42 : cp_logger_type
43 : USE cp_output_handling, ONLY: cp_p_file,&
44 : cp_print_key_finished_output,&
45 : cp_print_key_should_output,&
46 : cp_print_key_unit_nr
47 : USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube
48 : USE cp_result_methods, ONLY: cp_results_erase,&
49 : put_results
50 : USE cp_result_types, ONLY: cp_result_type
51 : USE eeq_method, ONLY: eeq_print
52 : USE input_constants, ONLY: ot_precond_full_all
53 : USE input_section_types, ONLY: section_get_ival,&
54 : section_get_ivals,&
55 : section_get_lval,&
56 : section_get_rval,&
57 : section_vals_get,&
58 : section_vals_get_subs_vals,&
59 : section_vals_type,&
60 : section_vals_val_get
61 : USE kinds, ONLY: default_path_length,&
62 : default_string_length,&
63 : dp
64 : USE machine, ONLY: m_flush
65 : USE mathconstants, ONLY: twopi,&
66 : z_one,&
67 : z_zero
68 : USE memory_utilities, ONLY: reallocate
69 : USE message_passing, ONLY: mp_para_env_type
70 : USE molden_utils, ONLY: write_mos_molden
71 : USE moments_utils, ONLY: get_reference_point
72 : USE mulliken, ONLY: mulliken_charges
73 : USE particle_list_types, ONLY: particle_list_type
74 : USE particle_types, ONLY: particle_type
75 : USE physcon, ONLY: debye
76 : USE population_analyses, ONLY: lowdin_population_analysis
77 : USE preconditioner_types, ONLY: preconditioner_type
78 : USE pw_env_methods, ONLY: pw_env_create,&
79 : pw_env_rebuild
80 : USE pw_env_types, ONLY: pw_env_get,&
81 : pw_env_release,&
82 : pw_env_type
83 : USE pw_grid_types, ONLY: pw_grid_type
84 : USE pw_methods, ONLY: pw_axpy,&
85 : pw_copy,&
86 : pw_derive,&
87 : pw_scale,&
88 : pw_transfer,&
89 : pw_zero
90 : USE pw_poisson_types, ONLY: do_ewald_none,&
91 : greens_fn_type,&
92 : pw_green_create,&
93 : pw_green_release,&
94 : pw_poisson_analytic,&
95 : pw_poisson_parameter_type
96 : USE pw_pool_types, ONLY: pw_pool_p_type,&
97 : pw_pool_type
98 : USE pw_types, ONLY: pw_c1d_gs_type,&
99 : pw_r3d_rs_type
100 : USE qs_collocate_density, ONLY: calculate_rho_core,&
101 : calculate_rho_elec,&
102 : calculate_wavefunction
103 : USE qs_dftb_types, ONLY: qs_dftb_atom_type
104 : USE qs_dftb_utils, ONLY: get_dftb_atom_param
105 : USE qs_dos, ONLY: calculate_dos,&
106 : calculate_dos_kp
107 : USE qs_dos_utils, ONLY: get_dos_pdos_flags
108 : USE qs_elf_methods, ONLY: qs_elf_calc
109 : USE qs_energy_window, ONLY: energy_windows
110 : USE qs_environment_types, ONLY: get_qs_env,&
111 : qs_environment_type
112 : USE qs_kind_types, ONLY: get_qs_kind,&
113 : qs_kind_type
114 : USE qs_ks_types, ONLY: get_ks_env,&
115 : qs_ks_env_type,&
116 : set_ks_env
117 : USE qs_mo_methods, ONLY: calculate_subspace_eigenvalues,&
118 : make_mo_eig
119 : USE qs_mo_occupation, ONLY: set_mo_occupation
120 : USE qs_mo_types, ONLY: get_mo_set,&
121 : mo_set_type
122 : USE qs_ot_eigensolver, ONLY: ot_eigensolver
123 : USE qs_pdos, ONLY: calculate_projected_dos,&
124 : calculate_projected_dos_kp
125 : USE qs_rho_methods, ONLY: qs_rho_rebuild
126 : USE qs_rho_types, ONLY: qs_rho_get,&
127 : qs_rho_set,&
128 : qs_rho_type
129 : USE qs_scf_csr_write, ONLY: write_hcore_matrix_csr,&
130 : write_ks_matrix_csr,&
131 : write_p_matrix_csr,&
132 : write_s_matrix_csr
133 : USE qs_scf_output, ONLY: qs_scf_write_mos
134 : USE qs_scf_types, ONLY: ot_method_nr,&
135 : qs_scf_env_type
136 : USE qs_scf_wfn_mix, ONLY: wfn_mix
137 : USE qs_subsys_types, ONLY: qs_subsys_get,&
138 : qs_subsys_type
139 : USE scf_control_types, ONLY: scf_control_type
140 : USE stm_images, ONLY: th_stm_image
141 : USE task_list_methods, ONLY: generate_qs_task_list
142 : USE task_list_types, ONLY: allocate_task_list,&
143 : task_list_type
144 : USE xtb_qresp, ONLY: build_xtb_qresp
145 : USE xtb_types, ONLY: get_xtb_atom_param,&
146 : xtb_atom_type
147 : #include "./base/base_uses.f90"
148 :
149 : IMPLICIT NONE
150 : PRIVATE
151 :
152 : ! Global parameters
153 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_scf_post_tb'
154 : PUBLIC :: scf_post_calculation_tb, make_lumo_tb, rebuild_pw_env
155 :
156 : ! **************************************************************************************************
157 :
158 : CONTAINS
159 :
160 : ! **************************************************************************************************
161 : !> \brief collects possible post - scf calculations and prints info / computes properties.
162 : !> \param qs_env ...
163 : !> \param tb_type ...
164 : !> \param no_mos ...
165 : !> \par History
166 : !> 03.2013 copy of scf_post_gpw
167 : !> \author JHU
168 : !> \note
169 : ! **************************************************************************************************
170 11006 : SUBROUTINE scf_post_calculation_tb(qs_env, tb_type, no_mos)
171 :
172 : TYPE(qs_environment_type), POINTER :: qs_env
173 : CHARACTER(LEN=*) :: tb_type
174 : LOGICAL, INTENT(IN) :: no_mos
175 :
176 : CHARACTER(len=*), PARAMETER :: routineN = 'scf_post_calculation_tb'
177 :
178 : CHARACTER(LEN=6) :: ana
179 : CHARACTER(LEN=default_string_length) :: aname
180 : INTEGER :: after, gfn_type, handle, homo, iat, iatom, ikind, img, ispin, iw, nat, natom, &
181 : nkind, nlumo_stm, nlumos, nspins, print_level, unit_nr
182 : LOGICAL :: do_cube, do_dos, do_kpoints, do_pdos, do_pdos_raw, do_projected_dos, explicit, &
183 : gfn0, has_homo, omit_headers, print_it, rebuild, vdip
184 : REAL(KIND=dp) :: zeff
185 11006 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: mcharge, zcharge
186 : REAL(KIND=dp), DIMENSION(2, 2) :: homo_lumo
187 11006 : REAL(KIND=dp), DIMENSION(:), POINTER :: echarge, mo_eigenvalues
188 11006 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: charges
189 11006 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
190 : TYPE(cell_type), POINTER :: cell
191 11006 : TYPE(cp_1d_r_p_type), DIMENSION(:), POINTER :: unoccupied_evals_stm
192 11006 : TYPE(cp_fm_type), DIMENSION(:), POINTER :: unoccupied_orbs_stm
193 : TYPE(cp_fm_type), POINTER :: mo_coeff
194 : TYPE(cp_logger_type), POINTER :: logger
195 11006 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_rmpv, mo_derivs
196 11006 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks, matrix_p, matrix_s
197 : TYPE(dbcsr_type), POINTER :: mo_coeff_deriv
198 : TYPE(dft_control_type), POINTER :: dft_control
199 11006 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
200 : TYPE(mp_para_env_type), POINTER :: para_env
201 : TYPE(particle_list_type), POINTER :: particles
202 11006 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
203 : TYPE(qs_dftb_atom_type), POINTER :: dftb_kind
204 11006 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
205 : TYPE(qs_rho_type), POINTER :: rho
206 : TYPE(qs_scf_env_type), POINTER :: scf_env
207 : TYPE(qs_subsys_type), POINTER :: subsys
208 : TYPE(scf_control_type), POINTER :: scf_control
209 : TYPE(section_vals_type), POINTER :: dft_section, moments_section, print_key, &
210 : print_section, sprint_section, &
211 : wfn_mix_section
212 : TYPE(xtb_atom_type), POINTER :: xtb_kind
213 :
214 11006 : CALL timeset(routineN, handle)
215 :
216 11006 : logger => cp_get_default_logger()
217 :
218 11006 : gfn0 = .FALSE.
219 11006 : vdip = .FALSE.
220 11006 : CALL get_qs_env(qs_env, dft_control=dft_control)
221 18706 : SELECT CASE (TRIM(tb_type))
222 : CASE ("DFTB")
223 : CASE ("xTB")
224 7700 : gfn_type = dft_control%qs_control%xtb_control%gfn_type
225 7700 : gfn0 = (gfn_type == 0)
226 7700 : vdip = dft_control%qs_control%xtb_control%var_dipole
227 : CASE DEFAULT
228 11006 : CPABORT("unknown TB type")
229 : END SELECT
230 :
231 11006 : CPASSERT(ASSOCIATED(qs_env))
232 11006 : NULLIFY (rho, para_env, matrix_s, matrix_p)
233 : CALL get_qs_env(qs_env, scf_env=scf_env, atomic_kind_set=atomic_kind_set, qs_kind_set=qs_kind_set, &
234 : rho=rho, natom=natom, para_env=para_env, &
235 11006 : particle_set=particle_set, do_kpoints=do_kpoints, matrix_s_kp=matrix_s)
236 11006 : nspins = dft_control%nspins
237 11006 : CALL qs_rho_get(rho, rho_ao_kp=matrix_p)
238 : ! Mulliken charges
239 66036 : ALLOCATE (charges(natom, nspins), mcharge(natom))
240 : !
241 11006 : CALL mulliken_charges(matrix_p, matrix_s, para_env, charges)
242 : !
243 33018 : ALLOCATE (zcharge(natom))
244 11006 : nkind = SIZE(atomic_kind_set)
245 34676 : DO ikind = 1, nkind
246 23670 : CALL get_atomic_kind(atomic_kind_set(ikind), natom=nat)
247 30604 : SELECT CASE (TRIM(tb_type))
248 : CASE ("DFTB")
249 6934 : CALL get_qs_kind(qs_kind_set(ikind), dftb_parameter=dftb_kind)
250 23670 : CALL get_dftb_atom_param(dftb_kind, zeff=zeff)
251 : CASE ("xTB")
252 16736 : CALL get_qs_kind(qs_kind_set(ikind), xtb_parameter=xtb_kind)
253 16736 : CALL get_xtb_atom_param(xtb_kind, zeff=zeff)
254 : CASE DEFAULT
255 47340 : CPABORT("unknown TB type")
256 : END SELECT
257 137838 : DO iatom = 1, nat
258 79492 : iat = atomic_kind_set(ikind)%atom_list(iatom)
259 162680 : mcharge(iat) = zeff - SUM(charges(iat, 1:nspins))
260 103162 : zcharge(iat) = zeff
261 : END DO
262 : END DO
263 :
264 11006 : dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
265 11006 : print_section => section_vals_get_subs_vals(dft_section, "PRINT")
266 :
267 : ! Mulliken
268 11006 : print_key => section_vals_get_subs_vals(print_section, "MULLIKEN")
269 11006 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
270 : unit_nr = cp_print_key_unit_nr(logger, print_section, "MULLIKEN", &
271 3632 : extension=".mulliken", log_filename=.FALSE.)
