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localized_moments.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Routines for the calculation of moments from Wannier functions
10!> \author Lukas Schreder
11! **************************************************************************************************
12MODULE localized_moments
13
14 USE atomic_kind_types, ONLY: atomic_kind_type,&
15 get_atomic_kind
16 USE bibliography, ONLY: schreder2021,&
17 schreder2024_1,&
18 cite_reference
19 USE cell_types, ONLY: cell_type,&
20 pbc
21 USE cp_cfm_basic_linalg, ONLY: cp_cfm_gemm
22 USE cp_cfm_types, ONLY: cp_cfm_create,&
23 cp_cfm_get_element,&
24 cp_cfm_release,&
25 cp_cfm_type,&
26 cp_fm_to_cfm
27 USE cp_control_types, ONLY: dft_control_type
28 USE cp_dbcsr_api, ONLY: &
29 dbcsr_copy, dbcsr_create, dbcsr_get_readonly_block_p, dbcsr_init_p, &
30 dbcsr_iterator_blocks_left, dbcsr_iterator_next_block, dbcsr_iterator_readonly_start, &
31 dbcsr_iterator_stop, dbcsr_iterator_type, dbcsr_p_type, dbcsr_set, dbcsr_type, &
32 dbcsr_type_antisymmetric, dbcsr_type_symmetric
33 USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
34 USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
35 dbcsr_allocate_matrix_set,&
36 dbcsr_deallocate_matrix_set
37 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
38 cp_fm_struct_release,&
39 cp_fm_struct_type
40 USE cp_fm_types, ONLY: cp_fm_create,&
41 cp_fm_get_info,&
42 cp_fm_release,&
43 cp_fm_set_all,&
44 cp_fm_to_fm,&
45 cp_fm_type
46 USE cp_log_handling, ONLY: cp_get_default_logger,&
47 cp_logger_type
48 USE cp_output_handling, ONLY: cp_print_key_finished_output,&
49 cp_print_key_unit_nr
50 USE input_constants, ONLY: use_mom_ref_com
51 USE input_section_types, ONLY: section_vals_type
52 USE kg_environment_types, ONLY: kg_environment_type
53 USE kinds, ONLY: default_string_length,&
54 dp
55 USE message_passing, ONLY: mp_para_env_type
56 USE molecule_kind_types, ONLY: get_molecule_kind,&
57 molecule_kind_type
58 USE molecule_types, ONLY: molecule_type
59 USE moments_utils, ONLY: get_reference_point
60 USE orbital_pointers, ONLY: current_maxl,&
61 indco
62 USE particle_types, ONLY: particle_type
63 USE qs_environment_types, ONLY: get_qs_env,&
64 qs_environment_type
65 USE qs_kind_types, ONLY: get_qs_kind,&
66 qs_kind_type
67 USE qs_loc_types, ONLY: qs_loc_env_type
68 USE qs_moments, ONLY: build_local_magmom_matrix,&
69 build_local_moment_matrix,&
70 build_local_moments_der_matrix,&
71 calculate_commutator_nl_terms,&
72 print_moments,&
73 print_moments_nl,&
74 set_label
75 USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
76 USE qs_operators_ao, ONLY: build_lin_mom_matrix
77 USE qs_rho_types, ONLY: qs_rho_get,&
78 qs_rho_type
79#include "./base/base_uses.f90"
80
81 IMPLICIT NONE
82
83 PRIVATE
84
85! *** public subroutines ***
86
87 PUBLIC :: calculate_kg_moments, &
88 calculate_localized_moments
89
90! *** body ***
91
92CONTAINS
93
94! **************************************************************************************************
95!> \brief Calculates localized multipole moments per molecule in the Wannier MO basis
96!> \param qs_env ...
97!> \param qs_loc_env ...
98!> \param mo_local ...
99!> \param max_moment ...
100!> \param magnetic ...
101!> \param vel_reprs ...
102!> \param com_nl ...
103!> \param loc_print_section ...
104! **************************************************************************************************
105 SUBROUTINE calculate_localized_moments(qs_env, qs_loc_env, mo_local, max_moment, magnetic, &
106 vel_reprs, com_nl, loc_print_section)
107 TYPE(qs_environment_type), POINTER :: qs_env
108 TYPE(qs_loc_env_type), INTENT(IN) :: qs_loc_env
109 TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: mo_local
110 INTEGER, INTENT(IN) :: max_moment
111 LOGICAL, INTENT(IN) :: magnetic, vel_reprs, com_nl
112 TYPE(section_vals_type), POINTER :: loc_print_section
113
114 CHARACTER(LEN=*), PARAMETER :: routinen = 'calculate_localized_moments'
115
116 CHARACTER(LEN=8), ALLOCATABLE, DIMENSION(:) :: rlab
117 CHARACTER(LEN=default_string_length) :: mol_name
118 INTEGER :: akind, first_atom, handle, i, iatom, idir, imo_im, imo_re, imol, iounit, iproc, &
119 ispin, ix, iy, iz, l, last_atom, nao, natom, nm, nmols, nmom, ns, nspins, order, &
120 rmom_vel_size
121 INTEGER, ALLOCATABLE, DIMENSION(:) :: states
122 INTEGER, DIMENSION(2) :: nstates
123 LOGICAL :: do_rtp, floating, ghost
124 REAL(dp) :: charge, dd, im_part, re_part, zwfc
125 REAL(dp), ALLOCATABLE, DIMENSION(:) :: mmom, nlcom_rrv, nlcom_rrv_vrr, &
126 nlcom_rv, nlcom_rvr, nlcom_rxrv, &
127 qupole_der, rmom_vel
128 REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: rmom
129 REAL(dp), DIMENSION(3) :: rcc, ria
130 REAL(dp), DIMENSION(:), POINTER :: ref_point
131 TYPE(atomic_kind_type), POINTER :: atomic_kind
132 TYPE(cell_type), POINTER :: cell
133 TYPE(cp_cfm_type) :: ov_cfm, v_cfm, vov_cfm
134 TYPE(cp_fm_struct_type), POINTER :: o_struct, v_struct, vov_struct
135 TYPE(cp_fm_type) :: or_fm, vi_fm, vr_fm
136 TYPE(cp_logger_type), POINTER :: logger
