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qs_scf_post_tb.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Does all kind of post scf calculations for 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! **************************************************************************************************
15MODULE 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
158CONTAINS
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 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 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: mcharge, zcharge
186 REAL(kind=dp), DIMENSION(2, 2) :: homo_lumo
187 REAL(kind=dp), DIMENSION(:), POINTER :: echarge, mo_eigenvalues
188 REAL(kind=dp), DIMENSION(:, :), POINTER :: charges
189 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
190 TYPE(cell_type), POINTER :: cell
191 TYPE(cp_1d_r_p_type), DIMENSION(:), POINTER :: unoccupied_evals_stm
192 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 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_rmpv, mo_derivs
196 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 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
200 TYPE(mp_para_env_type), POINTER :: para_env
201 TYPE(particle_list_type), POINTER :: particles
202 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
203 TYPE(qs_dftb_atom_type), POINTER :: dftb_kind
204 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 CALL timeset(routinen, handle)
215
216 logger => cp_get_default_logger()
217
218 gfn0 = .false.
219 vdip = .false.
220 CALL get_qs_env(qs_env, dft_control=dft_control)
221 SELECT CASE (trim(tb_type))
222 CASE ("DFTB")
223 CASE ("xTB")
224 gfn_type = dft_control%qs_control%xtb_control%gfn_type
225 gfn0 = (gfn_type == 0)
226 vdip = dft_control%qs_control%xtb_control%var_dipole
227 CASE DEFAULT
228 cpabort("unknown TB type")
229 END SELECT
230
231 cpassert(ASSOCIATED(qs_env))
232 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 particle_set=particle_set, do_kpoints=do_kpoints, matrix_s_kp=matrix_s)
236 nspins = dft_control%nspins
237 CALL qs_rho_get(rho, rho_ao_kp=matrix_p)
238 ! Mulliken charges
239 ALLOCATE (charges(natom, nspins), mcharge(natom))
240 !
241 CALL mulliken_charges(matrix_p, matrix_s, para_env, charges)
242 !
243 ALLOCATE (zcharge(natom))
244 nkind = SIZE(atomic_kind_set)
245 DO ikind = 1, nkind
246 CALL get_atomic_kind(atomic_kind_set(ikind), natom=nat)
247 SELECT CASE (trim(tb_type))
248 CASE ("DFTB")
249 CALL get_qs_kind(qs_kind_set(ikind), dftb_parameter=dftb_kind)
250 CALL get_dftb_atom_param(dftb_kind, zeff=zeff)
251 CASE ("xTB")
252 CALL get_qs_kind(qs_kind_set(ikind), xtb_parameter=xtb_kind)
253 CALL get_xtb_atom_param(xtb_kind, zeff=zeff)
254 CASE DEFAULT
255 cpabort("unknown TB type")
256 END SELECT
257 DO iatom = 1, nat
258 iat = atomic_kind_set(ikind)%atom_list(iatom)
259 mcharge(iat) = zeff - sum(charges(iat, 1:nspins))
260 zcharge(iat) = zeff
261 END DO
262 END DO
263
264 dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
265 print_section => section_vals_get_subs_vals(dft_section, "PRINT")
266
267 ! Mulliken
268 print_key => section_vals_get_subs_vals(print_section, "MULLIKEN")
269 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 extension=".mulliken", log_filename=.false.)
272 IF (unit_nr > 0) THEN
273 WRITE (unit=unit_nr, fmt="(/,/,T2,A)") "MULLIKEN POPULATION ANALYSIS"
274 IF (nspins == 1) THEN
275 WRITE (unit=unit_nr, fmt="(/,T2,A,T70,A)") &
276 " # Atom Element Kind Atomic population", " Net charge"
277 DO ikind = 1, nkind
278 CALL get_atomic_kind(atomic_kind_set(ikind), natom=nat)
279 aname = ""
280 SELECT CASE (tb_type)
281 CASE ("DFTB")
282 CALL get_qs_kind(qs_kind_set(ikind), dftb_parameter=dftb_kind)
283 CALL get_dftb_atom_param(dftb_kind, name=aname)
284 CASE ("xTB")
285 CALL get_qs_kind(qs_kind_set(ikind), xtb_parameter=xtb_kind)
286 CALL get_xtb_atom_param(xtb_kind, symbol=aname)
287 CASE DEFAULT
288 cpabort("unknown TB type")
289 END SELECT
290 ana = adjustr(trim(adjustl(aname)))
291 DO iatom = 1, nat
292 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 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 "# Total charge", sum(charges(:, 1)), sum(mcharge(:))
301 ELSE
302 WRITE (unit=unit_nr, fmt="(/,T2,A)") &
303 "# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment"
304 DO ikind = 1, nkind
305 CALL get_atomic_kind(atomic_kind_set(ikind), natom=nat)
306 aname = ""
307 SELECT CASE (tb_type)
308 CASE ("DFTB")
309 CALL get_qs_kind(qs_kind_set(ikind), dftb_parameter=dftb_kind)
310 CALL get_dftb_atom_param(dftb_kind, name=aname)
311 CASE ("xTB")
312 CALL get_qs_kind(qs_kind_set(ikind), xtb_parameter=xtb_kind)
313 CALL get_xtb_atom_param(xtb_kind, symbol=aname)
314 CASE DEFAULT
315 cpabort("unknown TB type")
316 END SELECT
317 ana = adjustr(trim(adjustl(aname)))
318 DO iatom = 1, nat
319 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 iat, adjustl(ana), ikind, charges(iat, 1:2), mcharge(iat), &
323 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 "# Total charge and spin", sum(charges(:, 1)), sum(charges(:, 2)), sum(mcharge(:))
329 END IF
330 CALL m_flush(unit_nr)
331 END IF
332 CALL cp_print_key_finished_output(unit_nr, logger, print_key)
333 END IF
334
335 ! Compute the Lowdin charges
336 print_key => section_vals_get_subs_vals(print_section, "LOWDIN")
337 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
338 SELECT CASE (tb_type)
339 CASE ("DFTB")
340 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 log_filename=.false.)
344 print_level = 1
345 CALL section_vals_val_get(print_key, "PRINT_GOP", l_val=print_it)
346 IF (print_it) print_level = 2
347 CALL section_vals_val_get(print_key, "PRINT_ALL", l_val=print_it)
348 IF (print_it) print_level = 3
349 IF (do_kpoints) THEN
350 cpwarn("Lowdin charges not implemented for k-point calculations!")
351 ELSE
352 CALL lowdin_population_analysis(qs_env, unit_nr, print_level)
353 END IF
354 CALL cp_print_key_finished_output(unit_nr, logger, print_section, "LOWDIN")
355 CASE DEFAULT
356 cpabort("unknown TB type")
357 END SELECT
358 END IF
359
360 ! EEQ Charges
361 print_key => section_vals_get_subs_vals(print_section, "EEQ_CHARGES")
362 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 extension=".eeq", log_filename=.false.)
365 CALL eeq_print(qs_env, unit_nr, print_level, ext=gfn0)
366 CALL cp_print_key_finished_output(unit_nr, logger, print_key)
367 END IF
368
369 ! Hirshfeld
370 print_key => section_vals_get_subs_vals(print_section, "HIRSHFELD")
371 CALL section_vals_get(print_key, explicit=explicit)
372 IF (explicit) THEN
373 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
374 cpwarn("Hirshfeld charges not available for TB methods.")
375 END IF
376 END IF
377
378 ! MAO
379 print_key => section_vals_get_subs_vals(print_section, "MAO_ANALYSIS")
380 CALL section_vals_get(print_key, explicit=explicit)
381 IF (explicit) THEN
382 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
383 cpwarn("MAO analysis not available for TB methods.")
384 END IF
385 END IF
386
387 ! ED
388 print_key => section_vals_get_subs_vals(print_section, "ENERGY_DECOMPOSITION_ANALYSIS")
389 CALL section_vals_get(print_key, explicit=explicit)
390 IF (explicit) THEN
391 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
392 cpwarn("ED analysis not available for TB methods.")
393 END IF
394 END IF
395
396 ! Dipole Moments
397 print_key => section_vals_get_subs_vals(print_section, "MOMENTS")
398 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 extension=".data", middle_name="tb_dipole", log_filename=.false.)
401 moments_section => section_vals_get_subs_vals(print_section, "MOMENTS")
402 IF (gfn0) THEN
403 NULLIFY (echarge)
404 CALL get_qs_env(qs_env, eeq=echarge)
405 cpassert(ASSOCIATED(echarge))
406 IF (vdip) THEN
407 CALL build_xtb_qresp(qs_env, mcharge)
408 mcharge(1:natom) = echarge(1:natom) - mcharge(1:natom)
409 END IF
410 CALL tb_dipole(qs_env, moments_section, unit_nr, mcharge)
411 ELSE
412 CALL tb_dipole(qs_env, moments_section, unit_nr, mcharge)
413 END IF
414 CALL cp_print_key_finished_output(unit_nr, logger, print_key)
415 END IF
416
417 DEALLOCATE (charges, mcharge)
418
419 ! MO
420 IF (.NOT. no_mos) THEN
421 print_key => section_vals_get_subs_vals(print_section, "MO")
422 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
423 CALL qs_scf_write_mos(qs_env, scf_env, final_mos=.true.)
424 IF (.NOT. do_kpoints) THEN
425 SELECT CASE (tb_type)
426 CASE ("DFTB")
427 CASE ("xTB")
428 sprint_section => section_vals_get_subs_vals(dft_section, "PRINT%MO_MOLDEN")
429 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 qs_env=qs_env, calc_energies=.true.)