272 3632 : IF (unit_nr > 0) THEN
273 1827 : WRITE (UNIT=unit_nr, FMT="(/,/,T2,A)") "MULLIKEN POPULATION ANALYSIS"
274 1827 : IF (nspins == 1) THEN
275 : WRITE (UNIT=unit_nr, FMT="(/,T2,A,T70,A)") &
276 1614 : " # Atom Element Kind Atomic population", " Net charge"
277 4315 : DO ikind = 1, nkind
278 2701 : CALL get_atomic_kind(atomic_kind_set(ikind), natom=nat)
279 2701 : aname = ""
280 567 : SELECT CASE (tb_type)
281 : CASE ("DFTB")
282 567 : CALL get_qs_kind(qs_kind_set(ikind), dftb_parameter=dftb_kind)
283 567 : CALL get_dftb_atom_param(dftb_kind, name=aname)
284 : CASE ("xTB")
285 2134 : CALL get_qs_kind(qs_kind_set(ikind), xtb_parameter=xtb_kind)
286 2134 : CALL get_xtb_atom_param(xtb_kind, symbol=aname)
287 : CASE DEFAULT
288 2701 : CPABORT("unknown TB type")
289 : END SELECT
290 2701 : ana = ADJUSTR(TRIM(ADJUSTL(aname)))
291 14913 : DO iatom = 1, nat
292 7897 : iat = atomic_kind_set(ikind)%atom_list(iatom)
293 : WRITE (UNIT=unit_nr, &
294 : FMT="(T2,I7,5X,A6,I6,T39,F12.6,T69,F12.6)") &
295 10598 : iat, ADJUSTL(ana), ikind, charges(iat, 1), mcharge(iat)
296 : END DO
297 : END DO
298 : WRITE (UNIT=unit_nr, &
299 : FMT="(T2,A,T39,F12.6,T69,F12.6,/)") &
300 17408 : "# Total charge", SUM(charges(:, 1)), SUM(mcharge(:))
301 : ELSE
302 : WRITE (UNIT=unit_nr, FMT="(/,T2,A)") &
303 213 : "# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment"
304 611 : DO ikind = 1, nkind
305 398 : CALL get_atomic_kind(atomic_kind_set(ikind), natom=nat)
306 398 : aname = ""
307 3 : SELECT CASE (tb_type)
308 : CASE ("DFTB")
309 3 : CALL get_qs_kind(qs_kind_set(ikind), dftb_parameter=dftb_kind)
310 3 : CALL get_dftb_atom_param(dftb_kind, name=aname)
311 : CASE ("xTB")
312 395 : CALL get_qs_kind(qs_kind_set(ikind), xtb_parameter=xtb_kind)
313 395 : CALL get_xtb_atom_param(xtb_kind, symbol=aname)
314 : CASE DEFAULT
315 398 : CPABORT("unknown TB type")
316 : END SELECT
317 398 : ana = ADJUSTR(TRIM(ADJUSTL(aname)))
318 1626 : DO iatom = 1, nat
319 617 : iat = atomic_kind_set(ikind)%atom_list(iatom)
320 : WRITE (UNIT=unit_nr, &
321 : FMT="(T2,I6,3X,A6,I6,T29,4(1X,F12.6))") &
322 1851 : iat, ADJUSTL(ana), ikind, charges(iat, 1:2), mcharge(iat), &
323 1632 : charges(iat, 1) - charges(iat, 2)
324 : END DO
325 : END DO
326 : WRITE (UNIT=unit_nr, &
327 : FMT="(T2,A,T29,4(1X,F12.6),/)") &
328 2064 : "# Total charge and spin", SUM(charges(:, 1)), SUM(charges(:, 2)), SUM(mcharge(:))
329 : END IF
330 1827 : CALL m_flush(unit_nr)
331 : END IF
332 3632 : CALL cp_print_key_finished_output(unit_nr, logger, print_key)
333 : END IF
334 :
335 : ! Compute the Lowdin charges
336 11006 : print_key => section_vals_get_subs_vals(print_section, "LOWDIN")
337 11006 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
338 48 : SELECT CASE (tb_type)
339 : CASE ("DFTB")
340 48 : CPWARN("Lowdin population analysis not implemented for DFTB method.")
341 : CASE ("xTB")
342 : unit_nr = cp_print_key_unit_nr(logger, print_section, "LOWDIN", extension=".lowdin", &
343 26 : log_filename=.FALSE.)
344 26 : print_level = 1
345 26 : CALL section_vals_val_get(print_key, "PRINT_GOP", l_val=print_it)
346 26 : IF (print_it) print_level = 2
347 26 : CALL section_vals_val_get(print_key, "PRINT_ALL", l_val=print_it)
348 26 : IF (print_it) print_level = 3
349 26 : IF (do_kpoints) THEN
350 2 : CPWARN("Lowdin charges not implemented for k-point calculations!")
351 : ELSE
352 24 : CALL lowdin_population_analysis(qs_env, unit_nr, print_level)
353 : END IF
354 26 : CALL cp_print_key_finished_output(unit_nr, logger, print_section, "LOWDIN")
355 : CASE DEFAULT
356 126 : CPABORT("unknown TB type")
357 : END SELECT
358 : END IF
359 :
360 : ! EEQ Charges
361 11006 : print_key => section_vals_get_subs_vals(print_section, "EEQ_CHARGES")
362 11006 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
363 : unit_nr = cp_print_key_unit_nr(logger, print_section, "EEQ_CHARGES", &
364 4 : extension=".eeq", log_filename=.FALSE.)
365 4 : CALL eeq_print(qs_env, unit_nr, print_level, ext=gfn0)
366 4 : CALL cp_print_key_finished_output(unit_nr, logger, print_key)
367 : END IF
368 :
369 : ! Hirshfeld
370 11006 : print_key => section_vals_get_subs_vals(print_section, "HIRSHFELD")
371 11006 : CALL section_vals_get(print_key, explicit=explicit)
372 11006 : IF (explicit) THEN
373 0 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
374 0 : CPWARN("Hirshfeld charges not available for TB methods.")
375 : END IF
376 : END IF
377 :
378 : ! MAO
379 11006 : print_key => section_vals_get_subs_vals(print_section, "MAO_ANALYSIS")
380 11006 : CALL section_vals_get(print_key, explicit=explicit)
381 11006 : IF (explicit) THEN
382 0 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
383 0 : CPWARN("MAO analysis not available for TB methods.")
384 : END IF
385 : END IF
386 :
387 : ! ED
388 11006 : print_key => section_vals_get_subs_vals(print_section, "ENERGY_DECOMPOSITION_ANALYSIS")
389 11006 : CALL section_vals_get(print_key, explicit=explicit)
390 11006 : IF (explicit) THEN
391 0 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
392 0 : CPWARN("ED analysis not available for TB methods.")
393 : END IF
394 : END IF
395 :
396 : ! Dipole Moments
397 11006 : print_key => section_vals_get_subs_vals(print_section, "MOMENTS")
398 11006 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
399 : unit_nr = cp_print_key_unit_nr(logger, print_section, "MOMENTS", &
400 996 : extension=".data", middle_name="tb_dipole", log_filename=.FALSE.)
401 996 : moments_section => section_vals_get_subs_vals(print_section, "MOMENTS")
402 996 : IF (gfn0) THEN
403 158 : NULLIFY (echarge)
404 158 : CALL get_qs_env(qs_env, eeq=echarge)
405 158 : CPASSERT(ASSOCIATED(echarge))
406 158 : IF (vdip) THEN
407 58 : CALL build_xtb_qresp(qs_env, mcharge)
408 290 : mcharge(1:natom) = echarge(1:natom) - mcharge(1:natom)
409 : END IF
410 158 : CALL tb_dipole(qs_env, moments_section, unit_nr, mcharge)
411 : ELSE
412 838 : CALL tb_dipole(qs_env, moments_section, unit_nr, mcharge)
413 : END IF
414 996 : CALL cp_print_key_finished_output(unit_nr, logger, print_key)
415 : END IF
416 :
417 11006 : DEALLOCATE (charges, mcharge)
418 :
419 : ! MO
420 11006 : IF (.NOT. no_mos) THEN
421 10858 : print_key => section_vals_get_subs_vals(print_section, "MO")
422 10858 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
423 152 : CALL qs_scf_write_mos(qs_env, scf_env, final_mos=.TRUE.)
424 152 : IF (.NOT. do_kpoints) THEN
425 100 : SELECT CASE (tb_type)
426 : CASE ("DFTB")
427 : CASE ("xTB")
428 100 : sprint_section => section_vals_get_subs_vals(dft_section, "PRINT%MO_MOLDEN")
429 100 : CALL get_qs_env(qs_env, mos=mos, cell=cell)
430 : CALL write_mos_molden(mos, qs_kind_set, particle_set, sprint_section, cell=cell, &
431 100 : qs_env=qs_env, calc_energies=.TRUE.)
432 : CASE DEFAULT
433 142 : CPABORT("Unknown TB type")
434 : END SELECT
435 : END IF
436 : END IF
437 : END IF
438 :
439 : ! Wavefunction mixing
440 11006 : IF (.NOT. no_mos) THEN
441 10858 : wfn_mix_section => section_vals_get_subs_vals(dft_section, "PRINT%WFN_MIX")
442 10858 : CALL section_vals_get(wfn_mix_section, explicit=explicit)
443 10858 : IF (explicit .AND. .NOT. qs_env%run_rtp) CALL wfn_mix_tb(qs_env, dft_section, scf_env)
444 : END IF
445 :
446 11006 : IF (.NOT. no_mos) THEN
447 10858 : print_key => section_vals_get_subs_vals(print_section, "DOS")
448 10858 : do_dos = BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)
449 10858 : CALL get_dos_pdos_flags(print_key, do_dos, do_projected_dos, do_pdos, do_pdos_raw)
450 10858 : IF (do_dos) THEN
451 22 : IF (do_kpoints) THEN
452 16 : CALL calculate_dos_kp(qs_env, dft_section)
453 : ELSE
454 6 : CALL get_qs_env(qs_env, mos=mos)
455 6 : CALL calculate_dos(mos, dft_section, smearing_enabled=dft_control%smear)
456 : END IF
457 : END IF
458 :
459 : ! Projected density-of-states outputs
460 10858 : IF (do_projected_dos) THEN
461 18 : IF (do_kpoints) THEN
462 : CALL calculate_projected_dos_kp(qs_env, dft_section, pdos_print_key="PRINT%DOS", &
463 14 : write_pdos=do_pdos, write_pdos_raw=do_pdos_raw)
464 : ELSE
465 4 : CALL get_qs_env(qs_env, mos=mos, matrix_ks=ks_rmpv)
466 8 : DO ispin = 1, dft_control%nspins
467 4 : IF (scf_env%method == ot_method_nr) THEN
468 : CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, &
469 0 : eigenvalues=mo_eigenvalues)
470 0 : IF (ASSOCIATED(qs_env%mo_derivs)) THEN
471 0 : mo_coeff_deriv => qs_env%mo_derivs(ispin)%matrix
472 : ELSE
473 0 : mo_coeff_deriv => NULL()
474 : END IF
475 : CALL calculate_subspace_eigenvalues(mo_coeff, ks_rmpv(ispin)%matrix, mo_eigenvalues, &
476 : do_rotation=.TRUE., &
477 0 : co_rotate_dbcsr=mo_coeff_deriv)
478 0 : CALL set_mo_occupation(mo_set=mos(ispin))
479 : END IF
480 8 : IF (dft_control%nspins == 2) THEN
481 : CALL calculate_projected_dos(mos(ispin), atomic_kind_set, &
482 : qs_kind_set, particle_set, qs_env, dft_section, ispin=ispin, &
483 0 : pdos_print_key="PRINT%DOS", write_pdos=do_pdos, write_pdos_raw=do_pdos_raw)
484 : ELSE
485 : CALL calculate_projected_dos(mos(ispin), atomic_kind_set, &
486 : qs_kind_set, particle_set, qs_env, dft_section, &
487 4 : pdos_print_key="PRINT%DOS", write_pdos=do_pdos, write_pdos_raw=do_pdos_raw)
488 : END IF
489 : END DO
490 : END IF
491 : END IF
492 : END IF
493 :
494 : ! can we do CUBE files?
