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qs_pdos.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2025 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_blacs_env, ONLY: cp_blacs_env_type
24 USE cp_control_types, ONLY: dft_control_type
25 USE cp_dbcsr_api, ONLY: dbcsr_p_type
26 USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm
27 USE cp_fm_diag, ONLY: cp_fm_power
28 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
29 cp_fm_struct_release,&
30 cp_fm_struct_type
31 USE cp_fm_types, ONLY: cp_fm_create,&
32 cp_fm_get_info,&
33 cp_fm_get_submatrix,&
34 cp_fm_init_random,&
35 cp_fm_release,&
36 cp_fm_type
37 USE cp_log_handling, ONLY: cp_get_default_logger,&
38 cp_logger_get_default_io_unit,&
39 cp_logger_type,&
40 cp_to_string
41 USE cp_output_handling, ONLY: cp_p_file,&
42 cp_print_key_finished_output,&
43 cp_print_key_should_output,&
44 cp_print_key_unit_nr
45 USE input_section_types, ONLY: section_vals_get,&
46 section_vals_get_subs_vals,&
47 section_vals_type,&
48 section_vals_val_get
49 USE kinds, ONLY: default_string_length,&
50 dp
51 USE memory_utilities, ONLY: reallocate
52 USE message_passing, ONLY: mp_para_env_type
53 USE orbital_pointers, ONLY: nso,&
54 nsoset
55 USE orbital_symbols, ONLY: l_sym,&
56 sgf_symbol
57 USE parallel_gemm_api, ONLY: parallel_gemm
58 USE particle_types, ONLY: particle_type
59 USE preconditioner_types, ONLY: preconditioner_type
60 USE pw_env_types, ONLY: pw_env_get,&
61 pw_env_type
62 USE pw_pool_types, ONLY: pw_pool_p_type,&
63 pw_pool_type
64 USE pw_types, ONLY: pw_c1d_gs_type,&
65 pw_r3d_rs_type
66 USE qs_collocate_density, ONLY: calculate_wavefunction
67 USE qs_environment_types, ONLY: get_qs_env,&
68 qs_environment_type
69 USE qs_kind_types, ONLY: get_qs_kind,&
70 get_qs_kind_set,&
71 qs_kind_type
72 USE qs_mo_methods, ONLY: calculate_subspace_eigenvalues
73 USE qs_mo_types, ONLY: get_mo_set,&
74 mo_set_type
75 USE qs_ot_eigensolver, ONLY: ot_eigensolver
76 USE scf_control_types, ONLY: scf_control_type
77#include "./base/base_uses.f90"
78
79 IMPLICIT NONE
80
81 PRIVATE
82
83 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_pdos'
84
85! **************************************************************************************************
86 ! *** Public subroutines ***
87
88 PUBLIC :: calculate_projected_dos
89
90 TYPE ldos_type
91 INTEGER :: maxl = -1, nlist = -1
92 LOGICAL :: separate_components = .false.
93 INTEGER, DIMENSION(:), POINTER :: list_index => null()
94 REAL(KIND=dp), DIMENSION(:, :), &
95 POINTER :: pdos_array => null()
96 END TYPE ldos_type
97
98 TYPE r_ldos_type
99 INTEGER :: nlist = -1, npoints = -1
100 INTEGER, DIMENSION(:, :), POINTER :: index_grid_local => null()
101 INTEGER, DIMENSION(:), POINTER :: list_index => null()
102 REAL(KIND=dp), DIMENSION(:), POINTER :: x_range => null(), y_range => null(), z_range => null()
103 REAL(KIND=dp), DIMENSION(:), POINTER :: eval_range => null()
104 REAL(KIND=dp), DIMENSION(:), &
105 POINTER :: pdos_array => null()
106 END TYPE r_ldos_type
107
108 TYPE ldos_p_type
109 TYPE(ldos_type), POINTER :: ldos => null()
110 END TYPE ldos_p_type
111
112 TYPE r_ldos_p_type
113 TYPE(r_ldos_type), POINTER :: ldos => null()
114 END TYPE r_ldos_p_type
115CONTAINS
116
117! **************************************************************************************************
118!> \brief Compute and write projected density of states
119!> \param mo_set ...
120!> \param atomic_kind_set ...
121!> \param qs_kind_set ...
122!> \param particle_set ...
123!> \param qs_env ...
124!> \param dft_section ...
125!> \param ispin ...
126!> \param xas_mittle ...
127!> \param external_matrix_shalf ...
128!> \date 26.02.2008
129!> \par History:
130!> - Added optional external matrix_shalf to avoid recomputing it (A. Bussy, 09.2019)
131!> \par Variables
132!> -
133!> -
134!> \author MI
135!> \version 1.0
136! **************************************************************************************************
137 SUBROUTINE calculate_projected_dos(mo_set, atomic_kind_set, qs_kind_set, particle_set, qs_env, &
138 dft_section, ispin, xas_mittle, external_matrix_shalf)
139
140 TYPE(mo_set_type), INTENT(IN) :: mo_set
141 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
142 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
143 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
144 TYPE(qs_environment_type), POINTER :: qs_env
145 TYPE(section_vals_type), POINTER :: dft_section
146 INTEGER, INTENT(IN), OPTIONAL :: ispin
147 CHARACTER(LEN=default_string_length), INTENT(IN), &
148 OPTIONAL :: xas_mittle
149 TYPE(cp_fm_type), INTENT(IN), OPTIONAL, TARGET :: external_matrix_shalf
150
151 CHARACTER(len=*), PARAMETER :: routinen = 'calculate_projected_dos'
152
153 CHARACTER(LEN=16) :: fmtstr2
154 CHARACTER(LEN=27) :: fmtstr1
155 CHARACTER(LEN=6), ALLOCATABLE, DIMENSION(:, :, :) :: tmp_str
156 CHARACTER(LEN=default_string_length) :: kind_name, my_act, my_mittle, my_pos, &
157 spin(2)
158 CHARACTER(LEN=default_string_length), &
159 ALLOCATABLE, DIMENSION(:) :: ldos_index, r_ldos_index
160 INTEGER :: handle, homo, i, iatom, ikind, il, ildos, im, imo, in_x, in_y, in_z, ir, irow, &
161 iset, isgf, ishell, iso, iterstep, iw, j, jx, jy, jz, k, lcomponent, lshell, maxl, &
162 maxlgto, my_spin, n_dependent, n_r_ldos, n_rep, nao, natom, ncol_global, nkind, nldos, &
163 nlumo, nmo, np_tot, npoints, nrow_global, nset, nsgf, nvirt, out_each, output_unit
164 INTEGER, ALLOCATABLE, DIMENSION(:) :: firstrow