432 CASE DEFAULT
433 cpabort("Unknown TB type")
434 END SELECT
435 END IF
436 END IF
437 END IF
438
439 ! Wavefunction mixing
440 IF (.NOT. no_mos) THEN
441 wfn_mix_section => section_vals_get_subs_vals(dft_section, "PRINT%WFN_MIX")
442 CALL section_vals_get(wfn_mix_section, explicit=explicit)
443 IF (explicit .AND. .NOT. qs_env%run_rtp) CALL wfn_mix_tb(qs_env, dft_section, scf_env)
444 END IF
445
446 IF (.NOT. no_mos) THEN
447 print_key => section_vals_get_subs_vals(print_section, "DOS")
448 do_dos = btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)
449 CALL get_dos_pdos_flags(print_key, do_dos, do_projected_dos, do_pdos, do_pdos_raw)
450 IF (do_dos) THEN
451 IF (do_kpoints) THEN
452 CALL calculate_dos_kp(qs_env, dft_section)
453 ELSE
454 CALL get_qs_env(qs_env, mos=mos)
455 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 IF (do_projected_dos) THEN
461 IF (do_kpoints) THEN
462 CALL calculate_projected_dos_kp(qs_env, dft_section, pdos_print_key="PRINT%DOS", &
463 write_pdos=do_pdos, write_pdos_raw=do_pdos_raw)
464 ELSE
465 CALL get_qs_env(qs_env, mos=mos, matrix_ks=ks_rmpv)
466 DO ispin = 1, dft_control%nspins
467 IF (scf_env%method == ot_method_nr) THEN
468 CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, &
469 eigenvalues=mo_eigenvalues)
470 IF (ASSOCIATED(qs_env%mo_derivs)) THEN
471 mo_coeff_deriv => qs_env%mo_derivs(ispin)%matrix
472 ELSE
473 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 co_rotate_dbcsr=mo_coeff_deriv)
478 CALL set_mo_occupation(mo_set=mos(ispin))
479 END IF
480 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 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 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 rebuild = .false.
499 CASE ("xTB")
500 do_cube = .true.
501 rebuild = .true.
502 CASE DEFAULT
503 cpabort("unknown TB type")
504 END SELECT
505
506 ! Energy Windows for LS code
507 print_key => section_vals_get_subs_vals(print_section, "ENERGY_WINDOWS")
508 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
509 IF (do_cube) THEN
510 IF (do_kpoints) THEN
511 cpwarn("Energy Windows not implemented for k-points.")
512 ELSE
513 IF (rebuild) THEN
514 CALL rebuild_pw_env(qs_env)
515 rebuild = .false.
516 END IF
517 CALL energy_windows(qs_env)
518 END IF
519 ELSE
520 cpwarn("Energy Windows not implemented for TB methods.")
521 END IF
522 END IF
523
524 ! DENSITY CUBE FILE
525 print_key => section_vals_get_subs_vals(print_section, "E_DENSITY_CUBE")
526 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
527 IF (do_cube) THEN
528 IF (rebuild) THEN
529 CALL rebuild_pw_env(qs_env)
530 rebuild = .false.
531 END IF
532 CALL print_e_density(qs_env, zcharge, print_key)
533 ELSE
534 cpwarn("Electronic density cube file not implemented for TB methods.")
535 END IF
536 END IF
537
538 ! TOTAL DENSITY CUBE FILE
539 print_key => section_vals_get_subs_vals(print_section, "TOT_DENSITY_CUBE")
540 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
541 IF (do_cube) THEN
542 IF (rebuild) THEN
543 CALL rebuild_pw_env(qs_env)
544 rebuild = .false.
545 END IF
546 CALL print_density_cubes(qs_env, zcharge, print_key, total_density=.true.)
547 ELSE
548 cpwarn("Total density cube file not implemented for TB methods.")
549 END IF
550 END IF
551
552 ! V_Hartree CUBE FILE
553 print_key => section_vals_get_subs_vals(print_section, "V_HARTREE_CUBE")
554 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
555 IF (do_cube) THEN
556 IF (rebuild) THEN
557 CALL rebuild_pw_env(qs_env)
558 rebuild = .false.
559 END IF
560 CALL print_density_cubes(qs_env, zcharge, print_key, v_hartree=.true.)
561 ELSE
562 cpwarn("Hartree potential cube file not implemented for TB methods.")
563 END IF
564 END IF
565
566 ! EFIELD CUBE FILE
567 print_key => section_vals_get_subs_vals(print_section, "EFIELD_CUBE")
568 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
569 IF (do_cube) THEN
570 IF (rebuild) THEN
571 CALL rebuild_pw_env(qs_env)
572 rebuild = .false.
573 END IF
574 CALL print_density_cubes(qs_env, zcharge, print_key, efield=.true.)
575 ELSE
576 cpwarn("Efield cube file not implemented for TB methods.")
577 END IF
578 END IF
579
580 ! ELF
581 print_key => section_vals_get_subs_vals(print_section, "ELF_CUBE")
582 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
583 IF (do_cube) THEN
584 IF (rebuild) THEN
585 CALL rebuild_pw_env(qs_env)
586 rebuild = .false.
587 END IF
588 CALL print_elf(qs_env, zcharge, print_key)
589 ELSE
590 cpwarn("ELF not implemented for TB methods.")
591 END IF
592 END IF
593
594 ! MO CUBES
595 IF (.NOT. no_mos) THEN
596 print_key => section_vals_get_subs_vals(print_section, "MO_CUBES")
597 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
598 IF (do_cube) THEN
599 IF (rebuild) THEN
600 CALL rebuild_pw_env(qs_env)
601 rebuild = .false.
602 END IF
603 CALL print_mo_cubes(qs_env, zcharge, print_key)
604 ELSE
605 cpwarn("Printing of MO cube files not implemented for TB methods.")
606 END IF
607 END IF
608 END IF
609
610 ! STM
611 IF (.NOT. no_mos) THEN
612 print_key => section_vals_get_subs_vals(print_section, "STM")
613 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
614 IF (do_cube) THEN
615 IF (rebuild) THEN
616 CALL rebuild_pw_env(qs_env)
617 rebuild = .false.
618 END IF
619 IF (do_kpoints) THEN
620 cpwarn("STM not implemented for k-point calculations!")
621 ELSE
622 nlumo_stm = section_get_ival(print_key, "NLUMO")
623 cpassert(.NOT. dft_control%restricted)
624 CALL get_qs_env(qs_env, mos=mos, mo_derivs=mo_derivs, &
625 scf_control=scf_control, matrix_ks=ks_rmpv)
626 CALL make_mo_eig(mos, dft_control%nspins, ks_rmpv, scf_control, mo_derivs)
627 DO ispin = 1, dft_control%nspins
628 CALL get_mo_set(mo_set=mos(ispin), eigenvalues=mo_eigenvalues, homo=homo)
629 homo_lumo(ispin, 1) = mo_eigenvalues(homo)
630 END DO
631 has_homo = .true.
632 NULLIFY (unoccupied_orbs_stm, unoccupied_evals_stm)
633 IF (nlumo_stm > 0) THEN
634 ALLOCATE (unoccupied_orbs_stm(dft_control%nspins))
635 ALLOCATE (unoccupied_evals_stm(dft_control%nspins))
636 CALL make_lumo_tb(qs_env, scf_env, unoccupied_orbs_stm, unoccupied_evals_stm, &
637 nlumo_stm, nlumos)
638 END IF
639
640 CALL get_qs_env(qs_env, subsys=subsys)
641 CALL qs_subsys_get(subsys, particles=particles)
642 CALL th_stm_image(qs_env, print_key, particles, unoccupied_orbs_stm, &
643 unoccupied_evals_stm)
644
645 IF (nlumo_stm > 0) THEN
646 DO ispin = 1, dft_control%nspins
647 DEALLOCATE (unoccupied_evals_stm(ispin)%array)
648 END DO
649 DEALLOCATE (unoccupied_evals_stm)
650 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 CALL get_qs_env(qs_env, matrix_ks_kp=matrix_ks)
659 CALL section_vals_val_get(print_section, "AO_MATRICES%OMIT_HEADERS", l_val=omit_headers)
660 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 extension=".Log")
664 CALL section_vals_val_get(print_section, "AO_MATRICES%NDIGITS", i_val=after)
665 after = min(max(after, 1), 16)
666 DO ispin = 1, dft_control%nspins
667 DO img = 1, SIZE(matrix_p, 2)
668 CALL cp_dbcsr_write_sparse_matrix(matrix_p(ispin, img)%matrix, 4, after, qs_env, &
669 para_env, output_unit=iw, omit_headers=omit_headers)
670 END DO
671 END DO
672 CALL cp_print_key_finished_output(iw, logger, print_section, "AO_MATRICES/DENSITY")
673 END IF
674
675 ! The xTB matrix itself
676 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 extension=".Log")
680 CALL section_vals_val_get(print_section, "AO_MATRICES%NDIGITS", i_val=after)
681 after = min(max(after, 1), 16)
682 DO ispin = 1, dft_control%nspins
683 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 output_unit=iw, omit_headers=omit_headers)
686 END DO
687 END DO
688 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 print_key => section_vals_get_subs_vals(print_section, "V_XC_CUBE")
695 CALL section_vals_get(print_key, explicit=explicit)
696 IF (explicit) THEN
697 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
698 cpwarn("XC potential cube file not available for TB methods.")
