(git:e7e05ae)
qs_loc_utils.F
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1 !--------------------------------------------------------------------------------------------------!
2 ! CP2K: A general program to perform molecular dynamics simulations !
3 ! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4 ! !
5 ! SPDX-License-Identifier: GPL-2.0-or-later !
6 !--------------------------------------------------------------------------------------------------!
7 
8 ! **************************************************************************************************
9 !> \brief Some utilities for the construction of
10 !> the localization environment
11 !> \author MI (05-2005)
12 ! **************************************************************************************************
13 MODULE qs_loc_utils
14 
15  USE ai_moments, ONLY: contract_cossin,&
16  cossin
17  USE basis_set_types, ONLY: gto_basis_set_p_type,&
18  gto_basis_set_type
19  USE block_p_types, ONLY: block_p_type
20  USE cell_types, ONLY: cell_type,&
21  pbc
22  USE cp_array_utils, ONLY: cp_1d_r_p_type
23  USE cp_control_types, ONLY: dft_control_type
24  USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply
25  USE cp_files, ONLY: close_file,&
26  open_file
27  USE cp_fm_basic_linalg, ONLY: cp_fm_column_scale
28  USE cp_fm_diag, ONLY: choose_eigv_solver
29  USE cp_fm_struct, ONLY: cp_fm_struct_create,&
30  cp_fm_struct_release,&
31  cp_fm_struct_type
32  USE cp_fm_types, ONLY: &
33  cp_fm_create, cp_fm_get_info, cp_fm_get_submatrix, cp_fm_release, cp_fm_set_all, &
34  cp_fm_set_submatrix, cp_fm_to_fm, cp_fm_type, cp_fm_write_unformatted
35  USE cp_log_handling, ONLY: cp_get_default_logger,&
36  cp_logger_get_default_io_unit,&
37  cp_logger_type,&
38  cp_to_string
39  USE cp_output_handling, ONLY: cp_p_file,&
40  cp_print_key_finished_output,&
41  cp_print_key_generate_filename,&
42  cp_print_key_should_output,&
43  cp_print_key_unit_nr
44  USE dbcsr_api, ONLY: dbcsr_copy,&
45  dbcsr_get_block_p,&
46  dbcsr_p_type,&
47  dbcsr_set,&
48  dbcsr_type
49  USE distribution_1d_types, ONLY: distribution_1d_type
50  USE input_constants, ONLY: &
51  do_loc_crazy, do_loc_direct, do_loc_gapo, do_loc_jacobi, do_loc_l1_norm_sd, do_loc_none, &
52  do_loc_scdm, energy_loc_range, op_loc_berry, op_loc_boys, op_loc_pipek, state_loc_all, &
53  state_loc_list, state_loc_mixed, state_loc_none, state_loc_range
54  USE input_section_types, ONLY: section_vals_get_subs_vals,&
55  section_vals_type,&
56  section_vals_val_get
57  USE kinds, ONLY: default_path_length,&
58  default_string_length,&
59  dp
60  USE mathconstants, ONLY: twopi
61  USE memory_utilities, ONLY: reallocate
62  USE message_passing, ONLY: mp_para_env_type
63  USE orbital_pointers, ONLY: ncoset
64  USE parallel_gemm_api, ONLY: parallel_gemm
65  USE particle_types, ONLY: particle_type
66  USE qs_environment_types, ONLY: get_qs_env,&
67  qs_environment_type
68  USE qs_kind_types, ONLY: get_qs_kind,&
69  get_qs_kind_set,&
70  qs_kind_type
71  USE qs_loc_types, ONLY: get_qs_loc_env,&
72  localized_wfn_control_create,&
73  localized_wfn_control_release,&
74  localized_wfn_control_type,&
75  qs_loc_env_type,&
76  set_qs_loc_env
77  USE qs_localization_methods, ONLY: initialize_weights
78  USE qs_mo_methods, ONLY: make_mo_eig
79  USE qs_mo_types, ONLY: get_mo_set,&
80  mo_set_type
81  USE qs_neighbor_list_types, ONLY: get_iterator_info,&
82  neighbor_list_iterate,&
83  neighbor_list_iterator_create,&
84  neighbor_list_iterator_p_type,&
85  neighbor_list_iterator_release,&
86  neighbor_list_set_p_type
87  USE qs_scf_types, ONLY: ot_method_nr
88  USE scf_control_types, ONLY: scf_control_type
89 #include "./base/base_uses.f90"
90 
91  IMPLICIT NONE
92 
93  PRIVATE
94 
95 ! *** Global parameters ***
96 
97  CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_loc_utils'
98 
99 ! *** Public ***
100  PUBLIC :: qs_loc_env_init, loc_write_restart, &
101  retain_history, qs_loc_init, compute_berry_operator, &
102  set_loc_centers, set_loc_wfn_lists, qs_loc_control_init
103 
104 CONTAINS
105 
106 ! **************************************************************************************************
107 !> \brief copy old mos to new ones, allocating as necessary
108 !> \param mo_loc_history ...
109 !> \param mo_loc ...
110 ! **************************************************************************************************
111  SUBROUTINE retain_history(mo_loc_history, mo_loc)
112 
113  TYPE(cp_fm_type), DIMENSION(:), POINTER :: mo_loc_history
114  TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: mo_loc
115 
116  CHARACTER(len=*), PARAMETER :: routinen = 'retain_history'
117 
118  INTEGER :: handle, i, ncol_hist, ncol_loc
119 
120  CALL timeset(routinen, handle)
121 
122  IF (.NOT. ASSOCIATED(mo_loc_history)) THEN
123  ALLOCATE (mo_loc_history(SIZE(mo_loc)))
124  DO i = 1, SIZE(mo_loc_history)
125  CALL cp_fm_create(mo_loc_history(i), mo_loc(i)%matrix_struct)
126  END DO
127  END IF
128 
129  DO i = 1, SIZE(mo_loc_history)
130  CALL cp_fm_get_info(mo_loc_history(i), ncol_global=ncol_hist)
131  CALL cp_fm_get_info(mo_loc(i), ncol_global=ncol_loc)
132  cpassert(ncol_hist == ncol_loc)
133  CALL cp_fm_to_fm(mo_loc(i), mo_loc_history(i))
134  END DO
135 
136  CALL timestop(handle)
137 
138  END SUBROUTINE retain_history
139 
140 ! **************************************************************************************************
141 !> \brief rotate the mo_new, so that the orbitals are as similar
142 !> as possible to ones in mo_ref.
143 !> \param mo_new ...
144 !> \param mo_ref ...
145 !> \param matrix_S ...
146 ! **************************************************************************************************
147  SUBROUTINE rotate_state_to_ref(mo_new, mo_ref, matrix_S)
148 
149  TYPE(cp_fm_type), INTENT(IN) :: mo_new, mo_ref
150  TYPE(dbcsr_type), POINTER :: matrix_s
151 
152  CHARACTER(len=*), PARAMETER :: routinen = 'rotate_state_to_ref'
153 
154  INTEGER :: handle, ncol, ncol_ref, nrow
155  REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: eigenvalues
156  TYPE(cp_fm_struct_type), POINTER :: fm_struct_tmp
157  TYPE(cp_fm_type) :: o1, o2, o3, o4, smo
158 
159  CALL timeset(routinen, handle)
160 
161  CALL cp_fm_get_info(mo_new, nrow_global=nrow, ncol_global=ncol)
162  CALL cp_fm_get_info(mo_ref, ncol_global=ncol_ref)
163  cpassert(ncol == ncol_ref)
164 
165  NULLIFY (fm_struct_tmp)
166  CALL cp_fm_create(smo, mo_ref%matrix_struct)
167 
168  CALL cp_fm_struct_create(fm_struct_tmp, nrow_global=ncol, &
169  ncol_global=ncol, para_env=mo_new%matrix_struct%para_env, &
170  context=mo_new%matrix_struct%context)
171  CALL cp_fm_create(o1, fm_struct_tmp)
172  CALL cp_fm_create(o2, fm_struct_tmp)
173  CALL cp_fm_create(o3, fm_struct_tmp)
174  CALL cp_fm_create(o4, fm_struct_tmp)
175  CALL cp_fm_struct_release(fm_struct_tmp)
176 
177  ! o1 = (mo_new)^T matrix_S mo_ref
178  CALL cp_dbcsr_sm_fm_multiply(matrix_s, mo_ref, smo, ncol)
179  CALL parallel_gemm('T', 'N', ncol, ncol, nrow, 1.0_dp, mo_new, smo, 0.0_dp, o1)
180 
181  ! o2 = (o1^T o1)
182  CALL parallel_gemm('T', 'N', ncol, ncol, ncol, 1.0_dp, o1, o1, 0.0_dp, o2)
183 
184  ! o2 = (o1^T o1)^-1/2
185  ALLOCATE (eigenvalues(ncol))
186  CALL choose_eigv_solver(o2, o3, eigenvalues)
187  CALL cp_fm_to_fm(o3, o4)
188  eigenvalues(:) = 1.0_dp/sqrt(eigenvalues(:))
189  CALL cp_fm_column_scale(o4, eigenvalues)
190  CALL parallel_gemm('N', 'T', ncol, ncol, ncol, 1.0_dp, o3, o4, 0.0_dp, o2)
191 
192  ! o3 = o1 (o1^T o1)^-1/2
193  CALL parallel_gemm('N', 'N', ncol, ncol, ncol, 1.0_dp, o1, o2, 0.0_dp, o3)
194 
195  ! mo_new o1 (o1^T o1)^-1/2
196  CALL parallel_gemm('N', 'N', nrow, ncol, ncol, 1.0_dp, mo_new, o3, 0.0_dp, smo)
197  CALL cp_fm_to_fm(smo, mo_new)
198 
199  ! XXXXXXX testing
200  ! CALL parallel_gemm('N','T',ncol,ncol,ncol,1.0_dp,o3,o3,0.0_dp,o1)
201  ! WRITE(*,*) o1%local_data
202  ! CALL parallel_gemm('T','N',ncol,ncol,ncol,1.0_dp,o3,o3,0.0_dp,o1)
203  ! WRITE(*,*) o1%local_data
204 
205  CALL cp_fm_release(o1)
206  CALL cp_fm_release(o2)
207  CALL cp_fm_release(o3)
208  CALL cp_fm_release(o4)
209  CALL cp_fm_release(smo)
210 
211  CALL timestop(handle)
212 
213  END SUBROUTINE rotate_state_to_ref
214 
215 ! **************************************************************************************************
216 !> \brief allocates the data, and initializes the operators
217 !> \param qs_loc_env new environment for the localization calculations
218 !> \param localized_wfn_control variables and directives for the localization
219 !> \param qs_env the qs_env in which the qs_env lives
220 !> \param myspin ...
221 !> \param do_localize ...
222 !> \param loc_coeff ...
223 !> \param mo_loc_history ...