137 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: magmom, matrix_s, moments, momentum
138 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: moments_der
139 TYPE(dft_control_type), POINTER :: dft_control
140 TYPE(molecule_kind_type), POINTER :: molecule_kind
141 TYPE(molecule_type), POINTER :: molecule_set(:)
142 TYPE(mp_para_env_type), POINTER :: para_env
143 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
144 POINTER :: sab_orb
145 TYPE(particle_type), POINTER :: particle_set(:)
146 TYPE(qs_kind_type), POINTER :: qs_kind_set(:)
147
148 CALL timeset(routinen, handle)
149
150 CALL cite_reference(schreder2021)
151 IF (max_moment > 1 .OR. magnetic .OR. vel_reprs .OR. com_nl) THEN
152 CALL cite_reference(schreder2024_1)
153 END IF
154
155 logger => cp_get_default_logger()
156
157 NULLIFY (cell, dft_control, matrix_s, molecule_set, qs_kind_set, sab_orb)
158 CALL get_qs_env(qs_env, &
159 cell=cell, &
160 dft_control=dft_control, &
161 matrix_s=matrix_s, &
162 molecule_set=molecule_set, &
163 qs_kind_set=qs_kind_set, &
164 sab_orb=sab_orb)
165 particle_set => qs_loc_env%particle_set
166 para_env => qs_loc_env%para_env
167
168 nspins = dft_control%nspins
169 zwfc = 3.0_dp - real(nspins, kind=dp)
170 ! mo_local is sized nspins for SCF and 2*nspins for RTP (real, imag interleaved per spin)
171 do_rtp = qs_env%run_rtp .OR. (SIZE(mo_local) == 2*nspins)
172
173 nmom = min(max_moment, current_maxl)
174 ! number of independent multipole components for orders 1..nmom
175 nm = (6 + 11*nmom + 6*nmom**2 + nmom**3)/6 - 1
176 nmols = SIZE(molecule_set)
177
178 iounit = cp_print_key_unit_nr(logger, loc_print_section, "LOCALIZED_MOMENTS", &
179 extension=".LocMom", middle_name="LOCALIZED_MOMENTS")
180
181 ALLOCATE (rmom(nm + 1, 3), rlab(nm + 1))
182 IF (magnetic) ALLOCATE (mmom(3))
183 IF (vel_reprs) THEN
184 IF (com_nl .AND. (nmom >= 2)) THEN
185 rmom_vel_size = 21
186 ELSE
187 rmom_vel_size = max(nm, 9)
188 END IF
189 ALLOCATE (rmom_vel(rmom_vel_size))
190 END IF
191
192 DO imol = 1, nmols
193 molecule_kind => molecule_set(imol)%molecule_kind
194 first_atom = molecule_set(imol)%first_atom
195 last_atom = molecule_set(imol)%last_atom
196 CALL get_molecule_kind(molecule_kind=molecule_kind, natom=natom, name=mol_name)
197 NULLIFY (ref_point)
198 CALL get_reference_point(rcc, qs_env=qs_env, reference=use_mom_ref_com, &
199 ref_point=ref_point, ifirst=first_atom, &
200 ilast=last_atom)
201
202 rmom = 0.0_dp
203 rlab = ""
204
205 NULLIFY (moments)
206 CALL dbcsr_allocate_matrix_set(moments, nm)
207 DO i = 1, nm
208 ALLOCATE (moments(i)%matrix)
209 IF (vel_reprs .AND. (nmom >= 2)) THEN
210 CALL dbcsr_create(moments(i)%matrix, template=matrix_s(1)%matrix, &
211 matrix_type=dbcsr_type_symmetric)
212 CALL cp_dbcsr_alloc_block_from_nbl(moments(i)%matrix, sab_orb)
213 ELSE
214 CALL dbcsr_copy(moments(i)%matrix, matrix_s(1)%matrix, "Moments")
215 END IF
216 CALL dbcsr_set(moments(i)%matrix, 0.0_dp)
217 END DO
218 IF (vel_reprs .AND. (nmom >= 2)) THEN
219 NULLIFY (moments_der)
220 CALL dbcsr_allocate_matrix_set(moments_der, 3, 3)
221 DO i = 1, 3
222 DO idir = 1, 3
223 CALL dbcsr_init_p(moments_der(i, idir)%matrix)
224 CALL dbcsr_create(moments_der(i, idir)%matrix, template=matrix_s(1)%matrix, &
225 matrix_type=dbcsr_type_antisymmetric)
226 CALL cp_dbcsr_alloc_block_from_nbl(moments_der(i, idir)%matrix, sab_orb)
227 CALL dbcsr_set(moments_der(i, idir)%matrix, 0.0_dp)
228 END DO
229 END DO
230 CALL build_local_moments_der_matrix(qs_env, moments_der, 1, 2, ref_point=rcc, &
231 moments=moments)
232 ELSE
233 CALL build_local_moment_matrix(qs_env, moments, nmom, ref_point=rcc)
234 END IF
235
236 IF (magnetic) THEN
237 NULLIFY (magmom)
238 CALL dbcsr_allocate_matrix_set(magmom, 3)
239 DO i = 1, 3
240 CALL dbcsr_init_p(magmom(i)%matrix)
241 CALL dbcsr_create(magmom(i)%matrix, template=matrix_s(1)%matrix, &
242 matrix_type=dbcsr_type_antisymmetric)
243 CALL cp_dbcsr_alloc_block_from_nbl(magmom(i)%matrix, sab_orb)
244 CALL dbcsr_set(magmom(i)%matrix, 0.0_dp)
245 END DO
246 CALL build_local_magmom_matrix(qs_env, magmom, nmom, ref_point=rcc)
247 mmom = 0.0_dp
248 END IF
249
250 IF (vel_reprs) THEN
251 NULLIFY (momentum)
252 CALL dbcsr_allocate_matrix_set(momentum, 3)
253 DO i = 1, 3
254 CALL dbcsr_init_p(momentum(i)%matrix)
255 CALL dbcsr_create(momentum(i)%matrix, template=matrix_s(1)%matrix, &
256 matrix_type=dbcsr_type_antisymmetric)
257 CALL cp_dbcsr_alloc_block_from_nbl(momentum(i)%matrix, sab_orb)
258 CALL dbcsr_set(momentum(i)%matrix, 0.0_dp)
259 END DO
260 CALL build_lin_mom_matrix(qs_env, momentum)
261 rmom_vel = 0.0_dp
262 END IF
263
264 CALL cp_fm_get_info(mo_local(1), nrow_global=nao)
265 CALL cp_fm_struct_create(o_struct, nrow_global=nao, ncol_global=nao, &
266 template_fmstruct=mo_local(1)%matrix_struct)
267 CALL cp_fm_create(or_fm, o_struct)
268
269 DO ispin = 1, nspins
270 IF (ASSOCIATED(molecule_set(imol)%lmi)) THEN
271 nstates(1) = molecule_set(imol)%lmi(ispin)%nstates
272 ELSE
273 nstates(1) = 0
274 END IF
275 nstates(2) = para_env%mepos
276 CALL para_env%maxloc(nstates)
277 IF (nstates(1) == 0) cycle
278 ns = nstates(1)
279 iproc = nstates(2)
