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ec_external.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 an external energy correction on top of a Kohn-Sham calculation
10!> \par History
11!> 10.2024 created
12!> \author JGH
13! **************************************************************************************************
14MODULE ec_external
15 USE cell_types, ONLY: cell_type
16 USE cp_control_types, ONLY: dft_control_type
17 USE cp_dbcsr_api, ONLY: dbcsr_copy,&
18 dbcsr_create,&
19 dbcsr_p_type,&
20 dbcsr_set,&
21 dbcsr_type,&
22 dbcsr_type_symmetric
23 USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
24 USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
25 cp_dbcsr_plus_fm_fm_t,&
26 cp_dbcsr_sm_fm_multiply,&
27 dbcsr_allocate_matrix_set,&
28 dbcsr_deallocate_matrix_set
29 USE cp_files, ONLY: close_file,&
30 open_file
31 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
32 cp_fm_struct_release,&
33 cp_fm_struct_type
34 USE cp_fm_types, ONLY: &
35 cp_fm_create, cp_fm_get_diag, cp_fm_get_info, cp_fm_get_submatrix, cp_fm_maxabsval, &
36 cp_fm_release, cp_fm_set_all, cp_fm_to_fm, cp_fm_type
37 USE cp_log_handling, ONLY: cp_get_default_logger,&
38 cp_logger_get_default_unit_nr,&
39 cp_logger_type
40 USE ec_env_types, ONLY: energy_correction_type
41 USE kinds, ONLY: default_string_length,&
42 dp
43 USE mathlib, ONLY: det_3x3
44 USE message_passing, ONLY: mp_para_env_type
45 USE parallel_gemm_api, ONLY: parallel_gemm
46 USE physcon, ONLY: pascal
47 USE qs_core_energies, ONLY: calculate_ptrace
48 USE qs_core_matrices, ONLY: core_matrices,&
49 kinetic_energy_matrix
50 USE qs_environment_types, ONLY: get_qs_env,&
51 qs_environment_type
52 USE qs_force_types, ONLY: qs_force_type
53 USE qs_ks_types, ONLY: qs_ks_env_type
54 USE qs_mo_types, ONLY: deallocate_mo_set,&
55 get_mo_set,&
56 mo_set_type
57 USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
58 USE qs_overlap, ONLY: build_overlap_matrix
59 USE qs_rho_types, ONLY: qs_rho_get,&
60 qs_rho_type
61 USE trexio_utils, ONLY: read_trexio
62 USE virial_methods, ONLY: one_third_sum_diag
63 USE virial_types, ONLY: virial_type
64#include "./base/base_uses.f90"
65
66 IMPLICIT NONE
67
68 PRIVATE
69
70! *** Global parameters ***
71
72 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'ec_external'
73
74 PUBLIC :: ec_ext_energy, matrix_r_forces
75
76CONTAINS
77
78! **************************************************************************************************
79!> \brief External energy method
80!> \param qs_env ...
81!> \param ec_env ...
82!> \param calculate_forces ...
83!> \par History
84!> 10.2024 created
85!> \author JGH
86! **************************************************************************************************
87 SUBROUTINE ec_ext_energy(qs_env, ec_env, calculate_forces)
88 TYPE(qs_environment_type), POINTER :: qs_env
89 TYPE(energy_correction_type), POINTER :: ec_env
90 LOGICAL, INTENT(IN) :: calculate_forces
91
92 CHARACTER(len=*), PARAMETER :: routinen = 'ec_ext_energy'
93
94 INTEGER :: funit, handle, ia, ispin, iter, nao, &
95 nocc, ns, nsample, nspins, unit_nr
96 INTEGER, ALLOCATABLE, DIMENSION(:) :: state
97 REAL(kind=dp) :: focc
98 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: hmat, hnum, rnum
99 TYPE(cp_fm_struct_type), POINTER :: fm_struct, h_struct
100 TYPE(cp_fm_type) :: h_fm
101 TYPE(cp_fm_type), DIMENSION(:), POINTER :: cpmos, mo_occ, mo_ref
102 TYPE(cp_fm_type), POINTER :: mo_coeff
103 TYPE(cp_logger_type), POINTER :: logger
104 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
105 TYPE(dft_control_type), POINTER :: dft_control
106 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
107
108 CALL timeset(routinen, handle)
109
110 CALL get_qs_env(qs_env, dft_control=dft_control)
111 nspins = dft_control%nspins
112
113 logger => cp_get_default_logger()
114 IF (logger%para_env%is_source()) THEN
115 unit_nr = cp_logger_get_default_unit_nr(logger, local=.true.)