224 !> \par History
225 !> 04.2005 created [MI]
226 !> \author MI
227 !> \note
228 !> similar to the old one, but not quite
229 ! **************************************************************************************************
230  SUBROUTINE qs_loc_env_init(qs_loc_env, localized_wfn_control, qs_env, myspin, do_localize, &
231  loc_coeff, mo_loc_history)
232 
233  TYPE(qs_loc_env_type), POINTER :: qs_loc_env
234  TYPE(localized_wfn_control_type), POINTER :: localized_wfn_control
235  TYPE(qs_environment_type), POINTER :: qs_env
236  INTEGER, INTENT(IN), OPTIONAL :: myspin
237  LOGICAL, INTENT(IN), OPTIONAL :: do_localize
238  TYPE(cp_fm_type), DIMENSION(:), INTENT(IN), &
239  OPTIONAL :: loc_coeff
240  TYPE(cp_fm_type), DIMENSION(:), OPTIONAL, POINTER :: mo_loc_history
241 
242  CHARACTER(len=*), PARAMETER :: routinen = 'qs_loc_env_init'
243 
244  INTEGER :: dim_op, handle, i, iatom, imo, imoloc, &
245  ispin, j, l_spin, lb, nao, naosub, &
246  natoms, nmo, nmosub, nspins, s_spin, ub
247  REAL(kind=dp) :: my_occ, occ_imo
248  REAL(kind=dp), DIMENSION(:), POINTER :: occupations
249  REAL(kind=dp), DIMENSION(:, :), POINTER :: vecbuffer
250  TYPE(cell_type), POINTER :: cell
251  TYPE(cp_fm_struct_type), POINTER :: tmp_fm_struct
252  TYPE(cp_fm_type), DIMENSION(:), POINTER :: moloc_coeff
253  TYPE(cp_fm_type), POINTER :: mat_ptr, mo_coeff
254  TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
255  TYPE(distribution_1d_type), POINTER :: local_molecules
256  TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
257  TYPE(mp_para_env_type), POINTER :: para_env
258  TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
259 
260  CALL timeset(routinen, handle)
261 
262  NULLIFY (mos, matrix_s, moloc_coeff, particle_set, para_env, cell, local_molecules, occupations, mat_ptr)
263  IF (PRESENT(do_localize)) qs_loc_env%do_localize = do_localize
264  IF (qs_loc_env%do_localize) THEN
265  CALL get_qs_env(qs_env=qs_env, matrix_s=matrix_s, cell=cell, &
266  local_molecules=local_molecules, particle_set=particle_set, &
267  para_env=para_env, mos=mos)
268  nspins = SIZE(mos, 1)
269  s_spin = 1
270  l_spin = nspins
271  IF (PRESENT(myspin)) THEN
272  s_spin = myspin
273  l_spin = myspin
274  END IF
275  ALLOCATE (moloc_coeff(s_spin:l_spin))
276  DO ispin = s_spin, l_spin
277  NULLIFY (tmp_fm_struct, mo_coeff)
278  CALL get_mo_set(mos(ispin), mo_coeff=mo_coeff, nao=nao, nmo=nmo)
279  nmosub = localized_wfn_control%nloc_states(ispin)
280  CALL cp_fm_struct_create(tmp_fm_struct, nrow_global=nao, &
281  ncol_global=nmosub, para_env=para_env, context=mo_coeff%matrix_struct%context)
282  CALL cp_fm_create(moloc_coeff(ispin), tmp_fm_struct)
283 
284  CALL cp_fm_get_info(moloc_coeff(ispin), nrow_global=naosub, &
285  ncol_global=nmosub)
286  cpassert(nao == naosub)
287  IF ((localized_wfn_control%do_homo) .OR. &
288  (localized_wfn_control%set_of_states == state_loc_mixed)) THEN
289  cpassert(nmo >= nmosub)
290  ELSE
291  cpassert(nao - nmo >= nmosub)
292  END IF
293  CALL cp_fm_set_all(moloc_coeff(ispin), 0.0_dp)
294  CALL cp_fm_struct_release(tmp_fm_struct)
295  END DO ! ispin
296  ! Copy the submatrix
297 
298  IF (PRESENT(loc_coeff)) ALLOCATE (mat_ptr)
299 
300  DO ispin = s_spin, l_spin
301  CALL get_mo_set(mos(ispin), mo_coeff=mo_coeff, &
302  occupation_numbers=occupations, nao=nao, nmo=nmo)
303  lb = localized_wfn_control%lu_bound_states(1, ispin)
304  ub = localized_wfn_control%lu_bound_states(2, ispin)
305 
306  IF (PRESENT(loc_coeff)) THEN
307  mat_ptr = loc_coeff(ispin)
308  ELSE
309  mat_ptr => mo_coeff
310  END IF
311  IF ((localized_wfn_control%set_of_states == state_loc_list) .OR. &
312  (localized_wfn_control%set_of_states == state_loc_mixed)) THEN
313  ALLOCATE (vecbuffer(1, nao))
314  IF (localized_wfn_control%do_homo) THEN
315  my_occ = occupations(localized_wfn_control%loc_states(1, ispin))
316  END IF
317  nmosub = SIZE(localized_wfn_control%loc_states, 1)
318  cpassert(nmosub > 0)
319  imoloc = 0
320  DO i = lb, ub
321  ! Get the index in the subset
322  imoloc = imoloc + 1
323  ! Get the index in the full set
324  imo = localized_wfn_control%loc_states(i, ispin)
325  IF (localized_wfn_control%do_homo) THEN
326  occ_imo = occupations(imo)
327  IF (abs(occ_imo - my_occ) > localized_wfn_control%eps_occ) THEN
328  IF (localized_wfn_control%localization_method /= do_loc_none) &
329  CALL cp_abort(__location__, &
330  "States with different occupations "// &
331  "cannot be rotated together")
332  END IF
333  END IF
334  ! Take the imo vector from the full set and copy in the imoloc vector of the subset
335  CALL cp_fm_get_submatrix(mat_ptr, vecbuffer, 1, imo, &
336  nao, 1, transpose=.true.)
337  CALL cp_fm_set_submatrix(moloc_coeff(ispin), vecbuffer, 1, imoloc, &
338  nao, 1, transpose=.true.)
339  END DO
340  DEALLOCATE (vecbuffer)
341  ELSE
342  my_occ = occupations(lb)
343  occ_imo = occupations(ub)
344  IF (abs(occ_imo - my_occ) > localized_wfn_control%eps_occ) THEN
345  IF (localized_wfn_control%localization_method /= do_loc_none) &
346  CALL cp_abort(__location__, &
347  "States with different occupations "// &
348  "cannot be rotated together")
349  END IF
350  nmosub = localized_wfn_control%nloc_states(ispin)
351  CALL cp_fm_to_fm(mat_ptr, moloc_coeff(ispin), nmosub, lb, 1)
352  END IF
353 
354  ! we have the mo's to be localized now, see if we can rotate them according to the history
355  ! only do that if we have a history of course. The history is filled
356  IF (PRESENT(mo_loc_history)) THEN
357  IF (localized_wfn_control%use_history .AND. ASSOCIATED(mo_loc_history)) THEN
358  CALL rotate_state_to_ref(moloc_coeff(ispin), &
359  mo_loc_history(ispin), matrix_s(1)%matrix)
360  END IF
361  END IF
362 
363  END DO
364 
365  IF (PRESENT(loc_coeff)) DEALLOCATE (mat_ptr)
366 
367  CALL set_qs_loc_env(qs_loc_env=qs_loc_env, cell=cell, local_molecules=local_molecules, &
368  moloc_coeff=moloc_coeff, particle_set=particle_set, para_env=para_env, &
369  localized_wfn_control=localized_wfn_control)
370 
371  ! Prepare the operators
372  NULLIFY (tmp_fm_struct, mo_coeff)
373  nmosub = maxval(localized_wfn_control%nloc_states)
374  CALL get_mo_set(mos(1), mo_coeff=mo_coeff)
375  CALL cp_fm_struct_create(tmp_fm_struct, nrow_global=nmosub, &
376  ncol_global=nmosub, para_env=para_env, context=mo_coeff%matrix_struct%context)
377 
378  IF (localized_wfn_control%operator_type == op_loc_berry) THEN
379  IF (qs_loc_env%cell%orthorhombic) THEN
380  dim_op = 3
381  ELSE
382  dim_op = 6
383  END IF
384  CALL set_qs_loc_env(qs_loc_env=qs_loc_env, dim_op=dim_op)
385  ALLOCATE (qs_loc_env%op_sm_set(2, dim_op))
386  DO i = 1, dim_op
387  DO j = 1, SIZE(qs_loc_env%op_sm_set, 1)
388  NULLIFY (qs_loc_env%op_sm_set(j, i)%matrix)
389  ALLOCATE (qs_loc_env%op_sm_set(j, i)%matrix)
390  CALL dbcsr_copy(qs_loc_env%op_sm_set(j, i)%matrix, matrix_s(1)%matrix, &
391  name="qs_loc_env%op_sm_"//trim(adjustl(cp_to_string(j)))//"-"//trim(adjustl(cp_to_string(i))))
392  CALL dbcsr_set(qs_loc_env%op_sm_set(j, i)%matrix, 0.0_dp)
393  END DO
394  END DO
395 
396  ELSEIF (localized_wfn_control%operator_type == op_loc_pipek) THEN
397  natoms = SIZE(qs_loc_env%particle_set, 1)
398  ALLOCATE (qs_loc_env%op_fm_set(natoms, 1))
399  CALL set_qs_loc_env(qs_loc_env=qs_loc_env, dim_op=natoms)
400  DO ispin = 1, SIZE(qs_loc_env%op_fm_set, 2)
401  CALL get_mo_set(mos(ispin), nmo=nmo)
402  DO iatom = 1, natoms
403  CALL cp_fm_create(qs_loc_env%op_fm_set(iatom, ispin), tmp_fm_struct)
404 
405  CALL cp_fm_get_info(qs_loc_env%op_fm_set(iatom, ispin), nrow_global=nmosub)
406  cpassert(nmo >= nmosub)
407  CALL cp_fm_set_all(qs_loc_env%op_fm_set(iatom, ispin), 0.0_dp)
408  END DO ! iatom
409  END DO ! ispin
410  ELSE
411  cpabort("Type of operator not implemented")
412  END IF
413  CALL cp_fm_struct_release(tmp_fm_struct)
414 
415  IF (localized_wfn_control%operator_type == op_loc_berry) THEN
416 
417  CALL initialize_weights(qs_loc_env%cell, qs_loc_env%weights)
418 
419  CALL get_berry_operator(qs_loc_env, qs_env)
420 
421  ELSEIF (localized_wfn_control%operator_type == op_loc_pipek) THEN
422 
423  !! here we don't have to do anything
424  !! CALL get_pipek_mezey_operator ( qs_loc_env, qs_env )
425 
426  END IF
427 
428  qs_loc_env%molecular_states = .false.
429  qs_loc_env%wannier_states = .false.
430  END IF
431  CALL timestop(handle)
432 
433  END SUBROUTINE qs_loc_env_init
434 
435 ! **************************************************************************************************
436 !> \brief A wrapper to compute the Berry operator for periodic systems
437 !> \param qs_loc_env new environment for the localization calculations
438 !> \param qs_env the qs_env in which the qs_env lives
439 !> \par History
440 !> 04.2005 created [MI]
441 !> 04.2018 modified [RZK, ZL]
442 !> \author MI
443 ! **************************************************************************************************
444  SUBROUTINE get_berry_operator(qs_loc_env, qs_env)
445  TYPE(qs_loc_env_type), POINTER :: qs_loc_env
446  TYPE(qs_environment_type), POINTER :: qs_env
447 
448  CHARACTER(len=*), PARAMETER :: routinen = 'get_berry_operator'
449 
450  INTEGER :: dim_op, handle
451  TYPE(cell_type), POINTER :: cell
452  TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: op_sm_set
453 
454  CALL timeset(routinen, handle)
455 
456  NULLIFY (cell, op_sm_set)
457  CALL get_qs_loc_env(qs_loc_env=qs_loc_env, op_sm_set=op_sm_set, &
458  cell=cell, dim_op=dim_op)
459  CALL compute_berry_operator(qs_env, cell, op_sm_set, dim_op)
460 
461  CALL timestop(handle)
462  END SUBROUTINE get_berry_operator
463 
464 ! **************************************************************************************************
465 !> \brief Computes the Berry operator for periodic systems
466 !> used to define the spread of the MOS
467 !> Here the matrix elements of the type <mu|cos(kr)|nu> and <mu|sin(kr)|nu>
468 !> are computed, where mu and nu are the contracted basis functions.
469 !> Namely the Berry operator is exp(ikr)
470 !> k is defined somewhere
471 !> the pair lists are exploited and sparse matrixes are constructed
472 !> \param qs_env the qs_env in which the qs_env lives
473 !> \param cell ...
474 !> \param op_sm_set ...
475 !> \param dim_op ...
