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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 ot_precond_full_all_covariant
54 USE input_section_types, ONLY: section_get_ival,&
55 section_get_ivals,&
56 section_get_lval,&
57 section_get_rval,&
58 section_vals_get,&
59 section_vals_get_subs_vals,&
60 section_vals_type,&
61 section_vals_val_get
62 USE kinds, ONLY: default_path_length,&
63 default_string_length,&
64 dp
65 USE machine, ONLY: m_flush
66 USE mathconstants, ONLY: twopi,&
67 z_one,&
68 z_zero
69 USE memory_utilities, ONLY: reallocate
70 USE message_passing, ONLY: mp_para_env_type
71 USE molden_utils, ONLY: write_mos_molden
72 USE moments_utils, ONLY: get_reference_point
73 USE mulliken, ONLY: mulliken_charges
74 USE particle_list_types, ONLY: particle_list_type
75 USE particle_types, ONLY: particle_type
76 USE physcon, ONLY: debye
77 USE population_analyses, ONLY: lowdin_population_analysis
78 USE preconditioner_types, ONLY: preconditioner_type
79 USE pw_env_methods, ONLY: pw_env_create,&
80 pw_env_rebuild
81 USE pw_env_types, ONLY: pw_env_get,&
82 pw_env_release,&
83 pw_env_type
84 USE pw_grid_types, ONLY: pw_grid_type
85 USE pw_methods, ONLY: pw_axpy,&
86 pw_copy,&
87 pw_derive,&
88 pw_scale,&
89 pw_transfer,&
90 pw_zero
91 USE pw_poisson_types, ONLY: do_ewald_none,&
92 greens_fn_type,&
93 pw_green_create,&
94 pw_green_release,&
95 pw_poisson_analytic,&
96 pw_poisson_parameter_type
97 USE pw_pool_types, ONLY: pw_pool_p_type,&
98 pw_pool_type
99 USE pw_types, ONLY: pw_c1d_gs_type,&
100 pw_r3d_rs_type
101 USE qs_collocate_density, ONLY: calculate_rho_core,&
102 calculate_rho_elec,&
103 calculate_wavefunction
104 USE qs_dftb_types, ONLY: qs_dftb_atom_type
105 USE qs_dftb_utils, ONLY: get_dftb_atom_param
106 USE qs_dos, ONLY: calculate_dos,&
107 calculate_dos_kp
108 USE qs_dos_utils, ONLY: get_dos_pdos_flags
109 USE qs_elf_methods, ONLY: qs_elf_calc
110 USE qs_energy_window, ONLY: energy_windows
111 USE qs_environment_types, ONLY: get_qs_env,&
112 qs_environment_type
113 USE qs_kind_types, ONLY: get_qs_kind,&
114 qs_kind_type
115 USE qs_ks_types, ONLY: get_ks_env,&
116 qs_ks_env_type,&
117 set_ks_env
118 USE qs_mo_methods, ONLY: calculate_subspace_eigenvalues,&
119 make_mo_eig
120 USE qs_mo_occupation, ONLY: set_mo_occupation
121 USE qs_mo_types, ONLY: get_mo_set,&
122 mo_set_type
123 USE qs_ot_eigensolver, ONLY: ot_eigensolver
124 USE qs_pdos, ONLY: calculate_projected_dos,&
125 calculate_projected_dos_kp
126 USE qs_rho_methods, ONLY: qs_rho_rebuild
127 USE qs_rho_types, ONLY: qs_rho_get,&
128 qs_rho_set,&
129 qs_rho_type
130 USE qs_scf_csr_write, ONLY: write_hcore_matrix_csr,&
131 write_ks_matrix_csr,&
132 write_p_matrix_csr,&
133 write_s_matrix_csr
134 USE qs_scf_output, ONLY: qs_scf_write_mos
135 USE qs_scf_types, ONLY: ot_method_nr,&
136 qs_scf_env_type
137 USE qs_scf_wfn_mix, ONLY: wfn_mix
138 USE qs_subsys_types, ONLY: qs_subsys_get,&
139 qs_subsys_type
140 USE scf_control_types, ONLY: scf_control_type
141 USE stm_images, ONLY: th_stm_image
142 USE task_list_methods, ONLY: generate_qs_task_list
143 USE task_list_types, ONLY: allocate_task_list,&
144 task_list_type
145 USE xtb_qresp, ONLY: build_xtb_qresp
146 USE xtb_types, ONLY: get_xtb_atom_param,&
147 xtb_atom_type
148#include "./base/base_uses.f90"
149
150 IMPLICIT NONE
151 PRIVATE
152
153 ! Global parameters
154 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_scf_post_tb'
155 PUBLIC :: scf_post_calculation_tb, make_lumo_tb, rebuild_pw_env
156
157! **************************************************************************************************
158
159CONTAINS
160
161! **************************************************************************************************
162!> \brief collects possible post - scf calculations and prints info / computes properties.
163!> \param qs_env ...
164!> \param tb_type ...
165!> \param no_mos ...
166!> \par History
167!> 03.2013 copy of scf_post_gpw
168!> \author JHU
169!> \note
170! **************************************************************************************************
171 SUBROUTINE scf_post_calculation_tb(qs_env, tb_type, no_mos)
172
173 TYPE(qs_environment_type), POINTER :: qs_env
174 CHARACTER(LEN=*) :: tb_type
175 LOGICAL, INTENT(IN) :: no_mos
176
177 CHARACTER(len=*), PARAMETER :: routinen = 'scf_post_calculation_tb'
178
179 CHARACTER(LEN=6) :: ana
180 CHARACTER(LEN=default_string_length) :: aname
181 INTEGER :: after, gfn_type, handle, homo, iat, iatom, ikind, img, ispin, iw, nat, natom, &
182 nkind, nlumo_stm, nlumos, nspins, print_level, unit_nr
183 LOGICAL :: do_cube, do_curve, do_dos, do_kpoints, do_pdos, do_projected_dos, explicit, gfn0, &
184 has_homo, omit_headers, print_it, rebuild, vdip
185 REAL(kind=dp) :: zeff
186 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: mcharge, zcharge
187 REAL(kind=dp), DIMENSION(2, 2) :: homo_lumo
188 REAL(kind=dp), DIMENSION(:), POINTER :: echarge, mo_eigenvalues
189 REAL(kind=dp), DIMENSION(:, :), POINTER :: charges
190 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
191 TYPE(cell_type), POINTER :: cell
192 TYPE(cp_1d_r_p_type), DIMENSION(:), POINTER :: unoccupied_evals_stm
193 TYPE(cp_fm_type), DIMENSION(:), POINTER :: unoccupied_orbs_stm
194 TYPE(cp_fm_type), POINTER :: mo_coeff
195 TYPE(cp_logger_type), POINTER :: logger
196 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_rmpv, mo_derivs
197 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks, matrix_p, matrix_s
198 TYPE(dbcsr_type), POINTER :: mo_coeff_deriv
199 TYPE(dft_control_type), POINTER :: dft_control
200 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
201 TYPE(mp_para_env_type), POINTER :: para_env
202 TYPE(particle_list_type), POINTER :: particles
203 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
204 TYPE(qs_dftb_atom_type), POINTER :: dftb_kind
205 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
206 TYPE(qs_rho_type), POINTER :: rho
207 TYPE(qs_scf_env_type), POINTER :: scf_env
208 TYPE(qs_subsys_type), POINTER :: subsys
209 TYPE(scf_control_type), POINTER :: scf_control
210 TYPE(section_vals_type), POINTER :: dft_section, moments_section, print_key, &
211 print_section, sprint_section, &
212 wfn_mix_section
213 TYPE(xtb_atom_type), POINTER :: xtb_kind
214
215 CALL timeset(routinen, handle)
216
217 logger => cp_get_default_logger()
218
219 gfn0 = .false.
220 vdip = .false.
221 CALL get_qs_env(qs_env, dft_control=dft_control)
222 SELECT CASE (trim(tb_type))
223 CASE ("DFTB")
224 CASE ("xTB")
225 gfn_type = dft_control%qs_control%xtb_control%gfn_type
226 gfn0 = (gfn_type == 0)
227 vdip = dft_control%qs_control%xtb_control%var_dipole
228 CASE DEFAULT
229 cpabort("unknown TB type")
230 END SELECT
231
232 cpassert(ASSOCIATED(qs_env))
233 NULLIFY (rho, para_env, matrix_s, matrix_p)
234 CALL get_qs_env(qs_env, scf_env=scf_env, atomic_kind_set=atomic_kind_set, qs_kind_set=qs_kind_set, &
235 rho=rho, natom=natom, para_env=para_env, &
236 particle_set=particle_set, do_kpoints=do_kpoints, matrix_s_kp=matrix_s)
237 nspins = dft_control%nspins
238 CALL qs_rho_get(rho, rho_ao_kp=matrix_p)
239 ! Mulliken charges
240 ALLOCATE (charges(natom, nspins), mcharge(natom))
241 !
242 CALL mulliken_charges(matrix_p, matrix_s, para_env, charges)
243 !
244 ALLOCATE (zcharge(natom))
245 nkind = SIZE(atomic_kind_set)
246 DO ikind = 1, nkind
247 CALL get_atomic_kind(atomic_kind_set(ikind), natom=nat)
248 SELECT CASE (trim(tb_type))
249 CASE ("DFTB")
250 CALL get_qs_kind(qs_kind_set(ikind), dftb_parameter=dftb_kind)
251 CALL get_dftb_atom_param(dftb_kind, zeff=zeff)
252 CASE ("xTB")
253 CALL get_qs_kind(qs_kind_set(ikind), xtb_parameter=xtb_kind)
254 CALL get_xtb_atom_param(xtb_kind, zeff=zeff)
255 CASE DEFAULT
256 cpabort("unknown TB type")
257 END SELECT
258 DO iatom = 1, nat
259 iat = atomic_kind_set(ikind)%atom_list(iatom)
260 mcharge(iat) = zeff - sum(charges(iat, 1:nspins))
261 zcharge(iat) = zeff
262 END DO
263 END DO
264
265 dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
266 print_section => section_vals_get_subs_vals(dft_section, "PRINT")
267
268 ! Mulliken
269 print_key => section_vals_get_subs_vals(print_section, "MULLIKEN")
270 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
271 unit_nr = cp_print_key_unit_nr(logger, print_section, "MULLIKEN", &
272 extension=".mulliken", log_filename=.false.)