165 INTEGER, DIMENSION(:), POINTER :: list, nshell
166 INTEGER, DIMENSION(:, :), POINTER :: bo, l
167 LOGICAL :: append, calc_matsh, do_ldos, do_r_ldos, &
168 do_virt, ionode, separate_components, &
169 should_output
170 LOGICAL, DIMENSION(:, :), POINTER :: read_r
171 REAL(kind=dp) :: dh(3, 3), dvol, e_fermi, r(3), r_vec(3), &
172 ratom(3)
173 REAL(kind=dp), DIMENSION(:), POINTER :: eigenvalues, evals_virt, &
174 occupation_numbers
175 REAL(kind=dp), DIMENSION(:, :), POINTER :: vecbuffer
176 REAL(kind=dp), DIMENSION(:, :, :), POINTER :: pdos_array
177 TYPE(cell_type), POINTER :: cell
178 TYPE(cp_blacs_env_type), POINTER :: context
179 TYPE(cp_fm_struct_type), POINTER :: fm_struct_tmp
180 TYPE(cp_fm_type) :: matrix_shalfc, matrix_work, mo_virt
181 TYPE(cp_fm_type), POINTER :: matrix_shalf, mo_coeff
182 TYPE(cp_logger_type), POINTER :: logger
183 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: s_matrix
184 TYPE(dft_control_type), POINTER :: dft_control
185 TYPE(gto_basis_set_type), POINTER :: orb_basis_set
186 TYPE(ldos_p_type), DIMENSION(:), POINTER :: ldos_p
187 TYPE(mp_para_env_type), POINTER :: para_env
188 TYPE(pw_c1d_gs_type) :: wf_g
189 TYPE(pw_env_type), POINTER :: pw_env
190 TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: pw_pools
191 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
192 TYPE(pw_r3d_rs_type) :: wf_r
193 TYPE(r_ldos_p_type), DIMENSION(:), POINTER :: r_ldos_p
194 TYPE(section_vals_type), POINTER :: ldos_section
195
196 NULLIFY (logger)
197 logger => cp_get_default_logger()
198 ionode = logger%para_env%is_source()
199 should_output = btest(cp_print_key_should_output(logger%iter_info, dft_section, &
200 "PRINT%PDOS"), cp_p_file)
201 output_unit = cp_logger_get_default_io_unit(logger)
202
203 spin(1) = "ALPHA"
204 spin(2) = "BETA"
205 IF ((.NOT. should_output)) RETURN
206
207 NULLIFY (context, s_matrix, orb_basis_set, para_env, pdos_array)
208 NULLIFY (eigenvalues, fm_struct_tmp, mo_coeff, vecbuffer)
209 NULLIFY (ldos_section, list, cell, pw_env, auxbas_pw_pool, evals_virt)
210 NULLIFY (occupation_numbers, ldos_p, r_ldos_p, dft_control, occupation_numbers)
211
212 CALL timeset(routinen, handle)
213 iterstep = logger%iter_info%iteration(logger%iter_info%n_rlevel)
214
215 IF (output_unit > 0) WRITE (unit=output_unit, fmt='(/,(T3,A,T61,I10))') &
216 " Calculate PDOS at iteration step ", iterstep
217 CALL get_qs_env(qs_env=qs_env, &
218 matrix_s=s_matrix)
219
220 CALL get_atomic_kind_set(atomic_kind_set, natom=natom)
221 CALL get_qs_kind_set(qs_kind_set, nsgf=nsgf, maxlgto=maxlgto)
222 nkind = SIZE(atomic_kind_set)
223
224 CALL get_mo_set(mo_set=mo_set, mo_coeff=mo_coeff, homo=homo, nao=nao, nmo=nmo, &
225 mu=e_fermi)
226 CALL cp_fm_get_info(mo_coeff, &
227 context=context, para_env=para_env, &
228 nrow_global=nrow_global, &
229 ncol_global=ncol_global)
230
231 CALL section_vals_val_get(dft_section, "PRINT%PDOS%OUT_EACH_MO", i_val=out_each)
232 IF (out_each == -1) out_each = nao + 1
233 CALL section_vals_val_get(dft_section, "PRINT%PDOS%NLUMO", i_val=nlumo)
234 IF (nlumo == -1) nlumo = nao - homo
235 do_virt = (nlumo > (nmo - homo))
236 nvirt = nlumo - (nmo - homo)
237 ! Generate virtual orbitals
238 IF (do_virt) THEN
239 IF (PRESENT(ispin)) THEN
240 my_spin = ispin
241 ELSE
242 my_spin = 1
243 END IF
244
245 CALL generate_virtual_mo(qs_env, mo_set, evals_virt, mo_virt, nvirt, ispin=my_spin)
246 ELSE
247 NULLIFY (evals_virt)
248 nvirt = 0
249 END IF
250
251 calc_matsh = .true.
252 IF (PRESENT(external_matrix_shalf)) calc_matsh = .false.
253
254 ! Create S^1/2 : from sparse to full matrix, if no external available
255 IF (calc_matsh) THEN
256 NULLIFY (matrix_shalf)
257 CALL cp_fm_struct_create(fm_struct_tmp, para_env=para_env, context=context, &
258 nrow_global=nrow_global, ncol_global=nrow_global)
259 ALLOCATE (matrix_shalf)
260 CALL cp_fm_create(matrix_shalf, fm_struct_tmp, name="matrix_shalf")
261 CALL cp_fm_create(matrix_work, fm_struct_tmp, name="matrix_work")
262 CALL cp_fm_struct_release(fm_struct_tmp)
263 CALL copy_dbcsr_to_fm(s_matrix(1)%matrix, matrix_shalf)
264 CALL cp_fm_power(matrix_shalf, matrix_work, 0.5_dp, epsilon(0.0_dp), n_dependent)
265 CALL cp_fm_release(matrix_work)
266 ELSE
267 matrix_shalf => external_matrix_shalf
268 END IF
269
270 ! Multiply S^(1/2) time the mOS coefficients to get orthonormalized MOS
271 CALL cp_fm_struct_create(fm_struct_tmp, para_env=para_env, context=context, &
272 nrow_global=nrow_global, ncol_global=ncol_global)
273 CALL cp_fm_create(matrix_shalfc, fm_struct_tmp, name="matrix_shalfc")
274 CALL parallel_gemm("N", "N", nrow_global, ncol_global, nrow_global, &
275 1.0_dp, matrix_shalf, mo_coeff, 0.0_dp, matrix_shalfc)
276 CALL cp_fm_struct_release(fm_struct_tmp)
277
278 IF (do_virt) THEN
279 IF (output_unit > 0) WRITE (unit=output_unit, fmt='(/,(T3,A,T14,I10,T27,A))') &
280 " Compute ", nvirt, " additional unoccupied KS orbitals"
281 CALL cp_fm_struct_create(fm_struct_tmp, para_env=para_env, context=context, &
282 nrow_global=nrow_global, ncol_global=nvirt)
283 CALL cp_fm_create(matrix_work, fm_struct_tmp, name="matrix_shalfc")
284 CALL parallel_gemm("N", "N", nrow_global, nvirt, nrow_global, &
285 1.0_dp, matrix_shalf, mo_virt, 0.0_dp, matrix_work)
286 CALL cp_fm_struct_release(fm_struct_tmp)
287 END IF
288
289 IF (calc_matsh) THEN
290 CALL cp_fm_release(matrix_shalf)
291 DEALLOCATE (matrix_shalf)
292 END IF
293 ! Array to store the PDOS per kind and angular momentum
294 do_ldos = .false.