476 !> \par History
477 !> 04.2005 created [MI]
478 !> 04.2018 wrapped old code [RZK, ZL]
479 !> \author MI
480 !> \note
481 !> The intgrals are computed analytically using the primitives GTO
482 !> The contraction is performed block-wise
483 ! **************************************************************************************************
484  SUBROUTINE compute_berry_operator(qs_env, cell, op_sm_set, dim_op)
485  TYPE(qs_environment_type), POINTER :: qs_env
486  TYPE(cell_type), POINTER :: cell
487  TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: op_sm_set
488  INTEGER :: dim_op
489 
490  CHARACTER(len=*), PARAMETER :: routinen = 'compute_berry_operator'
491 
492  INTEGER :: handle, i, iatom, icol, ikind, inode, irow, iset, jatom, jkind, jset, last_jatom, &
493  ldab, ldsa, ldsb, ldwork, maxl, ncoa, ncob, nkind, nrow, nseta, nsetb, sgfa, sgfb
494  INTEGER, DIMENSION(3) :: perd0
495  INTEGER, DIMENSION(:), POINTER :: la_max, la_min, lb_max, lb_min, npgfa, &
496  npgfb, nsgfa, nsgfb
497  INTEGER, DIMENSION(:, :), POINTER :: first_sgfa, first_sgfb
498  LOGICAL :: found, new_atom_b
499  REAL(kind=dp) :: dab, kvec(3), rab2, vector_k(3, 6)
500  REAL(kind=dp), DIMENSION(3) :: ra, rab, rb
501  REAL(kind=dp), DIMENSION(:), POINTER :: set_radius_a, set_radius_b
502  REAL(kind=dp), DIMENSION(:, :), POINTER :: cosab, rpgfa, rpgfb, sinab, sphi_a, &
503  sphi_b, work, zeta, zetb
504  TYPE(block_p_type), DIMENSION(:), POINTER :: op_cos, op_sin
505  TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list
506  TYPE(gto_basis_set_type), POINTER :: basis_set_a, basis_set_b
507  TYPE(neighbor_list_iterator_p_type), &
508  DIMENSION(:), POINTER :: nl_iterator
509  TYPE(neighbor_list_set_p_type), DIMENSION(:), &
510  POINTER :: sab_orb
511  TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
512  TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
513  TYPE(qs_kind_type), POINTER :: qs_kind
514 
515  CALL timeset(routinen, handle)
516  NULLIFY (qs_kind, qs_kind_set)
517  NULLIFY (particle_set)
518  NULLIFY (sab_orb)
519  NULLIFY (cosab, sinab, work)
520  NULLIFY (la_max, la_min, lb_max, lb_min, npgfa, npgfb, nsgfa, nsgfb)
521  NULLIFY (set_radius_a, set_radius_b, rpgfa, rpgfb, sphi_a, sphi_b, zeta, zetb)
522 
523  CALL get_qs_env(qs_env=qs_env, qs_kind_set=qs_kind_set, &
524  particle_set=particle_set, sab_orb=sab_orb)
525 
526  nkind = SIZE(qs_kind_set)
527 
528  CALL get_qs_kind_set(qs_kind_set=qs_kind_set, &
529  maxco=ldwork, maxlgto=maxl)
530  ldab = ldwork
531  ALLOCATE (cosab(ldab, ldab))
532  cosab = 0.0_dp
533  ALLOCATE (sinab(ldab, ldab))
534  sinab = 0.0_dp
535  ALLOCATE (work(ldwork, ldwork))
536  work = 0.0_dp
537 
538  ALLOCATE (op_cos(dim_op))
539  ALLOCATE (op_sin(dim_op))
540  DO i = 1, dim_op
541  NULLIFY (op_cos(i)%block)
542  NULLIFY (op_sin(i)%block)
543  END DO
544 
545  kvec = 0.0_dp
546  vector_k = 0.0_dp
547  vector_k(:, 1) = twopi*cell%h_inv(1, :)
548  vector_k(:, 2) = twopi*cell%h_inv(2, :)
549  vector_k(:, 3) = twopi*cell%h_inv(3, :)
550  vector_k(:, 4) = twopi*(cell%h_inv(1, :) + cell%h_inv(2, :))
551  vector_k(:, 5) = twopi*(cell%h_inv(1, :) + cell%h_inv(3, :))
552  vector_k(:, 6) = twopi*(cell%h_inv(2, :) + cell%h_inv(3, :))
553 
554  ! This operator can be used only for periodic systems
555  ! If an isolated system is used the periodicity is overimposed
556  perd0(1:3) = cell%perd(1:3)
557  cell%perd(1:3) = 1
558 
559  ALLOCATE (basis_set_list(nkind))
560  DO ikind = 1, nkind
561  qs_kind => qs_kind_set(ikind)
562  CALL get_qs_kind(qs_kind=qs_kind, basis_set=basis_set_a)
563  IF (ASSOCIATED(basis_set_a)) THEN
564  basis_set_list(ikind)%gto_basis_set => basis_set_a
565  ELSE
566  NULLIFY (basis_set_list(ikind)%gto_basis_set)
567  END IF
568  END DO
569  CALL neighbor_list_iterator_create(nl_iterator, sab_orb)
570  DO WHILE (neighbor_list_iterate(nl_iterator) == 0)
571  CALL get_iterator_info(nl_iterator, ikind=ikind, jkind=jkind, inode=inode, &
572  iatom=iatom, jatom=jatom, r=rab)
573  basis_set_a => basis_set_list(ikind)%gto_basis_set
574  IF (.NOT. ASSOCIATED(basis_set_a)) cycle
575  basis_set_b => basis_set_list(jkind)%gto_basis_set
576  IF (.NOT. ASSOCIATED(basis_set_b)) cycle
577  ra = pbc(particle_set(iatom)%r, cell)
578  ! basis ikind
579  first_sgfa => basis_set_a%first_sgf
580  la_max => basis_set_a%lmax
581  la_min => basis_set_a%lmin
582  npgfa => basis_set_a%npgf
583  nseta = basis_set_a%nset
584  nsgfa => basis_set_a%nsgf_set
585  rpgfa => basis_set_a%pgf_radius
586  set_radius_a => basis_set_a%set_radius
587  sphi_a => basis_set_a%sphi
588  zeta => basis_set_a%zet
589  ! basis jkind
590  first_sgfb => basis_set_b%first_sgf
591  lb_max => basis_set_b%lmax
592  lb_min => basis_set_b%lmin
593  npgfb => basis_set_b%npgf
594  nsetb = basis_set_b%nset
595  nsgfb => basis_set_b%nsgf_set
596  rpgfb => basis_set_b%pgf_radius
597  set_radius_b => basis_set_b%set_radius
598  sphi_b => basis_set_b%sphi
599  zetb => basis_set_b%zet
600 
601  ldsa = SIZE(sphi_a, 1)
602  ldsb = SIZE(sphi_b, 1)
603  IF (inode == 1) last_jatom = 0
604 
605  rb = rab + ra
606 
607  IF (jatom /= last_jatom) THEN
608  new_atom_b = .true.
609  last_jatom = jatom
610  ELSE
611  new_atom_b = .false.
612  END IF
613 
614  IF (new_atom_b) THEN
615  IF (iatom <= jatom) THEN
616  irow = iatom
617  icol = jatom
618  ELSE
619  irow = jatom
620  icol = iatom
621  END IF
622 
623  DO i = 1, dim_op
624  NULLIFY (op_cos(i)%block)
625  CALL dbcsr_get_block_p(matrix=op_sm_set(1, i)%matrix, &
626  row=irow, col=icol, block=op_cos(i)%block, found=found)
627  NULLIFY (op_sin(i)%block)
628  CALL dbcsr_get_block_p(matrix=op_sm_set(2, i)%matrix, &
629  row=irow, col=icol, block=op_sin(i)%block, found=found)
630  END DO
631  END IF ! new_atom_b
632 
633  rab2 = rab(1)*rab(1) + rab(2)*rab(2) + rab(3)*rab(3)
634  dab = sqrt(rab2)
635 
636  nrow = 0
637  DO iset = 1, nseta
638 
639  ncoa = npgfa(iset)*ncoset(la_max(iset))
640  sgfa = first_sgfa(1, iset)
641 
642  DO jset = 1, nsetb
643 
644  ncob = npgfb(jset)*ncoset(lb_max(jset))
645  sgfb = first_sgfb(1, jset)
646 
647  IF (set_radius_a(iset) + set_radius_b(jset) >= dab) THEN
648 
649 ! *** Calculate the primitive overlap integrals ***
650  DO i = 1, dim_op
651  kvec(1:3) = vector_k(1:3, i)
652  cosab = 0.0_dp
653  sinab = 0.0_dp
654  CALL cossin(la_max(iset), npgfa(iset), zeta(:, iset), rpgfa(:, iset), &
655  la_min(iset), lb_max(jset), npgfb(jset), zetb(:, jset), &
656  rpgfb(:, jset), lb_min(jset), &
657  ra, rb, kvec, cosab, sinab)
658  CALL contract_cossin(op_cos(i)%block, op_sin(i)%block, &
659  iatom, ncoa, nsgfa(iset), sgfa, sphi_a, ldsa, &
660  jatom, ncob, nsgfb(jset), sgfb, sphi_b, ldsb, &
661  cosab, sinab, ldab, work, ldwork)
662  END DO
663 
664  END IF ! >= dab
665 
666  END DO ! jset
667 
668  nrow = nrow + ncoa
669 
670  END DO ! iset
671 
672  END DO
673  CALL neighbor_list_iterator_release(nl_iterator)
674 
675  ! Set back the correct periodicity
676  cell%perd(1:3) = perd0(1:3)
677 
678  DO i = 1, dim_op
679  NULLIFY (op_cos(i)%block)
680  NULLIFY (op_sin(i)%block)
681  END DO
682  DEALLOCATE (op_cos, op_sin)
683 
684  DEALLOCATE (cosab, sinab, work, basis_set_list)
685 
686  CALL timestop(handle)
687  END SUBROUTINE compute_berry_operator
688 
689 ! **************************************************************************************************
690 !> \brief ...
691 !> \param qs_loc_env ...
692 !> \param section ...
693 !> \param mo_array ...
694 !> \param coeff_localized ...
695 !> \param do_homo ...
696 !> \param evals ...
697 !> \param do_mixed ...
698 ! **************************************************************************************************
699  SUBROUTINE loc_write_restart(qs_loc_env, section, mo_array, coeff_localized, &
700  do_homo, evals, do_mixed)
701  TYPE(qs_loc_env_type), POINTER :: qs_loc_env
702  TYPE(section_vals_type), POINTER :: section
703  TYPE(mo_set_type), DIMENSION(:), POINTER :: mo_array
704  TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: coeff_localized
705  LOGICAL, INTENT(IN) :: do_homo
706  TYPE(cp_1d_r_p_type), DIMENSION(:), OPTIONAL, &
707  POINTER :: evals
708  LOGICAL, INTENT(IN), OPTIONAL :: do_mixed
709 
710  CHARACTER(LEN=*), PARAMETER :: routinen = 'loc_write_restart'
711 
712  CHARACTER(LEN=default_path_length) :: filename
713  CHARACTER(LEN=default_string_length) :: my_middle
714  INTEGER :: handle, ispin, max_block, nao, nloc, &
715  nmo, output_unit, rst_unit
716  LOGICAL :: my_do_mixed
717  TYPE(cp_logger_type), POINTER :: logger
718  TYPE(section_vals_type), POINTER :: print_key
719 
720  CALL timeset(routinen, handle)
721  NULLIFY (logger)
722  logger => cp_get_default_logger()
723  output_unit = cp_logger_get_default_io_unit(logger)
724 
725  IF (qs_loc_env%do_localize) THEN
726 
727  print_key => section_vals_get_subs_vals(section, "LOC_RESTART")
728  IF (btest(cp_print_key_should_output(logger%iter_info, &
729  section, "LOC_RESTART"), &
730  cp_p_file)) THEN
731 
732  ! Open file
733  rst_unit = -1
734 
735  my_do_mixed = .false.
736  IF (PRESENT(do_mixed)) my_do_mixed = do_mixed
737  IF (do_homo) THEN
738  my_middle = "LOC_HOMO"
739  ELSEIF (my_do_mixed) THEN
740  my_middle = "LOC_MIXED"
741  ELSE
742  my_middle = "LOC_LUMO"
743  END IF
744 
745  rst_unit = cp_print_key_unit_nr(logger, section, "LOC_RESTART", &
746  extension=".wfn", file_status="REPLACE", file_action="WRITE", &
747  file_form="UNFORMATTED", middle_name=trim(my_middle))
748 
749  IF (rst_unit > 0) filename = cp_print_key_generate_filename(logger, print_key, &
750  middle_name=trim(my_middle), extension=".wfn", &
751  my_local=.false.)
