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qs_pdos.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 Calculation and writing of projected density of states
10!> The DOS is computed per angular momentum and per kind
11!> \par History
12!> -
13!> \author Marcella (29.02.2008,MK)
14! **************************************************************************************************
15MODULE qs_pdos
16 USE atomic_kind_types, ONLY: atomic_kind_type,&
17 get_atomic_kind,&
18 get_atomic_kind_set
19 USE basis_set_types, ONLY: get_gto_basis_set,&
20 gto_basis_set_type
21 USE cell_types, ONLY: cell_type,&
22 pbc
23 USE cp_array_utils, ONLY: cp_1d_r_p_type
24 USE cp_blacs_env, ONLY: cp_blacs_env_type
25 USE cp_cfm_types, ONLY: cp_cfm_create,&
26 cp_cfm_get_submatrix,&
27 cp_cfm_release,&
28 cp_cfm_type
29 USE cp_control_types, ONLY: dft_control_type
30 USE cp_dbcsr_api, ONLY: dbcsr_p_type
31 USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm
32 USE cp_fm_diag, ONLY: cp_fm_power
33 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
34 cp_fm_struct_release,&
35 cp_fm_struct_type
36 USE cp_fm_types, ONLY: cp_fm_create,&
37 cp_fm_get_info,&
38 cp_fm_get_submatrix,&
39 cp_fm_release,&
40 cp_fm_type
41 USE cp_log_handling, ONLY: cp_get_default_logger,&
42 cp_logger_get_default_io_unit,&
43 cp_logger_type,&
44 cp_to_string
45 USE cp_output_handling, ONLY: cp_p_file,&
46 cp_print_key_finished_output,&
47 cp_print_key_should_output,&
48 cp_print_key_unit_nr
49 USE input_section_types, ONLY: section_vals_get,&
50 section_vals_get_subs_vals,&
51 section_vals_type,&
52 section_vals_val_get
53 USE kinds, ONLY: default_string_length,&
54 dp
55 USE kpoint_methods, ONLY: lowdin_kp_mo_coeff
56 USE kpoint_types, ONLY: kpoint_env_type,&
57 kpoint_type
58 USE memory_utilities, ONLY: reallocate
59 USE message_passing, ONLY: mp_para_env_type
60 USE orbital_pointers, ONLY: nso,&
61 nsoset
62 USE orbital_symbols, ONLY: l_sym,&
63 sgf_symbol
64 USE parallel_gemm_api, ONLY: parallel_gemm
65 USE particle_types, ONLY: particle_type
66 USE pw_env_types, ONLY: pw_env_get,&
67 pw_env_type
68 USE pw_pool_types, ONLY: pw_pool_p_type,&
69 pw_pool_type
70 USE pw_types, ONLY: pw_c1d_gs_type,&
71 pw_r3d_rs_type
72 USE qs_collocate_density, ONLY: calculate_wavefunction
73 USE qs_dos_utils, ONLY: &
74 add_broadened_value, broadening_cutoff, broadening_function, dos_density_scale, &
75 dos_energy_label, dos_energy_scale, dos_energy_unit_ev, dos_energy_zero_absolute, &
76 dos_energy_zero_auto, dos_energy_zero_hoco, dos_energy_zero_label, &
77 dos_resolve_energy_zero, write_broadening_info
78 USE qs_environment_types, ONLY: get_qs_env,&
79 qs_environment_type
80 USE qs_kind_types, ONLY: get_qs_kind,&
81 get_qs_kind_set,&
82 qs_kind_type
83 USE qs_mo_types, ONLY: get_mo_set,&
84 mo_set_type
85 USE qs_scf_diagonalization, ONLY: diag_kp_smat
86 USE qs_scf_types, ONLY: qs_scf_env_type
87#include "./base/base_uses.f90"
88
89 IMPLICIT NONE
90
91 PRIVATE
92
93 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_pdos'
94
95! **************************************************************************************************
96 ! *** Public subroutines ***
97
98 PUBLIC :: calculate_projected_dos, calculate_projected_dos_kp
99
100 TYPE ldos_type
101 INTEGER :: maxl = -1, nlist = -1
102 LOGICAL :: separate_components = .false.
103 INTEGER, DIMENSION(:), POINTER :: list_index => null()
104 REAL(KIND=dp), DIMENSION(:, :), &
105 POINTER :: pdos_array => null()
106 END TYPE ldos_type
107
108 TYPE r_ldos_type
109 INTEGER :: nlist = -1, npoints = -1
110 INTEGER, DIMENSION(:, :), POINTER :: index_grid_local => null()
111 INTEGER, DIMENSION(:), POINTER :: list_index => null()
112 REAL(KIND=dp), DIMENSION(:), POINTER :: x_range => null(), y_range => null(), z_range => null()
113 REAL(KIND=dp), DIMENSION(:), POINTER :: eval_range => null()
114 REAL(KIND=dp), DIMENSION(:), &
115 POINTER :: pdos_array => null()
116 END TYPE r_ldos_type
117
118 TYPE ldos_p_type
119 TYPE(ldos_type), POINTER :: ldos => null()
120 END TYPE ldos_p_type
121
122 TYPE r_ldos_p_type
123 TYPE(r_ldos_type), POINTER :: ldos => null()
124 END TYPE r_ldos_p_type
125CONTAINS
126
127! **************************************************************************************************
128!> \brief Compute and write projected density of states
129!> \param mo_set ...
130!> \param atomic_kind_set ...
131!> \param qs_kind_set ...
132!> \param particle_set ...
133!> \param qs_env ...
134!> \param dft_section ...
135!> \param ispin ...
136!> \param xas_mittle ...
137!> \param external_matrix_shalf ...
138!> \param unoccupied_orbs ...
139!> \param unoccupied_evals ...
140!> \param pdos_print_key ...
141!> \param write_pdos ...
142!> \param write_pdos_raw ...
143!> \date 26.02.2008
144!> \par History:
145!> - Added optional external matrix_shalf to avoid recomputing it (A. Bussy, 09.2019)
146!> \par Variables
147!> -
148!> -
149!> \author MI
150!> \version 1.0
151! **************************************************************************************************
152 SUBROUTINE calculate_projected_dos(mo_set, atomic_kind_set, qs_kind_set, particle_set, qs_env, &
153 dft_section, ispin, xas_mittle, external_matrix_shalf, &
154 unoccupied_orbs, unoccupied_evals, pdos_print_key, write_pdos, write_pdos_raw)
155
156 TYPE(mo_set_type), INTENT(IN) :: mo_set
157 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
158 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
159 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
160 TYPE(qs_environment_type), POINTER :: qs_env
161 TYPE(section_vals_type), POINTER :: dft_section
162 INTEGER, INTENT(IN), OPTIONAL :: ispin
163 CHARACTER(LEN=default_string_length), INTENT(IN), &
164 OPTIONAL :: xas_mittle
165 TYPE(cp_fm_type), INTENT(IN), OPTIONAL, TARGET :: external_matrix_shalf, unoccupied_orbs
166 TYPE(cp_1d_r_p_type), INTENT(IN), OPTIONAL, TARGET :: unoccupied_evals
167 CHARACTER(LEN=*), INTENT(IN), OPTIONAL :: pdos_print_key
168 LOGICAL, INTENT(IN), OPTIONAL :: write_pdos, write_pdos_raw
169
170 CHARACTER(len=*), PARAMETER :: routinen = 'calculate_projected_dos'
171
172 CHARACTER(LEN=16) :: energy_label, fmtstr2
173 CHARACTER(LEN=27) :: fmtstr1
174 CHARACTER(LEN=32) :: zero_label
175 CHARACTER(LEN=6), ALLOCATABLE, DIMENSION(:, :, :) :: tmp_str
176 CHARACTER(LEN=default_string_length) :: kind_name, my_act, my_mittle, my_pos, &
177 my_print_key, spin(2)
178 CHARACTER(LEN=default_string_length), &
179 ALLOCATABLE, DIMENSION(:) :: ldos_index, r_ldos_index
180 INTEGER :: broaden_type, energy_unit, energy_zero, handle, homo, i, iatom, ikind, il, ildos, &
181 im, imo, in_x, in_y, in_z, ir, irow, iset, isgf, ishell, iso, iterstep, iw, j, jx, jy, &
182 jz, k, lcomponent, lshell, maxl, maxlgto, my_spin, n_dependent, n_r_ldos, n_rep, nao, &
183 natom, ncol_global, ndigits, nkind, nldos, nmo, np_tot, npoints, nrow_global, nset, nsgf, &
184 nvirt, out_each, output_unit, resolved_energy_zero
185 INTEGER, ALLOCATABLE, DIMENSION(:) :: firstrow
186 INTEGER, DIMENSION(:), POINTER :: list, nshell
187 INTEGER, DIMENSION(:, :), POINTER :: bo, l
188 LOGICAL :: append, calc_matsh, do_broaden, do_ldos, do_r_ldos, do_virt, &
189 fractional_occupation, ionode, separate_components, should_output, write_raw, &
190 write_standard
191 LOGICAL, DIMENSION(:, :), POINTER :: read_r
192 REAL(kind=dp) :: broaden_width, de, dh(3, 3), dvol, e_fermi, energy_factor, energy_ref, &
193 ev_factor, hoco, r(3), r_vec(3), ratom(3), voigt_mixing
194 REAL(kind=dp), DIMENSION(:), POINTER :: eigenvalues, evals_virt, &
195 occupation_numbers
196 REAL(kind=dp), DIMENSION(:, :), POINTER :: vecbuffer
197 REAL(kind=dp), DIMENSION(:, :, :), POINTER :: pdos_array
198 TYPE(cell_type), POINTER :: cell
199 TYPE(cp_blacs_env_type), POINTER :: context
200 TYPE(cp_fm_struct_type), POINTER :: fm_struct_tmp
201 TYPE(cp_fm_type) :: matrix_shalfc, matrix_work
202 TYPE(cp_fm_type), POINTER :: matrix_shalf, mo_coeff, mo_virt
203 TYPE(cp_logger_type), POINTER :: logger
204 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: s_matrix
205 TYPE(dft_control_type), POINTER :: dft_control
206 TYPE(gto_basis_set_type), POINTER :: orb_basis_set
207 TYPE(ldos_p_type), DIMENSION(:), POINTER :: ldos_p
208 TYPE(mp_para_env_type), POINTER :: para_env
209 TYPE(pw_c1d_gs_type) :: wf_g
210 TYPE(pw_env_type), POINTER :: pw_env
211 TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: pw_pools
212 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
213 TYPE(pw_r3d_rs_type) :: wf_r
214 TYPE(r_ldos_p_type), DIMENSION(:), POINTER :: r_ldos_p
215 TYPE(section_vals_type), POINTER :: ldos_section
216
217 NULLIFY (logger)
218 logger => cp_get_default_logger()
219 ionode = logger%para_env%is_source()
220 my_print_key = "PRINT%PDOS"
221 IF (PRESENT(pdos_print_key)) my_print_key = trim(pdos_print_key)
222 write_standard = .true.
223 IF (PRESENT(write_pdos)) write_standard = write_pdos
224 write_raw = .true.