116 ELSE
117 unit_nr = -1
118 END IF
119
120 ec_env%etotal = 0.0_dp
121 ec_env%ex = 0.0_dp
122 ec_env%exc = 0.0_dp
123 ec_env%ehartree = 0.0_dp
124
125 CALL get_qs_env(qs_env, mos=mos)
126 ALLOCATE (cpmos(nspins), mo_ref(nspins), mo_occ(nspins))
127
128 CALL cp_fm_release(ec_env%mo_occ)
129 CALL cp_fm_release(ec_env%cpmos)
130 IF (ec_env%debug_external) THEN
131 !
132 DO ispin = 1, nspins
133 CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, homo=nocc)
134 NULLIFY (fm_struct)
135 CALL cp_fm_struct_create(fm_struct, ncol_global=nocc, &
136 template_fmstruct=mo_coeff%matrix_struct)
137 CALL cp_fm_create(cpmos(ispin), fm_struct)
138 CALL cp_fm_set_all(cpmos(ispin), 0.0_dp)
139 CALL cp_fm_create(mo_ref(ispin), fm_struct)
140 CALL cp_fm_set_all(mo_ref(ispin), 0.0_dp)
141 CALL cp_fm_create(mo_occ(ispin), fm_struct)
142 CALL cp_fm_to_fm(mo_coeff, mo_occ(ispin), nocc)
143 CALL cp_fm_struct_release(fm_struct)
144 END DO
145 !
146 ec_env%mo_occ => mo_ref
147 CALL ec_ext_debug(qs_env, ec_env, calculate_forces, unit_nr)
148 !
149 IF (ec_env%do_error) THEN
150 CALL cp_fm_get_info(cpmos(1), nrow_global=nao)
151 CALL cp_fm_struct_create(h_struct, nrow_global=nao, ncol_global=nao, &
152 template_fmstruct=cpmos(1)%matrix_struct)
153 CALL cp_fm_create(h_fm, h_struct)
154 CALL copy_dbcsr_to_fm(ec_env%matrix_h(1, 1)%matrix, h_fm)
155 CALL cp_fm_struct_release(h_struct)
156 ALLOCATE (hmat(nao, nao))
157 CALL cp_fm_get_submatrix(h_fm, hmat, 1, 1, nao, nao)
158 CALL cp_fm_release(h_fm)
159 IF (unit_nr > 1) THEN
160 nsample = 5
161 WRITE (unit_nr, '(/,T2,A)') &
162 " Write EXTERNAL Response Error file: "//trim(ec_env%exresperr_fn)
163 WRITE (unit_nr, '(T2,A,I6)') " Number of Error samples is: ", nsample
164 CALL open_file(ec_env%exresperr_fn, file_status="REPLACE", file_action="WRITE", &
165 file_form="FORMATTED", unit_number=funit)
166 ALLOCATE (rnum(nao, nao), hnum(nao, nao))
167 WRITE (funit, '(A)') " CP2K "
168 WRITE (funit, *) nsample
169 CALL random_seed(size=ns)
170 ALLOCATE (state(ns))
171 DO ia = 1, ns
172 state(ia) = nint(271808156._dp*sin(5.357_dp*ia))
173 END DO
174 CALL random_seed(put=state)
175 CALL random_number(rnum)
176 DO iter = 1, nsample
177 DO ispin = 1, nspins
178 WRITE (funit, *) nao, nao
179 CALL random_number(rnum)
180 hnum(1:nao, 1:nao) = rnum(1:nao, 1:nao) + transpose(rnum(1:nao, 1:nao))
181 hnum(1:nao, 1:nao) = (hnum(1:nao, 1:nao) - 1.0_dp)*1.0e-3_dp
182 rnum(1:nao, 1:nao) = hnum(1:nao, 1:nao) + hmat(1:nao, 1:nao)
183 DO ia = 1, nao
184 WRITE (funit, *) rnum(ia, 1:nao)
185 END DO
186 END DO
187 END DO
188 DEALLOCATE (rnum, hnum, state)
189 CALL close_file(funit)
190 END IF
191 DEALLOCATE (hmat)
192 END IF
193 !