273 IF (unit_nr > 0) THEN
274 WRITE (unit=unit_nr, fmt="(/,/,T2,A)") "MULLIKEN POPULATION ANALYSIS"
275 IF (nspins == 1) THEN
276 WRITE (unit=unit_nr, fmt="(/,T2,A,T70,A)") &
277 " # Atom Element Kind Atomic population", " Net charge"
278 DO ikind = 1, nkind
279 CALL get_atomic_kind(atomic_kind_set(ikind), natom=nat)
280 aname = ""
281 SELECT CASE (tb_type)
282 CASE ("DFTB")
283 CALL get_qs_kind(qs_kind_set(ikind), dftb_parameter=dftb_kind)
284 CALL get_dftb_atom_param(dftb_kind, name=aname)
285 CASE ("xTB")
286 CALL get_qs_kind(qs_kind_set(ikind), xtb_parameter=xtb_kind)
287 CALL get_xtb_atom_param(xtb_kind, symbol=aname(1:2))
288 CASE DEFAULT
289 cpabort("unknown TB type")
290 END SELECT
291 ana = adjustr(trim(adjustl(aname)))
292 DO iatom = 1, nat
293 iat = atomic_kind_set(ikind)%atom_list(iatom)
294 WRITE (unit=unit_nr, &
295 fmt="(T2,I7,5X,A6,I6,T39,F12.6,T69,F12.6)") &
296 iat, adjustl(ana), ikind, charges(iat, 1), mcharge(iat)
297 END DO
298 END DO
299 WRITE (unit=unit_nr, &
300 fmt="(T2,A,T39,F12.6,T69,F12.6,/)") &
301 "# Total charge", sum(charges(:, 1)), sum(mcharge(:))
302 ELSE
303 WRITE (unit=unit_nr, fmt="(/,T2,A)") &
304 "# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment"
305 DO ikind = 1, nkind
306 CALL get_atomic_kind(atomic_kind_set(ikind), natom=nat)
307 aname = ""
308 SELECT CASE (tb_type)
309 CASE ("DFTB")
310 CALL get_qs_kind(qs_kind_set(ikind), dftb_parameter=dftb_kind)
311 CALL get_dftb_atom_param(dftb_kind, name=aname)
312 CASE ("xTB")
313 CALL get_qs_kind(qs_kind_set(ikind), xtb_parameter=xtb_kind)
314 CALL get_xtb_atom_param(xtb_kind, symbol=aname(1:2))
315 CASE DEFAULT
316 cpabort("unknown TB type")
317 END SELECT
318 ana = adjustr(trim(adjustl(aname)))
319 DO iatom = 1, nat
320 iat = atomic_kind_set(ikind)%atom_list(iatom)
321 WRITE (unit=unit_nr, &
322 fmt="(T2,I6,3X,A6,I6,T29,4(1X,F12.6))") &
323 iat, adjustl(ana), ikind, charges(iat, 1:2), mcharge(iat), &
324 charges(iat, 1) - charges(iat, 2)
325 END DO
326 END DO
327 WRITE (unit=unit_nr, &
328 fmt="(T2,A,T29,4(1X,F12.6),/)") &
329 "# Total charge and spin", sum(charges(:, 1)), sum(charges(:, 2)), sum(mcharge(:))
330 END IF
331 CALL m_flush(unit_nr)
332 END IF
333 CALL cp_print_key_finished_output(unit_nr, logger, print_key)
334 END IF
335
336 ! Compute the Lowdin charges
337 print_key => section_vals_get_subs_vals(print_section, "LOWDIN")
338 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
339 SELECT CASE (tb_type)
340 CASE ("DFTB")
341 cpwarn("Lowdin population analysis not implemented for DFTB method.")
342 CASE ("xTB")
343 unit_nr = cp_print_key_unit_nr(logger, print_section, "LOWDIN", extension=".lowdin", &
344 log_filename=.false.)
345 print_level = 1
346 CALL section_vals_val_get(print_key, "PRINT_GOP", l_val=print_it)
347 IF (print_it) print_level = 2
348 CALL section_vals_val_get(print_key, "PRINT_ALL", l_val=print_it)
349 IF (print_it) print_level = 3
350 IF (do_kpoints) THEN
351 cpwarn("Lowdin charges not implemented for k-point calculations!")
352 ELSE
353 CALL lowdin_population_analysis(qs_env, unit_nr, print_level)
354 END IF
355 CALL cp_print_key_finished_output(unit_nr, logger, print_section, "LOWDIN")
356 CASE DEFAULT
357 cpabort("unknown TB type")
358 END SELECT
359 END IF
360
361 ! EEQ Charges
362 print_key => section_vals_get_subs_vals(print_section, "EEQ_CHARGES")
363 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
364 unit_nr = cp_print_key_unit_nr(logger, print_section, "EEQ_CHARGES", &
365 extension=".eeq", log_filename=.false.)
366 CALL eeq_print(qs_env, unit_nr, print_level, ext=gfn0)
367 CALL cp_print_key_finished_output(unit_nr, logger, print_key)
368 END IF
369
370 ! Hirshfeld
371 print_key => section_vals_get_subs_vals(print_section, "HIRSHFELD")
372 CALL section_vals_get(print_key, explicit=explicit)
373 IF (explicit) THEN
374 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
375 cpwarn("Hirshfeld charges not available for TB methods.")
376 END IF
377 END IF
378
379 ! MAO
380 print_key => section_vals_get_subs_vals(print_section, "MAO_ANALYSIS")
381 CALL section_vals_get(print_key, explicit=explicit)
382 IF (explicit) THEN
383 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
384 cpwarn("MAO analysis not available for TB methods.")
385 END IF
386 END IF
387
388 ! ED
389 print_key => section_vals_get_subs_vals(print_section, "ENERGY_DECOMPOSITION_ANALYSIS")
390 CALL section_vals_get(print_key, explicit=explicit)
391 IF (explicit) THEN
392 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
393 cpwarn("ED analysis not available for TB methods.")
394 END IF
395 END IF
396
397 ! Dipole Moments
398 print_key => section_vals_get_subs_vals(print_section, "MOMENTS")
399 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
400 unit_nr = cp_print_key_unit_nr(logger, print_section, "MOMENTS", &
401 extension=".data", middle_name="tb_dipole", log_filename=.false.)
402 moments_section => section_vals_get_subs_vals(print_section, "MOMENTS")
403 IF (gfn0) THEN
404 NULLIFY (echarge)
405 CALL get_qs_env(qs_env, eeq=echarge)
406 cpassert(ASSOCIATED(echarge))
407 IF (vdip) THEN
408 CALL build_xtb_qresp(qs_env, mcharge)
409 mcharge(1:natom) = echarge(1:natom) - mcharge(1:natom)
410 END IF
411 CALL tb_dipole(qs_env, moments_section, unit_nr, mcharge)
412 ELSE
413 CALL tb_dipole(qs_env, moments_section, unit_nr, mcharge)
414 END IF
415 CALL cp_print_key_finished_output(unit_nr, logger, print_key)
416 END IF
417
418 DEALLOCATE (charges, mcharge)
419
420 ! MO
421 IF (.NOT. no_mos) THEN
422 print_key => section_vals_get_subs_vals(print_section, "MO")
423 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
424 CALL qs_scf_write_mos(qs_env, scf_env, final_mos=.true.)
425 IF (.NOT. do_kpoints) THEN
426 SELECT CASE (tb_type)
427 CASE ("DFTB")
428 CASE ("xTB")
429 sprint_section => section_vals_get_subs_vals(dft_section, "PRINT%MO_MOLDEN")
430 CALL get_qs_env(qs_env, mos=mos, cell=cell)
431 CALL write_mos_molden(mos, qs_kind_set, particle_set, sprint_section, cell=cell, &
432 qs_env=qs_env, calc_energies=.true.)
433 CASE DEFAULT
434 cpabort("Unknown TB type")
435 END SELECT
436 END IF
437 END IF
438 END IF
439
440 ! Wavefunction mixing
441 IF (.NOT. no_mos) THEN
442 wfn_mix_section => section_vals_get_subs_vals(dft_section, "PRINT%WFN_MIX")
443 CALL section_vals_get(wfn_mix_section, explicit=explicit)
444 IF (explicit .AND. .NOT. qs_env%run_rtp) CALL wfn_mix_tb(qs_env, dft_section, scf_env)
445 END IF
446
447 IF (.NOT. no_mos) THEN
448 print_key => section_vals_get_subs_vals(print_section, "DOS")
449 do_dos = btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)
450 CALL get_dos_pdos_flags(print_key, do_dos, do_projected_dos, do_pdos, do_curve)
451 IF (do_dos) THEN
452 IF (do_kpoints) THEN
453 CALL calculate_dos_kp(qs_env, dft_section)
454 IF (do_curve) CALL calculate_dos_kp(qs_env, dft_section, write_curve_output=.true.)
455 ELSE
456 CALL get_qs_env(qs_env, mos=mos)
457 CALL calculate_dos(mos, dft_section, smearing_enabled=dft_control%smear)
458 IF (do_curve) CALL calculate_dos(mos, dft_section, smearing_enabled=dft_control%smear, &
459 write_curve_output=.true.)
460 END IF
461 END IF
462
463 ! Projected density-of-states outputs
464 IF (do_projected_dos) THEN
465 IF (do_kpoints) THEN
466 CALL calculate_projected_dos_kp(qs_env, dft_section, pdos_print_key="PRINT%DOS", &
467 write_pdos=do_pdos, write_pdos_curve=do_curve)
468 ELSE
469 CALL get_qs_env(qs_env, mos=mos, matrix_ks=ks_rmpv)
470 DO ispin = 1, dft_control%nspins
471 IF (scf_env%method == ot_method_nr) THEN
472 CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, &
473 eigenvalues=mo_eigenvalues)
474 IF (ASSOCIATED(qs_env%mo_derivs)) THEN
475 mo_coeff_deriv => qs_env%mo_derivs(ispin)%matrix
476 ELSE
477 mo_coeff_deriv => null()
478 END IF
479 CALL calculate_subspace_eigenvalues(mo_coeff, ks_rmpv(ispin)%matrix, mo_eigenvalues, &
480 do_rotation=.true., &
481 co_rotate_dbcsr=mo_coeff_deriv)
482 CALL set_mo_occupation(mo_set=mos(ispin))
483 END IF
484 IF (dft_control%nspins == 2) THEN
485 CALL calculate_projected_dos(mos(ispin), atomic_kind_set, &
486 qs_kind_set, particle_set, qs_env, dft_section, ispin=ispin, &
487 pdos_print_key="PRINT%DOS", write_pdos=do_pdos, write_pdos_curve=do_curve)
488 ELSE
489 CALL calculate_projected_dos(mos(ispin), atomic_kind_set, &
490 qs_kind_set, particle_set, qs_env, dft_section, &
491 pdos_print_key="PRINT%DOS", write_pdos=do_pdos, write_pdos_curve=do_curve)
492 END IF
493 END DO
494 END IF
495 END IF
496 END IF
497
498 ! can we do CUBE files?
499 SELECT CASE (tb_type)
500 CASE ("DFTB")
501 do_cube = .false.
502 rebuild = .false.
503 CASE ("xTB")
504 do_cube = .true.
505 rebuild = .true.
506 CASE DEFAULT
507 cpabort("unknown TB type")
508 END SELECT
509
510 ! Energy Windows for LS code
511 print_key => section_vals_get_subs_vals(print_section, "ENERGY_WINDOWS")
512 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
513 IF (do_cube) THEN
514 IF (do_kpoints) THEN
515 cpwarn("Energy Windows not implemented for k-points.")
516 ELSE
517 IF (rebuild) THEN
518 CALL rebuild_pw_env(qs_env)
519 rebuild = .false.
520 END IF
521 CALL energy_windows(qs_env)
522 END IF
523 ELSE
524 cpwarn("Energy Windows not implemented for TB methods.")
525 END IF
526 END IF
527
528 ! DENSITY CUBE FILE
529 print_key => section_vals_get_subs_vals(print_section, "E_DENSITY_CUBE")
530 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
531 IF (do_cube) THEN
532 IF (rebuild) THEN
533 CALL rebuild_pw_env(qs_env)
534 rebuild = .false.
535 END IF
536 CALL print_e_density(qs_env, zcharge, print_key)
537 ELSE
538 cpwarn("Electronic density cube file not implemented for TB methods.")