225 IF (PRESENT(write_pdos_raw)) write_raw = write_pdos_raw
226 write_raw = write_raw .AND. write_standard
227 should_output = btest(cp_print_key_should_output(logger%iter_info, dft_section, &
228 trim(my_print_key)), cp_p_file)
229 output_unit = cp_logger_get_default_io_unit(logger)
230
231 spin(1) = "ALPHA"
232 spin(2) = "BETA"
233 IF ((.NOT. should_output)) RETURN
234
235 NULLIFY (context, s_matrix, orb_basis_set, para_env, pdos_array)
236 NULLIFY (eigenvalues, fm_struct_tmp, mo_coeff, vecbuffer, mo_virt)
237 NULLIFY (ldos_section, list, cell, pw_env, auxbas_pw_pool, evals_virt)
238 NULLIFY (occupation_numbers, ldos_p, r_ldos_p, dft_control, occupation_numbers)
239
240 CALL timeset(routinen, handle)
241 iterstep = logger%iter_info%iteration(logger%iter_info%n_rlevel)
242
243 IF (output_unit > 0) WRITE (unit=output_unit, fmt='(/,(T3,A,T61,I10))') &
244 " Calculate PDOS at iteration step ", iterstep
245 CALL get_qs_env(qs_env=qs_env, &
246 matrix_s=s_matrix, &
247 dft_control=dft_control)
248
249 CALL get_atomic_kind_set(atomic_kind_set, natom=natom)
250 CALL get_qs_kind_set(qs_kind_set, nsgf=nsgf, maxlgto=maxlgto)
251 nkind = SIZE(atomic_kind_set)
252
253 CALL get_mo_set(mo_set=mo_set, mo_coeff=mo_coeff, homo=homo, nao=nao, nmo=nmo, &
254 mu=e_fermi)
255 CALL cp_fm_get_info(mo_coeff, &
256 context=context, para_env=para_env, &
257 nrow_global=nrow_global, &
258 ncol_global=ncol_global)
259
260 CALL section_vals_val_get(dft_section, trim(my_print_key)//"%OUT_EACH_MO", i_val=out_each)
261 IF (out_each == -1) out_each = nao + 1
262 CALL section_vals_val_get(dft_section, trim(my_print_key)//"%DELTA_E", r_val=de)
263 CALL section_vals_val_get(dft_section, trim(my_print_key)//"%BROADEN_TYPE", i_val=broaden_type)
264 CALL section_vals_val_get(dft_section, trim(my_print_key)//"%BROADEN_WIDTH", r_val=broaden_width)
265 CALL section_vals_val_get(dft_section, trim(my_print_key)//"%VOIGT_MIXING", r_val=voigt_mixing)
266 CALL section_vals_val_get(dft_section, trim(my_print_key)//"%NDIGITS", i_val=ndigits)
267 CALL section_vals_val_get(dft_section, trim(my_print_key)//"%ENERGY_UNIT", i_val=energy_unit)
268 CALL section_vals_val_get(dft_section, trim(my_print_key)//"%ENERGY_ZERO", i_val=energy_zero)
269 ndigits = min(max(ndigits, 1), 10)
270 do_broaden = (broaden_width > 0.0_dp)
271 IF (do_broaden) de = max(de, 0.00001_dp)
272 nvirt = 0
273 NULLIFY (evals_virt)
274 IF (PRESENT(unoccupied_orbs) .AND. PRESENT(unoccupied_evals)) THEN
275 IF (ASSOCIATED(unoccupied_evals%array)) THEN
276 nvirt = SIZE(unoccupied_evals%array)
277 IF (nvirt > 0) THEN
278 mo_virt => unoccupied_orbs
279 evals_virt => unoccupied_evals%array
280 END IF
281 END IF
282 END IF
283 do_virt = (nvirt > 0)
284
285 calc_matsh = .true.
286 IF (PRESENT(external_matrix_shalf)) calc_matsh = .false.
287
288 ! Create S^1/2 : from sparse to full matrix, if no external available
289 IF (calc_matsh) THEN
290 NULLIFY (matrix_shalf)
291 CALL cp_fm_struct_create(fm_struct_tmp, para_env=para_env, context=context, &
292 nrow_global=nrow_global, ncol_global=nrow_global)
293 ALLOCATE (matrix_shalf)
294 CALL cp_fm_create(matrix_shalf, fm_struct_tmp, name="matrix_shalf")
295 CALL cp_fm_create(matrix_work, fm_struct_tmp, name="matrix_work")
296 CALL cp_fm_struct_release(fm_struct_tmp)
297 CALL copy_dbcsr_to_fm(s_matrix(1)%matrix, matrix_shalf)
298 CALL cp_fm_power(matrix_shalf, matrix_work, 0.5_dp, epsilon(0.0_dp), n_dependent)
299 CALL cp_fm_release(matrix_work)
300 ELSE
301 matrix_shalf => external_matrix_shalf
302 END IF
303
304 ! Multiply S^(1/2) time the mOS coefficients to get orthonormalized MOS
305 CALL cp_fm_struct_create(fm_struct_tmp, para_env=para_env, context=context, &
306 nrow_global=nrow_global, ncol_global=ncol_global)
307 CALL cp_fm_create(matrix_shalfc, fm_struct_tmp, name="matrix_shalfc")
308 CALL parallel_gemm("N", "N", nrow_global, ncol_global, nrow_global, &
309 1.0_dp, matrix_shalf, mo_coeff, 0.0_dp, matrix_shalfc)
310 CALL cp_fm_struct_release(fm_struct_tmp)
311
312 IF (do_virt) THEN
313 IF (output_unit > 0) WRITE (unit=output_unit, fmt='(/,(T3,A,T14,I10,T27,A))') &
314 " Use ", nvirt, " additional unoccupied KS orbitals"
315 CALL cp_fm_struct_create(fm_struct_tmp, para_env=para_env, context=context, &
316 nrow_global=nrow_global, ncol_global=nvirt)
317 CALL cp_fm_create(matrix_work, fm_struct_tmp, name="matrix_shalfc")
318 CALL parallel_gemm("N", "N", nrow_global, nvirt, nrow_global, &
319 1.0_dp, matrix_shalf, mo_virt, 0.0_dp, matrix_work)
320 CALL cp_fm_struct_release(fm_struct_tmp)
321 END IF
322
323 IF (calc_matsh) THEN
324 CALL cp_fm_release(matrix_shalf)
325 DEALLOCATE (matrix_shalf)
326 END IF
327 ! Array to store the PDOS per kind and angular momentum
328 do_ldos = .false.
329 ldos_section => section_vals_get_subs_vals(dft_section, trim(my_print_key)//"%LDOS")
330
331 CALL section_vals_get(ldos_section, n_repetition=nldos)
332 IF (nldos > 0) THEN
333 IF (output_unit > 0) WRITE (unit=output_unit, fmt='(/,(T3,A,T61,I10))') &
334 " Prepare the list of atoms for LDOS. Number of lists: ", nldos
335 do_ldos = .true.
336 ALLOCATE (ldos_p(nldos))
337 ALLOCATE (ldos_index(nldos))
338 DO ildos = 1, nldos
339 WRITE (ldos_index(ildos), '(I0)') ildos
340 ALLOCATE (ldos_p(ildos)%ldos)
341 NULLIFY (ldos_p(ildos)%ldos%pdos_array)
342 NULLIFY (ldos_p(ildos)%ldos%list_index)
343
344 CALL section_vals_val_get(ldos_section, "LIST", i_rep_section=ildos, n_rep_val=n_rep)
345 IF (n_rep > 0) THEN
346 ldos_p(ildos)%ldos%nlist = 0
347 DO ir = 1, n_rep
348 NULLIFY (list)
349 CALL section_vals_val_get(ldos_section, "LIST", i_rep_section=ildos, i_rep_val=ir, &
350 i_vals=list)
351 IF (ASSOCIATED(list)) THEN
352 CALL reallocate(ldos_p(ildos)%ldos%list_index, 1, ldos_p(ildos)%ldos%nlist + SIZE(list))
353 DO i = 1, SIZE(list)
354 ldos_p(ildos)%ldos%list_index(i + ldos_p(ildos)%ldos%nlist) = list(i)
355 END DO
356 ldos_p(ildos)%ldos%nlist = ldos_p(ildos)%ldos%nlist + SIZE(list)
357 END IF
358 END DO
359 ELSE
360 ! stop, LDOS without list of atoms is not implemented
361 END IF
362
363 IF (output_unit > 0) WRITE (unit=output_unit, fmt='((T10,A,T18,I6,T25,A,T36,I10,A))') &
364 " List ", ildos, " contains ", ldos_p(ildos)%ldos%nlist, " atoms"
365 CALL section_vals_val_get(ldos_section, "COMPONENTS", i_rep_section=ildos, &
366 l_val=ldos_p(ildos)%ldos%separate_components)
367 IF (ldos_p(ildos)%ldos%separate_components) THEN
368 ALLOCATE (ldos_p(ildos)%ldos%pdos_array(nsoset(maxlgto), nmo + nvirt))
369 ELSE
370 ALLOCATE (ldos_p(ildos)%ldos%pdos_array(0:maxlgto, nmo + nvirt))
371 END IF
372 ldos_p(ildos)%ldos%pdos_array = 0.0_dp
373 ldos_p(ildos)%ldos%maxl = -1
374
375 END DO
376 END IF
377
378 do_r_ldos = .false.
379 ldos_section => section_vals_get_subs_vals(dft_section, trim(my_print_key)//"%R_LDOS")
380 CALL section_vals_get(ldos_section, n_repetition=n_r_ldos)
381 IF (n_r_ldos > 0) THEN
382 do_r_ldos = .true.
383 IF (output_unit > 0) WRITE (unit=output_unit, fmt='(/,(T3,A,T61,I10))') &
384 " Prepare the list of points for R_LDOS. Number of lists: ", n_r_ldos
385 ALLOCATE (r_ldos_p(n_r_ldos))
386 ALLOCATE (r_ldos_index(n_r_ldos))
387 CALL get_qs_env(qs_env=qs_env, &
388 cell=cell, &
389 dft_control=dft_control, &
390 pw_env=pw_env)
391 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
392 pw_pools=pw_pools)
393
394 CALL auxbas_pw_pool%create_pw(wf_r)
395 CALL auxbas_pw_pool%create_pw(wf_g)
396 ALLOCATE (read_r(4, n_r_ldos))
397 DO ildos = 1, n_r_ldos
398 WRITE (r_ldos_index(ildos), '(I0)') ildos
399 ALLOCATE (r_ldos_p(ildos)%ldos)
400 NULLIFY (r_ldos_p(ildos)%ldos%pdos_array)
401 NULLIFY (r_ldos_p(ildos)%ldos%list_index)
402
403 CALL section_vals_val_get(ldos_section, "LIST", i_rep_section=ildos, n_rep_val=n_rep)
404 IF (n_rep > 0) THEN
405 r_ldos_p(ildos)%ldos%nlist = 0
406 DO ir = 1, n_rep
407 NULLIFY (list)
408 CALL section_vals_val_get(ldos_section, "LIST", i_rep_section=ildos, i_rep_val=ir, &
409 i_vals=list)
410 IF (ASSOCIATED(list)) THEN
411 CALL reallocate(r_ldos_p(ildos)%ldos%list_index, 1, r_ldos_p(ildos)%ldos%nlist + SIZE(list))
412 DO i = 1, SIZE(list)
413 r_ldos_p(ildos)%ldos%list_index(i + r_ldos_p(ildos)%ldos%nlist) = list(i)
414 END DO
415 r_ldos_p(ildos)%ldos%nlist = r_ldos_p(ildos)%ldos%nlist + SIZE(list)
416 END IF
417 END DO
418 ELSE
419 ! stop, LDOS without list of atoms is not implemented
420 END IF
421
422 ALLOCATE (r_ldos_p(ildos)%ldos%pdos_array(nmo + nvirt))
423 r_ldos_p(ildos)%ldos%pdos_array = 0.0_dp
424 read_r(1:3, ildos) = .false.