194 IF (calculate_forces) THEN
195 focc = 2.0_dp
196 IF (nspins == 1) focc = 4.0_dp
197 DO ispin = 1, nspins
198 CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, homo=nocc)
199 CALL cp_dbcsr_sm_fm_multiply(ec_env%matrix_h(1, 1)%matrix, ec_env%mo_occ(ispin), &
200 cpmos(ispin), nocc, &
201 alpha=focc, beta=0.0_dp)
202 END DO
203 END IF
204 ec_env%cpmos => cpmos
205 ELSE
206 DO ispin = 1, nspins
207 CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, homo=nocc)
208 NULLIFY (fm_struct)
209 CALL cp_fm_struct_create(fm_struct, ncol_global=nocc, &
210 template_fmstruct=mo_coeff%matrix_struct)
211 CALL cp_fm_create(cpmos(ispin), fm_struct)
212 CALL cp_fm_set_all(cpmos(ispin), 0.0_dp)
213 CALL cp_fm_create(mo_occ(ispin), fm_struct)
214 CALL cp_fm_to_fm(mo_coeff, mo_occ(ispin), nocc)
215 CALL cp_fm_create(mo_ref(ispin), fm_struct)
216 CALL cp_fm_set_all(mo_ref(ispin), 0.0_dp)
217 CALL cp_fm_struct_release(fm_struct)
218 END DO
219
220 ! get external information
221 CALL ec_ext_interface(qs_env, ec_env%exresp_fn, mo_occ, mo_ref, cpmos, calculate_forces, unit_nr)
222 ec_env%mo_occ => mo_ref
223 ec_env%cpmos => cpmos
224 END IF
225
226 IF (calculate_forces) THEN
227 ! check for orbital rotations
228 CALL get_qs_env(qs_env, matrix_s=matrix_s)
229 DO ispin = 1, nspins
230 CALL align_vectors(ec_env%cpmos(ispin), ec_env%mo_occ(ispin), mo_occ(ispin), &
231 matrix_s(1)%matrix, ec_env%orbrot_index, ec_env%phase_index, unit_nr)
232 END DO
233 ! set up matrices for response
234 CALL ec_ext_setup(qs_env, ec_env, .true., unit_nr)
235 ELSE
236 CALL ec_ext_setup(qs_env, ec_env, .false., unit_nr)
237 END IF
238
239 CALL cp_fm_release(mo_occ)
240
241 CALL timestop(handle)
242
243 END SUBROUTINE ec_ext_energy
244
245! **************************************************************************************************
246
247! **************************************************************************************************
248!> \brief ...
249!> \param qs_env ...
250!> \param trexio_fn ...
251!> \param mo_occ ...
252!> \param mo_ref ...
253!> \param cpmos ...
254!> \param calculate_forces ...
255!> \param unit_nr ...
256! **************************************************************************************************
257 SUBROUTINE ec_ext_interface(qs_env, trexio_fn, mo_occ, mo_ref, cpmos, calculate_forces, unit_nr)
258 TYPE(qs_environment_type), POINTER :: qs_env
259 CHARACTER(LEN=*) :: trexio_fn
260 TYPE(cp_fm_type), DIMENSION(:), POINTER :: mo_occ, mo_ref, cpmos
261 LOGICAL, INTENT(IN) :: calculate_forces
262 INTEGER, INTENT(IN) :: unit_nr
263
264 CHARACTER(LEN=*), PARAMETER :: routinen = 'ec_ext_interface'
265
266 INTEGER :: handle, ispin, nao, nmos, nocc(2), nspins
267 REAL(kind=dp) :: focc
268 TYPE(cp_fm_type), POINTER :: mo_coeff
269 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: energy_derivative
270 TYPE(dft_control_type), POINTER :: dft_control
271 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos_trexio
272 TYPE(mp_para_env_type), POINTER :: para_env
273
274 CALL timeset(routinen, handle)
275
276 CALL get_qs_env(qs_env=qs_env, dft_control=dft_control, para_env=para_env)
277
278 nspins = dft_control%nspins
279 nocc = 0
280 DO ispin = 1, nspins
281 CALL cp_fm_get_info(mo_occ(ispin), nrow_global=nao, ncol_global=nocc(ispin))
282 END DO
283
284 IF (unit_nr > 0) THEN
285 WRITE (unit_nr, '(T2,A)') " Read EXTERNAL Response from file: "//trim(trexio_fn)
286 END IF
287 ALLOCATE (mos_trexio(nspins))
288 IF (calculate_forces) THEN
289 NULLIFY (energy_derivative)
290 CALL dbcsr_allocate_matrix_set(energy_derivative, nspins)
291 !
292 CALL read_trexio(qs_env, trexio_filename=trexio_fn, &
293 mo_set_trexio=mos_trexio, &
294 energy_derivative=energy_derivative)
295 !
296 focc = 2.0_dp
297 IF (nspins == 1) focc = 4.0_dp
298 DO ispin = 1, nspins
299 CALL get_mo_set(mo_set=mos_trexio(ispin), mo_coeff=mo_coeff, homo=nmos)
300 CALL cp_dbcsr_sm_fm_multiply(energy_derivative(ispin)%matrix, mo_coeff, &
301 cpmos(ispin), ncol=nmos, alpha=focc, beta=0.0_dp)
302 END DO
303 !
304 CALL dbcsr_deallocate_matrix_set(energy_derivative)
305 ELSE
306 CALL read_trexio(qs_env, trexio_filename=trexio_fn, &
307 mo_set_trexio=mos_trexio)
308 END IF
309 !
310 DO ispin = 1, nspins
311 CALL get_mo_set(mo_set=mos_trexio(ispin), mo_coeff=mo_coeff, homo=nmos)
312 CALL cp_fm_to_fm(mo_coeff, mo_ref(ispin), nmos)
313 CALL deallocate_mo_set(mos_trexio(ispin))
314 END DO
315 DEALLOCATE (mos_trexio)
316
317 CALL timestop(handle)
318
319 END SUBROUTINE ec_ext_interface
320
321! **************************************************************************************************
322
323! **************************************************************************************************
324!> \brief ...
