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wannier_states.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 Routines for the calculation of wannier states
10!> \author Alin M Elena
11! **************************************************************************************************
12MODULE wannier_states
13 USE atomic_kind_types, ONLY: atomic_kind_type,&
14 get_atomic_kind,&
15 get_atomic_kind_set
16 USE basis_set_types, ONLY: get_gto_basis_set,&
17 gto_basis_set_type
18 USE cp_dbcsr_api, ONLY: dbcsr_type
19 USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply
20 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
21 cp_fm_struct_release,&
22 cp_fm_struct_type
23 USE cp_fm_types, ONLY: cp_fm_create,&
24 cp_fm_get_element,&
25 cp_fm_get_info,&
26 cp_fm_get_submatrix,&
27 cp_fm_release,&
28 cp_fm_to_fm,&
29 cp_fm_type
30 USE cp_log_handling, ONLY: cp_get_default_logger,&
31 cp_logger_get_default_io_unit,&
32 cp_logger_type
33 USE cp_output_handling, ONLY: cp_print_key_finished_output,&
34 cp_print_key_unit_nr
35 USE cp_units, ONLY: cp_unit_from_cp2k
36 USE input_section_types, ONLY: section_vals_get_subs_vals,&
37 section_vals_type,&
38 section_vals_val_get
39 USE kinds, ONLY: default_string_length,&
40 dp
41 USE message_passing, ONLY: mp_para_env_type
42 USE orbital_pointers, ONLY: indco,&
43 nco,&
44 nso
45 USE orbital_symbols, ONLY: cgf_symbol,&
46 sgf_symbol
47 USE orbital_transformation_matrices, ONLY: orbtramat
48 USE parallel_gemm_api, ONLY: parallel_gemm
49 USE particle_types, ONLY: particle_type
50 USE qs_dftb_types, ONLY: qs_dftb_atom_type
51 USE qs_dftb_utils, ONLY: get_dftb_atom_param
52 USE qs_environment_types, ONLY: get_qs_env,&
53 qs_environment_type
54 USE qs_kind_types, ONLY: get_qs_kind,&
55 get_qs_kind_set,&
56 qs_kind_type
57 USE wannier_states_types, ONLY: wannier_centres_type
58!!!! this ones are needed to mapping
59#include "./base/base_uses.f90"
60
61 IMPLICIT NONE
62
63 PRIVATE
64
65! *** Global parameters ***
66
67 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'wannier_states'
68
69 LOGICAL, PARAMETER, PRIVATE :: debug_this_module = .true.
70
71! *** Public subroutines ***
72
73 PUBLIC :: construct_wannier_states
74
75CONTAINS
76
77! **************************************************************************************************
78!> \brief constructs wannier states. mo_localized should not be overwritten!
79!> \param mo_localized ...
80!> \param Hks ...
81!> \param qs_env ...
82!> \param loc_print_section ...
83!> \param WannierCentres ...
84!> \param ns ...
85!> \param states ...
86!> \par History
87!> - Printout Wannier states in AO basis (11.09.2025, H. Elgabarty)
88! **************************************************************************************************
89 SUBROUTINE construct_wannier_states(mo_localized, &
90 Hks, qs_env, loc_print_section, WannierCentres, ns, states)
91
92 TYPE(cp_fm_type), INTENT(in) :: mo_localized
93 TYPE(dbcsr_type), POINTER :: hks
94 TYPE(qs_environment_type), POINTER :: qs_env
95 TYPE(section_vals_type), POINTER :: loc_print_section
96 TYPE(wannier_centres_type), INTENT(INOUT) :: wanniercentres
97 INTEGER, INTENT(IN) :: ns
98 INTEGER, INTENT(IN), POINTER :: states(:)
