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population_analyses.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7! **************************************************************************************************
8!> \brief Provide various population analyses and print the requested output
9!> information
10!>
11!> \author Matthias Krack (MK)
12!> \date 09.07.2010
13!> \version 1.0
14! **************************************************************************************************
15
16MODULE population_analyses
17 USE atomic_kind_types, ONLY: atomic_kind_type,&
18 get_atomic_kind,&
19 get_atomic_kind_set
20 USE basis_set_types, ONLY: get_gto_basis_set,&
21 gto_basis_set_type
22 USE cp_blacs_env, ONLY: cp_blacs_env_type
23 USE cp_dbcsr_api, ONLY: &
24 dbcsr_copy, dbcsr_deallocate_matrix, dbcsr_get_block_p, dbcsr_iterator_blocks_left, &
25 dbcsr_iterator_next_block, dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, &
26 dbcsr_p_type, dbcsr_set, dbcsr_type
27 USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
28 cp_dbcsr_sm_fm_multiply
29 USE cp_dbcsr_output, ONLY: cp_dbcsr_write_sparse_matrix,&
30 write_fm_with_basis_info
31 USE cp_fm_diag, ONLY: cp_fm_power
32 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
33 cp_fm_struct_release,&
34 cp_fm_struct_type
35 USE cp_fm_types, ONLY: cp_fm_create,&
36 cp_fm_get_diag,&
37 cp_fm_release,&
38 cp_fm_type
39 USE cp_result_methods, ONLY: cp_results_erase,&
40 put_results
41 USE cp_result_types, ONLY: cp_result_type
42 USE kinds, ONLY: default_string_length,&
43 dp
44 USE machine, ONLY: m_flush
45 USE message_passing, ONLY: mp_para_env_type
46 USE orbital_pointers, ONLY: nso
47 USE parallel_gemm_api, ONLY: parallel_gemm
48 USE particle_methods, ONLY: get_particle_set
49 USE particle_types, ONLY: particle_type
50 USE qs_environment_types, ONLY: get_qs_env,&
51 qs_environment_type
52 USE qs_kind_types, ONLY: get_qs_kind,&
53 get_qs_kind_set,&
54 qs_kind_type
55 USE qs_rho_types, ONLY: qs_rho_get,&
56 qs_rho_type
57 USE scf_control_types, ONLY: scf_control_type
58#include "./base/base_uses.f90"
59
60 IMPLICIT NONE
61
62 PRIVATE
63
64 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'population_analyses'
65
66 PUBLIC :: lowdin_population_analysis, &
67 mulliken_population_analysis
68
69CONTAINS
70
71! **************************************************************************************************
72!> \brief Perform a Lowdin population analysis based on a symmetric
73!> orthogonalisation of the density matrix using S^(1/2)
74!>
75!> \param qs_env ...
76!> \param output_unit ...
77!> \param print_level ...
78!> \date 06.07.2010
79!> \author Matthias Krack (MK)
80!> \version 1.0
81! **************************************************************************************************
82 SUBROUTINE lowdin_population_analysis(qs_env, output_unit, print_level)
83
84 TYPE(qs_environment_type), POINTER :: qs_env
85 INTEGER, INTENT(IN) :: output_unit, print_level
86
87 CHARACTER(LEN=*), PARAMETER :: routinen = 'lowdin_population_analysis'
88
89 CHARACTER(LEN=default_string_length) :: headline
90 INTEGER :: handle, ispin, ndep, nsgf, nspin
91 LOGICAL :: print_gop
92 REAL(kind=dp), DIMENSION(:, :), POINTER :: orbpop
93 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
94 TYPE(cp_blacs_env_type), POINTER :: blacs_env
95 TYPE(cp_fm_struct_type), POINTER :: fmstruct
96 TYPE(cp_fm_type) :: fm_s_half, fm_work1, fm_work2
97 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_p
98 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrixkp_p, matrixkp_s
99 TYPE(dbcsr_type), POINTER :: sm_p, sm_s
100 TYPE(mp_para_env_type), POINTER :: para_env
101 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
102 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
103 TYPE(qs_rho_type), POINTER :: rho
104 TYPE(scf_control_type), POINTER :: scf_control
105
106 CALL timeset(routinen, handle)
107
108 NULLIFY (atomic_kind_set)
109 NULLIFY (qs_kind_set)
110 NULLIFY (fmstruct)
111 NULLIFY (matrix_p)
112 NULLIFY (matrixkp_p)
113 NULLIFY (matrixkp_s)
114 NULLIFY (orbpop)
115 NULLIFY (particle_set)
116 NULLIFY (rho)
117 NULLIFY (scf_control)
118 NULLIFY (sm_p)
119 NULLIFY (sm_s)
120 NULLIFY (orbpop)
121 NULLIFY (para_env)
122 NULLIFY (blacs_env)
123
124 CALL get_qs_env(qs_env=qs_env, &
125 atomic_kind_set=atomic_kind_set, &
126 qs_kind_set=qs_kind_set, &
127 matrix_s_kp=matrixkp_s, &
128 particle_set=particle_set, &
129 rho=rho, &
130 scf_control=scf_control, &
131 para_env=para_env, &
132 blacs_env=blacs_env)
133
134 cpassert(ASSOCIATED(atomic_kind_set))
135 cpassert(ASSOCIATED(qs_kind_set))
136 cpassert(ASSOCIATED(matrixkp_s))
137 cpassert(ASSOCIATED(particle_set))
138 cpassert(ASSOCIATED(rho))
139 cpassert(ASSOCIATED(scf_control))
140
141 IF (SIZE(matrixkp_s, 2) > 1) THEN
142
143 cpwarn("Lowdin population analysis not implemented for k-points.")