325!> \param qs_env ...
326!> \param ec_env ...
327!> \param calculate_forces ...
328!> \param unit_nr ...
329! **************************************************************************************************
330 SUBROUTINE ec_ext_debug(qs_env, ec_env, calculate_forces, unit_nr)
331 TYPE(qs_environment_type), POINTER :: qs_env
332 TYPE(energy_correction_type), POINTER :: ec_env
333 LOGICAL, INTENT(IN) :: calculate_forces
334 INTEGER, INTENT(IN) :: unit_nr
335
336 CHARACTER(LEN=*), PARAMETER :: routinen = 'ec_ext_debug'
337
338 CHARACTER(LEN=default_string_length) :: headline
339 INTEGER :: handle, ispin, nocc, nspins
340 TYPE(cp_fm_type), POINTER :: mo_coeff
341 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_h, matrix_p, matrix_s
342 TYPE(dft_control_type), POINTER :: dft_control
343 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
344 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
345 POINTER :: sab_orb
346 TYPE(qs_rho_type), POINTER :: rho
347
348 CALL timeset(routinen, handle)
349
350 CALL get_qs_env(qs_env=qs_env, &
351 dft_control=dft_control, &
352 sab_orb=sab_orb, &
353 rho=rho, &
354 matrix_s_kp=matrix_s, &
355 matrix_h_kp=matrix_h)
356
357 nspins = dft_control%nspins
358 CALL get_qs_env(qs_env, mos=mos)
359 DO ispin = 1, nspins
360 CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, homo=nocc)
361 CALL cp_fm_to_fm(mo_coeff, ec_env%mo_occ(ispin), nocc)
362 END DO
363
364 ! Core Hamiltonian matrix
365 IF (ASSOCIATED(ec_env%matrix_h)) CALL dbcsr_deallocate_matrix_set(ec_env%matrix_h)
366 CALL dbcsr_allocate_matrix_set(ec_env%matrix_h, 1, 1)
367 headline = "CORE HAMILTONIAN MATRIX"
368 ALLOCATE (ec_env%matrix_h(1, 1)%matrix)
369 CALL dbcsr_create(ec_env%matrix_h(1, 1)%matrix, name=trim(headline), &
370 template=matrix_h(1, 1)%matrix, matrix_type=dbcsr_type_symmetric)
371 CALL cp_dbcsr_alloc_block_from_nbl(ec_env%matrix_h(1, 1)%matrix, sab_orb)
372 CALL dbcsr_copy(ec_env%matrix_h(1, 1)%matrix, matrix_h(1, 1)%matrix)
373
374 ! Get density matrix of reference calculation
375 CALL qs_rho_get(rho, rho_ao_kp=matrix_p)
376 ! Use Core energy as model energy
377 CALL calculate_ptrace(ec_env%matrix_h, matrix_p, ec_env%ex, nspins)
378
379 IF (calculate_forces) THEN
380 ! force of model energy
381 CALL ec_debug_force(qs_env, matrix_p, unit_nr)
382 END IF
383
384 CALL timestop(handle)
385
386 END SUBROUTINE ec_ext_debug
387
388! **************************************************************************************************
389!> \brief ...
390!> \param qs_env ...
391!> \param matrix_p ...
392!> \param unit_nr ...
393! **************************************************************************************************
394 SUBROUTINE ec_debug_force(qs_env, matrix_p, unit_nr)
395 TYPE(qs_environment_type), POINTER :: qs_env
396 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_p
397 INTEGER, INTENT(IN) :: unit_nr
398
399 CHARACTER(LEN=*), PARAMETER :: routinen = 'ec_debug_force'
400
401 INTEGER :: handle, iounit, nder, nimages
402 LOGICAL :: calculate_forces, debug_forces, &
403 debug_stress, use_virial
404 REAL(kind=dp) :: fconv
405 REAL(kind=dp), DIMENSION(3, 3) :: stdeb, sttot
406 TYPE(cell_type), POINTER :: cell
407 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: scrm
408 TYPE(dft_control_type), POINTER :: dft_control
409 TYPE(mp_para_env_type), POINTER :: para_env
410 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
411 POINTER :: sab_orb
412 TYPE(virial_type), POINTER :: virial
413
414 CALL timeset(routinen, handle)
415
416 debug_forces = .true.
417 debug_stress = .true.
418 iounit = unit_nr
419
420 calculate_forces = .true.