752 
753  IF (output_unit > 0) THEN
754  WRITE (unit=output_unit, fmt="(/,T2,A, A/)") &
755  "LOCALIZATION| Write restart file for the localized MOS : ", &
756  trim(filename)
757  END IF
758 
759  IF (rst_unit > 0) THEN
760  WRITE (rst_unit) qs_loc_env%localized_wfn_control%set_of_states
761  WRITE (rst_unit) qs_loc_env%localized_wfn_control%lu_bound_states
762  WRITE (rst_unit) qs_loc_env%localized_wfn_control%nloc_states
763  END IF
764 
765  DO ispin = 1, SIZE(coeff_localized)
766  associate(mo_coeff => coeff_localized(ispin))
767  CALL cp_fm_get_info(mo_coeff, nrow_global=nao, ncol_global=nmo, ncol_block=max_block)
768  nloc = qs_loc_env%localized_wfn_control%nloc_states(ispin)
769  IF (rst_unit > 0) THEN
770  WRITE (rst_unit) qs_loc_env%localized_wfn_control%loc_states(1:nloc, ispin)
771  IF (do_homo .OR. my_do_mixed) THEN
772  WRITE (rst_unit) nmo, &
773  mo_array(ispin)%homo, &
774  mo_array(ispin)%lfomo, &
775  mo_array(ispin)%nelectron
776  WRITE (rst_unit) mo_array(ispin)%eigenvalues(1:nmo), &
777  mo_array(ispin)%occupation_numbers(1:nmo)
778  ELSE
779  WRITE (rst_unit) nmo
780  WRITE (rst_unit) evals(ispin)%array(1:nmo)
781  END IF
782  END IF
783 
784  CALL cp_fm_write_unformatted(mo_coeff, rst_unit)
785  END associate
786 
787  END DO
788 
789  CALL cp_print_key_finished_output(rst_unit, logger, section, &
790  "LOC_RESTART")
791  END IF
792 
793  END IF
794 
795  CALL timestop(handle)
796 
797  END SUBROUTINE loc_write_restart
798 
799 ! **************************************************************************************************
800 !> \brief ...
801 !> \param qs_loc_env ...
802 !> \param mos ...
803 !> \param mos_localized ...
804 !> \param section ...
805 !> \param section2 ...
806 !> \param para_env ...
807 !> \param do_homo ...
808 !> \param restart_found ...
809 !> \param evals ...
810 !> \param do_mixed ...
811 ! **************************************************************************************************
812  SUBROUTINE loc_read_restart(qs_loc_env, mos, mos_localized, section, section2, para_env, &
813  do_homo, restart_found, evals, do_mixed)
814 
815  TYPE(qs_loc_env_type), POINTER :: qs_loc_env
816  TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
817  TYPE(cp_fm_type), DIMENSION(:), INTENT(INOUT) :: mos_localized
818  TYPE(section_vals_type), POINTER :: section, section2
819  TYPE(mp_para_env_type), POINTER :: para_env
820  LOGICAL, INTENT(IN) :: do_homo
821  LOGICAL, INTENT(INOUT) :: restart_found
822  TYPE(cp_1d_r_p_type), DIMENSION(:), OPTIONAL, &
823  POINTER :: evals
824  LOGICAL, INTENT(IN), OPTIONAL :: do_mixed
825 
826  CHARACTER(len=*), PARAMETER :: routinen = 'loc_read_restart'
827 
828  CHARACTER(LEN=25) :: fname_key
829  CHARACTER(LEN=default_path_length) :: filename
830  CHARACTER(LEN=default_string_length) :: my_middle
831  INTEGER :: handle, homo_read, i, ispin, lfomo_read, max_nloc, n_rep_val, nao, &
832  nelectron_read, nloc, nmo, nmo_read, nspin, output_unit, rst_unit
833  LOGICAL :: file_exists, my_do_mixed
834  REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: eig_read, occ_read
835  REAL(kind=dp), DIMENSION(:, :), POINTER :: vecbuffer
836  TYPE(cp_logger_type), POINTER :: logger
837  TYPE(section_vals_type), POINTER :: print_key
838 
839  CALL timeset(routinen, handle)
840 
841  logger => cp_get_default_logger()
842 
843  nspin = SIZE(mos_localized)
844  nao = mos(1)%nao
845  rst_unit = -1
846 
847  output_unit = cp_print_key_unit_nr(logger, section2, &
848  "PROGRAM_RUN_INFO", extension=".Log")
849 
850  my_do_mixed = .false.
851  IF (PRESENT(do_mixed)) my_do_mixed = do_mixed
852  IF (do_homo) THEN
853  fname_key = "LOCHOMO_RESTART_FILE_NAME"
854  ELSEIF (my_do_mixed) THEN
855  fname_key = "LOCMIXD_RESTART_FILE_NAME"
856  ELSE
857  fname_key = "LOCLUMO_RESTART_FILE_NAME"
858  IF (.NOT. PRESENT(evals)) &
859  cpabort("Missing argument to localize unoccupied states.")
860  END IF
861 
862  file_exists = .false.
863  CALL section_vals_val_get(section, fname_key, n_rep_val=n_rep_val)
864  IF (n_rep_val > 0) THEN
865  CALL section_vals_val_get(section, fname_key, c_val=filename)
866  ELSE
867 
868  print_key => section_vals_get_subs_vals(section2, "LOC_RESTART")
869  IF (do_homo) THEN
870  my_middle = "LOC_HOMO"
871  ELSEIF (my_do_mixed) THEN
872  my_middle = "LOC_MIXED"
873  ELSE
874  my_middle = "LOC_LUMO"
875  END IF
876  filename = cp_print_key_generate_filename(logger, print_key, &
877  middle_name=trim(my_middle), extension=".wfn", &
878  my_local=.false.)
879  END IF
880 
881  IF (para_env%is_source()) INQUIRE (file=filename, exist=file_exists)
882 
883  IF (file_exists) THEN
884  IF (para_env%is_source()) THEN
885  CALL open_file(file_name=filename, &
886  file_action="READ", &
887  file_form="UNFORMATTED", &
888  file_status="OLD", &
889  unit_number=rst_unit)
890 
891  READ (rst_unit) qs_loc_env%localized_wfn_control%set_of_states
892  READ (rst_unit) qs_loc_env%localized_wfn_control%lu_bound_states
893  READ (rst_unit) qs_loc_env%localized_wfn_control%nloc_states
894  END IF
895  ELSE
896  IF (output_unit > 0) WRITE (output_unit, "(/,T10,A)") &
897  "Restart file not available filename=<"//trim(filename)//'>'
898  END IF
899  CALL para_env%bcast(file_exists)
900 
901  IF (file_exists) THEN
902  restart_found = .true.
903 
904  CALL para_env%bcast(qs_loc_env%localized_wfn_control%set_of_states)
905  CALL para_env%bcast(qs_loc_env%localized_wfn_control%lu_bound_states)
906  CALL para_env%bcast(qs_loc_env%localized_wfn_control%nloc_states)
907 
908  max_nloc = maxval(qs_loc_env%localized_wfn_control%nloc_states(:))
909 
910  ALLOCATE (vecbuffer(1, nao))
911  IF (ASSOCIATED(qs_loc_env%localized_wfn_control%loc_states)) THEN
912  DEALLOCATE (qs_loc_env%localized_wfn_control%loc_states)
913  END IF
914  ALLOCATE (qs_loc_env%localized_wfn_control%loc_states(max_nloc, 2))
915  qs_loc_env%localized_wfn_control%loc_states = 0
916 
917  DO ispin = 1, nspin
918  IF (do_homo .OR. do_mixed) THEN
919  nmo = mos(ispin)%nmo
920  ELSE
921  nmo = SIZE(evals(ispin)%array, 1)
922  END IF
923  IF (para_env%is_source() .AND. (nmo > 0)) THEN
924  nloc = qs_loc_env%localized_wfn_control%nloc_states(ispin)
925  READ (rst_unit) qs_loc_env%localized_wfn_control%loc_states(1:nloc, ispin)
926  IF (do_homo .OR. do_mixed) THEN
927  READ (rst_unit) nmo_read, homo_read, lfomo_read, nelectron_read
928  ALLOCATE (eig_read(nmo_read), occ_read(nmo_read))
929  eig_read = 0.0_dp
930  occ_read = 0.0_dp
931  READ (rst_unit) eig_read(1:nmo_read), occ_read(1:nmo_read)
932  ELSE
933  READ (rst_unit) nmo_read
934  ALLOCATE (eig_read(nmo_read))
935  eig_read = 0.0_dp
936  READ (rst_unit) eig_read(1:nmo_read)
937  END IF
938  IF (nmo_read < nmo) &
939  CALL cp_warn(__location__, &
940  "The number of MOs on the restart unit is smaller than the number of "// &
941  "the allocated MOs. ")
942  IF (nmo_read > nmo) &
943  CALL cp_warn(__location__, &
944  "The number of MOs on the restart unit is greater than the number of "// &
945  "the allocated MOs. The read MO set will be truncated!")
946 
947  nmo = min(nmo, nmo_read)
948  IF (do_homo .OR. do_mixed) THEN
949  mos(ispin)%eigenvalues(1:nmo) = eig_read(1:nmo)
950  mos(ispin)%occupation_numbers(1:nmo) = occ_read(1:nmo)
951  DEALLOCATE (eig_read, occ_read)
952  ELSE
953  evals(ispin)%array(1:nmo) = eig_read(1:nmo)
954  DEALLOCATE (eig_read)
955  END IF
956 
957  END IF
958  IF (do_homo .OR. do_mixed) THEN
959  CALL para_env%bcast(mos(ispin)%eigenvalues)
960  CALL para_env%bcast(mos(ispin)%occupation_numbers)
961  ELSE
962  CALL para_env%bcast(evals(ispin)%array)
963  END IF
964 
965  DO i = 1, nmo
966  IF (para_env%is_source()) THEN
967  READ (rst_unit) vecbuffer
968  ELSE
969  vecbuffer(1, :) = 0.0_dp
970  END IF
971  CALL para_env%bcast(vecbuffer)
972  CALL cp_fm_set_submatrix(mos_localized(ispin), &
973  vecbuffer, 1, i, nao, 1, transpose=.true.)
974  END DO
975  END DO
976 
977  CALL para_env%bcast(qs_loc_env%localized_wfn_control%loc_states)
978 
979  DEALLOCATE (vecbuffer)
980 
981  END IF
982 
983  ! Close restart file
984  IF (para_env%is_source()) THEN
985  IF (file_exists) CALL close_file(unit_number=rst_unit)
986  END IF
987 
988  CALL timestop(handle)
989 
990  END SUBROUTINE loc_read_restart
991 
992 ! **************************************************************************************************
993 !> \brief initializes everything needed for localization of the HOMOs
994 !> \param qs_loc_env ...
995 !> \param loc_section ...
996 !> \param do_homo ...
997 !> \param do_mixed ...
998 !> \param do_xas ...
999 !> \param nloc_xas ...
1000 !> \param spin_xas ...
1001 !> \par History
1002 !> 2009 created
1003 ! **************************************************************************************************
1004  SUBROUTINE qs_loc_control_init(qs_loc_env, loc_section, do_homo, do_mixed, &
1005  do_xas, nloc_xas, spin_xas)
1006 
1007  TYPE(qs_loc_env_type), POINTER :: qs_loc_env
1008  TYPE(section_vals_type), POINTER :: loc_section
1009  LOGICAL, INTENT(IN) :: do_homo
1010  LOGICAL, INTENT(IN), OPTIONAL :: do_mixed, do_xas
1011  INTEGER, INTENT(IN), OPTIONAL :: nloc_xas, spin_xas
1012 
1013  LOGICAL :: my_do_mixed
1014  TYPE(localized_wfn_control_type), POINTER :: localized_wfn_control
1015 
1016  NULLIFY (localized_wfn_control)
1017 
1018  IF (PRESENT(do_mixed)) THEN
1019  my_do_mixed = do_mixed
1020  ELSE
1021  my_do_mixed = .false.
1022  END IF
1023  CALL localized_wfn_control_create(localized_wfn_control)
1024  CALL set_qs_loc_env(qs_loc_env, localized_wfn_control=localized_wfn_control)
1025  CALL localized_wfn_control_release(localized_wfn_control)
1026  CALL get_qs_loc_env(qs_loc_env, localized_wfn_control=localized_wfn_control)
1027  localized_wfn_control%do_homo = do_homo
1028  localized_wfn_control%do_mixed = my_do_mixed
1029  CALL read_loc_section(localized_wfn_control, loc_section, qs_loc_env%do_localize, &
1030  my_do_mixed, do_xas, nloc_xas, spin_xas)
1031 
1032  END SUBROUTINE qs_loc_control_init
1033 
1034 ! **************************************************************************************************
1035 !> \brief initializes everything needed for localization of the molecular orbitals
1036 !> \param qs_env ...