144
145 ELSE
146
147 sm_s => matrixkp_s(1, 1)%matrix ! Overlap matrix in sparse format
148 CALL qs_rho_get(rho, rho_ao_kp=matrixkp_p) ! Density matrices in sparse format
149
150 matrix_p => matrixkp_p(:, 1)
151 nspin = SIZE(matrix_p, 1)
152
153 ! Get the total number of contracted spherical Gaussian basis functions
154 CALL get_qs_kind_set(qs_kind_set, nsgf=nsgf)
155
156 ! Provide an array to store the orbital populations for each spin
157 ALLOCATE (orbpop(nsgf, nspin))
158 orbpop(:, :) = 0.0_dp
159
160 ! Write headline
161 IF (output_unit > 0) THEN
162 WRITE (unit=output_unit, fmt="(/,/,T2,A)") "LOWDIN POPULATION ANALYSIS"
163 END IF
164
165 ! Provide full size work matrices
166 CALL cp_fm_struct_create(fmstruct=fmstruct, &
167 para_env=para_env, &
168 context=blacs_env, &
169 nrow_global=nsgf, &
170 ncol_global=nsgf)
171 CALL cp_fm_create(matrix=fm_s_half, &
172 matrix_struct=fmstruct, &
173 name="S^(1/2) MATRIX")
174 CALL cp_fm_create(matrix=fm_work1, &
175 matrix_struct=fmstruct, &
176 name="FULL WORK MATRIX 1")
177 headline = "SYMMETRICALLY ORTHOGONALISED DENSITY MATRIX"
178 CALL cp_fm_create(matrix=fm_work2, &
179 matrix_struct=fmstruct, &
180 name=trim(headline))
181 CALL cp_fm_struct_release(fmstruct=fmstruct)
182
183 ! Build full S^(1/2) matrix (computationally expensive)
184 CALL copy_dbcsr_to_fm(sm_s, fm_s_half)
185 CALL cp_fm_power(fm_s_half, fm_work1, 0.5_dp, scf_control%eps_eigval, ndep)
186 IF (ndep /= 0) &
187 CALL cp_warn(__location__, &
188 "Overlap matrix exhibits linear dependencies. At least some "// &
189 "eigenvalues have been quenched.")
190
191 ! Build Lowdin population matrix for each spin
192 DO ispin = 1, nspin
193 sm_p => matrix_p(ispin)%matrix ! Density matrix for spin ispin in sparse format
194 ! Calculate S^(1/2)*P*S^(1/2) as a full matrix (Lowdin)
195 CALL cp_dbcsr_sm_fm_multiply(sm_p, fm_s_half, fm_work1, nsgf)
196 CALL parallel_gemm(transa="N", &
197 transb="N", &
198 m=nsgf, &
199 n=nsgf, &
200 k=nsgf, &
201 alpha=1.0_dp, &
202 matrix_a=fm_s_half, &
203 matrix_b=fm_work1, &
204 beta=0.0_dp, &
205 matrix_c=fm_work2)
206 IF (print_level > 2) THEN
207 ! Write the full Lowdin population matrix
208 IF (nspin > 1) THEN
209 IF (ispin == 1) THEN
210 fm_work2%name = trim(headline)//" FOR ALPHA SPIN"
211 ELSE
212 fm_work2%name = trim(headline)//" FOR BETA SPIN"
213 END IF
214 END IF
215 CALL write_fm_with_basis_info(fm_work2, 4, 6, qs_env, para_env, &
216 output_unit=output_unit)
217 END IF
218 CALL cp_fm_get_diag(fm_work2, orbpop(:, ispin))
219 END DO ! next spin ispin
220
221 ! Write atomic populations and charges
222 IF (output_unit > 0) THEN
223 print_gop = (print_level > 1) ! Print also orbital populations
224 CALL write_orbpop(orbpop, atomic_kind_set, qs_kind_set, particle_set, output_unit, print_gop)
225 END IF
226
227 ! Release local working storage
228 CALL cp_fm_release(matrix=fm_s_half)
229 CALL cp_fm_release(matrix=fm_work1)
230 CALL cp_fm_release(matrix=fm_work2)
231 IF (ASSOCIATED(orbpop)) THEN
232 DEALLOCATE (orbpop)
233 END IF
234
235 END IF
236
237 CALL timestop(handle)
238
239 END SUBROUTINE lowdin_population_analysis
240
241! **************************************************************************************************
242!> \brief Perform a Mulliken population analysis
243!>
244!> \param qs_env ...