421
422 ! no k-points possible
423 CALL get_qs_env(qs_env=qs_env, &
424 cell=cell, &
425 dft_control=dft_control, &
426 para_env=para_env, &
427 virial=virial)
428 nimages = dft_control%nimages
429 IF (nimages /= 1) THEN
430 cpabort("K-points not implemented")
431 END IF
432
433 ! check for virial
434 use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
435
436 fconv = 1.0e-9_dp*pascal/cell%deth
437 IF (debug_stress .AND. use_virial) THEN
438 sttot = virial%pv_virial
439 END IF
440
441 ! initialize src matrix
442 NULLIFY (scrm)
443 CALL dbcsr_allocate_matrix_set(scrm, 1, 1)
444 ALLOCATE (scrm(1, 1)%matrix)
445 CALL dbcsr_create(scrm(1, 1)%matrix, template=matrix_p(1, 1)%matrix)
446 CALL get_qs_env(qs_env=qs_env, sab_orb=sab_orb)
447 CALL cp_dbcsr_alloc_block_from_nbl(scrm(1, 1)%matrix, sab_orb)
448
449 ! kinetic energy
450 CALL kinetic_energy_matrix(qs_env, matrixkp_t=scrm, matrix_p=matrix_p, &
451 calculate_forces=calculate_forces, &
452 debug_forces=debug_forces, debug_stress=debug_stress)
453
454 nder = 1
455 CALL core_matrices(qs_env, scrm, matrix_p, calculate_forces, nder, &
456 debug_forces=debug_forces, debug_stress=debug_stress)
457
458 IF (debug_stress .AND. use_virial) THEN
459 stdeb = fconv*(virial%pv_virial - sttot)
460 CALL para_env%sum(stdeb)
461 IF (iounit > 0) WRITE (unit=iounit, fmt="(T2,A,T41,2(1X,ES19.11))") &
462 'STRESS| Stress Pout*dHcore ', one_third_sum_diag(stdeb), det_3x3(stdeb)
463 IF (iounit > 0) WRITE (unit=iounit, fmt="(T2,A,T41,2(1X,ES19.11))") ' '
464 END IF
465
466 ! delete scr matrix
467 CALL dbcsr_deallocate_matrix_set(scrm)
468
469 CALL timestop(handle)
470
471 END SUBROUTINE ec_debug_force
472
473! **************************************************************************************************
474
475! **************************************************************************************************
476!> \brief ...
477!> \param qs_env ...
478!> \param ec_env ...
479!> \param calc_forces ...
480!> \param unit_nr ...
481! **************************************************************************************************
482 SUBROUTINE ec_ext_setup(qs_env, ec_env, calc_forces, unit_nr)
483 TYPE(qs_environment_type), POINTER :: qs_env
484 TYPE(energy_correction_type), POINTER :: ec_env
485 LOGICAL, INTENT(IN) :: calc_forces
486 INTEGER, INTENT(IN) :: unit_nr
487
488 CHARACTER(LEN=*), PARAMETER :: routinen = 'ec_ext_setup'
489
490 CHARACTER(LEN=default_string_length) :: headline
491 INTEGER :: handle, ispin, nao, nocc, nspins
492 REAL(kind=dp) :: a_max, c_max
493 TYPE(cp_fm_struct_type), POINTER :: fm_struct, mat_struct
494 TYPE(cp_fm_type) :: emat, ksmo, smo
495 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_h, matrix_ks, matrix_p, matrix_s
496 TYPE(dft_control_type), POINTER :: dft_control
497 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
498 POINTER :: sab_orb
499 TYPE(qs_rho_type), POINTER :: rho
500
501 CALL timeset(routinen, handle)
502
503 CALL get_qs_env(qs_env=qs_env, &
504 dft_control=dft_control, &
505 sab_orb=sab_orb, &
506 rho=rho, &
507 matrix_s_kp=matrix_s, &
508 matrix_ks_kp=matrix_ks, &
509 matrix_h_kp=matrix_h)
510
511 nspins = dft_control%nspins
512
513 ! KS Hamiltonian matrix
514 IF (ASSOCIATED(ec_env%matrix_ks)) CALL dbcsr_deallocate_matrix_set(ec_env%matrix_ks)
515 CALL dbcsr_allocate_matrix_set(ec_env%matrix_ks, nspins, 1)
516 headline = "HAMILTONIAN MATRIX"
517 DO ispin = 1, nspins
518 ALLOCATE (ec_env%matrix_ks(ispin, 1)%matrix)
519 CALL dbcsr_create(ec_env%matrix_ks(ispin, 1)%matrix, name=trim(headline), &
520 template=matrix_ks(ispin, 1)%matrix, matrix_type=dbcsr_type_symmetric)
521 CALL cp_dbcsr_alloc_block_from_nbl(ec_env%matrix_ks(ispin, 1)%matrix, sab_orb)
522 CALL dbcsr_copy(ec_env%matrix_ks(ispin, 1)%matrix, matrix_ks(ispin, 1)%matrix)
523 END DO
524
525 ! Overlap matrix
526 IF (ASSOCIATED(ec_env%matrix_s)) CALL dbcsr_deallocate_matrix_set(ec_env%matrix_s)