280 ALLOCATE (states(ns))
281 IF (iproc == para_env%mepos) THEN
282 states(:) = molecule_set(imol)%lmi(ispin)%states(:)
283 ELSE
284 states(:) = 0
285 END IF
286 CALL para_env%bcast(states, iproc)
287
288 IF (do_rtp) THEN
289 imo_re = 2*ispin - 1
290 imo_im = 2*ispin
291 ELSE
292 imo_re = ispin
293 imo_im = 0
294 END IF
295
296 CALL cp_fm_struct_create(v_struct, nrow_global=nao, ncol_global=ns, &
297 template_fmstruct=mo_local(imo_re)%matrix_struct)
298 CALL cp_fm_struct_create(vov_struct, nrow_global=ns, ncol_global=ns, &
299 template_fmstruct=mo_local(imo_re)%matrix_struct)
300 CALL cp_fm_create(vr_fm, v_struct, name="vr")
301 CALL cp_fm_set_all(vr_fm, 0.0_dp)
302 IF (do_rtp) THEN
303 CALL cp_fm_create(vi_fm, v_struct, name="vi")
304 CALL cp_fm_set_all(vi_fm, 0.0_dp)
305 END IF
306 CALL cp_cfm_create(v_cfm, v_struct, name="v")
307 CALL cp_cfm_create(ov_cfm, v_struct, name="ov")
308 CALL cp_cfm_create(vov_cfm, vov_struct, name="vov")
309 CALL cp_fm_struct_release(v_struct)
310 CALL cp_fm_struct_release(vov_struct)
311
312 DO i = 1, ns
313 CALL cp_fm_to_fm(mo_local(imo_re), vr_fm, 1, states(i), i)
314 IF (do_rtp) THEN
315 CALL cp_fm_to_fm(mo_local(imo_im), vi_fm, 1, states(i), i)
316 END IF
317 END DO
318 IF (do_rtp) THEN
319 CALL cp_fm_to_cfm(vr_fm, vi_fm, v_cfm)
320 CALL cp_fm_release(vi_fm)
321 ELSE
322 CALL cp_fm_to_cfm(vr_fm, mtarget=v_cfm)
323 END IF
324 CALL cp_fm_release(vr_fm)
325
326 DO i = 1, nm
327 CALL trace_op_in_mo(moments(i)%matrix, or_fm, v_cfm, ov_cfm, vov_cfm, &
328 o_struct, ns, nao, re_part, im_part)
329 rmom(i + 1, 1) = rmom(i + 1, 1) + zwfc*re_part
330 END DO
331 rmom(1, 1) = rmom(1, 1) + zwfc*real(ns, kind=dp)
332
333 IF (magnetic) THEN
334 DO i = 1, 3
335 CALL trace_op_in_mo(magmom(i)%matrix, or_fm, v_cfm, ov_cfm, vov_cfm, &
336 o_struct, ns, nao, re_part, im_part)
337 mmom(i) = mmom(i) - zwfc*im_part
338 END DO
339 END IF
340
341 IF (vel_reprs) THEN
342 DO order = 1, nmom
343 SELECT CASE (order)
344 CASE (1)
345 DO i = 1, 3
346 CALL trace_op_in_mo(momentum(i)%matrix, or_fm, v_cfm, ov_cfm, vov_cfm, &
347 o_struct, ns, nao, re_part, im_part)
348 rmom_vel(i) = rmom_vel(i) - zwfc*im_part
349 END DO
350 CASE (2)
351 ALLOCATE (qupole_der(9))
352 qupole_der = 0.0_dp
353 DO i = 1, 3
354 DO idir = 1, 3
355 CALL trace_op_in_mo(moments_der(i, idir)%matrix, or_fm, v_cfm, ov_cfm, &
356 vov_cfm, o_struct, ns, nao, re_part, im_part)
357 qupole_der((i - 1)*3 + idir) = &
358 qupole_der((i - 1)*3 + idir) + zwfc*(re_part - im_part)
359 END DO
360 END DO
361 rmom_vel(4) = -2.0_dp*qupole_der(1) - rmom(1, 1)
362 rmom_vel(5) = -qupole_der(2) - qupole_der(4)
363 rmom_vel(6) = -qupole_der(3) - qupole_der(7)
364 rmom_vel(7) = -2.0_dp*qupole_der(5) - rmom(1, 1)
365 rmom_vel(8) = -qupole_der(6) - qupole_der(8)
366 rmom_vel(9) = -2.0_dp*qupole_der(9) - rmom(1, 1)
367 DEALLOCATE (qupole_der)
368 END SELECT
369 END DO
370 END IF
371
372 CALL cp_cfm_release(v_cfm)
373 CALL cp_cfm_release(ov_cfm)
374 CALL cp_cfm_release(vov_cfm)
375 DEALLOCATE (states)
376 END DO
377
378 CALL cp_fm_release(or_fm)
379 CALL cp_fm_struct_release(o_struct)
380
381 CALL para_env%sum(rmom(:, 1))
382 IF (magnetic) CALL para_env%sum(mmom)
383 IF (vel_reprs) CALL para_env%sum(rmom_vel)
384
385 DO iatom = first_atom, first_atom + natom - 1
386 ria = pbc(particle_set(iatom)%r - rcc, cell) + rcc
387 ria = ria - rcc
388 atomic_kind => particle_set(iatom)%atomic_kind
389 CALL get_atomic_kind(atomic_kind, kind_number=akind)
390 CALL get_qs_kind(qs_kind_set(akind), ghost=ghost, floating=floating, &
391 core_charge=charge)
392 IF (ghost .OR. floating) cycle
393 rmom(1, 2) = rmom(1, 2) - charge
394 DO l = 1, nm
395 ix = indco(1, l + 1)
396 iy = indco(2, l + 1)
397 iz = indco(3, l + 1)
398 dd = 1.0_dp
399 IF (ix > 0) dd = dd*ria(1)**ix
400 IF (iy > 0) dd = dd*ria(2)**iy
401 IF (iz > 0) dd = dd*ria(3)**iz
402 rmom(l + 1, 2) = rmom(l + 1, 2) - charge*dd
403 CALL set_label(rlab(l + 1), ix, iy, iz)
404 END DO
405 END DO
406 rmom(:, :) = -rmom(:, :)
407 rmom(:, 3) = rmom(:, 1) + rmom(:, 2)
408
409 IF (com_nl) THEN
410 IF ((nmom >= 1) .AND. vel_reprs) THEN
411 ALLOCATE (nlcom_rv(3))
412 nlcom_rv(:) = 0.0_dp
413 END IF
414 IF ((nmom >= 2) .AND. vel_reprs) THEN
415 ALLOCATE (nlcom_rrv(6), nlcom_rvr(6), nlcom_rrv_vrr(6))
416 nlcom_rrv(:) = 0.0_dp
417 nlcom_rvr(:) = 0.0_dp
418 nlcom_rrv_vrr(:) = 0.0_dp
419 END IF
420 IF (magnetic) THEN
421 ALLOCATE (nlcom_rxrv(3))
422 nlcom_rxrv(:) = 0.0_dp
423 END IF
424 CALL calculate_commutator_nl_terms(qs_env, nlcom_rv, nlcom_rxrv, nlcom_rrv, &
425 nlcom_rvr, nlcom_rrv_vrr, rcc)
426 END IF
427
428 IF (iounit > 0) THEN
429 WRITE (unit=iounit, fmt='(/,T3,A,I6,2X,A)') &
430 "# Molecule:", imol, trim(mol_name)
431 IF (magnetic .AND. vel_reprs) THEN
432 CALL print_moments(iounit, nmom, rmom, rlab, rcc, cell, periodic=.false., &
433 mmom=mmom, rmom_vel=rmom_vel)
434 ELSE IF (magnetic) THEN
435 CALL print_moments(iounit, nmom, rmom, rlab, rcc, cell, periodic=.false., &
436 mmom=mmom)
437 ELSE IF (vel_reprs) THEN
438 CALL print_moments(iounit, nmom, rmom, rlab, rcc, cell, periodic=.false., &
439 rmom_vel=rmom_vel)