495 : SELECT CASE (tb_type)
496 : CASE ("DFTB")
497 : do_cube = .FALSE.
498 7700 : rebuild = .FALSE.
499 : CASE ("xTB")
500 7700 : do_cube = .TRUE.
501 7700 : rebuild = .TRUE.
502 : CASE DEFAULT
503 11006 : CPABORT("unknown TB type")
504 : END SELECT
505 :
506 : ! Energy Windows for LS code
507 11006 : print_key => section_vals_get_subs_vals(print_section, "ENERGY_WINDOWS")
508 11006 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
509 74 : IF (do_cube) THEN
510 26 : IF (do_kpoints) THEN
511 2 : CPWARN("Energy Windows not implemented for k-points.")
512 : ELSE
513 : IF (rebuild) THEN
514 24 : CALL rebuild_pw_env(qs_env)
515 : rebuild = .FALSE.
516 : END IF
517 24 : CALL energy_windows(qs_env)
518 : END IF
519 : ELSE
520 48 : CPWARN("Energy Windows not implemented for TB methods.")
521 : END IF
522 : END IF
523 :
524 : ! DENSITY CUBE FILE
525 11006 : print_key => section_vals_get_subs_vals(print_section, "E_DENSITY_CUBE")
526 11006 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
527 72 : IF (do_cube) THEN
528 24 : IF (rebuild) THEN
529 2 : CALL rebuild_pw_env(qs_env)
530 2 : rebuild = .FALSE.
531 : END IF
532 24 : CALL print_e_density(qs_env, zcharge, print_key)
533 : ELSE
534 48 : CPWARN("Electronic density cube file not implemented for TB methods.")
535 : END IF
536 : END IF
537 :
538 : ! TOTAL DENSITY CUBE FILE
539 11006 : print_key => section_vals_get_subs_vals(print_section, "TOT_DENSITY_CUBE")
540 11006 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
541 74 : IF (do_cube) THEN
542 26 : IF (rebuild) THEN
543 2 : CALL rebuild_pw_env(qs_env)
544 2 : rebuild = .FALSE.
545 : END IF
546 26 : CALL print_density_cubes(qs_env, zcharge, print_key, total_density=.TRUE.)
547 : ELSE
548 48 : CPWARN("Total density cube file not implemented for TB methods.")
549 : END IF
550 : END IF
551 :
552 : ! V_Hartree CUBE FILE
553 11006 : print_key => section_vals_get_subs_vals(print_section, "V_HARTREE_CUBE")
554 11006 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
555 72 : IF (do_cube) THEN
556 24 : IF (rebuild) THEN
557 0 : CALL rebuild_pw_env(qs_env)
558 0 : rebuild = .FALSE.
559 : END IF
560 24 : CALL print_density_cubes(qs_env, zcharge, print_key, v_hartree=.TRUE.)
561 : ELSE
562 48 : CPWARN("Hartree potential cube file not implemented for TB methods.")
563 : END IF
564 : END IF
565 :
566 : ! EFIELD CUBE FILE
567 11006 : print_key => section_vals_get_subs_vals(print_section, "EFIELD_CUBE")
568 11006 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
569 72 : IF (do_cube) THEN
570 24 : IF (rebuild) THEN
571 0 : CALL rebuild_pw_env(qs_env)
572 0 : rebuild = .FALSE.
573 : END IF
574 24 : CALL print_density_cubes(qs_env, zcharge, print_key, efield=.TRUE.)
575 : ELSE
576 48 : CPWARN("Efield cube file not implemented for TB methods.")
577 : END IF
578 : END IF
579 :
580 : ! ELF
581 11006 : print_key => section_vals_get_subs_vals(print_section, "ELF_CUBE")
582 11006 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
583 72 : IF (do_cube) THEN
584 24 : IF (rebuild) THEN
585 0 : CALL rebuild_pw_env(qs_env)
586 0 : rebuild = .FALSE.
587 : END IF
588 24 : CALL print_elf(qs_env, zcharge, print_key)
589 : ELSE
590 48 : CPWARN("ELF not implemented for TB methods.")
591 : END IF
592 : END IF
593 :
594 : ! MO CUBES
595 11006 : IF (.NOT. no_mos) THEN
596 10858 : print_key => section_vals_get_subs_vals(print_section, "MO_CUBES")
597 10858 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
598 72 : IF (do_cube) THEN
599 24 : IF (rebuild) THEN
600 2 : CALL rebuild_pw_env(qs_env)
601 2 : rebuild = .FALSE.
602 : END IF
603 24 : CALL print_mo_cubes(qs_env, zcharge, print_key)
604 : ELSE
605 48 : CPWARN("Printing of MO cube files not implemented for TB methods.")
606 : END IF
607 : END IF
608 : END IF
609 :
610 : ! STM
611 11006 : IF (.NOT. no_mos) THEN
612 10858 : print_key => section_vals_get_subs_vals(print_section, "STM")
613 10858 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
614 4 : IF (do_cube) THEN
615 4 : IF (rebuild) THEN
616 2 : CALL rebuild_pw_env(qs_env)
617 2 : rebuild = .FALSE.
618 : END IF
619 4 : IF (do_kpoints) THEN
620 0 : CPWARN("STM not implemented for k-point calculations!")
621 : ELSE
622 4 : nlumo_stm = section_get_ival(print_key, "NLUMO")
623 4 : CPASSERT(.NOT. dft_control%restricted)
624 : CALL get_qs_env(qs_env, mos=mos, mo_derivs=mo_derivs, &
625 4 : scf_control=scf_control, matrix_ks=ks_rmpv)
626 4 : CALL make_mo_eig(mos, dft_control%nspins, ks_rmpv, scf_control, mo_derivs)
627 8 : DO ispin = 1, dft_control%nspins
628 4 : CALL get_mo_set(mo_set=mos(ispin), eigenvalues=mo_eigenvalues, homo=homo)
629 8 : homo_lumo(ispin, 1) = mo_eigenvalues(homo)
630 : END DO
631 4 : has_homo = .TRUE.
632 4 : NULLIFY (unoccupied_orbs_stm, unoccupied_evals_stm)
633 4 : IF (nlumo_stm > 0) THEN
634 8 : ALLOCATE (unoccupied_orbs_stm(dft_control%nspins))
635 8 : ALLOCATE (unoccupied_evals_stm(dft_control%nspins))
636 : CALL make_lumo_tb(qs_env, scf_env, unoccupied_orbs_stm, unoccupied_evals_stm, &
637 2 : nlumo_stm, nlumos)
638 : END IF
639 :
640 4 : CALL get_qs_env(qs_env, subsys=subsys)
641 4 : CALL qs_subsys_get(subsys, particles=particles)
642 : CALL th_stm_image(qs_env, print_key, particles, unoccupied_orbs_stm, &
643 4 : unoccupied_evals_stm)
644 :
645 4 : IF (nlumo_stm > 0) THEN
646 4 : DO ispin = 1, dft_control%nspins
647 4 : DEALLOCATE (unoccupied_evals_stm(ispin)%array)
648 : END DO
649 2 : DEALLOCATE (unoccupied_evals_stm)
650 2 : CALL cp_fm_release(unoccupied_orbs_stm)
651 : END IF
652 : END IF
653 : END IF
654 : END IF
655 : END IF
656 :
657 : ! Write the density matrix
658 11006 : CALL get_qs_env(qs_env, matrix_ks_kp=matrix_ks)
659 11006 : CALL section_vals_val_get(print_section, "AO_MATRICES%OMIT_HEADERS", l_val=omit_headers)
660 11006 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_section, &
661 : "AO_MATRICES/DENSITY"), cp_p_file)) THEN
662 : iw = cp_print_key_unit_nr(logger, print_section, "AO_MATRICES/DENSITY", &
663 50 : extension=".Log")
664 50 : CALL section_vals_val_get(print_section, "AO_MATRICES%NDIGITS", i_val=after)
665 50 : after = MIN(MAX(after, 1), 16)
666 100 : DO ispin = 1, dft_control%nspins
667 150 : DO img = 1, SIZE(matrix_p, 2)
668 : CALL cp_dbcsr_write_sparse_matrix(matrix_p(ispin, img)%matrix, 4, after, qs_env, &
669 100 : para_env, output_unit=iw, omit_headers=omit_headers)
670 : END DO
671 : END DO
672 50 : CALL cp_print_key_finished_output(iw, logger, print_section, "AO_MATRICES/DENSITY")
673 : END IF
674 :
675 : ! The xTB matrix itself
676 11006 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_section, &
677 : "AO_MATRICES/KOHN_SHAM_MATRIX"), cp_p_file)) THEN
678 : iw = cp_print_key_unit_nr(logger, print_section, "AO_MATRICES/KOHN_SHAM_MATRIX", &
679 50 : extension=".Log")
680 50 : CALL section_vals_val_get(print_section, "AO_MATRICES%NDIGITS", i_val=after)
681 50 : after = MIN(MAX(after, 1), 16)
682 100 : DO ispin = 1, dft_control%nspins
683 150 : DO img = 1, SIZE(matrix_ks, 2)
684 : CALL cp_dbcsr_write_sparse_matrix(matrix_ks(ispin, img)%matrix, 4, after, qs_env, para_env, &
685 100 : output_unit=iw, omit_headers=omit_headers)
686 : END DO
687 : END DO
688 50 : CALL cp_print_key_finished_output(iw, logger, print_section, "AO_MATRICES/KOHN_SHAM_MATRIX")
689 : END IF
690 :
691 : ! these print keys are not supported in TB
692 :
693 : ! V_XC CUBE FILE
694 11006 : print_key => section_vals_get_subs_vals(print_section, "V_XC_CUBE")
695 11006 : CALL section_vals_get(print_key, explicit=explicit)
696 11006 : IF (explicit) THEN
697 0 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
698 0 : CPWARN("XC potential cube file not available for TB methods.")
699 : END IF
700 : END IF
701 :
702 : ! Electric field gradients
703 11006 : print_key => section_vals_get_subs_vals(print_section, "ELECTRIC_FIELD_GRADIENT")
704 11006 : CALL section_vals_get(print_key, explicit=explicit)
705 11006 : IF (explicit) THEN
706 0 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
707 0 : CPWARN("Electric field gradient not implemented for TB methods.")