527 CALL dbcsr_allocate_matrix_set(ec_env%matrix_s, 1, 1)
528 headline = "OVERLAP MATRIX"
529 ALLOCATE (ec_env%matrix_s(1, 1)%matrix)
530 CALL dbcsr_create(ec_env%matrix_s(1, 1)%matrix, name=trim(headline), &
531 template=matrix_s(1, 1)%matrix, matrix_type=dbcsr_type_symmetric)
532 CALL cp_dbcsr_alloc_block_from_nbl(ec_env%matrix_s(1, 1)%matrix, sab_orb)
533 CALL dbcsr_copy(ec_env%matrix_s(1, 1)%matrix, matrix_s(1, 1)%matrix)
534
535 ! density matrix
536 ! Get density matrix of reference calculation
537 CALL qs_rho_get(rho, rho_ao_kp=matrix_p)
538 IF (ASSOCIATED(ec_env%matrix_p)) CALL dbcsr_deallocate_matrix_set(ec_env%matrix_p)
539 CALL dbcsr_allocate_matrix_set(ec_env%matrix_p, nspins, 1)
540 headline = "DENSITY MATRIX"
541 DO ispin = 1, nspins
542 ALLOCATE (ec_env%matrix_p(ispin, 1)%matrix)
543 CALL dbcsr_create(ec_env%matrix_p(ispin, 1)%matrix, name=trim(headline), &
544 template=matrix_p(ispin, 1)%matrix, matrix_type=dbcsr_type_symmetric)
545 CALL cp_dbcsr_alloc_block_from_nbl(ec_env%matrix_p(ispin, 1)%matrix, sab_orb)
546 CALL dbcsr_copy(ec_env%matrix_p(ispin, 1)%matrix, matrix_p(ispin, 1)%matrix)
547 END DO
548
549 IF (calc_forces) THEN
550 ! energy weighted density matrix
551 ! for security, we recalculate W here (stored in qs_env)
552 IF (ASSOCIATED(ec_env%matrix_w)) CALL dbcsr_deallocate_matrix_set(ec_env%matrix_w)
553 CALL dbcsr_allocate_matrix_set(ec_env%matrix_w, nspins, 1)
554 headline = "ENERGY WEIGHTED DENSITY MATRIX"
555 DO ispin = 1, nspins
556 ALLOCATE (ec_env%matrix_w(ispin, 1)%matrix)
557 CALL dbcsr_create(ec_env%matrix_w(ispin, 1)%matrix, name=trim(headline), &
558 template=matrix_p(ispin, 1)%matrix, matrix_type=dbcsr_type_symmetric)
559 CALL cp_dbcsr_alloc_block_from_nbl(ec_env%matrix_w(ispin, 1)%matrix, sab_orb)
560 CALL dbcsr_set(ec_env%matrix_w(ispin, 1)%matrix, 0.0_dp)
561 END DO
562
563 ! hz matrix
564 IF (ASSOCIATED(ec_env%matrix_hz)) CALL dbcsr_deallocate_matrix_set(ec_env%matrix_hz)
565 CALL dbcsr_allocate_matrix_set(ec_env%matrix_hz, nspins)
566 headline = "Hz MATRIX"
567 DO ispin = 1, nspins
568 ALLOCATE (ec_env%matrix_hz(ispin)%matrix)
569 CALL dbcsr_create(ec_env%matrix_hz(ispin)%matrix, name=trim(headline), &
570 template=matrix_s(1, 1)%matrix, matrix_type=dbcsr_type_symmetric)
571 CALL cp_dbcsr_alloc_block_from_nbl(ec_env%matrix_hz(ispin)%matrix, sab_orb)
572 CALL dbcsr_set(ec_env%matrix_hz(ispin)%matrix, 0.0_dp)
573 END DO
574
575 ! Test for consistency of orbitals and KS matrix
576 DO ispin = 1, nspins
577 mat_struct => ec_env%mo_occ(ispin)%matrix_struct
578 CALL cp_fm_create(ksmo, mat_struct)
579 CALL cp_fm_get_info(ksmo, nrow_global=nao, ncol_global=nocc)
580 CALL cp_dbcsr_sm_fm_multiply(ec_env%matrix_ks(ispin, 1)%matrix, ec_env%mo_occ(ispin), &
581 ksmo, nocc, alpha=1.0_dp, beta=0.0_dp)
582 CALL cp_fm_create(smo, mat_struct)
583 CALL cp_dbcsr_sm_fm_multiply(ec_env%matrix_s(1, 1)%matrix, ec_env%mo_occ(ispin), &
584 smo, nocc, alpha=1.0_dp, beta=0.0_dp)
585 CALL cp_fm_struct_create(fm_struct, ncol_global=nocc, nrow_global=nocc, &
586 template_fmstruct=mat_struct)
587 CALL cp_fm_create(emat, fm_struct)
588 CALL parallel_gemm('T', 'N', nocc, nocc, nao, 1.0_dp, ec_env%mo_occ(ispin), ksmo, 0.0_dp, emat)
589 CALL parallel_gemm('N', 'N', nao, nocc, nocc, -1.0_dp, smo, emat, 1.0_dp, ksmo)
590 CALL cp_fm_maxabsval(ksmo, a_max)
591 CALL cp_fm_struct_release(fm_struct)
592 CALL cp_fm_release(smo)
593 CALL cp_fm_release(ksmo)
594 CALL cp_fm_release(emat)
595 CALL cp_fm_maxabsval(ec_env%mo_occ(ispin), c_max)
596 IF (unit_nr > 0) THEN
597 WRITE (unit_nr, "(T3,A,T50,I2,T61,F20.12)") "External:: Max value of MO coeficients", ispin, c_max
598 WRITE (unit_nr, "(T3,A,T50,I2,T61,F20.12)") "External:: Max value of MO gradients", ispin, a_max
599 END IF
600 END DO
601 END IF
602
603 CALL timestop(handle)
604
605 END SUBROUTINE ec_ext_setup
606
607! **************************************************************************************************
608!> \brief ...