295 ldos_section => section_vals_get_subs_vals(dft_section, "PRINT%PDOS%LDOS")
296
297 CALL section_vals_get(ldos_section, n_repetition=nldos)
298 IF (nldos > 0) THEN
299 IF (output_unit > 0) WRITE (unit=output_unit, fmt='(/,(T3,A,T61,I10))') &
300 " Prepare the list of atoms for LDOS. Number of lists: ", nldos
301 do_ldos = .true.
302 ALLOCATE (ldos_p(nldos))
303 ALLOCATE (ldos_index(nldos))
304 DO ildos = 1, nldos
305 WRITE (ldos_index(ildos), '(I0)') ildos
306 ALLOCATE (ldos_p(ildos)%ldos)
307 NULLIFY (ldos_p(ildos)%ldos%pdos_array)
308 NULLIFY (ldos_p(ildos)%ldos%list_index)
309
310 CALL section_vals_val_get(ldos_section, "LIST", i_rep_section=ildos, n_rep_val=n_rep)
311 IF (n_rep > 0) THEN
312 ldos_p(ildos)%ldos%nlist = 0
313 DO ir = 1, n_rep
314 NULLIFY (list)
315 CALL section_vals_val_get(ldos_section, "LIST", i_rep_section=ildos, i_rep_val=ir, &
316 i_vals=list)
317 IF (ASSOCIATED(list)) THEN
318 CALL reallocate(ldos_p(ildos)%ldos%list_index, 1, ldos_p(ildos)%ldos%nlist + SIZE(list))
319 DO i = 1, SIZE(list)
320 ldos_p(ildos)%ldos%list_index(i + ldos_p(ildos)%ldos%nlist) = list(i)
321 END DO
322 ldos_p(ildos)%ldos%nlist = ldos_p(ildos)%ldos%nlist + SIZE(list)
323 END IF
324 END DO
325 ELSE
326 ! stop, LDOS without list of atoms is not implemented
327 END IF
328
329 IF (output_unit > 0) WRITE (unit=output_unit, fmt='((T10,A,T18,I6,T25,A,T36,I10,A))') &
330 " List ", ildos, " contains ", ldos_p(ildos)%ldos%nlist, " atoms"
331 CALL section_vals_val_get(ldos_section, "COMPONENTS", i_rep_section=ildos, &
332 l_val=ldos_p(ildos)%ldos%separate_components)
333 IF (ldos_p(ildos)%ldos%separate_components) THEN
334 ALLOCATE (ldos_p(ildos)%ldos%pdos_array(nsoset(maxlgto), nmo + nvirt))
335 ELSE
336 ALLOCATE (ldos_p(ildos)%ldos%pdos_array(0:maxlgto, nmo + nvirt))
337 END IF
338 ldos_p(ildos)%ldos%pdos_array = 0.0_dp
339 ldos_p(ildos)%ldos%maxl = -1
340
341 END DO
342 END IF
343
344 do_r_ldos = .false.
345 ldos_section => section_vals_get_subs_vals(dft_section, "PRINT%PDOS%R_LDOS")
346 CALL section_vals_get(ldos_section, n_repetition=n_r_ldos)
347 IF (n_r_ldos > 0) THEN
348 do_r_ldos = .true.
349 IF (output_unit > 0) WRITE (unit=output_unit, fmt='(/,(T3,A,T61,I10))') &
350 " Prepare the list of points for R_LDOS. Number of lists: ", n_r_ldos
351 ALLOCATE (r_ldos_p(n_r_ldos))
352 ALLOCATE (r_ldos_index(n_r_ldos))
353 CALL get_qs_env(qs_env=qs_env, &
354 cell=cell, &
355 dft_control=dft_control, &
356 pw_env=pw_env)
357 CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
358 pw_pools=pw_pools)
359
360 CALL auxbas_pw_pool%create_pw(wf_r)
361 CALL auxbas_pw_pool%create_pw(wf_g)
362 ALLOCATE (read_r(4, n_r_ldos))
363 DO ildos = 1, n_r_ldos
364 WRITE (r_ldos_index(ildos), '(I0)') ildos
365 ALLOCATE (r_ldos_p(ildos)%ldos)
366 NULLIFY (r_ldos_p(ildos)%ldos%pdos_array)
367 NULLIFY (r_ldos_p(ildos)%ldos%list_index)
368
369 CALL section_vals_val_get(ldos_section, "LIST", i_rep_section=ildos, n_rep_val=n_rep)
370 IF (n_rep > 0) THEN
371 r_ldos_p(ildos)%ldos%nlist = 0
372 DO ir = 1, n_rep
373 NULLIFY (list)
374 CALL section_vals_val_get(ldos_section, "LIST", i_rep_section=ildos, i_rep_val=ir, &
375 i_vals=list)
376 IF (ASSOCIATED(list)) THEN
377 CALL reallocate(r_ldos_p(ildos)%ldos%list_index, 1, r_ldos_p(ildos)%ldos%nlist + SIZE(list))
378 DO i = 1, SIZE(list)
379 r_ldos_p(ildos)%ldos%list_index(i + r_ldos_p(ildos)%ldos%nlist) = list(i)
380 END DO
381 r_ldos_p(ildos)%ldos%nlist = r_ldos_p(ildos)%ldos%nlist + SIZE(list)
382 END IF
383 END DO
384 ELSE
385 ! stop, LDOS without list of atoms is not implemented
386 END IF
387
388 ALLOCATE (r_ldos_p(ildos)%ldos%pdos_array(nmo + nvirt))
389 r_ldos_p(ildos)%ldos%pdos_array = 0.0_dp
390 read_r(1:3, ildos) = .false.