708 : END IF
709 : END IF
710 :
711 : ! KINETIC ENERGY
712 11006 : print_key => section_vals_get_subs_vals(print_section, "KINETIC_ENERGY")
713 11006 : CALL section_vals_get(print_key, explicit=explicit)
714 11006 : IF (explicit) THEN
715 0 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
716 0 : CPWARN("Kinetic energy not available for TB methods.")
717 : END IF
718 : END IF
719 :
720 : ! Xray diffraction spectrum
721 11006 : print_key => section_vals_get_subs_vals(print_section, "XRAY_DIFFRACTION_SPECTRUM")
722 11006 : CALL section_vals_get(print_key, explicit=explicit)
723 11006 : IF (explicit) THEN
724 0 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
725 0 : CPWARN("Xray diffraction spectrum not implemented for TB methods.")
726 : END IF
727 : END IF
728 :
729 : ! EPR Hyperfine Coupling
730 11006 : print_key => section_vals_get_subs_vals(print_section, "HYPERFINE_COUPLING_TENSOR")
731 11006 : CALL section_vals_get(print_key, explicit=explicit)
732 11006 : IF (explicit) THEN
733 0 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
734 0 : CPWARN("Hyperfine Coupling not implemented for TB methods.")
735 : END IF
736 : END IF
737 :
738 : ! PLUS_U
739 11006 : print_key => section_vals_get_subs_vals(print_section, "PLUS_U")
740 11006 : CALL section_vals_get(print_key, explicit=explicit)
741 11006 : IF (explicit) THEN
742 0 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
743 0 : CPWARN("DFT+U method not implemented for TB methods.")
744 : END IF
745 : END IF
746 :
747 11006 : CALL write_ks_matrix_csr(qs_env, qs_env%input)
748 11006 : CALL write_s_matrix_csr(qs_env, qs_env%input)
749 11006 : CALL write_hcore_matrix_csr(qs_env, qs_env%input)
750 11006 : CALL write_p_matrix_csr(qs_env, qs_env%input)
751 :
752 11006 : DEALLOCATE (zcharge)
753 :
754 11006 : CALL timestop(handle)
755 :
756 132072 : END SUBROUTINE scf_post_calculation_tb
757 :
758 : ! **************************************************************************************************
759 : !> \brief ...
760 : !> \param qs_env ...
761 : !> \param input ...
762 : !> \param unit_nr ...
763 : !> \param charges ...
764 : ! **************************************************************************************************
765 996 : SUBROUTINE tb_dipole(qs_env, input, unit_nr, charges)
766 :
767 : TYPE(qs_environment_type), POINTER :: qs_env
768 : TYPE(section_vals_type), POINTER :: input
769 : INTEGER, INTENT(in) :: unit_nr
770 : REAL(KIND=dp), DIMENSION(:), INTENT(in) :: charges
771 :
772 : CHARACTER(LEN=default_string_length) :: description, dipole_type
773 : COMPLEX(KIND=dp) :: dzeta, dzphase(3), zeta, zphase(3)
774 : COMPLEX(KIND=dp), DIMENSION(3) :: dggamma, ggamma
775 : INTEGER :: i, iat, ikind, j, nat, reference
776 : LOGICAL :: do_berry
777 : REAL(KIND=dp) :: charge_tot, ci(3), dci(3), dipole(3), dipole_deriv(3), drcc(3), dria(3), &
778 : dtheta, gvec(3), q, rcc(3), ria(3), theta, tmp(3), via(3)
779 996 : REAL(KIND=dp), DIMENSION(:), POINTER :: ref_point
780 996 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
781 : TYPE(cell_type), POINTER :: cell
782 : TYPE(cp_result_type), POINTER :: results
783 996 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
784 :
785 996 : NULLIFY (atomic_kind_set, cell, results)
786 : CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set, &
787 996 : particle_set=particle_set, cell=cell, results=results)
788 :
789 : ! Reference point
790 996 : reference = section_get_ival(input, keyword_name="REFERENCE")
791 996 : NULLIFY (ref_point)
792 996 : description = '[DIPOLE]'
793 996 : CALL section_vals_val_get(input, "REF_POINT", r_vals=ref_point)
794 996 : CALL section_vals_val_get(input, "PERIODIC", l_val=do_berry)
795 :
796 996 : CALL get_reference_point(rcc, drcc, qs_env=qs_env, reference=reference, ref_point=ref_point)
797 :
798 : ! Dipole deriv will be the derivative of the Dipole(dM/dt=\sum e_j v_j)
799 996 : dipole_deriv = 0.0_dp
800 996 : dipole = 0.0_dp
801 996 : IF (do_berry) THEN
802 626 : dipole_type = "periodic (Berry phase)"
803 2504 : rcc = pbc(rcc, cell)
804 626 : charge_tot = 0._dp
805 4004 : charge_tot = SUM(charges)
806 10016 : ria = twopi*MATMUL(cell%h_inv, rcc)
807 2504 : zphase = CMPLX(COS(ria), SIN(ria), dp)**charge_tot
808 :
809 10016 : dria = twopi*MATMUL(cell%h_inv, drcc)
810 2504 : dzphase = charge_tot*CMPLX(-SIN(ria), COS(ria), dp)**(charge_tot - 1.0_dp)*dria
811 :
812 2504 : ggamma = z_one
813 626 : dggamma = z_zero
814 2096 : DO ikind = 1, SIZE(atomic_kind_set)
815 1470 : CALL get_atomic_kind(atomic_kind_set(ikind), natom=nat)
816 5474 : DO i = 1, nat
817 3378 : iat = atomic_kind_set(ikind)%atom_list(i)
818 13512 : ria = particle_set(iat)%r(:)
819 13512 : ria = pbc(ria, cell)
820 13512 : via = particle_set(iat)%v(:)
821 3378 : q = charges(iat)
822 14982 : DO j = 1, 3
823 40536 : gvec = twopi*cell%h_inv(j, :)
824 40536 : theta = SUM(ria(:)*gvec(:))
825 40536 : dtheta = SUM(via(:)*gvec(:))
826 10134 : zeta = CMPLX(COS(theta), SIN(theta), KIND=dp)**(-q)
827 10134 : dzeta = -q*CMPLX(-SIN(theta), COS(theta), KIND=dp)**(-q - 1.0_dp)*dtheta
828 10134 : dggamma(j) = dggamma(j)*zeta + ggamma(j)*dzeta
829 13512 : ggamma(j) = ggamma(j)*zeta
830 : END DO
831 : END DO
832 : END DO
833 2504 : dggamma = dggamma*zphase + ggamma*dzphase
834 2504 : ggamma = ggamma*zphase
835 2504 : IF (ALL(REAL(ggamma, KIND=dp) /= 0.0_dp)) THEN
836 2504 : tmp = AIMAG(ggamma)/REAL(ggamma, KIND=dp)
837 2504 : ci = -ATAN(tmp)
838 : dci = -(1.0_dp/(1.0_dp + tmp**2))* &
839 2504 : (AIMAG(dggamma)*REAL(ggamma, KIND=dp) - AIMAG(ggamma)*REAL(dggamma, KIND=dp))/(REAL(ggamma, KIND=dp))**2
840 10016 : dipole = MATMUL(cell%hmat, ci)/twopi
841 10016 : dipole_deriv = MATMUL(cell%hmat, dci)/twopi
842 : END IF
843 : ELSE
844 370 : dipole_type = "non-periodic"
845 1724 : DO i = 1, SIZE(particle_set)
846 : ! no pbc(particle_set(i)%r(:),cell) so that the total dipole is the sum of the molecular dipoles
847 5416 : ria = particle_set(i)%r(:)
848 1354 : q = charges(i)
849 5416 : dipole = dipole + q*(ria - rcc)
850 5786 : dipole_deriv(:) = dipole_deriv(:) + q*(particle_set(i)%v(:) - drcc)
851 : END DO
852 : END IF
853 996 : CALL cp_results_erase(results=results, description=description)
854 : CALL put_results(results=results, description=description, &
855 996 : values=dipole(1:3))
856 996 : IF (unit_nr > 0) THEN
857 : WRITE (unit_nr, '(/,T2,A,T31,A50)') &
858 538 : 'TB_DIPOLE| Dipole type', ADJUSTR(TRIM(dipole_type))
859 538 : WRITE (unit_nr, "(T2,A,T30,3(1X,F16.8))") "TB_DIPOLE| Ref. Point [Bohr]", rcc
860 : WRITE (unit_nr, '(T2,A,T30,3(1X,F16.8))') &
861 538 : 'TB_DIPOLE| Moment [a.u.]', dipole(1:3)
862 : WRITE (unit_nr, '(T2,A,T30,3(1X,F16.8))') &
863 2152 : 'TB_DIPOLE| Moment [Debye]', dipole(1:3)*debye
864 : WRITE (unit_nr, '(T2,A,T30,3(1X,F16.8))') &
865 538 : 'TB_DIPOLE| Derivative [a.u.]', dipole_deriv(1:3)
866 : END IF
867 :
868 996 : END SUBROUTINE tb_dipole
869 :
870 : ! **************************************************************************************************
871 : !> \brief computes the MOs and calls the wavefunction mixing routine.
872 : !> \param qs_env ...
873 : !> \param dft_section ...
874 : !> \param scf_env ...
