Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief Does all kind of post scf calculations for DFTB
10 : !> \par History
11 : !> Started as a copy from the GPW file
12 : !> - Revise MO information printout (10.05.2021, MK)
13 : !> \author JHU (03.2013)
14 : ! **************************************************************************************************
15 : MODULE qs_scf_post_tb
16 : USE atomic_kind_types, ONLY: atomic_kind_type,&
17 : get_atomic_kind
18 : USE cell_types, ONLY: cell_type,&
19 : pbc
20 : USE cp_array_utils, ONLY: cp_1d_r_p_type
21 : USE cp_blacs_env, ONLY: cp_blacs_env_type
22 : USE cp_control_types, ONLY: dft_control_type
23 : USE cp_dbcsr_api, ONLY: dbcsr_p_type,&
24 : dbcsr_type
25 : USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm
26 : USE cp_dbcsr_output, ONLY: cp_dbcsr_write_sparse_matrix
27 : USE cp_fm_cholesky, ONLY: cp_fm_cholesky_decompose,&
28 : cp_fm_cholesky_reduce,&
29 : cp_fm_cholesky_restore
30 : USE cp_fm_diag, ONLY: choose_eigv_solver
31 : USE cp_fm_struct, ONLY: cp_fm_struct_create,&
32 : cp_fm_struct_release,&
33 : cp_fm_struct_type
34 : USE cp_fm_types, ONLY: cp_fm_create,&
35 : cp_fm_get_info,&
36 : cp_fm_init_random,&
37 : cp_fm_release,&
38 : cp_fm_to_fm_submat,&
39 : cp_fm_type
40 : USE cp_log_handling, ONLY: cp_get_default_logger,&
41 : cp_logger_get_default_io_unit,&
42 : cp_logger_type
43 : USE cp_output_handling, ONLY: cp_p_file,&
44 : cp_print_key_finished_output,&
45 : cp_print_key_should_output,&
46 : cp_print_key_unit_nr
47 : USE cp_realspace_grid_cube, ONLY: cp_pw_to_cube
48 : USE cp_result_methods, ONLY: cp_results_erase,&
49 : put_results
50 : USE cp_result_types, ONLY: cp_result_type
51 : USE eeq_method, ONLY: eeq_print
52 : USE input_constants, ONLY: ot_precond_full_all
53 : USE input_section_types, ONLY: section_get_ival,&
54 : section_get_ivals,&
55 : section_get_lval,&
56 : section_get_rval,&
57 : section_vals_get,&
58 : section_vals_get_subs_vals,&
59 : section_vals_type,&
60 : section_vals_val_get
61 : USE kinds, ONLY: default_path_length,&
62 : default_string_length,&
63 : dp
64 : USE machine, ONLY: m_flush
65 : USE mathconstants, ONLY: twopi,&
66 : z_one,&
67 : z_zero
68 : USE memory_utilities, ONLY: reallocate
69 : USE message_passing, ONLY: mp_para_env_type
70 : USE molden_utils, ONLY: write_mos_molden
71 : USE moments_utils, ONLY: get_reference_point
72 : USE mulliken, ONLY: mulliken_charges
73 : USE particle_list_types, ONLY: particle_list_type
74 : USE particle_types, ONLY: particle_type
75 : USE physcon, ONLY: debye
76 : USE population_analyses, ONLY: lowdin_population_analysis
77 : USE preconditioner_types, ONLY: preconditioner_type
78 : USE pw_env_methods, ONLY: pw_env_create,&
79 : pw_env_rebuild
80 : USE pw_env_types, ONLY: pw_env_get,&
81 : pw_env_release,&
82 : pw_env_type
83 : USE pw_grid_types, ONLY: pw_grid_type
84 : USE pw_methods, ONLY: pw_axpy,&
85 : pw_copy,&
86 : pw_derive,&
87 : pw_scale,&
88 : pw_transfer,&
89 : pw_zero
90 : USE pw_poisson_types, ONLY: do_ewald_none,&
91 : greens_fn_type,&
92 : pw_green_create,&
93 : pw_green_release,&
94 : pw_poisson_analytic,&
95 : pw_poisson_parameter_type
96 : USE pw_pool_types, ONLY: pw_pool_p_type,&
97 : pw_pool_type
98 : USE pw_types, ONLY: pw_c1d_gs_type,&
99 : pw_r3d_rs_type
100 : USE qs_collocate_density, ONLY: calculate_rho_core,&
101 : calculate_rho_elec,&
102 : calculate_wavefunction
103 : USE qs_dftb_types, ONLY: qs_dftb_atom_type
104 : USE qs_dftb_utils, ONLY: get_dftb_atom_param
105 : USE qs_dos, ONLY: calculate_dos,&
106 : calculate_dos_kp
107 : USE qs_elf_methods, ONLY: qs_elf_calc
108 : USE qs_energy_window, ONLY: energy_windows
109 : USE qs_environment_types, ONLY: get_qs_env,&
110 : qs_environment_type
111 : USE qs_kind_types, ONLY: get_qs_kind,&
112 : qs_kind_type
113 : USE qs_ks_types, ONLY: get_ks_env,&
114 : qs_ks_env_type,&
115 : set_ks_env
116 : USE qs_mo_methods, ONLY: calculate_subspace_eigenvalues,&
117 : make_mo_eig
118 : USE qs_mo_occupation, ONLY: set_mo_occupation
119 : USE qs_mo_types, ONLY: get_mo_set,&
120 : mo_set_type
121 : USE qs_ot_eigensolver, ONLY: ot_eigensolver
122 : USE qs_pdos, ONLY: calculate_projected_dos
123 : USE qs_rho_methods, ONLY: qs_rho_rebuild
124 : USE qs_rho_types, ONLY: qs_rho_get,&
125 : qs_rho_set,&
126 : qs_rho_type
127 : USE qs_scf_csr_write, ONLY: write_hcore_matrix_csr,&
128 : write_ks_matrix_csr,&
129 : write_p_matrix_csr,&
130 : write_s_matrix_csr
131 : USE qs_scf_output, ONLY: qs_scf_write_mos
132 : USE qs_scf_types, ONLY: ot_method_nr,&
133 : qs_scf_env_type
134 : USE qs_scf_wfn_mix, ONLY: wfn_mix
135 : USE qs_subsys_types, ONLY: qs_subsys_get,&
136 : qs_subsys_type
137 : USE scf_control_types, ONLY: scf_control_type
138 : USE stm_images, ONLY: th_stm_image
139 : USE task_list_methods, ONLY: generate_qs_task_list
140 : USE task_list_types, ONLY: allocate_task_list,&
141 : task_list_type
142 : USE xtb_qresp, ONLY: build_xtb_qresp
143 : USE xtb_types, ONLY: get_xtb_atom_param,&
144 : xtb_atom_type
145 : #include "./base/base_uses.f90"
146 :
147 : IMPLICIT NONE
148 : PRIVATE
149 :
150 : ! Global parameters
151 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_scf_post_tb'
152 : PUBLIC :: scf_post_calculation_tb, make_lumo_tb
153 :
154 : ! **************************************************************************************************
155 :
156 : CONTAINS
157 :
158 : ! **************************************************************************************************
159 : !> \brief collects possible post - scf calculations and prints info / computes properties.
160 : !> \param qs_env ...
161 : !> \param tb_type ...
162 : !> \param no_mos ...
163 : !> \par History
164 : !> 03.2013 copy of scf_post_gpw
165 : !> \author JHU
166 : !> \note
167 : ! **************************************************************************************************
168 7672 : SUBROUTINE scf_post_calculation_tb(qs_env, tb_type, no_mos)
169 :
170 : TYPE(qs_environment_type), POINTER :: qs_env
171 : CHARACTER(LEN=*) :: tb_type
172 : LOGICAL, INTENT(IN) :: no_mos
173 :
174 : CHARACTER(len=*), PARAMETER :: routineN = 'scf_post_calculation_tb'
175 :
176 : CHARACTER(LEN=6) :: ana
177 : CHARACTER(LEN=default_string_length) :: aname
178 : INTEGER :: after, gfn_type, handle, homo, iat, iatom, ikind, img, ispin, iw, nat, natom, &
179 : nkind, nlumo_stm, nlumos, nspins, print_level, unit_nr
180 : LOGICAL :: do_cube, do_kpoints, explicit, gfn0, &
181 : has_homo, omit_headers, print_it, &
182 : rebuild, vdip
183 : REAL(KIND=dp) :: zeff
184 7672 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: mcharge, zcharge
185 : REAL(KIND=dp), DIMENSION(2, 2) :: homo_lumo
186 7672 : REAL(KIND=dp), DIMENSION(:), POINTER :: echarge, mo_eigenvalues
187 7672 : REAL(KIND=dp), DIMENSION(:, :), POINTER :: charges
188 7672 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
189 : TYPE(cell_type), POINTER :: cell
190 7672 : TYPE(cp_1d_r_p_type), DIMENSION(:), POINTER :: unoccupied_evals_stm
191 7672 : TYPE(cp_fm_type), DIMENSION(:), POINTER :: unoccupied_orbs_stm
192 : TYPE(cp_fm_type), POINTER :: mo_coeff
193 : TYPE(cp_logger_type), POINTER :: logger
194 7672 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_rmpv, mo_derivs
195 7672 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks, matrix_p, matrix_s
196 : TYPE(dbcsr_type), POINTER :: mo_coeff_deriv
197 : TYPE(dft_control_type), POINTER :: dft_control
198 7672 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
199 : TYPE(mp_para_env_type), POINTER :: para_env
200 : TYPE(particle_list_type), POINTER :: particles
201 7672 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
202 : TYPE(qs_dftb_atom_type), POINTER :: dftb_kind
203 7672 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
204 : TYPE(qs_rho_type), POINTER :: rho
205 : TYPE(qs_scf_env_type), POINTER :: scf_env
206 : TYPE(qs_subsys_type), POINTER :: subsys
207 : TYPE(scf_control_type), POINTER :: scf_control
208 : TYPE(section_vals_type), POINTER :: dft_section, moments_section, print_key, &
209 : print_section, sprint_section, &
210 : wfn_mix_section
211 : TYPE(xtb_atom_type), POINTER :: xtb_kind
212 :
213 7672 : CALL timeset(routineN, handle)
214 :
215 7672 : logger => cp_get_default_logger()
216 :
217 7672 : gfn0 = .FALSE.
218 7672 : vdip = .FALSE.
219 7672 : CALL get_qs_env(qs_env, dft_control=dft_control)
220 13246 : SELECT CASE (TRIM(tb_type))
221 : CASE ("DFTB")
222 : CASE ("xTB")
223 5574 : gfn_type = dft_control%qs_control%xtb_control%gfn_type
224 5574 : gfn0 = (gfn_type == 0)
225 5574 : vdip = dft_control%qs_control%xtb_control%var_dipole
226 : CASE DEFAULT
227 7672 : CPABORT("unknown TB type")
228 : END SELECT
229 :
230 7672 : CPASSERT(ASSOCIATED(qs_env))
231 7672 : NULLIFY (rho, para_env, matrix_s, matrix_p)
232 : CALL get_qs_env(qs_env, scf_env=scf_env, atomic_kind_set=atomic_kind_set, qs_kind_set=qs_kind_set, &
233 : rho=rho, natom=natom, para_env=para_env, &
234 7672 : particle_set=particle_set, do_kpoints=do_kpoints, matrix_s_kp=matrix_s)
235 7672 : nspins = dft_control%nspins
236 7672 : CALL qs_rho_get(rho, rho_ao_kp=matrix_p)
237 : ! Mulliken charges
238 46032 : ALLOCATE (charges(natom, nspins), mcharge(natom))
239 : !