425 CALL section_vals_val_get(ldos_section, "XRANGE", i_rep_section=ildos, explicit=read_r(1, ildos))
426 IF (read_r(1, ildos)) THEN
427 CALL section_vals_val_get(ldos_section, "XRANGE", i_rep_section=ildos, r_vals= &
428 r_ldos_p(ildos)%ldos%x_range)
429 ELSE
430 ALLOCATE (r_ldos_p(ildos)%ldos%x_range(2))
431 r_ldos_p(ildos)%ldos%x_range = 0.0_dp
432 END IF
433 CALL section_vals_val_get(ldos_section, "YRANGE", i_rep_section=ildos, explicit=read_r(2, ildos))
434 IF (read_r(2, ildos)) THEN
435 CALL section_vals_val_get(ldos_section, "YRANGE", i_rep_section=ildos, r_vals= &
436 r_ldos_p(ildos)%ldos%y_range)
437 ELSE
438 ALLOCATE (r_ldos_p(ildos)%ldos%y_range(2))
439 r_ldos_p(ildos)%ldos%y_range = 0.0_dp
440 END IF
441 CALL section_vals_val_get(ldos_section, "ZRANGE", i_rep_section=ildos, explicit=read_r(3, ildos))
442 IF (read_r(3, ildos)) THEN
443 CALL section_vals_val_get(ldos_section, "ZRANGE", i_rep_section=ildos, r_vals= &
444 r_ldos_p(ildos)%ldos%z_range)
445 ELSE
446 ALLOCATE (r_ldos_p(ildos)%ldos%z_range(2))
447 r_ldos_p(ildos)%ldos%z_range = 0.0_dp
448 END IF
449
450 CALL section_vals_val_get(ldos_section, "ERANGE", i_rep_section=ildos, explicit=read_r(4, ildos))
451 IF (read_r(4, ildos)) THEN
452 CALL section_vals_val_get(ldos_section, "ERANGE", i_rep_section=ildos, &
453 r_vals=r_ldos_p(ildos)%ldos%eval_range)
454 ELSE
455 ALLOCATE (r_ldos_p(ildos)%ldos%eval_range(2))
456 r_ldos_p(ildos)%ldos%eval_range(1) = -huge(0.0_dp)
457 r_ldos_p(ildos)%ldos%eval_range(2) = +huge(0.0_dp)
458 END IF
459
460 bo => wf_r%pw_grid%bounds_local
461 dh = wf_r%pw_grid%dh
462 dvol = wf_r%pw_grid%dvol
463 np_tot = wf_r%pw_grid%npts(1)*wf_r%pw_grid%npts(2)*wf_r%pw_grid%npts(3)
464 ALLOCATE (r_ldos_p(ildos)%ldos%index_grid_local(3, np_tot))
465
466 r_ldos_p(ildos)%ldos%npoints = 0
467 DO jz = bo(1, 3), bo(2, 3)
468 DO jy = bo(1, 2), bo(2, 2)
469 DO jx = bo(1, 1), bo(2, 1)
470 !compute the position of the grid point
471 i = jx - wf_r%pw_grid%bounds(1, 1)
472 j = jy - wf_r%pw_grid%bounds(1, 2)
473 k = jz - wf_r%pw_grid%bounds(1, 3)
474 r(3) = k*dh(3, 3) + j*dh(3, 2) + i*dh(3, 1)
475 r(2) = k*dh(2, 3) + j*dh(2, 2) + i*dh(2, 1)
476 r(1) = k*dh(1, 3) + j*dh(1, 2) + i*dh(1, 1)
477
478 DO il = 1, r_ldos_p(ildos)%ldos%nlist
479 iatom = r_ldos_p(ildos)%ldos%list_index(il)
480 ratom = particle_set(iatom)%r
481 r_vec = pbc(ratom, r, cell)
482 IF (cell%orthorhombic) THEN
483 IF (cell%perd(1) == 0) r_vec(1) = modulo(r_vec(1), cell%hmat(1, 1))
484 IF (cell%perd(2) == 0) r_vec(2) = modulo(r_vec(2), cell%hmat(2, 2))
485 IF (cell%perd(3) == 0) r_vec(3) = modulo(r_vec(3), cell%hmat(3, 3))
486 END IF
487
488 in_x = 0
489 in_y = 0
490 in_z = 0
491 IF (r_ldos_p(ildos)%ldos%x_range(1) /= 0.0_dp) THEN
492 IF (r_vec(1) > r_ldos_p(ildos)%ldos%x_range(1) .AND. &
493 r_vec(1) < r_ldos_p(ildos)%ldos%x_range(2)) THEN
494 in_x = 1
495 END IF
496 ELSE
497 in_x = 1
498 END IF
499 IF (r_ldos_p(ildos)%ldos%y_range(1) /= 0.0_dp) THEN
500 IF (r_vec(2) > r_ldos_p(ildos)%ldos%y_range(1) .AND. &
501 r_vec(2) < r_ldos_p(ildos)%ldos%y_range(2)) THEN
502 in_y = 1
503 END IF
504 ELSE
505 in_y = 1
506 END IF
507 IF (r_ldos_p(ildos)%ldos%z_range(1) /= 0.0_dp) THEN
508 IF (r_vec(3) > r_ldos_p(ildos)%ldos%z_range(1) .AND. &
509 r_vec(3) < r_ldos_p(ildos)%ldos%z_range(2)) THEN
510 in_z = 1
511 END IF
512 ELSE
513 in_z = 1
514 END IF
515 IF (in_x*in_y*in_z > 0) THEN
516 r_ldos_p(ildos)%ldos%npoints = r_ldos_p(ildos)%ldos%npoints + 1
517 r_ldos_p(ildos)%ldos%index_grid_local(1, r_ldos_p(ildos)%ldos%npoints) = jx
518 r_ldos_p(ildos)%ldos%index_grid_local(2, r_ldos_p(ildos)%ldos%npoints) = jy
519 r_ldos_p(ildos)%ldos%index_grid_local(3, r_ldos_p(ildos)%ldos%npoints) = jz
520 EXIT
521 END IF
522 END DO
523 END DO
524 END DO
525 END DO
526 CALL reallocate(r_ldos_p(ildos)%ldos%index_grid_local, 1, 3, 1, r_ldos_p(ildos)%ldos%npoints)
527 npoints = r_ldos_p(ildos)%ldos%npoints
528 CALL para_env%sum(npoints)
529 IF (output_unit > 0) WRITE (unit=output_unit, fmt='((T10,A,T18,I6,T25,A,T36,I10,A))') &
530 " List ", ildos, " contains ", npoints, " grid points"
531 END DO
532 END IF
533
534 IF (trim(my_print_key) == "PRINT%DOS") THEN
535 CALL section_vals_val_get(dft_section, trim(my_print_key)//"%PDOS%COMPONENTS", l_val=separate_components)
536 ELSE
537 CALL section_vals_val_get(dft_section, trim(my_print_key)//"%COMPONENTS", l_val=separate_components)
538 END IF
539 IF (separate_components) THEN
540 ALLOCATE (pdos_array(nsoset(maxlgto), nkind, nmo + nvirt))
541 ELSE
542 ALLOCATE (pdos_array(0:maxlgto, nkind, nmo + nvirt))
543 END IF
544 IF (do_virt) THEN
545 ALLOCATE (eigenvalues(nmo + nvirt))
546 eigenvalues(1:nmo) = mo_set%eigenvalues(1:nmo)
547 eigenvalues(nmo + 1:nmo + nvirt) = evals_virt(1:nvirt)
548 ALLOCATE (occupation_numbers(nmo + nvirt))
549 occupation_numbers(:) = 0.0_dp
550 occupation_numbers(1:nmo) = mo_set%occupation_numbers(1:nmo)
551 ELSE
552 eigenvalues => mo_set%eigenvalues
553 occupation_numbers => mo_set%occupation_numbers
554 END IF
555
556 hoco = -huge(0.0_dp)
557 fractional_occupation = .false.
558 DO imo = 1, nmo + nvirt
559 IF (occupation_numbers(imo) > 1.0e-10_dp) hoco = max(hoco, eigenvalues(imo))
560 IF (abs(occupation_numbers(imo) - real(nint(occupation_numbers(imo)), kind=dp)) > &
561 1.0e-8_dp) fractional_occupation = .true.
562 END DO
563 IF (hoco < -0.5_dp*huge(0.0_dp)) hoco = e_fermi
564 resolved_energy_zero = dos_resolve_energy_zero(energy_zero, dft_control%smear, fractional_occupation)
565 SELECT CASE (resolved_energy_zero)
566 CASE (dos_energy_zero_absolute)
567 energy_ref = 0.0_dp
568 CASE (dos_energy_zero_hoco)
569 energy_ref = hoco
570 CASE DEFAULT
571 energy_ref = e_fermi
572 END SELECT
573 energy_factor = dos_energy_scale(energy_unit)
574 energy_label = dos_energy_label(energy_unit)
575 zero_label = dos_energy_zero_label(resolved_energy_zero)
576 IF (energy_zero == dos_energy_zero_auto) zero_label = "AUTO -> "//trim(zero_label)
577 ev_factor = dos_energy_scale(dos_energy_unit_ev)
578
579 pdos_array = 0.0_dp
580 nao = mo_set%nao
581 ALLOCATE (vecbuffer(1, nao))
582 vecbuffer = 0.0_dp
583 ALLOCATE (firstrow(natom))
584 firstrow = 0
585
586 !Adjust energy range for r_ldos
587 DO ildos = 1, n_r_ldos
588 IF (eigenvalues(1) > r_ldos_p(ildos)%ldos%eval_range(1)) &
589 r_ldos_p(ildos)%ldos%eval_range(1) = eigenvalues(1)
590 IF (eigenvalues(nmo + nvirt) < r_ldos_p(ildos)%ldos%eval_range(2)) &
591 r_ldos_p(ildos)%ldos%eval_range(2) = eigenvalues(nmo + nvirt)
592 END DO
593
594 IF (output_unit > 0) WRITE (unit=output_unit, fmt='(/,(T15,A))') &
595 "---- PDOS: start iteration on the KS states --- "
596
597 DO imo = 1, nmo + nvirt
598
599 IF (output_unit > 0 .AND. mod(imo, out_each) == 0) WRITE (unit=output_unit, fmt='((T20,A,I10))') &
600 " KS state index : ", imo
601 ! Extract the eigenvector from the distributed full matrix
602 IF (imo > nmo) THEN
603 CALL cp_fm_get_submatrix(matrix_work, vecbuffer, 1, imo - nmo, &
604 nao, 1, transpose=.true.)
605 ELSE
606 CALL cp_fm_get_submatrix(matrix_shalfc, vecbuffer, 1, imo, &
607 nao, 1, transpose=.true.)
608 END IF
609
610 ! Calculate the pdos for all the kinds
611 irow = 1
612 DO iatom = 1, natom
613 firstrow(iatom) = irow
614 NULLIFY (orb_basis_set)
615 CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind)
616 CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set)
617 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
618 nset=nset, &
619 nshell=nshell, &
620 l=l, maxl=maxl)
621 IF (separate_components) THEN
622 isgf = 1
623 DO iset = 1, nset
624 DO ishell = 1, nshell(iset)
625 lshell = l(ishell, iset)
626 DO iso = 1, nso(lshell)
627 lcomponent = nsoset(lshell - 1) + iso
628 pdos_array(lcomponent, ikind, imo) = &
629 pdos_array(lcomponent, ikind, imo) + &
630 vecbuffer(1, irow)*vecbuffer(1, irow)
631 irow = irow + 1
632 END DO ! iso
633 END DO ! ishell
634 END DO ! iset
635 ELSE
636 isgf = 1
637 DO iset = 1, nset
638 DO ishell = 1, nshell(iset)
639 lshell = l(ishell, iset)
640 DO iso = 1, nso(lshell)
641 pdos_array(lshell, ikind, imo) = &
642 pdos_array(lshell, ikind, imo) + &
643 vecbuffer(1, irow)*vecbuffer(1, irow)
644 irow = irow + 1
645 END DO ! iso
646 END DO ! ishell
647 END DO ! iset
648 END IF
649 END DO ! iatom
650
651 ! Calculate the pdos for all the lists
652 DO ildos = 1, nldos
653 DO il = 1, ldos_p(ildos)%ldos%nlist
654 iatom = ldos_p(ildos)%ldos%list_index(il)
655
656 irow = firstrow(iatom)
657 NULLIFY (orb_basis_set)
658 CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind)
659 CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set)
660
661 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
662 nset=nset, &
663 nshell=nshell, &
664 l=l, maxl=maxl)
665 ldos_p(ildos)%ldos%maxl = max(ldos_p(ildos)%ldos%maxl, maxl)
666 IF (ldos_p(ildos)%ldos%separate_components) THEN
667 isgf = 1
668 DO iset = 1, nset
669 DO ishell = 1, nshell(iset)
670 lshell = l(ishell, iset)
671 DO iso = 1, nso(lshell)
672 lcomponent = nsoset(lshell - 1) + iso
673 ldos_p(ildos)%ldos%pdos_array(lcomponent, imo) = &
674 ldos_p(ildos)%ldos%pdos_array(lcomponent, imo) + &
675 vecbuffer(1, irow)*vecbuffer(1, irow)
676 irow = irow + 1
677 END DO ! iso
678 END DO ! ishell
679 END DO ! iset
680 ELSE
681 isgf = 1
682 DO iset = 1, nset
683 DO ishell = 1, nshell(iset)
684 lshell = l(ishell, iset)
685 DO iso = 1, nso(lshell)
686 ldos_p(ildos)%ldos%pdos_array(lshell, imo) = &
687 ldos_p(ildos)%ldos%pdos_array(lshell, imo) + &
688 vecbuffer(1, irow)*vecbuffer(1, irow)
689 irow = irow + 1
690 END DO ! iso
691 END DO ! ishell
692 END DO ! iset
693 END IF
694 END DO !il
695 END DO !ildos
696
697 ! Calculate the DOS projected in a given volume in real space
698 DO ildos = 1, n_r_ldos
699 IF (r_ldos_p(ildos)%ldos%eval_range(1) <= eigenvalues(imo) .AND. &
700 r_ldos_p(ildos)%ldos%eval_range(2) >= eigenvalues(imo)) THEN
701