875 : !> \author Florian Schiffmann
876 : !> \note
877 : ! **************************************************************************************************
878 :
879 2 : SUBROUTINE wfn_mix_tb(qs_env, dft_section, scf_env)
880 :
881 : TYPE(qs_environment_type), POINTER :: qs_env
882 : TYPE(section_vals_type), POINTER :: dft_section
883 : TYPE(qs_scf_env_type), POINTER :: scf_env
884 :
885 : INTEGER :: ispin, nao, nmo, output_unit
886 2 : REAL(dp), DIMENSION(:), POINTER :: mo_eigenvalues
887 2 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
888 : TYPE(cp_fm_struct_type), POINTER :: ao_ao_fmstruct, ao_lumo_struct
889 : TYPE(cp_fm_type) :: KS_tmp, MO_tmp, S_tmp, work
890 2 : TYPE(cp_fm_type), DIMENSION(:), POINTER :: lumos
891 : TYPE(cp_fm_type), POINTER :: mo_coeff
892 : TYPE(cp_logger_type), POINTER :: logger
893 2 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s
894 2 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
895 : TYPE(mp_para_env_type), POINTER :: para_env
896 2 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
897 2 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
898 : TYPE(section_vals_type), POINTER :: wfn_mix_section
899 :
900 4 : logger => cp_get_default_logger()
901 : CALL get_qs_env(qs_env=qs_env, matrix_s=matrix_s, matrix_ks=matrix_ks, &
902 : particle_set=particle_set, atomic_kind_set=atomic_kind_set, &
903 2 : qs_kind_set=qs_kind_set, mos=mos, para_env=para_env)
904 :
905 2 : wfn_mix_section => section_vals_get_subs_vals(dft_section, "PRINT%WFN_MIX")
906 :
907 2 : CALL get_mo_set(mos(1), mo_coeff=mo_coeff, nao=nao)
908 :
909 : CALL cp_fm_struct_create(fmstruct=ao_ao_fmstruct, nrow_global=nao, ncol_global=nao, &
910 2 : template_fmstruct=mo_coeff%matrix_struct)
911 2 : CALL cp_fm_create(S_tmp, matrix_struct=ao_ao_fmstruct)
912 2 : CALL cp_fm_create(KS_tmp, matrix_struct=ao_ao_fmstruct)
913 2 : CALL cp_fm_create(MO_tmp, matrix_struct=ao_ao_fmstruct)
914 2 : CALL cp_fm_create(work, matrix_struct=ao_ao_fmstruct)
915 10 : ALLOCATE (lumos(SIZE(mos)))
916 :
917 2 : CALL copy_dbcsr_to_fm(matrix_s(1)%matrix, S_tmp)
918 2 : CALL cp_fm_cholesky_decompose(S_tmp)
919 :
920 6 : DO ispin = 1, SIZE(mos)
921 4 : CALL get_mo_set(mos(ispin), mo_coeff=mo_coeff, eigenvalues=mo_eigenvalues, nmo=nmo)
922 : CALL cp_fm_struct_create(fmstruct=ao_lumo_struct, nrow_global=nao, ncol_global=nao - nmo, &
923 4 : template_fmstruct=mo_coeff%matrix_struct)
924 :
925 4 : CALL cp_fm_create(lumos(ispin), matrix_struct=ao_lumo_struct)
926 4 : CALL copy_dbcsr_to_fm(matrix_ks(ispin)%matrix, KS_tmp)
927 4 : CALL cp_fm_cholesky_reduce(KS_tmp, S_tmp)
928 4 : CALL choose_eigv_solver(KS_tmp, work, mo_eigenvalues)
929 4 : CALL cp_fm_cholesky_restore(work, nao, S_tmp, MO_tmp, "SOLVE")
930 4 : CALL cp_fm_to_fm_submat(MO_tmp, mo_coeff, nao, nmo, 1, 1, 1, 1)
931 4 : CALL cp_fm_to_fm_submat(MO_tmp, lumos(ispin), nao, nao - nmo, 1, nmo + 1, 1, 1)
932 :
933 10 : CALL cp_fm_struct_release(ao_lumo_struct)
934 : END DO
935 :
936 2 : output_unit = cp_logger_get_default_io_unit(logger)
937 : CALL wfn_mix(mos, particle_set, dft_section, qs_kind_set, para_env, output_unit, &
938 2 : unoccupied_orbs=lumos, scf_env=scf_env, matrix_s=matrix_s)
939 :
940 2 : CALL cp_fm_release(lumos)
941 2 : CALL cp_fm_release(S_tmp)
942 2 : CALL cp_fm_release(MO_tmp)
943 2 : CALL cp_fm_release(KS_tmp)
944 2 : CALL cp_fm_release(work)
945 2 : CALL cp_fm_struct_release(ao_ao_fmstruct)
946 :
947 6 : END SUBROUTINE wfn_mix_tb
948 :
949 : ! **************************************************************************************************
950 : !> \brief Gets the lumos, and eigenvalues for the lumos
951 : !> \param qs_env ...
952 : !> \param scf_env ...
953 : !> \param unoccupied_orbs ...
954 : !> \param unoccupied_evals ...
955 : !> \param nlumo ...
956 : !> \param nlumos ...
957 : ! **************************************************************************************************
958 2 : SUBROUTINE make_lumo_tb(qs_env, scf_env, unoccupied_orbs, unoccupied_evals, nlumo, nlumos)
959 :
960 : TYPE(qs_environment_type), POINTER :: qs_env
961 : TYPE(qs_scf_env_type), POINTER :: scf_env
962 : TYPE(cp_fm_type), DIMENSION(:), POINTER :: unoccupied_orbs
963 : TYPE(cp_1d_r_p_type), DIMENSION(:), INTENT(INOUT) :: unoccupied_evals
964 : INTEGER :: nlumo
965 : INTEGER, INTENT(OUT) :: nlumos
966 :
967 : INTEGER :: homo, iounit, ispin, n, nao, nmo
968 : TYPE(cp_blacs_env_type), POINTER :: blacs_env
969 : TYPE(cp_fm_struct_type), POINTER :: fm_struct_tmp
970 : TYPE(cp_fm_type), POINTER :: mo_coeff
971 : TYPE(cp_logger_type), POINTER :: logger
972 2 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_rmpv, matrix_s
973 : TYPE(dft_control_type), POINTER :: dft_control
974 2 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
975 : TYPE(mp_para_env_type), POINTER :: para_env
976 : TYPE(preconditioner_type), POINTER :: local_preconditioner
977 : TYPE(scf_control_type), POINTER :: scf_control
978 :
979 2 : NULLIFY (mos, ks_rmpv, scf_control, dft_control, para_env, blacs_env)
980 : CALL get_qs_env(qs_env, &
981 : mos=mos, &
982 : matrix_ks=ks_rmpv, &
983 : scf_control=scf_control, &
984 : dft_control=dft_control, &
985 : matrix_s=matrix_s, &
986 : para_env=para_env, &
987 2 : blacs_env=blacs_env)
988 :
989 2 : logger => cp_get_default_logger()
990 2 : iounit = cp_logger_get_default_io_unit(logger)
991 :
992 4 : DO ispin = 1, dft_control%nspins
993 2 : NULLIFY (unoccupied_evals(ispin)%array)
994 : ! Always write eigenvalues
995 2 : IF (iounit > 0) WRITE (iounit, *) " "
996 2 : IF (iounit > 0) WRITE (iounit, *) " Lowest Eigenvalues of the unoccupied subspace spin ", ispin
997 2 : IF (iounit > 0) WRITE (iounit, FMT='(1X,A)') "-----------------------------------------------------"
998 2 : CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, homo=homo, nao=nao, nmo=nmo)
999 2 : CALL cp_fm_get_info(mo_coeff, nrow_global=n)
1000 2 : nlumos = MAX(1, MIN(nlumo, nao - nmo))
1001 2 : IF (nlumo == -1) nlumos = nao - nmo
1002 6 : ALLOCATE (unoccupied_evals(ispin)%array(nlumos))
1003 : CALL cp_fm_struct_create(fm_struct_tmp, para_env=para_env, context=blacs_env, &
1004 2 : nrow_global=n, ncol_global=nlumos)
1005 2 : CALL cp_fm_create(unoccupied_orbs(ispin), fm_struct_tmp, name="lumos")
1006 2 : CALL cp_fm_struct_release(fm_struct_tmp)
1007 2 : CALL cp_fm_init_random(unoccupied_orbs(ispin), nlumos)
1008 :
1009 : ! the full_all preconditioner makes not much sense for lumos search
1010 2 : NULLIFY (local_preconditioner)
1011 2 : IF (ASSOCIATED(scf_env%ot_preconditioner)) THEN
1012 2 : local_preconditioner => scf_env%ot_preconditioner(1)%preconditioner
1013 : ! this one can for sure not be right (as it has to match a given C0)
1014 2 : IF (local_preconditioner%in_use == ot_precond_full_all) THEN
1015 2 : NULLIFY (local_preconditioner)
1016 : END IF
1017 : END IF
1018 :
1019 : CALL ot_eigensolver(matrix_h=ks_rmpv(ispin)%matrix, matrix_s=matrix_s(1)%matrix, &
1020 : matrix_c_fm=unoccupied_orbs(ispin), &
1021 : matrix_orthogonal_space_fm=mo_coeff, &
1022 : eps_gradient=scf_control%eps_lumos, &
1023 : preconditioner=local_preconditioner, &
1024 : iter_max=scf_control%max_iter_lumos, &
1025 2 : size_ortho_space=nmo)
1026 :
1027 : CALL calculate_subspace_eigenvalues(unoccupied_orbs(ispin), ks_rmpv(ispin)%matrix, &
1028 : unoccupied_evals(ispin)%array, scr=iounit, &
1029 6 : ionode=iounit > 0)
1030 :
1031 : END DO
1032 :
1033 2 : END SUBROUTINE make_lumo_tb
1034 :
1035 : ! **************************************************************************************************
1036 : !> \brief ...
1037 : !> \param qs_env ...
1038 : ! **************************************************************************************************
1039 32 : SUBROUTINE rebuild_pw_env(qs_env)
1040 :
1041 : TYPE(qs_environment_type), POINTER :: qs_env
1042 :
1043 : LOGICAL :: skip_load_balance_distributed
1044 : TYPE(cell_type), POINTER :: cell
1045 : TYPE(dft_control_type), POINTER :: dft_control
1046 : TYPE(pw_env_type), POINTER :: new_pw_env
1047 : TYPE(qs_ks_env_type), POINTER :: ks_env
1048 : TYPE(qs_rho_type), POINTER :: rho
1049 : TYPE(task_list_type), POINTER :: task_list
1050 :
1051 32 : CALL get_qs_env(qs_env, ks_env=ks_env, dft_control=dft_control, pw_env=new_pw_env)
1052 32 : IF (.NOT. ASSOCIATED(new_pw_env)) THEN
1053 0 : CALL pw_env_create(new_pw_env)
1054 0 : CALL set_ks_env(ks_env, pw_env=new_pw_env)
1055 0 : CALL pw_env_release(new_pw_env)
1056 : END IF
1057 32 : CALL get_qs_env(qs_env, pw_env=new_pw_env, dft_control=dft_control, cell=cell)
1058 :
1059 832 : new_pw_env%cell_hmat = cell%hmat
1060 32 : CALL pw_env_rebuild(new_pw_env, qs_env=qs_env)
1061 :
1062 32 : NULLIFY (task_list)
1063 32 : CALL get_ks_env(ks_env, task_list=task_list)
1064 32 : IF (.NOT. ASSOCIATED(task_list)) THEN
1065 32 : CALL allocate_task_list(task_list)
1066 32 : CALL set_ks_env(ks_env, task_list=task_list)
1067 : END IF
1068 32 : skip_load_balance_distributed = dft_control%qs_control%skip_load_balance_distributed
1069 : CALL generate_qs_task_list(ks_env, task_list, basis_type="ORB", &
1070 : reorder_rs_grid_ranks=.TRUE., &
1071 32 : skip_load_balance_distributed=skip_load_balance_distributed)
1072 32 : CALL get_qs_env(qs_env, rho=rho)
1073 32 : CALL qs_rho_rebuild(rho, qs_env=qs_env, rebuild_ao=.FALSE., rebuild_grids=.TRUE.)
1074 :
1075 32 : END SUBROUTINE rebuild_pw_env
1076 :
1077 : ! **************************************************************************************************
1078 : !> \brief ...
1079 : !> \param qs_env ...
1080 : !> \param zcharge ...
1081 : !> \param cube_section ...