240 7672 : CALL mulliken_charges(matrix_p, matrix_s, para_env, charges)
241 : !
242 23016 : ALLOCATE (zcharge(natom))
243 7672 : nkind = SIZE(atomic_kind_set)
244 25994 : DO ikind = 1, nkind
245 18322 : CALL get_atomic_kind(atomic_kind_set(ikind), natom=nat)
246 22588 : SELECT CASE (TRIM(tb_type))
247 : CASE ("DFTB")
248 4266 : CALL get_qs_kind(qs_kind_set(ikind), dftb_parameter=dftb_kind)
249 18322 : CALL get_dftb_atom_param(dftb_kind, zeff=zeff)
250 : CASE ("xTB")
251 14056 : CALL get_qs_kind(qs_kind_set(ikind), xtb_parameter=xtb_kind)
252 14056 : CALL get_xtb_atom_param(xtb_kind, zeff=zeff)
253 : CASE DEFAULT
254 36644 : CPABORT("unknown TB type")
255 : END SELECT
256 110030 : DO iatom = 1, nat
257 65714 : iat = atomic_kind_set(ikind)%atom_list(iatom)
258 133370 : mcharge(iat) = zeff - SUM(charges(iat, 1:nspins))
259 84036 : zcharge(iat) = zeff
260 : END DO
261 : END DO
262 :
263 7672 : dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
264 7672 : print_section => section_vals_get_subs_vals(dft_section, "PRINT")
265 :
266 : ! Mulliken
267 7672 : print_key => section_vals_get_subs_vals(print_section, "MULLIKEN")
268 7672 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
269 : unit_nr = cp_print_key_unit_nr(logger, print_section, "MULLIKEN", &
270 1112 : extension=".mulliken", log_filename=.FALSE.)
271 1112 : IF (unit_nr > 0) THEN
272 567 : WRITE (UNIT=unit_nr, FMT="(/,/,T2,A)") "MULLIKEN POPULATION ANALYSIS"
273 567 : IF (nspins == 1) THEN
274 : WRITE (UNIT=unit_nr, FMT="(/,T2,A,T70,A)") &
275 560 : " # Atom Element Kind Atomic population", " Net charge"
276 1882 : DO ikind = 1, nkind
277 1322 : CALL get_atomic_kind(atomic_kind_set(ikind), natom=nat)
278 1322 : aname = ""
279 144 : SELECT CASE (tb_type)
280 : CASE ("DFTB")
281 144 : CALL get_qs_kind(qs_kind_set(ikind), dftb_parameter=dftb_kind)
282 144 : CALL get_dftb_atom_param(dftb_kind, name=aname)
283 : CASE ("xTB")
284 1178 : CALL get_qs_kind(qs_kind_set(ikind), xtb_parameter=xtb_kind)
285 1178 : CALL get_xtb_atom_param(xtb_kind, symbol=aname)
286 : CASE DEFAULT
287 1322 : CPABORT("unknown TB type")
288 : END SELECT
289 1322 : ana = ADJUSTR(TRIM(ADJUSTL(aname)))
290 6597 : DO iatom = 1, nat
291 3393 : iat = atomic_kind_set(ikind)%atom_list(iatom)
292 : WRITE (UNIT=unit_nr, &
293 : FMT="(T2,I7,5X,A6,I6,T39,F12.6,T69,F12.6)") &
294 4715 : iat, ADJUSTL(ana), ikind, charges(iat, 1), mcharge(iat)
295 : END DO
296 : END DO
297 : WRITE (UNIT=unit_nr, &
298 : FMT="(T2,A,T39,F12.6,T69,F12.6,/)") &
299 7346 : "# Total charge", SUM(charges(:, 1)), SUM(mcharge(:))
300 : ELSE
301 : WRITE (UNIT=unit_nr, FMT="(/,T2,A)") &
302 7 : "# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment"
303 21 : DO ikind = 1, nkind
304 14 : CALL get_atomic_kind(atomic_kind_set(ikind), natom=nat)
305 14 : aname = ""
306 3 : SELECT CASE (tb_type)
307 : CASE ("DFTB")
308 3 : CALL get_qs_kind(qs_kind_set(ikind), dftb_parameter=dftb_kind)
309 3 : CALL get_dftb_atom_param(dftb_kind, name=aname)
310 : CASE ("xTB")
311 11 : CALL get_qs_kind(qs_kind_set(ikind), xtb_parameter=xtb_kind)
312 11 : CALL get_xtb_atom_param(xtb_kind, symbol=aname)
313 : CASE DEFAULT
314 14 : CPABORT("unknown TB type")
315 : END SELECT
316 14 : ana = ADJUSTR(TRIM(ADJUSTL(aname)))
317 62 : DO iatom = 1, nat
318 27 : iat = atomic_kind_set(ikind)%atom_list(iatom)
319 : WRITE (UNIT=unit_nr, &
320 : FMT="(T2,I6,3X,A6,I6,T29,4(1X,F12.6))") &
321 27 : iat, ADJUSTL(ana), ikind, charges(iat, 1:2), mcharge(iat), &
322 68 : charges(iat, 1) - charges(iat, 2)
323 : END DO
324 : END DO
325 : WRITE (UNIT=unit_nr, &
326 : FMT="(T2,A,T29,4(1X,F12.6),/)") &
327 88 : "# Total charge and spin", SUM(charges(:, 1)), SUM(charges(:, 2)), SUM(mcharge(:))
328 : END IF
329 567 : CALL m_flush(unit_nr)
330 : END IF
331 1112 : CALL cp_print_key_finished_output(unit_nr, logger, print_key)
332 : END IF
333 :
334 : ! Compute the Lowdin charges
335 7672 : print_key => section_vals_get_subs_vals(print_section, "LOWDIN")
336 7672 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
337 42 : SELECT CASE (tb_type)
338 : CASE ("DFTB")
339 42 : CPWARN("Lowdin population analysis not implemented for DFTB method.")
340 : CASE ("xTB")
341 : unit_nr = cp_print_key_unit_nr(logger, print_section, "LOWDIN", extension=".lowdin", &
342 26 : log_filename=.FALSE.)
343 26 : print_level = 1
344 26 : CALL section_vals_val_get(print_key, "PRINT_GOP", l_val=print_it)
345 26 : IF (print_it) print_level = 2
346 26 : CALL section_vals_val_get(print_key, "PRINT_ALL", l_val=print_it)
347 26 : IF (print_it) print_level = 3
348 26 : IF (do_kpoints) THEN
349 2 : CPWARN("Lowdin charges not implemented for k-point calculations!")
350 : ELSE
351 24 : CALL lowdin_population_analysis(qs_env, unit_nr, print_level)
352 : END IF
353 26 : CALL cp_print_key_finished_output(unit_nr, logger, print_section, "LOWDIN")
354 : CASE DEFAULT
355 120 : CPABORT("unknown TB type")
356 : END SELECT
357 : END IF
358 :
359 : ! EEQ Charges
360 7672 : print_key => section_vals_get_subs_vals(print_section, "EEQ_CHARGES")
361 7672 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
362 : unit_nr = cp_print_key_unit_nr(logger, print_section, "EEQ_CHARGES", &
363 4 : extension=".eeq", log_filename=.FALSE.)
364 4 : CALL eeq_print(qs_env, unit_nr, print_level, ext=gfn0)
365 4 : CALL cp_print_key_finished_output(unit_nr, logger, print_key)
366 : END IF
367 :
368 : ! Hirshfeld
369 7672 : print_key => section_vals_get_subs_vals(print_section, "HIRSHFELD")
370 7672 : CALL section_vals_get(print_key, explicit=explicit)
371 7672 : IF (explicit) THEN
372 0 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
373 0 : CPWARN("Hirshfeld charges not available for TB methods.")
374 : END IF
375 : END IF
376 :
377 : ! MAO
378 7672 : print_key => section_vals_get_subs_vals(print_section, "MAO_ANALYSIS")
379 7672 : CALL section_vals_get(print_key, explicit=explicit)
380 7672 : IF (explicit) THEN
381 0 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
382 0 : CPWARN("MAO analysis not available for TB methods.")
383 : END IF
384 : END IF
385 :
386 : ! ED
387 7672 : print_key => section_vals_get_subs_vals(print_section, "ENERGY_DECOMPOSITION_ANALYSIS")
388 7672 : CALL section_vals_get(print_key, explicit=explicit)
389 7672 : IF (explicit) THEN
390 0 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
391 0 : CPWARN("ED analysis not available for TB methods.")
392 : END IF
393 : END IF
394 :
395 : ! Dipole Moments
396 7672 : print_key => section_vals_get_subs_vals(print_section, "MOMENTS")
397 7672 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
398 : unit_nr = cp_print_key_unit_nr(logger, print_section, "MOMENTS", &
399 988 : extension=".data", middle_name="tb_dipole", log_filename=.FALSE.)
400 988 : moments_section => section_vals_get_subs_vals(print_section, "MOMENTS")
401 988 : IF (gfn0) THEN
402 156 : NULLIFY (echarge)
403 156 : CALL get_qs_env(qs_env, eeq=echarge)
404 156 : CPASSERT(ASSOCIATED(echarge))
405 156 : IF (vdip) THEN
406 56 : CALL build_xtb_qresp(qs_env, mcharge)
407 280 : mcharge(1:natom) = echarge(1:natom) - mcharge(1:natom)
408 : END IF
409 156 : CALL tb_dipole(qs_env, moments_section, unit_nr, mcharge)
410 : ELSE
411 832 : CALL tb_dipole(qs_env, moments_section, unit_nr, mcharge)
412 : END IF
413 988 : CALL cp_print_key_finished_output(unit_nr, logger, print_key)
414 : END IF
415 :
416 7672 : DEALLOCATE (charges, mcharge)
417 :
418 : ! MO
419 7672 : IF (.NOT. no_mos) THEN
420 7542 : print_key => section_vals_get_subs_vals(print_section, "MO")
421 7542 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
422 146 : CALL qs_scf_write_mos(qs_env, scf_env, final_mos=.TRUE.)
423 146 : IF (.NOT. do_kpoints) THEN
424 100 : SELECT CASE (tb_type)
425 : CASE ("DFTB")
426 : CASE ("xTB")
427 100 : sprint_section => section_vals_get_subs_vals(dft_section, "PRINT%MO_MOLDEN")
428 100 : CALL get_qs_env(qs_env, mos=mos, cell=cell)
429 100 : CALL write_mos_molden(mos, qs_kind_set, particle_set, sprint_section, cell=cell)
430 : CASE DEFAULT
431 142 : CPABORT("Unknown TB type")
432 : END SELECT
433 : END IF
434 : END IF
435 : END IF
436 :
437 : ! Wavefunction mixing
438 7672 : IF (.NOT. no_mos) THEN
439 7542 : wfn_mix_section => section_vals_get_subs_vals(dft_section, "PRINT%WFN_MIX")
440 7542 : CALL section_vals_get(wfn_mix_section, explicit=explicit)
441 7542 : IF (explicit .AND. .NOT. qs_env%run_rtp) CALL wfn_mix_tb(qs_env, dft_section, scf_env)
442 : END IF
443 :
444 7672 : IF (.NOT. no_mos) THEN
445 7542 : print_key => section_vals_get_subs_vals(print_section, "DOS")
446 7542 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
447 4 : IF (do_kpoints) THEN
448 2 : CALL calculate_dos_kp(qs_env, dft_section)
449 : ELSE
450 2 : CALL get_qs_env(qs_env, mos=mos)
451 2 : CALL calculate_dos(mos, dft_section)
452 : END IF
453 : END IF
454 : END IF
455 :
456 : ! PDOS
457 7672 : IF (.NOT. no_mos) THEN
458 7542 : print_key => section_vals_get_subs_vals(print_section, "PDOS")
459 7542 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
460 20 : IF (do_kpoints) THEN
461 14 : CPWARN("Projected density of states not implemented for k-points.")