699 END IF
700 END IF
701
702 ! Electric field gradients
703 print_key => section_vals_get_subs_vals(print_section, "ELECTRIC_FIELD_GRADIENT")
704 CALL section_vals_get(print_key, explicit=explicit)
705 IF (explicit) THEN
706 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
707 cpwarn("Electric field gradient not implemented for TB methods.")
708 END IF
709 END IF
710
711 ! KINETIC ENERGY
712 print_key => section_vals_get_subs_vals(print_section, "KINETIC_ENERGY")
713 CALL section_vals_get(print_key, explicit=explicit)
714 IF (explicit) THEN
715 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
716 cpwarn("Kinetic energy not available for TB methods.")
717 END IF
718 END IF
719
720 ! Xray diffraction spectrum
721 print_key => section_vals_get_subs_vals(print_section, "XRAY_DIFFRACTION_SPECTRUM")
722 CALL section_vals_get(print_key, explicit=explicit)
723 IF (explicit) THEN
724 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
725 cpwarn("Xray diffraction spectrum not implemented for TB methods.")
726 END IF
727 END IF
728
729 ! EPR Hyperfine Coupling
730 print_key => section_vals_get_subs_vals(print_section, "HYPERFINE_COUPLING_TENSOR")
731 CALL section_vals_get(print_key, explicit=explicit)
732 IF (explicit) THEN
733 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
734 cpwarn("Hyperfine Coupling not implemented for TB methods.")
735 END IF
736 END IF
737
738 ! PLUS_U
739 print_key => section_vals_get_subs_vals(print_section, "PLUS_U")
740 CALL section_vals_get(print_key, explicit=explicit)
741 IF (explicit) THEN
742 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
743 cpwarn("DFT+U method not implemented for TB methods.")
744 END IF
745 END IF
746
747 CALL write_ks_matrix_csr(qs_env, qs_env%input)
748 CALL write_s_matrix_csr(qs_env, qs_env%input)
749 CALL write_hcore_matrix_csr(qs_env, qs_env%input)
750 CALL write_p_matrix_csr(qs_env, qs_env%input)
751
752 DEALLOCATE (zcharge)
753
754 CALL timestop(handle)
755
756 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 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 REAL(kind=dp), DIMENSION(:), POINTER :: ref_point
780 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
781 TYPE(cell_type), POINTER :: cell
782 TYPE(cp_result_type), POINTER :: results
783 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
784
785 NULLIFY (atomic_kind_set, cell, results)
786 CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set, &
787 particle_set=particle_set, cell=cell, results=results)
788
789 ! Reference point
790 reference = section_get_ival(input, keyword_name="REFERENCE")
791 NULLIFY (ref_point)
792 description = '[DIPOLE]'
793 CALL section_vals_val_get(input, "REF_POINT", r_vals=ref_point)
794 CALL section_vals_val_get(input, "PERIODIC", l_val=do_berry)
795
796 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 dipole_deriv = 0.0_dp
800 dipole = 0.0_dp
801 IF (do_berry) THEN
802 dipole_type = "periodic (Berry phase)"
803 rcc = pbc(rcc, cell)
804 charge_tot = 0._dp
805 charge_tot = sum(charges)
806 ria = twopi*matmul(cell%h_inv, rcc)
807 zphase = cmplx(cos(ria), sin(ria), dp)**charge_tot
808
809 dria = twopi*matmul(cell%h_inv, drcc)
810 dzphase = charge_tot*cmplx(-sin(ria), cos(ria), dp)**(charge_tot - 1.0_dp)*dria
811
812 ggamma = z_one
813 dggamma = z_zero
814 DO ikind = 1, SIZE(atomic_kind_set)
815 CALL get_atomic_kind(atomic_kind_set(ikind), natom=nat)
816 DO i = 1, nat
817 iat = atomic_kind_set(ikind)%atom_list(i)
818 ria = particle_set(iat)%r(:)
819 ria = pbc(ria, cell)
820 via = particle_set(iat)%v(:)
821 q = charges(iat)
822 DO j = 1, 3
823 gvec = twopi*cell%h_inv(j, :)
824 theta = sum(ria(:)*gvec(:))
825 dtheta = sum(via(:)*gvec(:))
826 zeta = cmplx(cos(theta), sin(theta), kind=dp)**(-q)
827 dzeta = -q*cmplx(-sin(theta), cos(theta), kind=dp)**(-q - 1.0_dp)*dtheta
828 dggamma(j) = dggamma(j)*zeta + ggamma(j)*dzeta
829 ggamma(j) = ggamma(j)*zeta
830 END DO
831 END DO
832 END DO
833 dggamma = dggamma*zphase + ggamma*dzphase
834 ggamma = ggamma*zphase
835 IF (all(real(ggamma, kind=dp) /= 0.0_dp)) THEN
836 tmp = aimag(ggamma)/real(ggamma, kind=dp)
837 ci = -atan(tmp)
838 dci = -(1.0_dp/(1.0_dp + tmp**2))* &
839 (aimag(dggamma)*real(ggamma, kind=dp) - aimag(ggamma)*real(dggamma, kind=dp))/(real(ggamma, kind=dp))**2
840 dipole = matmul(cell%hmat, ci)/twopi
841 dipole_deriv = matmul(cell%hmat, dci)/twopi
842 END IF
843 ELSE
844 dipole_type = "non-periodic"
845 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 ria = particle_set(i)%r(:)
848 q = charges(i)
849 dipole = dipole + q*(ria - rcc)
850 dipole_deriv(:) = dipole_deriv(:) + q*(particle_set(i)%v(:) - drcc)
851 END DO
852 END IF
853 CALL cp_results_erase(results=results, description=description)
854 CALL put_results(results=results, description=description, &
855 values=dipole(1:3))
856 IF (unit_nr > 0) THEN
857 WRITE (unit_nr, '(/,T2,A,T31,A50)') &
858 'TB_DIPOLE| Dipole type', adjustr(trim(dipole_type))
859 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 'TB_DIPOLE| Moment [a.u.]', dipole(1:3)
862 WRITE (unit_nr, '(T2,A,T30,3(1X,F16.8))') &
863 'TB_DIPOLE| Moment [Debye]', dipole(1:3)*debye
864 WRITE (unit_nr, '(T2,A,T30,3(1X,F16.8))') &
865 'TB_DIPOLE| Derivative [a.u.]', dipole_deriv(1:3)
866 END IF
867
868 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 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 REAL(dp), DIMENSION(:), POINTER :: mo_eigenvalues
887 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 TYPE(cp_fm_type), DIMENSION(:), POINTER :: lumos
891 TYPE(cp_fm_type), POINTER :: mo_coeff
892 TYPE(cp_logger_type), POINTER :: logger
893 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s
894 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
895 TYPE(mp_para_env_type), POINTER :: para_env
896 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
897 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
898 TYPE(section_vals_type), POINTER :: wfn_mix_section
899
900 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 qs_kind_set=qs_kind_set, mos=mos, para_env=para_env)
904
905 wfn_mix_section => section_vals_get_subs_vals(dft_section, "PRINT%WFN_MIX")
906
907 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 template_fmstruct=mo_coeff%matrix_struct)
911 CALL cp_fm_create(s_tmp, matrix_struct=ao_ao_fmstruct)
912 CALL cp_fm_create(ks_tmp, matrix_struct=ao_ao_fmstruct)
913 CALL cp_fm_create(mo_tmp, matrix_struct=ao_ao_fmstruct)
914 CALL cp_fm_create(work, matrix_struct=ao_ao_fmstruct)
915 ALLOCATE (lumos(SIZE(mos)))
916
917 CALL copy_dbcsr_to_fm(matrix_s(1)%matrix, s_tmp)
918 CALL cp_fm_cholesky_decompose(s_tmp)
919
920 DO ispin = 1, SIZE(mos)
921 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 template_fmstruct=mo_coeff%matrix_struct)
924
925 CALL cp_fm_create(lumos(ispin), matrix_struct=ao_lumo_struct)
926 CALL copy_dbcsr_to_fm(matrix_ks(ispin)%matrix, ks_tmp)
927 CALL cp_fm_cholesky_reduce(ks_tmp, s_tmp)
928 CALL choose_eigv_solver(ks_tmp, work, mo_eigenvalues)
929 CALL cp_fm_cholesky_restore(work, nao, s_tmp, mo_tmp, "SOLVE")
930 CALL cp_fm_to_fm_submat(mo_tmp, mo_coeff, nao, nmo, 1, 1, 1, 1)
931 CALL cp_fm_to_fm_submat(mo_tmp, lumos(ispin), nao, nao - nmo, 1, nmo + 1, 1, 1)
932
933 CALL cp_fm_struct_release(ao_lumo_struct)
934 END DO
935
936 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 unoccupied_orbs=lumos, scf_env=scf_env, matrix_s=matrix_s)
939
940 CALL cp_fm_release(lumos)
941 CALL cp_fm_release(s_tmp)
942 CALL cp_fm_release(mo_tmp)
943 CALL cp_fm_release(ks_tmp)
944 CALL cp_fm_release(work)
945 CALL cp_fm_struct_release(ao_ao_fmstruct)
946
947 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 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 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_rmpv, matrix_s
973 TYPE(dft_control_type), POINTER :: dft_control
974 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 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 blacs_env=blacs_env)
988
989 logger => cp_get_default_logger()
990 iounit = cp_logger_get_default_io_unit(logger)
991
992 DO ispin = 1, dft_control%nspins
993 NULLIFY (unoccupied_evals(ispin)%array)
994 ! Always write eigenvalues
995 IF (iounit > 0) WRITE (iounit, *) " "
996 IF (iounit > 0) WRITE (iounit, *) " Lowest Eigenvalues of the unoccupied subspace spin ", ispin
997 IF (iounit > 0) WRITE (iounit, fmt='(1X,A)') "-----------------------------------------------------"
998 CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, homo=homo, nao=nao, nmo=nmo)
999 CALL cp_fm_get_info(mo_coeff, nrow_global=n)
1000 nlumos = max(1, min(nlumo, nao - nmo))
1001 IF (nlumo == -1) nlumos = nao - nmo
1002 ALLOCATE (unoccupied_evals(ispin)%array(nlumos))
1003 CALL cp_fm_struct_create(fm_struct_tmp, para_env=para_env, context=blacs_env, &
1004 nrow_global=n, ncol_global=nlumos)
1005 CALL cp_fm_create(unoccupied_orbs(ispin), fm_struct_tmp, name="lumos")
1006 CALL cp_fm_struct_release(fm_struct_tmp)
1007 CALL cp_fm_init_random(unoccupied_orbs(ispin), nlumos)
1008
1009 ! the full_all preconditioner makes not much sense for lumos search
1010 NULLIFY (local_preconditioner)
1011 IF (ASSOCIATED(scf_env%ot_preconditioner)) THEN
1012 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 IF (local_preconditioner%in_use == ot_precond_full_all) THEN
1015 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 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 ionode=iounit > 0)
1030
1031 END DO
1032
1033 END SUBROUTINE make_lumo_tb
1034
1035! **************************************************************************************************
1036!> \brief ...