1082 : ! **************************************************************************************************
1083 24 : SUBROUTINE print_e_density(qs_env, zcharge, cube_section)
1084 :
1085 : TYPE(qs_environment_type), POINTER :: qs_env
1086 : REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: zcharge
1087 : TYPE(section_vals_type), POINTER :: cube_section
1088 :
1089 : CHARACTER(LEN=default_path_length) :: filename, mpi_filename, my_pos_cube
1090 : INTEGER :: iounit, ispin, unit_nr
1091 : LOGICAL :: append_cube, mpi_io
1092 24 : REAL(KIND=dp), DIMENSION(:), POINTER :: tot_rho_r
1093 : TYPE(cp_logger_type), POINTER :: logger
1094 24 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao
1095 24 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp
1096 : TYPE(dft_control_type), POINTER :: dft_control
1097 : TYPE(particle_list_type), POINTER :: particles
1098 24 : TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g
1099 : TYPE(pw_env_type), POINTER :: pw_env
1100 24 : TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: pw_pools
1101 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1102 24 : TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r
1103 : TYPE(qs_ks_env_type), POINTER :: ks_env
1104 : TYPE(qs_rho_type), POINTER :: rho
1105 : TYPE(qs_subsys_type), POINTER :: subsys
1106 :
1107 24 : CALL get_qs_env(qs_env, dft_control=dft_control)
1108 :
1109 24 : append_cube = section_get_lval(cube_section, "APPEND")
1110 24 : my_pos_cube = "REWIND"
1111 24 : IF (append_cube) my_pos_cube = "APPEND"
1112 :
1113 24 : logger => cp_get_default_logger()
1114 24 : iounit = cp_logger_get_default_io_unit(logger)
1115 :
1116 : ! we need to construct the density on a realspace grid
1117 24 : CALL get_qs_env(qs_env, ks_env=ks_env, rho=rho)
1118 24 : NULLIFY (rho_r, rho_g, tot_rho_r)
1119 : CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp, &
1120 24 : rho_r=rho_r, rho_g=rho_g, tot_rho_r=tot_rho_r)
1121 50 : DO ispin = 1, dft_control%nspins
1122 26 : rho_ao => rho_ao_kp(ispin, :)
1123 : CALL calculate_rho_elec(matrix_p_kp=rho_ao, &
1124 : rho=rho_r(ispin), &
1125 : rho_gspace=rho_g(ispin), &
1126 : total_rho=tot_rho_r(ispin), &
1127 50 : ks_env=ks_env)
1128 : END DO
1129 24 : CALL qs_rho_set(rho, rho_r_valid=.TRUE., rho_g_valid=.TRUE.)
1130 :
1131 24 : CALL get_qs_env(qs_env, subsys=subsys)
1132 24 : CALL qs_subsys_get(subsys, particles=particles)
1133 :
1134 24 : IF (dft_control%nspins > 1) THEN
1135 2 : IF (iounit > 0) THEN
1136 : WRITE (UNIT=iounit, FMT="(/,T2,A,T51,2F15.6)") &
1137 3 : "Integrated alpha and beta electronic density:", tot_rho_r(1:2)
1138 : END IF
1139 2 : CALL get_qs_env(qs_env=qs_env, pw_env=pw_env)
1140 2 : CALL pw_env_get(pw_env=pw_env, auxbas_pw_pool=auxbas_pw_pool, pw_pools=pw_pools)
1141 : BLOCK
1142 : TYPE(pw_r3d_rs_type) :: rho_elec_rspace
1143 2 : CALL auxbas_pw_pool%create_pw(pw=rho_elec_rspace)
1144 2 : CALL pw_copy(rho_r(1), rho_elec_rspace)
1145 2 : CALL pw_axpy(rho_r(2), rho_elec_rspace)
1146 2 : filename = "ELECTRON_DENSITY"
1147 2 : mpi_io = .TRUE.
1148 : unit_nr = cp_print_key_unit_nr(logger, cube_section, '', &
1149 : extension=".cube", middle_name=TRIM(filename), &
1150 : file_position=my_pos_cube, log_filename=.FALSE., mpi_io=mpi_io, &
1151 2 : fout=mpi_filename)
1152 2 : IF (iounit > 0) THEN
1153 1 : IF (.NOT. mpi_io) THEN
1154 0 : INQUIRE (UNIT=unit_nr, NAME=filename)
1155 : ELSE
1156 1 : filename = mpi_filename
1157 : END IF
1158 : WRITE (UNIT=iounit, FMT="(T2,A,/,T2,A79)") &
1159 1 : "The sum of alpha and beta density is written in cube file format to the file:", ADJUSTR(TRIM(filename))
1160 : END IF
1161 : CALL cp_pw_to_cube(rho_elec_rspace, unit_nr, "SUM OF ALPHA AND BETA DENSITY", &
1162 : particles=particles, zeff=zcharge, stride=section_get_ivals(cube_section, "STRIDE"), &
1163 2 : mpi_io=mpi_io)
1164 2 : CALL cp_print_key_finished_output(unit_nr, logger, cube_section, '', mpi_io=mpi_io)
1165 2 : CALL pw_copy(rho_r(1), rho_elec_rspace)
1166 2 : CALL pw_axpy(rho_r(2), rho_elec_rspace, alpha=-1.0_dp)
1167 2 : filename = "SPIN_DENSITY"
1168 2 : mpi_io = .TRUE.
1169 : unit_nr = cp_print_key_unit_nr(logger, cube_section, '', &
1170 : extension=".cube", middle_name=TRIM(filename), &
1171 : file_position=my_pos_cube, log_filename=.FALSE., mpi_io=mpi_io, &
1172 2 : fout=mpi_filename)
1173 2 : IF (iounit > 0) THEN
1174 1 : IF (.NOT. mpi_io) THEN
1175 0 : INQUIRE (UNIT=unit_nr, NAME=filename)
1176 : ELSE
1177 1 : filename = mpi_filename
1178 : END IF
1179 : WRITE (UNIT=iounit, FMT="(T2,A,/,T2,A79)") &
1180 1 : "The spin density is written in cube file format to the file:", ADJUSTR(TRIM(filename))
1181 : END IF
1182 : CALL cp_pw_to_cube(rho_elec_rspace, unit_nr, "SPIN DENSITY", &
1183 : particles=particles, zeff=zcharge, &
1184 2 : stride=section_get_ivals(cube_section, "STRIDE"), mpi_io=mpi_io)
1185 2 : CALL cp_print_key_finished_output(unit_nr, logger, cube_section, '', mpi_io=mpi_io)
1186 2 : CALL auxbas_pw_pool%give_back_pw(rho_elec_rspace)
1187 : END BLOCK
1188 : ELSE
1189 22 : IF (iounit > 0) THEN
1190 : WRITE (UNIT=iounit, FMT="(/,T2,A,T66,F15.6)") &
1191 11 : "Integrated electronic density:", tot_rho_r(1)
1192 : END IF
1193 22 : filename = "ELECTRON_DENSITY"
1194 22 : mpi_io = .TRUE.
1195 : unit_nr = cp_print_key_unit_nr(logger, cube_section, '', &
1196 : extension=".cube", middle_name=TRIM(filename), &
1197 : file_position=my_pos_cube, log_filename=.FALSE., mpi_io=mpi_io, &
1198 22 : fout=mpi_filename)
1199 22 : IF (iounit > 0) THEN
1200 11 : IF (.NOT. mpi_io) THEN
1201 0 : INQUIRE (UNIT=unit_nr, NAME=filename)
1202 : ELSE
1203 11 : filename = mpi_filename
1204 : END IF
1205 : WRITE (UNIT=iounit, FMT="(T2,A,/,T2,A79)") &
1206 11 : "The electron density is written in cube file format to the file:", ADJUSTR(TRIM(filename))
1207 : END IF
1208 : CALL cp_pw_to_cube(rho_r(1), unit_nr, "ELECTRON DENSITY", &
1209 : particles=particles, zeff=zcharge, &
1210 22 : stride=section_get_ivals(cube_section, "STRIDE"), mpi_io=mpi_io)
1211 22 : CALL cp_print_key_finished_output(unit_nr, logger, cube_section, '', mpi_io=mpi_io)
1212 : END IF ! nspins
1213 :
1214 24 : END SUBROUTINE print_e_density
1215 : ! **************************************************************************************************
1216 : !> \brief ...
1217 : !> \param qs_env ...
1218 : !> \param zcharge ...
1219 : !> \param cube_section ...
1220 : !> \param total_density ...
1221 : !> \param v_hartree ...
1222 : !> \param efield ...
1223 : ! **************************************************************************************************
1224 74 : SUBROUTINE print_density_cubes(qs_env, zcharge, cube_section, total_density, v_hartree, efield)
1225 :
1226 : TYPE(qs_environment_type), POINTER :: qs_env
1227 : REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: zcharge
1228 : TYPE(section_vals_type), POINTER :: cube_section
1229 : LOGICAL, INTENT(IN), OPTIONAL :: total_density, v_hartree, efield
1230 :
1231 : CHARACTER(len=1), DIMENSION(3), PARAMETER :: cdir = ["x", "y", "z"]
1232 :
1233 : CHARACTER(LEN=default_path_length) :: filename, mpi_filename, my_pos_cube
1234 : INTEGER :: id, iounit, ispin, nd(3), unit_nr
1235 : LOGICAL :: append_cube, mpi_io, my_efield, &
1236 : my_total_density, my_v_hartree
1237 : REAL(KIND=dp) :: total_rho_core_rspace, udvol
1238 74 : REAL(KIND=dp), DIMENSION(:), POINTER :: tot_rho_r
1239 : TYPE(cell_type), POINTER :: cell
1240 : TYPE(cp_logger_type), POINTER :: logger
1241 74 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao
1242 74 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp
1243 : TYPE(dft_control_type), POINTER :: dft_control
1244 : TYPE(particle_list_type), POINTER :: particles
1245 : TYPE(pw_c1d_gs_type) :: rho_core
1246 74 : TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g
1247 : TYPE(pw_env_type), POINTER :: pw_env
1248 : TYPE(pw_poisson_parameter_type) :: poisson_params
1249 74 : TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: pw_pools
1250 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1251 : TYPE(pw_r3d_rs_type) :: rho_tot_rspace
1252 74 : TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r
1253 : TYPE(qs_ks_env_type), POINTER :: ks_env
1254 : TYPE(qs_rho_type), POINTER :: rho
1255 : TYPE(qs_subsys_type), POINTER :: subsys
1256 :
1257 74 : CALL get_qs_env(qs_env, cell=cell, dft_control=dft_control)
1258 :
1259 74 : append_cube = section_get_lval(cube_section, "APPEND")
1260 74 : my_pos_cube = "REWIND"
1261 74 : IF (append_cube) my_pos_cube = "APPEND"
1262 :
1263 74 : IF (PRESENT(total_density)) THEN
1264 26 : my_total_density = total_density
1265 : ELSE
1266 : my_total_density = .FALSE.
1267 : END IF
1268 74 : IF (PRESENT(v_hartree)) THEN
1269 24 : my_v_hartree = v_hartree
1270 : ELSE
1271 : my_v_hartree = .FALSE.
1272 : END IF
1273 74 : IF (PRESENT(efield)) THEN
1274 24 : my_efield = efield
1275 : ELSE
1276 : my_efield = .FALSE.
1277 : END IF
1278 :
1279 74 : logger => cp_get_default_logger()
1280 74 : iounit = cp_logger_get_default_io_unit(logger)
1281 :
1282 : ! we need to construct the density on a realspace grid
1283 74 : CALL get_qs_env(qs_env, ks_env=ks_env, rho=rho)
1284 74 : NULLIFY (rho_r, rho_g, tot_rho_r)
1285 : CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp, &
1286 74 : rho_r=rho_r, rho_g=rho_g, tot_rho_r=tot_rho_r)
1287 150 : DO ispin = 1, dft_control%nspins
1288 76 : rho_ao => rho_ao_kp(ispin, :)
1289 : CALL calculate_rho_elec(matrix_p_kp=rho_ao, &
1290 : rho=rho_r(ispin), &
1291 : rho_gspace=rho_g(ispin), &
1292 : total_rho=tot_rho_r(ispin), &
1293 150 : ks_env=ks_env)
1294 : END DO
1295 74 : CALL qs_rho_set(rho, rho_r_valid=.TRUE., rho_g_valid=.TRUE.)