462 : ELSE
463 6 : CALL get_qs_env(qs_env, mos=mos, matrix_ks=ks_rmpv)
464 12 : DO ispin = 1, dft_control%nspins
465 6 : IF (scf_env%method == ot_method_nr) THEN
466 : CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, &
467 0 : eigenvalues=mo_eigenvalues)
468 0 : IF (ASSOCIATED(qs_env%mo_derivs)) THEN
469 0 : mo_coeff_deriv => qs_env%mo_derivs(ispin)%matrix
470 : ELSE
471 0 : mo_coeff_deriv => NULL()
472 : END IF
473 : CALL calculate_subspace_eigenvalues(mo_coeff, ks_rmpv(ispin)%matrix, mo_eigenvalues, &
474 : do_rotation=.TRUE., &
475 0 : co_rotate_dbcsr=mo_coeff_deriv)
476 0 : CALL set_mo_occupation(mo_set=mos(ispin))
477 : END IF
478 12 : IF (dft_control%nspins == 2) THEN
479 : CALL calculate_projected_dos(mos(ispin), atomic_kind_set, &
480 0 : qs_kind_set, particle_set, qs_env, dft_section, ispin=ispin)
481 : ELSE
482 : CALL calculate_projected_dos(mos(ispin), atomic_kind_set, &
483 6 : qs_kind_set, particle_set, qs_env, dft_section)
484 : END IF
485 : END DO
486 : END IF
487 : END IF
488 : END IF
489 :
490 : ! can we do CUBE files?
491 : SELECT CASE (tb_type)
492 : CASE ("DFTB")
493 : do_cube = .FALSE.
494 5574 : rebuild = .FALSE.
495 : CASE ("xTB")
496 5574 : do_cube = .TRUE.
497 5574 : rebuild = .TRUE.
498 : CASE DEFAULT
499 7672 : CPABORT("unknown TB type")
500 : END SELECT
501 :
502 : ! Energy Windows for LS code
503 7672 : print_key => section_vals_get_subs_vals(print_section, "ENERGY_WINDOWS")
504 7672 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
505 68 : IF (do_cube) THEN
506 26 : IF (do_kpoints) THEN
507 2 : CPWARN("Energy Windows not implemented for k-points.")
508 : ELSE
509 : IF (rebuild) THEN
510 24 : CALL rebuild_pw_env(qs_env)
511 : rebuild = .FALSE.
512 : END IF
513 24 : CALL energy_windows(qs_env)
514 : END IF
515 : ELSE
516 42 : CPWARN("Energy Windows not implemented for TB methods.")
517 : END IF
518 : END IF
519 :
520 : ! DENSITY CUBE FILE
521 7672 : print_key => section_vals_get_subs_vals(print_section, "E_DENSITY_CUBE")
522 7672 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
523 66 : IF (do_cube) THEN
524 24 : IF (rebuild) THEN
525 2 : CALL rebuild_pw_env(qs_env)
526 2 : rebuild = .FALSE.
527 : END IF
528 24 : CALL print_e_density(qs_env, zcharge, print_key)
529 : ELSE
530 42 : CPWARN("Electronic density cube file not implemented for TB methods.")
531 : END IF
532 : END IF
533 :
534 : ! TOTAL DENSITY CUBE FILE
535 7672 : print_key => section_vals_get_subs_vals(print_section, "TOT_DENSITY_CUBE")
536 7672 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
537 68 : IF (do_cube) THEN
538 26 : IF (rebuild) THEN
539 2 : CALL rebuild_pw_env(qs_env)
540 2 : rebuild = .FALSE.
541 : END IF
542 26 : CALL print_density_cubes(qs_env, zcharge, print_key, total_density=.TRUE.)
543 : ELSE
544 42 : CPWARN("Total density cube file not implemented for TB methods.")
545 : END IF
546 : END IF
547 :
548 : ! V_Hartree CUBE FILE
549 7672 : print_key => section_vals_get_subs_vals(print_section, "V_HARTREE_CUBE")
550 7672 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
551 66 : IF (do_cube) THEN
552 24 : IF (rebuild) THEN
553 0 : CALL rebuild_pw_env(qs_env)
554 0 : rebuild = .FALSE.
555 : END IF
556 24 : CALL print_density_cubes(qs_env, zcharge, print_key, v_hartree=.TRUE.)
557 : ELSE
558 42 : CPWARN("Hartree potential cube file not implemented for TB methods.")
559 : END IF
560 : END IF
561 :
562 : ! EFIELD CUBE FILE
563 7672 : print_key => section_vals_get_subs_vals(print_section, "EFIELD_CUBE")
564 7672 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
565 66 : IF (do_cube) THEN
566 24 : IF (rebuild) THEN
567 0 : CALL rebuild_pw_env(qs_env)
568 0 : rebuild = .FALSE.
569 : END IF
570 24 : CALL print_density_cubes(qs_env, zcharge, print_key, efield=.TRUE.)
571 : ELSE
572 42 : CPWARN("Efield cube file not implemented for TB methods.")
573 : END IF
574 : END IF
575 :
576 : ! ELF
577 7672 : print_key => section_vals_get_subs_vals(print_section, "ELF_CUBE")
578 7672 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
579 66 : IF (do_cube) THEN
580 24 : IF (rebuild) THEN
581 0 : CALL rebuild_pw_env(qs_env)
582 0 : rebuild = .FALSE.
583 : END IF
584 24 : CALL print_elf(qs_env, zcharge, print_key)
585 : ELSE
586 42 : CPWARN("ELF not implemented for TB methods.")
587 : END IF
588 : END IF
589 :
590 : ! MO CUBES
591 7672 : IF (.NOT. no_mos) THEN
592 7542 : print_key => section_vals_get_subs_vals(print_section, "MO_CUBES")
593 7542 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
594 66 : IF (do_cube) THEN
595 24 : IF (rebuild) THEN
596 2 : CALL rebuild_pw_env(qs_env)
597 2 : rebuild = .FALSE.
598 : END IF
599 24 : CALL print_mo_cubes(qs_env, zcharge, print_key)
600 : ELSE
601 42 : CPWARN("Printing of MO cube files not implemented for TB methods.")
602 : END IF
603 : END IF
604 : END IF
605 :
606 : ! STM
607 7672 : IF (.NOT. no_mos) THEN
608 7542 : print_key => section_vals_get_subs_vals(print_section, "STM")
609 7542 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
610 4 : IF (do_cube) THEN
611 4 : IF (rebuild) THEN
612 2 : CALL rebuild_pw_env(qs_env)
613 2 : rebuild = .FALSE.
614 : END IF
615 4 : IF (do_kpoints) THEN
616 0 : CPWARN("STM not implemented for k-point calculations!")
617 : ELSE
618 4 : nlumo_stm = section_get_ival(print_key, "NLUMO")
619 4 : CPASSERT(.NOT. dft_control%restricted)
620 : CALL get_qs_env(qs_env, mos=mos, mo_derivs=mo_derivs, &
621 4 : scf_control=scf_control, matrix_ks=ks_rmpv)
622 4 : CALL make_mo_eig(mos, dft_control%nspins, ks_rmpv, scf_control, mo_derivs)
623 8 : DO ispin = 1, dft_control%nspins
624 4 : CALL get_mo_set(mo_set=mos(ispin), eigenvalues=mo_eigenvalues, homo=homo)
625 8 : homo_lumo(ispin, 1) = mo_eigenvalues(homo)
626 : END DO
627 4 : has_homo = .TRUE.
628 4 : NULLIFY (unoccupied_orbs_stm, unoccupied_evals_stm)
629 4 : IF (nlumo_stm > 0) THEN
630 8 : ALLOCATE (unoccupied_orbs_stm(dft_control%nspins))
631 8 : ALLOCATE (unoccupied_evals_stm(dft_control%nspins))
632 : CALL make_lumo_tb(qs_env, scf_env, unoccupied_orbs_stm, unoccupied_evals_stm, &
633 2 : nlumo_stm, nlumos)
634 : END IF
635 :
636 4 : CALL get_qs_env(qs_env, subsys=subsys)
637 4 : CALL qs_subsys_get(subsys, particles=particles)
638 : CALL th_stm_image(qs_env, print_key, particles, unoccupied_orbs_stm, &
639 4 : unoccupied_evals_stm)
640 :
641 4 : IF (nlumo_stm > 0) THEN
642 4 : DO ispin = 1, dft_control%nspins
643 4 : DEALLOCATE (unoccupied_evals_stm(ispin)%array)
644 : END DO
645 2 : DEALLOCATE (unoccupied_evals_stm)
646 2 : CALL cp_fm_release(unoccupied_orbs_stm)
647 : END IF
648 : END IF
649 : END IF
650 : END IF
651 : END IF
652 :
653 : ! Write the density matrix
654 7672 : CALL get_qs_env(qs_env, matrix_ks_kp=matrix_ks)
655 7672 : CALL section_vals_val_get(print_section, "AO_MATRICES%OMIT_HEADERS", l_val=omit_headers)
656 7672 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_section, &
657 : "AO_MATRICES/DENSITY"), cp_p_file)) THEN
658 : iw = cp_print_key_unit_nr(logger, print_section, "AO_MATRICES/DENSITY", &
659 50 : extension=".Log")
660 50 : CALL section_vals_val_get(print_section, "AO_MATRICES%NDIGITS", i_val=after)
661 50 : after = MIN(MAX(after, 1), 16)
662 100 : DO ispin = 1, dft_control%nspins
663 150 : DO img = 1, SIZE(matrix_p, 2)
664 : CALL cp_dbcsr_write_sparse_matrix(matrix_p(ispin, img)%matrix, 4, after, qs_env, &
665 100 : para_env, output_unit=iw, omit_headers=omit_headers)
666 : END DO
667 : END DO
668 50 : CALL cp_print_key_finished_output(iw, logger, print_section, "AO_MATRICES/DENSITY")
669 : END IF
670 :
671 : ! The xTB matrix itself
672 7672 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_section, &
673 : "AO_MATRICES/KOHN_SHAM_MATRIX"), cp_p_file)) THEN
674 : iw = cp_print_key_unit_nr(logger, print_section, "AO_MATRICES/KOHN_SHAM_MATRIX", &
675 50 : extension=".Log")
676 50 : CALL section_vals_val_get(print_section, "AO_MATRICES%NDIGITS", i_val=after)
677 50 : after = MIN(MAX(after, 1), 16)
678 100 : DO ispin = 1, dft_control%nspins
679 150 : DO img = 1, SIZE(matrix_ks, 2)
680 : CALL cp_dbcsr_write_sparse_matrix(matrix_ks(ispin, img)%matrix, 4, after, qs_env, para_env, &
681 100 : output_unit=iw, omit_headers=omit_headers)
682 : END DO
683 : END DO
684 50 : CALL cp_print_key_finished_output(iw, logger, print_section, "AO_MATRICES/KOHN_SHAM_MATRIX")
685 : END IF
686 :
687 : ! these print keys are not supported in TB
688 :
689 : ! V_XC CUBE FILE
690 7672 : print_key => section_vals_get_subs_vals(print_section, "V_XC_CUBE")
691 7672 : CALL section_vals_get(print_key, explicit=explicit)
692 7672 : IF (explicit) THEN
693 0 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
694 0 : CPWARN("XC potential cube file not available for TB methods.")