99
100 CHARACTER(len=*), PARAMETER :: routinen = 'construct_wannier_states'
101
102 CHARACTER(default_string_length) :: unit_str
103 CHARACTER(LEN=12) :: symbol
104 CHARACTER(LEN=12), DIMENSION(:), POINTER :: bcgf_symbol
105 CHARACTER(LEN=2) :: element_symbol
106 CHARACTER(LEN=40) :: fmtstr1, fmtstr2, fmtstr3
107 CHARACTER(LEN=6), DIMENSION(:), POINTER :: bsgf_symbol
108 INTEGER :: after, before, from, handle, i, iatom, icgf, ico, icol, ikind, iproc, irow, iset, &
109 isgf, ishell, iso, jcol, left, lmax, lshell, natom, ncgf, ncol, ncol_global, nrow_global, &
110 nset, nsgf, nstates(2), output_unit, right, to, unit_mat
111 INTEGER, DIMENSION(:), POINTER :: nshell
112 INTEGER, DIMENSION(:, :), POINTER :: l
113 LOGICAL :: print_cartesian
114 REAL(kind=dp) :: unit_conv
115 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: cmatrix, smatrix
116 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
117 TYPE(cp_fm_struct_type), POINTER :: fm_struct_tmp
118 TYPE(cp_fm_type) :: b, c, d
119 TYPE(cp_logger_type), POINTER :: logger
120 TYPE(gto_basis_set_type), POINTER :: orb_basis_set
121 TYPE(mp_para_env_type), POINTER :: para_env
122 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
123 TYPE(qs_dftb_atom_type), POINTER :: dftb_parameter
124 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
125 TYPE(section_vals_type), POINTER :: print_key
126
127!-----------------------------------------------------------------------
128!-----------------------------------------------------------------------
129
130 CALL timeset(routinen, handle)
131 NULLIFY (logger, para_env)
132
133 CALL get_qs_env(qs_env, para_env=para_env, &
134 atomic_kind_set=atomic_kind_set, &
135 qs_kind_set=qs_kind_set, &
136 particle_set=particle_set)
137
138 logger => cp_get_default_logger()
139
140 output_unit = cp_logger_get_default_io_unit(logger)
141
142 CALL cp_fm_get_info(mo_localized, &
143 ncol_global=ncol_global, &
144 nrow_global=nrow_global)
145
146 nstates(1) = ns
147 nstates(2) = para_env%mepos
148 iproc = nstates(2)
149 NULLIFY (fm_struct_tmp, print_key)
150
151 print_key => section_vals_get_subs_vals(loc_print_section, "WANNIER_CENTERS")
152 CALL section_vals_val_get(print_key, "UNIT", c_val=unit_str)
153 unit_conv = cp_unit_from_cp2k(1.0_dp, trim(unit_str))
154
155 print_key => section_vals_get_subs_vals(loc_print_section, "WANNIER_STATES")
156 CALL cp_fm_struct_create(fm_struct_tmp, nrow_global=nrow_global, &
157 ncol_global=1, &
158 para_env=mo_localized%matrix_struct%para_env, &
159 context=mo_localized%matrix_struct%context)
160
161 CALL cp_fm_create(b, fm_struct_tmp, name="b")
162 CALL cp_fm_create(c, fm_struct_tmp, name="c")
163
164 CALL cp_fm_struct_release(fm_struct_tmp)
165
166 CALL cp_fm_struct_create(fm_struct_tmp, nrow_global=1, ncol_global=1, &
167 para_env=mo_localized%matrix_struct%para_env, &
168 context=mo_localized%matrix_struct%context)
169
170 CALL cp_fm_create(d, fm_struct_tmp, name="d")
171 CALL cp_fm_struct_release(fm_struct_tmp)
172
173 wanniercentres%WannierHamDiag = 0.0_dp
174
175 unit_mat = cp_print_key_unit_nr(logger, loc_print_section, &
176 "WANNIER_STATES", extension=".whks", &
177 ignore_should_output=.false.)