1037 !> \param qs_loc_env ...
1038 !> \param localize_section ...
1039 !> \param mos_localized ...
1040 !> \param do_homo ...
1041 !> \param do_mo_cubes ...
1042 !> \param mo_loc_history ...
1043 !> \param evals ...
1044 !> \param tot_zeff_corr ...
1045 !> \param do_mixed ...
1046 ! **************************************************************************************************
1047  SUBROUTINE qs_loc_init(qs_env, qs_loc_env, localize_section, mos_localized, &
1048  do_homo, do_mo_cubes, mo_loc_history, evals, &
1049  tot_zeff_corr, do_mixed)
1050 
1051  TYPE(qs_environment_type), POINTER :: qs_env
1052  TYPE(qs_loc_env_type), POINTER :: qs_loc_env
1053  TYPE(section_vals_type), POINTER :: localize_section
1054  TYPE(cp_fm_type), DIMENSION(:), INTENT(INOUT) :: mos_localized
1055  LOGICAL, OPTIONAL :: do_homo, do_mo_cubes
1056  TYPE(cp_fm_type), DIMENSION(:), OPTIONAL, POINTER :: mo_loc_history
1057  TYPE(cp_1d_r_p_type), DIMENSION(:), OPTIONAL, &
1058  POINTER :: evals
1059  REAL(kind=dp), INTENT(IN), OPTIONAL :: tot_zeff_corr
1060  LOGICAL, OPTIONAL :: do_mixed
1061 
1062  CHARACTER(len=*), PARAMETER :: routinen = 'qs_loc_init'
1063 
1064  INTEGER :: handle, homo, i, ilast_intocc, ilow, ispin, iup, n_mo(2), n_mos(2), nao, &
1065  nelectron, nextra, nmoloc(2), nocc, npocc, nspin, output_unit
1066  LOGICAL :: my_do_homo, my_do_mixed, my_do_mo_cubes, &
1067  restart_found
1068  REAL(kind=dp) :: maxocc, my_tot_zeff_corr
1069  REAL(kind=dp), DIMENSION(:), POINTER :: mo_eigenvalues, occupation
1070  TYPE(cp_fm_type), POINTER :: mo_coeff
1071  TYPE(cp_logger_type), POINTER :: logger
1072  TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_rmpv, mo_derivs
1073  TYPE(dft_control_type), POINTER :: dft_control
1074  TYPE(localized_wfn_control_type), POINTER :: localized_wfn_control
1075  TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
1076  TYPE(mp_para_env_type), POINTER :: para_env
1077  TYPE(scf_control_type), POINTER :: scf_control
1078  TYPE(section_vals_type), POINTER :: loc_print_section
1079 
1080  CALL timeset(routinen, handle)
1081 
1082  NULLIFY (mos, mo_coeff, mo_eigenvalues, occupation, ks_rmpv, mo_derivs, scf_control, para_env)
1083  CALL get_qs_env(qs_env, &
1084  mos=mos, &
1085  matrix_ks=ks_rmpv, &
1086  mo_derivs=mo_derivs, &
1087  scf_control=scf_control, &
1088  dft_control=dft_control, &
1089  para_env=para_env)
1090 
1091  loc_print_section => section_vals_get_subs_vals(localize_section, "PRINT")
1092 
1093  logger => cp_get_default_logger()
1094  output_unit = cp_logger_get_default_io_unit(logger)
1095 
1096  nspin = SIZE(mos)
1097  IF (PRESENT(do_homo)) THEN
1098  my_do_homo = do_homo
1099  ELSE
1100  my_do_homo = .true.
1101  END IF
1102  IF (PRESENT(do_mo_cubes)) THEN
1103  my_do_mo_cubes = do_mo_cubes
1104  ELSE
1105  my_do_mo_cubes = .false.
1106  END IF
1107  IF (PRESENT(do_mixed)) THEN
1108  my_do_mixed = do_mixed
1109  ELSE
1110  my_do_mixed = .false.
1111  END IF
1112  IF (PRESENT(tot_zeff_corr)) THEN
1113  my_tot_zeff_corr = tot_zeff_corr
1114  ELSE
1115  my_tot_zeff_corr = 0.0_dp
1116  END IF
1117  restart_found = .false.
1118 
1119  IF (qs_loc_env%do_localize) THEN
1120  ! Some setup for MOs to be localized
1121  CALL get_qs_loc_env(qs_loc_env, localized_wfn_control=localized_wfn_control)
1122  IF (localized_wfn_control%loc_restart) THEN
1123  IF (localized_wfn_control%nextra > 0) THEN
1124  ! currently only the occupied guess is read
1125  my_do_homo = .false.
1126  END IF
1127  CALL loc_read_restart(qs_loc_env, mos, mos_localized, localize_section, &
1128  loc_print_section, para_env, my_do_homo, restart_found, evals=evals, &
1129  do_mixed=my_do_mixed)
1130  IF (output_unit > 0) WRITE (output_unit, "(/,T2,A,A)") "LOCALIZATION| ", &
1131  " The orbitals to be localized are read from localization restart file."
1132  nmoloc = localized_wfn_control%nloc_states
1133  localized_wfn_control%nguess = nmoloc
1134  IF (localized_wfn_control%nextra > 0) THEN
1135  ! reset different variables in localized_wfn_control:
1136  ! lu_bound_states, nloc_states, loc_states
1137  localized_wfn_control%loc_restart = restart_found
1138  localized_wfn_control%set_of_states = state_loc_mixed
1139  DO ispin = 1, nspin
1140  CALL get_mo_set(mos(ispin), homo=homo, occupation_numbers=occupation, &
1141  maxocc=maxocc)
1142  nextra = localized_wfn_control%nextra
1143  nocc = homo
1144  DO i = nocc, 1, -1
1145  IF (maxocc - occupation(i) < localized_wfn_control%eps_occ) THEN
1146  ilast_intocc = i
1147  EXIT
1148  END IF
1149  END DO
1150  nocc = ilast_intocc
1151  npocc = homo - nocc
1152  nmoloc(ispin) = nocc + nextra
1153  localized_wfn_control%lu_bound_states(1, ispin) = 1
1154  localized_wfn_control%lu_bound_states(2, ispin) = nmoloc(ispin)
1155  localized_wfn_control%nloc_states(ispin) = nmoloc(ispin)
1156  END DO
1157  my_do_homo = .false.
1158  END IF
1159  END IF
1160  IF (.NOT. restart_found) THEN
1161  nmoloc = 0
1162  DO ispin = 1, nspin
1163  CALL get_mo_set(mos(ispin), nmo=n_mo(ispin), nelectron=nelectron, homo=homo, nao=nao, &
1164  mo_coeff=mo_coeff, eigenvalues=mo_eigenvalues, occupation_numbers=occupation, &
1165  maxocc=maxocc)
1166  ! Get eigenstates (only needed if not already calculated before)
1167  IF ((.NOT. my_do_mo_cubes) &
1168  ! .OR. section_get_ival(dft_section,"PRINT%MO_CUBES%NHOMO")==0)&
1169  .AND. my_do_homo .AND. qs_env%scf_env%method == ot_method_nr .AND. (.NOT. dft_control%restricted)) THEN
1170  CALL make_mo_eig(mos, nspin, ks_rmpv, scf_control, mo_derivs)
1171  END IF
1172  IF (localized_wfn_control%set_of_states == state_loc_all .AND. my_do_homo) THEN
1173  nmoloc(ispin) = nint(nelectron/occupation(1))
1174  IF (n_mo(ispin) > homo) THEN
1175  DO i = nmoloc(ispin), 1, -1
1176  IF (occupation(1) - occupation(i) < localized_wfn_control%eps_occ) THEN
1177  ilast_intocc = i
1178  EXIT
1179  END IF
1180  END DO
1181  ELSE
1182  ilast_intocc = nmoloc(ispin)
1183  END IF
1184  nmoloc(ispin) = ilast_intocc
1185  localized_wfn_control%lu_bound_states(1, ispin) = 1
1186  localized_wfn_control%lu_bound_states(2, ispin) = ilast_intocc
1187  IF (nmoloc(ispin) /= n_mo(ispin)) THEN
1188  IF (output_unit > 0) &
1189  WRITE (output_unit, "(/,T2,A,I4,A,I6,A,/,T15,A,F12.6,A,F12.6,A)") &
1190  "LOCALIZATION| Spin ", ispin, " The first ", &
1191  ilast_intocc, " occupied orbitals are localized,", " with energies from ", &
1192  mo_eigenvalues(1), " to ", mo_eigenvalues(ilast_intocc), " [a.u.]."
1193  END IF
1194  ELSE IF (localized_wfn_control%set_of_states == energy_loc_range .AND. my_do_homo) THEN
1195  ilow = 0
1196  iup = 0
1197  DO i = 1, n_mo(ispin)
1198  IF (mo_eigenvalues(i) >= localized_wfn_control%lu_ene_bound(1)) THEN
1199  ilow = i
1200  EXIT
1201  END IF
1202  END DO
1203  DO i = n_mo(ispin), 1, -1
1204  IF (mo_eigenvalues(i) <= localized_wfn_control%lu_ene_bound(2)) THEN
1205  iup = i
1206  EXIT
1207  END IF
1208  END DO
1209  localized_wfn_control%lu_bound_states(1, ispin) = ilow
1210  localized_wfn_control%lu_bound_states(2, ispin) = iup
1211  localized_wfn_control%nloc_states(ispin) = iup - ilow + 1
1212  nmoloc(ispin) = localized_wfn_control%nloc_states(ispin)
1213  IF (occupation(ilow) - occupation(iup) > localized_wfn_control%eps_occ) THEN
1214  CALL cp_abort(__location__, &
1215  "The selected energy range includes orbitals with different occupation number. "// &
1216  "The localization procedure cannot be applied.")
1217  END IF
1218  IF (output_unit > 0) WRITE (output_unit, "(/,T2,A,I4,A,I6,A)") "LOCALIZATION| Spin ", ispin, " : ", &
1219  nmoloc(ispin), " orbitals in the selected energy range are localized."
1220  ELSE IF (localized_wfn_control%set_of_states == state_loc_all .AND. (.NOT. my_do_homo)) THEN
1221  nmoloc(ispin) = n_mo(ispin) - homo
1222  localized_wfn_control%lu_bound_states(1, ispin) = homo + 1
1223  localized_wfn_control%lu_bound_states(2, ispin) = n_mo(ispin)
1224  IF (output_unit > 0) &
1225  WRITE (output_unit, "(/,T2,A,I4,A,I6,A,/,T15,A,F12.6,A,F12.6,A)") &
1226  "LOCALIZATION| Spin ", ispin, " The first ", &
1227  nmoloc(ispin), " virtual orbitals are localized,", " with energies from ", &
1228  mo_eigenvalues(homo + 1), " to ", mo_eigenvalues(n_mo(ispin)), " [a.u.]."
1229  ELSE IF (localized_wfn_control%set_of_states == state_loc_mixed) THEN
1230  nextra = localized_wfn_control%nextra
1231  nocc = homo
1232  DO i = nocc, 1, -1
1233  IF (maxocc - occupation(i) < localized_wfn_control%eps_occ) THEN
1234  ilast_intocc = i
1235  EXIT
1236  END IF
1237  END DO
1238  nocc = ilast_intocc
1239  npocc = homo - nocc
1240  nmoloc(ispin) = nocc + nextra
1241  localized_wfn_control%lu_bound_states(1, ispin) = 1
1242  localized_wfn_control%lu_bound_states(2, ispin) = nmoloc(ispin)
1243  IF (output_unit > 0) &
1244  WRITE (output_unit, "(/,T2,A,I4,A,I6,A,/,T15,A,I6,/,T15,A,I6,/,T15,A,I6,/,T15,A,F12.6,A)") &
1245  "LOCALIZATION| Spin ", ispin, " The first ", &
1246  nmoloc(ispin), " orbitals are localized.", &
1247  "Number of fully occupied MOs: ", nocc, &
1248  "Number of partially occupied MOs: ", npocc, &
1249  "Number of extra degrees of freedom: ", nextra, &
1250  "Excess charge: ", my_tot_zeff_corr, " electrons"
1251  ELSE
1252  nmoloc(ispin) = min(localized_wfn_control%nloc_states(1), n_mo(ispin))
1253  IF (output_unit > 0 .AND. my_do_homo) WRITE (output_unit, "(/,T2,A,I4,A,I6,A)") "LOCALIZATION| Spin ", ispin, &
1254  " : ", nmoloc(ispin), " occupied orbitals are localized, as given in the input list."