539 END IF
540 END IF
541
542 ! TOTAL DENSITY CUBE FILE
543 print_key => section_vals_get_subs_vals(print_section, "TOT_DENSITY_CUBE")
544 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
545 IF (do_cube) THEN
546 IF (rebuild) THEN
547 CALL rebuild_pw_env(qs_env)
548 rebuild = .false.
549 END IF
550 CALL print_density_cubes(qs_env, zcharge, print_key, total_density=.true.)
551 ELSE
552 cpwarn("Total density cube file not implemented for TB methods.")
553 END IF
554 END IF
555
556 ! V_Hartree CUBE FILE
557 print_key => section_vals_get_subs_vals(print_section, "V_HARTREE_CUBE")
558 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
559 IF (do_cube) THEN
560 IF (rebuild) THEN
561 CALL rebuild_pw_env(qs_env)
562 rebuild = .false.
563 END IF
564 CALL print_density_cubes(qs_env, zcharge, print_key, v_hartree=.true.)
565 ELSE
566 cpwarn("Hartree potential cube file not implemented for TB methods.")
567 END IF
568 END IF
569
570 ! EFIELD CUBE FILE
571 print_key => section_vals_get_subs_vals(print_section, "EFIELD_CUBE")
572 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
573 IF (do_cube) THEN
574 IF (rebuild) THEN
575 CALL rebuild_pw_env(qs_env)
576 rebuild = .false.
577 END IF
578 CALL print_density_cubes(qs_env, zcharge, print_key, efield=.true.)
579 ELSE
580 cpwarn("Efield cube file not implemented for TB methods.")
581 END IF
582 END IF
583
584 ! ELF
585 print_key => section_vals_get_subs_vals(print_section, "ELF_CUBE")
586 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
587 IF (do_cube) THEN
588 IF (rebuild) THEN
589 CALL rebuild_pw_env(qs_env)
590 rebuild = .false.
591 END IF
592 CALL print_elf(qs_env, zcharge, print_key)
593 ELSE
594 cpwarn("ELF not implemented for TB methods.")
595 END IF
596 END IF
597
598 ! MO CUBES
599 IF (.NOT. no_mos) THEN
600 print_key => section_vals_get_subs_vals(print_section, "MO_CUBES")
601 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
602 IF (do_cube) THEN
603 IF (do_kpoints) THEN
604 cpwarn("Print MO cubes not implemented for k-point calculations")
605 ELSE
606 IF (rebuild) THEN
607 CALL rebuild_pw_env(qs_env)
608 rebuild = .false.
609 END IF
610 CALL print_mo_cubes(qs_env, zcharge, print_key)
611 END IF
612 ELSE
613 cpwarn("Printing of MO cube files not implemented for TB methods.")
614 END IF
615 END IF
616 END IF
617
618 ! STM
619 IF (.NOT. no_mos) THEN
620 print_key => section_vals_get_subs_vals(print_section, "STM")
621 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
622 IF (do_cube) THEN
623 IF (rebuild) THEN
624 CALL rebuild_pw_env(qs_env)
625 rebuild = .false.
626 END IF
627 IF (do_kpoints) THEN
628 cpwarn("STM not implemented for k-point calculations!")
629 ELSE
630 nlumo_stm = section_get_ival(print_key, "NLUMO")
631 cpassert(.NOT. dft_control%restricted)
632 CALL get_qs_env(qs_env, mos=mos, mo_derivs=mo_derivs, &
633 scf_control=scf_control, matrix_ks=ks_rmpv)
634 CALL make_mo_eig(mos, dft_control%nspins, ks_rmpv, scf_control, mo_derivs)
635 DO ispin = 1, dft_control%nspins
636 CALL get_mo_set(mo_set=mos(ispin), eigenvalues=mo_eigenvalues, homo=homo)
637 homo_lumo(ispin, 1) = mo_eigenvalues(homo)
638 END DO
639 has_homo = .true.
640 NULLIFY (unoccupied_orbs_stm, unoccupied_evals_stm)
641 IF (nlumo_stm > 0) THEN
642 ALLOCATE (unoccupied_orbs_stm(dft_control%nspins))
643 ALLOCATE (unoccupied_evals_stm(dft_control%nspins))
644 CALL make_lumo_tb(qs_env, scf_env, unoccupied_orbs_stm, unoccupied_evals_stm, &
645 nlumo_stm, nlumos)
646 END IF
647
648 CALL get_qs_env(qs_env, subsys=subsys)
649 CALL qs_subsys_get(subsys, particles=particles)
650 CALL th_stm_image(qs_env, print_key, particles, unoccupied_orbs_stm, &
651 unoccupied_evals_stm)
652
653 IF (nlumo_stm > 0) THEN
654 DO ispin = 1, dft_control%nspins
655 DEALLOCATE (unoccupied_evals_stm(ispin)%array)
656 END DO
657 DEALLOCATE (unoccupied_evals_stm)
658 CALL cp_fm_release(unoccupied_orbs_stm)
659 END IF
660 END IF
661 END IF
662 END IF
663 END IF
664
665 ! Write the density matrix
666 CALL get_qs_env(qs_env, matrix_ks_kp=matrix_ks)
667 CALL section_vals_val_get(print_section, "AO_MATRICES%OMIT_HEADERS", l_val=omit_headers)
668 IF (btest(cp_print_key_should_output(logger%iter_info, print_section, &
669 "AO_MATRICES/DENSITY"), cp_p_file)) THEN
670 iw = cp_print_key_unit_nr(logger, print_section, "AO_MATRICES/DENSITY", &
671 extension=".Log")
672 CALL section_vals_val_get(print_section, "AO_MATRICES%NDIGITS", i_val=after)
673 after = min(max(after, 1), 16)
674 DO ispin = 1, dft_control%nspins
675 DO img = 1, SIZE(matrix_p, 2)
676 CALL cp_dbcsr_write_sparse_matrix(matrix_p(ispin, img)%matrix, 4, after, qs_env, &
677 para_env, output_unit=iw, omit_headers=omit_headers)
678 END DO
679 END DO
680 CALL cp_print_key_finished_output(iw, logger, print_section, "AO_MATRICES/DENSITY")
681 END IF
682
683 ! The xTB matrix itself
684 IF (btest(cp_print_key_should_output(logger%iter_info, print_section, &
685 "AO_MATRICES/KOHN_SHAM_MATRIX"), cp_p_file)) THEN
686 iw = cp_print_key_unit_nr(logger, print_section, "AO_MATRICES/KOHN_SHAM_MATRIX", &
687 extension=".Log")
688 CALL section_vals_val_get(print_section, "AO_MATRICES%NDIGITS", i_val=after)
689 after = min(max(after, 1), 16)
690 DO ispin = 1, dft_control%nspins
691 DO img = 1, SIZE(matrix_ks, 2)
692 CALL cp_dbcsr_write_sparse_matrix(matrix_ks(ispin, img)%matrix, 4, after, qs_env, para_env, &
693 output_unit=iw, omit_headers=omit_headers)
694 END DO
695 END DO
696 CALL cp_print_key_finished_output(iw, logger, print_section, "AO_MATRICES/KOHN_SHAM_MATRIX")
697 END IF
698
699 ! these print keys are not supported in TB
700
701 ! V_XC CUBE FILE
702 print_key => section_vals_get_subs_vals(print_section, "V_XC_CUBE")
703 CALL section_vals_get(print_key, explicit=explicit)
704 IF (explicit) THEN
705 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
706 cpwarn("XC potential cube file not available for TB methods.")
707 END IF
708 END IF
709
710 ! Electric field gradients
711 print_key => section_vals_get_subs_vals(print_section, "ELECTRIC_FIELD_GRADIENT")
712 CALL section_vals_get(print_key, explicit=explicit)
713 IF (explicit) THEN
714 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
715 cpwarn("Electric field gradient not implemented for TB methods.")
716 END IF
717 END IF
718
719 ! KINETIC ENERGY
720 print_key => section_vals_get_subs_vals(print_section, "KINETIC_ENERGY")
721 CALL section_vals_get(print_key, explicit=explicit)
722 IF (explicit) THEN
723 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
724 cpwarn("Kinetic energy not available for TB methods.")
725 END IF
726 END IF
727
728 ! Xray diffraction spectrum
729 print_key => section_vals_get_subs_vals(print_section, "XRAY_DIFFRACTION_SPECTRUM")
730 CALL section_vals_get(print_key, explicit=explicit)
731 IF (explicit) THEN
732 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
733 cpwarn("Xray diffraction spectrum not implemented for TB methods.")
734 END IF
735 END IF
736
737 ! EPR Hyperfine Coupling
738 print_key => section_vals_get_subs_vals(print_section, "HYPERFINE_COUPLING_TENSOR")
739 CALL section_vals_get(print_key, explicit=explicit)
740 IF (explicit) THEN
741 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
742 cpwarn("Hyperfine Coupling not implemented for TB methods.")
743 END IF
744 END IF
745
746 ! PLUS_U
747 print_key => section_vals_get_subs_vals(print_section, "PLUS_U")
748 CALL section_vals_get(print_key, explicit=explicit)
749 IF (explicit) THEN
750 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
751 cpwarn("DFT+U method not implemented for TB methods.")
752 END IF
753 END IF
754
755 CALL write_ks_matrix_csr(qs_env, qs_env%input)
756 CALL write_s_matrix_csr(qs_env, qs_env%input)
757 CALL write_hcore_matrix_csr(qs_env, qs_env%input)
758 CALL write_p_matrix_csr(qs_env, qs_env%input)
759
760 DEALLOCATE (zcharge)
761
762 CALL timestop(handle)
763
764 END SUBROUTINE scf_post_calculation_tb
765
766! **************************************************************************************************
767!> \brief ...
768!> \param qs_env ...
769!> \param input ...
770!> \param unit_nr ...
771!> \param charges ...