391 CALL section_vals_val_get(ldos_section, "XRANGE", i_rep_section=ildos, explicit=read_r(1, ildos))
392 IF (read_r(1, ildos)) THEN
393 CALL section_vals_val_get(ldos_section, "XRANGE", i_rep_section=ildos, r_vals= &
394 r_ldos_p(ildos)%ldos%x_range)
395 ELSE
396 ALLOCATE (r_ldos_p(ildos)%ldos%x_range(2))
397 r_ldos_p(ildos)%ldos%x_range = 0.0_dp
398 END IF
399 CALL section_vals_val_get(ldos_section, "YRANGE", i_rep_section=ildos, explicit=read_r(2, ildos))
400 IF (read_r(2, ildos)) THEN
401 CALL section_vals_val_get(ldos_section, "YRANGE", i_rep_section=ildos, r_vals= &
402 r_ldos_p(ildos)%ldos%y_range)
403 ELSE
404 ALLOCATE (r_ldos_p(ildos)%ldos%y_range(2))
405 r_ldos_p(ildos)%ldos%y_range = 0.0_dp
406 END IF
407 CALL section_vals_val_get(ldos_section, "ZRANGE", i_rep_section=ildos, explicit=read_r(3, ildos))
408 IF (read_r(3, ildos)) THEN
409 CALL section_vals_val_get(ldos_section, "ZRANGE", i_rep_section=ildos, r_vals= &
410 r_ldos_p(ildos)%ldos%z_range)
411 ELSE
412 ALLOCATE (r_ldos_p(ildos)%ldos%z_range(2))
413 r_ldos_p(ildos)%ldos%z_range = 0.0_dp
414 END IF
415
416 CALL section_vals_val_get(ldos_section, "ERANGE", i_rep_section=ildos, explicit=read_r(4, ildos))
417 IF (read_r(4, ildos)) THEN
418 CALL section_vals_val_get(ldos_section, "ERANGE", i_rep_section=ildos, &
419 r_vals=r_ldos_p(ildos)%ldos%eval_range)
420 ELSE
421 ALLOCATE (r_ldos_p(ildos)%ldos%eval_range(2))
422 r_ldos_p(ildos)%ldos%eval_range(1) = -huge(0.0_dp)
423 r_ldos_p(ildos)%ldos%eval_range(2) = +huge(0.0_dp)
424 END IF
425
426 bo => wf_r%pw_grid%bounds_local
427 dh = wf_r%pw_grid%dh
428 dvol = wf_r%pw_grid%dvol
429 np_tot = wf_r%pw_grid%npts(1)*wf_r%pw_grid%npts(2)*wf_r%pw_grid%npts(3)
430 ALLOCATE (r_ldos_p(ildos)%ldos%index_grid_local(3, np_tot))
431
432 r_ldos_p(ildos)%ldos%npoints = 0
433 DO jz = bo(1, 3), bo(2, 3)
434 DO jy = bo(1, 2), bo(2, 2)
435 DO jx = bo(1, 1), bo(2, 1)
436 !compute the position of the grid point
437 i = jx - wf_r%pw_grid%bounds(1, 1)
438 j = jy - wf_r%pw_grid%bounds(1, 2)
439 k = jz - wf_r%pw_grid%bounds(1, 3)
440 r(3) = k*dh(3, 3) + j*dh(3, 2) + i*dh(3, 1)
441 r(2) = k*dh(2, 3) + j*dh(2, 2) + i*dh(2, 1)
442 r(1) = k*dh(1, 3) + j*dh(1, 2) + i*dh(1, 1)
443
444 DO il = 1, r_ldos_p(ildos)%ldos%nlist
445 iatom = r_ldos_p(ildos)%ldos%list_index(il)
446 ratom = particle_set(iatom)%r
447 r_vec = pbc(ratom, r, cell)
448 IF (cell%orthorhombic) THEN
449 IF (cell%perd(1) == 0) r_vec(1) = modulo(r_vec(1), cell%hmat(1, 1))
450 IF (cell%perd(2) == 0) r_vec(2) = modulo(r_vec(2), cell%hmat(2, 2))
451 IF (cell%perd(3) == 0) r_vec(3) = modulo(r_vec(3), cell%hmat(3, 3))
452 END IF
453
454 in_x = 0
455 in_y = 0
456 in_z = 0
457 IF (r_ldos_p(ildos)%ldos%x_range(1) /= 0.0_dp) THEN
458 IF (r_vec(1) > r_ldos_p(ildos)%ldos%x_range(1) .AND. &
459 r_vec(1) < r_ldos_p(ildos)%ldos%x_range(2)) THEN
460 in_x = 1
461 END IF
462 ELSE
463 in_x = 1
464 END IF
465 IF (r_ldos_p(ildos)%ldos%y_range(1) /= 0.0_dp) THEN
466 IF (r_vec(2) > r_ldos_p(ildos)%ldos%y_range(1) .AND. &
467 r_vec(2) < r_ldos_p(ildos)%ldos%y_range(2)) THEN
468 in_y = 1
469 END IF
470 ELSE
471 in_y = 1
472 END IF
473 IF (r_ldos_p(ildos)%ldos%z_range(1) /= 0.0_dp) THEN
474 IF (r_vec(3) > r_ldos_p(ildos)%ldos%z_range(1) .AND. &
475 r_vec(3) < r_ldos_p(ildos)%ldos%z_range(2)) THEN
476 in_z = 1
477 END IF
478 ELSE
479 in_z = 1
480 END IF
481 IF (in_x*in_y*in_z > 0) THEN
482 r_ldos_p(ildos)%ldos%npoints = r_ldos_p(ildos)%ldos%npoints + 1
483 r_ldos_p(ildos)%ldos%index_grid_local(1, r_ldos_p(ildos)%ldos%npoints) = jx
484 r_ldos_p(ildos)%ldos%index_grid_local(2, r_ldos_p(ildos)%ldos%npoints) = jy
485 r_ldos_p(ildos)%ldos%index_grid_local(3, r_ldos_p(ildos)%ldos%npoints) = jz
486 EXIT
487 END IF
488 END DO
489 END DO
490 END DO
491 END DO
492 CALL reallocate(r_ldos_p(ildos)%ldos%index_grid_local, 1, 3, 1, r_ldos_p(ildos)%ldos%npoints)
493 npoints = r_ldos_p(ildos)%ldos%npoints
494 CALL para_env%sum(npoints)
495 IF (output_unit > 0) WRITE (unit=output_unit, fmt='((T10,A,T18,I6,T25,A,T36,I10,A))') &
496 " List ", ildos, " contains ", npoints, " grid points"
497 END DO
498 END IF
499
500 CALL section_vals_val_get(dft_section, "PRINT%PDOS%COMPONENTS", l_val=separate_components)
501 IF (separate_components) THEN
502 ALLOCATE (pdos_array(nsoset(maxlgto), nkind, nmo + nvirt))
503 ELSE
504 ALLOCATE (pdos_array(0:maxlgto, nkind, nmo + nvirt))
505 END IF
506 IF (do_virt) THEN
507 ALLOCATE (eigenvalues(nmo + nvirt))
508 eigenvalues(1:nmo) = mo_set%eigenvalues(1:nmo)
509 eigenvalues(nmo + 1:nmo + nvirt) = evals_virt(1:nvirt)
510 ALLOCATE (occupation_numbers(nmo + nvirt))