440 ELSE
441 CALL print_moments(iounit, nmom, rmom, rlab, rcc, cell, periodic=.false.)
442 END IF
443
444 IF (com_nl) THEN
445 IF (magnetic) mmom(:) = nlcom_rxrv(:)
446 IF (vel_reprs .AND. (nmom >= 1)) rmom_vel(1:3) = nlcom_rv
447 IF (vel_reprs .AND. (nmom >= 2)) THEN
448 rmom_vel(4:9) = nlcom_rrv
449 rmom_vel(10:15) = nlcom_rvr
450 rmom_vel(16:21) = nlcom_rrv_vrr
451 END IF
452 IF (magnetic .AND. vel_reprs) THEN
453 CALL print_moments_nl(iounit, nmom, rlab, mmom=mmom, rmom_vel=rmom_vel)
454 ELSE IF (magnetic) THEN
455 CALL print_moments_nl(iounit, nmom, rlab, mmom=mmom)
456 ELSE IF (vel_reprs) THEN
457 CALL print_moments_nl(iounit, nmom, rlab, rmom_vel=rmom_vel)
458 END IF
459 END IF
460 END IF
461
462 IF (com_nl) THEN
463 IF ((nmom >= 1) .AND. vel_reprs) DEALLOCATE (nlcom_rv)
464 IF ((nmom >= 2) .AND. vel_reprs) DEALLOCATE (nlcom_rrv, nlcom_rvr, nlcom_rrv_vrr)
465 IF (magnetic) DEALLOCATE (nlcom_rxrv)
466 END IF
467 CALL dbcsr_deallocate_matrix_set(moments)
468 IF (vel_reprs .AND. (nmom >= 2)) CALL dbcsr_deallocate_matrix_set(moments_der)
469 IF (magnetic) CALL dbcsr_deallocate_matrix_set(magmom)
470 IF (vel_reprs) CALL dbcsr_deallocate_matrix_set(momentum)
471 END DO
472
473 DEALLOCATE (rmom, rlab)
474 IF (magnetic) DEALLOCATE (mmom)
475 IF (vel_reprs) DEALLOCATE (rmom_vel)
476
477 CALL cp_print_key_finished_output(iounit, logger, loc_print_section, "LOCALIZED_MOMENTS")
478
479 CALL timestop(handle)
480
481 END SUBROUTINE calculate_localized_moments
482
483! **************************************************************************************************
484!> \brief Trace a real dbcsr operator against a complex MO matrix
485!> \param op_dbcsr ...
486!> \param or_fm ...
487!> \param v_cfm ...
488!> \param ov_cfm ...
489!> \param vov_cfm ...
490!> \param o_struct ...
491!> \param ns ...
492!> \param nao ...
493!> \param re_sum ...
494!> \param im_sum ...
495! **************************************************************************************************
496 SUBROUTINE trace_op_in_mo(op_dbcsr, or_fm, v_cfm, ov_cfm, vov_cfm, o_struct, ns, nao, &
497 re_sum, im_sum)
498 TYPE(dbcsr_type), POINTER :: op_dbcsr
499 TYPE(cp_fm_type), INTENT(INOUT) :: or_fm
500 TYPE(cp_cfm_type), INTENT(IN) :: v_cfm
501 TYPE(cp_cfm_type), INTENT(INOUT) :: ov_cfm, vov_cfm
502 TYPE(cp_fm_struct_type), POINTER :: o_struct
503 INTEGER, INTENT(IN) :: ns, nao
504 REAL(dp), INTENT(OUT) :: re_sum, im_sum
505
506 COMPLEX(dp) :: di
507 INTEGER :: j
508 TYPE(cp_cfm_type) :: o_cfm
509
510 CALL copy_dbcsr_to_fm(op_dbcsr, or_fm)
511 CALL cp_cfm_create(o_cfm, o_struct)
512 CALL cp_fm_to_cfm(or_fm, mtarget=o_cfm)
513 CALL cp_cfm_gemm("N", "N", nao, ns, nao, (1._dp, 0._dp), o_cfm, v_cfm, &
514 (0._dp, 0._dp), ov_cfm)
515 CALL cp_cfm_gemm("C", "N", ns, ns, nao, (1._dp, 0._dp), v_cfm, ov_cfm, &
516 (0._dp, 0._dp), vov_cfm)
517 re_sum = 0.0_dp
518 im_sum = 0.0_dp
519 DO j = 1, ns
520 CALL cp_cfm_get_element(vov_cfm, j, j, di)
521 re_sum = re_sum + real(di, kind=dp)
522 im_sum = im_sum + aimag(di)
523 END DO
524 CALL cp_cfm_release(o_cfm)
525
526 END SUBROUTINE trace_op_in_mo
527
528! **************************************************************************************************
529!> \brief Calculates multipole moments per molecule from the Kim-Gordon AO density matrix
530!> \param qs_env ...
531!> \param unit_nr output unit (the open DFT%PRINT%MOMENTS unit from the caller)
532!> \param max_moment ...
533!> \param magnetic ...
534!> \param vel_reprs ...
535!> \param com_nl ...
536! **************************************************************************************************
537 SUBROUTINE calculate_kg_moments(qs_env, unit_nr, max_moment, magnetic, vel_reprs, com_nl)
538 TYPE(qs_environment_type), POINTER :: qs_env
539 INTEGER, INTENT(IN) :: unit_nr, max_moment
540 LOGICAL, INTENT(IN) :: magnetic, vel_reprs, com_nl
541
542 CHARACTER(LEN=*), PARAMETER :: routinen = 'calculate_kg_moments'
543
544 CHARACTER(LEN=8), ALLOCATABLE, DIMENSION(:) :: rlab
545 CHARACTER(LEN=default_string_length) :: mol_name
546 INTEGER :: akind, first_atom, handle, i, iatom, &
547 idir, imol, ispin, ix, iy, iz, jatom, &
548 l, last_atom, natom, nm, nmol, nmom, &
549 nspins, rmom_vel_size
550 INTEGER, DIMENSION(:), POINTER :: atom_to_molecule
551 LOGICAL :: do_rtp, floating, found, ghost
552 REAL(dp) :: charge, dd, factor
553 REAL(dp), ALLOCATABLE, DIMENSION(:) :: mmom, nlcom_rrv, nlcom_rrv_vrr, &
554 nlcom_rv, nlcom_rvr, nlcom_rxrv, &
555 qupole_der, rmom_vel
556 REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: rmom
557 REAL(dp), DIMENSION(3) :: rcc, ria
558 REAL(dp), DIMENSION(:), POINTER :: ref_point