772! **************************************************************************************************
773 SUBROUTINE tb_dipole(qs_env, input, unit_nr, charges)
774
775 TYPE(qs_environment_type), POINTER :: qs_env
776 TYPE(section_vals_type), POINTER :: input
777 INTEGER, INTENT(in) :: unit_nr
778 REAL(kind=dp), DIMENSION(:), INTENT(in) :: charges
779
780 CHARACTER(LEN=default_string_length) :: description, dipole_type
781 COMPLEX(KIND=dp) :: dzeta, dzphase(3), zeta, zphase(3)
782 COMPLEX(KIND=dp), DIMENSION(3) :: dggamma, ggamma
783 INTEGER :: i, iat, ikind, j, nat, reference
784 LOGICAL :: do_berry
785 REAL(kind=dp) :: charge_tot, ci(3), dci(3), dipole(3), dipole_deriv(3), drcc(3), dria(3), &
786 dtheta, gvec(3), q, rcc(3), ria(3), theta, tmp(3), via(3)
787 REAL(kind=dp), DIMENSION(:), POINTER :: ref_point
788 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
789 TYPE(cell_type), POINTER :: cell
790 TYPE(cp_result_type), POINTER :: results
791 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
792
793 NULLIFY (atomic_kind_set, cell, results)
794 CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set, &
795 particle_set=particle_set, cell=cell, results=results)
796
797 ! Reference point
798 reference = section_get_ival(input, keyword_name="REFERENCE")
799 NULLIFY (ref_point)
800 description = '[DIPOLE]'
801 CALL section_vals_val_get(input, "REF_POINT", r_vals=ref_point)
802 CALL section_vals_val_get(input, "PERIODIC", l_val=do_berry)
803
804 CALL get_reference_point(rcc, drcc, qs_env=qs_env, reference=reference, ref_point=ref_point)
805
806 ! Dipole deriv will be the derivative of the Dipole(dM/dt=\sum e_j v_j)
807 dipole_deriv = 0.0_dp
808 dipole = 0.0_dp
809 IF (do_berry) THEN
810 dipole_type = "periodic (Berry phase)"
811 rcc = pbc(rcc, cell)
812 charge_tot = 0._dp
813 charge_tot = sum(charges)
814 ria = twopi*matmul(cell%h_inv, rcc)
815 zphase = cmplx(cos(ria), sin(ria), dp)**charge_tot
816
817 dria = twopi*matmul(cell%h_inv, drcc)
818 dzphase = charge_tot*cmplx(-sin(ria), cos(ria), dp)**(charge_tot - 1.0_dp)*dria
819
820 ggamma = z_one
821 dggamma = z_zero
822 DO ikind = 1, SIZE(atomic_kind_set)
823 CALL get_atomic_kind(atomic_kind_set(ikind), natom=nat)
824 DO i = 1, nat
825 iat = atomic_kind_set(ikind)%atom_list(i)
826 ria = particle_set(iat)%r(:)
827 ria = pbc(ria, cell)
828 via = particle_set(iat)%v(:)
829 q = charges(iat)
830 DO j = 1, 3
831 gvec = twopi*cell%h_inv(j, :)
832 theta = sum(ria(:)*gvec(:))
833 dtheta = sum(via(:)*gvec(:))
834 zeta = cmplx(cos(theta), sin(theta), kind=dp)**(-q)
835 dzeta = -q*cmplx(-sin(theta), cos(theta), kind=dp)**(-q - 1.0_dp)*dtheta
836 dggamma(j) = dggamma(j)*zeta + ggamma(j)*dzeta
837 ggamma(j) = ggamma(j)*zeta
838 END DO
839 END DO
840 END DO
841 dggamma = dggamma*zphase + ggamma*dzphase
842 ggamma = ggamma*zphase
843 IF (all(real(ggamma, kind=dp) /= 0.0_dp)) THEN
844 tmp = aimag(ggamma)/real(ggamma, kind=dp)
845 ci = -atan(tmp)
846 dci = -(1.0_dp/(1.0_dp + tmp**2))* &
847 (aimag(dggamma)*real(ggamma, kind=dp) - aimag(ggamma)*real(dggamma, kind=dp))/(real(ggamma, kind=dp))**2
848 dipole = matmul(cell%hmat, ci)/twopi
849 dipole_deriv = matmul(cell%hmat, dci)/twopi
850 END IF
851 ELSE
852 dipole_type = "non-periodic"
853 DO i = 1, SIZE(particle_set)
854 ! no pbc(particle_set(i)%r(:),cell) so that the total dipole is the sum of the molecular dipoles
855 ria = particle_set(i)%r(:)
856 q = charges(i)
857 dipole = dipole + q*(ria - rcc)
858 dipole_deriv(:) = dipole_deriv(:) + q*(particle_set(i)%v(:) - drcc)
859 END DO
860 END IF
861 CALL cp_results_erase(results=results, description=description)
862 CALL put_results(results=results, description=description, &
863 values=dipole(1:3))
864 IF (unit_nr > 0) THEN
865 WRITE (unit_nr, '(/,T2,A,T31,A50)') &
866 'TB_DIPOLE| Dipole type', adjustr(trim(dipole_type))
867 WRITE (unit_nr, "(T2,A,T30,3(1X,F16.8))") "TB_DIPOLE| Ref. Point [Bohr]", rcc
868 WRITE (unit_nr, '(T2,A,T30,3(1X,F16.8))') &
869 'TB_DIPOLE| Moment [a.u.]', dipole(1:3)
870 WRITE (unit_nr, '(T2,A,T30,3(1X,F16.8))') &
871 'TB_DIPOLE| Moment [Debye]', dipole(1:3)*debye
872 WRITE (unit_nr, '(T2,A,T30,3(1X,F16.8))') &
873 'TB_DIPOLE| Derivative [a.u.]', dipole_deriv(1:3)
874 END IF
875
876 END SUBROUTINE tb_dipole
877
878! **************************************************************************************************
879!> \brief computes the MOs and calls the wavefunction mixing routine.
880!> \param qs_env ...
881!> \param dft_section ...
882!> \param scf_env ...
883!> \author Florian Schiffmann
884!> \note
885! **************************************************************************************************
886
887 SUBROUTINE wfn_mix_tb(qs_env, dft_section, scf_env)
888
889 TYPE(qs_environment_type), POINTER :: qs_env
890 TYPE(section_vals_type), POINTER :: dft_section
891 TYPE(qs_scf_env_type), POINTER :: scf_env
892
893 INTEGER :: ispin, nao, nmo, output_unit
894 REAL(dp), DIMENSION(:), POINTER :: mo_eigenvalues
895 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
896 TYPE(cp_fm_struct_type), POINTER :: ao_ao_fmstruct, ao_lumo_struct
897 TYPE(cp_fm_type) :: ks_tmp, mo_tmp, s_tmp, work
898 TYPE(cp_fm_type), DIMENSION(:), POINTER :: lumos
899 TYPE(cp_fm_type), POINTER :: mo_coeff
900 TYPE(cp_logger_type), POINTER :: logger
901 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s
902 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
903 TYPE(mp_para_env_type), POINTER :: para_env
904 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
905 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
906 TYPE(section_vals_type), POINTER :: wfn_mix_section
907
908 logger => cp_get_default_logger()
909 CALL get_qs_env(qs_env=qs_env, matrix_s=matrix_s, matrix_ks=matrix_ks, &
910 particle_set=particle_set, atomic_kind_set=atomic_kind_set, &
911 qs_kind_set=qs_kind_set, mos=mos, para_env=para_env)
912
913 wfn_mix_section => section_vals_get_subs_vals(dft_section, "PRINT%WFN_MIX")
914
915 CALL get_mo_set(mos(1), mo_coeff=mo_coeff, nao=nao)
916
917 CALL cp_fm_struct_create(fmstruct=ao_ao_fmstruct, nrow_global=nao, ncol_global=nao, &
918 template_fmstruct=mo_coeff%matrix_struct)
919 CALL cp_fm_create(s_tmp, matrix_struct=ao_ao_fmstruct)
920 CALL cp_fm_create(ks_tmp, matrix_struct=ao_ao_fmstruct)
921 CALL cp_fm_create(mo_tmp, matrix_struct=ao_ao_fmstruct)
922 CALL cp_fm_create(work, matrix_struct=ao_ao_fmstruct)
923 ALLOCATE (lumos(SIZE(mos)))
924
925 CALL copy_dbcsr_to_fm(matrix_s(1)%matrix, s_tmp)
926 CALL cp_fm_cholesky_decompose(s_tmp)
927
928 DO ispin = 1, SIZE(mos)
929 CALL get_mo_set(mos(ispin), mo_coeff=mo_coeff, eigenvalues=mo_eigenvalues, nmo=nmo)
930 CALL cp_fm_struct_create(fmstruct=ao_lumo_struct, nrow_global=nao, ncol_global=nao - nmo, &
931 template_fmstruct=mo_coeff%matrix_struct)
932
933 CALL cp_fm_create(lumos(ispin), matrix_struct=ao_lumo_struct)
934 CALL copy_dbcsr_to_fm(matrix_ks(ispin)%matrix, ks_tmp)
935 CALL cp_fm_cholesky_reduce(ks_tmp, s_tmp)
936 CALL choose_eigv_solver(ks_tmp, work, mo_eigenvalues)
937 CALL cp_fm_cholesky_restore(work, nao, s_tmp, mo_tmp, "SOLVE")
938 CALL cp_fm_to_fm_submat(mo_tmp, mo_coeff, nao, nmo, 1, 1, 1, 1)
939 CALL cp_fm_to_fm_submat(mo_tmp, lumos(ispin), nao, nao - nmo, 1, nmo + 1, 1, 1)
940
941 CALL cp_fm_struct_release(ao_lumo_struct)
942 END DO
943
944 output_unit = cp_logger_get_default_io_unit(logger)
945 CALL wfn_mix(mos, particle_set, dft_section, qs_kind_set, para_env, output_unit, &
946 unoccupied_orbs=lumos, scf_env=scf_env, matrix_s=matrix_s)
947
948 CALL cp_fm_release(lumos)
949 CALL cp_fm_release(s_tmp)
950 CALL cp_fm_release(mo_tmp)
951 CALL cp_fm_release(ks_tmp)
952 CALL cp_fm_release(work)
953 CALL cp_fm_struct_release(ao_ao_fmstruct)
954
955 END SUBROUTINE wfn_mix_tb
956
957! **************************************************************************************************
958!> \brief Gets the lumos, and eigenvalues for the lumos
959!> \param qs_env ...
960!> \param scf_env ...
961!> \param unoccupied_orbs ...
962!> \param unoccupied_evals ...
963!> \param nlumo ...
964!> \param nlumos ...
965! **************************************************************************************************
966 SUBROUTINE make_lumo_tb(qs_env, scf_env, unoccupied_orbs, unoccupied_evals, nlumo, nlumos)
967
968 TYPE(qs_environment_type), POINTER :: qs_env
969 TYPE(qs_scf_env_type), POINTER :: scf_env
970 TYPE(cp_fm_type), DIMENSION(:), POINTER :: unoccupied_orbs
971 TYPE(cp_1d_r_p_type), DIMENSION(:), INTENT(INOUT) :: unoccupied_evals
972 INTEGER :: nlumo
973 INTEGER, INTENT(OUT) :: nlumos
974
975 INTEGER :: homo, iounit, ispin, n, nao, nmo
976 TYPE(cp_blacs_env_type), POINTER :: blacs_env
977 TYPE(cp_fm_struct_type), POINTER :: fm_struct_tmp
978 TYPE(cp_fm_type), POINTER :: mo_coeff
979 TYPE(cp_logger_type), POINTER :: logger
980 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_rmpv, matrix_s
981 TYPE(dft_control_type), POINTER :: dft_control
982 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
983 TYPE(mp_para_env_type), POINTER :: para_env
984 TYPE(preconditioner_type), POINTER :: local_preconditioner
985 TYPE(scf_control_type), POINTER :: scf_control
986
987 NULLIFY (mos, ks_rmpv, scf_control, dft_control, para_env, blacs_env)
988 CALL get_qs_env(qs_env, &
989 mos=mos, &
990 matrix_ks=ks_rmpv, &
991 scf_control=scf_control, &
992 dft_control=dft_control, &
993 matrix_s=matrix_s, &
994 para_env=para_env, &
995 blacs_env=blacs_env)
996
997 logger => cp_get_default_logger()
998 iounit = cp_logger_get_default_io_unit(logger)
999
1000 DO ispin = 1, dft_control%nspins
1001 NULLIFY (unoccupied_evals(ispin)%array)
1002 ! Always write eigenvalues
1003 IF (iounit > 0) WRITE (iounit, *) " "
1004 IF (iounit > 0) WRITE (iounit, *) " Lowest Eigenvalues of the unoccupied subspace spin ", ispin
1005 IF (iounit > 0) WRITE (iounit, fmt='(1X,A)') "-----------------------------------------------------"
1006 CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, homo=homo, nao=nao, nmo=nmo)
1007 CALL cp_fm_get_info(mo_coeff, nrow_global=n)
1008 nlumos = max(1, min(nlumo, nao - nmo))
1009 IF (nlumo == -1) nlumos = nao - nmo
1010 ALLOCATE (unoccupied_evals(ispin)%array(nlumos))
1011 CALL cp_fm_struct_create(fm_struct_tmp, para_env=para_env, context=blacs_env, &
1012 nrow_global=n, ncol_global=nlumos)
1013 CALL cp_fm_create(unoccupied_orbs(ispin), fm_struct_tmp, name="lumos")
1014 CALL cp_fm_struct_release(fm_struct_tmp)
1015 CALL cp_fm_init_random(unoccupied_orbs(ispin), nlumos)
1016
1017 ! FULL_ALL has column-dependent occupied-state weights and cannot be reused here.