702 IF (imo > nmo) THEN
703 CALL calculate_wavefunction(mo_virt, imo - nmo, &
704 wf_r, wf_g, atomic_kind_set, qs_kind_set, cell, dft_control, particle_set, &
705 pw_env)
706 ELSE
707 CALL calculate_wavefunction(mo_coeff, imo, &
708 wf_r, wf_g, atomic_kind_set, qs_kind_set, cell, dft_control, particle_set, &
709 pw_env)
710 END IF
711 r_ldos_p(ildos)%ldos%pdos_array(imo) = 0.0_dp
712 DO il = 1, r_ldos_p(ildos)%ldos%npoints
713 j = j + 1
714 jx = r_ldos_p(ildos)%ldos%index_grid_local(1, il)
715 jy = r_ldos_p(ildos)%ldos%index_grid_local(2, il)
716 jz = r_ldos_p(ildos)%ldos%index_grid_local(3, il)
717 r_ldos_p(ildos)%ldos%pdos_array(imo) = r_ldos_p(ildos)%ldos%pdos_array(imo) + &
718 wf_r%array(jx, jy, jz)*wf_r%array(jx, jy, jz)
719 END DO
720 r_ldos_p(ildos)%ldos%pdos_array(imo) = r_ldos_p(ildos)%ldos%pdos_array(imo)*dvol
721 END IF
722 END DO
723 END DO ! imo
724
725 CALL cp_fm_release(matrix_shalfc)
726 DEALLOCATE (vecbuffer)
727
728 CALL section_vals_val_get(dft_section, trim(my_print_key)//"%APPEND", l_val=append)
729 IF (append .AND. iterstep > 1) THEN
730 my_pos = "APPEND"
731 ELSE
732 my_pos = "REWIND"
733 END IF
734 my_act = "WRITE"
735 IF (write_standard .OR. write_raw) THEN
736 DO ikind = 1, nkind
737
738 NULLIFY (orb_basis_set)
739 CALL get_atomic_kind(atomic_kind_set(ikind), name=kind_name)
740 CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set)
741 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, maxl=maxl)
742
743 ! basis none has no associated maxl, and no pdos
744 IF (maxl < 0) cycle
745
746 IF (PRESENT(ispin)) THEN
747 IF (PRESENT(xas_mittle)) THEN
748 my_mittle = trim(xas_mittle)//trim(spin(ispin))//"_k"//trim(adjustl(cp_to_string(ikind)))
749 ELSE
750 my_mittle = trim(spin(ispin))//"_k"//trim(adjustl(cp_to_string(ikind)))
751 END IF
752 my_spin = ispin
753 ELSE
754 my_mittle = "k"//trim(adjustl(cp_to_string(ikind)))
755 my_spin = 1
756 END IF
757
758 IF (write_standard .AND. do_broaden) THEN
759 IF (separate_components) THEN
760 CALL write_broadened_pdos(logger, dft_section, trim(my_mittle), my_pos, my_act, iterstep, &
761 e_fermi, hoco, energy_ref, trim(zero_label), &
762 "Projected DOS for atomic kind "//trim(kind_name), &
763 maxl, .true., pdos_array(1:nsoset(maxl), ikind, :), &
764 eigenvalues, nmo + nvirt, de, broaden_type, broaden_width, &
765 voigt_mixing, ndigits, pdos_print_key=trim(my_print_key))
766 ELSE
767 CALL write_broadened_pdos(logger, dft_section, trim(my_mittle), my_pos, my_act, iterstep, &
768 e_fermi, hoco, energy_ref, trim(zero_label), &
769 "Projected DOS for atomic kind "//trim(kind_name), &
770 maxl, .false., pdos_array(0:maxl, ikind, :), &
771 eigenvalues, nmo + nvirt, de, broaden_type, broaden_width, &
772 voigt_mixing, ndigits, pdos_print_key=trim(my_print_key))
773 END IF
774 END IF
775
776 IF (write_raw) THEN
777 iw = cp_print_key_unit_nr(logger, dft_section, trim(my_print_key), &
778 extension=".pdos_raw", file_position=my_pos, file_action=my_act, &
779 file_form="FORMATTED", middle_name=trim(my_mittle))
780 IF (iw > 0) THEN
781
782 fmtstr1 = "(I8,2X,2F16.6, (2X,F16.8))"
783 fmtstr2 = "(A42, (10X,A8))"
784 IF (separate_components) THEN
785 WRITE (unit=fmtstr1(15:16), fmt="(I2)") nsoset(maxl) + 1
786 WRITE (unit=fmtstr2(6:7), fmt="(I2)") nsoset(maxl) + 1
787 ELSE
788 WRITE (unit=fmtstr1(15:16), fmt="(I2)") maxl + 2
789 WRITE (unit=fmtstr2(6:7), fmt="(I2)") maxl + 2
790 END IF
791
792 WRITE (unit=iw, fmt="(A,I0)") &
793 "# Projected DOS for atomic kind "//trim(kind_name)//" at iteration step i = ", iterstep
794 WRITE (unit=iw, fmt="(A,F12.6,A,F12.6,A)") &
795 "# E(Fermi) = ", e_fermi, " a.u. = ", e_fermi*ev_factor, " eV"
796 WRITE (unit=iw, fmt="(A,F12.6,A,F12.6,A)") &
797 "# E(HOCO) = ", hoco, " a.u. = ", hoco*ev_factor, " eV"
798 WRITE (unit=iw, fmt="(A,A)") "# Energy zero: ", trim(zero_label)
799 IF (separate_components) THEN
800 ALLOCATE (tmp_str(0:0, 0:maxl, -maxl:maxl))
801 tmp_str = ""
802 DO j = 0, maxl
803 DO i = -j, j
804 tmp_str(0, j, i) = sgf_symbol(0, j, i)
805 END DO
806 END DO
807
808 WRITE (unit=iw, fmt=fmtstr2) &
809 "# MO "//trim(energy_label)//" Occupation", "Total", &
810 ((trim(tmp_str(0, il, im)), im=-il, il), il=0, maxl)
811 DO imo = 1, nmo + nvirt
812 WRITE (unit=iw, fmt=fmtstr1) imo, (eigenvalues(imo) - energy_ref)*energy_factor, &
813 occupation_numbers(imo), sum(pdos_array(1:nsoset(maxl), ikind, imo)), &
814 (pdos_array(lshell, ikind, imo), lshell=1, nsoset(maxl))
815 END DO
816 DEALLOCATE (tmp_str)
817 ELSE
818 WRITE (unit=iw, fmt=fmtstr2) &
819 "# MO "//trim(energy_label)//" Occupation", "Total", &
820 (trim(l_sym(il)), il=0, maxl)
821 DO imo = 1, nmo + nvirt
822 WRITE (unit=iw, fmt=fmtstr1) imo, (eigenvalues(imo) - energy_ref)*energy_factor, &
823 occupation_numbers(imo), sum(pdos_array(0:maxl, ikind, imo)), &
824 (pdos_array(lshell, ikind, imo), lshell=0, maxl)
825 END DO
826 END IF
827 END IF
828 CALL cp_print_key_finished_output(iw, logger, dft_section, &
829 trim(my_print_key))
830 END IF
831
832 END DO ! ikind
833 END IF
834
835 ! write the pdos for the lists, each ona different file,
836 ! the filenames are indexed with the list number
837 DO ildos = 1, nldos
838 ! basis none has no associated maxl, and no pdos
839 IF (ldos_p(ildos)%ldos%maxl > 0) THEN
840
841 IF (PRESENT(ispin)) THEN
842 IF (PRESENT(xas_mittle)) THEN
843 my_mittle = trim(xas_mittle)//trim(spin(ispin))//"_list"//trim(ldos_index(ildos))
844 ELSE
845 my_mittle = trim(spin(ispin))//"_list"//trim(ldos_index(ildos))
846 END IF
847 my_spin = ispin
848 ELSE
849 my_mittle = "list"//trim(ldos_index(ildos))
850 my_spin = 1
851 END IF
852
853 IF (do_broaden) THEN
854 IF (ldos_p(ildos)%ldos%separate_components) THEN
855 CALL write_broadened_pdos(logger, dft_section, trim(my_mittle), my_pos, my_act, iterstep, &
856 e_fermi, hoco, energy_ref, trim(zero_label), &
857 "Projected DOS for atom list "//trim(ldos_index(ildos)), &
858 ldos_p(ildos)%ldos%maxl, .true., &
859 ldos_p(ildos)%ldos%pdos_array(1:nsoset(ldos_p(ildos)%ldos%maxl), :), &
860 eigenvalues, nmo + nvirt, de, broaden_type, broaden_width, &
861 voigt_mixing, ndigits, pdos_print_key=trim(my_print_key))
862 ELSE
863 CALL write_broadened_pdos(logger, dft_section, trim(my_mittle), my_pos, my_act, iterstep, &
864 e_fermi, hoco, energy_ref, trim(zero_label), &
865 "Projected DOS for atom list "//trim(ldos_index(ildos)), &
866 ldos_p(ildos)%ldos%maxl, .false., &
867 ldos_p(ildos)%ldos%pdos_array(0:ldos_p(ildos)%ldos%maxl, :), &
868 eigenvalues, nmo + nvirt, de, broaden_type, broaden_width, &
869 voigt_mixing, ndigits, pdos_print_key=trim(my_print_key))
870 END IF
871 END IF
872
873 iw = cp_print_key_unit_nr(logger, dft_section, trim(my_print_key), &
874 extension=".pdos_raw", file_position=my_pos, file_action=my_act, &
875 file_form="FORMATTED", middle_name=trim(my_mittle))
876 IF (iw > 0) THEN
877
878 fmtstr1 = "(I8,2X,2F16.6, (2X,F16.8))"
879 fmtstr2 = "(A42, (10X,A8))"
880 IF (ldos_p(ildos)%ldos%separate_components) THEN
881 WRITE (unit=fmtstr1(15:16), fmt="(I2)") nsoset(ldos_p(ildos)%ldos%maxl) + 1
882 WRITE (unit=fmtstr2(6:7), fmt="(I2)") nsoset(ldos_p(ildos)%ldos%maxl) + 1
883 ELSE
884 WRITE (unit=fmtstr1(15:16), fmt="(I2)") ldos_p(ildos)%ldos%maxl + 2
885 WRITE (unit=fmtstr2(6:7), fmt="(I2)") ldos_p(ildos)%ldos%maxl + 2
886 END IF
887
888 WRITE (unit=iw, fmt="(A,I0,A,I0,A,I0)") &
889 "# Projected DOS for list ", ildos, " of ", ldos_p(ildos)%ldos%nlist, &
890 " atoms, at iteration step i = ", iterstep
891 WRITE (unit=iw, fmt="(A,F12.6,A,F12.6,A)") &
892 "# E(Fermi) = ", e_fermi, " a.u. = ", e_fermi*ev_factor, " eV"
893 WRITE (unit=iw, fmt="(A,F12.6,A,F12.6,A)") &
894 "# E(HOCO) = ", hoco, " a.u. = ", hoco*ev_factor, " eV"
895 WRITE (unit=iw, fmt="(A,A)") "# Energy zero: ", trim(zero_label)
896 IF (ldos_p(ildos)%ldos%separate_components) THEN
897 ALLOCATE (tmp_str(0:0, 0:ldos_p(ildos)%ldos%maxl, -ldos_p(ildos)%ldos%maxl:ldos_p(ildos)%ldos%maxl))
898 tmp_str = ""
899 DO j = 0, ldos_p(ildos)%ldos%maxl
900 DO i = -j, j
901 tmp_str(0, j, i) = sgf_symbol(0, j, i)
902 END DO
903 END DO
904
905 WRITE (unit=iw, fmt=fmtstr2) &
906 "# MO "//trim(energy_label)//" Occupation", "Total", &
907 ((trim(tmp_str(0, il, im)), im=-il, il), il=0, ldos_p(ildos)%ldos%maxl)
908 DO imo = 1, nmo + nvirt
909 WRITE (unit=iw, fmt=fmtstr1) imo, (eigenvalues(imo) - energy_ref)*energy_factor, &
910 occupation_numbers(imo), &
911 sum(ldos_p(ildos)%ldos%pdos_array(1:nsoset(ldos_p(ildos)%ldos%maxl), imo)), &
912 (ldos_p(ildos)%ldos%pdos_array(lshell, imo), &
913 lshell=1, nsoset(ldos_p(ildos)%ldos%maxl))
914 END DO
915 DEALLOCATE (tmp_str)
916 ELSE
917 WRITE (unit=iw, fmt=fmtstr2) &
918 "# MO "//trim(energy_label)//" Occupation", "Total", &
919 (trim(l_sym(il)), il=0, ldos_p(ildos)%ldos%maxl)
920 DO imo = 1, nmo + nvirt
921 WRITE (unit=iw, fmt=fmtstr1) imo, (eigenvalues(imo) - energy_ref)*energy_factor, &
922 occupation_numbers(imo), &
923 sum(ldos_p(ildos)%ldos%pdos_array(0:ldos_p(ildos)%ldos%maxl, imo)), &
924 (ldos_p(ildos)%ldos%pdos_array(lshell, imo), lshell=0, ldos_p(ildos)%ldos%maxl)
925 END DO
926 END IF
927 END IF
928 CALL cp_print_key_finished_output(iw, logger, dft_section, &
929 trim(my_print_key))
930 END IF ! maxl>0
931 END DO ! ildos
932
933 ! write the pdos for the lists, each ona different file,
934 ! the filenames are indexed with the list number
935 DO ildos = 1, n_r_ldos
936
937 npoints = r_ldos_p(ildos)%ldos%npoints
938 CALL para_env%sum(npoints)
939 CALL para_env%sum(np_tot)
940 CALL para_env%sum(r_ldos_p(ildos)%ldos%pdos_array)
941 IF (PRESENT(ispin)) THEN
942 IF (PRESENT(xas_mittle)) THEN
943 my_mittle = trim(xas_mittle)//trim(spin(ispin))//"_r_list"//trim(r_ldos_index(ildos))
944 ELSE
945 my_mittle = trim(spin(ispin))//"_r_list"//trim(r_ldos_index(ildos))
946 END IF
947 my_spin = ispin
948 ELSE