1037!> \param qs_env ...
1038! **************************************************************************************************
1039 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 CALL get_qs_env(qs_env, ks_env=ks_env, dft_control=dft_control, pw_env=new_pw_env)
1052 IF (.NOT. ASSOCIATED(new_pw_env)) THEN
1053 CALL pw_env_create(new_pw_env)
1054 CALL set_ks_env(ks_env, pw_env=new_pw_env)
1055 CALL pw_env_release(new_pw_env)
1056 END IF
1057 CALL get_qs_env(qs_env, pw_env=new_pw_env, dft_control=dft_control, cell=cell)
1058
1059 new_pw_env%cell_hmat = cell%hmat
1060 CALL pw_env_rebuild(new_pw_env, qs_env=qs_env)
1061
1062 NULLIFY (task_list)
1063 CALL get_ks_env(ks_env, task_list=task_list)
1064 IF (.NOT. ASSOCIATED(task_list)) THEN
1065 CALL allocate_task_list(task_list)
1066 CALL set_ks_env(ks_env, task_list=task_list)
1067 END IF
1068 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 skip_load_balance_distributed=skip_load_balance_distributed)
1072 CALL get_qs_env(qs_env, rho=rho)
1073 CALL qs_rho_rebuild(rho, qs_env=qs_env, rebuild_ao=.false., rebuild_grids=.true.)
1074
1075 END SUBROUTINE rebuild_pw_env
1076
1077! **************************************************************************************************
1078!> \brief ...
1079!> \param qs_env ...
1080!> \param zcharge ...
1081!> \param cube_section ...
1082! **************************************************************************************************
1083 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 REAL(kind=dp), DIMENSION(:), POINTER :: tot_rho_r
1093 TYPE(cp_logger_type), POINTER :: logger
1094 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao
1095 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 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g
1099 TYPE(pw_env_type), POINTER :: pw_env
1100 TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: pw_pools
1101 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1102 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 CALL get_qs_env(qs_env, dft_control=dft_control)
1108
1109 append_cube = section_get_lval(cube_section, "APPEND")
1110 my_pos_cube = "REWIND"
1111 IF (append_cube) my_pos_cube = "APPEND"
1112
1113 logger => cp_get_default_logger()
1114 iounit = cp_logger_get_default_io_unit(logger)
1115
1116 ! we need to construct the density on a realspace grid
1117 CALL get_qs_env(qs_env, ks_env=ks_env, rho=rho)
1118 NULLIFY (rho_r, rho_g, tot_rho_r)
1119 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp, &
1120 rho_r=rho_r, rho_g=rho_g, tot_rho_r=tot_rho_r)
1121 DO ispin = 1, dft_control%nspins
1122 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 ks_env=ks_env)
1128 END DO
1129 CALL qs_rho_set(rho, rho_r_valid=.true., rho_g_valid=.true.)
1130
1131 CALL get_qs_env(qs_env, subsys=subsys)
1132 CALL qs_subsys_get(subsys, particles=particles)
1133
1134 IF (dft_control%nspins > 1) THEN
1135 IF (iounit > 0) THEN
1136 WRITE (unit=iounit, fmt="(/,T2,A,T51,2F15.6)") &
1137 "Integrated alpha and beta electronic density:", tot_rho_r(1:2)
1138 END IF
1139 CALL get_qs_env(qs_env=qs_env, pw_env=pw_env)
1140 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 CALL auxbas_pw_pool%create_pw(pw=rho_elec_rspace)
1144 CALL pw_copy(rho_r(1), rho_elec_rspace)
1145 CALL pw_axpy(rho_r(2), rho_elec_rspace)
1146 filename = "ELECTRON_DENSITY"
1147 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 fout=mpi_filename)
1152 IF (iounit > 0) THEN
1153 IF (.NOT. mpi_io) THEN
1154 INQUIRE (unit=unit_nr, name=filename)
1155 ELSE
1156 filename = mpi_filename
1157 END IF
1158 WRITE (unit=iounit, fmt="(T2,A,/,T2,A79)") &
1159 "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 mpi_io=mpi_io)
1164 CALL cp_print_key_finished_output(unit_nr, logger, cube_section, '', mpi_io=mpi_io)
1165 CALL pw_copy(rho_r(1), rho_elec_rspace)
1166 CALL pw_axpy(rho_r(2), rho_elec_rspace, alpha=-1.0_dp)
1167 filename = "SPIN_DENSITY"
1168 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 fout=mpi_filename)
1173 IF (iounit > 0) THEN
1174 IF (.NOT. mpi_io) THEN
1175 INQUIRE (unit=unit_nr, name=filename)
1176 ELSE
1177 filename = mpi_filename
1178 END IF
1179 WRITE (unit=iounit, fmt="(T2,A,/,T2,A79)") &
1180 "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 stride=section_get_ivals(cube_section, "STRIDE"), mpi_io=mpi_io)
1185 CALL cp_print_key_finished_output(unit_nr, logger, cube_section, '', mpi_io=mpi_io)
1186 CALL auxbas_pw_pool%give_back_pw(rho_elec_rspace)
1187 END block
1188 ELSE
1189 IF (iounit > 0) THEN
1190 WRITE (unit=iounit, fmt="(/,T2,A,T66,F15.6)") &
1191 "Integrated electronic density:", tot_rho_r(1)
1192 END IF
1193 filename = "ELECTRON_DENSITY"
1194 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 fout=mpi_filename)
1199 IF (iounit > 0) THEN
1200 IF (.NOT. mpi_io) THEN
1201 INQUIRE (unit=unit_nr, name=filename)
1202 ELSE
1203 filename = mpi_filename
1204 END IF
1205 WRITE (unit=iounit, fmt="(T2,A,/,T2,A79)") &
1206 "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 stride=section_get_ivals(cube_section, "STRIDE"), mpi_io=mpi_io)
1211 CALL cp_print_key_finished_output(unit_nr, logger, cube_section, '', mpi_io=mpi_io)
1212 END IF ! nspins
1213
1214 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 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 REAL(kind=dp), DIMENSION(:), POINTER :: tot_rho_r
1239 TYPE(cell_type), POINTER :: cell
1240 TYPE(cp_logger_type), POINTER :: logger
1241 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao
1242 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 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 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 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 CALL get_qs_env(qs_env, cell=cell, dft_control=dft_control)
1258
1259 append_cube = section_get_lval(cube_section, "APPEND")
1260 my_pos_cube = "REWIND"
1261 IF (append_cube) my_pos_cube = "APPEND"
1262
1263 IF (PRESENT(total_density)) THEN
1264 my_total_density = total_density
1265 ELSE
1266 my_total_density = .false.
1267 END IF
1268 IF (PRESENT(v_hartree)) THEN
1269 my_v_hartree = v_hartree
1270 ELSE
1271 my_v_hartree = .false.