609!> \param cpmos ...
610!> \param mo_ref ...
611!> \param mo_occ ...
612!> \param matrix_s ...
613!> \param orbrot_index ...
614!> \param phase_index ...
615!> \param unit_nr ...
616! **************************************************************************************************
617 SUBROUTINE align_vectors(cpmos, mo_ref, mo_occ, matrix_s, orbrot_index, phase_index, unit_nr)
618 TYPE(cp_fm_type), INTENT(IN) :: cpmos, mo_ref, mo_occ
619 TYPE(dbcsr_type), POINTER :: matrix_s
620 REAL(kind=dp), INTENT(OUT) :: orbrot_index, phase_index
621 INTEGER, INTENT(IN) :: unit_nr
622
623 CHARACTER(LEN=*), PARAMETER :: routinen = 'align_vectors'
624
625 INTEGER :: handle, i, nao, nocc, scg
626 REAL(kind=dp) :: a_max
627 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: diag
628 TYPE(cp_fm_struct_type), POINTER :: fm_struct, mat_struct
629 TYPE(cp_fm_type) :: emat, smo
630
631 CALL timeset(routinen, handle)
632
633 mat_struct => cpmos%matrix_struct
634 CALL cp_fm_create(smo, mat_struct)
635 CALL cp_fm_get_info(smo, nrow_global=nao, ncol_global=nocc)
636 CALL cp_dbcsr_sm_fm_multiply(matrix_s, mo_occ, smo, nocc, alpha=1.0_dp, beta=0.0_dp)
637 CALL cp_fm_struct_create(fm_struct, ncol_global=nocc, nrow_global=nocc, &
638 template_fmstruct=mat_struct)
639 CALL cp_fm_create(emat, fm_struct)
640 CALL parallel_gemm('T', 'N', nocc, nocc, nao, 1.0_dp, mo_ref, smo, 0.0_dp, emat)
641 CALL parallel_gemm('N', 'N', nao, nocc, nocc, 1.0_dp, cpmos, emat, 0.0_dp, smo)
642 CALL cp_fm_to_fm(smo, cpmos)
643 CALL cp_fm_to_fm(mo_occ, mo_ref)
644 !
645 ALLOCATE (diag(nocc))
646 CALL cp_fm_get_diag(emat, diag)
647 a_max = nocc - sum(diag)
648 scg = 0
649 DO i = 1, nocc
650 IF (abs(diag(i) + 1.0_dp) < 0.001) scg = scg + 1
651 END DO
652 IF (unit_nr > 0) THEN
653 WRITE (unit_nr, "(T3,A,T61,F20.8)") "External:: Orbital rotation index", a_max
654 WRITE (unit_nr, "(T3,A,T71,I10)") "External:: Number of orbital phase changes", scg
655 END IF
656 orbrot_index = a_max
657 phase_index = real(scg, kind=dp)
658
659 DEALLOCATE (diag)
660 CALL cp_fm_struct_release(fm_struct)
661 CALL cp_fm_release(smo)
662 CALL cp_fm_release(emat)
663
664 CALL timestop(handle)
665
666 END SUBROUTINE align_vectors
667
668! **************************************************************************************************
669!> \brief ...
670!> \param qs_env ...
671!> \param cpmos ...
672!> \param mo_occ ...
673!> \param matrix_r ...
674!> \param unit_nr ...
675!> \param debug_forces ...
676!> \param debug_stress ...