178 IF (unit_mat > 0) THEN
179 WRITE (unit_mat, '(a16,1(i0,1x))') "Wannier states: ", ns
180 WRITE (unit_mat, '(a16)') "#No x y z energy "
181 END IF
182 DO i = 1, ns
183 CALL cp_fm_to_fm(mo_localized, b, 1, states(i), 1)
184 CALL cp_dbcsr_sm_fm_multiply(hks, b, c, 1)
185 CALL parallel_gemm('T', 'N', 1, 1, nrow_global, 1.0_dp, &
186 b, c, 0.0_dp, d)
187 CALL cp_fm_get_element(d, 1, 1, wanniercentres%WannierHamDiag(i))
188 ! if (iproc==para_env%mepos) WRITE(unit_mat,'(f16.8,2x)', advance='no')WannierCentres%WannierHamDiag(i)
189 IF (unit_mat > 0) WRITE (unit_mat, '(i0,1x,4(f16.8,2x))') states(i), &
190 wanniercentres%centres(1:3, states(i))*unit_conv, wanniercentres%WannierHamDiag(states(i))
191 END DO
192
193 IF (unit_mat > 0) WRITE (unit_mat, *)
194
195 IF (output_unit > 0) THEN
196 WRITE (output_unit, *) ""
197 WRITE (output_unit, *) "NUMBER OF Wannier STATES ", ns
198 WRITE (output_unit, *) "ENERGY original MO-index"
199 DO i = 1, ns
200 WRITE (output_unit, '(f16.8,2x,i0)') wanniercentres%WannierHamDiag(i), states(i)
201 END DO
202 END IF
203
204 CALL cp_fm_release(b)
205 CALL cp_fm_release(c)
206 CALL cp_fm_release(d)
207
208 ! Print the states in AO basis
209 CALL section_vals_val_get(print_key, "CARTESIAN", l_val=print_cartesian)
210
211 ALLOCATE (smatrix(nrow_global, ncol_global))
212 CALL cp_fm_get_submatrix(mo_localized, smatrix(1:nrow_global, 1:ncol_global))
213
214 IF (unit_mat > 0) THEN
215
216 NULLIFY (nshell)
217 NULLIFY (bsgf_symbol)
218 NULLIFY (l)
219 NULLIFY (bsgf_symbol)
220
221 CALL get_atomic_kind_set(atomic_kind_set, natom=natom)
222 CALL get_qs_kind_set(qs_kind_set, ncgf=ncgf, nsgf=nsgf)
223
224 ! Print header, define column widths and string templates
225 after = 6
226 before = 4
227 ncol = int(56/(before + after + 3))
228
229 fmtstr1 = "(T2,A,21X, ( X,I5, X))"
230 fmtstr2 = "(T2,A,9X, (1X,F . ))"
231 fmtstr3 = "(T2,A,I5,1X,I5,1X,A,1X,A6, (1X,F . ))"
232
233 right = max((after - 2), 1)
234 left = (before + after + 3) - right - 5
235
236 IF (print_cartesian) THEN
237 WRITE (unit=unit_mat, fmt="(T2,A,16X,A)") "WS|", "Wannier states in the cartesian AO basis"
238 ELSE
239 WRITE (unit=unit_mat, fmt="(T2,A,16X,A)") "WS|", "Wannier states in the spherical AO basis"
240 END IF
241 WRITE (unit=fmtstr1(11:12), fmt="(I2)") ncol
242 WRITE (unit=fmtstr1(14:15), fmt="(I2)") left
243 WRITE (unit=fmtstr1(21:22), fmt="(I2)") right
244
245 WRITE (unit=fmtstr2(10:11), fmt="(I2)") ncol
246 WRITE (unit=fmtstr2(17:18), fmt="(I2)") before + after + 2
247 WRITE (unit=fmtstr2(20:21), fmt="(I2)") after
248
249 WRITE (unit=fmtstr3(27:28), fmt="(I2)") ncol
250 WRITE (unit=fmtstr3(34:35), fmt="(I2)") before + after + 2
251 WRITE (unit=fmtstr3(37:38), fmt="(I2)") after
252
253 ! get MO coefficients in terms of contracted cartesian functions
254 IF (print_cartesian) THEN
255
256 ALLOCATE (cmatrix(ncgf, ncgf))
257 cmatrix = 0.0_dp
258
259 ! Transform spherical to Cartesian AO basis
260 icgf = 1
261 isgf = 1
262 DO iatom = 1, natom
263 NULLIFY (orb_basis_set, dftb_parameter)
264 CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind)
265 CALL get_qs_kind(qs_kind_set(ikind), &
266 basis_set=orb_basis_set, &
267 dftb_parameter=dftb_parameter)
268 IF (ASSOCIATED(orb_basis_set)) THEN
269 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
270 nset=nset, &
271 nshell=nshell, &
272 l=l)
273 DO iset = 1, nset
274 DO ishell = 1, nshell(iset)
275 lshell = l(ishell, iset)
276 CALL dgemm("T", "N", nco(lshell), ncol_global, nso(lshell), 1.0_dp, &
277 orbtramat(lshell)%c2s, nso(lshell), &
278 smatrix(isgf, 1), nsgf, 0.0_dp, &
279 cmatrix(icgf, 1), ncgf)
280 icgf = icgf + nco(lshell)
281 isgf = isgf + nso(lshell)
282 END DO
283 END DO
284 ELSE IF (ASSOCIATED(dftb_parameter)) THEN
285 CALL get_dftb_atom_param(dftb_parameter, lmax=lmax)
286 DO ishell = 1, lmax + 1
287 lshell = ishell - 1