1272 END IF
1273 IF (PRESENT(efield)) THEN
1274 my_efield = efield
1275 ELSE
1276 my_efield = .false.
1277 END IF
1278
1279 logger => cp_get_default_logger()
1280 iounit = cp_logger_get_default_io_unit(logger)
1281
1282 ! we need to construct the density on a realspace grid
1283 CALL get_qs_env(qs_env, ks_env=ks_env, rho=rho)
1284 NULLIFY (rho_r, rho_g, tot_rho_r)
1285 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp, &
1286 rho_r=rho_r, rho_g=rho_g, tot_rho_r=tot_rho_r)
1287 DO ispin = 1, dft_control%nspins
1288 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 ks_env=ks_env)
1294 END DO
1295 CALL qs_rho_set(rho, rho_r_valid=.true., rho_g_valid=.true.)
1296
1297 CALL get_qs_env(qs_env, subsys=subsys)
1298 CALL qs_subsys_get(subsys, particles=particles)
1299
1300 CALL get_qs_env(qs_env=qs_env, pw_env=pw_env)
1301 CALL pw_env_get(pw_env=pw_env, auxbas_pw_pool=auxbas_pw_pool, pw_pools=pw_pools)
1302 CALL auxbas_pw_pool%create_pw(pw=rho_core)
1303 CALL calculate_rho_core(rho_core, total_rho_core_rspace, qs_env)
1304
1305 IF (iounit > 0) THEN
1306 WRITE (unit=iounit, fmt="(/,T2,A,T66,F15.6)") &
1307 "Integrated electronic density:", sum(tot_rho_r(:))
1308 WRITE (unit=iounit, fmt="(T2,A,T66,F15.6)") &
1309 "Integrated core density:", total_rho_core_rspace
1310 END IF
1311
1312 CALL auxbas_pw_pool%create_pw(pw=rho_tot_rspace)
1313 CALL pw_transfer(rho_core, rho_tot_rspace)
1314 DO ispin = 1, dft_control%nspins
1315 CALL pw_axpy(rho_r(ispin), rho_tot_rspace)
1316 END DO
1317
1318 IF (my_total_density) THEN
1319 filename = "TOTAL_DENSITY"
1320 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 log_filename=.false., mpi_io=mpi_io, fout=mpi_filename)
1324 IF (iounit > 0) THEN
1325 IF (.NOT. mpi_io) THEN
1326 INQUIRE (unit=unit_nr, name=filename)
1327 ELSE
1328 filename = mpi_filename
1329 END IF
1330 WRITE (unit=iounit, fmt="(T2,A,/,T2,A79)") &
1331 "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 stride=section_get_ivals(cube_section, "STRIDE"), mpi_io=mpi_io)
1336 CALL cp_print_key_finished_output(unit_nr, logger, cube_section, '', mpi_io=mpi_io)
1337 END IF
1338 IF (my_v_hartree .OR. my_efield) THEN
1339 block
1340 TYPE(pw_c1d_gs_type) :: rho_tot_gspace
1341 CALL auxbas_pw_pool%create_pw(pw=rho_tot_gspace)
1342 CALL pw_transfer(rho_tot_rspace, rho_tot_gspace)
1343 poisson_params%solver = pw_poisson_analytic
1344 poisson_params%periodic = cell%perd
1345 poisson_params%ewald_type = do_ewald_none
1346 block
1347 TYPE(greens_fn_type) :: green_fft
1348 TYPE(pw_grid_type), POINTER :: pwdummy
1349 NULLIFY (pwdummy)
1350 CALL pw_green_create(green_fft, poisson_params, cell%hmat, auxbas_pw_pool, pwdummy, pwdummy)
1351 rho_tot_gspace%array(:) = rho_tot_gspace%array(:)*green_fft%influence_fn%array(:)
1352 CALL pw_green_release(green_fft, auxbas_pw_pool)
1353 END block
1354 IF (my_v_hartree) THEN
1355 block
1356 TYPE(pw_r3d_rs_type) :: vhartree
1357 CALL auxbas_pw_pool%create_pw(pw=vhartree)
1358 CALL pw_transfer(rho_tot_gspace, vhartree)
1359 filename = "V_HARTREE"
1360 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 log_filename=.false., mpi_io=mpi_io, fout=mpi_filename)
1364 IF (iounit > 0) THEN
1365 IF (.NOT. mpi_io) THEN
1366 INQUIRE (unit=unit_nr, name=filename)
1367 ELSE
1368 filename = mpi_filename
1369 END IF
1370 WRITE (unit=iounit, fmt="(T2,A,/,T2,A79)") &
1371 "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 stride=section_get_ivals(cube_section, "STRIDE"), mpi_io=mpi_io)
1376 CALL cp_print_key_finished_output(unit_nr, logger, cube_section, '', mpi_io=mpi_io)
1377 CALL auxbas_pw_pool%give_back_pw(vhartree)
1378 END block
1379 END IF
1380 IF (my_efield) THEN
1381 block
1382 TYPE(pw_c1d_gs_type) :: vhartree
1383 CALL auxbas_pw_pool%create_pw(pw=vhartree)
1384 udvol = 1.0_dp/rho_tot_rspace%pw_grid%dvol
1385 DO id = 1, 3
1386 CALL pw_transfer(rho_tot_gspace, vhartree)
1387 nd = 0
1388 nd(id) = 1
1389 CALL pw_derive(vhartree, nd)
1390 CALL pw_transfer(vhartree, rho_tot_rspace)
1391 CALL pw_scale(rho_tot_rspace, udvol)
1392
1393 filename = "EFIELD_"//cdir(id)
1394 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 log_filename=.false., mpi_io=mpi_io, fout=mpi_filename)
1398 IF (iounit > 0) THEN
1399 IF (.NOT. mpi_io) THEN
1400 INQUIRE (unit=unit_nr, name=filename)
1401 ELSE
1402 filename = mpi_filename
1403 END IF
1404 WRITE (unit=iounit, fmt="(T2,A,/,T2,A79)") &
1405 "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 stride=section_get_ivals(cube_section, "STRIDE"), mpi_io=mpi_io)
1410 CALL cp_print_key_finished_output(unit_nr, logger, cube_section, '', mpi_io=mpi_io)
1411 END DO
1412 CALL auxbas_pw_pool%give_back_pw(vhartree)
1413 END block
1414 END IF
1415 CALL auxbas_pw_pool%give_back_pw(rho_tot_gspace)
1416 END block
1417 END IF
1418
1419 CALL auxbas_pw_pool%give_back_pw(rho_tot_rspace)
1420 CALL auxbas_pw_pool%give_back_pw(rho_core)
1421
1422 END SUBROUTINE print_density_cubes
1423
1424! **************************************************************************************************
1425!> \brief ...
1426!> \param qs_env ...
1427!> \param zcharge ...
1428!> \param elf_section ...
1429! **************************************************************************************************
1430 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 REAL(kind=dp), DIMENSION(:), POINTER :: tot_rho_r
1442 TYPE(cp_logger_type), POINTER :: logger
1443 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao
1444 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 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g
1448 TYPE(pw_env_type), POINTER :: pw_env
1449 TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: pw_pools
1450 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1451 TYPE(pw_r3d_rs_type), ALLOCATABLE, DIMENSION(:) :: elf_r
1452 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 logger => cp_get_default_logger()
1458 iounit = cp_logger_get_default_io_unit(logger)
1459
1460 ! we need to construct the density on a realspace grid
1461 CALL get_qs_env(qs_env, dft_control=dft_control, ks_env=ks_env, rho=rho)
1462 NULLIFY (rho_r, rho_g, tot_rho_r)
1463 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp, &
1464 rho_r=rho_r, rho_g=rho_g, tot_rho_r=tot_rho_r)
1465 DO ispin = 1, dft_control%nspins
1466 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 ks_env=ks_env)
1472 END DO
1473 CALL qs_rho_set(rho, rho_r_valid=.true., rho_g_valid=.true.)
1474
1475 CALL get_qs_env(qs_env, subsys=subsys)
1476 CALL qs_subsys_get(subsys, particles=particles)
1477
1478 ALLOCATE (elf_r(dft_control%nspins))
1479 CALL get_qs_env(qs_env=qs_env, pw_env=pw_env)
1480 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, pw_pools=pw_pools)
1481 DO ispin = 1, dft_control%nspins
1482 CALL auxbas_pw_pool%create_pw(elf_r(ispin))
1483 CALL pw_zero(elf_r(ispin))
1484 END DO
1485
1486 IF (iounit > 0) THEN
1487 WRITE (unit=iounit, fmt="(/,T2,A)") &
1488 "ELF is computed on the real space grid -----"
1489 END IF
1490 rho_cutoff = section_get_rval(elf_section, "density_cutoff")
1491 CALL qs_elf_calc(qs_env, elf_r, rho_cutoff)
1492
1493 ! write ELF into cube file
1494 append_cube = section_get_lval(elf_section, "APPEND")
1495 my_pos_cube = "REWIND"
1496 IF (append_cube) my_pos_cube = "APPEND"
1497 DO ispin = 1, dft_control%nspins
1498 WRITE (filename, '(a5,I1.1)') "ELF_S", ispin
1499 WRITE (title, *) "ELF spin ", ispin
1500 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 log_filename=.false., mpi_io=mpi_io, fout=mpi_filename)
1504 IF (iounit > 0) THEN
1505 IF (.NOT. mpi_io) THEN
1506 INQUIRE (unit=unit_nr, name=filename)
1507 ELSE
1508 filename = mpi_filename
1509 END IF
1510 WRITE (unit=iounit, fmt="(T2,A,/,T2,A79)") &
1511 "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 stride=section_get_ivals(elf_section, "STRIDE"), mpi_io=mpi_io)
1516 CALL cp_print_key_finished_output(unit_nr, logger, elf_section, '', mpi_io=mpi_io)
1517
1518 CALL auxbas_pw_pool%give_back_pw(elf_r(ispin))
1519 END DO
1520
1521 DEALLOCATE (elf_r)
1522
1523 END SUBROUTINE print_elf
1524! **************************************************************************************************
1525!> \brief ...