245!> \param output_unit ...
246!> \param print_level ...
247!> \date 10.07.2010
248!> \author Matthias Krack (MK)
249!> \version 1.0
250! **************************************************************************************************
251 SUBROUTINE mulliken_population_analysis(qs_env, output_unit, print_level)
252
253 TYPE(qs_environment_type), POINTER :: qs_env
254 INTEGER, INTENT(IN) :: output_unit, print_level
255
256 CHARACTER(LEN=*), PARAMETER :: routinen = 'mulliken_population_analysis'
257
258 CHARACTER(LEN=default_string_length) :: headline
259 INTEGER :: handle, iatom, ic, isgf, ispin, jatom, &
260 jsgf, natom, nsgf, nspin, sgfa, sgfb
261 INTEGER, ALLOCATABLE, DIMENSION(:) :: first_sgf_atom
262 LOGICAL :: found, print_gop
263 REAL(kind=dp) :: ps
264 REAL(kind=dp), DIMENSION(:, :), POINTER :: orbpop, p_block, ps_block, s_block
265 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
266 TYPE(dbcsr_iterator_type) :: iter
267 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_p, matrix_s
268 TYPE(dbcsr_type), POINTER :: sm_p, sm_ps, sm_s
269 TYPE(mp_para_env_type), POINTER :: para_env
270 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
271 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
272 TYPE(qs_rho_type), POINTER :: rho
273
274 CALL timeset(routinen, handle)
275
276 NULLIFY (atomic_kind_set)
277 NULLIFY (qs_kind_set)
278 NULLIFY (matrix_p)
279 NULLIFY (matrix_s)
280 NULLIFY (orbpop)
281 NULLIFY (particle_set)
282 NULLIFY (ps_block)
283 NULLIFY (p_block)
284 NULLIFY (rho)
285 NULLIFY (sm_p)
286 NULLIFY (sm_ps)
287 NULLIFY (sm_s)
288 NULLIFY (s_block)
289 NULLIFY (para_env)
290
291 CALL get_qs_env(qs_env=qs_env, &
292 atomic_kind_set=atomic_kind_set, &
293 qs_kind_set=qs_kind_set, &
294 matrix_s_kp=matrix_s, &
295 particle_set=particle_set, &
296 rho=rho, &
297 para_env=para_env)
298
299 cpassert(ASSOCIATED(atomic_kind_set))
300 cpassert(ASSOCIATED(qs_kind_set))
301 cpassert(ASSOCIATED(particle_set))
302 cpassert(ASSOCIATED(rho))
303 cpassert(ASSOCIATED(matrix_s))
304
305 CALL qs_rho_get(rho, rho_ao_kp=matrix_p) ! Density matrices in sparse format
306 nspin = SIZE(matrix_p, 1)
307
308 ! Get the total number of contracted spherical Gaussian basis functions
309 CALL get_atomic_kind_set(atomic_kind_set, natom=natom)
310 CALL get_qs_kind_set(qs_kind_set, nsgf=nsgf)
311 ALLOCATE (first_sgf_atom(natom))
312 first_sgf_atom(:) = 0
313
314 CALL get_particle_set(particle_set, qs_kind_set, first_sgf=first_sgf_atom)
315
316 ! Provide an array to store the orbital populations for each spin
317 ALLOCATE (orbpop(nsgf, nspin))
318 orbpop(:, :) = 0.0_dp
319
320 ! Write headline
321 IF (output_unit > 0) THEN
322 WRITE (unit=output_unit, fmt="(/,T2,A)") &
323 '!-----------------------------------------------------------------------------!'