559 REAL(dp), DIMENSION(:, :), POINTER :: oblock, pblock, sblock
560 TYPE(atomic_kind_type), POINTER :: atomic_kind
561 TYPE(cell_type), POINTER :: cell
562 TYPE(dbcsr_iterator_type) :: iter
563 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: magmom, matrix_s, moments, momentum, &
564 rho_ao, rho_ao_im
565 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: moments_der
566 TYPE(dft_control_type), POINTER :: dft_control
567 TYPE(kg_environment_type), POINTER :: kg_env
568 TYPE(molecule_kind_type), POINTER :: molecule_kind
569 TYPE(molecule_type), POINTER :: molecule_set(:)
570 TYPE(mp_para_env_type), POINTER :: para_env
571 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
572 POINTER :: sab_orb
573 TYPE(particle_type), POINTER :: particle_set(:)
574 TYPE(qs_kind_type), POINTER :: qs_kind_set(:)
575 TYPE(qs_rho_type), POINTER :: rho
576
577 CALL timeset(routinen, handle)
578
579 CALL cite_reference(schreder2021)
580 IF (max_moment > 1 .OR. magnetic .OR. vel_reprs .OR. com_nl) THEN
581 CALL cite_reference(schreder2024_1)
582 END IF
583
584 NULLIFY (cell, dft_control, kg_env, matrix_s, para_env, particle_set, &
585 qs_kind_set, rho, sab_orb)
586 CALL get_qs_env(qs_env, &
587 cell=cell, &
588 dft_control=dft_control, &
589 kg_env=kg_env, &
590 matrix_s=matrix_s, &
591 para_env=para_env, &
592 particle_set=particle_set, &
593 qs_kind_set=qs_kind_set, &
594 rho=rho, &
595 sab_orb=sab_orb)
596
597 cpassert(ASSOCIATED(kg_env))
598 molecule_set => kg_env%molecule_set
599 atom_to_molecule => kg_env%atom_to_molecule
600
601 nspins = dft_control%nspins
602 do_rtp = qs_env%run_rtp
603
604 nmom = min(max_moment, current_maxl)
605 nm = (6 + 11*nmom + 6*nmom**2 + nmom**3)/6 - 1
606 nmol = SIZE(molecule_set)
607
608 NULLIFY (rho_ao, rho_ao_im)
609 CALL qs_rho_get(rho, rho_ao=rho_ao)
610 IF (do_rtp) CALL qs_rho_get(rho, rho_ao_im=rho_ao_im)
611
612 ALLOCATE (rmom(nm + 1, 3), rlab(nm + 1))
613 IF (magnetic) ALLOCATE (mmom(3))
614 IF (vel_reprs) THEN
615 IF (com_nl .AND. (nmom >= 2)) THEN
616 rmom_vel_size = 21
617 ELSE
618 rmom_vel_size = max(nm, 9)
619 END IF
620 ALLOCATE (rmom_vel(rmom_vel_size))
621 END IF
622
623 DO imol = 1, nmol
624 molecule_kind => molecule_set(imol)%molecule_kind
625 first_atom = molecule_set(imol)%first_atom
626 last_atom = molecule_set(imol)%last_atom
627 CALL get_molecule_kind(molecule_kind=molecule_kind, natom=natom, name=mol_name)
628 NULLIFY (ref_point)
629 CALL get_reference_point(rcc, qs_env=qs_env, reference=use_mom_ref_com, &
630 ref_point=ref_point, ifirst=first_atom, ilast=last_atom)
631
632 rmom = 0.0_dp
633 rlab = ""
634
635 NULLIFY (moments)
636 CALL dbcsr_allocate_matrix_set(moments, nm)
637 DO i = 1, nm
638 ALLOCATE (moments(i)%matrix)
639 IF (vel_reprs .AND. (nmom >= 2)) THEN
640 CALL dbcsr_create(moments(i)%matrix, template=matrix_s(1)%matrix, &
641 matrix_type=dbcsr_type_symmetric)
642 CALL cp_dbcsr_alloc_block_from_nbl(moments(i)%matrix, sab_orb)
643 ELSE
644 CALL dbcsr_copy(moments(i)%matrix, matrix_s(1)%matrix, "Moments")
645 END IF
646 CALL dbcsr_set(moments(i)%matrix, 0.0_dp)
647 END DO
648 IF (vel_reprs .AND. (nmom >= 2)) THEN
649 NULLIFY (moments_der)
650 CALL dbcsr_allocate_matrix_set(moments_der, 3, 3)
651 DO i = 1, 3
652 DO idir = 1, 3
653 CALL dbcsr_init_p(moments_der(i, idir)%matrix)
654 CALL dbcsr_create(moments_der(i, idir)%matrix, template=matrix_s(1)%matrix, &
655 matrix_type=dbcsr_type_antisymmetric)
656 CALL cp_dbcsr_alloc_block_from_nbl(moments_der(i, idir)%matrix, sab_orb)
657 CALL dbcsr_set(moments_der(i, idir)%matrix, 0.0_dp)
658 END DO
659 END DO
660 CALL build_local_moments_der_matrix(qs_env, moments_der, 1, 2, ref_point=rcc, &
661 moments=moments)
662 ELSE
663 CALL build_local_moment_matrix(qs_env, moments, nmom, ref_point=rcc)
664 END IF
665
666 IF (magnetic) THEN
667 NULLIFY (magmom)
668 CALL dbcsr_allocate_matrix_set(magmom, 3)
669 DO i = 1, 3
670 CALL dbcsr_init_p(magmom(i)%matrix)
671 CALL dbcsr_create(magmom(i)%matrix, template=matrix_s(1)%matrix, &
672 matrix_type=dbcsr_type_antisymmetric)
673 CALL cp_dbcsr_alloc_block_from_nbl(magmom(i)%matrix, sab_orb)
674 CALL dbcsr_set(magmom(i)%matrix, 0.0_dp)
675 END DO
676 CALL build_local_magmom_matrix(qs_env, magmom, nmom, ref_point=rcc)
677 mmom = 0.0_dp
678 END IF
679
680 IF (vel_reprs) THEN
681 NULLIFY (momentum)
682 CALL dbcsr_allocate_matrix_set(momentum, 3)
683 DO i = 1, 3
684 CALL dbcsr_init_p(momentum(i)%matrix)
685 CALL dbcsr_create(momentum(i)%matrix, template=matrix_s(1)%matrix, &
686 matrix_type=dbcsr_type_antisymmetric)
687 CALL cp_dbcsr_alloc_block_from_nbl(momentum(i)%matrix, sab_orb)