1018 NULLIFY (local_preconditioner)
1019 IF (ASSOCIATED(scf_env%ot_preconditioner)) THEN
1020 local_preconditioner => scf_env%ot_preconditioner(1)%preconditioner
1021 IF (local_preconditioner%in_use == ot_precond_full_all .OR. &
1022 local_preconditioner%in_use == ot_precond_full_all_covariant) THEN
1023 NULLIFY (local_preconditioner)
1024 END IF
1025 END IF
1026
1027 CALL ot_eigensolver(matrix_h=ks_rmpv(ispin)%matrix, matrix_s=matrix_s(1)%matrix, &
1028 matrix_c_fm=unoccupied_orbs(ispin), &
1029 matrix_orthogonal_space_fm=mo_coeff, &
1030 eps_gradient=scf_control%eps_lumos, &
1031 preconditioner=local_preconditioner, &
1032 iter_max=scf_control%max_iter_lumos, &
1033 size_ortho_space=nmo)
1034
1035 CALL calculate_subspace_eigenvalues(unoccupied_orbs(ispin), ks_rmpv(ispin)%matrix, &
1036 unoccupied_evals(ispin)%array, scr=iounit, &
1037 ionode=iounit > 0)
1038
1039 END DO
1040
1041 END SUBROUTINE make_lumo_tb
1042
1043! **************************************************************************************************
1044!> \brief ...
1045!> \param qs_env ...
1046! **************************************************************************************************
1047 SUBROUTINE rebuild_pw_env(qs_env)
1048
1049 TYPE(qs_environment_type), POINTER :: qs_env
1050
1051 LOGICAL :: skip_load_balance_distributed
1052 TYPE(cell_type), POINTER :: cell
1053 TYPE(dft_control_type), POINTER :: dft_control
1054 TYPE(pw_env_type), POINTER :: new_pw_env
1055 TYPE(qs_ks_env_type), POINTER :: ks_env
1056 TYPE(qs_rho_type), POINTER :: rho
1057 TYPE(task_list_type), POINTER :: task_list
1058
1059 CALL get_qs_env(qs_env, ks_env=ks_env, dft_control=dft_control, pw_env=new_pw_env)
1060 IF (.NOT. ASSOCIATED(new_pw_env)) THEN
1061 CALL pw_env_create(new_pw_env)
1062 CALL set_ks_env(ks_env, pw_env=new_pw_env)
1063 CALL pw_env_release(new_pw_env)
1064 END IF
1065 CALL get_qs_env(qs_env, pw_env=new_pw_env, dft_control=dft_control, cell=cell)
1066
1067 new_pw_env%cell_hmat = cell%hmat
1068 CALL pw_env_rebuild(new_pw_env, qs_env=qs_env)
1069
1070 NULLIFY (task_list)
1071 CALL get_ks_env(ks_env, task_list=task_list)
1072 IF (.NOT. ASSOCIATED(task_list)) THEN
1073 CALL allocate_task_list(task_list)
1074 CALL set_ks_env(ks_env, task_list=task_list)
1075 END IF
1076 skip_load_balance_distributed = dft_control%qs_control%skip_load_balance_distributed
1077 CALL generate_qs_task_list(ks_env, task_list, basis_type="ORB", &
1078 reorder_rs_grid_ranks=.true., &
1079 skip_load_balance_distributed=skip_load_balance_distributed)
1080 CALL get_qs_env(qs_env, rho=rho)
1081 CALL qs_rho_rebuild(rho, qs_env=qs_env, rebuild_ao=.false., rebuild_grids=.true.)
1082
1083 END SUBROUTINE rebuild_pw_env
1084
1085! **************************************************************************************************
1086!> \brief ...
1087!> \param qs_env ...
1088!> \param zcharge ...
1089!> \param cube_section ...
1090! **************************************************************************************************
1091 SUBROUTINE print_e_density(qs_env, zcharge, cube_section)
1092
1093 TYPE(qs_environment_type), POINTER :: qs_env
1094 REAL(kind=dp), DIMENSION(:), INTENT(IN) :: zcharge
1095 TYPE(section_vals_type), POINTER :: cube_section
1096
1097 CHARACTER(LEN=default_path_length) :: filename, mpi_filename, my_pos_cube
1098 INTEGER :: iounit, ispin, unit_nr
1099 LOGICAL :: append_cube, mpi_io
1100 REAL(kind=dp), DIMENSION(:), POINTER :: tot_rho_r
1101 TYPE(cp_logger_type), POINTER :: logger
1102 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao
1103 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp
1104 TYPE(dft_control_type), POINTER :: dft_control
1105 TYPE(particle_list_type), POINTER :: particles
1106 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g
1107 TYPE(pw_env_type), POINTER :: pw_env
1108 TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: pw_pools
1109 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1110 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r
1111 TYPE(qs_ks_env_type), POINTER :: ks_env
1112 TYPE(qs_rho_type), POINTER :: rho
1113 TYPE(qs_subsys_type), POINTER :: subsys
1114
1115 CALL get_qs_env(qs_env, dft_control=dft_control)
1116
1117 append_cube = section_get_lval(cube_section, "APPEND")
1118 my_pos_cube = "REWIND"
1119 IF (append_cube) my_pos_cube = "APPEND"
1120
1121 logger => cp_get_default_logger()
1122 iounit = cp_logger_get_default_io_unit(logger)
1123
1124 ! we need to construct the density on a realspace grid
1125 CALL get_qs_env(qs_env, ks_env=ks_env, rho=rho)
1126 NULLIFY (rho_r, rho_g, tot_rho_r)
1127 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp, &
1128 rho_r=rho_r, rho_g=rho_g, tot_rho_r=tot_rho_r)
1129 DO ispin = 1, dft_control%nspins
1130 rho_ao => rho_ao_kp(ispin, :)
1131 CALL calculate_rho_elec(matrix_p_kp=rho_ao, &
1132 rho=rho_r(ispin), &
1133 rho_gspace=rho_g(ispin), &
1134 total_rho=tot_rho_r(ispin), &
1135 ks_env=ks_env)
1136 END DO
1137 CALL qs_rho_set(rho, rho_r_valid=.true., rho_g_valid=.true.)
1138
1139 CALL get_qs_env(qs_env, subsys=subsys)
1140 CALL qs_subsys_get(subsys, particles=particles)
1141
1142 IF (dft_control%nspins > 1) THEN
1143 IF (iounit > 0) THEN
1144 WRITE (unit=iounit, fmt="(/,T2,A,T51,2F15.6)") &
1145 "Integrated alpha and beta electronic density:", tot_rho_r(1:2)
1146 END IF
1147 CALL get_qs_env(qs_env=qs_env, pw_env=pw_env)
1148 CALL pw_env_get(pw_env=pw_env, auxbas_pw_pool=auxbas_pw_pool, pw_pools=pw_pools)
1149 block
1150 TYPE(pw_r3d_rs_type) :: rho_elec_rspace
1151 CALL auxbas_pw_pool%create_pw(pw=rho_elec_rspace)
1152 CALL pw_copy(rho_r(1), rho_elec_rspace)
1153 CALL pw_axpy(rho_r(2), rho_elec_rspace)
1154 filename = "ELECTRON_DENSITY"
1155 mpi_io = .true.
1156 unit_nr = cp_print_key_unit_nr(logger, cube_section, '', &
1157 extension=".cube", middle_name=trim(filename), &
1158 file_position=my_pos_cube, log_filename=.false., mpi_io=mpi_io, &
1159 fout=mpi_filename)
1160 IF (iounit > 0) THEN
1161 IF (.NOT. mpi_io) THEN
1162 INQUIRE (unit=unit_nr, name=filename)
1163 ELSE
1164 filename = mpi_filename
1165 END IF
1166 WRITE (unit=iounit, fmt="(T2,A,/,T2,A79)") &
1167 "The sum of alpha and beta density is written in cube file format to the file:", adjustr(trim(filename))
1168 END IF
1169 CALL cp_pw_to_cube(rho_elec_rspace, unit_nr, "SUM OF ALPHA AND BETA DENSITY", &
1170 particles=particles, zeff=zcharge, stride=section_get_ivals(cube_section, "STRIDE"), &
1171 mpi_io=mpi_io)
1172 CALL cp_print_key_finished_output(unit_nr, logger, cube_section, '', mpi_io=mpi_io)
1173 CALL pw_copy(rho_r(1), rho_elec_rspace)
1174 CALL pw_axpy(rho_r(2), rho_elec_rspace, alpha=-1.0_dp)
1175 filename = "SPIN_DENSITY"
1176 mpi_io = .true.
1177 unit_nr = cp_print_key_unit_nr(logger, cube_section, '', &
1178 extension=".cube", middle_name=trim(filename), &
1179 file_position=my_pos_cube, log_filename=.false., mpi_io=mpi_io, &
1180 fout=mpi_filename)
1181 IF (iounit > 0) THEN
1182 IF (.NOT. mpi_io) THEN
1183 INQUIRE (unit=unit_nr, name=filename)
1184 ELSE
1185 filename = mpi_filename
1186 END IF
1187 WRITE (unit=iounit, fmt="(T2,A,/,T2,A79)") &
1188 "The spin density is written in cube file format to the file:", adjustr(trim(filename))
1189 END IF
1190 CALL cp_pw_to_cube(rho_elec_rspace, unit_nr, "SPIN DENSITY", &
1191 particles=particles, zeff=zcharge, &
1192 stride=section_get_ivals(cube_section, "STRIDE"), mpi_io=mpi_io)
1193 CALL cp_print_key_finished_output(unit_nr, logger, cube_section, '', mpi_io=mpi_io)
1194 CALL auxbas_pw_pool%give_back_pw(rho_elec_rspace)
1195 END block
1196 ELSE
1197 IF (iounit > 0) THEN
1198 WRITE (unit=iounit, fmt="(/,T2,A,T66,F15.6)") &
1199 "Integrated electronic density:", tot_rho_r(1)
1200 END IF
1201 filename = "ELECTRON_DENSITY"
1202 mpi_io = .true.