1255  IF (output_unit > 0 .AND. (.NOT. my_do_homo)) WRITE (output_unit, "(/,T2,A,I4,A,I6,A)") "LOCALIZATION| Spin ", &
1256  ispin, " : ", nmoloc(ispin), " unoccupied orbitals are localized, as given in the input list."
1257  IF (n_mo(ispin) > homo .AND. my_do_homo) THEN
1258  ilow = localized_wfn_control%loc_states(1, ispin)
1259  DO i = 2, nmoloc(ispin)
1260  iup = localized_wfn_control%loc_states(i, ispin)
1261  IF (abs(occupation(ilow) - occupation(iup)) > localized_wfn_control%eps_occ) THEN
1262  ! write warning
1263  CALL cp_warn(__location__, &
1264  "User requested the calculation of localized wavefunction from a subset of MOs, "// &
1265  "including MOs with different occupations. Check the selected subset, "// &
1266  "the electronic density is not invariant with "// &
1267  "respect to rotations among orbitals with different occupation numbers!")
1268  END IF
1269  END DO
1270  END IF
1271  END IF
1272  END DO ! ispin
1273  n_mos(:) = nao - n_mo(:)
1274  IF (my_do_homo .OR. my_do_mixed) n_mos = n_mo
1275  CALL set_loc_wfn_lists(localized_wfn_control, nmoloc, n_mos, nspin)
1276  END IF
1277  CALL set_loc_centers(localized_wfn_control, nmoloc, nspin)
1278  IF (my_do_homo .OR. my_do_mixed) THEN
1279  CALL qs_loc_env_init(qs_loc_env, localized_wfn_control, qs_env, &
1280  loc_coeff=mos_localized, mo_loc_history=mo_loc_history)
1281  END IF
1282  ELSE
1283  ! Let's inform in case the section is not present in the input
1284  CALL cp_warn(__location__, &
1285  "User requested the calculation of the localized wavefunction but the section "// &
1286  "LOCALIZE was not specified. Localization will not be performed!")
1287  END IF
1288 
1289  CALL timestop(handle)
1290 
1291  END SUBROUTINE qs_loc_init
1292 
1293 ! **************************************************************************************************
1294 !> \brief read the controlparameter from input, using the new input scheme
1295 !> \param localized_wfn_control ...
1296 !> \param loc_section ...
1297 !> \param localize ...
1298 !> \param do_mixed ...
1299 !> \param do_xas ...
1300 !> \param nloc_xas ...
1301 !> \param spin_channel_xas ...
1302 !> \par History
1303 !> 05.2005 created [MI]
1304 ! **************************************************************************************************
1305  SUBROUTINE read_loc_section(localized_wfn_control, loc_section, &
1306  localize, do_mixed, do_xas, nloc_xas, spin_channel_xas)
1307 
1308  TYPE(localized_wfn_control_type), POINTER :: localized_wfn_control
1309  TYPE(section_vals_type), POINTER :: loc_section
1310  LOGICAL, INTENT(OUT) :: localize
1311  LOGICAL, INTENT(IN), OPTIONAL :: do_mixed, do_xas
1312  INTEGER, INTENT(IN), OPTIONAL :: nloc_xas, spin_channel_xas
1313 
1314  INTEGER :: i, ind, ir, n_list, n_rep, n_state, &
1315  nextra, nline, other_spin, &
1316  output_unit, spin_xas
1317  INTEGER, DIMENSION(:), POINTER :: list, loc_list
1318  LOGICAL :: my_do_mixed, my_do_xas
1319  REAL(dp), POINTER :: ene(:)
1320  TYPE(cp_logger_type), POINTER :: logger
1321  TYPE(section_vals_type), POINTER :: loc_print_section
1322 
1323  my_do_xas = .false.
1324  spin_xas = 1
1325  IF (PRESENT(do_xas)) THEN
1326  my_do_xas = do_xas
1327  cpassert(PRESENT(nloc_xas))
1328  END IF
1329  IF (PRESENT(spin_channel_xas)) spin_xas = spin_channel_xas
1330  my_do_mixed = .false.
1331  IF (PRESENT(do_mixed)) THEN
1332  my_do_mixed = do_mixed
1333  END IF
1334  cpassert(ASSOCIATED(loc_section))
1335  NULLIFY (logger)
1336  logger => cp_get_default_logger()
1337 
1338  CALL section_vals_val_get(loc_section, "_SECTION_PARAMETERS_", l_val=localize)
1339  IF (localize) THEN
1340  loc_print_section => section_vals_get_subs_vals(loc_section, "PRINT")
1341  NULLIFY (list)
1342  NULLIFY (loc_list)
1343  localized_wfn_control%lu_bound_states = 0
1344  localized_wfn_control%lu_ene_bound = 0.0_dp
1345  localized_wfn_control%nloc_states = 0
1346  localized_wfn_control%set_of_states = 0
1347  localized_wfn_control%nextra = 0
1348  n_state = 0
1349 
1350  CALL section_vals_val_get(loc_section, "MAX_ITER", &
1351  i_val=localized_wfn_control%max_iter)
1352  CALL section_vals_val_get(loc_section, "MAX_CRAZY_ANGLE", &
1353  r_val=localized_wfn_control%max_crazy_angle)
1354  CALL section_vals_val_get(loc_section, "CRAZY_SCALE", &
1355  r_val=localized_wfn_control%crazy_scale)
1356  CALL section_vals_val_get(loc_section, "EPS_OCCUPATION", &
1357  r_val=localized_wfn_control%eps_occ)
1358  CALL section_vals_val_get(loc_section, "CRAZY_USE_DIAG", &
1359  l_val=localized_wfn_control%crazy_use_diag)
1360  CALL section_vals_val_get(loc_section, "OUT_ITER_EACH", &
1361  i_val=localized_wfn_control%out_each)
1362  CALL section_vals_val_get(loc_section, "EPS_LOCALIZATION", &
1363  r_val=localized_wfn_control%eps_localization)
1364  CALL section_vals_val_get(loc_section, "MIN_OR_MAX", &
1365  i_val=localized_wfn_control%min_or_max)
1366  CALL section_vals_val_get(loc_section, "JACOBI_FALLBACK", &
1367  l_val=localized_wfn_control%jacobi_fallback)
1368  CALL section_vals_val_get(loc_section, "JACOBI_REFINEMENT", &
1369  l_val=localized_wfn_control%jacobi_refinement)
1370  CALL section_vals_val_get(loc_section, "METHOD", &
1371  i_val=localized_wfn_control%localization_method)
1372  CALL section_vals_val_get(loc_section, "OPERATOR", &
1373  i_val=localized_wfn_control%operator_type)
1374  CALL section_vals_val_get(loc_section, "RESTART", &
1375  l_val=localized_wfn_control%loc_restart)
1376  CALL section_vals_val_get(loc_section, "USE_HISTORY", &
1377  l_val=localized_wfn_control%use_history)
1378  CALL section_vals_val_get(loc_section, "NEXTRA", &
1379  i_val=localized_wfn_control%nextra)
1380  CALL section_vals_val_get(loc_section, "CPO_GUESS", &
1381  i_val=localized_wfn_control%coeff_po_guess)
1382  CALL section_vals_val_get(loc_section, "CPO_GUESS_SPACE", &
1383  i_val=localized_wfn_control%coeff_po_guess_mo_space)
1384  CALL section_vals_val_get(loc_section, "CG_PO", &
1385  l_val=localized_wfn_control%do_cg_po)
1386 
1387  IF (localized_wfn_control%do_homo) THEN
1388  ! List of States HOMO
1389  CALL section_vals_val_get(loc_section, "LIST", n_rep_val=n_rep)
1390  IF (n_rep > 0) THEN
1391  n_list = 0
1392  DO ir = 1, n_rep
1393  NULLIFY (list)
1394  CALL section_vals_val_get(loc_section, "LIST", i_rep_val=ir, i_vals=list)
1395  IF (ASSOCIATED(list)) THEN
1396  CALL reallocate(loc_list, 1, n_list + SIZE(list))
1397  DO i = 1, SIZE(list)
1398  loc_list(n_list + i) = list(i)
1399  END DO ! i
1400  n_list = n_list + SIZE(list)
1401  END IF
1402  END DO ! ir
1403  IF (n_list /= 0) THEN
1404  localized_wfn_control%set_of_states = state_loc_list
1405  ALLOCATE (localized_wfn_control%loc_states(n_list, 2))
1406  localized_wfn_control%loc_states = 0
1407  localized_wfn_control%loc_states(:, 1) = loc_list(:)
1408  localized_wfn_control%loc_states(:, 2) = loc_list(:)
1409  localized_wfn_control%nloc_states(1) = n_list
1410  localized_wfn_control%nloc_states(2) = n_list
1411  IF (my_do_xas) THEN
1412  other_spin = 2
1413  IF (spin_xas == 2) other_spin = 1
1414  localized_wfn_control%nloc_states(other_spin) = 0
1415  localized_wfn_control%loc_states(:, other_spin) = 0
1416  END IF
1417  DEALLOCATE (loc_list)
1418  END IF
1419  END IF
1420 
1421  ELSE
1422  ! List of States LUMO
1423  CALL section_vals_val_get(loc_section, "LIST_UNOCCUPIED", n_rep_val=n_rep)
1424  IF (n_rep > 0) THEN
1425  n_list = 0
1426  DO ir = 1, n_rep
1427  NULLIFY (list)
1428  CALL section_vals_val_get(loc_section, "LIST_UNOCCUPIED", i_rep_val=ir, i_vals=list)
1429  IF (ASSOCIATED(list)) THEN
1430  CALL reallocate(loc_list, 1, n_list + SIZE(list))
1431  DO i = 1, SIZE(list)
1432  loc_list(n_list + i) = list(i)
1433  END DO ! i
1434  n_list = n_list + SIZE(list)
1435  END IF
1436  END DO ! ir
1437  IF (n_list /= 0) THEN
1438  localized_wfn_control%set_of_states = state_loc_list
1439  ALLOCATE (localized_wfn_control%loc_states(n_list, 2))
1440  localized_wfn_control%loc_states = 0
1441  localized_wfn_control%loc_states(:, 1) = loc_list(:)
1442  localized_wfn_control%loc_states(:, 2) = loc_list(:)
1443  localized_wfn_control%nloc_states(1) = n_list
1444  DEALLOCATE (loc_list)
1445  END IF
1446  END IF
1447  END IF
1448 
1449  IF (localized_wfn_control%set_of_states == 0) THEN
1450  CALL section_vals_val_get(loc_section, "ENERGY_RANGE", r_vals=ene)
1451  IF (ene(1) /= ene(2)) THEN
1452  localized_wfn_control%set_of_states = energy_loc_range
1453  localized_wfn_control%lu_ene_bound(1) = ene(1)
1454  localized_wfn_control%lu_ene_bound(2) = ene(2)
1455  END IF
1456  END IF
1457 
1458  ! All States or XAS specific states
1459  IF (localized_wfn_control%set_of_states == 0) THEN
1460  IF (my_do_xas) THEN
1461  localized_wfn_control%set_of_states = state_loc_range
1462  localized_wfn_control%nloc_states(:) = 0
1463  localized_wfn_control%lu_bound_states(1, :) = 0
1464  localized_wfn_control%lu_bound_states(2, :) = 0
1465  localized_wfn_control%nloc_states(spin_xas) = nloc_xas
1466  localized_wfn_control%lu_bound_states(1, spin_xas) = 1
1467  localized_wfn_control%lu_bound_states(2, spin_xas) = nloc_xas
1468  ELSE IF (my_do_mixed) THEN
1469  localized_wfn_control%set_of_states = state_loc_mixed
1470  nextra = localized_wfn_control%nextra
1471  ELSE
1472  localized_wfn_control%set_of_states = state_loc_all
1473  END IF
1474  END IF
1475 
1476  localized_wfn_control%print_centers = &
1477  btest(cp_print_key_should_output(logger%iter_info, loc_print_section, &
1478  "WANNIER_CENTERS"), cp_p_file)
1479  localized_wfn_control%print_spreads = &
1480  btest(cp_print_key_should_output(logger%iter_info, loc_print_section, &
1481  "WANNIER_SPREADS"), cp_p_file)
1482  localized_wfn_control%print_cubes = &
1483  btest(cp_print_key_should_output(logger%iter_info, loc_print_section, &
1484  "WANNIER_CUBES"), cp_p_file)
1485 
1486  output_unit = cp_print_key_unit_nr(logger, loc_print_section, "PROGRAM_RUN_INFO", &
1487  extension=".Log")
1488 
1489  IF (output_unit > 0) THEN
1490  WRITE (unit=output_unit, fmt="(/,T2,A)") &
1491  "LOCALIZE| The spread relative to a set of orbitals is computed"
1492 
1493  SELECT CASE (localized_wfn_control%set_of_states)
1494  CASE (state_loc_all)
1495  WRITE (unit=output_unit, fmt="(T2,A)") &
1496  "LOCALIZE| Orbitals to be localized: All orbitals"
1497  WRITE (unit=output_unit, fmt="(T2,A,/,T12,A,F16.8)") &
1498  "LOCALIZE| If fractional occupation, fully occupied MOs are those ", &
1499  "within occupation tolerance of ", localized_wfn_control%eps_occ
1500  CASE (state_loc_range)
1501  WRITE (unit=output_unit, fmt="(T2,A,T65,I8,A,I8)") &
1502  "LOCALIZE| Orbitals to be localized: Those with index between ", &
1503  localized_wfn_control%lu_bound_states(1, spin_xas), " and ", &
1504  localized_wfn_control%lu_bound_states(2, spin_xas)
1505  CASE (state_loc_list)
1506  WRITE (unit=output_unit, fmt="(T2,A)") &
1507  "LOCALIZE| Orbitals to be localized: Those with index in the following list"
1508  nline = localized_wfn_control%nloc_states(1)/10 + 1
1509  ind = 0
1510  DO i = 1, nline
1511  IF (ind + 10 < localized_wfn_control%nloc_states(1)) THEN
1512  WRITE (unit=output_unit, fmt="(T8,10I7)") localized_wfn_control%loc_states(ind + 1:ind + 10, 1)
1513  ind = ind + 10
1514  ELSE
1515  WRITE (unit=output_unit, fmt="(T8,10I7)") &
1516  localized_wfn_control%loc_states(ind + 1:localized_wfn_control%nloc_states(1), 1)
1517  ind = localized_wfn_control%nloc_states(1)
1518  END IF
1519  END DO
1520  CASE (energy_loc_range)
1521  WRITE (unit=output_unit, fmt="(T2,A,T65,/,f16.6,A,f16.6,A)") &
1522  "LOCALIZE| Orbitals to be localized: Those with energy in the range between ", &
1523  localized_wfn_control%lu_ene_bound(1), " and ", localized_wfn_control%lu_ene_bound(2), " a.u."