695 : END IF
696 : END IF
697 :
698 : ! Electric field gradients
699 7672 : print_key => section_vals_get_subs_vals(print_section, "ELECTRIC_FIELD_GRADIENT")
700 7672 : CALL section_vals_get(print_key, explicit=explicit)
701 7672 : IF (explicit) THEN
702 0 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
703 0 : CPWARN("Electric field gradient not implemented for TB methods.")
704 : END IF
705 : END IF
706 :
707 : ! KINETIC ENERGY
708 7672 : print_key => section_vals_get_subs_vals(print_section, "KINETIC_ENERGY")
709 7672 : CALL section_vals_get(print_key, explicit=explicit)
710 7672 : IF (explicit) THEN
711 0 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
712 0 : CPWARN("Kinetic energy not available for TB methods.")
713 : END IF
714 : END IF
715 :
716 : ! Xray diffraction spectrum
717 7672 : print_key => section_vals_get_subs_vals(print_section, "XRAY_DIFFRACTION_SPECTRUM")
718 7672 : CALL section_vals_get(print_key, explicit=explicit)
719 7672 : IF (explicit) THEN
720 0 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
721 0 : CPWARN("Xray diffraction spectrum not implemented for TB methods.")
722 : END IF
723 : END IF
724 :
725 : ! EPR Hyperfine Coupling
726 7672 : print_key => section_vals_get_subs_vals(print_section, "HYPERFINE_COUPLING_TENSOR")
727 7672 : CALL section_vals_get(print_key, explicit=explicit)
728 7672 : IF (explicit) THEN
729 0 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
730 0 : CPWARN("Hyperfine Coupling not implemented for TB methods.")
731 : END IF
732 : END IF
733 :
734 : ! PLUS_U
735 7672 : print_key => section_vals_get_subs_vals(print_section, "PLUS_U")
736 7672 : CALL section_vals_get(print_key, explicit=explicit)
737 7672 : IF (explicit) THEN
738 0 : IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
739 0 : CPWARN("DFT+U method not implemented for TB methods.")
740 : END IF
741 : END IF
742 :
743 7672 : CALL write_ks_matrix_csr(qs_env, qs_env%input)
744 7672 : CALL write_s_matrix_csr(qs_env, qs_env%input)
745 7672 : CALL write_hcore_matrix_csr(qs_env, qs_env%input)
746 7672 : CALL write_p_matrix_csr(qs_env, qs_env%input)
747 :
748 7672 : DEALLOCATE (zcharge)
749 :
750 7672 : CALL timestop(handle)
751 :
752 84392 : END SUBROUTINE scf_post_calculation_tb
753 :
754 : ! **************************************************************************************************
755 : !> \brief ...
756 : !> \param qs_env ...
757 : !> \param input ...
758 : !> \param unit_nr ...
759 : !> \param charges ...
760 : ! **************************************************************************************************
761 988 : SUBROUTINE tb_dipole(qs_env, input, unit_nr, charges)
762 :
763 : TYPE(qs_environment_type), POINTER :: qs_env
764 : TYPE(section_vals_type), POINTER :: input
765 : INTEGER, INTENT(in) :: unit_nr
766 : REAL(KIND=dp), DIMENSION(:), INTENT(in) :: charges
767 :
768 : CHARACTER(LEN=default_string_length) :: description, dipole_type
769 : COMPLEX(KIND=dp) :: dzeta, dzphase(3), zeta, zphase(3)
770 : COMPLEX(KIND=dp), DIMENSION(3) :: dggamma, ggamma
771 : INTEGER :: i, iat, ikind, j, nat, reference
772 : LOGICAL :: do_berry
773 : REAL(KIND=dp) :: charge_tot, ci(3), dci(3), dipole(3), dipole_deriv(3), drcc(3), dria(3), &
774 : dtheta, gvec(3), q, rcc(3), ria(3), theta, tmp(3), via(3)
775 988 : REAL(KIND=dp), DIMENSION(:), POINTER :: ref_point
776 988 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
777 : TYPE(cell_type), POINTER :: cell
778 : TYPE(cp_result_type), POINTER :: results
779 988 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
780 :
781 988 : NULLIFY (atomic_kind_set, cell, results)
782 : CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set, &
783 988 : particle_set=particle_set, cell=cell, results=results)
784 :
785 : ! Reference point
786 988 : reference = section_get_ival(input, keyword_name="REFERENCE")
787 988 : NULLIFY (ref_point)
788 988 : description = '[DIPOLE]'
789 988 : CALL section_vals_val_get(input, "REF_POINT", r_vals=ref_point)
790 988 : CALL section_vals_val_get(input, "PERIODIC", l_val=do_berry)
791 :
792 988 : CALL get_reference_point(rcc, drcc, qs_env=qs_env, reference=reference, ref_point=ref_point)
793 :
794 : ! Dipole deriv will be the derivative of the Dipole(dM/dt=\sum e_j v_j)
795 988 : dipole_deriv = 0.0_dp
796 988 : dipole = 0.0_dp
797 988 : IF (do_berry) THEN
798 620 : dipole_type = "periodic (Berry phase)"
799 2480 : rcc = pbc(rcc, cell)
800 620 : charge_tot = 0._dp
801 3950 : charge_tot = SUM(charges)
802 9920 : ria = twopi*MATMUL(cell%h_inv, rcc)
803 2480 : zphase = CMPLX(COS(ria), SIN(ria), dp)**charge_tot
804 :
805 9920 : dria = twopi*MATMUL(cell%h_inv, drcc)
806 2480 : dzphase = charge_tot*CMPLX(-SIN(ria), COS(ria), dp)**(charge_tot - 1.0_dp)*dria
807 :
808 2480 : ggamma = z_one
809 620 : dggamma = z_zero
810 2084 : DO ikind = 1, SIZE(atomic_kind_set)
811 1464 : CALL get_atomic_kind(atomic_kind_set(ikind), natom=nat)
812 5414 : DO i = 1, nat
813 3330 : iat = atomic_kind_set(ikind)%atom_list(i)
814 13320 : ria = particle_set(iat)%r(:)
815 13320 : ria = pbc(ria, cell)
816 13320 : via = particle_set(iat)%v(:)
817 3330 : q = charges(iat)
818 14784 : DO j = 1, 3
819 39960 : gvec = twopi*cell%h_inv(j, :)
820 39960 : theta = SUM(ria(:)*gvec(:))
821 39960 : dtheta = SUM(via(:)*gvec(:))
822 9990 : zeta = CMPLX(COS(theta), SIN(theta), KIND=dp)**(-q)
823 9990 : dzeta = -q*CMPLX(-SIN(theta), COS(theta), KIND=dp)**(-q - 1.0_dp)*dtheta
824 9990 : dggamma(j) = dggamma(j)*zeta + ggamma(j)*dzeta
825 13320 : ggamma(j) = ggamma(j)*zeta
826 : END DO
827 : END DO
828 : END DO
829 2480 : dggamma = dggamma*zphase + ggamma*dzphase
830 2480 : ggamma = ggamma*zphase
831 2480 : IF (ALL(REAL(ggamma, KIND=dp) /= 0.0_dp)) THEN
832 2480 : tmp = AIMAG(ggamma)/REAL(ggamma, KIND=dp)
833 2480 : ci = -ATAN(tmp)
834 : dci = -(1.0_dp/(1.0_dp + tmp**2))* &
835 2480 : (AIMAG(dggamma)*REAL(ggamma, KIND=dp) - AIMAG(ggamma)*REAL(dggamma, KIND=dp))/(REAL(ggamma, KIND=dp))**2
836 9920 : dipole = MATMUL(cell%hmat, ci)/twopi
837 9920 : dipole_deriv = MATMUL(cell%hmat, dci)/twopi
838 : END IF
839 : ELSE
840 368 : dipole_type = "non-periodic"
841 1714 : DO i = 1, SIZE(particle_set)
842 : ! no pbc(particle_set(i)%r(:),cell) so that the total dipole is the sum of the molecular dipoles
843 5384 : ria = particle_set(i)%r(:)
844 1346 : q = charges(i)
845 5384 : dipole = dipole + q*(ria - rcc)
846 5752 : dipole_deriv(:) = dipole_deriv(:) + q*(particle_set(i)%v(:) - drcc)
847 : END DO
848 : END IF
849 988 : CALL cp_results_erase(results=results, description=description)
850 : CALL put_results(results=results, description=description, &
851 988 : values=dipole(1:3))
852 988 : IF (unit_nr > 0) THEN
853 : WRITE (unit_nr, '(/,T2,A,T31,A50)') &
854 534 : 'TB_DIPOLE| Dipole type', ADJUSTR(TRIM(dipole_type))
855 534 : WRITE (unit_nr, "(T2,A,T30,3(1X,F16.8))") "TB_DIPOLE| Ref. Point [Bohr]", rcc
856 : WRITE (unit_nr, '(T2,A,T30,3(1X,F16.8))') &
857 534 : 'TB_DIPOLE| Moment [a.u.]', dipole(1:3)
858 : WRITE (unit_nr, '(T2,A,T30,3(1X,F16.8))') &
859 2136 : 'TB_DIPOLE| Moment [Debye]', dipole(1:3)*debye
860 : WRITE (unit_nr, '(T2,A,T30,3(1X,F16.8))') &
861 534 : 'TB_DIPOLE| Derivative [a.u.]', dipole_deriv(1:3)
862 : END IF
863 :
864 988 : END SUBROUTINE tb_dipole
865 :
866 : ! **************************************************************************************************
867 : !> \brief computes the MOs and calls the wavefunction mixing routine.
868 : !> \param qs_env ...
869 : !> \param dft_section ...
870 : !> \param scf_env ...