1203 unit_nr = cp_print_key_unit_nr(logger, cube_section, '', &
1204 extension=".cube", middle_name=trim(filename), &
1205 file_position=my_pos_cube, log_filename=.false., mpi_io=mpi_io, &
1206 fout=mpi_filename)
1207 IF (iounit > 0) THEN
1208 IF (.NOT. mpi_io) THEN
1209 INQUIRE (unit=unit_nr, name=filename)
1210 ELSE
1211 filename = mpi_filename
1212 END IF
1213 WRITE (unit=iounit, fmt="(T2,A,/,T2,A79)") &
1214 "The electron density is written in cube file format to the file:", adjustr(trim(filename))
1215 END IF
1216 CALL cp_pw_to_cube(rho_r(1), unit_nr, "ELECTRON DENSITY", &
1217 particles=particles, zeff=zcharge, &
1218 stride=section_get_ivals(cube_section, "STRIDE"), mpi_io=mpi_io)
1219 CALL cp_print_key_finished_output(unit_nr, logger, cube_section, '', mpi_io=mpi_io)
1220 END IF ! nspins
1221
1222 END SUBROUTINE print_e_density
1223! **************************************************************************************************
1224!> \brief ...
1225!> \param qs_env ...
1226!> \param zcharge ...
1227!> \param cube_section ...
1228!> \param total_density ...
1229!> \param v_hartree ...
1230!> \param efield ...
1231! **************************************************************************************************
1232 SUBROUTINE print_density_cubes(qs_env, zcharge, cube_section, total_density, v_hartree, efield)
1233
1234 TYPE(qs_environment_type), POINTER :: qs_env
1235 REAL(kind=dp), DIMENSION(:), INTENT(IN) :: zcharge
1236 TYPE(section_vals_type), POINTER :: cube_section
1237 LOGICAL, INTENT(IN), OPTIONAL :: total_density, v_hartree, efield
1238
1239 CHARACTER(len=1), DIMENSION(3), PARAMETER :: cdir = ["x", "y", "z"]
1240
1241 CHARACTER(LEN=default_path_length) :: filename, mpi_filename, my_pos_cube
1242 INTEGER :: id, iounit, ispin, nd(3), unit_nr
1243 LOGICAL :: append_cube, mpi_io, my_efield, &
1244 my_total_density, my_v_hartree
1245 REAL(kind=dp) :: total_rho_core_rspace, udvol
1246 REAL(kind=dp), DIMENSION(:), POINTER :: tot_rho_r
1247 TYPE(cell_type), POINTER :: cell
1248 TYPE(cp_logger_type), POINTER :: logger
1249 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao
1250 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp
1251 TYPE(dft_control_type), POINTER :: dft_control
1252 TYPE(particle_list_type), POINTER :: particles
1253 TYPE(pw_c1d_gs_type) :: rho_core
1254 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g
1255 TYPE(pw_env_type), POINTER :: pw_env
1256 TYPE(pw_poisson_parameter_type) :: poisson_params
1257 TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: pw_pools
1258 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1259 TYPE(pw_r3d_rs_type) :: rho_tot_rspace
1260 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r
1261 TYPE(qs_ks_env_type), POINTER :: ks_env
1262 TYPE(qs_rho_type), POINTER :: rho
1263 TYPE(qs_subsys_type), POINTER :: subsys
1264
1265 CALL get_qs_env(qs_env, cell=cell, dft_control=dft_control)
1266
1267 append_cube = section_get_lval(cube_section, "APPEND")
1268 my_pos_cube = "REWIND"
1269 IF (append_cube) my_pos_cube = "APPEND"
1270
1271 IF (PRESENT(total_density)) THEN
1272 my_total_density = total_density
1273 ELSE
1274 my_total_density = .false.
1275 END IF
1276 IF (PRESENT(v_hartree)) THEN
1277 my_v_hartree = v_hartree
1278 ELSE
1279 my_v_hartree = .false.
1280 END IF
1281 IF (PRESENT(efield)) THEN
1282 my_efield = efield
1283 ELSE
1284 my_efield = .false.
1285 END IF
1286
1287 logger => cp_get_default_logger()
1288 iounit = cp_logger_get_default_io_unit(logger)
1289
1290 ! we need to construct the density on a realspace grid
1291 CALL get_qs_env(qs_env, ks_env=ks_env, rho=rho)
1292 NULLIFY (rho_r, rho_g, tot_rho_r)
1293 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp, &
1294 rho_r=rho_r, rho_g=rho_g, tot_rho_r=tot_rho_r)
1295 DO ispin = 1, dft_control%nspins
1296 rho_ao => rho_ao_kp(ispin, :)
1297 CALL calculate_rho_elec(matrix_p_kp=rho_ao, &
1298 rho=rho_r(ispin), &
1299 rho_gspace=rho_g(ispin), &
1300 total_rho=tot_rho_r(ispin), &
1301 ks_env=ks_env)
1302 END DO
1303 CALL qs_rho_set(rho, rho_r_valid=.true., rho_g_valid=.true.)
1304
1305 CALL get_qs_env(qs_env, subsys=subsys)
1306 CALL qs_subsys_get(subsys, particles=particles)
1307
1308 CALL get_qs_env(qs_env=qs_env, pw_env=pw_env)
1309 CALL pw_env_get(pw_env=pw_env, auxbas_pw_pool=auxbas_pw_pool, pw_pools=pw_pools)
1310 CALL auxbas_pw_pool%create_pw(pw=rho_core)
1311 CALL calculate_rho_core(rho_core, total_rho_core_rspace, qs_env)
1312
1313 IF (iounit > 0) THEN
1314 WRITE (unit=iounit, fmt="(/,T2,A,T66,F15.6)") &
1315 "Integrated electronic density:", sum(tot_rho_r(:))
1316 WRITE (unit=iounit, fmt="(T2,A,T66,F15.6)") &
1317 "Integrated core density:", total_rho_core_rspace
1318 END IF
1319
1320 CALL auxbas_pw_pool%create_pw(pw=rho_tot_rspace)
1321 CALL pw_transfer(rho_core, rho_tot_rspace)
1322 DO ispin = 1, dft_control%nspins
1323 CALL pw_axpy(rho_r(ispin), rho_tot_rspace)
1324 END DO
1325
1326 IF (my_total_density) THEN
1327 filename = "TOTAL_DENSITY"
1328 mpi_io = .true.
1329 unit_nr = cp_print_key_unit_nr(logger, cube_section, '', &
1330 extension=".cube", middle_name=trim(filename), file_position=my_pos_cube, &
1331 log_filename=.false., mpi_io=mpi_io, fout=mpi_filename)
1332 IF (iounit > 0) THEN
1333 IF (.NOT. mpi_io) THEN
1334 INQUIRE (unit=unit_nr, name=filename)
1335 ELSE
1336 filename = mpi_filename
1337 END IF
1338 WRITE (unit=iounit, fmt="(T2,A,/,T2,A79)") &
1339 "The total density is written in cube file format to the file:", adjustr(trim(filename))
1340 END IF
1341 CALL cp_pw_to_cube(rho_tot_rspace, unit_nr, "TOTAL DENSITY", &
1342 particles=particles, zeff=zcharge, &
1343 stride=section_get_ivals(cube_section, "STRIDE"), mpi_io=mpi_io)
1344 CALL cp_print_key_finished_output(unit_nr, logger, cube_section, '', mpi_io=mpi_io)
1345 END IF
1346 IF (my_v_hartree .OR. my_efield) THEN
1347 block
1348 TYPE(pw_c1d_gs_type) :: rho_tot_gspace
1349 CALL auxbas_pw_pool%create_pw(pw=rho_tot_gspace)
1350 CALL pw_transfer(rho_tot_rspace, rho_tot_gspace)
1351 poisson_params%solver = pw_poisson_analytic
1352 poisson_params%periodic = cell%perd
1353 poisson_params%ewald_type = do_ewald_none
1354 block
1355 TYPE(greens_fn_type) :: green_fft
1356 TYPE(pw_grid_type), POINTER :: pwdummy
1357 NULLIFY (pwdummy)
1358 CALL pw_green_create(green_fft, poisson_params, cell%hmat, auxbas_pw_pool, pwdummy, pwdummy)
1359 rho_tot_gspace%array(:) = rho_tot_gspace%array(:)*green_fft%influence_fn%array(:)
1360 CALL pw_green_release(green_fft, auxbas_pw_pool)
1361 END block
1362 IF (my_v_hartree) THEN
1363 block
1364 TYPE(pw_r3d_rs_type) :: vhartree
1365 CALL auxbas_pw_pool%create_pw(pw=vhartree)
1366 CALL pw_transfer(rho_tot_gspace, vhartree)
1367 filename = "V_HARTREE"
1368 mpi_io = .true.
1369 unit_nr = cp_print_key_unit_nr(logger, cube_section, '', &
1370 extension=".cube", middle_name=trim(filename), file_position=my_pos_cube, &
1371 log_filename=.false., mpi_io=mpi_io, fout=mpi_filename)
1372 IF (iounit > 0) THEN
1373 IF (.NOT. mpi_io) THEN
1374 INQUIRE (unit=unit_nr, name=filename)
1375 ELSE
1376 filename = mpi_filename
1377 END IF
1378 WRITE (unit=iounit, fmt="(T2,A,/,T2,A79)") &
1379 "The Hartree potential is written in cube file format to the file:", adjustr(trim(filename))
1380 END IF
1381 CALL cp_pw_to_cube(vhartree, unit_nr, "Hartree Potential", &
1382 particles=particles, zeff=zcharge, &
1383 stride=section_get_ivals(cube_section, "STRIDE"), mpi_io=mpi_io)
1384 CALL cp_print_key_finished_output(unit_nr, logger, cube_section, '', mpi_io=mpi_io)
1385 CALL auxbas_pw_pool%give_back_pw(vhartree)
1386 END block
1387 END IF
1388 IF (my_efield) THEN
1389 block
1390 TYPE(pw_c1d_gs_type) :: vhartree
1391 CALL auxbas_pw_pool%create_pw(pw=vhartree)
1392 udvol = 1.0_dp/rho_tot_rspace%pw_grid%dvol
1393 DO id = 1, 3
1394 CALL pw_transfer(rho_tot_gspace, vhartree)
1395 nd = 0
1396 nd(id) = 1
1397 CALL pw_derive(vhartree, nd)
1398 CALL pw_transfer(vhartree, rho_tot_rspace)
1399 CALL pw_scale(rho_tot_rspace, udvol)
1400
1401 filename = "EFIELD_"//cdir(id)
1402 mpi_io = .true.
1403 unit_nr = cp_print_key_unit_nr(logger, cube_section, '', &
1404 extension=".cube", middle_name=trim(filename), file_position=my_pos_cube, &
1405 log_filename=.false., mpi_io=mpi_io, fout=mpi_filename)
1406 IF (iounit > 0) THEN
1407 IF (.NOT. mpi_io) THEN
1408 INQUIRE (unit=unit_nr, name=filename)
1409 ELSE
1410 filename = mpi_filename
1411 END IF
1412 WRITE (unit=iounit, fmt="(T2,A,/,T2,A79)") &
1413 "The Efield is written in cube file format to the file:", adjustr(trim(filename))
1414 END IF
1415 CALL cp_pw_to_cube(rho_tot_rspace, unit_nr, "EFIELD "//cdir(id), &
1416 particles=particles, zeff=zcharge, &
1417 stride=section_get_ivals(cube_section, "STRIDE"), mpi_io=mpi_io)
1418 CALL cp_print_key_finished_output(unit_nr, logger, cube_section, '', mpi_io=mpi_io)
1419 END DO
1420 CALL auxbas_pw_pool%give_back_pw(vhartree)
1421 END block
1422 END IF
1423 CALL auxbas_pw_pool%give_back_pw(rho_tot_gspace)
1424 END block
1425 END IF
1426
1427 CALL auxbas_pw_pool%give_back_pw(rho_tot_rspace)
1428 CALL auxbas_pw_pool%give_back_pw(rho_core)
1429
1430 END SUBROUTINE print_density_cubes
1431
1432! **************************************************************************************************
1433!> \brief ...