1526!> \param qs_env ...
1527!> \param zcharge ...
1528!> \param cube_section ...
1529! **************************************************************************************************
1530 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 INTEGER, DIMENSION(:), POINTER :: list, list_index
1541 LOGICAL :: append_cube, mpi_io, write_cube
1542 REAL(kind=dp) :: homo_lumo(2, 2)
1543 REAL(kind=dp), DIMENSION(:), POINTER :: mo_eigenvalues
1544 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 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_rmpv, mo_derivs
1549 TYPE(dft_control_type), POINTER :: dft_control
1550 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
1551 TYPE(particle_list_type), POINTER :: particles
1552 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1553 TYPE(pw_c1d_gs_type) :: wf_g
1554 TYPE(pw_env_type), POINTER :: pw_env
1555 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 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 logger => cp_get_default_logger()
1563 iounit = cp_logger_get_default_io_unit(logger)
1564
1565 CALL get_qs_env(qs_env, mos=mos, matrix_ks=ks_rmpv, scf_control=scf_control)
1566 CALL get_qs_env(qs_env, dft_control=dft_control, mo_derivs=mo_derivs)
1567 CALL make_mo_eig(mos, dft_control%nspins, ks_rmpv, scf_control, mo_derivs)
1568 NULLIFY (mo_eigenvalues)
1569 homo = 0
1570 DO ispin = 1, dft_control%nspins
1571 CALL get_mo_set(mo_set=mos(ispin), eigenvalues=mo_eigenvalues, homo=shomo)
1572 homo_lumo(ispin, 1) = mo_eigenvalues(shomo)
1573 homo = max(homo, shomo)
1574 END DO
1575 write_cube = section_get_lval(cube_section, "WRITE_CUBE")
1576 nlumo = section_get_ival(cube_section, "NLUMO")
1577 nhomo = section_get_ival(cube_section, "NHOMO")
1578 NULLIFY (list_index)
1579 CALL section_vals_val_get(cube_section, "HOMO_LIST", n_rep_val=n_rep)
1580 IF (n_rep > 0) THEN
1581 nlist = 0
1582 DO ir = 1, n_rep
1583 NULLIFY (list)
1584 CALL section_vals_val_get(cube_section, "HOMO_LIST", i_rep_val=ir, i_vals=list)
1585 IF (ASSOCIATED(list)) THEN
1586 CALL reallocate(list_index, 1, nlist + SIZE(list))
1587 DO i = 1, SIZE(list)
1588 list_index(i + nlist) = list(i)
1589 END DO
1590 nlist = nlist + SIZE(list)
1591 END IF
1592 END DO
1593 nhomo = maxval(list_index)
1594 ELSE
1595 IF (nhomo == -1) nhomo = homo
1596 nlist = homo - max(1, homo - nhomo + 1) + 1
1597 ALLOCATE (list_index(nlist))
1598 DO i = 1, nlist
1599 list_index(i) = max(1, homo - nhomo + 1) + i - 1
1600 END DO
1601 END IF
1602
1603 CALL get_qs_env(qs_env=qs_env, pw_env=pw_env)
1604 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, pw_pools=pw_pools)
1605 CALL auxbas_pw_pool%create_pw(wf_r)
1606 CALL auxbas_pw_pool%create_pw(wf_g)
1607
1608 CALL get_qs_env(qs_env, subsys=subsys)
1609 CALL qs_subsys_get(subsys, particles=particles)
1610
1611 append_cube = section_get_lval(cube_section, "APPEND")
1612 my_pos_cube = "REWIND"
1613 IF (append_cube) THEN
1614 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 particle_set=particle_set)
1622
1623 IF (nhomo >= 0) THEN
1624 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 eigenvalues=mo_eigenvalues, homo=homo, nmo=nmo)
1628 IF (write_cube) THEN
1629 DO i = 1, nlist
1630 ivector = list_index(i)
1631 IF (ivector > homo) cycle
1632 CALL calculate_wavefunction(mo_coeff, ivector, wf_r, wf_g, atomic_kind_set, qs_kind_set, &
1633 cell, dft_control, particle_set, pw_env)
1634 WRITE (filename, '(a4,I5.5,a1,I1.1)') "WFN_", ivector, "_", ispin
1635 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 log_filename=.false., mpi_io=mpi_io)
1639 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 stride=section_get_ivals(cube_section, "STRIDE"), mpi_io=mpi_io)
1642 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 IF (nlumo /= 0) THEN
1649 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 eigenvalues=mo_eigenvalues, homo=homo, nmo=nmo)
1653 IF (write_cube) THEN
1654 ifirst = homo + 1
1655 IF (nlumo == -1) THEN
1656 ilast = nmo
1657 ELSE
1658 ilast = ifirst + nlumo - 1
1659 ilast = min(nmo, ilast)
1660 END IF
1661 DO ivector = ifirst, ilast
1662 CALL calculate_wavefunction(mo_coeff, ivector, wf_r, wf_g, atomic_kind_set, &
1663 qs_kind_set, cell, dft_control, particle_set, pw_env)
1664 WRITE (filename, '(a4,I5.5,a1,I1.1)') "WFN_", ivector, "_", ispin
1665 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 log_filename=.false., mpi_io=mpi_io)
1669 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 stride=section_get_ivals(cube_section, "STRIDE"), mpi_io=mpi_io)
1672 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 CALL auxbas_pw_pool%give_back_pw(wf_g)
1679 CALL auxbas_pw_pool%give_back_pw(wf_r)
1680 IF (ASSOCIATED(list_index)) DEALLOCATE (list_index)
1681
1682 END SUBROUTINE print_mo_cubes
1683
1684! **************************************************************************************************
1685
1686END MODULE qs_scf_post_tb
cell_types::pbc
Definition cell_types.F:103
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:89
cp_result_methods::put_results
Definition cp_result_methods.F:39
memory_utilities::reallocate
Definition memory_utilities.F:27
mulliken::mulliken_charges
Definition mulliken.F:36
pw_methods::pw_axpy
Definition pw_methods.F:165
pw_methods::pw_copy
Definition pw_methods.F:146
pw_methods::pw_scale
Definition pw_methods.F:94
pw_methods::pw_transfer
Definition pw_methods.F:304
pw_methods::pw_zero
Definition pw_methods.F:83
qs_collocate_density::calculate_rho_core
Definition qs_collocate_density.F:138
qs_mo_methods::calculate_subspace_eigenvalues
Definition qs_mo_methods.F:68
qs_mo_occupation::set_mo_occupation
Definition qs_mo_occupation.F:48
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
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_api
Definition cp_dbcsr_api.F:8
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:214
cp_dbcsr_output
DBCSR output in CP2K.
Definition cp_dbcsr_output.F:17
cp_dbcsr_output::cp_dbcsr_write_sparse_matrix
subroutine, public cp_dbcsr_write_sparse_matrix(sparse_matrix, before, after, qs_env, para_env, first_row, last_row, first_col, last_col, scale, output_unit, omit_headers, cartesian_basis)
...
Definition cp_dbcsr_output.F:165
cp_fm_cholesky
various cholesky decomposition related routines
Definition cp_fm_cholesky.F:14
cp_fm_cholesky::cp_fm_cholesky_restore
subroutine, public cp_fm_cholesky_restore(fm_matrix, neig, fm_matrixb, fm_matrixout, op, pos, transa)
apply Cholesky decomposition op can be "SOLVE" (out = U^-1 * in) or "MULTIPLY" (out = U * in) pos can...
Definition cp_fm_cholesky.F:287
cp_fm_cholesky::cp_fm_cholesky_decompose
subroutine, public cp_fm_cholesky_decompose(matrix, n, info_out)
used to replace a symmetric positive def. matrix M with its cholesky decomposition U: M = U^T * U,...
Definition cp_fm_cholesky.F:63
cp_fm_cholesky::cp_fm_cholesky_reduce
subroutine, public cp_fm_cholesky_reduce(matrix, matrixb, itype)
reduce a matrix pencil A,B to normal form B has to be cholesky decomposed with cp_fm_cholesky_decompo...