324 WRITE (unit=output_unit, fmt="(T22,A)") "Mulliken Population Analysis"
325 END IF
326
327 ! Create a DBCSR work matrix, if needed
328 IF (print_level > 2) THEN
329 sm_s => matrix_s(1, 1)%matrix ! Overlap matrix in sparse format
330 ALLOCATE (sm_ps)
331 headline = "MULLIKEN NET ATOMIC ORBITAL AND OVERLAP POPULATION MATRIX"
332 IF (nspin > 1) THEN
333 IF (ispin == 1) THEN
334 headline = trim(headline)//" For Alpha Spin"
335 ELSE
336 headline = trim(headline)//" For Beta Spin"
337 END IF
338 END IF
339 CALL dbcsr_copy(matrix_b=sm_ps, matrix_a=sm_s, name=trim(headline))
340 END IF
341
342 ! Build Mulliken population matrix for each spin
343 DO ispin = 1, nspin
344 DO ic = 1, SIZE(matrix_s, 2)
345 IF (print_level > 2) THEN
346 CALL dbcsr_set(sm_ps, 0.0_dp)
347 END IF
348 sm_s => matrix_s(1, ic)%matrix ! Overlap matrix in sparse format
349 sm_p => matrix_p(ispin, ic)%matrix ! Density matrix for spin ispin in sparse format
350 ! Calculate Hadamard product of P and S as sparse matrix (Mulliken)
351 ! CALL dbcsr_hadamard_product(sm_p,sm_s,sm_ps)
352 CALL dbcsr_iterator_start(iter, sm_s)
353 DO WHILE (dbcsr_iterator_blocks_left(iter))
354 CALL dbcsr_iterator_next_block(iter, iatom, jatom, s_block)
355 IF (.NOT. (ASSOCIATED(s_block))) cycle
356 CALL dbcsr_get_block_p(matrix=sm_p, &
357 row=iatom, &
358 col=jatom, &
359 block=p_block, &
360 found=found)
361 IF (print_level > 2) THEN
362 CALL dbcsr_get_block_p(matrix=sm_ps, &
363 row=iatom, &
364 col=jatom, &
365 block=ps_block, &
366 found=found)
367 cpassert(ASSOCIATED(ps_block))
368 END IF
369
370 sgfb = first_sgf_atom(jatom)
371 DO jsgf = 1, SIZE(s_block, 2)
372 DO isgf = 1, SIZE(s_block, 1)
373 ps = p_block(isgf, jsgf)*s_block(isgf, jsgf)
374 IF (ASSOCIATED(ps_block)) ps_block(isgf, jsgf) = ps_block(isgf, jsgf) + ps
375 orbpop(sgfb, ispin) = orbpop(sgfb, ispin) + ps
376 END DO
377 sgfb = sgfb + 1
378 END DO
379 IF (iatom /= jatom) THEN
380 sgfa = first_sgf_atom(iatom)
381 DO isgf = 1, SIZE(s_block, 1)
382 DO jsgf = 1, SIZE(s_block, 2)
383 ps = p_block(isgf, jsgf)*s_block(isgf, jsgf)
384 orbpop(sgfa, ispin) = orbpop(sgfa, ispin) + ps
385 END DO
386 sgfa = sgfa + 1
387 END DO
388 END IF
389 END DO
390 CALL dbcsr_iterator_stop(iter)
391 END DO
392
393 IF (print_level > 2) THEN
394 ! Write the full Mulliken net AO and overlap population matrix
395 CALL cp_dbcsr_write_sparse_matrix(sm_ps, 4, 6, qs_env, para_env, output_unit=output_unit)
396 END IF
397 END DO
398
399 CALL para_env%sum(orbpop)
400
401 ! Write atomic populations and charges
402 IF (output_unit > 0) THEN
403 print_gop = (print_level > 1) ! Print also orbital populations
404 CALL write_orbpop(orbpop, atomic_kind_set, qs_kind_set, particle_set, output_unit, print_gop)
405 END IF
406
407 ! Save the Mulliken charges to results
408 CALL save_mulliken_charges(orbpop, atomic_kind_set, qs_kind_set, particle_set, qs_env)
409
410 ! Release local working storage
411 IF (ASSOCIATED(sm_ps)) CALL dbcsr_deallocate_matrix(sm_ps)
412 IF (ASSOCIATED(orbpop)) THEN
413 DEALLOCATE (orbpop)
414 END IF
415 IF (ALLOCATED(first_sgf_atom)) THEN
416 DEALLOCATE (first_sgf_atom)
417 END IF
418
419 IF (output_unit > 0) THEN
420 WRITE (unit=output_unit, fmt="(T2,A)") &
421 '!-----------------------------------------------------------------------------!'
422 END IF
423
424 CALL timestop(handle)
425
426 END SUBROUTINE mulliken_population_analysis
427
428! **************************************************************************************************
429!> \brief Save the Mulliken atomic orbital populations and charges in results
430!>
431!> \param orbpop ...
432!> \param atomic_kind_set ...
433!> \param qs_kind_set ...
434!> \param particle_set ...
435!> \param qs_env ...