1434!> \param qs_env ...
1435!> \param zcharge ...
1436!> \param elf_section ...
1437! **************************************************************************************************
1438 SUBROUTINE print_elf(qs_env, zcharge, elf_section)
1439
1440 TYPE(qs_environment_type), POINTER :: qs_env
1441 REAL(kind=dp), DIMENSION(:), INTENT(IN) :: zcharge
1442 TYPE(section_vals_type), POINTER :: elf_section
1443
1444 CHARACTER(LEN=default_path_length) :: filename, mpi_filename, my_pos_cube, &
1445 title
1446 INTEGER :: iounit, ispin, unit_nr
1447 LOGICAL :: append_cube, mpi_io
1448 REAL(kind=dp) :: rho_cutoff
1449 REAL(kind=dp), DIMENSION(:), POINTER :: tot_rho_r
1450 TYPE(cp_logger_type), POINTER :: logger
1451 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao
1452 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp
1453 TYPE(dft_control_type), POINTER :: dft_control
1454 TYPE(particle_list_type), POINTER :: particles
1455 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g
1456 TYPE(pw_env_type), POINTER :: pw_env
1457 TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: pw_pools
1458 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1459 TYPE(pw_r3d_rs_type), ALLOCATABLE, DIMENSION(:) :: elf_r
1460 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r
1461 TYPE(qs_ks_env_type), POINTER :: ks_env
1462 TYPE(qs_rho_type), POINTER :: rho
1463 TYPE(qs_subsys_type), POINTER :: subsys
1464
1465 logger => cp_get_default_logger()
1466 iounit = cp_logger_get_default_io_unit(logger)
1467
1468 ! we need to construct the density on a realspace grid
1469 CALL get_qs_env(qs_env, dft_control=dft_control, ks_env=ks_env, rho=rho)
1470 NULLIFY (rho_r, rho_g, tot_rho_r)
1471 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp, &
1472 rho_r=rho_r, rho_g=rho_g, tot_rho_r=tot_rho_r)
1473 DO ispin = 1, dft_control%nspins
1474 rho_ao => rho_ao_kp(ispin, :)
1475 CALL calculate_rho_elec(matrix_p_kp=rho_ao, &
1476 rho=rho_r(ispin), &
1477 rho_gspace=rho_g(ispin), &
1478 total_rho=tot_rho_r(ispin), &
1479 ks_env=ks_env)
1480 END DO
1481 CALL qs_rho_set(rho, rho_r_valid=.true., rho_g_valid=.true.)
1482
1483 CALL get_qs_env(qs_env, subsys=subsys)
1484 CALL qs_subsys_get(subsys, particles=particles)
1485
1486 ALLOCATE (elf_r(dft_control%nspins))
1487 CALL get_qs_env(qs_env=qs_env, pw_env=pw_env)
1488 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, pw_pools=pw_pools)
1489 DO ispin = 1, dft_control%nspins
1490 CALL auxbas_pw_pool%create_pw(elf_r(ispin))
1491 CALL pw_zero(elf_r(ispin))
1492 END DO
1493
1494 IF (iounit > 0) THEN
1495 WRITE (unit=iounit, fmt="(/,T2,A)") &
1496 "ELF is computed on the real space grid -----"
1497 END IF
1498 rho_cutoff = section_get_rval(elf_section, "density_cutoff")
1499 CALL qs_elf_calc(qs_env, elf_r, rho_cutoff)
1500
1501 ! write ELF into cube file
1502 append_cube = section_get_lval(elf_section, "APPEND")
1503 my_pos_cube = "REWIND"
1504 IF (append_cube) my_pos_cube = "APPEND"
1505 DO ispin = 1, dft_control%nspins
1506 WRITE (filename, '(a5,I1.1)') "ELF_S", ispin
1507 WRITE (title, *) "ELF spin ", ispin
1508 mpi_io = .true.
1509 unit_nr = cp_print_key_unit_nr(logger, elf_section, '', extension=".cube", &
1510 middle_name=trim(filename), file_position=my_pos_cube, &
1511 log_filename=.false., mpi_io=mpi_io, fout=mpi_filename)
1512 IF (iounit > 0) THEN
1513 IF (.NOT. mpi_io) THEN
1514 INQUIRE (unit=unit_nr, name=filename)
1515 ELSE
1516 filename = mpi_filename
1517 END IF
1518 WRITE (unit=iounit, fmt="(T2,A,/,T2,A79)") &
1519 "ELF is written in cube file format to the file:", adjustr(trim(filename))
1520 END IF
1521
1522 CALL cp_pw_to_cube(elf_r(ispin), unit_nr, title, particles=particles, zeff=zcharge, &
1523 stride=section_get_ivals(elf_section, "STRIDE"), mpi_io=mpi_io)
1524 CALL cp_print_key_finished_output(unit_nr, logger, elf_section, '', mpi_io=mpi_io)
1525
1526 CALL auxbas_pw_pool%give_back_pw(elf_r(ispin))
1527 END DO
1528
1529 DEALLOCATE (elf_r)
1530
1531 END SUBROUTINE print_elf
1532! **************************************************************************************************
1533!> \brief ...
1534!> \param qs_env ...
1535!> \param zcharge ...
1536!> \param cube_section ...
1537! **************************************************************************************************
1538 SUBROUTINE print_mo_cubes(qs_env, zcharge, cube_section)
1539
1540 TYPE(qs_environment_type), POINTER :: qs_env
1541 REAL(kind=dp), DIMENSION(:), INTENT(IN) :: zcharge
1542 TYPE(section_vals_type), POINTER :: cube_section
1543
1544 CHARACTER(LEN=default_path_length) :: filename, my_pos_cube, title
1545 INTEGER :: homo, i, ifirst, ilast, iounit, ir, &
1546 ispin, ivector, n_rep, nhomo, nlist, &
1547 nlumo, nmo, shomo, unit_nr
1548 INTEGER, DIMENSION(:), POINTER :: list, list_index
1549 LOGICAL :: append_cube, mpi_io, write_cube
1550 REAL(kind=dp) :: homo_lumo(2, 2)
1551 REAL(kind=dp), DIMENSION(:), POINTER :: mo_eigenvalues
1552 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1553 TYPE(cell_type), POINTER :: cell
1554 TYPE(cp_fm_type), POINTER :: mo_coeff
1555 TYPE(cp_logger_type), POINTER :: logger
1556 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_rmpv, mo_derivs
1557 TYPE(dft_control_type), POINTER :: dft_control
1558 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
1559 TYPE(particle_list_type), POINTER :: particles
1560 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1561 TYPE(pw_c1d_gs_type) :: wf_g
1562 TYPE(pw_env_type), POINTER :: pw_env
1563 TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: pw_pools
1564 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1565 TYPE(pw_r3d_rs_type) :: wf_r
1566 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1567 TYPE(qs_subsys_type), POINTER :: subsys
1568 TYPE(scf_control_type), POINTER :: scf_control
1569
1570 logger => cp_get_default_logger()
1571 iounit = cp_logger_get_default_io_unit(logger)
1572
1573 CALL get_qs_env(qs_env, mos=mos, matrix_ks=ks_rmpv, scf_control=scf_control)
1574 CALL get_qs_env(qs_env, dft_control=dft_control, mo_derivs=mo_derivs)
1575 CALL make_mo_eig(mos, dft_control%nspins, ks_rmpv, scf_control, mo_derivs)
1576 NULLIFY (mo_eigenvalues)
1577 homo = 0
1578 DO ispin = 1, dft_control%nspins
1579 CALL get_mo_set(mo_set=mos(ispin), eigenvalues=mo_eigenvalues, homo=shomo)
1580 homo_lumo(ispin, 1) = mo_eigenvalues(shomo)
1581 homo = max(homo, shomo)
1582 END DO
1583 write_cube = section_get_lval(cube_section, "WRITE_CUBE")
1584 nlumo = section_get_ival(cube_section, "NLUMO")
1585 nhomo = section_get_ival(cube_section, "NHOMO")
1586 NULLIFY (list_index)
1587 CALL section_vals_val_get(cube_section, "HOMO_LIST", n_rep_val=n_rep)
1588 IF (n_rep > 0) THEN
1589 nlist = 0
1590 DO ir = 1, n_rep
1591 NULLIFY (list)
1592 CALL section_vals_val_get(cube_section, "HOMO_LIST", i_rep_val=ir, i_vals=list)
1593 IF (ASSOCIATED(list)) THEN
1594 CALL reallocate(list_index, 1, nlist + SIZE(list))
1595 DO i = 1, SIZE(list)
1596 list_index(i + nlist) = list(i)
1597 END DO
1598 nlist = nlist + SIZE(list)
1599 END IF
1600 END DO
1601 nhomo = maxval(list_index)
1602 ELSE
1603 IF (nhomo == -1) nhomo = homo
1604 nlist = homo - max(1, homo - nhomo + 1) + 1
1605 ALLOCATE (list_index(nlist))
1606 DO i = 1, nlist
1607 list_index(i) = max(1, homo - nhomo + 1) + i - 1
1608 END DO
1609 END IF
1610
1611 CALL get_qs_env(qs_env=qs_env, pw_env=pw_env)
1612 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, pw_pools=pw_pools)
1613 CALL auxbas_pw_pool%create_pw(wf_r)
1614 CALL auxbas_pw_pool%create_pw(wf_g)
1615
1616 CALL get_qs_env(qs_env, subsys=subsys)
1617 CALL qs_subsys_get(subsys, particles=particles)
1618
1619 append_cube = section_get_lval(cube_section, "APPEND")
1620 my_pos_cube = "REWIND"
1621 IF (append_cube) THEN
1622 my_pos_cube = "APPEND"
1623 END IF
1624
1625 CALL get_qs_env(qs_env=qs_env, &
1626 atomic_kind_set=atomic_kind_set, &
1627 qs_kind_set=qs_kind_set, &
1628 cell=cell, &
1629 particle_set=particle_set)
1630
1631 IF (nhomo >= 0) THEN
1632 DO ispin = 1, dft_control%nspins
1633 ! Prints the cube files of OCCUPIED ORBITALS
1634 CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, &
1635 eigenvalues=mo_eigenvalues, homo=homo, nmo=nmo)
1636 IF (write_cube) THEN
1637 DO i = 1, nlist
1638 ivector = list_index(i)
1639 IF (ivector > homo) cycle
1640 CALL calculate_wavefunction(mo_coeff, ivector, wf_r, wf_g, atomic_kind_set, qs_kind_set, &
1641 cell, dft_control, particle_set, pw_env)
1642 WRITE (filename, '(a4,I5.5,a1,I1.1)') "WFN_", ivector, "_", ispin
1643 mpi_io = .true.