511 occupation_numbers(:) = 0.0_dp
512 occupation_numbers(1:nmo) = mo_set%occupation_numbers(1:nmo)
513 ELSE
514 eigenvalues => mo_set%eigenvalues
515 occupation_numbers => mo_set%occupation_numbers
516 END IF
517
518 pdos_array = 0.0_dp
519 nao = mo_set%nao
520 ALLOCATE (vecbuffer(1, nao))
521 vecbuffer = 0.0_dp
522 ALLOCATE (firstrow(natom))
523 firstrow = 0
524
525 !Adjust energy range for r_ldos
526 DO ildos = 1, n_r_ldos
527 IF (eigenvalues(1) > r_ldos_p(ildos)%ldos%eval_range(1)) &
528 r_ldos_p(ildos)%ldos%eval_range(1) = eigenvalues(1)
529 IF (eigenvalues(nmo + nvirt) < r_ldos_p(ildos)%ldos%eval_range(2)) &
530 r_ldos_p(ildos)%ldos%eval_range(2) = eigenvalues(nmo + nvirt)
531 END DO
532
533 IF (output_unit > 0) WRITE (unit=output_unit, fmt='(/,(T15,A))') &
534 "---- PDOS: start iteration on the KS states --- "
535
536 DO imo = 1, nmo + nvirt
537
538 IF (output_unit > 0 .AND. mod(imo, out_each) == 0) WRITE (unit=output_unit, fmt='((T20,A,I10))') &
539 " KS state index : ", imo
540 ! Extract the eigenvector from the distributed full matrix
541 IF (imo > nmo) THEN
542 CALL cp_fm_get_submatrix(matrix_work, vecbuffer, 1, imo - nmo, &
543 nao, 1, transpose=.true.)
544 ELSE
545 CALL cp_fm_get_submatrix(matrix_shalfc, vecbuffer, 1, imo, &
546 nao, 1, transpose=.true.)
547 END IF
548
549 ! Calculate the pdos for all the kinds
550 irow = 1
551 DO iatom = 1, natom
552 firstrow(iatom) = irow
553 NULLIFY (orb_basis_set)
554 CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind)
555 CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set)
556 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
557 nset=nset, &
558 nshell=nshell, &
559 l=l, maxl=maxl)
560 IF (separate_components) THEN
561 isgf = 1
562 DO iset = 1, nset
563 DO ishell = 1, nshell(iset)
564 lshell = l(ishell, iset)
565 DO iso = 1, nso(lshell)
566 lcomponent = nsoset(lshell - 1) + iso
567 pdos_array(lcomponent, ikind, imo) = &
568 pdos_array(lcomponent, ikind, imo) + &
569 vecbuffer(1, irow)*vecbuffer(1, irow)
570 irow = irow + 1
571 END DO ! iso
572 END DO ! ishell
573 END DO ! iset
574 ELSE
575 isgf = 1
576 DO iset = 1, nset
577 DO ishell = 1, nshell(iset)
578 lshell = l(ishell, iset)
579 DO iso = 1, nso(lshell)
580 pdos_array(lshell, ikind, imo) = &
581 pdos_array(lshell, ikind, imo) + &
582 vecbuffer(1, irow)*vecbuffer(1, irow)
583 irow = irow + 1
584 END DO ! iso
585 END DO ! ishell
586 END DO ! iset
587 END IF
588 END DO ! iatom
589
590 ! Calculate the pdos for all the lists
591 DO ildos = 1, nldos
592 DO il = 1, ldos_p(ildos)%ldos%nlist
593 iatom = ldos_p(ildos)%ldos%list_index(il)
594
595 irow = firstrow(iatom)
596 NULLIFY (orb_basis_set)
597 CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind)
598 CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set)
599
600 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
601 nset=nset, &
602 nshell=nshell, &
603 l=l, maxl=maxl)
604 ldos_p(ildos)%ldos%maxl = max(ldos_p(ildos)%ldos%maxl, maxl)
605 IF (ldos_p(ildos)%ldos%separate_components) THEN
606 isgf = 1
607 DO iset = 1, nset
608 DO ishell = 1, nshell(iset)
609 lshell = l(ishell, iset)
610 DO iso = 1, nso(lshell)
611 lcomponent = nsoset(lshell - 1) + iso
612 ldos_p(ildos)%ldos%pdos_array(lcomponent, imo) = &
613 ldos_p(ildos)%ldos%pdos_array(lcomponent, imo) + &
614 vecbuffer(1, irow)*vecbuffer(1, irow)
615 irow = irow + 1
616 END DO ! iso
617 END DO ! ishell
618 END DO ! iset
619 ELSE
620 isgf = 1
621 DO iset = 1, nset
622 DO ishell = 1, nshell(iset)
623 lshell = l(ishell, iset)
624 DO iso = 1, nso(lshell)
625 ldos_p(ildos)%ldos%pdos_array(lshell, imo) = &
626 ldos_p(ildos)%ldos%pdos_array(lshell, imo) + &
627 vecbuffer(1, irow)*vecbuffer(1, irow)
628 irow = irow + 1
629 END DO ! iso
630 END DO ! ishell
631 END DO ! iset
632 END IF
633 END DO !il
634 END DO !ildos
635
636 ! Calculate the DOS projected in a given volume in real space
637 DO ildos = 1, n_r_ldos
638 IF (r_ldos_p(ildos)%ldos%eval_range(1) <= eigenvalues(imo) .AND. &
639 r_ldos_p(ildos)%ldos%eval_range(2) >= eigenvalues(imo)) THEN
640
641 IF (imo > nmo) THEN
642 CALL calculate_wavefunction(mo_virt, imo - nmo, &
643 wf_r, wf_g, atomic_kind_set, qs_kind_set, cell, dft_control, particle_set, &
644 pw_env)
645 ELSE
646 CALL calculate_wavefunction(mo_coeff, imo, &
647 wf_r, wf_g, atomic_kind_set, qs_kind_set, cell, dft_control, particle_set, &
648 pw_env)
649 END IF
650 r_ldos_p(ildos)%ldos%pdos_array(imo) = 0.0_dp
651 DO il = 1, r_ldos_p(ildos)%ldos%npoints
652 j = j + 1
653 jx = r_ldos_p(ildos)%ldos%index_grid_local(1, il)