436!> \par History
437!> 27.05.2022 BT
438!> 16.07.2025 RK
439!> \author Bo Thomsen (BT)
440!> Rangsiman Ketkaew (RK)
441!> \version 1.0
442! **************************************************************************************************
443 SUBROUTINE save_mulliken_charges(orbpop, atomic_kind_set, qs_kind_set, particle_set, qs_env)
444 REAL(kind=dp), DIMENSION(:, :), POINTER :: orbpop
445 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
446 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
447 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
448 TYPE(qs_environment_type), POINTER :: qs_env
449
450 CHARACTER(LEN=default_string_length) :: description
451 INTEGER :: iao, iatom, ikind, iset, isgf, ishell, &
452 iso, l, natom, nset, nsgf, nspin
453 INTEGER, DIMENSION(:), POINTER :: nshell
454 INTEGER, DIMENSION(:, :), POINTER :: lshell
455 REAL(kind=dp) :: zeff
456 REAL(kind=dp), DIMENSION(3) :: sumorbpop
457 REAL(kind=dp), DIMENSION(:), POINTER :: all_sumorbpop, charges_save
458 TYPE(cp_result_type), POINTER :: results
459 TYPE(gto_basis_set_type), POINTER :: orb_basis_set
460
461 NULLIFY (lshell)
462 NULLIFY (nshell)
463 NULLIFY (orb_basis_set)
464
465 cpassert(ASSOCIATED(orbpop))
466 cpassert(ASSOCIATED(atomic_kind_set))
467 cpassert(ASSOCIATED(particle_set))
468
469 nspin = SIZE(orbpop, 2)
470
471 CALL get_atomic_kind_set(atomic_kind_set, natom=natom)
472 CALL get_qs_kind_set(qs_kind_set, nsgf=nsgf)
473 CALL get_atomic_kind_set(atomic_kind_set, natom=natom)
474 NULLIFY (results)
475 CALL get_qs_env(qs_env, results=results)
476 ALLOCATE (all_sumorbpop(natom))
477 ALLOCATE (charges_save(natom))
478
479 iao = 1
480 DO iatom = 1, natom
481 sumorbpop(:) = 0.0_dp
482 NULLIFY (orb_basis_set)
483 CALL get_atomic_kind(atomic_kind=particle_set(iatom)%atomic_kind, &
484 kind_number=ikind)
485 CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set, zeff=zeff)
486 IF (ASSOCIATED(orb_basis_set)) THEN
487 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
488 nset=nset, &
489 nshell=nshell, &
490 l=lshell)
491 isgf = 1
492 DO iset = 1, nset
493 DO ishell = 1, nshell(iset)
494 l = lshell(ishell, iset)
495 DO iso = 1, nso(l)
496 IF (nspin == 1) THEN
497 sumorbpop(1) = sumorbpop(1) + orbpop(iao, 1)
498 ELSE
499 sumorbpop(1:2) = sumorbpop(1:2) + orbpop(iao, 1:2)
500 sumorbpop(3) = sumorbpop(3) + orbpop(iao, 1) - orbpop(iao, 2)
501 END IF
502 isgf = isgf + 1
503 iao = iao + 1
504 END DO
505 END DO
506 END DO
507 IF (nspin == 1) THEN
508 charges_save(iatom) = zeff - sumorbpop(1)
509 all_sumorbpop(iatom) = sumorbpop(1)
510 ELSE
511 charges_save(iatom) = zeff - sumorbpop(1) - sumorbpop(2)
512 all_sumorbpop(iatom) = sumorbpop(1) + sumorbpop(2)
513 END IF
514 END IF ! atom has an orbital basis
515 END DO ! next atom iatom
516
517 ! Store atomic orbital populations in results
518 description = "[MULLIKEN-ORBPOP]"
519 CALL cp_results_erase(results=results, description=description)
520 CALL put_results(results=results, description=description, &
521 values=orbpop)
522
523 ! Store sum orbital population in results
524 description = "[MULLIKEN-SUMORBPOP]"
525 CALL cp_results_erase(results=results, description=description)
526 CALL put_results(results=results, description=description, &
527 values=all_sumorbpop)
528
529 ! Store charges in results
530 description = "[MULLIKEN-CHARGES]"
531 CALL cp_results_erase(results=results, description=description)
532 CALL put_results(results=results, description=description, &
533 values=charges_save)
534
535 DEALLOCATE (all_sumorbpop)
536 DEALLOCATE (charges_save)
537
538 END SUBROUTINE save_mulliken_charges
539
540! **************************************************************************************************
541!> \brief Write atomic orbital populations and net atomic charges
542!>
543!> \param orbpop ...
544!> \param atomic_kind_set ...
545!> \param qs_kind_set ...
546!> \param particle_set ...
547!> \param output_unit ...
548!> \param print_orbital_contributions ...