949 my_mittle = "r_list"//trim(r_ldos_index(ildos))
950 my_spin = 1
951 END IF
952
953 iw = cp_print_key_unit_nr(logger, dft_section, trim(my_print_key), &
954 extension=".pdos_raw", file_position=my_pos, file_action=my_act, &
955 file_form="FORMATTED", middle_name=trim(my_mittle))
956 IF (iw > 0) THEN
957 fmtstr1 = "(I8,2X,2F16.6, (2X,F16.8))"
958 fmtstr2 = "(A42, (10X,A8))"
959
960 WRITE (unit=iw, fmt="(A,I0,A,F12.6,F12.6,A)") &
961 "# Projected DOS in real space, using ", npoints, &
962 " points of the grid, and eval in the range", r_ldos_p(ildos)%ldos%eval_range(1:2), " Hartree"
963 WRITE (unit=iw, fmt="(A,F12.6,A,F12.6,A)") &
964 "# E(Fermi) = ", e_fermi, " a.u. = ", e_fermi*ev_factor, " eV"
965 WRITE (unit=iw, fmt="(A,F12.6,A,F12.6,A)") &
966 "# E(HOCO) = ", hoco, " a.u. = ", hoco*ev_factor, " eV"
967 WRITE (unit=iw, fmt="(A,A)") "# Energy zero: ", trim(zero_label)
968 WRITE (unit=iw, fmt="(A,A,A)") &
969 "# MO ", trim(energy_label), " Occupation LDOS"
970 DO imo = 1, nmo + nvirt
971 IF (r_ldos_p(ildos)%ldos%eval_range(1) <= eigenvalues(imo) .AND. &
972 r_ldos_p(ildos)%ldos%eval_range(2) >= eigenvalues(imo)) THEN
973 WRITE (unit=iw, fmt="(I8,2X,2F16.6,E20.10,E20.10)") imo, &
974 (eigenvalues(imo) - energy_ref)*energy_factor, occupation_numbers(imo), &
975 r_ldos_p(ildos)%ldos%pdos_array(imo), r_ldos_p(ildos)%ldos%pdos_array(imo)*np_tot
976 END IF
977 END DO
978
979 END IF
980 CALL cp_print_key_finished_output(iw, logger, dft_section, &
981 trim(my_print_key))
982 END DO
983
984 ! deallocate local variables
985 DEALLOCATE (pdos_array)
986 DEALLOCATE (firstrow)
987 IF (do_ldos) THEN
988 DO ildos = 1, nldos
989 DEALLOCATE (ldos_p(ildos)%ldos%pdos_array)
990 DEALLOCATE (ldos_p(ildos)%ldos%list_index)
991 DEALLOCATE (ldos_p(ildos)%ldos)
992 END DO
993 DEALLOCATE (ldos_p)
994 DEALLOCATE (ldos_index)
995 END IF
996 IF (do_r_ldos) THEN
997 DO ildos = 1, n_r_ldos
998 DEALLOCATE (r_ldos_p(ildos)%ldos%index_grid_local)
999 DEALLOCATE (r_ldos_p(ildos)%ldos%pdos_array)
1000 DEALLOCATE (r_ldos_p(ildos)%ldos%list_index)
1001 IF (.NOT. read_r(1, ildos)) THEN
1002 DEALLOCATE (r_ldos_p(ildos)%ldos%x_range)
1003 END IF
1004 IF (.NOT. read_r(2, ildos)) THEN
1005 DEALLOCATE (r_ldos_p(ildos)%ldos%y_range)
1006 END IF
1007 IF (.NOT. read_r(3, ildos)) THEN
1008 DEALLOCATE (r_ldos_p(ildos)%ldos%z_range)
1009 END IF
1010 IF (.NOT. read_r(4, ildos)) THEN
1011 DEALLOCATE (r_ldos_p(ildos)%ldos%eval_range)
1012 END IF
1013 DEALLOCATE (r_ldos_p(ildos)%ldos)
1014 END DO
1015 DEALLOCATE (read_r)
1016 DEALLOCATE (r_ldos_p)
1017 DEALLOCATE (r_ldos_index)
1018 CALL auxbas_pw_pool%give_back_pw(wf_r)
1019 CALL auxbas_pw_pool%give_back_pw(wf_g)
1020 END IF
1021 IF (do_virt) THEN
1022 CALL cp_fm_release(matrix_work)
1023 DEALLOCATE (eigenvalues)
1024 DEALLOCATE (occupation_numbers)
1025 END IF
1026
1027 CALL timestop(handle)
1028
1029 END SUBROUTINE calculate_projected_dos
1030
1031! **************************************************************************************************
1032!> \brief Compute and write broadened projected density of states for k-point calculations.
1033!> \param qs_env ...
1034!> \param dft_section ...
1035!> \param pdos_print_key ...
1036!> \param write_pdos ...
1037!> \param write_pdos_raw ...
1038! **************************************************************************************************
1039 SUBROUTINE calculate_projected_dos_kp(qs_env, dft_section, pdos_print_key, write_pdos, write_pdos_raw)
1040
1041 TYPE(qs_environment_type), POINTER :: qs_env
1042 TYPE(section_vals_type), POINTER :: dft_section
1043 CHARACTER(LEN=*), INTENT(IN), OPTIONAL :: pdos_print_key
1044 LOGICAL, INTENT(IN), OPTIONAL :: write_pdos, write_pdos_raw
1045
1046 CHARACTER(len=*), PARAMETER :: routinen = 'calculate_projected_dos_kp'
1047
1048 CHARACTER(LEN=32) :: zero_label
1049 CHARACTER(LEN=default_string_length) :: kind_name, my_act, my_mittle, my_pos, &
1050 my_print_key, spin(2)
1051 COMPLEX(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: zvecbuffer
1052 INTEGER :: broaden_type, energy_zero, fractional_occupation_int, handle, icomp, ik, ikind, &
1053 imo, ispin, iterstep, maxl, maxlgto, n_r_ldos, nao, ncomp, ndigits, nhist, nkind, nldos, &
1054 nmo_kp, nspins, output_unit, resolved_energy_zero
1055 INTEGER, ALLOCATABLE, DIMENSION(:) :: ao_comp, ao_kind, ao_l, kind_maxl
1056 LOGICAL :: append, fractional_occupation, &
1057 separate_components, should_output, &
1058 write_raw, write_standard
1059 REAL(kind=dp) :: broaden_cutoff, broaden_width, de, e1, &
1060 e2, e_fermi(2), emax, emin, &
1061 energy_ref(2), hoco(2), voigt_mixing, &
1062 wkp
1063 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: ao_weight
1064 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: proj_weight, vecbuffer
1065 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :, :) :: pdos_curve
1066 REAL(kind=dp), DIMENSION(:), POINTER :: eigenvalues, occupation_numbers
1067 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1068 TYPE(cp_cfm_type) :: cshalfc
1069 TYPE(cp_fm_struct_type), POINTER :: fm_struct_tmp
1070 TYPE(cp_fm_type) :: shalfc
1071 TYPE(cp_logger_type), POINTER :: logger
1072 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s_kp
1073 TYPE(dft_control_type), POINTER :: dft_control
1074 TYPE(gto_basis_set_type), POINTER :: orb_basis_set
1075 TYPE(kpoint_env_type), POINTER :: kp
1076 TYPE(kpoint_type), POINTER :: kpoints
1077 TYPE(mo_set_type), POINTER :: mo_set
1078 TYPE(mp_para_env_type), POINTER :: para_env
1079 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1080 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1081 TYPE(qs_scf_env_type), POINTER :: scf_env
1082 TYPE(section_vals_type), POINTER :: ldos_section
1083
1084 NULLIFY (logger, kpoints, dft_control, para_env, atomic_kind_set, qs_kind_set, particle_set)
1085 NULLIFY (matrix_s_kp, scf_env)
1086 NULLIFY (kp, mo_set, eigenvalues, fm_struct_tmp, orb_basis_set, ldos_section)
1087 logger => cp_get_default_logger()
1088 my_print_key = "PRINT%PDOS"
1089 IF (PRESENT(pdos_print_key)) my_print_key = trim(pdos_print_key)
1090 write_standard = .true.
1091 IF (PRESENT(write_pdos)) write_standard = write_pdos
1092 write_raw = .false.
1093 IF (PRESENT(write_pdos_raw)) write_raw = write_pdos_raw
1094 write_raw = write_raw .AND. write_standard
1095 should_output = btest(cp_print_key_should_output(logger%iter_info, dft_section, &
1096 trim(my_print_key)), cp_p_file)
1097 output_unit = cp_logger_get_default_io_unit(logger)
1098 IF ((.NOT. should_output)) RETURN
1099
1100 CALL timeset(routinen, handle)
1101 iterstep = logger%iter_info%iteration(logger%iter_info%n_rlevel)
1102
1103 IF (output_unit > 0) WRITE (unit=output_unit, fmt='(/,(T3,A,T61,I10))') &
1104 " Calculate k-point PDOS at iteration step ", iterstep
1105
1106 CALL get_qs_env(qs_env=qs_env, &
1107 kpoints=kpoints, &
1108 dft_control=dft_control, &
1109 matrix_s_kp=matrix_s_kp, &
1110 scf_env=scf_env, &
1111 atomic_kind_set=atomic_kind_set, &
1112 qs_kind_set=qs_kind_set, &
1113 particle_set=particle_set)
1114 para_env => kpoints%para_env_inter_kp
1115 nspins = dft_control%nspins
1116 nkind = SIZE(atomic_kind_set)
1117 CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto)
1118 IF (.NOT. ASSOCIATED(kpoints%kp_env)) THEN
1119 cpwarn("No local k points available for k-point PDOS")
1120 CALL timestop(handle)
1121 RETURN
1122 END IF
1123 IF (SIZE(kpoints%kp_env) == 0) THEN
1124 cpwarn("No local k points available for k-point PDOS")
1125 CALL timestop(handle)
1126 RETURN
1127 END IF
1128
1129 CALL section_vals_val_get(dft_section, trim(my_print_key)//"%DELTA_E", r_val=de)
1130 CALL section_vals_val_get(dft_section, trim(my_print_key)//"%APPEND", l_val=append)
1131 IF (trim(my_print_key) == "PRINT%DOS") THEN
1132 CALL section_vals_val_get(dft_section, trim(my_print_key)//"%PDOS%COMPONENTS", l_val=separate_components)
1133 ELSE
1134 CALL section_vals_val_get(dft_section, trim(my_print_key)//"%COMPONENTS", l_val=separate_components)
1135 END IF
1136 CALL section_vals_val_get(dft_section, trim(my_print_key)//"%NDIGITS", i_val=ndigits)
1137 CALL section_vals_val_get(dft_section, trim(my_print_key)//"%BROADEN_TYPE", i_val=broaden_type)
1138 CALL section_vals_val_get(dft_section, trim(my_print_key)//"%BROADEN_WIDTH", r_val=broaden_width)
1139 CALL section_vals_val_get(dft_section, trim(my_print_key)//"%VOIGT_MIXING", r_val=voigt_mixing)
1140 CALL section_vals_val_get(dft_section, trim(my_print_key)//"%ENERGY_ZERO", i_val=energy_zero)
1141 ndigits = min(max(ndigits, 1), 10)
1142 de = max(de, 0.00001_dp)
1143
1144 ldos_section => section_vals_get_subs_vals(dft_section, trim(my_print_key)//"%LDOS")
1145 CALL section_vals_get(ldos_section, n_repetition=nldos)
1146 ldos_section => section_vals_get_subs_vals(dft_section, trim(my_print_key)//"%R_LDOS")
1147 CALL section_vals_get(ldos_section, n_repetition=n_r_ldos)
1148 IF (nldos > 0 .OR. n_r_ldos > 0) THEN
1149 cpwarn("LDOS/R_LDOS are not implemented for k-point PDOS and will be ignored")
1150 END IF
1151 IF (write_raw) THEN
1152 cpwarn("Raw k-point PDOS output is not implemented and will be ignored")
1153 END IF
1154 IF (broaden_width <= 0.0_dp) THEN
1155 cpwarn("Broadened k-point PDOS output requires a finite BROADEN_WIDTH")
1156 CALL timestop(handle)
1157 RETURN
1158 END IF
1159
1160 IF (separate_components) THEN
1161 ncomp = nsoset(maxlgto)
1162 ELSE
1163 ncomp = maxlgto + 1
1164 END IF
1165 ALLOCATE (kind_maxl(nkind))
1166 kind_maxl = -1
1167 DO ikind = 1, nkind
1168 NULLIFY (orb_basis_set)
1169 CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set)
1170 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, maxl=maxl)
1171 kind_maxl(ikind) = maxl
1172 END DO
1173
1174 emin = huge(0.0_dp)
1175 emax = -huge(0.0_dp)
1176 e_fermi(:) = 0.0_dp
1177 hoco(:) = -huge(0.0_dp)
1178 fractional_occupation = .false.