871 : !> \author Florian Schiffmann
872 : !> \note
873 : ! **************************************************************************************************
874 :
875 2 : SUBROUTINE wfn_mix_tb(qs_env, dft_section, scf_env)
876 :
877 : TYPE(qs_environment_type), POINTER :: qs_env
878 : TYPE(section_vals_type), POINTER :: dft_section
879 : TYPE(qs_scf_env_type), POINTER :: scf_env
880 :
881 : INTEGER :: ispin, nao, nmo, output_unit
882 2 : REAL(dp), DIMENSION(:), POINTER :: mo_eigenvalues
883 2 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
884 : TYPE(cp_fm_struct_type), POINTER :: ao_ao_fmstruct, ao_lumo_struct
885 : TYPE(cp_fm_type) :: KS_tmp, MO_tmp, S_tmp, work
886 2 : TYPE(cp_fm_type), DIMENSION(:), POINTER :: lumos
887 : TYPE(cp_fm_type), POINTER :: mo_coeff
888 : TYPE(cp_logger_type), POINTER :: logger
889 2 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s
890 2 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
891 : TYPE(mp_para_env_type), POINTER :: para_env
892 2 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
893 2 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
894 : TYPE(section_vals_type), POINTER :: wfn_mix_section
895 :
896 4 : logger => cp_get_default_logger()
897 : CALL get_qs_env(qs_env=qs_env, matrix_s=matrix_s, matrix_ks=matrix_ks, &
898 : particle_set=particle_set, atomic_kind_set=atomic_kind_set, &
899 2 : qs_kind_set=qs_kind_set, mos=mos, para_env=para_env)
900 :
901 2 : wfn_mix_section => section_vals_get_subs_vals(dft_section, "PRINT%WFN_MIX")
902 :
903 2 : CALL get_mo_set(mos(1), mo_coeff=mo_coeff, nao=nao)
904 :
905 : CALL cp_fm_struct_create(fmstruct=ao_ao_fmstruct, nrow_global=nao, ncol_global=nao, &
906 2 : template_fmstruct=mo_coeff%matrix_struct)
907 2 : CALL cp_fm_create(S_tmp, matrix_struct=ao_ao_fmstruct)
908 2 : CALL cp_fm_create(KS_tmp, matrix_struct=ao_ao_fmstruct)
909 2 : CALL cp_fm_create(MO_tmp, matrix_struct=ao_ao_fmstruct)
910 2 : CALL cp_fm_create(work, matrix_struct=ao_ao_fmstruct)
911 10 : ALLOCATE (lumos(SIZE(mos)))
912 :
913 2 : CALL copy_dbcsr_to_fm(matrix_s(1)%matrix, S_tmp)
914 2 : CALL cp_fm_cholesky_decompose(S_tmp)
915 :
916 6 : DO ispin = 1, SIZE(mos)
917 4 : CALL get_mo_set(mos(ispin), mo_coeff=mo_coeff, eigenvalues=mo_eigenvalues, nmo=nmo)
918 : CALL cp_fm_struct_create(fmstruct=ao_lumo_struct, nrow_global=nao, ncol_global=nao - nmo, &
919 4 : template_fmstruct=mo_coeff%matrix_struct)
920 :
921 4 : CALL cp_fm_create(lumos(ispin), matrix_struct=ao_lumo_struct)
922 4 : CALL copy_dbcsr_to_fm(matrix_ks(ispin)%matrix, KS_tmp)
923 4 : CALL cp_fm_cholesky_reduce(KS_tmp, S_tmp)
924 4 : CALL choose_eigv_solver(KS_tmp, work, mo_eigenvalues)
925 4 : CALL cp_fm_cholesky_restore(work, nao, S_tmp, MO_tmp, "SOLVE")
926 4 : CALL cp_fm_to_fm_submat(MO_tmp, mo_coeff, nao, nmo, 1, 1, 1, 1)
927 4 : CALL cp_fm_to_fm_submat(MO_tmp, lumos(ispin), nao, nao - nmo, 1, nmo + 1, 1, 1)
928 :
929 10 : CALL cp_fm_struct_release(ao_lumo_struct)
930 : END DO
931 :
932 2 : output_unit = cp_logger_get_default_io_unit(logger)
933 : CALL wfn_mix(mos, particle_set, dft_section, qs_kind_set, para_env, output_unit, &
934 2 : unoccupied_orbs=lumos, scf_env=scf_env, matrix_s=matrix_s)
935 :
936 2 : CALL cp_fm_release(lumos)
937 2 : CALL cp_fm_release(S_tmp)
938 2 : CALL cp_fm_release(MO_tmp)
939 2 : CALL cp_fm_release(KS_tmp)
940 2 : CALL cp_fm_release(work)
941 2 : CALL cp_fm_struct_release(ao_ao_fmstruct)
942 :
943 6 : END SUBROUTINE wfn_mix_tb
944 :
945 : ! **************************************************************************************************
946 : !> \brief Gets the lumos, and eigenvalues for the lumos
947 : !> \param qs_env ...
948 : !> \param scf_env ...
949 : !> \param unoccupied_orbs ...
950 : !> \param unoccupied_evals ...
951 : !> \param nlumo ...
952 : !> \param nlumos ...
953 : ! **************************************************************************************************
954 2 : SUBROUTINE make_lumo_tb(qs_env, scf_env, unoccupied_orbs, unoccupied_evals, nlumo, nlumos)
955 :
956 : TYPE(qs_environment_type), POINTER :: qs_env
957 : TYPE(qs_scf_env_type), POINTER :: scf_env
958 : TYPE(cp_fm_type), DIMENSION(:), POINTER :: unoccupied_orbs
959 : TYPE(cp_1d_r_p_type), DIMENSION(:), INTENT(INOUT) :: unoccupied_evals
960 : INTEGER :: nlumo
961 : INTEGER, INTENT(OUT) :: nlumos
962 :
963 : INTEGER :: homo, iounit, ispin, n, nao, nmo
964 : TYPE(cp_blacs_env_type), POINTER :: blacs_env
965 : TYPE(cp_fm_struct_type), POINTER :: fm_struct_tmp
966 : TYPE(cp_fm_type), POINTER :: mo_coeff
967 : TYPE(cp_logger_type), POINTER :: logger
968 2 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_rmpv, matrix_s
969 : TYPE(dft_control_type), POINTER :: dft_control
970 2 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
971 : TYPE(mp_para_env_type), POINTER :: para_env
972 : TYPE(preconditioner_type), POINTER :: local_preconditioner
973 : TYPE(scf_control_type), POINTER :: scf_control
974 :
975 2 : NULLIFY (mos, ks_rmpv, scf_control, dft_control, para_env, blacs_env)
976 : CALL get_qs_env(qs_env, &
977 : mos=mos, &
978 : matrix_ks=ks_rmpv, &
979 : scf_control=scf_control, &
980 : dft_control=dft_control, &
981 : matrix_s=matrix_s, &
982 : para_env=para_env, &
983 2 : blacs_env=blacs_env)
984 :
985 2 : logger => cp_get_default_logger()
986 2 : iounit = cp_logger_get_default_io_unit(logger)
987 :
988 4 : DO ispin = 1, dft_control%nspins
989 2 : NULLIFY (unoccupied_evals(ispin)%array)
990 : ! Always write eigenvalues
991 2 : IF (iounit > 0) WRITE (iounit, *) " "
992 2 : IF (iounit > 0) WRITE (iounit, *) " Lowest Eigenvalues of the unoccupied subspace spin ", ispin
993 2 : IF (iounit > 0) WRITE (iounit, FMT='(1X,A)') "-----------------------------------------------------"
994 2 : CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, homo=homo, nao=nao, nmo=nmo)
995 2 : CALL cp_fm_get_info(mo_coeff, nrow_global=n)
996 2 : nlumos = MAX(1, MIN(nlumo, nao - nmo))
997 2 : IF (nlumo == -1) nlumos = nao - nmo
998 6 : ALLOCATE (unoccupied_evals(ispin)%array(nlumos))
999 : CALL cp_fm_struct_create(fm_struct_tmp, para_env=para_env, context=blacs_env, &
1000 2 : nrow_global=n, ncol_global=nlumos)
1001 2 : CALL cp_fm_create(unoccupied_orbs(ispin), fm_struct_tmp, name="lumos")
1002 2 : CALL cp_fm_struct_release(fm_struct_tmp)
1003 2 : CALL cp_fm_init_random(unoccupied_orbs(ispin), nlumos)
1004 :
1005 : ! the full_all preconditioner makes not much sense for lumos search
1006 2 : NULLIFY (local_preconditioner)
1007 2 : IF (ASSOCIATED(scf_env%ot_preconditioner)) THEN
1008 2 : local_preconditioner => scf_env%ot_preconditioner(1)%preconditioner
1009 : ! this one can for sure not be right (as it has to match a given C0)
1010 2 : IF (local_preconditioner%in_use == ot_precond_full_all) THEN
1011 2 : NULLIFY (local_preconditioner)
1012 : END IF
1013 : END IF
1014 :
1015 : CALL ot_eigensolver(matrix_h=ks_rmpv(ispin)%matrix, matrix_s=matrix_s(1)%matrix, &
1016 : matrix_c_fm=unoccupied_orbs(ispin), &
1017 : matrix_orthogonal_space_fm=mo_coeff, &
1018 : eps_gradient=scf_control%eps_lumos, &
1019 : preconditioner=local_preconditioner, &
1020 : iter_max=scf_control%max_iter_lumos, &
1021 2 : size_ortho_space=nmo)
1022 :
1023 : CALL calculate_subspace_eigenvalues(unoccupied_orbs(ispin), ks_rmpv(ispin)%matrix, &
1024 : unoccupied_evals(ispin)%array, scr=iounit, &
1025 6 : ionode=iounit > 0)
1026 :
1027 : END DO
1028 :
1029 2 : END SUBROUTINE make_lumo_tb
1030 :
1031 : ! **************************************************************************************************
1032 : !> \brief ...
1033 : !> \param qs_env ...
1034 : ! **************************************************************************************************
1035 32 : SUBROUTINE rebuild_pw_env(qs_env)
1036 :
1037 : TYPE(qs_environment_type), POINTER :: qs_env
1038 :
1039 : LOGICAL :: skip_load_balance_distributed
1040 : TYPE(cell_type), POINTER :: cell
1041 : TYPE(dft_control_type), POINTER :: dft_control
1042 : TYPE(pw_env_type), POINTER :: new_pw_env
1043 : TYPE(qs_ks_env_type), POINTER :: ks_env
1044 : TYPE(qs_rho_type), POINTER :: rho
1045 : TYPE(task_list_type), POINTER :: task_list
1046 :
1047 32 : CALL get_qs_env(qs_env, ks_env=ks_env, dft_control=dft_control, pw_env=new_pw_env)
1048 32 : IF (.NOT. ASSOCIATED(new_pw_env)) THEN
1049 0 : CALL pw_env_create(new_pw_env)
1050 0 : CALL set_ks_env(ks_env, pw_env=new_pw_env)
1051 0 : CALL pw_env_release(new_pw_env)
1052 : END IF
1053 32 : CALL get_qs_env(qs_env, pw_env=new_pw_env, dft_control=dft_control, cell=cell)
1054 :
1055 832 : new_pw_env%cell_hmat = cell%hmat
1056 32 : CALL pw_env_rebuild(new_pw_env, qs_env=qs_env)
1057 :
1058 32 : NULLIFY (task_list)
1059 32 : CALL get_ks_env(ks_env, task_list=task_list)
1060 32 : IF (.NOT. ASSOCIATED(task_list)) THEN
1061 32 : CALL allocate_task_list(task_list)
1062 32 : CALL set_ks_env(ks_env, task_list=task_list)
1063 : END IF
1064 32 : skip_load_balance_distributed = dft_control%qs_control%skip_load_balance_distributed
1065 : CALL generate_qs_task_list(ks_env, task_list, basis_type="ORB", &
1066 : reorder_rs_grid_ranks=.TRUE., &
1067 32 : skip_load_balance_distributed=skip_load_balance_distributed)
1068 32 : CALL get_qs_env(qs_env, rho=rho)
1069 32 : CALL qs_rho_rebuild(rho, qs_env=qs_env, rebuild_ao=.FALSE., rebuild_grids=.TRUE.)
1070 :
1071 32 : END SUBROUTINE rebuild_pw_env
1072 :
1073 : ! **************************************************************************************************
1074 : !> \brief ...
1075 : !> \param qs_env ...
1076 : !> \param zcharge ...
1077 : !> \param cube_section ...