549!> \date 07.07.2010
550!> \author Matthias Krack (MK)
551!> \version 1.0
552! **************************************************************************************************
553 SUBROUTINE write_orbpop(orbpop, atomic_kind_set, qs_kind_set, particle_set, output_unit, &
554 print_orbital_contributions)
555
556 REAL(kind=dp), DIMENSION(:, :), POINTER :: orbpop
557 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
558 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
559 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
560 INTEGER, INTENT(IN) :: output_unit
561 LOGICAL, INTENT(IN) :: print_orbital_contributions
562
563 CHARACTER(LEN=*), PARAMETER :: routinen = 'write_orbpop'
564
565 CHARACTER(LEN=2) :: element_symbol
566 CHARACTER(LEN=6), DIMENSION(:), POINTER :: sgf_symbol
567 INTEGER :: handle, iao, iatom, ikind, iset, isgf, &
568 ishell, iso, l, natom, nset, nsgf, &
569 nspin
570 INTEGER, DIMENSION(:), POINTER :: nshell
571 INTEGER, DIMENSION(:, :), POINTER :: lshell
572 REAL(kind=dp) :: zeff
573 REAL(kind=dp), DIMENSION(3) :: sumorbpop, totsumorbpop
574 TYPE(gto_basis_set_type), POINTER :: orb_basis_set
575
576 CALL timeset(routinen, handle)
577
578 NULLIFY (lshell)
579 NULLIFY (nshell)
580 NULLIFY (orb_basis_set)
581 NULLIFY (sgf_symbol)
582
583 cpassert(ASSOCIATED(orbpop))
584 cpassert(ASSOCIATED(atomic_kind_set))
585 cpassert(ASSOCIATED(particle_set))
586
587 nspin = SIZE(orbpop, 2)
588
589 CALL get_atomic_kind_set(atomic_kind_set, natom=natom)
590 CALL get_qs_kind_set(qs_kind_set, nsgf=nsgf)
591
592 ! Select and write headline
593 IF (nspin == 1) THEN
594 IF (print_orbital_contributions) THEN
595 WRITE (unit=output_unit, fmt="(/,T2,A)") &
596 "# Orbital AO symbol Orbital population Net charge"
597 ELSE
598 WRITE (unit=output_unit, fmt="(/,T2,A)") &
599 "# Atom Element Kind Atomic population Net charge"
600 END IF
601 ELSE
602 IF (print_orbital_contributions) THEN
603 WRITE (unit=output_unit, fmt="(/,T2,A)") &
604 "# Orbital AO symbol Orbital population (alpha,beta) Net charge Spin moment"
605 ELSE
606 WRITE (unit=output_unit, fmt="(/,T2,A)") &
607 "# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment"
608 END IF
609 END IF
610
611 totsumorbpop(:) = 0.0_dp
612
613 iao = 1
614 DO iatom = 1, natom
615 sumorbpop(:) = 0.0_dp
616 NULLIFY (orb_basis_set)
617 CALL get_atomic_kind(atomic_kind=particle_set(iatom)%atomic_kind, &
618 element_symbol=element_symbol, &
619 kind_number=ikind)
620 CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set, zeff=zeff)
621 IF (ASSOCIATED(orb_basis_set)) THEN
622 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
623 nset=nset, &
624 nshell=nshell, &
625 l=lshell, &
626 sgf_symbol=sgf_symbol)
627 isgf = 1
628 DO iset = 1, nset
629 DO ishell = 1, nshell(iset)
630 l = lshell(ishell, iset)
631 DO iso = 1, nso(l)
632 IF (nspin == 1) THEN
633 sumorbpop(1) = sumorbpop(1) + orbpop(iao, 1)
634 IF (print_orbital_contributions) THEN
635 IF (isgf == 1) WRITE (unit=output_unit, fmt="(A)") ""
636 WRITE (unit=output_unit, &
637 fmt="(T2,I9,2X,A2,1X,A,T30,F12.6)") &
638 iao, element_symbol, sgf_symbol(isgf), orbpop(iao, 1)
639 END IF
640 ELSE
641 sumorbpop(1:2) = sumorbpop(1:2) + orbpop(iao, 1:2)
642 sumorbpop(3) = sumorbpop(3) + orbpop(iao, 1) - orbpop(iao, 2)
643 IF (print_orbital_contributions) THEN
644 IF (isgf == 1) WRITE (unit=output_unit, fmt="(A)") ""
645 WRITE (unit=output_unit, &
646 fmt="(T2,I9,2X,A2,1X,A,T29,2(1X,F12.6),T68,F12.6)") &
647 iao, element_symbol, sgf_symbol(isgf), orbpop(iao, 1:2), &
648 orbpop(iao, 1) - orbpop(iao, 2)
649 END IF
650 END IF
651 isgf = isgf + 1
652 iao = iao + 1
653 END DO
654 END DO
655 END DO
656 IF (nspin == 1) THEN
657 totsumorbpop(1) = totsumorbpop(1) + sumorbpop(1)
658 totsumorbpop(3) = totsumorbpop(3) + zeff - sumorbpop(1)
659 WRITE (unit=output_unit, &
660 fmt="(T2,I7,5X,A2,2X,I6,T30,F12.6,T68,F12.6)") &
661 iatom, element_symbol, ikind, sumorbpop(1), zeff - sumorbpop(1)
662 ELSE
663 totsumorbpop(1:2) = totsumorbpop(1:2) + sumorbpop(1:2)
664 totsumorbpop(3) = totsumorbpop(3) + zeff - sumorbpop(1) - sumorbpop(2)
665 WRITE (unit=output_unit, &
666 fmt="(T2,I7,5X,A2,2X,I6,T28,4(1X,F12.6))") &
667 iatom, element_symbol, ikind, sumorbpop(1:2), &
668 zeff - sumorbpop(1) - sumorbpop(2), sumorbpop(3)
669 END IF
670 END IF ! atom has an orbital basis
671 END DO ! next atom iatom
672
673 ! Write total sums
674 IF (print_orbital_contributions) WRITE (unit=output_unit, fmt="(A)") ""
675 IF (nspin == 1) THEN
676 WRITE (unit=output_unit, &
677 fmt="(T2,A,T42,F12.6,T68,F12.6,/)") &
678 "# Total charge", totsumorbpop(1), totsumorbpop(3)
679 ELSE
680 WRITE (unit=output_unit, &
681 fmt="(T2,A,T28,4(1X,F12.6),/)") &
682 "# Total charge and spin", totsumorbpop(1:2), totsumorbpop(3), &
683 totsumorbpop(1) - totsumorbpop(2)
684 END IF
685
686 IF (output_unit > 0) CALL m_flush(output_unit)
687
688 CALL timestop(handle)
689
690 END SUBROUTINE write_orbpop
691
692END MODULE population_analyses
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:87
cp_result_methods::put_results
Definition cp_result_methods.F:39
parallel_gemm_api::parallel_gemm
Definition parallel_gemm_api.F:38
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
atomic_kind_types::get_atomic_kind_set
subroutine, public get_atomic_kind_set(atomic_kind_set, atom_of_kind, kind_of, natom_of_kind, maxatom, natom, nshell, fist_potential_present, shell_present, shell_adiabatic, shell_check_distance, damping_present)
Get attributes of an atomic kind set.