688 CALL dbcsr_set(momentum(i)%matrix, 0.0_dp)
689 END DO
690 CALL build_lin_mom_matrix(qs_env, momentum)
691 rmom_vel = 0.0_dp
692 END IF
693
694 IF (vel_reprs .AND. (nmom >= 2)) THEN
695 ALLOCATE (qupole_der(9))
696 qupole_der = 0.0_dp
697 END IF
698
699 DO ispin = 1, nspins
700 CALL dbcsr_iterator_readonly_start(iter, rho_ao(ispin)%matrix)
701 DO WHILE (dbcsr_iterator_blocks_left(iter))
702 CALL dbcsr_iterator_next_block(iter, iatom, jatom, pblock)
703 IF (SIZE(pblock) == 0) cycle
704 IF (atom_to_molecule(iatom) /= imol) cycle
705 IF (atom_to_molecule(jatom) /= imol) cycle
706 factor = merge(2.0_dp, 1.0_dp, iatom /= jatom)
707 CALL dbcsr_get_readonly_block_p(matrix_s(1)%matrix, iatom, jatom, sblock, found)
708 IF (found) rmom(1, 1) = rmom(1, 1) + factor*sum(pblock*sblock)
709 DO i = 1, nm
710 CALL dbcsr_get_readonly_block_p(moments(i)%matrix, iatom, jatom, oblock, found)
711 IF (found) rmom(i + 1, 1) = rmom(i + 1, 1) + factor*sum(pblock*oblock)
712 END DO
713 END DO
714 CALL dbcsr_iterator_stop(iter)
715
716 IF (do_rtp .AND. (magnetic .OR. vel_reprs)) THEN
717 CALL dbcsr_iterator_readonly_start(iter, rho_ao_im(ispin)%matrix)
718 DO WHILE (dbcsr_iterator_blocks_left(iter))
719 CALL dbcsr_iterator_next_block(iter, iatom, jatom, pblock)
720 IF (SIZE(pblock) == 0) cycle
721 IF (atom_to_molecule(iatom) /= imol) cycle
722 IF (atom_to_molecule(jatom) /= imol) cycle
723 factor = merge(2.0_dp, 1.0_dp, iatom /= jatom)
724 IF (magnetic) THEN
725 DO i = 1, 3
726 CALL dbcsr_get_readonly_block_p(magmom(i)%matrix, iatom, jatom, oblock, found)
727 IF (found) mmom(i) = mmom(i) + factor*sum(pblock*oblock)
728 END DO
729 END IF
730 IF (vel_reprs) THEN
731 DO i = 1, 3
732 CALL dbcsr_get_readonly_block_p(momentum(i)%matrix, iatom, jatom, oblock, found)
733 IF (found) rmom_vel(i) = rmom_vel(i) + factor*sum(pblock*oblock)
734 END DO
735 IF (nmom >= 2) THEN
736 DO i = 1, 3
737 DO idir = 1, 3
738 CALL dbcsr_get_readonly_block_p(moments_der(i, idir)%matrix, &
739 iatom, jatom, oblock, found)
740 IF (found) &
741 qupole_der((i - 1)*3 + idir) = &
742 qupole_der((i - 1)*3 + idir) - factor*sum(pblock*oblock)
743 END DO
744 END DO
745 END IF
746 END IF
747 END DO
748 CALL dbcsr_iterator_stop(iter)
749 END IF
750 END DO
751
752 IF (vel_reprs .AND. (nmom >= 2)) THEN
753 rmom_vel(4) = -2.0_dp*qupole_der(1) - rmom(1, 1)
754 rmom_vel(5) = -qupole_der(2) - qupole_der(4)
755 rmom_vel(6) = -qupole_der(3) - qupole_der(7)
756 rmom_vel(7) = -2.0_dp*qupole_der(5) - rmom(1, 1)
757 rmom_vel(8) = -qupole_der(6) - qupole_der(8)
758 rmom_vel(9) = -2.0_dp*qupole_der(9) - rmom(1, 1)
759 DEALLOCATE (qupole_der)
760 END IF
761
762 CALL para_env%sum(rmom(:, 1))
763 IF (magnetic) CALL para_env%sum(mmom)
764 IF (vel_reprs) CALL para_env%sum(rmom_vel)
765
766 DO iatom = first_atom, first_atom + natom - 1
767 ria = pbc(particle_set(iatom)%r - rcc, cell) + rcc
768 ria = ria - rcc
769 atomic_kind => particle_set(iatom)%atomic_kind
770 CALL get_atomic_kind(atomic_kind, kind_number=akind)
771 CALL get_qs_kind(qs_kind_set(akind), ghost=ghost, floating=floating, &
772 core_charge=charge)
773 IF (ghost .OR. floating) cycle
774 rmom(1, 2) = rmom(1, 2) - charge
775 DO l = 1, nm
776 ix = indco(1, l + 1)
777 iy = indco(2, l + 1)
778 iz = indco(3, l + 1)
779 dd = 1.0_dp
780 IF (ix > 0) dd = dd*ria(1)**ix
781 IF (iy > 0) dd = dd*ria(2)**iy
782 IF (iz > 0) dd = dd*ria(3)**iz
783 rmom(l + 1, 2) = rmom(l + 1, 2) - charge*dd
784 CALL set_label(rlab(l + 1), ix, iy, iz)
785 END DO
786 END DO
787 rmom(:, :) = -rmom(:, :)
788 rmom(:, 3) = rmom(:, 1) + rmom(:, 2)
789
790 IF (com_nl) THEN
791 IF ((nmom >= 1) .AND. vel_reprs) THEN
792 ALLOCATE (nlcom_rv(3))
793 nlcom_rv(:) = 0.0_dp
794 END IF
795 IF ((nmom >= 2) .AND. vel_reprs) THEN
796 ALLOCATE (nlcom_rrv(6), nlcom_rvr(6), nlcom_rrv_vrr(6))
797 nlcom_rrv(:) = 0.0_dp
798 nlcom_rvr(:) = 0.0_dp
799 nlcom_rrv_vrr(:) = 0.0_dp
800 END IF
801 IF (magnetic) THEN
802 ALLOCATE (nlcom_rxrv(3))
803 nlcom_rxrv(:) = 0.0_dp
804 END IF
805 CALL calculate_commutator_nl_terms(qs_env, nlcom_rv, nlcom_rxrv, nlcom_rrv, &
806 nlcom_rvr, nlcom_rrv_vrr, rcc)
807 END IF
808
809 IF (unit_nr > 0) THEN
810 WRITE (unit=unit_nr, fmt='(/,T3,A,I6,2X,A)') &
811 "# Molecule:", imol, trim(mol_name)
812 IF (magnetic .AND. vel_reprs) THEN
813 CALL print_moments(unit_nr, nmom, rmom, rlab, rcc, cell, periodic=.false., &
814 mmom=mmom, rmom_vel=rmom_vel)
815 ELSE IF (magnetic) THEN
816 CALL print_moments(unit_nr, nmom, rmom, rlab, rcc, cell, periodic=.false., &
817 mmom=mmom)
818 ELSE IF (vel_reprs) THEN
819 CALL print_moments(unit_nr, nmom, rmom, rlab, rcc, cell, periodic=.false., &
820 rmom_vel=rmom_vel)