654 jy = r_ldos_p(ildos)%ldos%index_grid_local(2, il)
655 jz = r_ldos_p(ildos)%ldos%index_grid_local(3, il)
656 r_ldos_p(ildos)%ldos%pdos_array(imo) = r_ldos_p(ildos)%ldos%pdos_array(imo) + &
657 wf_r%array(jx, jy, jz)*wf_r%array(jx, jy, jz)
658 END DO
659 r_ldos_p(ildos)%ldos%pdos_array(imo) = r_ldos_p(ildos)%ldos%pdos_array(imo)*dvol
660 END IF
661 END DO
662 END DO ! imo
663
664 CALL cp_fm_release(matrix_shalfc)
665 DEALLOCATE (vecbuffer)
666
667 CALL section_vals_val_get(dft_section, "PRINT%PDOS%APPEND", l_val=append)
668 IF (append .AND. iterstep > 1) THEN
669 my_pos = "APPEND"
670 ELSE
671 my_pos = "REWIND"
672 END IF
673 my_act = "WRITE"
674 DO ikind = 1, nkind
675
676 NULLIFY (orb_basis_set)
677 CALL get_atomic_kind(atomic_kind_set(ikind), name=kind_name)
678 CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set)
679 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, maxl=maxl)
680
681 ! basis none has no associated maxl, and no pdos
682 IF (maxl < 0) cycle
683
684 IF (PRESENT(ispin)) THEN
685 IF (PRESENT(xas_mittle)) THEN
686 my_mittle = trim(xas_mittle)//trim(spin(ispin))//"_k"//trim(adjustl(cp_to_string(ikind)))
687 ELSE
688 my_mittle = trim(spin(ispin))//"_k"//trim(adjustl(cp_to_string(ikind)))
689 END IF
690 my_spin = ispin
691 ELSE
692 my_mittle = "k"//trim(adjustl(cp_to_string(ikind)))
693 my_spin = 1
694 END IF
695
696 iw = cp_print_key_unit_nr(logger, dft_section, "PRINT%PDOS", &
697 extension=".pdos", file_position=my_pos, file_action=my_act, &
698 file_form="FORMATTED", middle_name=trim(my_mittle))
699 IF (iw > 0) THEN
700
701 fmtstr1 = "(I8,2X,2F16.6, (2X,F16.8))"
702 fmtstr2 = "(A42, (10X,A8))"
703 IF (separate_components) THEN
704 WRITE (unit=fmtstr1(15:16), fmt="(I2)") nsoset(maxl)
705 WRITE (unit=fmtstr2(6:7), fmt="(I2)") nsoset(maxl)
706 ELSE
707 WRITE (unit=fmtstr1(15:16), fmt="(I2)") maxl + 1
708 WRITE (unit=fmtstr2(6:7), fmt="(I2)") maxl + 1
709 END IF
710
711 WRITE (unit=iw, fmt="(A,I0,A,F12.6,A)") &
712 "# Projected DOS for atomic kind "//trim(kind_name)//" at iteration step i = ", &
713 iterstep, ", E(Fermi) = ", e_fermi, " a.u."
714 IF (separate_components) THEN
715 ALLOCATE (tmp_str(0:0, 0:maxl, -maxl:maxl))
716 tmp_str = ""
717 DO j = 0, maxl
718 DO i = -j, j
719 tmp_str(0, j, i) = sgf_symbol(0, j, i)
720 END DO
721 END DO
722
723 WRITE (unit=iw, fmt=fmtstr2) &
724 "# MO Eigenvalue [a.u.] Occupation", &
725 ((trim(tmp_str(0, il, im)), im=-il, il), il=0, maxl)
726 DO imo = 1, nmo + nvirt
727 WRITE (unit=iw, fmt=fmtstr1) imo, eigenvalues(imo), occupation_numbers(imo), &
728 (pdos_array(lshell, ikind, imo), lshell=1, nsoset(maxl))
729 END DO
730 DEALLOCATE (tmp_str)
731 ELSE
732 WRITE (unit=iw, fmt=fmtstr2) &
733 "# MO Eigenvalue [a.u.] Occupation", &
734 (trim(l_sym(il)), il=0, maxl)
735 DO imo = 1, nmo + nvirt
736 WRITE (unit=iw, fmt=fmtstr1) imo, eigenvalues(imo), occupation_numbers(imo), &
737 (pdos_array(lshell, ikind, imo), lshell=0, maxl)
738 END DO
739 END IF
740 END IF
741 CALL cp_print_key_finished_output(iw, logger, dft_section, &
742 "PRINT%PDOS")
743
744 END DO ! ikind
745
746 ! write the pdos for the lists, each ona different file,
747 ! the filenames are indexed with the list number
748 DO ildos = 1, nldos
749 ! basis none has no associated maxl, and no pdos
750 IF (ldos_p(ildos)%ldos%maxl > 0) THEN
751
752 IF (PRESENT(ispin)) THEN
753 IF (PRESENT(xas_mittle)) THEN
754 my_mittle = trim(xas_mittle)//trim(spin(ispin))//"_list"//trim(ldos_index(ildos))
755 ELSE
756 my_mittle = trim(spin(ispin))//"_list"//trim(ldos_index(ildos))
757 END IF
758 my_spin = ispin
759 ELSE
760 my_mittle = "list"//trim(ldos_index(ildos))
761 my_spin = 1
762 END IF
763
764 iw = cp_print_key_unit_nr(logger, dft_section, "PRINT%PDOS", &
765 extension=".pdos", file_position=my_pos, file_action=my_act, &
766 file_form="FORMATTED", middle_name=trim(my_mittle))
767 IF (iw > 0) THEN
768
769 fmtstr1 = "(I8,2X,2F16.6, (2X,F16.8))"
770 fmtstr2 = "(A42, (10X,A8))"
771 IF (ldos_p(ildos)%ldos%separate_components) THEN
772 WRITE (unit=fmtstr1(15:16), fmt="(I2)") nsoset(ldos_p(ildos)%ldos%maxl)
773 WRITE (unit=fmtstr2(6:7), fmt="(I2)") nsoset(ldos_p(ildos)%ldos%maxl)
774 ELSE
775 WRITE (unit=fmtstr1(15:16), fmt="(I2)") ldos_p(ildos)%ldos%maxl + 1
776 WRITE (unit=fmtstr2(6:7), fmt="(I2)") ldos_p(ildos)%ldos%maxl + 1
777 END IF
778
779 WRITE (unit=iw, fmt="(A,I0,A,I0,A,I0,A,F12.6,A)") &
780 "# Projected DOS for list ", ildos, " of ", ldos_p(ildos)%ldos%nlist, &
781 " atoms, at iteration step i = ", iterstep, &
782 ", E(Fermi) = ", e_fermi, " a.u."