1524  CASE (state_loc_mixed)
1525  WRITE (unit=output_unit, fmt="(T2,A,I4,A)") &
1526  "LOCALIZE| Orbitals to be localized: Occupied orbitals + ", nextra, " orbitals"
1527  CASE DEFAULT
1528  WRITE (unit=output_unit, fmt="(T2,A)") &
1529  "LOCALIZE| Orbitals to be localized: None "
1530  END SELECT
1531 
1532  SELECT CASE (localized_wfn_control%operator_type)
1533  CASE (op_loc_berry)
1534  WRITE (unit=output_unit, fmt="(T2,A)") &
1535  "LOCALIZE| Spread defined by the Berry phase operator "
1536  CASE (op_loc_boys)
1537  WRITE (unit=output_unit, fmt="(T2,A)") &
1538  "LOCALIZE| Spread defined by the Boys phase operator "
1539  CASE DEFAULT
1540  WRITE (unit=output_unit, fmt="(T2,A)") &
1541  "LOCALIZE| Spread defined by the Pipek phase operator "
1542  END SELECT
1543 
1544  SELECT CASE (localized_wfn_control%localization_method)
1545  CASE (do_loc_jacobi)
1546  WRITE (unit=output_unit, fmt="(T2,A)") &
1547  "LOCALIZE| Optimal unitary transformation generated by Jacobi algorithm"
1548  CASE (do_loc_crazy)
1549  WRITE (unit=output_unit, fmt="(T2,A)") &
1550  "LOCALIZE| Optimal unitary transformation generated by Crazy angle algorithm"
1551  WRITE (unit=output_unit, fmt="(T2,A,F16.8)") &
1552  "LOCALIZE| maximum angle: ", localized_wfn_control%max_crazy_angle
1553  WRITE (unit=output_unit, fmt="(T2,A,F16.8)") &
1554  "LOCALIZE| scaling: ", localized_wfn_control%crazy_scale
1555  WRITE (unit=output_unit, fmt="(T2,A,L1)") &
1556  "LOCALIZE| use diag:", localized_wfn_control%crazy_use_diag
1557  CASE (do_loc_gapo)
1558  WRITE (unit=output_unit, fmt="(T2,A)") &
1559  "LOCALIZE| Optimal unitary transformation generated by gradient ascent algorithm "
1560  WRITE (unit=output_unit, fmt="(T2,A)") &
1561  "LOCALIZE| for partially occupied wannier functions"
1562  CASE (do_loc_direct)
1563  WRITE (unit=output_unit, fmt="(T2,A)") &
1564  "LOCALIZE| Optimal unitary transformation generated by direct algorithm"
1565  CASE (do_loc_l1_norm_sd)
1566  WRITE (unit=output_unit, fmt="(T2,A)") &
1567  "LOCALIZE| Optimal unitary transformation generated by "
1568  WRITE (unit=output_unit, fmt="(T2,A)") &
1569  "LOCALIZE| steepest descent algorithm applied on an approximate l1 norm"
1570  CASE (do_loc_none)
1571  WRITE (unit=output_unit, fmt="(T2,A)") &
1572  "LOCALIZE| No unitary transformation is applied"
1573  CASE (do_loc_scdm)
1574  WRITE (unit=output_unit, fmt="(T2,A)") &
1575  "LOCALIZE| Pivoted QR decomposition is used to transform coefficients"
1576  END SELECT
1577 
1578  END IF ! process has output_unit
1579 
1580  CALL cp_print_key_finished_output(output_unit, logger, loc_print_section, "PROGRAM_RUN_INFO")
1581 
1582  ELSE
1583  localized_wfn_control%localization_method = do_loc_none
1584  localized_wfn_control%localization_method = state_loc_none
1585  localized_wfn_control%print_centers = .false.
1586  localized_wfn_control%print_spreads = .false.
1587  localized_wfn_control%print_cubes = .false.
1588  END IF
1589 
1590  END SUBROUTINE read_loc_section
1591 
1592 ! **************************************************************************************************
1593 !> \brief create the center and spread array and the file names for the output
1594 !> \param localized_wfn_control ...
1595 !> \param nmoloc ...
1596 !> \param nspins ...
1597 !> \par History
1598 !> 04.2005 created [MI]
1599 ! **************************************************************************************************
1600  SUBROUTINE set_loc_centers(localized_wfn_control, nmoloc, nspins)
1601 
1602  TYPE(localized_wfn_control_type) :: localized_wfn_control
1603  INTEGER, DIMENSION(2), INTENT(IN) :: nmoloc
1604  INTEGER, INTENT(IN) :: nspins
1605 
1606  INTEGER :: ispin
1607 
1608  DO ispin = 1, nspins
1609  ALLOCATE (localized_wfn_control%centers_set(ispin)%array(6, nmoloc(ispin)))
1610  localized_wfn_control%centers_set(ispin)%array = 0.0_dp
1611  END DO
1612 
1613  END SUBROUTINE set_loc_centers
1614 
1615 ! **************************************************************************************************
1616 !> \brief create the lists of mos that are taken into account
1617 !> \param localized_wfn_control ...
1618 !> \param nmoloc ...
1619 !> \param nmo ...
1620 !> \param nspins ...
1621 !> \param my_spin ...
1622 !> \par History
1623 !> 04.2005 created [MI]
1624 ! **************************************************************************************************
1625  SUBROUTINE set_loc_wfn_lists(localized_wfn_control, nmoloc, nmo, nspins, my_spin)
1626 
1627  TYPE(localized_wfn_control_type) :: localized_wfn_control
1628  INTEGER, DIMENSION(2), INTENT(IN) :: nmoloc, nmo
1629  INTEGER, INTENT(IN) :: nspins
1630  INTEGER, INTENT(IN), OPTIONAL :: my_spin
1631 
1632  CHARACTER(len=*), PARAMETER :: routinen = 'set_loc_wfn_lists'
1633 
1634  INTEGER :: i, ispin, max_iloc, max_nmoloc, state
1635 
1636  CALL timeset(routinen, state)
1637 
1638  localized_wfn_control%nloc_states(1:2) = nmoloc(1:2)
1639  max_nmoloc = max(nmoloc(1), nmoloc(2))
1640 
1641  SELECT CASE (localized_wfn_control%set_of_states)
1642  CASE (state_loc_list)
1643  ! List
1644  cpassert(ASSOCIATED(localized_wfn_control%loc_states))
1645  DO ispin = 1, nspins
1646  localized_wfn_control%lu_bound_states(1, ispin) = 1
1647  localized_wfn_control%lu_bound_states(2, ispin) = nmoloc(ispin)
1648  IF (nmoloc(ispin) < 1) THEN
1649  localized_wfn_control%lu_bound_states(1, ispin) = 0
1650  localized_wfn_control%loc_states(:, ispin) = 0
1651  END IF
1652  END DO
1653  CASE (state_loc_range)
1654  ! Range
1655  ALLOCATE (localized_wfn_control%loc_states(max_nmoloc, 2))
1656  localized_wfn_control%loc_states = 0
1657  DO ispin = 1, nspins
1658  localized_wfn_control%lu_bound_states(1, ispin) = &
1659  localized_wfn_control%lu_bound_states(1, my_spin)
1660  localized_wfn_control%lu_bound_states(2, ispin) = &
1661  localized_wfn_control%lu_bound_states(1, my_spin) + nmoloc(ispin) - 1
1662  max_iloc = localized_wfn_control%lu_bound_states(2, ispin)
1663  DO i = 1, nmoloc(ispin)
1664  localized_wfn_control%loc_states(i, ispin) = localized_wfn_control%lu_bound_states(1, ispin) + i - 1
1665  END DO
1666  cpassert(max_iloc <= nmo(ispin))
1667  mark_used(nmo)
1668  END DO
1669  CASE (energy_loc_range)
1670  ! Energy
1671  ALLOCATE (localized_wfn_control%loc_states(max_nmoloc, 2))
1672  localized_wfn_control%loc_states = 0
1673  DO ispin = 1, nspins
1674  DO i = 1, nmoloc(ispin)
1675  localized_wfn_control%loc_states(i, ispin) = localized_wfn_control%lu_bound_states(1, ispin) + i - 1
1676  END DO
1677  END DO
1678  CASE (state_loc_all)
1679  ! All
1680  ALLOCATE (localized_wfn_control%loc_states(max_nmoloc, 2))
1681  localized_wfn_control%loc_states = 0
1682 
1683  IF (localized_wfn_control%lu_bound_states(1, 1) == 1) THEN
1684  DO ispin = 1, nspins
1685  localized_wfn_control%lu_bound_states(1, ispin) = 1
1686  localized_wfn_control%lu_bound_states(2, ispin) = nmoloc(ispin)
1687  IF (nmoloc(ispin) < 1) localized_wfn_control%lu_bound_states(1, ispin) = 0
1688  DO i = 1, nmoloc(ispin)
1689  localized_wfn_control%loc_states(i, ispin) = i
1690  END DO
1691  END DO
1692  ELSE
1693  DO ispin = 1, nspins
1694  IF (nmoloc(ispin) < 1) localized_wfn_control%lu_bound_states(1, ispin) = 0
1695  DO i = 1, nmoloc(ispin)
1696  localized_wfn_control%loc_states(i, ispin) = &
1697  localized_wfn_control%lu_bound_states(1, ispin) + i - 1
1698  END DO
1699  END DO
1700  END IF
1701  CASE (state_loc_mixed)
1702  ! Mixed
1703  ALLOCATE (localized_wfn_control%loc_states(max_nmoloc, 2))
1704  localized_wfn_control%loc_states = 0
1705  DO ispin = 1, nspins
1706  DO i = 1, nmoloc(ispin)
1707  localized_wfn_control%loc_states(i, ispin) = i
1708  END DO
1709  END DO
1710  END SELECT
1711 
1712  CALL timestop(state)
1713 
1714  END SUBROUTINE set_loc_wfn_lists
1715 
1716 END MODULE qs_loc_utils
1717 
pbc
subroutine pbc(r, r_pbc, s, s_pbc, a, b, c, alpha, beta, gamma, debug, info, pbc0, h, hinv)
...