1179 IF (kpoints%nkp /= 0) THEN
1180 DO ik = 1, SIZE(kpoints%kp_env)
1181 kp => kpoints%kp_env(ik)%kpoint_env
1182 DO ispin = 1, nspins
1183 mo_set => kp%mos(1, ispin)
1184 CALL get_mo_set(mo_set=mo_set, nmo=nmo_kp, mu=e_fermi(ispin))
1185 eigenvalues => mo_set%eigenvalues
1186 occupation_numbers => mo_set%occupation_numbers
1187 DO imo = 1, nmo_kp
1188 IF (occupation_numbers(imo) > 1.0e-10_dp) hoco(ispin) = max(hoco(ispin), eigenvalues(imo))
1189 IF (abs(occupation_numbers(imo) - real(nint(occupation_numbers(imo)), kind=dp)) > &
1190 1.0e-8_dp) fractional_occupation = .true.
1191 END DO
1192 e1 = minval(eigenvalues(1:nmo_kp))
1193 e2 = maxval(eigenvalues(1:nmo_kp))
1194 emin = min(emin, e1)
1195 emax = max(emax, e2)
1196 END DO
1197 END DO
1198 END IF
1199 CALL para_env%min(emin)
1200 CALL para_env%max(emax)
1201 CALL para_env%max(e_fermi)
1202 CALL para_env%max(hoco)
1203 fractional_occupation_int = merge(1, 0, fractional_occupation)
1204 CALL para_env%max(fractional_occupation_int)
1205 fractional_occupation = (fractional_occupation_int /= 0)
1206 DO ispin = 1, nspins
1207 IF (hoco(ispin) < -0.5_dp*huge(0.0_dp)) hoco(ispin) = e_fermi(ispin)
1208 END DO
1209 resolved_energy_zero = dos_resolve_energy_zero(energy_zero, dft_control%smear, fractional_occupation)
1210 SELECT CASE (resolved_energy_zero)
1211 CASE (dos_energy_zero_absolute)
1212 energy_ref(:) = 0.0_dp
1213 CASE (dos_energy_zero_hoco)
1214 energy_ref(:) = hoco(:)
1215 CASE DEFAULT
1216 energy_ref(:) = e_fermi(:)
1217 END SELECT
1218 zero_label = dos_energy_zero_label(resolved_energy_zero)
1219 IF (energy_zero == dos_energy_zero_auto) zero_label = "AUTO -> "//trim(zero_label)
1220 broaden_cutoff = broadening_cutoff(broaden_type, broaden_width)
1221 emin = emin - broaden_cutoff
1222 emax = emax + broaden_cutoff
1223 nhist = nint((emax - emin)/de) + 1
1224 ALLOCATE (pdos_curve(nhist, ncomp, nkind, nspins))
1225 pdos_curve = 0.0_dp
1226
1227 ! Ensure that S(k)^1/2 is available for the Lowdin projection.
1228 ! This is normally only constructed for Lowdin population/DFT+U paths.
1229 CALL diag_kp_smat(matrix_s_kp, kpoints, scf_env%scf_work1)
1230
1231 ! Use the first local k point to construct the AO -> kind/l/component map.
1232 kp => kpoints%kp_env(1)%kpoint_env
1233 mo_set => kp%mos(1, 1)
1234 CALL get_mo_set(mo_set=mo_set, nao=nao)
1235 CALL build_pdos_ao_map(qs_kind_set, particle_set, nao, ao_kind, ao_l, ao_comp)
1236 ALLOCATE (ao_weight(nao), proj_weight(ncomp, nkind))
1237 ALLOCATE (vecbuffer(1, nao), zvecbuffer(1, nao))
1238
1239 IF (kpoints%nkp /= 0) THEN
1240 DO ik = 1, SIZE(kpoints%kp_env)
1241 kp => kpoints%kp_env(ik)%kpoint_env
1242 wkp = kp%wkp
1243 DO ispin = 1, nspins
1244 mo_set => kp%mos(1, ispin)
1245 CALL get_mo_set(mo_set=mo_set, nao=nao, nmo=nmo_kp)
1246 eigenvalues => mo_set%eigenvalues
1247 CALL cp_fm_get_info(mo_set%mo_coeff, matrix_struct=fm_struct_tmp)
1248 IF (kpoints%use_real_wfn) THEN
1249 CALL cp_fm_create(shalfc, fm_struct_tmp, name="shalfc")
1250 CALL lowdin_kp_mo_coeff(kp, ispin, kpoints%use_real_wfn, shalfc=shalfc)
1251 ELSE
1252 CALL cp_cfm_create(cshalfc, fm_struct_tmp, name="cshalfc")
1253 CALL lowdin_kp_mo_coeff(kp, ispin, kpoints%use_real_wfn, cshalfc=cshalfc)
1254 END IF
1255
1256 DO imo = 1, nmo_kp
1257 IF (kpoints%use_real_wfn) THEN
1258 CALL cp_fm_get_submatrix(shalfc, vecbuffer, 1, imo, nao, 1, transpose=.true.)
1259 ao_weight(:) = vecbuffer(1, 1:nao)**2
1260 ELSE
1261 CALL cp_cfm_get_submatrix(cshalfc, zvecbuffer, 1, imo, nao, 1, transpose=.true.)
1262 ao_weight(:) = real(conjg(zvecbuffer(1, 1:nao))*zvecbuffer(1, 1:nao), kind=dp)
1263 END IF
1264 proj_weight = 0.0_dp
1265 CALL accumulate_pdos_weights(ao_weight, ao_kind, ao_l, ao_comp, &
1266 separate_components, proj_weight)
1267 DO ikind = 1, nkind
1268 IF (kind_maxl(ikind) < 0) cycle
1269 IF (separate_components) THEN
1270 DO icomp = 1, nsoset(kind_maxl(ikind))
1271 CALL add_broadened_value(pdos_curve(:, icomp, ikind, ispin), &
1272 emin, de, eigenvalues(imo), &
1273 wkp*proj_weight(icomp, ikind), &
1274 broaden_type, broaden_width, voigt_mixing)
1275 END DO
1276 ELSE
1277 DO icomp = 1, kind_maxl(ikind) + 1
1278 CALL add_broadened_value(pdos_curve(:, icomp, ikind, ispin), &
1279 emin, de, eigenvalues(imo), &
1280 wkp*proj_weight(icomp, ikind), &
1281 broaden_type, broaden_width, voigt_mixing)
1282 END DO
1283 END IF
1284 END DO
1285 END DO
1286
1287 IF (kpoints%use_real_wfn) THEN
1288 CALL cp_fm_release(shalfc)
1289 ELSE
1290 CALL cp_cfm_release(cshalfc)
1291 END IF
1292 END DO
1293 END DO
1294 END IF
1295 CALL para_env%sum(pdos_curve)
1296
1297 IF (append .AND. iterstep > 1) THEN
1298 my_pos = "APPEND"
1299 ELSE
1300 my_pos = "REWIND"
1301 END IF
1302 my_act = "WRITE"
1303 spin(1) = "ALPHA"
1304 spin(2) = "BETA"
1305 IF (write_standard) THEN
1306 DO ikind = 1, nkind
1307 IF (kind_maxl(ikind) < 0) cycle
1308 CALL get_atomic_kind(atomic_kind_set(ikind), name=kind_name)
1309 DO ispin = 1, nspins
1310 IF (nspins == 2) THEN
1311 my_mittle = trim(spin(ispin))//"_k"//trim(adjustl(cp_to_string(ikind)))
1312 ELSE
1313 my_mittle = "k"//trim(adjustl(cp_to_string(ikind)))
1314 END IF
1315 CALL write_broadened_pdos_curve(logger, dft_section, trim(my_mittle), my_pos, my_act, &
1316 iterstep, e_fermi(ispin), hoco(ispin), energy_ref(ispin), &
1317 trim(zero_label), &
1318 "K-point projected DOS for atomic kind "//trim(kind_name), &
1319 kind_maxl(ikind), separate_components, &
1320 pdos_curve(:, :, ikind, ispin), emin, de, &
1321 broaden_type, broaden_width, voigt_mixing, ndigits, pdos_print_key=trim(my_print_key))
1322 END DO
1323 END DO
1324 END IF
1325
1326 DEALLOCATE (ao_comp, ao_kind, ao_l, ao_weight, kind_maxl, pdos_curve, proj_weight, &
1327 vecbuffer, zvecbuffer)
1328
1329 CALL timestop(handle)
1330
1331 END SUBROUTINE calculate_projected_dos_kp
1332
1333! **************************************************************************************************
1334!> \brief Build AO mapping arrays for PDOS accumulation.
1335!> \param qs_kind_set ...
1336!> \param particle_set ...
1337!> \param nao ...
1338!> \param ao_kind ...
1339!> \param ao_l ...
1340!> \param ao_comp ...
1341! **************************************************************************************************
1342 SUBROUTINE build_pdos_ao_map(qs_kind_set, particle_set, nao, ao_kind, ao_l, ao_comp)
1343
1344 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
1345 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1346 INTEGER, INTENT(IN) :: nao
1347 INTEGER, ALLOCATABLE, DIMENSION(:), INTENT(OUT) :: ao_kind, ao_l, ao_comp
1348
1349 INTEGER :: iatom, ikind, irow, iset, ishell, iso, &
1350 lshell, maxl, nset
1351 INTEGER, DIMENSION(:), POINTER :: nshell
1352 INTEGER, DIMENSION(:, :), POINTER :: l
1353 TYPE(gto_basis_set_type), POINTER :: orb_basis_set
1354
1355 ALLOCATE (ao_kind(nao), ao_l(nao), ao_comp(nao))
1356 irow = 0
1357 DO iatom = 1, SIZE(particle_set)
1358 NULLIFY (orb_basis_set)
1359 CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind)
1360 CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set)
1361 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
1362 nset=nset, &
1363 nshell=nshell, &
1364 l=l, maxl=maxl)
1365 DO iset = 1, nset
1366 DO ishell = 1, nshell(iset)
1367 lshell = l(ishell, iset)
1368 DO iso = 1, nso(lshell)
1369 irow = irow + 1
1370 cpassert(irow <= nao)
1371 ao_kind(irow) = ikind
1372 ao_l(irow) = lshell
1373 ao_comp(irow) = nsoset(lshell - 1) + iso
1374 END DO
1375 END DO
1376 END DO
1377 END DO
1378 cpassert(irow == nao)
1379
1380 END SUBROUTINE build_pdos_ao_map
1381
1382! **************************************************************************************************
1383!> \brief Accumulate AO weights into kind/l or kind/component projected weights.
1384!> \param ao_weight ...
1385!> \param ao_kind ...
1386!> \param ao_l ...
1387!> \param ao_comp ...
1388!> \param separate_components ...
1389!> \param proj_weight ...
1390! **************************************************************************************************
1391 SUBROUTINE accumulate_pdos_weights(ao_weight, ao_kind, ao_l, ao_comp, &
1392 separate_components, proj_weight)
1393
1394 REAL(kind=dp), DIMENSION(:), INTENT(IN) :: ao_weight
1395 INTEGER, DIMENSION(:), INTENT(IN) :: ao_kind, ao_l, ao_comp
1396 LOGICAL, INTENT(IN) :: separate_components
1397 REAL(kind=dp), DIMENSION(:, :), INTENT(INOUT) :: proj_weight
1398
1399 INTEGER :: iao, icomp, ikind
1400
1401 DO iao = 1, SIZE(ao_weight)
1402 ikind = ao_kind(iao)
1403 IF (separate_components) THEN
1404 icomp = ao_comp(iao)
1405 ELSE
1406 icomp = ao_l(iao) + 1
1407 END IF
1408 proj_weight(icomp, ikind) = proj_weight(icomp, ikind) + ao_weight(iao)
1409 END DO
1410
1411 END SUBROUTINE accumulate_pdos_weights
1412
1413! **************************************************************************************************
1414!> \brief Write a broadened k-point PDOS curve.