783 IF (ldos_p(ildos)%ldos%separate_components) THEN
784 ALLOCATE (tmp_str(0:0, 0:ldos_p(ildos)%ldos%maxl, -ldos_p(ildos)%ldos%maxl:ldos_p(ildos)%ldos%maxl))
785 tmp_str = ""
786 DO j = 0, ldos_p(ildos)%ldos%maxl
787 DO i = -j, j
788 tmp_str(0, j, i) = sgf_symbol(0, j, i)
789 END DO
790 END DO
791
792 WRITE (unit=iw, fmt=fmtstr2) &
793 "# MO Eigenvalue [a.u.] Occupation", &
794 ((trim(tmp_str(0, il, im)), im=-il, il), il=0, ldos_p(ildos)%ldos%maxl)
795 DO imo = 1, nmo + nvirt
796 WRITE (unit=iw, fmt=fmtstr1) imo, eigenvalues(imo), occupation_numbers(imo), &
797 (ldos_p(ildos)%ldos%pdos_array(lshell, imo), lshell=1, nsoset(ldos_p(ildos)%ldos%maxl))
798 END DO
799 DEALLOCATE (tmp_str)
800 ELSE
801 WRITE (unit=iw, fmt=fmtstr2) &
802 "# MO Eigenvalue [a.u.] Occupation", &
803 (trim(l_sym(il)), il=0, ldos_p(ildos)%ldos%maxl)
804 DO imo = 1, nmo + nvirt
805 WRITE (unit=iw, fmt=fmtstr1) imo, eigenvalues(imo), occupation_numbers(imo), &
806 (ldos_p(ildos)%ldos%pdos_array(lshell, imo), lshell=0, ldos_p(ildos)%ldos%maxl)
807 END DO
808 END IF
809 END IF
810 CALL cp_print_key_finished_output(iw, logger, dft_section, &
811 "PRINT%PDOS")
812 END IF ! maxl>0
813 END DO ! ildos
814
815 ! write the pdos for the lists, each ona different file,
816 ! the filenames are indexed with the list number
817 DO ildos = 1, n_r_ldos
818
819 npoints = r_ldos_p(ildos)%ldos%npoints
820 CALL para_env%sum(npoints)
821 CALL para_env%sum(np_tot)
822 CALL para_env%sum(r_ldos_p(ildos)%ldos%pdos_array)
823 IF (PRESENT(ispin)) THEN
824 IF (PRESENT(xas_mittle)) THEN
825 my_mittle = trim(xas_mittle)//trim(spin(ispin))//"_r_list"//trim(r_ldos_index(ildos))
826 ELSE
827 my_mittle = trim(spin(ispin))//"_r_list"//trim(r_ldos_index(ildos))
828 END IF
829 my_spin = ispin
830 ELSE
831 my_mittle = "r_list"//trim(r_ldos_index(ildos))
832 my_spin = 1
833 END IF
834
835 iw = cp_print_key_unit_nr(logger, dft_section, "PRINT%PDOS", &
836 extension=".pdos", file_position=my_pos, file_action=my_act, &
837 file_form="FORMATTED", middle_name=trim(my_mittle))
838 IF (iw > 0) THEN
839 fmtstr1 = "(I8,2X,2F16.6, (2X,F16.8))"
840 fmtstr2 = "(A42, (10X,A8))"
841
842 WRITE (unit=iw, fmt="(A,I0,A,F12.6,F12.6,A,F12.6,A)") &
843 "# Projected DOS in real space, using ", npoints, &
844 " points of the grid, and eval in the range", r_ldos_p(ildos)%ldos%eval_range(1:2), &
845 " Hartree, E(Fermi) = ", e_fermi, " a.u."
846 WRITE (unit=iw, fmt="(A)") &
847 "# MO Eigenvalue [a.u.] Occupation LDOS"
848 DO imo = 1, nmo + nvirt
849 IF (r_ldos_p(ildos)%ldos%eval_range(1) <= eigenvalues(imo) .AND. &
850 r_ldos_p(ildos)%ldos%eval_range(2) >= eigenvalues(imo)) THEN
851 WRITE (unit=iw, fmt="(I8,2X,2F16.6,E20.10,E20.10)") imo, eigenvalues(imo), occupation_numbers(imo), &
852 r_ldos_p(ildos)%ldos%pdos_array(imo), r_ldos_p(ildos)%ldos%pdos_array(imo)*np_tot
853 END IF
854 END DO
855
856 END IF
857 CALL cp_print_key_finished_output(iw, logger, dft_section, &
858 "PRINT%PDOS")
859 END DO
860
861 ! deallocate local variables
862 DEALLOCATE (pdos_array)
863 DEALLOCATE (firstrow)
864 IF (do_ldos) THEN
865 DO ildos = 1, nldos
866 DEALLOCATE (ldos_p(ildos)%ldos%pdos_array)
867 DEALLOCATE (ldos_p(ildos)%ldos%list_index)
868 DEALLOCATE (ldos_p(ildos)%ldos)
869 END DO
870 DEALLOCATE (ldos_p)
871 DEALLOCATE (ldos_index)
872 END IF
873 IF (do_r_ldos) THEN
874 DO ildos = 1, n_r_ldos
875 DEALLOCATE (r_ldos_p(ildos)%ldos%index_grid_local)
876 DEALLOCATE (r_ldos_p(ildos)%ldos%pdos_array)
877 DEALLOCATE (r_ldos_p(ildos)%ldos%list_index)
878 IF (.NOT. read_r(1, ildos)) THEN
879 DEALLOCATE (r_ldos_p(ildos)%ldos%x_range)
880 END IF
881 IF (.NOT. read_r(2, ildos)) THEN
882 DEALLOCATE (r_ldos_p(ildos)%ldos%y_range)
883 END IF
884 IF (.NOT. read_r(3, ildos)) THEN
885 DEALLOCATE (r_ldos_p(ildos)%ldos%z_range)
886 END IF
887 IF (.NOT. read_r(4, ildos)) THEN
888 DEALLOCATE (r_ldos_p(ildos)%ldos%eval_range)
889 END IF
890 DEALLOCATE (r_ldos_p(ildos)%ldos)
891 END DO
892 DEALLOCATE (read_r)
893 DEALLOCATE (r_ldos_p)
894 DEALLOCATE (r_ldos_index)
895 CALL auxbas_pw_pool%give_back_pw(wf_r)
896 CALL auxbas_pw_pool%give_back_pw(wf_g)
897 END IF
898 IF (do_virt) THEN
899 DEALLOCATE (evals_virt)
900 CALL cp_fm_release(mo_virt)
901 CALL cp_fm_release(matrix_work)
902 DEALLOCATE (eigenvalues)
903 DEALLOCATE (occupation_numbers)
904 END IF
905
906 CALL timestop(handle)
907
908 END SUBROUTINE calculate_projected_dos
909
910! **************************************************************************************************
911!> \brief Compute additional virtual states starting from the available MOS
912!> \param qs_env ...