Definition cp_fm_cholesky.F:229
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:245
cp_fm_struct
represent the structure of a full matrix
Definition cp_fm_struct.F:14
cp_fm_struct::cp_fm_struct_create
subroutine, public cp_fm_struct_create(fmstruct, para_env, context, nrow_global, ncol_global, nrow_block, ncol_block, descriptor, first_p_pos, local_leading_dimension, template_fmstruct, square_blocks, force_block)
allocates and initializes a full matrix structure
Definition cp_fm_struct.F:132
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition cp_fm_struct.F:351
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:1087
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp, nrow, ncol, set_zero)
creates a new full matrix with the given structure
Definition cp_fm_types.F:169
cp_fm_types::cp_fm_to_fm_submat
subroutine, public cp_fm_to_fm_submat(msource, mtarget, nrow, ncol, s_firstrow, s_firstcol, t_firstrow, t_firstcol)
copy just a part ot the matrix
Definition cp_fm_types.F:1550
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:473
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:853
cp_output_handling::cp_print_key_finished_output
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
Definition cp_output_handling.F:1067
cp_output_handling::cp_p_file
integer, parameter, public cp_p_file
Definition cp_output_handling.F:103
cp_output_handling::cp_print_key_should_output
integer function, public cp_print_key_should_output(iteration_info, basis_section, print_key_path, used_print_key, first_time)
returns what should be done with the given property if btest(res,cp_p_store) then the property should...
Definition cp_output_handling.F:345
cp_realspace_grid_cube
A wrapper around pw_to_cube() which accepts particle_list_type.
Definition cp_realspace_grid_cube.F:12
cp_realspace_grid_cube::cp_pw_to_cube
subroutine, public cp_pw_to_cube(pw, unit_nr, title, particles, zeff, stride, max_file_size_mb, zero_tails, silent, mpi_io)
...
Definition cp_realspace_grid_cube.F:48
cp_result_methods
set of type/routines to handle the storage of results in force_envs
Definition cp_result_methods.F:17
cp_result_methods::cp_results_erase
subroutine, public cp_results_erase(results, description, nval)
erase a part of result_list
Definition cp_result_methods.F:362
cp_result_types
set of type/routines to handle the storage of results in force_envs
Definition cp_result_types.F:18
eeq_method
Calculation of charge equilibration method.
Definition eeq_method.F:12
eeq_method::eeq_print
subroutine, public eeq_print(qs_env, iounit, print_level, ext)
...
Definition eeq_method.F:127
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::ot_precond_full_all
integer, parameter, public ot_precond_full_all
Definition input_constants.F:527
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:948
input_section_types::section_get_ivals
integer function, dimension(:), pointer, public section_get_ivals(section_vals, keyword_name)
...
Definition input_section_types.F:996
input_section_types::section_get_ival
integer function, public section_get_ival(section_vals, keyword_name)
...
Definition input_section_types.F:980
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:731
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:704
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:1047
input_section_types::section_get_lval
logical function, public section_get_lval(section_vals, keyword_name)
...
Definition input_section_types.F:1012
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
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
machine
Machine interface based on Fortran 2003 and POSIX.
Definition machine.F:17
machine::m_flush
subroutine, public m_flush(lunit)
flushes units if the &GLOBAL flag is set accordingly
Definition machine.F:124
mathconstants
Definition of mathematical constants and functions.
Definition mathconstants.F:16
mathconstants::z_one
complex(kind=dp), parameter, public z_one
Definition mathconstants.F:143
mathconstants::twopi
real(kind=dp), parameter, public twopi
Definition mathconstants.F:112
mathconstants::z_zero
complex(kind=dp), parameter, public z_zero
Definition mathconstants.F:143
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
molden_utils
Functions handling the MOLDEN format. Split from mode_selective.
Definition molden_utils.F:12
molden_utils::write_mos_molden
subroutine, public write_mos_molden(mos, qs_kind_set, particle_set, print_section, cell, unoccupied_orbs, unoccupied_evals, qs_env, calc_energies)
Write out the MOs in molden format for visualisation.
Definition molden_utils.F:85
moments_utils
Calculates the moment integrals <a|r^m|b>
Definition moments_utils.F:15
moments_utils::get_reference_point
subroutine, public get_reference_point(rpoint, drpoint, qs_env, fist_env, reference, ref_point, ifirst, ilast)
...
Definition moments_utils.F:61
mulliken
compute mulliken charges we (currently) define them as c_i = 1/2 [ (PS)_{ii} + (SP)_{ii} ]
Definition mulliken.F:13
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::debye
real(kind=dp), parameter, public debye
Definition physcon.F:201
population_analyses
Provide various population analyses and print the requested output information.
Definition population_analyses.F:16
population_analyses::lowdin_population_analysis
subroutine, public lowdin_population_analysis(qs_env, output_unit, print_level)
Perform a Lowdin population analysis based on a symmetric orthogonalisation of the density matrix usi...
Definition population_analyses.F:87
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
pw_env_methods
methods of pw_env that have dependence on qs_env
Definition pw_env_methods.F:17
pw_env_methods::pw_env_rebuild
subroutine, public pw_env_rebuild(pw_env, qs_env, external_para_env)
rebuilds the pw_env data (necessary if cell or cutoffs change)
Definition pw_env_methods.F:164
pw_env_methods::pw_env_create
subroutine, public pw_env_create(pw_env)
creates a pw_env, if qs_env is given calls pw_env_rebuild
Definition pw_env_methods.F:133
pw_env_types
container for various plainwaves related things
Definition pw_env_types.F:14
pw_env_types::pw_env_release
subroutine, public pw_env_release(pw_env, para_env)
releases the given pw_env (see doc/ReferenceCounting.html)
Definition pw_env_types.F:176
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_grid_types
Definition pw_grid_types.F:13
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:10257
pw_poisson_types
functions related to the poisson solver on regular grids
Definition pw_poisson_types.F:22
pw_poisson_types::pw_green_create
subroutine, public pw_green_create(green, poisson_params, cell_hmat, pw_pool, mt_super_ref_pw_grid, dct_pw_grid)
Allocates and sets up the green functions for the fft based poisson solvers.
Definition pw_poisson_types.F:183
pw_poisson_types::pw_green_release
subroutine, public pw_green_release(gftype, pw_pool)
destroys the type (deallocates data)
Definition pw_poisson_types.F:419
pw_poisson_types::do_ewald_none
integer, parameter, public do_ewald_none
Definition pw_poisson_types.F:76
pw_poisson_types::pw_poisson_analytic
integer, parameter, public pw_poisson_analytic
Definition pw_poisson_types.F:67
pw_pool_types
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition pw_pool_types.F:24
pw_types
Definition pw_types.F:24
qs_collocate_density
Calculate the plane wave density by collocating the primitive Gaussian functions (pgf).
Definition qs_collocate_density.F:38
qs_collocate_density::calculate_rho_elec
subroutine, public calculate_rho_elec(matrix_p, matrix_p_kp, rho, rho_gspace, total_rho, ks_env, soft_valid, compute_tau, compute_grad, basis_type, der_type, idir, task_list_external, pw_env_external)
computes the density corresponding to a given density matrix on the grid
Definition qs_collocate_density.F:1715
qs_collocate_density::calculate_wavefunction
subroutine, public calculate_wavefunction(mo_vectors, ivector, rho, rho_gspace, atomic_kind_set, qs_kind_set, cell, dft_control, particle_set, pw_env, basis_type)
maps a given wavefunction on the grid
Definition qs_collocate_density.F:2858
qs_dftb_types
Definition of the DFTB parameter types.
Definition qs_dftb_types.F:12
qs_dftb_utils
Working with the DFTB parameter types.
Definition qs_dftb_utils.F:12
qs_dftb_utils::get_dftb_atom_param
subroutine, public get_dftb_atom_param(dftb_parameter, name, typ, defined, z, zeff, natorb, lmax, skself, occupation, eta, energy, cutoff, xi, di, rcdisp, dudq)
...
Definition qs_dftb_utils.F:123
qs_dos_utils
Utilities for broadened DOS and PDOS output.
Definition qs_dos_utils.F:11
qs_dos_utils::get_dos_pdos_flags
subroutine, public get_dos_pdos_flags(dos_section, do_dos_output, do_projected_dos, do_pdos, do_pdos_raw)
Resolve projected-DOS requests from a DOS print section.
Definition qs_dos_utils.F:152
qs_dos
Calculation and writing of density of states.
Definition qs_dos.F:14
qs_dos::calculate_dos
subroutine, public calculate_dos(mos, dft_section, unoccupied_evals, smearing_enabled)
Compute and write density of states.
Definition qs_dos.F:66
qs_dos::calculate_dos_kp
subroutine, public calculate_dos_kp(qs_env, dft_section)
Compute and write density of states (kpoints)
Definition qs_dos.F:325
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_window
Does all kind of post scf calculations for GPW/GAPW.
Definition qs_energy_window.F:15
qs_energy_window::energy_windows
subroutine, public energy_windows(qs_env)
...