Definition atomic_kind_types.F:223
atomic_kind_types::get_atomic_kind
subroutine, public get_atomic_kind(atomic_kind, fist_potential, element_symbol, name, mass, kind_number, natom, atom_list, rcov, rvdw, z, qeff, apol, cpol, mm_radius, shell, shell_active, damping)
Get attributes of an atomic kind.
Definition atomic_kind_types.F:138
basis_set_types
Definition basis_set_types.F:15
basis_set_types::get_gto_basis_set
subroutine, public get_gto_basis_set(gto_basis_set, name, aliases, norm_type, kind_radius, ncgf, nset, nsgf, cgf_symbol, sgf_symbol, norm_cgf, set_radius, lmax, lmin, lx, ly, lz, m, ncgf_set, npgf, nsgf_set, nshell, cphi, pgf_radius, sphi, scon, zet, first_cgf, first_sgf, l, last_cgf, last_sgf, n, gcc, maxco, maxl, maxpgf, maxsgf_set, maxshell, maxso, nco_sum, npgf_sum, nshell_sum, maxder, short_kind_radius, npgf_seg_sum)
...
Definition basis_set_types.F:630
cp_blacs_env
methods related to the blacs parallel environment
Definition cp_blacs_env.F:15
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_api::dbcsr_deallocate_matrix
subroutine, public dbcsr_deallocate_matrix(matrix)
...
Definition cp_dbcsr_api.F:233
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)
...
Definition cp_dbcsr_api.F:970
cp_dbcsr_api::dbcsr_iterator_blocks_left
logical function, public dbcsr_iterator_blocks_left(iterator)
...
Definition cp_dbcsr_api.F:944
cp_dbcsr_api::dbcsr_iterator_stop
subroutine, public dbcsr_iterator_stop(iterator)
...
Definition cp_dbcsr_api.F:1041
cp_dbcsr_api::dbcsr_copy
subroutine, public dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
...
Definition cp_dbcsr_api.F:368
cp_dbcsr_api::dbcsr_get_block_p
subroutine, public dbcsr_get_block_p(matrix, row, col, block, found, row_size, col_size)
...
Definition cp_dbcsr_api.F:693
cp_dbcsr_api::dbcsr_iterator_start
subroutine, public dbcsr_iterator_start(iterator, matrix, shared, dynamic, dynamic_byrows)
...
Definition cp_dbcsr_api.F:1003
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1195
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_dbcsr_operations::cp_dbcsr_sm_fm_multiply
subroutine, public cp_dbcsr_sm_fm_multiply(matrix, fm_in, fm_out, ncol, alpha, beta)
multiply a dbcsr with a fm matrix
Definition cp_dbcsr_operations.F:552
cp_dbcsr_operations::copy_dbcsr_to_fm
subroutine, public copy_dbcsr_to_fm(matrix, fm)
Copy a DBCSR matrix to a BLACS matrix.
Definition cp_dbcsr_operations.F:214
cp_dbcsr_output
DBCSR output in CP2K.
Definition cp_dbcsr_output.F:17
cp_dbcsr_output::write_fm_with_basis_info
subroutine, public write_fm_with_basis_info(blacs_matrix, before, after, qs_env, para_env, first_row, last_row, first_col, last_col, output_unit, omit_headers)
Print a spherical matrix of blacs type.
Definition cp_dbcsr_output.F:78
cp_dbcsr_output::cp_dbcsr_write_sparse_matrix
subroutine, public cp_dbcsr_write_sparse_matrix(sparse_matrix, before, after, qs_env, para_env, first_row, last_row, first_col, last_col, scale, output_unit, omit_headers)
...
Definition cp_dbcsr_output.F:163
cp_fm_diag
used for collecting some of the diagonalization schemes available for cp_fm_type. cp_fm_power also mo...
Definition cp_fm_diag.F:17
cp_fm_diag::cp_fm_power
subroutine, public cp_fm_power(matrix, work, exponent, threshold, n_dependent, verbose, eigvals)
...