821 ELSE
822 CALL print_moments(unit_nr, nmom, rmom, rlab, rcc, cell, periodic=.false.)
823 END IF
824
825 IF (com_nl) THEN
826 IF (magnetic) mmom(:) = nlcom_rxrv(:)
827 IF (vel_reprs .AND. (nmom >= 1)) rmom_vel(1:3) = nlcom_rv
828 IF (vel_reprs .AND. (nmom >= 2)) THEN
829 rmom_vel(4:9) = nlcom_rrv
830 rmom_vel(10:15) = nlcom_rvr
831 rmom_vel(16:21) = nlcom_rrv_vrr
832 END IF
833 IF (magnetic .AND. vel_reprs) THEN
834 CALL print_moments_nl(unit_nr, nmom, rlab, mmom=mmom, rmom_vel=rmom_vel)
835 ELSE IF (magnetic) THEN
836 CALL print_moments_nl(unit_nr, nmom, rlab, mmom=mmom)
837 ELSE IF (vel_reprs) THEN
838 CALL print_moments_nl(unit_nr, nmom, rlab, rmom_vel=rmom_vel)
839 END IF
840 END IF
841 END IF
842
843 IF (com_nl) THEN
844 IF ((nmom >= 1) .AND. vel_reprs) DEALLOCATE (nlcom_rv)
845 IF ((nmom >= 2) .AND. vel_reprs) DEALLOCATE (nlcom_rrv, nlcom_rvr, nlcom_rrv_vrr)
846 IF (magnetic) DEALLOCATE (nlcom_rxrv)
847 END IF
848 CALL dbcsr_deallocate_matrix_set(moments)
849 IF (vel_reprs .AND. (nmom >= 2)) CALL dbcsr_deallocate_matrix_set(moments_der)
850 IF (magnetic) CALL dbcsr_deallocate_matrix_set(magmom)
851 IF (vel_reprs) CALL dbcsr_deallocate_matrix_set(momentum)
852 END DO
853
854 DEALLOCATE (rmom, rlab)
855 IF (magnetic) DEALLOCATE (mmom)
856 IF (vel_reprs) DEALLOCATE (rmom_vel)
857
858 CALL timestop(handle)
859
860 END SUBROUTINE calculate_kg_moments
861
862END MODULE localized_moments
cell_types::pbc
Definition cell_types.F:103
cp_dbcsr_api::dbcsr_create
Definition cp_dbcsr_api.F:194
cp_dbcsr_operations::dbcsr_allocate_matrix_set
Definition cp_dbcsr_operations.F:77
cp_dbcsr_operations::dbcsr_deallocate_matrix_set
Definition cp_dbcsr_operations.F:85
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:88
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:83
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
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
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:21
bibliography::schreder2024_1
integer, save, public schreder2024_1
Definition bibliography.F:36
bibliography::schreder2021
integer, save, public schreder2021
Definition bibliography.F:36
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cp_cfm_basic_linalg
Basic linear algebra operations for complex full matrices.
Definition cp_cfm_basic_linalg.F:16
cp_cfm_basic_linalg::cp_cfm_gemm
subroutine, public cp_cfm_gemm(transa, transb, m, n, k, alpha, matrix_a, matrix_b, beta, matrix_c, a_first_col, a_first_row, b_first_col, b_first_row, c_first_col, c_first_row)
Performs one of the matrix-matrix operations: matrix_c = alpha * op1( matrix_a ) * op2( matrix_b ) + ...
Definition cp_cfm_basic_linalg.F:563
cp_cfm_types
Represents a complex full matrix distributed on many processors.
Definition cp_cfm_types.F:12
cp_cfm_types::cp_cfm_get_element
subroutine, public cp_cfm_get_element(matrix, irow_global, icol_global, alpha)
Get the matrix element by its global index.
Definition cp_cfm_types.F:255
cp_cfm_types::cp_cfm_release
subroutine, public cp_cfm_release(matrix)
Releases a full matrix.
Definition cp_cfm_types.F:182
cp_cfm_types::cp_fm_to_cfm
subroutine, public cp_fm_to_cfm(msourcer, msourcei, mtarget)
Construct a complex full matrix by taking its real and imaginary parts from two separate real-value f...
Definition cp_cfm_types.F:840
cp_cfm_types::cp_cfm_create
subroutine, public cp_cfm_create(matrix, matrix_struct, name, nrow, ncol, set_zero)
Creates a new full matrix with the given structure.
Definition cp_cfm_types.F:125
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition cp_control_types.F:12
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_api::dbcsr_get_readonly_block_p
subroutine, public dbcsr_get_readonly_block_p(matrix, row, col, block, found, row_size, col_size)
Like dbcsr_get_block_p() but with matrix being INTENT(IN). When invoking this routine,...
Definition cp_dbcsr_api.F:717
cp_dbcsr_api::dbcsr_iterator_blocks_left
logical function, public dbcsr_iterator_blocks_left(iterator)
...
Definition cp_dbcsr_api.F:943
cp_dbcsr_api::dbcsr_iterator_stop
subroutine, public dbcsr_iterator_stop(iterator)
...
Definition cp_dbcsr_api.F:1049
cp_dbcsr_api::dbcsr_copy
subroutine, public dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
...
Definition cp_dbcsr_api.F:370
cp_dbcsr_api::dbcsr_init_p
subroutine, public dbcsr_init_p(matrix)
...
Definition cp_dbcsr_api.F:207
cp_dbcsr_api::dbcsr_iterator_next_block
subroutine, public dbcsr_iterator_next_block(iterator, row, column, block, block_number_argument_has_been_removed, row_size, col_size, row_offset, col_offset, transposed)
...
Definition cp_dbcsr_api.F:970
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1203
cp_dbcsr_api::dbcsr_iterator_readonly_start
subroutine, public dbcsr_iterator_readonly_start(iterator, matrix, shared, dynamic, dynamic_byrows)
Like dbcsr_iterator_start() but with matrix being INTENT(IN). When invoking this routine,...
Definition cp_dbcsr_api.F:1032
cp_dbcsr_cp2k_link
Routines that link DBCSR and CP2K concepts together.
Definition cp_dbcsr_cp2k_link.F:14
cp_dbcsr_cp2k_link::cp_dbcsr_alloc_block_from_nbl
subroutine, public cp_dbcsr_alloc_block_from_nbl(matrix, sab_orb, desymmetrize)
allocate the blocks of a dbcsr based on the neighbor list
Definition cp_dbcsr_cp2k_link.F:445
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_dbcsr_operations::copy_dbcsr_to_fm
subroutine, public copy_dbcsr_to_fm(matrix, fm)
Copy a DBCSR matrix to a BLACS matrix.
Definition cp_dbcsr_operations.F:212
cp_fm_struct
represent the structure of a full matrix
Definition cp_fm_struct.F:14
cp_fm_struct::cp_fm_struct_create
subroutine, public cp_fm_struct_create(fmstruct, para_env, context, nrow_global, ncol_global, nrow_block, ncol_block, descriptor, first_p_pos, local_leading_dimension, template_fmstruct, square_blocks, force_block)
allocates and initializes a full matrix structure
Definition cp_fm_struct.F:132
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition cp_fm_struct.F:351
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
cp_fm_types::cp_fm_get_info
subroutine, public cp_fm_get_info(matrix, name, nrow_global, ncol_global, nrow_block, ncol_block, nrow_local, ncol_local, row_indices, col_indices, local_data, context, nrow_locals, ncol_locals, matrix_struct, para_env)
returns all kind of information about the full matrix
Definition cp_fm_types.F:1037
cp_fm_types::cp_fm_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:533
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, nrow, ncol, set_zero)
creates a new full matrix with the given structure
Definition cp_fm_types.F:165
cp_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_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::cp_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
Definition cp_output_handling.F:853
cp_output_handling::cp_print_key_finished_output
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
Definition cp_output_handling.F:1067
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::use_mom_ref_com
integer, parameter, public use_mom_ref_com
Definition input_constants.F:509
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
kg_environment_types
Types needed for a Kim-Gordon-like partitioning into molecular subunits.
Definition kg_environment_types.F:15
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
localized_moments
Routines for the calculation of moments from Wannier functions.
Definition localized_moments.F:12
localized_moments::calculate_kg_moments
subroutine, public calculate_kg_moments(qs_env, unit_nr, max_moment, magnetic, vel_reprs, com_nl)
Calculates multipole moments per molecule from the Kim-Gordon AO density matrix.
Definition localized_moments.F:538
localized_moments::calculate_localized_moments
subroutine, public calculate_localized_moments(qs_env, qs_loc_env, mo_local, max_moment, magnetic, vel_reprs, com_nl, loc_print_section)
Calculates localized multipole moments per molecule in the Wannier MO basis.