288 CALL dgemm("T", "N", nco(lshell), nsgf, nso(lshell), 1.0_dp, &
289 orbtramat(lshell)%c2s, nso(lshell), &
290 smatrix(isgf, 1), nsgf, 0.0_dp, &
291 cmatrix(icgf, 1), ncgf)
292 icgf = icgf + nco(lshell)
293 isgf = isgf + nso(lshell)
294 END DO
295 ELSE
296 ! assume atom without basis set
297 END IF
298 END DO ! iatom
299
300 END IF
301
302 ! Print to file
303 DO icol = 1, ncol_global, ncol
304
305 from = icol
306 to = min((from + ncol - 1), ncol_global)
307
308 WRITE (unit=unit_mat, fmt="(T2,A)") "WS|"
309 WRITE (unit=unit_mat, fmt=fmtstr1) "WS|", (jcol, jcol=from, to)
310 WRITE (unit=unit_mat, fmt=fmtstr2) "WS| Energies", &
311 (wanniercentres%WannierHamDiag(states(jcol)), jcol=from, to)
312 WRITE (unit=unit_mat, fmt="(T2,A)") "WS|"
313
314 irow = 1
315
316 DO iatom = 1, natom
317
318 IF (iatom /= 1) WRITE (unit=unit_mat, fmt="(T2,A)") "WS|"
319
320 NULLIFY (orb_basis_set, dftb_parameter)
321 CALL get_atomic_kind(particle_set(iatom)%atomic_kind, &
322 element_symbol=element_symbol, kind_number=ikind)
323 CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set, &
324 dftb_parameter=dftb_parameter)
325
326 IF (print_cartesian) THEN
327
328 NULLIFY (bcgf_symbol)
329 IF (ASSOCIATED(orb_basis_set)) THEN
330 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
331 nset=nset, &
332 nshell=nshell, &
333 l=l, &
334 cgf_symbol=bcgf_symbol)
335
336 icgf = 1
337 DO iset = 1, nset
338 DO ishell = 1, nshell(iset)
339 lshell = l(ishell, iset)
340 DO ico = 1, nco(lshell)
341 WRITE (unit=unit_mat, fmt=fmtstr3) &
342 "WS|", irow, iatom, adjustr(element_symbol), bcgf_symbol(icgf), &
343 (cmatrix(irow, jcol), jcol=from, to)
344 icgf = icgf + 1
345 irow = irow + 1
346 END DO
347 END DO
348 END DO
349 ELSE IF (ASSOCIATED(dftb_parameter)) THEN
350 CALL get_dftb_atom_param(dftb_parameter, lmax=lmax)
351 icgf = 1
352 DO ishell = 1, lmax + 1
353 lshell = ishell - 1
354 DO ico = 1, nco(lshell)
355 symbol = cgf_symbol(1, indco(1:3, icgf))
356 symbol(1:2) = " "
357 WRITE (unit=unit_mat, fmt=fmtstr3) &
358 "WS|", irow, iatom, adjustr(element_symbol), symbol, &
359 (cmatrix(irow, jcol), jcol=from, to)
360 icgf = icgf + 1
361 irow = irow + 1
362 END DO
363 END DO
364 ELSE
365 ! assume atom without basis set
366 END IF
367
368 ELSE !print in spherical AO basis
369
370 IF (ASSOCIATED(orb_basis_set)) THEN
371 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
372 nset=nset, &
373 nshell=nshell, &
374 l=l, &
375 sgf_symbol=bsgf_symbol)
376 isgf = 1
377 DO iset = 1, nset
378 DO ishell = 1, nshell(iset)
379 lshell = l(ishell, iset)
380 DO iso = 1, nso(lshell)
381 WRITE (unit=unit_mat, fmt=fmtstr3) &
382 "WS|", irow, iatom, adjustr(element_symbol), bsgf_symbol(isgf), &
383 (smatrix(irow, jcol), jcol=from, to)
384 isgf = isgf + 1
385 irow = irow + 1
386 END DO
387 END DO
388 END DO
389 ELSE IF (ASSOCIATED(dftb_parameter)) THEN
390 CALL get_dftb_atom_param(dftb_parameter, lmax=lmax)
391 isgf = 1
392 DO ishell = 1, lmax + 1
393 lshell = ishell - 1
394 DO iso = 1, nso(lshell)
395 symbol = sgf_symbol(1, lshell, -lshell + iso - 1)
396 symbol(1:2) = " "
397 WRITE (unit=unit_mat, fmt=fmtstr3) &
398 "WS|", irow, iatom, adjustr(element_symbol), symbol, &
399 (smatrix(irow, jcol), jcol=from, to)
400 isgf = isgf + 1
401 irow = irow + 1
402 END DO
403 END DO
404 ELSE
405 ! assume atom without basis set
406 END IF
407
408 END IF ! print cartesian
409
410 END DO ! iatom
411
412 END DO ! icol
413
414 WRITE (unit=unit_mat, fmt="(T2,A)") "WS|"
415
416 IF (print_cartesian) THEN
417 DEALLOCATE (cmatrix)
418 END IF
419
420 END IF ! output Wannier states in AO
421 DEALLOCATE (smatrix)
422
423 CALL cp_print_key_finished_output(unit_mat, logger, loc_print_section, &
424 "WANNIER_STATES")
425
426 CALL timestop(handle)
427 END SUBROUTINE construct_wannier_states
428
429END MODULE wannier_states
430
dgemm