1296 :
1297 74 : CALL get_qs_env(qs_env, subsys=subsys)
1298 74 : CALL qs_subsys_get(subsys, particles=particles)
1299 :
1300 74 : CALL get_qs_env(qs_env=qs_env, pw_env=pw_env)
1301 74 : CALL pw_env_get(pw_env=pw_env, auxbas_pw_pool=auxbas_pw_pool, pw_pools=pw_pools)
1302 74 : CALL auxbas_pw_pool%create_pw(pw=rho_core)
1303 74 : CALL calculate_rho_core(rho_core, total_rho_core_rspace, qs_env)
1304 :
1305 74 : IF (iounit > 0) THEN
1306 : WRITE (UNIT=iounit, FMT="(/,T2,A,T66,F15.6)") &
1307 75 : "Integrated electronic density:", SUM(tot_rho_r(:))
1308 : WRITE (UNIT=iounit, FMT="(T2,A,T66,F15.6)") &
1309 37 : "Integrated core density:", total_rho_core_rspace
1310 : END IF
1311 :
1312 74 : CALL auxbas_pw_pool%create_pw(pw=rho_tot_rspace)
1313 74 : CALL pw_transfer(rho_core, rho_tot_rspace)
1314 150 : DO ispin = 1, dft_control%nspins
1315 150 : CALL pw_axpy(rho_r(ispin), rho_tot_rspace)
1316 : END DO
1317 :
1318 74 : IF (my_total_density) THEN
1319 26 : filename = "TOTAL_DENSITY"
1320 26 : mpi_io = .TRUE.
1321 : unit_nr = cp_print_key_unit_nr(logger, cube_section, '', &
1322 : extension=".cube", middle_name=TRIM(filename), file_position=my_pos_cube, &
1323 26 : log_filename=.FALSE., mpi_io=mpi_io, fout=mpi_filename)
1324 26 : IF (iounit > 0) THEN
1325 13 : IF (.NOT. mpi_io) THEN
1326 0 : INQUIRE (UNIT=unit_nr, NAME=filename)
1327 : ELSE
1328 13 : filename = mpi_filename
1329 : END IF
1330 : WRITE (UNIT=iounit, FMT="(T2,A,/,T2,A79)") &
1331 13 : "The total density is written in cube file format to the file:", ADJUSTR(TRIM(filename))
1332 : END IF
1333 : CALL cp_pw_to_cube(rho_tot_rspace, unit_nr, "TOTAL DENSITY", &
1334 : particles=particles, zeff=zcharge, &
1335 26 : stride=section_get_ivals(cube_section, "STRIDE"), mpi_io=mpi_io)
1336 26 : CALL cp_print_key_finished_output(unit_nr, logger, cube_section, '', mpi_io=mpi_io)
1337 : END IF
1338 74 : IF (my_v_hartree .OR. my_efield) THEN
1339 : BLOCK
1340 : TYPE(pw_c1d_gs_type) :: rho_tot_gspace
1341 48 : CALL auxbas_pw_pool%create_pw(pw=rho_tot_gspace)
1342 48 : CALL pw_transfer(rho_tot_rspace, rho_tot_gspace)
1343 48 : poisson_params%solver = pw_poisson_analytic
1344 192 : poisson_params%periodic = cell%perd
1345 48 : poisson_params%ewald_type = do_ewald_none
1346 96 : BLOCK
1347 48 : TYPE(greens_fn_type) :: green_fft
1348 : TYPE(pw_grid_type), POINTER :: pwdummy
1349 48 : NULLIFY (pwdummy)
1350 48 : CALL pw_green_create(green_fft, poisson_params, cell%hmat, auxbas_pw_pool, pwdummy, pwdummy)
1351 825006 : rho_tot_gspace%array(:) = rho_tot_gspace%array(:)*green_fft%influence_fn%array(:)
1352 96 : CALL pw_green_release(green_fft, auxbas_pw_pool)
1353 : END BLOCK
1354 48 : IF (my_v_hartree) THEN
1355 : BLOCK
1356 : TYPE(pw_r3d_rs_type) :: vhartree
1357 24 : CALL auxbas_pw_pool%create_pw(pw=vhartree)
1358 24 : CALL pw_transfer(rho_tot_gspace, vhartree)
1359 24 : filename = "V_HARTREE"
1360 24 : mpi_io = .TRUE.
1361 : unit_nr = cp_print_key_unit_nr(logger, cube_section, '', &
1362 : extension=".cube", middle_name=TRIM(filename), file_position=my_pos_cube, &
1363 24 : log_filename=.FALSE., mpi_io=mpi_io, fout=mpi_filename)
1364 24 : IF (iounit > 0) THEN
1365 12 : IF (.NOT. mpi_io) THEN
1366 0 : INQUIRE (UNIT=unit_nr, NAME=filename)
1367 : ELSE
1368 12 : filename = mpi_filename
1369 : END IF
1370 : WRITE (UNIT=iounit, FMT="(T2,A,/,T2,A79)") &
1371 12 : "The Hartree potential is written in cube file format to the file:", ADJUSTR(TRIM(filename))
1372 : END IF
1373 : CALL cp_pw_to_cube(vhartree, unit_nr, "Hartree Potential", &
1374 : particles=particles, zeff=zcharge, &
1375 24 : stride=section_get_ivals(cube_section, "STRIDE"), mpi_io=mpi_io)
1376 24 : CALL cp_print_key_finished_output(unit_nr, logger, cube_section, '', mpi_io=mpi_io)
1377 24 : CALL auxbas_pw_pool%give_back_pw(vhartree)
1378 : END BLOCK
1379 : END IF
1380 48 : IF (my_efield) THEN
1381 : BLOCK
1382 : TYPE(pw_c1d_gs_type) :: vhartree
1383 24 : CALL auxbas_pw_pool%create_pw(pw=vhartree)
1384 24 : udvol = 1.0_dp/rho_tot_rspace%pw_grid%dvol
1385 96 : DO id = 1, 3
1386 72 : CALL pw_transfer(rho_tot_gspace, vhartree)
1387 72 : nd = 0
1388 72 : nd(id) = 1
1389 72 : CALL pw_derive(vhartree, nd)
1390 72 : CALL pw_transfer(vhartree, rho_tot_rspace)
1391 72 : CALL pw_scale(rho_tot_rspace, udvol)
1392 :
1393 72 : filename = "EFIELD_"//cdir(id)
1394 72 : mpi_io = .TRUE.
1395 : unit_nr = cp_print_key_unit_nr(logger, cube_section, '', &
1396 : extension=".cube", middle_name=TRIM(filename), file_position=my_pos_cube, &
1397 72 : log_filename=.FALSE., mpi_io=mpi_io, fout=mpi_filename)
1398 72 : IF (iounit > 0) THEN
1399 36 : IF (.NOT. mpi_io) THEN
1400 0 : INQUIRE (UNIT=unit_nr, NAME=filename)
1401 : ELSE
1402 36 : filename = mpi_filename
1403 : END IF
1404 : WRITE (UNIT=iounit, FMT="(T2,A,/,T2,A79)") &
1405 36 : "The Efield is written in cube file format to the file:", ADJUSTR(TRIM(filename))
1406 : END IF
1407 : CALL cp_pw_to_cube(rho_tot_rspace, unit_nr, "EFIELD "//cdir(id), &
1408 : particles=particles, zeff=zcharge, &
1409 72 : stride=section_get_ivals(cube_section, "STRIDE"), mpi_io=mpi_io)
1410 96 : CALL cp_print_key_finished_output(unit_nr, logger, cube_section, '', mpi_io=mpi_io)
1411 : END DO
1412 24 : CALL auxbas_pw_pool%give_back_pw(vhartree)
1413 : END BLOCK
1414 : END IF
1415 48 : CALL auxbas_pw_pool%give_back_pw(rho_tot_gspace)
1416 : END BLOCK
1417 : END IF
1418 :
1419 74 : CALL auxbas_pw_pool%give_back_pw(rho_tot_rspace)
1420 74 : CALL auxbas_pw_pool%give_back_pw(rho_core)
1421 :
1422 296 : END SUBROUTINE print_density_cubes
1423 :
1424 : ! **************************************************************************************************
1425 : !> \brief ...
1426 : !> \param qs_env ...
1427 : !> \param zcharge ...
1428 : !> \param elf_section ...
1429 : ! **************************************************************************************************
1430 24 : SUBROUTINE print_elf(qs_env, zcharge, elf_section)
1431 :
1432 : TYPE(qs_environment_type), POINTER :: qs_env
1433 : REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: zcharge
1434 : TYPE(section_vals_type), POINTER :: elf_section
1435 :
1436 : CHARACTER(LEN=default_path_length) :: filename, mpi_filename, my_pos_cube, &
1437 : title
1438 : INTEGER :: iounit, ispin, unit_nr
1439 : LOGICAL :: append_cube, mpi_io
1440 : REAL(KIND=dp) :: rho_cutoff
1441 24 : REAL(KIND=dp), DIMENSION(:), POINTER :: tot_rho_r
1442 : TYPE(cp_logger_type), POINTER :: logger
1443 24 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao
1444 24 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp
1445 : TYPE(dft_control_type), POINTER :: dft_control
1446 : TYPE(particle_list_type), POINTER :: particles
1447 24 : TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g
1448 : TYPE(pw_env_type), POINTER :: pw_env
1449 24 : TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: pw_pools
1450 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1451 24 : TYPE(pw_r3d_rs_type), ALLOCATABLE, DIMENSION(:) :: elf_r
1452 24 : TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r
1453 : TYPE(qs_ks_env_type), POINTER :: ks_env
1454 : TYPE(qs_rho_type), POINTER :: rho
1455 : TYPE(qs_subsys_type), POINTER :: subsys
1456 :
1457 48 : logger => cp_get_default_logger()
1458 24 : iounit = cp_logger_get_default_io_unit(logger)
1459 :
1460 : ! we need to construct the density on a realspace grid
1461 24 : CALL get_qs_env(qs_env, dft_control=dft_control, ks_env=ks_env, rho=rho)
1462 24 : NULLIFY (rho_r, rho_g, tot_rho_r)
1463 : CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp, &
1464 24 : rho_r=rho_r, rho_g=rho_g, tot_rho_r=tot_rho_r)
1465 50 : DO ispin = 1, dft_control%nspins
1466 26 : rho_ao => rho_ao_kp(ispin, :)
1467 : CALL calculate_rho_elec(matrix_p_kp=rho_ao, &
1468 : rho=rho_r(ispin), &
1469 : rho_gspace=rho_g(ispin), &
1470 : total_rho=tot_rho_r(ispin), &
1471 50 : ks_env=ks_env)
1472 : END DO
1473 24 : CALL qs_rho_set(rho, rho_r_valid=.TRUE., rho_g_valid=.TRUE.)
1474 :
1475 24 : CALL get_qs_env(qs_env, subsys=subsys)
1476 24 : CALL qs_subsys_get(subsys, particles=particles)
1477 :
1478 98 : ALLOCATE (elf_r(dft_control%nspins))
1479 24 : CALL get_qs_env(qs_env=qs_env, pw_env=pw_env)
1480 24 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, pw_pools=pw_pools)
1481 50 : DO ispin = 1, dft_control%nspins
1482 26 : CALL auxbas_pw_pool%create_pw(elf_r(ispin))
1483 50 : CALL pw_zero(elf_r(ispin))
1484 : END DO
1485 :
1486 24 : IF (iounit > 0) THEN
1487 : WRITE (UNIT=iounit, FMT="(/,T2,A)") &
1488 12 : "ELF is computed on the real space grid -----"
1489 : END IF
1490 24 : rho_cutoff = section_get_rval(elf_section, "density_cutoff")
1491 24 : CALL qs_elf_calc(qs_env, elf_r, rho_cutoff)
1492 :
1493 : ! write ELF into cube file
1494 24 : append_cube = section_get_lval(elf_section, "APPEND")
1495 24 : my_pos_cube = "REWIND"
1496 24 : IF (append_cube) my_pos_cube = "APPEND"
1497 50 : DO ispin = 1, dft_control%nspins
1498 26 : WRITE (filename, '(a5,I1.1)') "ELF_S", ispin
1499 26 : WRITE (title, *) "ELF spin ", ispin
1500 26 : mpi_io = .TRUE.