1644 unit_nr = cp_print_key_unit_nr(logger, cube_section, '', extension=".cube", &
1645 middle_name=trim(filename), file_position=my_pos_cube, &
1646 log_filename=.false., mpi_io=mpi_io)
1647 WRITE (title, *) "WAVEFUNCTION ", ivector, " spin ", ispin, " i.e. HOMO - ", ivector - homo
1648 CALL cp_pw_to_cube(wf_r, unit_nr, title, particles=particles, zeff=zcharge, &
1649 stride=section_get_ivals(cube_section, "STRIDE"), mpi_io=mpi_io)
1650 CALL cp_print_key_finished_output(unit_nr, logger, cube_section, '', mpi_io=mpi_io)
1651 END DO
1652 END IF
1653 END DO
1654 END IF
1655
1656 IF (nlumo /= 0) THEN
1657 DO ispin = 1, dft_control%nspins
1658 ! Prints the cube files of UNOCCUPIED ORBITALS
1659 CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, &
1660 eigenvalues=mo_eigenvalues, homo=homo, nmo=nmo)
1661 IF (write_cube) THEN
1662 ifirst = homo + 1
1663 IF (nlumo == -1) THEN
1664 ilast = nmo
1665 ELSE
1666 ilast = ifirst + nlumo - 1
1667 ilast = min(nmo, ilast)
1668 END IF
1669 DO ivector = ifirst, ilast
1670 CALL calculate_wavefunction(mo_coeff, ivector, wf_r, wf_g, atomic_kind_set, &
1671 qs_kind_set, cell, dft_control, particle_set, pw_env)
1672 WRITE (filename, '(a4,I5.5,a1,I1.1)') "WFN_", ivector, "_", ispin
1673 mpi_io = .true.
1674 unit_nr = cp_print_key_unit_nr(logger, cube_section, '', extension=".cube", &
1675 middle_name=trim(filename), file_position=my_pos_cube, &
1676 log_filename=.false., mpi_io=mpi_io)
1677 WRITE (title, *) "WAVEFUNCTION ", ivector, " spin ", ispin, " i.e. LUMO + ", ivector - ifirst
1678 CALL cp_pw_to_cube(wf_r, unit_nr, title, particles=particles, zeff=zcharge, &
1679 stride=section_get_ivals(cube_section, "STRIDE"), mpi_io=mpi_io)
1680 CALL cp_print_key_finished_output(unit_nr, logger, cube_section, '', mpi_io=mpi_io)
1681 END DO
1682 END IF
1683 END DO
1684 END IF
1685
1686 CALL auxbas_pw_pool%give_back_pw(wf_g)
1687 CALL auxbas_pw_pool%give_back_pw(wf_r)
1688 IF (ASSOCIATED(list_index)) DEALLOCATE (list_index)
1689
1690 END SUBROUTINE print_mo_cubes
1691
1692! **************************************************************************************************
1693
1694END MODULE qs_scf_post_tb
cell_types::pbc
Definition cell_types.F:104
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:88
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:50
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:212
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:313
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:61
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:255
cp_fm_diag
used for collecting some of the diagonalization schemes available for cp_fm_type. cp_fm_power also mo...
Definition cp_fm_diag.F:17
cp_fm_diag::choose_eigv_solver
subroutine, public choose_eigv_solver(matrix, eigenvectors, eigenvalues, info)
Choose the Eigensolver depending on which library is available ELPA seems to be unstable for small sy...
Definition cp_fm_diag.F:262
cp_fm_struct
represent the structure of a full matrix
Definition cp_fm_struct.F:14
cp_fm_struct::cp_fm_struct_create
subroutine, public cp_fm_struct_create(fmstruct, para_env, context, nrow_global, ncol_global, nrow_block, ncol_block, descriptor, first_p_pos, local_leading_dimension, template_fmstruct, square_blocks, force_block)
allocates and initializes a full matrix structure
Definition cp_fm_struct.F:132
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition cp_fm_struct.F:355
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
cp_fm_types::cp_fm_get_info
subroutine, public cp_fm_get_info(matrix, name, nrow_global, ncol_global, nrow_block, ncol_block, nrow_local, ncol_local, row_indices, col_indices, local_data, context, nrow_locals, ncol_locals, matrix_struct, para_env)
returns all kind of information about the full matrix
Definition cp_fm_types.F:1038
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:1455
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, nrow, ncol, set_zero)
creates a new full matrix with the given structure
Definition cp_fm_types.F:165
cp_fm_types::cp_fm_init_random
subroutine, public cp_fm_init_random(matrix, ncol, start_col)
fills a matrix with random numbers
Definition cp_fm_types.F:452
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_logger_get_default_io_unit
integer function, public cp_logger_get_default_io_unit(logger)
returns the unit nr for the ionode (-1 on all other processors) skips as well checks if the procs cal...
Definition cp_log_handling.F:523
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
cp_output_handling
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:1073
cp_output_handling::cp_p_file
integer, parameter, public cp_p_file
Definition cp_output_handling.F:103
cp_output_handling::cp_print_key_should_output
integer function, public cp_print_key_should_output(iteration_info, basis_section, print_key_path, used_print_key, first_time)
returns what should be done with the given property if btest(res,cp_p_store) then the property should...
Definition cp_output_handling.F:345
cp_realspace_grid_cube
A wrapper around pw_to_cube() which accepts particle_list_type.
Definition cp_realspace_grid_cube.F:12
cp_realspace_grid_cube::cp_pw_to_cube
subroutine, public cp_pw_to_cube(pw, unit_nr, title, particles, zeff, stride, max_file_size_mb, zero_tails, silent, mpi_io)
...
Definition cp_realspace_grid_cube.F:48
cp_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:365
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:135
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:18
input_constants::ot_precond_full_all_covariant
integer, parameter, public ot_precond_full_all_covariant
Definition input_constants.F:533
input_constants::ot_precond_full_all
integer, parameter, public ot_precond_full_all
Definition input_constants.F:533
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_get_rval
real(kind=dp) function, public section_get_rval(section_vals, keyword_name)
...
Definition input_section_types.F:953
input_section_types::section_get_ivals
integer function, dimension(:), pointer, public section_get_ivals(section_vals, keyword_name)
...
Definition input_section_types.F:1001
input_section_types::section_get_ival
integer function, public section_get_ival(section_vals, keyword_name)
...
Definition input_section_types.F:985
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:735
input_section_types::section_vals_get
subroutine, public section_vals_get(section_vals, ref_count, n_repetition, n_subs_vals_rep, section, explicit)
returns various attributes about the section_vals
Definition input_section_types.F:708
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1052
input_section_types::section_get_lval
logical function, public section_get_lval(section_vals, keyword_name)
...
Definition input_section_types.F:1017
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
kinds::default_path_length
integer, parameter, public default_path_length
Definition kinds.F:58
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:27
molden_utils
Functions handling the MOLDEN format. Split from mode_selective.
Definition molden_utils.F:12
molden_utils::write_mos_molden
subroutine, public write_mos_molden(mos, qs_kind_set, particle_set, print_section, cell, unoccupied_orbs, unoccupied_evals, qs_env, calc_energies)
Write out the MOs in molden format for visualisation.
Definition molden_utils.F:113
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:421
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:1720
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:2869
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:124
qs_dos_utils
Utilities for broadened DOS and PDOS output.
Definition qs_dos_utils.F:11
qs_dos_utils::get_dos_pdos_flags
subroutine, public get_dos_pdos_flags(dos_section, do_dos_output, do_projected_dos, do_pdos, do_curve)
Resolve projected-DOS requests from a DOS print section.
Definition qs_dos_utils.F:151
qs_dos
Calculation and writing of density of states.
Definition qs_dos.F:14
qs_dos::calculate_dos_kp
subroutine, public calculate_dos_kp(qs_env, dft_section, write_curve_output)
Compute and write density of states (kpoints).
Definition qs_dos.F:364
qs_dos::calculate_dos
subroutine, public calculate_dos(mos, dft_section, unoccupied_evals, smearing_enabled, write_curve_output)
Compute and write density of states.
Definition qs_dos.F:67
qs_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, matrix_vhxc, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:539
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_kind_types::get_qs_kind
subroutine, public get_qs_kind(qs_kind, basis_set, basis_type, ncgf, nsgf, all_potential, tnadd_potential, gth_potential, sgp_potential, upf_potential, cneo_potential, se_parameter, dftb_parameter, xtb_parameter, dftb3_param, zatom, zeff, elec_conf, mao, lmax_dftb, alpha_core_charge, ccore_charge, core_charge, core_charge_radius, paw_proj_set, paw_atom, hard_radius, hard0_radius, max_rad_local, covalent_radius, vdw_radius, gpw_type_forced, harmonics, max_iso_not0, max_s_harm, grid_atom, ngrid_ang, ngrid_rad, lmax_rho0, dft_plus_u_atom, l_of_dft_plus_u, n_of_dft_plus_u, u_minus_j, hund_j, u_of_dft_plus_u, j_of_dft_plus_u, alpha_of_dft_plus_u, beta_of_dft_plus_u, j0_of_dft_plus_u, occupation_of_dft_plus_u, dispersion, bs_occupation, magnetization, no_optimize, addel, laddel, naddel, orbitals, max_scf, eps_scf, smear, u_ramping, u_minus_j_target, eps_u_ramping, proj_shell_charge, lr_atom, do_mtlr, u_j_loop, ao_coef, init_u_ramping_each_scf, reltmat, ghost, monovalent, floating, name, element_symbol, pao_basis_size, pao_model_file, pao_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition qs_kind_types.F:491
qs_ks_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_vhxc, 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:591
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_vhxc, 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:343
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:111
qs_pdos
Calculation and writing of projected density of states The DOS is computed per angular momentum and p...
Definition qs_pdos.F:15
qs_pdos::calculate_projected_dos_kp
subroutine, public calculate_projected_dos_kp(qs_env, dft_section, pdos_print_key, write_pdos, write_pdos_curve)
Compute and write broadened projected density of states for k-point calculations.
Definition qs_pdos.F:1073
qs_pdos::calculate_projected_dos
subroutine, public calculate_projected_dos(mo_set, atomic_kind_set, qs_kind_set, particle_set, qs_env, dft_section, ispin, xas_mittle, external_matrix_shalf, unoccupied_orbs, unoccupied_evals, pdos_print_key, write_pdos, write_pdos_curve)
Compute and write projected density of states.
Definition qs_pdos.F:155
qs_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:100
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:190
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:172
qs_scf_post_tb::rebuild_pw_env
subroutine, public rebuild_pw_env(qs_env)
...
Definition qs_scf_post_tb.F:1048
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:967
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:53
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:137
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, wall, hen, zeta, xi, kappa0, alpg, occupation, ngauss, electronegativity, chmax, en, kqat2, kcn, kq)
...
Definition xtb_types.F:206
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:758
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:172
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:176
cp_fm_struct::cp_fm_struct_type
keeps the information about the structure of a full matrix
Definition cp_fm_struct.F:82
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:114
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
cp_result_types::cp_result_type
contains arbitrary information which need to be stored
Definition cp_result_types.F:73
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:767
particle_list_types::particle_list_type
represent a list of objects
Definition particle_list_types.F:46
particle_types::particle_type
Definition particle_types.F:35
preconditioner_types::preconditioner_type
Definition preconditioner_types.F:60
pw_env_types::pw_env_type
contained for different pw related things
Definition pw_env_types.F:70
pw_grid_types::pw_grid_type
Definition pw_grid_types.F:53
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:222
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:190
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:99
qs_subsys_types::qs_subsys_type
Definition qs_subsys_types.F:56
scf_control_types::scf_control_type
Definition scf_control_types.F:132
task_list_types::task_list_type
Definition task_list_types.F:58
xtb_types::xtb_atom_type
Definition xtb_types.F:42