913!> \param mo_set ...
914!> \param evals_virt ...
915!> \param mo_virt ...
916!> \param nvirt ...
917!> \param ispin ...
918!> \date 08.03.2008
919!> \par History:
920!> -
921!> \par Variables
922!> -
923!> -
924!> \author MI
925!> \version 1.0
926! **************************************************************************************************
927
928 SUBROUTINE generate_virtual_mo(qs_env, mo_set, evals_virt, mo_virt, &
929 nvirt, ispin)
930
931 TYPE(qs_environment_type), POINTER :: qs_env
932 TYPE(mo_set_type), INTENT(IN) :: mo_set
933 REAL(kind=dp), DIMENSION(:), POINTER :: evals_virt
934 TYPE(cp_fm_type), INTENT(OUT) :: mo_virt
935 INTEGER, INTENT(IN) :: nvirt, ispin
936
937 INTEGER :: nmo, nrow_global
938 TYPE(cp_blacs_env_type), POINTER :: context
939 TYPE(cp_fm_struct_type), POINTER :: fm_struct_tmp
940 TYPE(cp_fm_type), POINTER :: mo_coeff
941 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_matrix, s_matrix
942 TYPE(mp_para_env_type), POINTER :: para_env
943 TYPE(preconditioner_type), POINTER :: local_preconditioner
944 TYPE(scf_control_type), POINTER :: scf_control
945
946 NULLIFY (evals_virt)
947 ALLOCATE (evals_virt(nvirt))
948
949 CALL get_qs_env(qs_env, matrix_ks=ks_matrix, matrix_s=s_matrix, &
950 scf_control=scf_control)
951 CALL get_mo_set(mo_set=mo_set, mo_coeff=mo_coeff, nmo=nmo)
952 CALL cp_fm_get_info(mo_coeff, context=context, para_env=para_env, &
953 nrow_global=nrow_global)
954
955 CALL cp_fm_struct_create(fm_struct_tmp, para_env=para_env, context=context, &
956 nrow_global=nrow_global, ncol_global=nvirt)
957 CALL cp_fm_create(mo_virt, fm_struct_tmp, name="virtual")
958 CALL cp_fm_struct_release(fm_struct_tmp)
959 CALL cp_fm_init_random(mo_virt, nvirt)
960
961 NULLIFY (local_preconditioner)
962
963 CALL ot_eigensolver(matrix_h=ks_matrix(ispin)%matrix, matrix_s=s_matrix(1)%matrix, &
964 matrix_c_fm=mo_virt, matrix_orthogonal_space_fm=mo_coeff, &
965 eps_gradient=scf_control%eps_lumos, &
966 preconditioner=local_preconditioner, &
967 iter_max=scf_control%max_iter_lumos, &
968 size_ortho_space=nmo)
969
970 CALL calculate_subspace_eigenvalues(mo_virt, ks_matrix(ispin)%matrix, &
971 evals_virt)
972
973 END SUBROUTINE generate_virtual_mo
974
975END MODULE qs_pdos
976
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:120
cell_types::pbc
Definition cell_types.F:92
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:87
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:38
qs_mo_methods::calculate_subspace_eigenvalues
Definition qs_mo_methods.F:66
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)
...
Definition basis_set_types.F:624
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cp_blacs_env
methods related to the blacs parallel environment
Definition cp_blacs_env.F:15
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition cp_control_types.F:12
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_dbcsr_operations::copy_dbcsr_to_fm
subroutine, public copy_dbcsr_to_fm(matrix, fm)
Copy a DBCSR matrix to a BLACS matrix.
Definition cp_dbcsr_operations.F:214
cp_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:1038
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:1009
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:894
cp_fm_types::cp_fm_init_random
subroutine, public cp_fm_init_random(matrix, ncol, start_col)
fills a matrix with random numbers
Definition cp_fm_types.F:445
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp)
creates a new full matrix with the given structure
Definition cp_fm_types.F:164
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:1063
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
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
preconditioner_types
types of preconditioners
Definition preconditioner_types.F:14
preconditioner
computes preconditioners, and implements methods to apply them currently used in qs_ot
Definition preconditioner.F:15
pw_env_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:2854
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, 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, 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, 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, ecoul_1c, rho0_s_rs, rho0_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)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:514
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, 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, 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:454
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)
Get attributes of an atomic kind set.
Definition qs_kind_types.F:880
qs_mo_methods
collects routines that perform operations directly related to MOs
Definition qs_mo_methods.F:14
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:397
qs_ot_eigensolver
an eigen-space solver for the generalised symmetric eigenvalue problem for sparse matrices,...
Definition qs_ot_eigensolver.F:13
qs_ot_eigensolver::ot_eigensolver
subroutine, public ot_eigensolver(matrix_h, matrix_s, matrix_orthogonal_space_fm, matrix_c_fm, preconditioner, eps_gradient, iter_max, size_ortho_space, silent, ot_settings)
...
Definition qs_ot_eigensolver.F:74
qs_pdos
Calculation and writing of projected density of states The DOS is computed per angular momentum and p...
Definition qs_pdos.F:15
qs_pdos::calculate_projected_dos
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)
Compute and write projected density of states.
Definition qs_pdos.F:139
scf_control_types
parameters that control an scf iteration
Definition scf_control_types.F:17
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:55
cp_blacs_env::cp_blacs_env_type
represent a blacs multidimensional parallel environment (for the mpi corrispective see cp_paratypes/m...
Definition cp_blacs_env.F:53
cp_control_types::dft_control_type
Definition cp_control_types.F:570
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:170
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:113
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
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
particle_types::particle_type
Definition particle_types.F:35
preconditioner_types::preconditioner_type
Definition preconditioner_types.F:42
pw_env_types::pw_env_type
contained for different pw related things
Definition pw_env_types.F:70
pw_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:217
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:171
qs_mo_types::mo_set_type
Definition qs_mo_types.F:46
scf_control_types::scf_control_type
Definition scf_control_types.F:124