1501 : unit_nr = cp_print_key_unit_nr(logger, elf_section, '', extension=".cube", &
1502 : middle_name=TRIM(filename), file_position=my_pos_cube, &
1503 26 : log_filename=.FALSE., mpi_io=mpi_io, fout=mpi_filename)
1504 26 : IF (iounit > 0) THEN
1505 13 : IF (.NOT. mpi_io) THEN
1506 0 : INQUIRE (UNIT=unit_nr, NAME=filename)
1507 : ELSE
1508 13 : filename = mpi_filename
1509 : END IF
1510 : WRITE (UNIT=iounit, FMT="(T2,A,/,T2,A79)") &
1511 13 : "ELF is written in cube file format to the file:", ADJUSTR(TRIM(filename))
1512 : END IF
1513 :
1514 : CALL cp_pw_to_cube(elf_r(ispin), unit_nr, title, particles=particles, zeff=zcharge, &
1515 26 : stride=section_get_ivals(elf_section, "STRIDE"), mpi_io=mpi_io)
1516 26 : CALL cp_print_key_finished_output(unit_nr, logger, elf_section, '', mpi_io=mpi_io)
1517 :
1518 50 : CALL auxbas_pw_pool%give_back_pw(elf_r(ispin))
1519 : END DO
1520 :
1521 24 : DEALLOCATE (elf_r)
1522 :
1523 24 : END SUBROUTINE print_elf
1524 : ! **************************************************************************************************
1525 : !> \brief ...
1526 : !> \param qs_env ...
1527 : !> \param zcharge ...
1528 : !> \param cube_section ...
1529 : ! **************************************************************************************************
1530 24 : SUBROUTINE print_mo_cubes(qs_env, zcharge, cube_section)
1531 :
1532 : TYPE(qs_environment_type), POINTER :: qs_env
1533 : REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: zcharge
1534 : TYPE(section_vals_type), POINTER :: cube_section
1535 :
1536 : CHARACTER(LEN=default_path_length) :: filename, my_pos_cube, title
1537 : INTEGER :: homo, i, ifirst, ilast, iounit, ir, &
1538 : ispin, ivector, n_rep, nhomo, nlist, &
1539 : nlumo, nmo, shomo, unit_nr
1540 24 : INTEGER, DIMENSION(:), POINTER :: list, list_index
1541 : LOGICAL :: append_cube, mpi_io, write_cube
1542 : REAL(KIND=dp) :: homo_lumo(2, 2)
1543 24 : REAL(KIND=dp), DIMENSION(:), POINTER :: mo_eigenvalues
1544 24 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1545 : TYPE(cell_type), POINTER :: cell
1546 : TYPE(cp_fm_type), POINTER :: mo_coeff
1547 : TYPE(cp_logger_type), POINTER :: logger
1548 24 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_rmpv, mo_derivs
1549 : TYPE(dft_control_type), POINTER :: dft_control
1550 24 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
1551 : TYPE(particle_list_type), POINTER :: particles
1552 24 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1553 : TYPE(pw_c1d_gs_type) :: wf_g
1554 : TYPE(pw_env_type), POINTER :: pw_env
1555 24 : TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: pw_pools
1556 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1557 : TYPE(pw_r3d_rs_type) :: wf_r
1558 24 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1559 : TYPE(qs_subsys_type), POINTER :: subsys
1560 : TYPE(scf_control_type), POINTER :: scf_control
1561 :
1562 48 : logger => cp_get_default_logger()
1563 24 : iounit = cp_logger_get_default_io_unit(logger)
1564 :
1565 24 : CALL get_qs_env(qs_env, mos=mos, matrix_ks=ks_rmpv, scf_control=scf_control)
1566 24 : CALL get_qs_env(qs_env, dft_control=dft_control, mo_derivs=mo_derivs)
1567 24 : CALL make_mo_eig(mos, dft_control%nspins, ks_rmpv, scf_control, mo_derivs)
1568 24 : NULLIFY (mo_eigenvalues)
1569 24 : homo = 0
1570 50 : DO ispin = 1, dft_control%nspins
1571 26 : CALL get_mo_set(mo_set=mos(ispin), eigenvalues=mo_eigenvalues, homo=shomo)
1572 26 : homo_lumo(ispin, 1) = mo_eigenvalues(shomo)
1573 50 : homo = MAX(homo, shomo)
1574 : END DO
1575 24 : write_cube = section_get_lval(cube_section, "WRITE_CUBE")
1576 24 : nlumo = section_get_ival(cube_section, "NLUMO")
1577 24 : nhomo = section_get_ival(cube_section, "NHOMO")
1578 24 : NULLIFY (list_index)
1579 24 : CALL section_vals_val_get(cube_section, "HOMO_LIST", n_rep_val=n_rep)
1580 24 : IF (n_rep > 0) THEN
1581 2 : nlist = 0
1582 4 : DO ir = 1, n_rep
1583 2 : NULLIFY (list)
1584 2 : CALL section_vals_val_get(cube_section, "HOMO_LIST", i_rep_val=ir, i_vals=list)
1585 4 : IF (ASSOCIATED(list)) THEN
1586 2 : CALL reallocate(list_index, 1, nlist + SIZE(list))
1587 14 : DO i = 1, SIZE(list)
1588 14 : list_index(i + nlist) = list(i)
1589 : END DO
1590 2 : nlist = nlist + SIZE(list)
1591 : END IF
1592 : END DO
1593 14 : nhomo = MAXVAL(list_index)
1594 : ELSE
1595 22 : IF (nhomo == -1) nhomo = homo
1596 22 : nlist = homo - MAX(1, homo - nhomo + 1) + 1
1597 66 : ALLOCATE (list_index(nlist))
1598 44 : DO i = 1, nlist
1599 44 : list_index(i) = MAX(1, homo - nhomo + 1) + i - 1
1600 : END DO
1601 : END IF
1602 :
1603 24 : CALL get_qs_env(qs_env=qs_env, pw_env=pw_env)
1604 24 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, pw_pools=pw_pools)
1605 24 : CALL auxbas_pw_pool%create_pw(wf_r)
1606 24 : CALL auxbas_pw_pool%create_pw(wf_g)
1607 :
1608 24 : CALL get_qs_env(qs_env, subsys=subsys)
1609 24 : CALL qs_subsys_get(subsys, particles=particles)
1610 :
1611 24 : append_cube = section_get_lval(cube_section, "APPEND")
1612 24 : my_pos_cube = "REWIND"
1613 24 : IF (append_cube) THEN
1614 0 : my_pos_cube = "APPEND"
1615 : END IF
1616 :
1617 : CALL get_qs_env(qs_env=qs_env, &
1618 : atomic_kind_set=atomic_kind_set, &
1619 : qs_kind_set=qs_kind_set, &
1620 : cell=cell, &
1621 24 : particle_set=particle_set)
1622 :
1623 24 : IF (nhomo >= 0) THEN
1624 50 : DO ispin = 1, dft_control%nspins
1625 : ! Prints the cube files of OCCUPIED ORBITALS
1626 : CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, &
1627 26 : eigenvalues=mo_eigenvalues, homo=homo, nmo=nmo)
1628 50 : IF (write_cube) THEN
1629 72 : DO i = 1, nlist
1630 46 : ivector = list_index(i)
1631 46 : IF (ivector > homo) CYCLE
1632 : CALL calculate_wavefunction(mo_coeff, ivector, wf_r, wf_g, atomic_kind_set, qs_kind_set, &
1633 46 : cell, dft_control, particle_set, pw_env)
1634 46 : WRITE (filename, '(a4,I5.5,a1,I1.1)') "WFN_", ivector, "_", ispin
1635 46 : mpi_io = .TRUE.
1636 : unit_nr = cp_print_key_unit_nr(logger, cube_section, '', extension=".cube", &
1637 : middle_name=TRIM(filename), file_position=my_pos_cube, &
1638 46 : log_filename=.FALSE., mpi_io=mpi_io)
1639 46 : WRITE (title, *) "WAVEFUNCTION ", ivector, " spin ", ispin, " i.e. HOMO - ", ivector - homo
1640 : CALL cp_pw_to_cube(wf_r, unit_nr, title, particles=particles, zeff=zcharge, &
1641 46 : stride=section_get_ivals(cube_section, "STRIDE"), mpi_io=mpi_io)
1642 72 : CALL cp_print_key_finished_output(unit_nr, logger, cube_section, '', mpi_io=mpi_io)
1643 : END DO
1644 : END IF
1645 : END DO
1646 : END IF
1647 :
1648 24 : IF (nlumo /= 0) THEN
1649 6 : DO ispin = 1, dft_control%nspins
1650 : ! Prints the cube files of UNOCCUPIED ORBITALS
1651 : CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, &
1652 4 : eigenvalues=mo_eigenvalues, homo=homo, nmo=nmo)
1653 6 : IF (write_cube) THEN
1654 4 : ifirst = homo + 1
1655 4 : IF (nlumo == -1) THEN
1656 0 : ilast = nmo
1657 : ELSE
1658 4 : ilast = ifirst + nlumo - 1
1659 4 : ilast = MIN(nmo, ilast)
1660 : END IF
1661 12 : DO ivector = ifirst, ilast
1662 : CALL calculate_wavefunction(mo_coeff, ivector, wf_r, wf_g, atomic_kind_set, &
1663 8 : qs_kind_set, cell, dft_control, particle_set, pw_env)
1664 8 : WRITE (filename, '(a4,I5.5,a1,I1.1)') "WFN_", ivector, "_", ispin
1665 8 : mpi_io = .TRUE.
1666 : unit_nr = cp_print_key_unit_nr(logger, cube_section, '', extension=".cube", &
1667 : middle_name=TRIM(filename), file_position=my_pos_cube, &
1668 8 : log_filename=.FALSE., mpi_io=mpi_io)
1669 8 : WRITE (title, *) "WAVEFUNCTION ", ivector, " spin ", ispin, " i.e. LUMO + ", ivector - ifirst
1670 : CALL cp_pw_to_cube(wf_r, unit_nr, title, particles=particles, zeff=zcharge, &
1671 8 : stride=section_get_ivals(cube_section, "STRIDE"), mpi_io=mpi_io)
1672 12 : CALL cp_print_key_finished_output(unit_nr, logger, cube_section, '', mpi_io=mpi_io)
1673 : END DO
1674 : END IF
1675 : END DO
1676 : END IF
1677 :
1678 24 : CALL auxbas_pw_pool%give_back_pw(wf_g)
1679 24 : CALL auxbas_pw_pool%give_back_pw(wf_r)
1680 24 : IF (ASSOCIATED(list_index)) DEALLOCATE (list_index)
1681 :
1682 24 : END SUBROUTINE print_mo_cubes
1683 :
1684 : ! **************************************************************************************************
1685 :
1686 : END MODULE qs_scf_post_tb
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