1415!> \param logger ...
1416!> \param dft_section ...
1417!> \param middle_name ...
1418!> \param file_position ...
1419!> \param file_action ...
1420!> \param iterstep ...
1421!> \param e_fermi ...
1422!> \param hoco ...
1423!> \param energy_ref ...
1424!> \param zero_label ...
1425!> \param title ...
1426!> \param maxl ...
1427!> \param separate_components ...
1428!> \param pdos_curve ...
1429!> \param emin ...
1430!> \param de ...
1431!> \param broaden_type ...
1432!> \param broaden_width ...
1433!> \param voigt_mixing ...
1434!> \param ndigits ...
1435!> \param pdos_print_key ...
1436! **************************************************************************************************
1437 SUBROUTINE write_broadened_pdos_curve(logger, dft_section, middle_name, file_position, &
1438 file_action, iterstep, e_fermi, hoco, energy_ref, zero_label, &
1439 title, maxl, &
1440 separate_components, pdos_curve, emin, de, &
1441 broaden_type, broaden_width, voigt_mixing, ndigits, pdos_print_key)
1442
1443 TYPE(cp_logger_type), POINTER :: logger
1444 TYPE(section_vals_type), POINTER :: dft_section
1445 CHARACTER(LEN=*), INTENT(IN) :: middle_name, file_position, file_action
1446 INTEGER, INTENT(IN) :: iterstep
1447 REAL(kind=dp), INTENT(IN) :: e_fermi, hoco, energy_ref
1448 CHARACTER(LEN=*), INTENT(IN) :: zero_label, title
1449 INTEGER, INTENT(IN) :: maxl
1450 LOGICAL, INTENT(IN) :: separate_components
1451 REAL(kind=dp), DIMENSION(:, :), INTENT(IN) :: pdos_curve
1452 REAL(kind=dp), INTENT(IN) :: emin, de
1453 INTEGER, INTENT(IN) :: broaden_type
1454 REAL(kind=dp), INTENT(IN) :: broaden_width, voigt_mixing
1455 INTEGER, INTENT(IN) :: ndigits
1456 CHARACTER(LEN=*), INTENT(IN), OPTIONAL :: pdos_print_key
1457
1458 CHARACTER(LEN=16) :: energy_label
1459 CHARACTER(LEN=20) :: fmtstr_data
1460 CHARACTER(LEN=6), ALLOCATABLE, DIMENSION(:, :, :) :: tmp_str
1461 CHARACTER(LEN=default_string_length) :: my_print_key
1462 INTEGER :: energy_unit, i, icomp, il, im, iw, &
1463 ncomponents, nhist
1464 REAL(kind=dp) :: density_factor, energy_factor, &
1465 ev_factor, eval
1466
1467 my_print_key = "PRINT%PDOS"
1468 IF (PRESENT(pdos_print_key)) my_print_key = trim(pdos_print_key)
1469
1470 nhist = SIZE(pdos_curve, 1)
1471 IF (separate_components) THEN
1472 ncomponents = nsoset(maxl)
1473 ELSE
1474 ncomponents = maxl + 1
1475 END IF
1476 CALL section_vals_val_get(dft_section, trim(my_print_key)//"%ENERGY_UNIT", i_val=energy_unit)
1477 energy_factor = dos_energy_scale(energy_unit)
1478 density_factor = dos_density_scale(energy_unit)
1479 energy_label = dos_energy_label(energy_unit)
1480 ev_factor = dos_energy_scale(dos_energy_unit_ev)
1481 iw = cp_print_key_unit_nr(logger, dft_section, trim(my_print_key), &
1482 extension=".pdos", file_position=file_position, file_action=file_action, &
1483 file_form="FORMATTED", middle_name=trim(middle_name))
1484 IF (iw > 0) THEN
1485 WRITE (unit=iw, fmt="(A,I0)") "# "//trim(title)//" at iteration step i = ", iterstep
1486 WRITE (unit=iw, fmt="(A,F12.6,A,F12.6,A)") &
1487 "# E(Fermi) = ", e_fermi, " a.u. = ", e_fermi*ev_factor, " eV"
1488 WRITE (unit=iw, fmt="(A,F12.6,A,F12.6,A)") &
1489 "# E(HOCO) = ", hoco, " a.u. = ", hoco*ev_factor, " eV"
1490 WRITE (unit=iw, fmt="(A,A)") "# Energy zero: ", trim(zero_label)
1491 CALL write_broadening_info(iw, broaden_type, broaden_width, voigt_mixing)
1492 WRITE (unit=iw, fmt="(A)", advance="NO") "# "//trim(energy_label)
1493 WRITE (unit=iw, fmt="(2X,A)", advance="NO") "total"
1494 IF (separate_components) THEN
1495 ALLOCATE (tmp_str(0:0, 0:maxl, -maxl:maxl))
1496 tmp_str = ""
1497 DO il = 0, maxl
1498 DO im = -il, il
1499 tmp_str(0, il, im) = sgf_symbol(0, il, im)
1500 WRITE (unit=iw, fmt="(2X,A)", advance="NO") trim(tmp_str(0, il, im))
1501 END DO
1502 END DO
1503 DEALLOCATE (tmp_str)
1504 ELSE
1505 DO il = 0, maxl
1506 WRITE (unit=iw, fmt="(2X,A)", advance="NO") trim(l_sym(il))
1507 END DO
1508 END IF
1509 WRITE (unit=iw, fmt="()")
1510 WRITE (unit=fmtstr_data, fmt="(A,I0,A)") "(2X,F20.", ndigits, ")"
1511 DO i = 1, nhist
1512 eval = (emin + (i - 1)*de - energy_ref)*energy_factor
1513 WRITE (unit=iw, fmt="(F15.8)", advance="NO") eval
1514 WRITE (unit=iw, fmt=fmtstr_data, advance="NO") sum(pdos_curve(i, 1:ncomponents))*density_factor
1515 DO icomp = 1, ncomponents
1516 WRITE (unit=iw, fmt=fmtstr_data, advance="NO") pdos_curve(i, icomp)*density_factor
1517 END DO
1518 WRITE (unit=iw, fmt="()")
1519 END DO
1520 END IF
1521 CALL cp_print_key_finished_output(iw, logger, dft_section, trim(my_print_key))
1522
1523 END SUBROUTINE write_broadened_pdos_curve
1524
1525! **************************************************************************************************
1526!> \brief Write a broadened PDOS curve for a projected weight matrix.
1527!> \param logger ...
1528!> \param dft_section ...
1529!> \param middle_name ...
1530!> \param file_position ...
1531!> \param file_action ...
1532!> \param iterstep ...
1533!> \param e_fermi ...
1534!> \param hoco ...
1535!> \param energy_ref ...
1536!> \param zero_label ...
1537!> \param title ...
1538!> \param maxl ...
1539!> \param separate_components ...
1540!> \param weights ...
1541!> \param eigenvalues ...
1542!> \param nstates ...
1543!> \param de ...
1544!> \param broaden_type ...
1545!> \param broaden_width ...
1546!> \param voigt_mixing ...
1547!> \param ndigits ...
1548!> \param pdos_print_key ...
1549! **************************************************************************************************
1550 SUBROUTINE write_broadened_pdos(logger, dft_section, middle_name, file_position, file_action, &
1551 iterstep, e_fermi, hoco, energy_ref, zero_label, title, maxl, separate_components, weights, &
1552 eigenvalues, nstates, de, broaden_type, broaden_width, &
1553 voigt_mixing, ndigits, pdos_print_key)
1554
1555 TYPE(cp_logger_type), POINTER :: logger
1556 TYPE(section_vals_type), POINTER :: dft_section
1557 CHARACTER(LEN=*), INTENT(IN) :: middle_name, file_position, file_action
1558 INTEGER, INTENT(IN) :: iterstep
1559 REAL(kind=dp), INTENT(IN) :: e_fermi, hoco, energy_ref
1560 CHARACTER(LEN=*), INTENT(IN) :: zero_label, title
1561 INTEGER, INTENT(IN) :: maxl
1562 LOGICAL, INTENT(IN) :: separate_components
1563 REAL(kind=dp), DIMENSION(:, :), INTENT(IN) :: weights
1564 REAL(kind=dp), DIMENSION(:), INTENT(IN) :: eigenvalues
1565 INTEGER, INTENT(IN) :: nstates
1566 REAL(kind=dp), INTENT(IN) :: de
1567 INTEGER, INTENT(IN) :: broaden_type
1568 REAL(kind=dp), INTENT(IN) :: broaden_width, voigt_mixing
1569 INTEGER, INTENT(IN) :: ndigits
1570 CHARACTER(LEN=*), INTENT(IN), OPTIONAL :: pdos_print_key
1571
1572 INTEGER :: i, icomp, imo, ncomponents, nhist
1573 REAL(kind=dp) :: cutoff, emax, emin, eval, line_shape
1574 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: pdos_curve
1575
1576 IF (broaden_width <= 0.0_dp) RETURN
1577
1578 ncomponents = SIZE(weights, 1)
1579 cutoff = broadening_cutoff(broaden_type, broaden_width)
1580 emin = minval(eigenvalues(1:nstates)) - cutoff
1581 emax = maxval(eigenvalues(1:nstates)) + cutoff
1582 nhist = nint((emax - emin)/de) + 1
1583 ALLOCATE (pdos_curve(nhist, ncomponents))
1584 pdos_curve = 0.0_dp
1585
1586 DO imo = 1, nstates
1587 DO i = max(1, floor((eigenvalues(imo) - cutoff - emin)/de) + 1), &
1588 min(nhist, ceiling((eigenvalues(imo) + cutoff - emin)/de) + 1)
1589 eval = emin + (i - 1)*de
1590 line_shape = broadening_function(eval - eigenvalues(imo), broaden_type, broaden_width, &
1591 voigt_mixing)
1592 DO icomp = 1, ncomponents
1593 pdos_curve(i, icomp) = pdos_curve(i, icomp) + weights(icomp, imo)*line_shape
1594 END DO
1595 END DO
1596 END DO
1597
1598 CALL write_broadened_pdos_curve(logger, dft_section, middle_name, file_position, file_action, &
1599 iterstep, e_fermi, hoco, energy_ref, zero_label, title, maxl, separate_components, &
1600 pdos_curve, emin, de, broaden_type, broaden_width, &
1601 voigt_mixing, ndigits, pdos_print_key=pdos_print_key)
1602
1603 DEALLOCATE (pdos_curve)
1604
1605 END SUBROUTINE write_broadened_pdos
1606
1607END MODULE qs_pdos
modulo
static GRID_HOST_DEVICE int modulo(int a, int m)
Equivalent of Fortran's MODULO, which always return a positive number. https://gcc....
Definition grid_common.h:125
cell_types::pbc
Definition cell_types.F:103
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:88
cp_log_handling::cp_to_string
Definition cp_log_handling.F:90
memory_utilities::reallocate
Definition memory_utilities.F:27
parallel_gemm_api::parallel_gemm
Definition parallel_gemm_api.F:39
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
atomic_kind_types::get_atomic_kind_set
subroutine, public get_atomic_kind_set(atomic_kind_set, atom_of_kind, kind_of, natom_of_kind, maxatom, natom, nshell, fist_potential_present, shell_present, shell_adiabatic, shell_check_distance, damping_present)
Get attributes of an atomic kind set.
Definition atomic_kind_types.F:223
atomic_kind_types::get_atomic_kind
subroutine, public get_atomic_kind(atomic_kind, fist_potential, element_symbol, name, mass, kind_number, natom, atom_list, rcov, rvdw, z, qeff, apol, cpol, mm_radius, shell, shell_active, damping)
Get attributes of an atomic kind.
Definition atomic_kind_types.F:138
basis_set_types
Definition basis_set_types.F:15
basis_set_types::get_gto_basis_set
subroutine, public get_gto_basis_set(gto_basis_set, name, aliases, norm_type, kind_radius, ncgf, nset, nsgf, cgf_symbol, sgf_symbol, norm_cgf, set_radius, lmax, lmin, lx, ly, lz, m, ncgf_set, npgf, nsgf_set, nshell, cphi, pgf_radius, sphi, scon, zet, first_cgf, first_sgf, l, last_cgf, last_sgf, n, gcc, maxco, maxl, maxpgf, maxsgf_set, maxshell, maxso, nco_sum, npgf_sum, nshell_sum, maxder, short_kind_radius, npgf_seg_sum, ccon)
...