Definition: dumpdcd.F:1203
ai_moments
Calculation of the moment integrals over Cartesian Gaussian-type functions.
Definition: ai_moments.F:17
ai_moments::contract_cossin
subroutine, public contract_cossin(cos_block, sin_block, iatom, ncoa, nsgfa, sgfa, sphi_a, ldsa, jatom, ncob, nsgfb, sgfb, sphi_b, ldsb, cosab, sinab, ldab, work, ldwork)
...
Definition: ai_moments.F:261
ai_moments::cossin
subroutine, public cossin(la_max_set, npgfa, zeta, rpgfa, la_min_set, lb_max, npgfb, zetb, rpgfb, lb_min, rac, rbc, kvec, cosab, sinab, dcosab, dsinab)
...
Definition: ai_moments.F:339
basis_set_types
Definition: basis_set_types.F:15
block_p_types
collect pointers to a block of reals
Definition: block_p_types.F:14
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_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_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:744
cp_files
Utility routines to open and close files. Tracking of preconnections.
Definition: cp_files.F:16
cp_files::open_file
subroutine, public open_file(file_name, file_status, file_form, file_action, file_position, file_pad, unit_number, debug, skip_get_unit_number, file_access)
Opens the requested file using a free unit number.
Definition: cp_files.F:308
cp_files::close_file
subroutine, public close_file(unit_number, file_status, keep_preconnection)
Close an open file given by its logical unit number. Optionally, keep the file and unit preconnected.
Definition: cp_files.F:119
cp_fm_basic_linalg
basic linear algebra operations for full matrices
Definition: cp_fm_basic_linalg.F:14
cp_fm_basic_linalg::cp_fm_column_scale
subroutine, public cp_fm_column_scale(matrixa, scaling)
scales column i of matrix a with scaling(i)
Definition: cp_fm_basic_linalg.F:1816
cp_fm_diag
used for collecting some of the diagonalization schemes available for cp_fm_type. cp_fm_power also mo...
Definition: cp_fm_diag.F:17
cp_fm_diag::choose_eigv_solver
subroutine, public choose_eigv_solver(matrix, eigenvectors, eigenvalues, info)
Choose the Eigensolver depending on which library is available ELPA seems to be unstable for small sy...
Definition: cp_fm_diag.F:208
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:125
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition: cp_fm_struct.F:320
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:1016
cp_fm_types::cp_fm_write_unformatted
subroutine, public cp_fm_write_unformatted(fm, unit)
...
Definition: cp_fm_types.F:2147
cp_fm_types::cp_fm_set_submatrix
subroutine, public cp_fm_set_submatrix(fm, new_values, start_row, start_col, n_rows, n_cols, alpha, beta, transpose)
sets a submatrix of a full matrix fm(start_row:start_row+n_rows,start_col:start_col+n_cols) = alpha*o...
Definition: cp_fm_types.F:768
cp_fm_types::cp_fm_set_all
subroutine, public cp_fm_set_all(matrix, alpha, beta)
set all elements of a matrix to the same value, and optionally the diagonal to a different one
Definition: cp_fm_types.F:535
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:901
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:167
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:803
cp_output_handling::cp_print_key_generate_filename
character(len=default_path_length) function, public cp_print_key_generate_filename(logger, print_key, middle_name, extension, my_local)
Utility function that returns a unit number to write the print key. Might open a file with a unique f...
Definition: cp_output_handling.F:704
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:1013
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
distribution_1d_types
stores a lists of integer that are local to a processor. The idea is that these integers represent ob...
Definition: distribution_1d_types.F:24
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition: input_constants.F:17
input_constants::op_loc_pipek
integer, parameter, public op_loc_pipek
Definition: input_constants.F:467
input_constants::do_loc_jacobi
integer, parameter, public do_loc_jacobi
Definition: input_constants.F:452
input_constants::do_loc_l1_norm_sd
integer, parameter, public do_loc_l1_norm_sd
Definition: input_constants.F:452
input_constants::state_loc_all
integer, parameter, public state_loc_all
Definition: input_constants.F:467
input_constants::do_loc_none
integer, parameter, public do_loc_none
Definition: input_constants.F:452
input_constants::do_loc_scdm
integer, parameter, public do_loc_scdm
Definition: input_constants.F:452
input_constants::energy_loc_range
integer, parameter, public energy_loc_range
Definition: input_constants.F:467
input_constants::op_loc_berry
integer, parameter, public op_loc_berry
Definition: input_constants.F:467
input_constants::do_loc_crazy
integer, parameter, public do_loc_crazy
Definition: input_constants.F:452
input_constants::state_loc_mixed
integer, parameter, public state_loc_mixed
Definition: input_constants.F:467
input_constants::do_loc_gapo
integer, parameter, public do_loc_gapo
Definition: input_constants.F:452
input_constants::op_loc_boys
integer, parameter, public op_loc_boys
Definition: input_constants.F:467
input_constants::state_loc_none
integer, parameter, public state_loc_none
Definition: input_constants.F:467
input_constants::state_loc_list
integer, parameter, public state_loc_list
Definition: input_constants.F:467
input_constants::state_loc_range
integer, parameter, public state_loc_range
Definition: input_constants.F:467
input_constants::do_loc_direct
integer, parameter, public do_loc_direct
Definition: input_constants.F:452
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:724
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:1040
kinds
Defines the basic variable types.
Definition: kinds.F:23
kinds::dp
integer, parameter, public dp
Definition: kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition: kinds.F:57
kinds::default_path_length
integer, parameter, public default_path_length
Definition: kinds.F:58
list
An array-based list which grows on demand. When the internal array is full, a new array of twice the ...
Definition: list.F:24
mathconstants
Definition of mathematical constants and functions.
Definition: mathconstants.F:16
mathconstants::twopi
real(kind=dp), parameter, public twopi
Definition: mathconstants.F:112
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::ncoset
integer, dimension(:), allocatable, public ncoset
Definition: orbital_pointers.F:42
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_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_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, 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, rhs)
Get the QUICKSTEP environment.
Definition: qs_environment_types.F:502
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, 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_r3d_rs_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_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition: qs_kind_types.F:451
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)
Get attributes of an atomic kind set.
Definition: qs_kind_types.F:864
qs_loc_types
New version of the module for the localization of the molecular orbitals This should be able to use d...
Definition: qs_loc_types.F:25
qs_loc_types::localized_wfn_control_create
subroutine, public localized_wfn_control_create(localized_wfn_control)
create the localized_wfn_control_type
Definition: qs_loc_types.F:234
qs_loc_types::localized_wfn_control_release
subroutine, public localized_wfn_control_release(localized_wfn_control)
release the localized_wfn_control_type
Definition: qs_loc_types.F:262
qs_loc_types::get_qs_loc_env
subroutine, public get_qs_loc_env(qs_loc_env, cell, local_molecules, localized_wfn_control, moloc_coeff, op_sm_set, op_fm_set, para_env, particle_set, weights, dim_op)
...
Definition: qs_loc_types.F:317
qs_loc_types::set_qs_loc_env
subroutine, public set_qs_loc_env(qs_loc_env, cell, local_molecules, localized_wfn_control, moloc_coeff, op_sm_set, op_fm_set, para_env, particle_set, weights, dim_op)
...
Definition: qs_loc_types.F:367
qs_loc_utils
Some utilities for the construction of the localization environment.
Definition: qs_loc_utils.F:13
qs_loc_utils::compute_berry_operator
subroutine, public compute_berry_operator(qs_env, cell, op_sm_set, dim_op)
Computes the Berry operator for periodic systems used to define the spread of the MOS Here the matrix...
Definition: qs_loc_utils.F:485
qs_loc_utils::set_loc_wfn_lists
subroutine, public set_loc_wfn_lists(localized_wfn_control, nmoloc, nmo, nspins, my_spin)
create the lists of mos that are taken into account
Definition: qs_loc_utils.F:1626
qs_loc_utils::loc_write_restart
subroutine, public loc_write_restart(qs_loc_env, section, mo_array, coeff_localized, do_homo, evals, do_mixed)
...
Definition: qs_loc_utils.F:701
qs_loc_utils::qs_loc_env_init
subroutine, public qs_loc_env_init(qs_loc_env, localized_wfn_control, qs_env, myspin, do_localize, loc_coeff, mo_loc_history)
allocates the data, and initializes the operators
Definition: qs_loc_utils.F:232
qs_loc_utils::set_loc_centers
subroutine, public set_loc_centers(localized_wfn_control, nmoloc, nspins)
create the center and spread array and the file names for the output
Definition: qs_loc_utils.F:1601
qs_loc_utils::qs_loc_control_init
subroutine, public qs_loc_control_init(qs_loc_env, loc_section, do_homo, do_mixed, do_xas, nloc_xas, spin_xas)
initializes everything needed for localization of the HOMOs
Definition: qs_loc_utils.F:1006
qs_loc_utils::retain_history
subroutine, public retain_history(mo_loc_history, mo_loc)
copy old mos to new ones, allocating as necessary
Definition: qs_loc_utils.F:112
qs_loc_utils::qs_loc_init
subroutine, public qs_loc_init(qs_env, qs_loc_env, localize_section, mos_localized, do_homo, do_mo_cubes, mo_loc_history, evals, tot_zeff_corr, do_mixed)
initializes everything needed for localization of the molecular orbitals
Definition: qs_loc_utils.F:1050
qs_localization_methods
Localization methods such as 2x2 Jacobi rotations Steepest Decents Conjugate Gradient.
Definition: qs_localization_methods.F:18
qs_localization_methods::initialize_weights
subroutine, public initialize_weights(cell, weights)
...
Definition: qs_localization_methods.F:260
qs_mo_methods
collects routines that perform operations directly related to MOs
Definition: qs_mo_methods.F:14
qs_mo_methods::make_mo_eig
subroutine, public make_mo_eig(mos, nspins, ks_rmpv, scf_control, mo_derivs, admm_env)
Calculate KS eigenvalues starting from OF MOS.
Definition: qs_mo_methods.F:817
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_neighbor_list_types
Define the neighbor list data types and the corresponding functionality.
Definition: qs_neighbor_list_types.F:17
qs_neighbor_list_types::neighbor_list_iterator_create
subroutine, public neighbor_list_iterator_create(iterator_set, nl, search, nthread)
Neighbor list iterator functions.
Definition: qs_neighbor_list_types.F:165
qs_neighbor_list_types::neighbor_list_iterator_release
subroutine, public neighbor_list_iterator_release(iterator_set)
...
Definition: qs_neighbor_list_types.F:251
qs_neighbor_list_types::neighbor_list_iterate
integer function, public neighbor_list_iterate(iterator_set, mepos)
...
Definition: qs_neighbor_list_types.F:351
qs_neighbor_list_types::get_iterator_info
subroutine, public get_iterator_info(iterator_set, mepos, ikind, jkind, nkind, ilist, nlist, inode, nnode, iatom, jatom, r, cell)
...
Definition: qs_neighbor_list_types.F:549
qs_scf_types
module that contains the definitions of the scf types
Definition: qs_scf_types.F:14
qs_scf_types::ot_method_nr
integer, parameter, public ot_method_nr
Definition: qs_scf_types.F:51
scf_control_types
parameters that control an scf iteration
Definition: scf_control_types.F:17