Definition localized_moments.F:107
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
molecule_kind_types
Define the molecule kind structure types and the corresponding functionality.
Definition molecule_kind_types.F:16
molecule_kind_types::get_molecule_kind
subroutine, public get_molecule_kind(molecule_kind, atom_list, bond_list, bend_list, ub_list, impr_list, opbend_list, colv_list, fixd_list, g3x3_list, g4x6_list, vsite_list, torsion_list, shell_list, name, mass, charge, kind_number, natom, nbend, nbond, nub, nimpr, nopbend, nconstraint, nconstraint_fixd, nfixd, ncolv, ng3x3, ng4x6, nvsite, nfixd_restraint, ng3x3_restraint, ng4x6_restraint, nvsite_restraint, nrestraints, nmolecule, nsgf, nshell, ntorsion, molecule_list, nelectron, nelectron_alpha, nelectron_beta, bond_kind_set, bend_kind_set, ub_kind_set, impr_kind_set, opbend_kind_set, torsion_kind_set, molname_generated)
Get informations about a molecule kind.
Definition molecule_kind_types.F:512
molecule_types
Define the data structure for the molecule information.
Definition molecule_types.F:16
moments_utils
Calculates the moment integrals <a|r^m|b>
Definition moments_utils.F:15
moments_utils::get_reference_point
subroutine, public get_reference_point(rpoint, drpoint, qs_env, fist_env, reference, ref_point, ifirst, ilast)
...
Definition moments_utils.F:61
orbital_pointers
Provides Cartesian and spherical orbital pointers and indices.
Definition orbital_pointers.F:15
orbital_pointers::current_maxl
integer, save, public current_maxl
Definition orbital_pointers.F:40
orbital_pointers::indco
integer, dimension(:, :), allocatable, public indco
Definition orbital_pointers.F:43
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, mimic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:530
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_kind_types::get_qs_kind
subroutine, public get_qs_kind(qs_kind, basis_set, basis_type, ncgf, nsgf, all_potential, tnadd_potential, gth_potential, sgp_potential, upf_potential, cneo_potential, se_parameter, dftb_parameter, xtb_parameter, dftb3_param, zatom, zeff, elec_conf, mao, lmax_dftb, alpha_core_charge, ccore_charge, core_charge, core_charge_radius, paw_proj_set, paw_atom, hard_radius, hard0_radius, max_rad_local, covalent_radius, vdw_radius, gpw_type_forced, harmonics, max_iso_not0, max_s_harm, grid_atom, ngrid_ang, ngrid_rad, lmax_rho0, dft_plus_u_atom, l_of_dft_plus_u, n_of_dft_plus_u, u_minus_j, u_of_dft_plus_u, j_of_dft_plus_u, alpha_of_dft_plus_u, beta_of_dft_plus_u, j0_of_dft_plus_u, occupation_of_dft_plus_u, dispersion, bs_occupation, magnetization, no_optimize, addel, laddel, naddel, orbitals, max_scf, eps_scf, smear, u_ramping, u_minus_j_target, eps_u_ramping, init_u_ramping_each_scf, reltmat, ghost, monovalent, floating, name, element_symbol, pao_basis_size, pao_model_file, pao_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition qs_kind_types.F:468
qs_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_moments
Calculates the moment integrals <a|r^m|b> and <a|r x d/dr|b>
Definition qs_moments.F:14
qs_moments::build_local_magmom_matrix
subroutine, public build_local_magmom_matrix(qs_env, magmom, nmoments, ref_point, ref_points, basis_type)
...
Definition qs_moments.F:1158
qs_moments::print_moments_nl
subroutine, public print_moments_nl(unit_number, nmom, rlab, mmom, rmom_vel)
...
Definition qs_moments.F:2806
qs_moments::set_label
subroutine, public set_label(label, ix, iy, iz)
...
Definition qs_moments.F:2667
qs_moments::build_local_moment_matrix
subroutine, public build_local_moment_matrix(qs_env, moments, nmoments, ref_point, ref_points, basis_type)
...
Definition qs_moments.F:593
qs_moments::print_moments
subroutine, public print_moments(unit_number, nmom, rmom, rlab, rcc, cell, periodic, mmom, rmom_vel)
...
Definition qs_moments.F:2698
qs_moments::build_local_moments_der_matrix
subroutine, public build_local_moments_der_matrix(qs_env, moments_der, nmoments_der, nmoments, ref_point, moments)
Calculate right-hand sided derivatives of multipole moments, e. g. < a | xy d/dz | b > Optionally sto...
Definition qs_moments.F:825
qs_moments::calculate_commutator_nl_terms
subroutine, public calculate_commutator_nl_terms(qs_env, nlcom_rv, nlcom_rxrv, nlcom_rrv, nlcom_rvr, nlcom_rrv_vrr, ref_point)
Calculate the expectation value of operators related to non-local potential: [r, Vnl],...
Definition qs_moments.F:2874
qs_neighbor_list_types
Define the neighbor list data types and the corresponding functionality.
Definition qs_neighbor_list_types.F:17
qs_operators_ao
Definition qs_operators_ao.F:13
qs_operators_ao::build_lin_mom_matrix
subroutine, public build_lin_mom_matrix(qs_env, matrix)
Calculation of the linear momentum matrix <mu|∂|nu> over Cartesian Gaussian functions.
Definition qs_operators_ao.F:74
qs_rho_types
superstucture that hold various representations of the density and keeps track of which ones are vali...
Definition qs_rho_types.F:18
qs_rho_types::qs_rho_get
subroutine, public qs_rho_get(rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_ao_im_kp, rho_r, drho_r, rho_g, drho_g, tau_r, tau_g, rho_r_valid, drho_r_valid, rho_g_valid, drho_g_valid, tau_r_valid, tau_g_valid, tot_rho_r, tot_rho_g, rho_r_sccs, soft_valid, complex_rho_ao)
returns info about the density described by this object. If some representation is not available an e...
Definition qs_rho_types.F:229
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:60
cp_cfm_types::cp_cfm_type
Represent a complex full matrix.
Definition cp_cfm_types.F:69
cp_control_types::dft_control_type
Definition cp_control_types.F:744
cp_dbcsr_api::dbcsr_iterator_type
Definition cp_dbcsr_api.F:188
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:172
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:176
cp_fm_struct::cp_fm_struct_type
keeps the information about the structure of a full matrix
Definition cp_fm_struct.F:82
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:114
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
kg_environment_types::kg_environment_type
Contains all the info needed for KG runs...
Definition kg_environment_types.F:102
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:743
molecule_kind_types::molecule_kind_type
Definition molecule_kind_types.F:151
molecule_types::molecule_type
Definition molecule_types.F:159
particle_types::particle_type
Definition particle_types.F:35
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:220
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:177
qs_loc_types::qs_loc_env_type
contains all the info needed by quickstep to calculate the spread of a selected set of orbitals and i...
Definition qs_loc_types.F:81
qs_neighbor_list_types::neighbor_list_set_p_type
Definition qs_neighbor_list_types.F:67
qs_rho_types::qs_rho_type
keeps the density in various representations, keeping track of which ones are valid.
Definition qs_rho_types.F:62