Definition basis_set_types.F:643
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_cfm_types
Represents a complex full matrix distributed on many processors.
Definition cp_cfm_types.F:12
cp_cfm_types::cp_cfm_get_submatrix
subroutine, public cp_cfm_get_submatrix(fm, target_m, start_row, start_col, n_rows, n_cols, transpose)
Extract a sub-matrix from the full matrix: op(target_m)(1:n_rows,1:n_cols) = fm(start_row:start_row+n...
Definition cp_cfm_types.F:356
cp_cfm_types::cp_cfm_release
subroutine, public cp_cfm_release(matrix)
Releases a full matrix.
Definition cp_cfm_types.F:182
cp_cfm_types::cp_cfm_create
subroutine, public cp_cfm_create(matrix, matrix_struct, name, nrow, ncol, set_zero)
Creates a new full matrix with the given structure.
Definition cp_cfm_types.F:125
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_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::cp_fm_power
subroutine, public cp_fm_power(matrix, work, exponent, threshold, n_dependent, verbose, eigvals)
...
Definition cp_fm_diag.F:1127
cp_fm_struct
represent the structure of a full matrix
Definition cp_fm_struct.F:14
cp_fm_struct::cp_fm_struct_create
subroutine, public cp_fm_struct_create(fmstruct, para_env, context, nrow_global, ncol_global, nrow_block, ncol_block, descriptor, first_p_pos, local_leading_dimension, template_fmstruct, square_blocks, force_block)
allocates and initializes a full matrix structure
Definition cp_fm_struct.F:132
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition cp_fm_struct.F:351
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
cp_fm_types::cp_fm_get_info
subroutine, public cp_fm_get_info(matrix, name, nrow_global, ncol_global, nrow_block, ncol_block, nrow_local, ncol_local, row_indices, col_indices, local_data, context, nrow_locals, ncol_locals, matrix_struct, para_env)
returns all kind of information about the full matrix
Definition cp_fm_types.F:1037
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_get_submatrix
subroutine, public cp_fm_get_submatrix(fm, target_m, start_row, start_col, n_rows, n_cols, transpose)
gets a submatrix of a full matrix op(target_m)(1:n_rows,1:n_cols) =fm(start_row:start_row+n_rows,...
Definition cp_fm_types.F:924
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_logger_get_default_io_unit
integer function, public cp_logger_get_default_io_unit(logger)
returns the unit nr for the ionode (-1 on all other processors) skips as well checks if the procs cal...
Definition cp_log_handling.F:515
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::cp_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
Definition cp_output_handling.F:853
cp_output_handling::cp_print_key_finished_output
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
Definition cp_output_handling.F:1067
cp_output_handling::cp_p_file
integer, parameter, public cp_p_file
Definition cp_output_handling.F:103
cp_output_handling::cp_print_key_should_output
integer function, public cp_print_key_should_output(iteration_info, basis_section, print_key_path, used_print_key, first_time)
returns what should be done with the given property if btest(res,cp_p_store) then the property should...
Definition cp_output_handling.F:345
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_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:731
input_section_types::section_vals_get
subroutine, public section_vals_get(section_vals, ref_count, n_repetition, n_subs_vals_rep, section, explicit)
returns various attributes about the section_vals
Definition input_section_types.F:704
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1047
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
kpoint_methods
Routines needed for kpoint calculation.
Definition kpoint_methods.F:15
kpoint_methods::lowdin_kp_mo_coeff
subroutine, public lowdin_kp_mo_coeff(kp, ispin, use_real_wfn, shalfc, cshalfc)
Calculate S(k)^1/2 C(k) for real or complex k-point wavefunctions.
Definition kpoint_methods.F:1672
kpoint_types
Types and basic routines needed for a kpoint calculation.
Definition kpoint_types.F:15
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
memory_utilities
Utility routines for the memory handling.
Definition memory_utilities.F:14
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
orbital_pointers
Provides Cartesian and spherical orbital pointers and indices.
Definition orbital_pointers.F:15
orbital_pointers::nsoset
integer, dimension(:), allocatable, public nsoset
Definition orbital_pointers.F:42
orbital_pointers::nso
integer, dimension(:), allocatable, public nso
Definition orbital_pointers.F:42
orbital_symbols
orbital_symbols
Definition orbital_symbols.F:14
orbital_symbols::sgf_symbol
character(len=6) function, public sgf_symbol(n, l, m)
Build a spherical orbital symbol (orbital labels for printing).
Definition orbital_symbols.F:107
orbital_symbols::l_sym
character(len=1), dimension(0:11), parameter, public l_sym
Definition orbital_symbols.F:24
parallel_gemm_api
basic linear algebra operations for full matrixes
Definition parallel_gemm_api.F:14
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
pw_env_types
container for various plainwaves related things
Definition pw_env_types.F:14
pw_env_types::pw_env_get
subroutine, public pw_env_get(pw_env, pw_pools, cube_info, gridlevel_info, auxbas_pw_pool, auxbas_grid, auxbas_rs_desc, auxbas_rs_grid, rs_descs, rs_grids, xc_pw_pool, vdw_pw_pool, poisson_env, interp_section)
returns the various attributes of the pw env
Definition pw_env_types.F:113
pw_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_wavefunction
subroutine, public calculate_wavefunction(mo_vectors, ivector, rho, rho_gspace, atomic_kind_set, qs_kind_set, cell, dft_control, particle_set, pw_env, basis_type)
maps a given wavefunction on the grid
Definition qs_collocate_density.F:2858
qs_dos_utils
Utilities for broadened DOS and PDOS output.
Definition qs_dos_utils.F:11
qs_dos_utils::broadening_function
pure real(kind=dp) function, public broadening_function(delta_e, broaden_type, broaden_width, voigt_mixing)
Normalized broadening function. BROADEN_WIDTH is FWHM.
Definition qs_dos_utils.F:281
qs_dos_utils::write_broadening_info
subroutine, public write_broadening_info(iw, broaden_type, broaden_width, voigt_mixing)
Write broadening metadata.
Definition qs_dos_utils.F:320
qs_dos_utils::add_broadened_value
subroutine, public add_broadened_value(curve, emin, de, eig, weight, broaden_type, broaden_width, voigt_mixing)
Add a broadened spectral line with a scalar weight to a curve.
Definition qs_dos_utils.F:232
qs_dos_utils::dos_energy_zero_hoco
integer, parameter, public dos_energy_zero_hoco
Definition qs_dos_utils.F:32
qs_dos_utils::dos_energy_zero_auto
integer, parameter, public dos_energy_zero_auto
Definition qs_dos_utils.F:32
qs_dos_utils::dos_energy_unit_ev
integer, parameter, public dos_energy_unit_ev
Definition qs_dos_utils.F:30
qs_dos_utils::dos_energy_label
character(len=16) function, public dos_energy_label(energy_unit)
Return the energy-column label for DOS-like output.
Definition qs_dos_utils.F:82
qs_dos_utils::dos_resolve_energy_zero
integer function, public dos_resolve_energy_zero(energy_zero, smearing_enabled, fractional_occupation)
Resolve AUTO energy-zero selection for DOS-like output.
Definition qs_dos_utils.F:126
qs_dos_utils::dos_energy_scale
real(kind=dp) function, public dos_energy_scale(energy_unit)
Return the conversion factor from internal energy units to the selected DOS energy unit.
Definition qs_dos_utils.F:49
qs_dos_utils::dos_energy_zero_absolute
integer, parameter, public dos_energy_zero_absolute
Definition qs_dos_utils.F:32
qs_dos_utils::broadening_cutoff
pure real(kind=dp) function, public broadening_cutoff(broaden_type, broaden_width)
Broadening cutoff used for numerical accumulation.
Definition qs_dos_utils.F:259
qs_dos_utils::dos_density_scale
real(kind=dp) function, public dos_density_scale(energy_unit)
Return the DOS-density conversion factor for the selected energy unit.
Definition qs_dos_utils.F:68
qs_dos_utils::dos_energy_zero_label
character(len=16) function, public dos_energy_zero_label(energy_zero)
Return the label for the selected DOS energy zero.
Definition qs_dos_utils.F:101
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, mimic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:530
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_kind_types::get_qs_kind
subroutine, public get_qs_kind(qs_kind, basis_set, basis_type, ncgf, nsgf, all_potential, tnadd_potential, gth_potential, sgp_potential, upf_potential, cneo_potential, se_parameter, dftb_parameter, xtb_parameter, dftb3_param, zatom, zeff, elec_conf, mao, lmax_dftb, alpha_core_charge, ccore_charge, core_charge, core_charge_radius, paw_proj_set, paw_atom, hard_radius, hard0_radius, max_rad_local, covalent_radius, vdw_radius, gpw_type_forced, harmonics, max_iso_not0, max_s_harm, grid_atom, ngrid_ang, ngrid_rad, lmax_rho0, dft_plus_u_atom, l_of_dft_plus_u, n_of_dft_plus_u, u_minus_j, u_of_dft_plus_u, j_of_dft_plus_u, alpha_of_dft_plus_u, beta_of_dft_plus_u, j0_of_dft_plus_u, occupation_of_dft_plus_u, dispersion, bs_occupation, magnetization, no_optimize, addel, laddel, naddel, orbitals, max_scf, eps_scf, smear, u_ramping, u_minus_j_target, eps_u_ramping, init_u_ramping_each_scf, reltmat, ghost, monovalent, floating, name, element_symbol, pao_basis_size, pao_model_file, pao_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition qs_kind_types.F:468
qs_kind_types::get_qs_kind_set
subroutine, public get_qs_kind_set(qs_kind_set, all_potential_present, tnadd_potential_present, gth_potential_present, sgp_potential_present, paw_atom_present, dft_plus_u_atom_present, maxcgf, maxsgf, maxco, maxco_proj, maxgtops, maxlgto, maxlprj, maxnset, maxsgf_set, ncgf, npgf, nset, nsgf, nshell, maxpol, maxlppl, maxlppnl, maxppnl, nelectron, maxder, max_ngrid_rad, max_sph_harm, maxg_iso_not0, lmax_rho0, basis_rcut, basis_type, total_zeff_corr, npgf_seg, cneo_potential_present, nkind_q, natom_q)
Get attributes of an atomic kind set.
Definition qs_kind_types.F:913
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_pdos
Calculation and writing of projected density of states The DOS is computed per angular momentum and p...
Definition qs_pdos.F:15
qs_pdos::calculate_projected_dos_kp
subroutine, public calculate_projected_dos_kp(qs_env, dft_section, pdos_print_key, write_pdos, write_pdos_raw)
Compute and write broadened projected density of states for k-point calculations.
Definition qs_pdos.F:1040
qs_pdos::calculate_projected_dos
subroutine, public calculate_projected_dos(mo_set, atomic_kind_set, qs_kind_set, particle_set, qs_env, dft_section, ispin, xas_mittle, external_matrix_shalf, unoccupied_orbs, unoccupied_evals, pdos_print_key, write_pdos, write_pdos_raw)
Compute and write projected density of states.
Definition qs_pdos.F:155
qs_scf_diagonalization
Different diagonalization schemes that can be used for the iterative solution of the eigenvalue probl...
Definition qs_scf_diagonalization.F:15
qs_scf_diagonalization::diag_kp_smat
subroutine, public diag_kp_smat(matrix_s, kpoints, fmwork)
Kpoint diagonalization routine Transforms matrices to kpoint, distributes kpoint groups,...
Definition qs_scf_diagonalization.F:2133
qs_scf_types
module that contains the definitions of the scf types
Definition qs_scf_types.F:14
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
basis_set_types::gto_basis_set_type
Definition basis_set_types.F:72
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_cfm_types::cp_cfm_type
Represent a complex full matrix.
Definition cp_cfm_types.F:69
cp_control_types::dft_control_type
Definition cp_control_types.F:751
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:172
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
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
kpoint_types::kpoint_env_type
Keeps information about a specific k-point.
Definition kpoint_types.F:83
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:171
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:743
particle_types::particle_type
Definition particle_types.F:35
pw_env_types::pw_env_type
contained for different pw related things
Definition pw_env_types.F:70
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_environment_types::qs_environment_type
Definition qs_environment_types.F:220
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:177
qs_mo_types::mo_set_type
Definition qs_mo_types.F:47
qs_scf_types::qs_scf_env_type
Definition qs_scf_types.F:97