1078 : ! **************************************************************************************************
1079 24 : SUBROUTINE print_e_density(qs_env, zcharge, cube_section)
1080 :
1081 : TYPE(qs_environment_type), POINTER :: qs_env
1082 : REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: zcharge
1083 : TYPE(section_vals_type), POINTER :: cube_section
1084 :
1085 : CHARACTER(LEN=default_path_length) :: filename, mpi_filename, my_pos_cube
1086 : INTEGER :: iounit, ispin, unit_nr
1087 : LOGICAL :: append_cube, mpi_io
1088 24 : REAL(KIND=dp), DIMENSION(:), POINTER :: tot_rho_r
1089 : TYPE(cp_logger_type), POINTER :: logger
1090 24 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao
1091 24 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp
1092 : TYPE(dft_control_type), POINTER :: dft_control
1093 : TYPE(particle_list_type), POINTER :: particles
1094 24 : TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g
1095 : TYPE(pw_env_type), POINTER :: pw_env
1096 24 : TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: pw_pools
1097 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1098 24 : TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r
1099 : TYPE(qs_ks_env_type), POINTER :: ks_env
1100 : TYPE(qs_rho_type), POINTER :: rho
1101 : TYPE(qs_subsys_type), POINTER :: subsys
1102 :
1103 24 : CALL get_qs_env(qs_env, dft_control=dft_control)
1104 :
1105 24 : append_cube = section_get_lval(cube_section, "APPEND")
1106 24 : my_pos_cube = "REWIND"
1107 24 : IF (append_cube) my_pos_cube = "APPEND"
1108 :
1109 24 : logger => cp_get_default_logger()
1110 24 : iounit = cp_logger_get_default_io_unit(logger)
1111 :
1112 : ! we need to construct the density on a realspace grid
1113 24 : CALL get_qs_env(qs_env, ks_env=ks_env, rho=rho)
1114 24 : NULLIFY (rho_r, rho_g, tot_rho_r)
1115 : CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp, &
1116 24 : rho_r=rho_r, rho_g=rho_g, tot_rho_r=tot_rho_r)
1117 50 : DO ispin = 1, dft_control%nspins
1118 26 : rho_ao => rho_ao_kp(ispin, :)
1119 : CALL calculate_rho_elec(matrix_p_kp=rho_ao, &
1120 : rho=rho_r(ispin), &
1121 : rho_gspace=rho_g(ispin), &
1122 : total_rho=tot_rho_r(ispin), &
1123 50 : ks_env=ks_env)
1124 : END DO
1125 24 : CALL qs_rho_set(rho, rho_r_valid=.TRUE., rho_g_valid=.TRUE.)
1126 :
1127 24 : CALL get_qs_env(qs_env, subsys=subsys)
1128 24 : CALL qs_subsys_get(subsys, particles=particles)
1129 :
1130 24 : IF (dft_control%nspins > 1) THEN
1131 2 : IF (iounit > 0) THEN
1132 : WRITE (UNIT=iounit, FMT="(/,T2,A,T51,2F15.6)") &
1133 1 : "Integrated alpha and beta electronic density:", tot_rho_r(1:2)
1134 : END IF
1135 2 : CALL get_qs_env(qs_env=qs_env, pw_env=pw_env)
1136 2 : CALL pw_env_get(pw_env=pw_env, auxbas_pw_pool=auxbas_pw_pool, pw_pools=pw_pools)
1137 : BLOCK
1138 : TYPE(pw_r3d_rs_type) :: rho_elec_rspace
1139 2 : CALL auxbas_pw_pool%create_pw(pw=rho_elec_rspace)
1140 2 : CALL pw_copy(rho_r(1), rho_elec_rspace)
1141 2 : CALL pw_axpy(rho_r(2), rho_elec_rspace)
1142 2 : filename = "ELECTRON_DENSITY"
1143 2 : mpi_io = .TRUE.
1144 : unit_nr = cp_print_key_unit_nr(logger, cube_section, '', &
1145 : extension=".cube", middle_name=TRIM(filename), &
1146 : file_position=my_pos_cube, log_filename=.FALSE., mpi_io=mpi_io, &
1147 2 : fout=mpi_filename)
1148 2 : IF (iounit > 0) THEN
1149 1 : IF (.NOT. mpi_io) THEN
1150 0 : INQUIRE (UNIT=unit_nr, NAME=filename)
1151 : ELSE
1152 1 : filename = mpi_filename
1153 : END IF
1154 : WRITE (UNIT=iounit, FMT="(T2,A,/,T2,A79)") &
1155 1 : "The sum of alpha and beta density is written in cube file format to the file:", ADJUSTR(TRIM(filename))
1156 : END IF
1157 : CALL cp_pw_to_cube(rho_elec_rspace, unit_nr, "SUM OF ALPHA AND BETA DENSITY", &
1158 : particles=particles, zeff=zcharge, stride=section_get_ivals(cube_section, "STRIDE"), &
1159 2 : mpi_io=mpi_io)
1160 2 : CALL cp_print_key_finished_output(unit_nr, logger, cube_section, '', mpi_io=mpi_io)
1161 2 : CALL pw_copy(rho_r(1), rho_elec_rspace)
1162 2 : CALL pw_axpy(rho_r(2), rho_elec_rspace, alpha=-1.0_dp)
1163 2 : filename = "SPIN_DENSITY"
1164 2 : mpi_io = .TRUE.
1165 : unit_nr = cp_print_key_unit_nr(logger, cube_section, '', &
1166 : extension=".cube", middle_name=TRIM(filename), &
1167 : file_position=my_pos_cube, log_filename=.FALSE., mpi_io=mpi_io, &
1168 2 : fout=mpi_filename)
1169 2 : IF (iounit > 0) THEN
1170 1 : IF (.NOT. mpi_io) THEN
1171 0 : INQUIRE (UNIT=unit_nr, NAME=filename)
1172 : ELSE
1173 1 : filename = mpi_filename
1174 : END IF
1175 : WRITE (UNIT=iounit, FMT="(T2,A,/,T2,A79)") &
1176 1 : "The spin density is written in cube file format to the file:", ADJUSTR(TRIM(filename))
1177 : END IF
1178 : CALL cp_pw_to_cube(rho_elec_rspace, unit_nr, "SPIN DENSITY", &
1179 : particles=particles, zeff=zcharge, &
1180 2 : stride=section_get_ivals(cube_section, "STRIDE"), mpi_io=mpi_io)
1181 2 : CALL cp_print_key_finished_output(unit_nr, logger, cube_section, '', mpi_io=mpi_io)
1182 2 : CALL auxbas_pw_pool%give_back_pw(rho_elec_rspace)
1183 : END BLOCK
1184 : ELSE
1185 22 : IF (iounit > 0) THEN
1186 : WRITE (UNIT=iounit, FMT="(/,T2,A,T66,F15.6)") &
1187 11 : "Integrated electronic density:", tot_rho_r(1)
1188 : END IF
1189 22 : filename = "ELECTRON_DENSITY"
1190 22 : mpi_io = .TRUE.
1191 : unit_nr = cp_print_key_unit_nr(logger, cube_section, '', &
1192 : extension=".cube", middle_name=TRIM(filename), &
1193 : file_position=my_pos_cube, log_filename=.FALSE., mpi_io=mpi_io, &
1194 22 : fout=mpi_filename)
1195 22 : IF (iounit > 0) THEN
1196 11 : IF (.NOT. mpi_io) THEN
1197 0 : INQUIRE (UNIT=unit_nr, NAME=filename)
1198 : ELSE
1199 11 : filename = mpi_filename
1200 : END IF
1201 : WRITE (UNIT=iounit, FMT="(T2,A,/,T2,A79)") &
1202 11 : "The electron density is written in cube file format to the file:", ADJUSTR(TRIM(filename))
1203 : END IF
1204 : CALL cp_pw_to_cube(rho_r(1), unit_nr, "ELECTRON DENSITY", &
1205 : particles=particles, zeff=zcharge, &
1206 22 : stride=section_get_ivals(cube_section, "STRIDE"), mpi_io=mpi_io)
1207 22 : CALL cp_print_key_finished_output(unit_nr, logger, cube_section, '', mpi_io=mpi_io)
1208 : END IF ! nspins
1209 :
1210 24 : END SUBROUTINE print_e_density
1211 : ! **************************************************************************************************
1212 : !> \brief ...
1213 : !> \param qs_env ...
1214 : !> \param zcharge ...
1215 : !> \param cube_section ...
1216 : !> \param total_density ...
1217 : !> \param v_hartree ...
1218 : !> \param efield ...
1219 : ! **************************************************************************************************
1220 74 : SUBROUTINE print_density_cubes(qs_env, zcharge, cube_section, total_density, v_hartree, efield)
1221 :
1222 : TYPE(qs_environment_type), POINTER :: qs_env
1223 : REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: zcharge
1224 : TYPE(section_vals_type), POINTER :: cube_section
1225 : LOGICAL, INTENT(IN), OPTIONAL :: total_density, v_hartree, efield
1226 :
1227 : CHARACTER(len=1), DIMENSION(3), PARAMETER :: cdir = ["x", "y", "z"]
1228 :
1229 : CHARACTER(LEN=default_path_length) :: filename, mpi_filename, my_pos_cube
1230 : INTEGER :: id, iounit, ispin, nd(3), unit_nr
1231 : LOGICAL :: append_cube, mpi_io, my_efield, &
1232 : my_total_density, my_v_hartree
1233 : REAL(KIND=dp) :: total_rho_core_rspace, udvol
1234 74 : REAL(KIND=dp), DIMENSION(:), POINTER :: tot_rho_r
1235 : TYPE(cell_type), POINTER :: cell
1236 : TYPE(cp_logger_type), POINTER :: logger
1237 74 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao
1238 74 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp
1239 : TYPE(dft_control_type), POINTER :: dft_control
1240 : TYPE(particle_list_type), POINTER :: particles
1241 : TYPE(pw_c1d_gs_type) :: rho_core
1242 74 : TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g
1243 : TYPE(pw_env_type), POINTER :: pw_env
1244 : TYPE(pw_poisson_parameter_type) :: poisson_params
1245 74 : TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: pw_pools
1246 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1247 : TYPE(pw_r3d_rs_type) :: rho_tot_rspace
1248 74 : TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r
1249 : TYPE(qs_ks_env_type), POINTER :: ks_env
1250 : TYPE(qs_rho_type), POINTER :: rho
1251 : TYPE(qs_subsys_type), POINTER :: subsys
1252 :
1253 74 : CALL get_qs_env(qs_env, cell=cell, dft_control=dft_control)
1254 :
1255 74 : append_cube = section_get_lval(cube_section, "APPEND")
1256 74 : my_pos_cube = "REWIND"
1257 74 : IF (append_cube) my_pos_cube = "APPEND"
1258 :
1259 74 : IF (PRESENT(total_density)) THEN
1260 26 : my_total_density = total_density
1261 : ELSE
1262 : my_total_density = .FALSE.
1263 : END IF
1264 74 : IF (PRESENT(v_hartree)) THEN
1265 24 : my_v_hartree = v_hartree
1266 : ELSE
1267 : my_v_hartree = .FALSE.
1268 : END IF
1269 74 : IF (PRESENT(efield)) THEN
1270 24 : my_efield = efield
1271 : ELSE
1272 : my_efield = .FALSE.
1273 : END IF
1274 :
1275 74 : logger => cp_get_default_logger()
1276 74 : iounit = cp_logger_get_default_io_unit(logger)
1277 :
1278 : ! we need to construct the density on a realspace grid
1279 74 : CALL get_qs_env(qs_env, ks_env=ks_env, rho=rho)
1280 74 : NULLIFY (rho_r, rho_g, tot_rho_r)
1281 : CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp, &
1282 74 : rho_r=rho_r, rho_g=rho_g, tot_rho_r=tot_rho_r)
1283 150 : DO ispin = 1, dft_control%nspins
1284 76 : rho_ao => rho_ao_kp(ispin, :)
1285 : CALL calculate_rho_elec(matrix_p_kp=rho_ao, &
1286 : rho=rho_r(ispin), &
1287 : rho_gspace=rho_g(ispin), &
1288 : total_rho=tot_rho_r(ispin), &
1289 150 : ks_env=ks_env)
1290 : END DO
1291 74 : CALL qs_rho_set(rho, rho_r_valid=.TRUE., rho_g_valid=.TRUE.)