Definition cp_fm_diag.F:1016
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_diag
subroutine, public cp_fm_get_diag(matrix, diag)
returns the diagonal elements of a fm
Definition cp_fm_types.F:563
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp)
creates a new full matrix with the given structure
Definition cp_fm_types.F:164
cp_result_methods
set of type/routines to handle the storage of results in force_envs
Definition cp_result_methods.F:17
cp_result_methods::cp_results_erase
subroutine, public cp_results_erase(results, description, nval)
erase a part of result_list
Definition cp_result_methods.F:362
cp_result_types
set of type/routines to handle the storage of results in force_envs
Definition cp_result_types.F:18
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
machine
Machine interface based on Fortran 2003 and POSIX.
Definition machine.F:17
machine::m_flush
subroutine, public m_flush(lunit)
flushes units if the &GLOBAL flag is set accordingly
Definition machine.F:131
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::nso
integer, dimension(:), allocatable, public nso
Definition orbital_pointers.F:42
parallel_gemm_api
basic linear algebra operations for full matrixes
Definition parallel_gemm_api.F:14
particle_methods
Define methods related to particle_type.
Definition particle_methods.F:14
particle_methods::get_particle_set
subroutine, public get_particle_set(particle_set, qs_kind_set, first_sgf, last_sgf, nsgf, nmao, basis)
Get the components of a particle set.
Definition particle_methods.F:98
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
population_analyses
Provide various population analyses and print the requested output information.
Definition population_analyses.F:16
population_analyses::lowdin_population_analysis
subroutine, public lowdin_population_analysis(qs_env, output_unit, print_level)
Perform a Lowdin population analysis based on a symmetric orthogonalisation of the density matrix usi...
Definition population_analyses.F:83
population_analyses::mulliken_population_analysis
subroutine, public mulliken_population_analysis(qs_env, output_unit, print_level)
Perform a Mulliken population analysis.
Definition population_analyses.F:252
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, ecoul_1c, rho0_s_rs, rho0_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:520
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_kind_types::get_qs_kind
subroutine, public get_qs_kind(qs_kind, basis_set, basis_type, ncgf, nsgf, all_potential, tnadd_potential, gth_potential, sgp_potential, upf_potential, se_parameter, dftb_parameter, xtb_parameter, dftb3_param, zatom, zeff, elec_conf, mao, lmax_dftb, alpha_core_charge, ccore_charge, core_charge, core_charge_radius, paw_proj_set, paw_atom, hard_radius, hard0_radius, max_rad_local, covalent_radius, vdw_radius, gpw_type_forced, harmonics, max_iso_not0, max_s_harm, grid_atom, ngrid_ang, ngrid_rad, lmax_rho0, dft_plus_u_atom, l_of_dft_plus_u, n_of_dft_plus_u, u_minus_j, u_of_dft_plus_u, j_of_dft_plus_u, alpha_of_dft_plus_u, beta_of_dft_plus_u, j0_of_dft_plus_u, occupation_of_dft_plus_u, dispersion, bs_occupation, magnetization, no_optimize, addel, laddel, naddel, orbitals, max_scf, eps_scf, smear, u_ramping, u_minus_j_target, eps_u_ramping, init_u_ramping_each_scf, reltmat, ghost, floating, name, element_symbol, pao_basis_size, pao_model_file, pao_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition qs_kind_types.F:454
qs_kind_types::get_qs_kind_set
subroutine, public get_qs_kind_set(qs_kind_set, all_potential_present, tnadd_potential_present, gth_potential_present, sgp_potential_present, paw_atom_present, dft_plus_u_atom_present, maxcgf, maxsgf, maxco, maxco_proj, maxgtops, maxlgto, maxlprj, maxnset, maxsgf_set, ncgf, npgf, nset, nsgf, nshell, maxpol, maxlppl, maxlppnl, maxppnl, nelectron, maxder, max_ngrid_rad, max_sph_harm, maxg_iso_not0, lmax_rho0, basis_rcut, basis_type, total_zeff_corr, npgf_seg)
Get attributes of an atomic kind set.
Definition qs_kind_types.F:879
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
scf_control_types
parameters that control an scf iteration
Definition scf_control_types.F:17
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
basis_set_types::gto_basis_set_type
Definition basis_set_types.F:72
cp_blacs_env::cp_blacs_env_type
represent a blacs multidimensional parallel environment (for the mpi corrispective see cp_paratypes/m...
Definition cp_blacs_env.F:53
cp_dbcsr_api::dbcsr_iterator_type
Definition cp_dbcsr_api.F:186
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:170
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:174
cp_fm_struct::cp_fm_struct_type
keeps the information about the structure of a full matrix
Definition cp_fm_struct.F:82
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:113
cp_result_types::cp_result_type
contains arbitrary information which need to be stored
Definition cp_result_types.F:73
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
particle_types::particle_type
Definition particle_types.F:35
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:219
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:171
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
scf_control_types::scf_control_type
Definition scf_control_types.F:124