static void dgemm(const char transa, const char transb, const int m, const int n, const int k, const double alpha, const double *a, const int lda, const double *b, const int ldb, const double beta, double *c, const int ldc)
Convenient wrapper to hide Fortran nature of dgemm_, swapping a and b.
Definition grid_cpu_task_list.c:206
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:87
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:82
parallel_gemm_api::parallel_gemm
Definition parallel_gemm_api.F:38
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
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::cp_dbcsr_sm_fm_multiply
subroutine, public cp_dbcsr_sm_fm_multiply(matrix, fm_in, fm_out, ncol, alpha, beta)
multiply a dbcsr with a fm matrix
Definition cp_dbcsr_operations.F:552
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_element
subroutine, public cp_fm_get_element(matrix, irow_global, icol_global, alpha, local)
returns an element of a fm this value is valid on every cpu using this call is expensive
Definition cp_fm_types.F:636
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_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_units
unit conversion facility
Definition cp_units.F:30
cp_units::cp_unit_from_cp2k
real(kind=dp) function, public cp_unit_from_cp2k(value, unit_str, defaults, power)
converts from the internal cp2k units to the given unit
Definition cp_units.F:1179
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_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
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::nco
integer, dimension(:), allocatable, public nco
Definition orbital_pointers.F:42
orbital_pointers::indco
integer, dimension(:, :), allocatable, public indco
Definition orbital_pointers.F:43
orbital_pointers::nso
integer, dimension(:), allocatable, public nso
Definition orbital_pointers.F:42
orbital_symbols
orbital_symbols
Definition orbital_symbols.F:14
orbital_symbols::cgf_symbol
character(len=12) function, public cgf_symbol(n, lxyz)
Build a Cartesian orbital symbol (orbital labels for printing).
Definition orbital_symbols.F:44
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_transformation_matrices
Calculation of the spherical harmonics and the corresponding orbital transformation matrices.
Definition orbital_transformation_matrices.F:17
orbital_transformation_matrices::orbtramat
type(orbtramat_type), dimension(:), pointer, public orbtramat
Definition orbital_transformation_matrices.F:47
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
qs_dftb_types
Definition of the DFTB parameter types.
Definition qs_dftb_types.F:12
qs_dftb_utils
Working with the DFTB parameter types.
Definition qs_dftb_utils.F:12
qs_dftb_utils::get_dftb_atom_param
subroutine, public get_dftb_atom_param(dftb_parameter, name, typ, defined, z, zeff, natorb, lmax, skself, occupation, eta, energy, cutoff, xi, di, rcdisp, dudq)
...
Definition qs_dftb_utils.F:123
qs_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
wannier_states_types
defines the type needed for computing wannier states expectations
Definition wannier_states_types.F:12
wannier_states
Routines for the calculation of wannier states.
Definition wannier_states.F:12
wannier_states::construct_wannier_states
subroutine, public construct_wannier_states(mo_localized, hks, qs_env, loc_print_section, wanniercentres, ns, states)
constructs wannier states. mo_localized should not be overwritten!
Definition wannier_states.F:91
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
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:174
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
qs_dftb_types::qs_dftb_atom_type
Definition qs_dftb_types.F:27
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
wannier_states_types::wannier_centres_type
Definition wannier_states_types.F:21