1292 :
1293 74 : CALL get_qs_env(qs_env, subsys=subsys)
1294 74 : CALL qs_subsys_get(subsys, particles=particles)
1295 :
1296 74 : CALL get_qs_env(qs_env=qs_env, pw_env=pw_env)
1297 74 : CALL pw_env_get(pw_env=pw_env, auxbas_pw_pool=auxbas_pw_pool, pw_pools=pw_pools)
1298 74 : CALL auxbas_pw_pool%create_pw(pw=rho_core)
1299 74 : CALL calculate_rho_core(rho_core, total_rho_core_rspace, qs_env)
1300 :
1301 74 : IF (iounit > 0) THEN
1302 : WRITE (UNIT=iounit, FMT="(/,T2,A,T66,F15.6)") &
1303 75 : "Integrated electronic density:", SUM(tot_rho_r(:))
1304 : WRITE (UNIT=iounit, FMT="(T2,A,T66,F15.6)") &
1305 37 : "Integrated core density:", total_rho_core_rspace
1306 : END IF
1307 :
1308 74 : CALL auxbas_pw_pool%create_pw(pw=rho_tot_rspace)
1309 74 : CALL pw_transfer(rho_core, rho_tot_rspace)
1310 150 : DO ispin = 1, dft_control%nspins
1311 150 : CALL pw_axpy(rho_r(ispin), rho_tot_rspace)
1312 : END DO
1313 :
1314 74 : IF (my_total_density) THEN
1315 26 : filename = "TOTAL_DENSITY"
1316 26 : mpi_io = .TRUE.
1317 : unit_nr = cp_print_key_unit_nr(logger, cube_section, '', &
1318 : extension=".cube", middle_name=TRIM(filename), file_position=my_pos_cube, &
1319 26 : log_filename=.FALSE., mpi_io=mpi_io, fout=mpi_filename)
1320 26 : IF (iounit > 0) THEN
1321 13 : IF (.NOT. mpi_io) THEN
1322 0 : INQUIRE (UNIT=unit_nr, NAME=filename)
1323 : ELSE
1324 13 : filename = mpi_filename
1325 : END IF
1326 : WRITE (UNIT=iounit, FMT="(T2,A,/,T2,A79)") &
1327 13 : "The total density is written in cube file format to the file:", ADJUSTR(TRIM(filename))
1328 : END IF
1329 : CALL cp_pw_to_cube(rho_tot_rspace, unit_nr, "TOTAL DENSITY", &
1330 : particles=particles, zeff=zcharge, &
1331 26 : stride=section_get_ivals(cube_section, "STRIDE"), mpi_io=mpi_io)
1332 26 : CALL cp_print_key_finished_output(unit_nr, logger, cube_section, '', mpi_io=mpi_io)
1333 : END IF
1334 74 : IF (my_v_hartree .OR. my_efield) THEN
1335 : BLOCK
1336 : TYPE(pw_c1d_gs_type) :: rho_tot_gspace
1337 48 : CALL auxbas_pw_pool%create_pw(pw=rho_tot_gspace)
1338 48 : CALL pw_transfer(rho_tot_rspace, rho_tot_gspace)
1339 48 : poisson_params%solver = pw_poisson_analytic
1340 192 : poisson_params%periodic = cell%perd
1341 48 : poisson_params%ewald_type = do_ewald_none
1342 96 : BLOCK
1343 48 : TYPE(greens_fn_type) :: green_fft
1344 : TYPE(pw_grid_type), POINTER :: pwdummy
1345 48 : NULLIFY (pwdummy)
1346 48 : CALL pw_green_create(green_fft, poisson_params, cell%hmat, auxbas_pw_pool, pwdummy, pwdummy)
1347 825006 : rho_tot_gspace%array(:) = rho_tot_gspace%array(:)*green_fft%influence_fn%array(:)
1348 96 : CALL pw_green_release(green_fft, auxbas_pw_pool)
1349 : END BLOCK
1350 48 : IF (my_v_hartree) THEN
1351 : BLOCK
1352 : TYPE(pw_r3d_rs_type) :: vhartree
1353 24 : CALL auxbas_pw_pool%create_pw(pw=vhartree)
1354 24 : CALL pw_transfer(rho_tot_gspace, vhartree)
1355 24 : filename = "V_HARTREE"
1356 24 : mpi_io = .TRUE.
1357 : unit_nr = cp_print_key_unit_nr(logger, cube_section, '', &
1358 : extension=".cube", middle_name=TRIM(filename), file_position=my_pos_cube, &
1359 24 : log_filename=.FALSE., mpi_io=mpi_io, fout=mpi_filename)
1360 24 : IF (iounit > 0) THEN
1361 12 : IF (.NOT. mpi_io) THEN
1362 0 : INQUIRE (UNIT=unit_nr, NAME=filename)
1363 : ELSE
1364 12 : filename = mpi_filename
1365 : END IF
1366 : WRITE (UNIT=iounit, FMT="(T2,A,/,T2,A79)") &
1367 12 : "The Hartree potential is written in cube file format to the file:", ADJUSTR(TRIM(filename))
1368 : END IF
1369 : CALL cp_pw_to_cube(vhartree, unit_nr, "Hartree Potential", &
1370 : particles=particles, zeff=zcharge, &
1371 24 : stride=section_get_ivals(cube_section, "STRIDE"), mpi_io=mpi_io)
1372 24 : CALL cp_print_key_finished_output(unit_nr, logger, cube_section, '', mpi_io=mpi_io)
1373 24 : CALL auxbas_pw_pool%give_back_pw(vhartree)
1374 : END BLOCK
1375 : END IF
1376 48 : IF (my_efield) THEN
1377 : BLOCK
1378 : TYPE(pw_c1d_gs_type) :: vhartree
1379 24 : CALL auxbas_pw_pool%create_pw(pw=vhartree)
1380 24 : udvol = 1.0_dp/rho_tot_rspace%pw_grid%dvol
1381 96 : DO id = 1, 3
1382 72 : CALL pw_transfer(rho_tot_gspace, vhartree)
1383 72 : nd = 0
1384 72 : nd(id) = 1
1385 72 : CALL pw_derive(vhartree, nd)
1386 72 : CALL pw_transfer(vhartree, rho_tot_rspace)
1387 72 : CALL pw_scale(rho_tot_rspace, udvol)
1388 :
1389 72 : filename = "EFIELD_"//cdir(id)
1390 72 : mpi_io = .TRUE.
1391 : unit_nr = cp_print_key_unit_nr(logger, cube_section, '', &
1392 : extension=".cube", middle_name=TRIM(filename), file_position=my_pos_cube, &
1393 72 : log_filename=.FALSE., mpi_io=mpi_io, fout=mpi_filename)
1394 72 : IF (iounit > 0) THEN
1395 36 : IF (.NOT. mpi_io) THEN
1396 0 : INQUIRE (UNIT=unit_nr, NAME=filename)
1397 : ELSE
1398 36 : filename = mpi_filename
1399 : END IF
1400 : WRITE (UNIT=iounit, FMT="(T2,A,/,T2,A79)") &
1401 36 : "The Efield is written in cube file format to the file:", ADJUSTR(TRIM(filename))
1402 : END IF
1403 : CALL cp_pw_to_cube(rho_tot_rspace, unit_nr, "EFIELD "//cdir(id), &
1404 : particles=particles, zeff=zcharge, &
1405 72 : stride=section_get_ivals(cube_section, "STRIDE"), mpi_io=mpi_io)
1406 96 : CALL cp_print_key_finished_output(unit_nr, logger, cube_section, '', mpi_io=mpi_io)
1407 : END DO
1408 24 : CALL auxbas_pw_pool%give_back_pw(vhartree)
1409 : END BLOCK
1410 : END IF
1411 48 : CALL auxbas_pw_pool%give_back_pw(rho_tot_gspace)
1412 : END BLOCK
1413 : END IF
1414 :
1415 74 : CALL auxbas_pw_pool%give_back_pw(rho_tot_rspace)
1416 74 : CALL auxbas_pw_pool%give_back_pw(rho_core)
1417 :
1418 296 : END SUBROUTINE print_density_cubes
1419 :
1420 : ! **************************************************************************************************
1421 : !> \brief ...
1422 : !> \param qs_env ...
1423 : !> \param zcharge ...
1424 : !> \param elf_section ...
1425 : ! **************************************************************************************************
1426 24 : SUBROUTINE print_elf(qs_env, zcharge, elf_section)
1427 :
1428 : TYPE(qs_environment_type), POINTER :: qs_env
1429 : REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: zcharge
1430 : TYPE(section_vals_type), POINTER :: elf_section
1431 :
1432 : CHARACTER(LEN=default_path_length) :: filename, mpi_filename, my_pos_cube, &
1433 : title
1434 : INTEGER :: iounit, ispin, unit_nr
1435 : LOGICAL :: append_cube, mpi_io
1436 : REAL(KIND=dp) :: rho_cutoff
1437 24 : REAL(KIND=dp), DIMENSION(:), POINTER :: tot_rho_r
1438 : TYPE(cp_logger_type), POINTER :: logger
1439 24 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao
1440 24 : TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: rho_ao_kp
1441 : TYPE(dft_control_type), POINTER :: dft_control
1442 : TYPE(particle_list_type), POINTER :: particles
1443 24 : TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g
1444 : TYPE(pw_env_type), POINTER :: pw_env
1445 24 : TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: pw_pools
1446 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1447 24 : TYPE(pw_r3d_rs_type), ALLOCATABLE, DIMENSION(:) :: elf_r
1448 24 : TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r
1449 : TYPE(qs_ks_env_type), POINTER :: ks_env
1450 : TYPE(qs_rho_type), POINTER :: rho
1451 : TYPE(qs_subsys_type), POINTER :: subsys
1452 :
1453 48 : logger => cp_get_default_logger()
1454 24 : iounit = cp_logger_get_default_io_unit(logger)
1455 :
1456 : ! we need to construct the density on a realspace grid
1457 24 : CALL get_qs_env(qs_env, dft_control=dft_control, ks_env=ks_env, rho=rho)
1458 24 : NULLIFY (rho_r, rho_g, tot_rho_r)
1459 : CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp, &
1460 24 : rho_r=rho_r, rho_g=rho_g, tot_rho_r=tot_rho_r)
1461 50 : DO ispin = 1, dft_control%nspins
1462 26 : rho_ao => rho_ao_kp(ispin, :)
1463 : CALL calculate_rho_elec(matrix_p_kp=rho_ao, &
1464 : rho=rho_r(ispin), &
1465 : rho_gspace=rho_g(ispin), &
1466 : total_rho=tot_rho_r(ispin), &
1467 50 : ks_env=ks_env)
1468 : END DO
1469 24 : CALL qs_rho_set(rho, rho_r_valid=.TRUE., rho_g_valid=.TRUE.)
1470 :
1471 24 : CALL get_qs_env(qs_env, subsys=subsys)
1472 24 : CALL qs_subsys_get(subsys, particles=particles)
1473 :
1474 98 : ALLOCATE (elf_r(dft_control%nspins))
1475 24 : CALL get_qs_env(qs_env=qs_env, pw_env=pw_env)
1476 24 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, pw_pools=pw_pools)
1477 50 : DO ispin = 1, dft_control%nspins
1478 26 : CALL auxbas_pw_pool%create_pw(elf_r(ispin))
1479 50 : CALL pw_zero(elf_r(ispin))
1480 : END DO
1481 :
1482 24 : IF (iounit > 0) THEN
1483 : WRITE (UNIT=iounit, FMT="(/,T2,A)") &
1484 12 : "ELF is computed on the real space grid -----"
1485 : END IF
1486 24 : rho_cutoff = section_get_rval(elf_section, "density_cutoff")
1487 24 : CALL qs_elf_calc(qs_env, elf_r, rho_cutoff)
1488 :
1489 : ! write ELF into cube file
1490 24 : append_cube = section_get_lval(elf_section, "APPEND")
1491 24 : my_pos_cube = "REWIND"
1492 24 : IF (append_cube) my_pos_cube = "APPEND"
1493 50 : DO ispin = 1, dft_control%nspins
1494 26 : WRITE (filename, '(a5,I1.1)') "ELF_S", ispin
1495 26 : WRITE (title, *) "ELF spin ", ispin
1496 26 : mpi_io = .TRUE.