Definition qs_energy_window.F:80
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, mimic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:530
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_kind_types::get_qs_kind
subroutine, public get_qs_kind(qs_kind, basis_set, basis_type, ncgf, nsgf, all_potential, tnadd_potential, gth_potential, sgp_potential, upf_potential, cneo_potential, se_parameter, dftb_parameter, xtb_parameter, dftb3_param, zatom, zeff, elec_conf, mao, lmax_dftb, alpha_core_charge, ccore_charge, core_charge, core_charge_radius, paw_proj_set, paw_atom, hard_radius, hard0_radius, max_rad_local, covalent_radius, vdw_radius, gpw_type_forced, harmonics, max_iso_not0, max_s_harm, grid_atom, ngrid_ang, ngrid_rad, lmax_rho0, dft_plus_u_atom, l_of_dft_plus_u, n_of_dft_plus_u, u_minus_j, 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, monovalent, floating, name, element_symbol, pao_basis_size, pao_model_file, pao_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition qs_kind_types.F:468
qs_ks_types
Definition qs_ks_types.F:15
qs_ks_types::set_ks_env
subroutine, public set_ks_env(ks_env, v_hartree_rspace, s_mstruct_changed, rho_changed, exc_accint, potential_changed, forces_up_to_date, complex_ks, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, kinetic, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_ks_im_kp, vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, vee, neighbor_list_id, kpoints, sab_orb, sab_all, sac_ae, sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, task_list, task_list_soft, subsys, dft_control, dbcsr_dist, distribution_2d, pw_env, para_env, blacs_env)
...
Definition qs_ks_types.F:587
qs_ks_types::get_ks_env
subroutine, public get_ks_env(ks_env, v_hartree_rspace, s_mstruct_changed, rho_changed, exc_accint, potential_changed, forces_up_to_date, complex_ks, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, kinetic, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_ks_im_kp, rho, rho_xc, vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, vee, neighbor_list_id, sab_orb, sab_all, sac_ae, sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, task_list, task_list_soft, kpoints, do_kpoints, atomic_kind_set, qs_kind_set, cell, cell_ref, use_ref_cell, particle_set, energy, force, local_particles, local_molecules, molecule_kind_set, molecule_set, subsys, cp_subsys, virial, results, atprop, nkind, natom, dft_control, dbcsr_dist, distribution_2d, pw_env, para_env, blacs_env, nelectron_total, nelectron_spin)
...
Definition qs_ks_types.F:341
qs_mo_methods
collects routines that perform operations directly related to MOs
Definition qs_mo_methods.F:14
qs_mo_methods::make_mo_eig
subroutine, public make_mo_eig(mos, nspins, ks_rmpv, scf_control, mo_derivs, admm_env, hairy_probes, probe)
Calculate KS eigenvalues starting from OF MOS.
Definition qs_mo_methods.F:824
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:401
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:74
qs_pdos
Calculation and writing of projected density of states The DOS is computed per angular momentum and p...
Definition qs_pdos.F:15
qs_pdos::calculate_projected_dos_kp
subroutine, public calculate_projected_dos_kp(qs_env, dft_section, pdos_print_key, write_pdos, write_pdos_raw)
Compute and write broadened projected density of states for k-point calculations.
Definition qs_pdos.F:1040
qs_pdos::calculate_projected_dos
subroutine, public calculate_projected_dos(mo_set, atomic_kind_set, qs_kind_set, particle_set, qs_env, dft_section, ispin, xas_mittle, external_matrix_shalf, unoccupied_orbs, unoccupied_evals, pdos_print_key, write_pdos, write_pdos_raw)
Compute and write projected density of states.
Definition qs_pdos.F:155
qs_rho_methods
methods of the rho structure (defined in qs_rho_types)
Definition qs_rho_methods.F:15
qs_rho_methods::qs_rho_rebuild
subroutine, public qs_rho_rebuild(rho, qs_env, rebuild_ao, rebuild_grids, admm, pw_env_external)
rebuilds rho (if necessary allocating and initializing it)
Definition qs_rho_methods.F:99
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_set
subroutine, public qs_rho_set(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)
...
Definition qs_rho_types.F:308
qs_rho_types::qs_rho_get
subroutine, public qs_rho_get(rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_ao_im_kp, rho_r, drho_r, rho_g, drho_g, tau_r, tau_g, rho_r_valid, drho_r_valid, rho_g_valid, drho_g_valid, tau_r_valid, tau_g_valid, tot_rho_r, tot_rho_g, rho_r_sccs, soft_valid, complex_rho_ao)
returns info about the density described by this object. If some representation is not available an e...
Definition qs_rho_types.F:229
qs_scf_csr_write
Functions to print the KS and S matrix in the CSR format to file.
Definition qs_scf_csr_write.F:14
qs_scf_csr_write::write_s_matrix_csr
subroutine, public write_s_matrix_csr(qs_env, input)
writing the overlap matrix in csr format into a file
Definition qs_scf_csr_write.F:126
qs_scf_csr_write::write_ks_matrix_csr
subroutine, public write_ks_matrix_csr(qs_env, input)
writing the KS matrix in csr format into a file
Definition qs_scf_csr_write.F:76
qs_scf_csr_write::write_p_matrix_csr
subroutine, public write_p_matrix_csr(qs_env, input)
writing the density matrix in csr format into a file
Definition qs_scf_csr_write.F:175
qs_scf_csr_write::write_hcore_matrix_csr
subroutine, public write_hcore_matrix_csr(qs_env, input)
writing the core Hamiltonian matrix in csr format into a file
Definition qs_scf_csr_write.F:226
qs_scf_output
Definition qs_scf_output.F:8
qs_scf_output::qs_scf_write_mos
subroutine, public qs_scf_write_mos(qs_env, scf_env, final_mos)
Write the MO eigenvector, eigenvalues, and occupation numbers to the output unit.
Definition qs_scf_output.F:188
qs_scf_post_tb
Does all kind of post scf calculations for DFTB.
Definition qs_scf_post_tb.F:15
qs_scf_post_tb::scf_post_calculation_tb
subroutine, public scf_post_calculation_tb(qs_env, tb_type, no_mos)
collects possible post - scf calculations and prints info / computes properties.
Definition qs_scf_post_tb.F:171
qs_scf_post_tb::rebuild_pw_env
subroutine, public rebuild_pw_env(qs_env)
...
Definition qs_scf_post_tb.F:1040
qs_scf_post_tb::make_lumo_tb
subroutine, public make_lumo_tb(qs_env, scf_env, unoccupied_orbs, unoccupied_evals, nlumo, nlumos)
Gets the lumos, and eigenvalues for the lumos.
Definition qs_scf_post_tb.F:959
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:75
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
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
task_list_methods
generate the tasks lists used by collocate and integrate routines
Definition task_list_methods.F:14
task_list_methods::generate_qs_task_list
subroutine, public generate_qs_task_list(ks_env, task_list, basis_type, reorder_rs_grid_ranks, skip_load_balance_distributed, pw_env_external, sab_orb_external, ext_kpoints)
...
Definition task_list_methods.F:119
task_list_types
types for task lists
Definition task_list_types.F:14
task_list_types::allocate_task_list
subroutine, public allocate_task_list(task_list)
allocates and initialised the components of the task_list_type
Definition task_list_types.F:97
xtb_qresp
Calculation of charge response in xTB (EEQ only) Reference: Stefan Grimme, Christoph Bannwarth,...
Definition xtb_qresp.F:15
xtb_qresp::build_xtb_qresp
subroutine, public build_xtb_qresp(qs_env, qresp)
...
Definition xtb_qresp.F:83
xtb_types
Definition of the xTB parameter types.
Definition xtb_types.F:20
xtb_types::get_xtb_atom_param
subroutine, public get_xtb_atom_param(xtb_parameter, symbol, aname, typ, defined, z, zeff, natorb, lmax, nao, lao, rcut, rcov, kx, eta, xgamma, alpha, zneff, nshell, nval, lval, kpoly, kappa, hen, zeta, xi, kappa0, alpg, occupation, electronegativity, chmax, en, kqat2, kcn, kq)
...
Definition xtb_types.F:199
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:60
cp_array_utils::cp_1d_r_p_type
represent a pointer to a 1d array
Definition cp_array_utils.F:99
cp_blacs_env::cp_blacs_env_type
represent a blacs multidimensional parallel environment (for the mpi corrispective see cp_paratypes/m...
Definition cp_blacs_env.F:53
cp_control_types::dft_control_type
Definition cp_control_types.F:744
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:172
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:176
cp_fm_struct::cp_fm_struct_type
keeps the information about the structure of a full matrix
Definition cp_fm_struct.F:82
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:115
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
cp_result_types::cp_result_type
contains arbitrary information which need to be stored
Definition cp_result_types.F:73
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:743
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_grid_types::pw_grid_type
Definition pw_grid_types.F:52
pw_poisson_types::greens_fn_type
contains all the informations needed by the fft based poisson solvers
Definition pw_poisson_types.F:146
pw_poisson_types::pw_poisson_parameter_type
parameters for the poisson solver independet of input_section
Definition pw_poisson_types.F:97
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_dftb_types::qs_dftb_atom_type
Definition qs_dftb_types.F:27
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:220
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:177
qs_ks_types::qs_ks_env_type
calculation environment to calculate the ks matrix, holds all the needed vars. assumes that the core ...
Definition qs_ks_types.F:137
qs_mo_types::mo_set_type
Definition qs_mo_types.F:47
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:97
qs_subsys_types::qs_subsys_type
Definition qs_subsys_types.F:56
scf_control_types::scf_control_type
Definition scf_control_types.F:126
task_list_types::task_list_type
Definition task_list_types.F:58
xtb_types::xtb_atom_type
Definition xtb_types.F:42