1497 : unit_nr = cp_print_key_unit_nr(logger, elf_section, '', extension=".cube", &
1498 : middle_name=TRIM(filename), file_position=my_pos_cube, &
1499 26 : log_filename=.FALSE., mpi_io=mpi_io, fout=mpi_filename)
1500 26 : IF (iounit > 0) THEN
1501 13 : IF (.NOT. mpi_io) THEN
1502 0 : INQUIRE (UNIT=unit_nr, NAME=filename)
1503 : ELSE
1504 13 : filename = mpi_filename
1505 : END IF
1506 : WRITE (UNIT=iounit, FMT="(T2,A,/,T2,A79)") &
1507 13 : "ELF is written in cube file format to the file:", ADJUSTR(TRIM(filename))
1508 : END IF
1509 :
1510 : CALL cp_pw_to_cube(elf_r(ispin), unit_nr, title, particles=particles, zeff=zcharge, &
1511 26 : stride=section_get_ivals(elf_section, "STRIDE"), mpi_io=mpi_io)
1512 26 : CALL cp_print_key_finished_output(unit_nr, logger, elf_section, '', mpi_io=mpi_io)
1513 :
1514 50 : CALL auxbas_pw_pool%give_back_pw(elf_r(ispin))
1515 : END DO
1516 :
1517 24 : DEALLOCATE (elf_r)
1518 :
1519 24 : END SUBROUTINE print_elf
1520 : ! **************************************************************************************************
1521 : !> \brief ...
1522 : !> \param qs_env ...
1523 : !> \param zcharge ...
1524 : !> \param cube_section ...
1525 : ! **************************************************************************************************
1526 24 : SUBROUTINE print_mo_cubes(qs_env, zcharge, cube_section)
1527 :
1528 : TYPE(qs_environment_type), POINTER :: qs_env
1529 : REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: zcharge
1530 : TYPE(section_vals_type), POINTER :: cube_section
1531 :
1532 : CHARACTER(LEN=default_path_length) :: filename, my_pos_cube, title
1533 : INTEGER :: homo, i, ifirst, ilast, iounit, ir, &
1534 : ispin, ivector, n_rep, nhomo, nlist, &
1535 : nlumo, nmo, shomo, unit_nr
1536 24 : INTEGER, DIMENSION(:), POINTER :: list, list_index
1537 : LOGICAL :: append_cube, mpi_io, write_cube
1538 : REAL(KIND=dp) :: homo_lumo(2, 2)
1539 24 : REAL(KIND=dp), DIMENSION(:), POINTER :: mo_eigenvalues
1540 24 : TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1541 : TYPE(cell_type), POINTER :: cell
1542 : TYPE(cp_fm_type), POINTER :: mo_coeff
1543 : TYPE(cp_logger_type), POINTER :: logger
1544 24 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_rmpv, mo_derivs
1545 : TYPE(dft_control_type), POINTER :: dft_control
1546 24 : TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
1547 : TYPE(particle_list_type), POINTER :: particles
1548 24 : TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1549 : TYPE(pw_c1d_gs_type) :: wf_g
1550 : TYPE(pw_env_type), POINTER :: pw_env
1551 24 : TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: pw_pools
1552 : TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1553 : TYPE(pw_r3d_rs_type) :: wf_r
1554 24 : TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1555 : TYPE(qs_subsys_type), POINTER :: subsys
1556 : TYPE(scf_control_type), POINTER :: scf_control
1557 :
1558 48 : logger => cp_get_default_logger()
1559 24 : iounit = cp_logger_get_default_io_unit(logger)
1560 :
1561 24 : CALL get_qs_env(qs_env, mos=mos, matrix_ks=ks_rmpv, scf_control=scf_control)
1562 24 : CALL get_qs_env(qs_env, dft_control=dft_control, mo_derivs=mo_derivs)
1563 24 : CALL make_mo_eig(mos, dft_control%nspins, ks_rmpv, scf_control, mo_derivs)
1564 24 : NULLIFY (mo_eigenvalues)
1565 24 : homo = 0
1566 50 : DO ispin = 1, dft_control%nspins
1567 26 : CALL get_mo_set(mo_set=mos(ispin), eigenvalues=mo_eigenvalues, homo=shomo)
1568 26 : homo_lumo(ispin, 1) = mo_eigenvalues(shomo)
1569 50 : homo = MAX(homo, shomo)
1570 : END DO
1571 24 : write_cube = section_get_lval(cube_section, "WRITE_CUBE")
1572 24 : nlumo = section_get_ival(cube_section, "NLUMO")
1573 24 : nhomo = section_get_ival(cube_section, "NHOMO")
1574 24 : NULLIFY (list_index)
1575 24 : CALL section_vals_val_get(cube_section, "HOMO_LIST", n_rep_val=n_rep)
1576 24 : IF (n_rep > 0) THEN
1577 2 : nlist = 0
1578 4 : DO ir = 1, n_rep
1579 2 : NULLIFY (list)
1580 2 : CALL section_vals_val_get(cube_section, "HOMO_LIST", i_rep_val=ir, i_vals=list)
1581 4 : IF (ASSOCIATED(list)) THEN
1582 2 : CALL reallocate(list_index, 1, nlist + SIZE(list))
1583 14 : DO i = 1, SIZE(list)
1584 14 : list_index(i + nlist) = list(i)
1585 : END DO
1586 2 : nlist = nlist + SIZE(list)
1587 : END IF
1588 : END DO
1589 14 : nhomo = MAXVAL(list_index)
1590 : ELSE
1591 22 : IF (nhomo == -1) nhomo = homo
1592 22 : nlist = homo - MAX(1, homo - nhomo + 1) + 1
1593 66 : ALLOCATE (list_index(nlist))
1594 44 : DO i = 1, nlist
1595 44 : list_index(i) = MAX(1, homo - nhomo + 1) + i - 1
1596 : END DO
1597 : END IF
1598 :
1599 24 : CALL get_qs_env(qs_env=qs_env, pw_env=pw_env)
1600 24 : CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, pw_pools=pw_pools)
1601 24 : CALL auxbas_pw_pool%create_pw(wf_r)
1602 24 : CALL auxbas_pw_pool%create_pw(wf_g)
1603 :
1604 24 : CALL get_qs_env(qs_env, subsys=subsys)
1605 24 : CALL qs_subsys_get(subsys, particles=particles)
1606 :
1607 24 : append_cube = section_get_lval(cube_section, "APPEND")
1608 24 : my_pos_cube = "REWIND"
1609 24 : IF (append_cube) THEN
1610 0 : my_pos_cube = "APPEND"
1611 : END IF
1612 :
1613 : CALL get_qs_env(qs_env=qs_env, &
1614 : atomic_kind_set=atomic_kind_set, &
1615 : qs_kind_set=qs_kind_set, &
1616 : cell=cell, &
1617 24 : particle_set=particle_set)
1618 :
1619 24 : IF (nhomo >= 0) THEN
1620 50 : DO ispin = 1, dft_control%nspins
1621 : ! Prints the cube files of OCCUPIED ORBITALS
1622 : CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, &
1623 26 : eigenvalues=mo_eigenvalues, homo=homo, nmo=nmo)
1624 50 : IF (write_cube) THEN
1625 72 : DO i = 1, nlist
1626 46 : ivector = list_index(i)
1627 46 : IF (ivector > homo) CYCLE
1628 : CALL calculate_wavefunction(mo_coeff, ivector, wf_r, wf_g, atomic_kind_set, qs_kind_set, &
1629 46 : cell, dft_control, particle_set, pw_env)
1630 46 : WRITE (filename, '(a4,I5.5,a1,I1.1)') "WFN_", ivector, "_", ispin
1631 46 : mpi_io = .TRUE.
1632 : unit_nr = cp_print_key_unit_nr(logger, cube_section, '', extension=".cube", &
1633 : middle_name=TRIM(filename), file_position=my_pos_cube, &
1634 46 : log_filename=.FALSE., mpi_io=mpi_io)
1635 46 : WRITE (title, *) "WAVEFUNCTION ", ivector, " spin ", ispin, " i.e. HOMO - ", ivector - homo
1636 : CALL cp_pw_to_cube(wf_r, unit_nr, title, particles=particles, zeff=zcharge, &
1637 46 : stride=section_get_ivals(cube_section, "STRIDE"), mpi_io=mpi_io)
1638 72 : CALL cp_print_key_finished_output(unit_nr, logger, cube_section, '', mpi_io=mpi_io)
1639 : END DO
1640 : END IF
1641 : END DO
1642 : END IF
1643 :
1644 24 : IF (nlumo /= 0) THEN
1645 6 : DO ispin = 1, dft_control%nspins
1646 : ! Prints the cube files of UNOCCUPIED ORBITALS
1647 : CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, &
1648 4 : eigenvalues=mo_eigenvalues, homo=homo, nmo=nmo)
1649 6 : IF (write_cube) THEN
1650 4 : ifirst = homo + 1
1651 4 : IF (nlumo == -1) THEN
1652 0 : ilast = nmo
1653 : ELSE
1654 4 : ilast = ifirst + nlumo - 1
1655 4 : ilast = MIN(nmo, ilast)
1656 : END IF
1657 12 : DO ivector = ifirst, ilast
1658 : CALL calculate_wavefunction(mo_coeff, ivector, wf_r, wf_g, atomic_kind_set, &
1659 8 : qs_kind_set, cell, dft_control, particle_set, pw_env)
1660 8 : WRITE (filename, '(a4,I5.5,a1,I1.1)') "WFN_", ivector, "_", ispin
1661 8 : mpi_io = .TRUE.
1662 : unit_nr = cp_print_key_unit_nr(logger, cube_section, '', extension=".cube", &
1663 : middle_name=TRIM(filename), file_position=my_pos_cube, &
1664 8 : log_filename=.FALSE., mpi_io=mpi_io)
1665 8 : WRITE (title, *) "WAVEFUNCTION ", ivector, " spin ", ispin, " i.e. LUMO + ", ivector - ifirst
1666 : CALL cp_pw_to_cube(wf_r, unit_nr, title, particles=particles, zeff=zcharge, &
1667 8 : stride=section_get_ivals(cube_section, "STRIDE"), mpi_io=mpi_io)
1668 12 : CALL cp_print_key_finished_output(unit_nr, logger, cube_section, '', mpi_io=mpi_io)
1669 : END DO
1670 : END IF
1671 : END DO
1672 : END IF
1673 :
1674 24 : CALL auxbas_pw_pool%give_back_pw(wf_g)
1675 24 : CALL auxbas_pw_pool%give_back_pw(wf_r)
1676 24 : IF (ASSOCIATED(list_index)) DEALLOCATE (list_index)
1677 :
1678 24 : END SUBROUTINE print_mo_cubes
1679 :
1680 : ! **************************************************************************************************
1681 :
1682 : END MODULE qs_scf_post_tb
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