677! **************************************************************************************************
678 SUBROUTINE matrix_r_forces(qs_env, cpmos, mo_occ, matrix_r, unit_nr, &
679 debug_forces, debug_stress)
680 TYPE(qs_environment_type), POINTER :: qs_env
681 TYPE(cp_fm_type), DIMENSION(:), POINTER :: cpmos, mo_occ
682 TYPE(dbcsr_type), POINTER :: matrix_r
683 INTEGER, INTENT(IN) :: unit_nr
684 LOGICAL, INTENT(IN), OPTIONAL :: debug_forces, debug_stress
685
686 CHARACTER(LEN=*), PARAMETER :: routinen = 'matrix_r_forces'
687
688 INTEGER :: handle, iounit, ispin, nao, nocc, nspins
689 LOGICAL :: my_debug_forces, my_debug_stress, &
690 use_virial
691 REAL(kind=dp) :: fconv, focc
692 REAL(kind=dp), DIMENSION(3) :: fodeb
693 REAL(kind=dp), DIMENSION(3, 3) :: stdeb
694 TYPE(cell_type), POINTER :: cell
695 TYPE(cp_fm_struct_type), POINTER :: fm_struct, mat_struct
696 TYPE(cp_fm_type) :: chcmat, rcvec
697 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: scrm
698 TYPE(dft_control_type), POINTER :: dft_control
699 TYPE(mp_para_env_type), POINTER :: para_env
700 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
701 POINTER :: sab_orb
702 TYPE(qs_force_type), DIMENSION(:), POINTER :: force
703 TYPE(qs_ks_env_type), POINTER :: ks_env
704 TYPE(virial_type), POINTER :: virial
705
706 CALL timeset(routinen, handle)
707
708 my_debug_forces = .true.
709 my_debug_stress = .true.
710 IF (PRESENT(debug_forces)) my_debug_forces = debug_forces
711 IF (PRESENT(debug_stress)) my_debug_stress = debug_stress
712 iounit = unit_nr
713
714 nspins = SIZE(mo_occ)
715 focc = 1.0_dp
716 IF (nspins == 1) focc = 2.0_dp
717 focc = 0.25_dp*focc
718
719 CALL dbcsr_set(matrix_r, 0.0_dp)
720 DO ispin = 1, nspins
721 CALL cp_fm_get_info(cpmos(ispin), matrix_struct=fm_struct, nrow_global=nao, ncol_global=nocc)
722 CALL cp_fm_create(rcvec, fm_struct)
723 CALL cp_fm_struct_create(mat_struct, nrow_global=nocc, ncol_global=nocc, template_fmstruct=fm_struct)
724 CALL cp_fm_create(chcmat, mat_struct)
725 CALL parallel_gemm("T", "N", nocc, nocc, nao, 1.0_dp, mo_occ(ispin), cpmos(ispin), 0.0_dp, chcmat)
726 CALL parallel_gemm("N", "N", nao, nocc, nocc, 1.0_dp, mo_occ(ispin), chcmat, 0.0_dp, rcvec)
727 CALL cp_dbcsr_plus_fm_fm_t(matrix_r, matrix_v=rcvec, matrix_g=mo_occ(ispin), ncol=nocc, alpha=focc)
728 CALL cp_fm_struct_release(mat_struct)
729 CALL cp_fm_release(rcvec)
730 CALL cp_fm_release(chcmat)
731 END DO
732
733 CALL get_qs_env(qs_env=qs_env, &
734 cell=cell, &
735 dft_control=dft_control, &
736 force=force, &
737 ks_env=ks_env, &
738 sab_orb=sab_orb, &
739 para_env=para_env, &
740 virial=virial)
741 ! check for virial
742 use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
743 fconv = 1.0e-9_dp*pascal/cell%deth
744
745 IF (my_debug_forces) fodeb(1:3) = force(1)%overlap(1:3, 1)
746 IF (my_debug_stress .AND. use_virial) stdeb = virial%pv_overlap
747 NULLIFY (scrm)
748 CALL build_overlap_matrix(ks_env, matrix_s=scrm, &
749 matrix_name="OVERLAP MATRIX", &
750 basis_type_a="ORB", basis_type_b="ORB", &
751 sab_nl=sab_orb, calculate_forces=.true., &
752 matrix_p=matrix_r)
753 IF (my_debug_forces) THEN
754 fodeb(1:3) = force(1)%overlap(1:3, 1) - fodeb(1:3)
755 CALL para_env%sum(fodeb)
756 IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Wz*dS ", fodeb
757 END IF
758 IF (my_debug_stress .AND. use_virial) THEN
759 stdeb = fconv*(virial%pv_overlap - stdeb)
760 CALL para_env%sum(stdeb)
761 IF (iounit > 0) WRITE (unit=iounit, fmt="(T2,A,T41,2(1X,ES19.11))") &
762 'STRESS| Wz ', one_third_sum_diag(stdeb), det_3x3(stdeb)
763 END IF
764 CALL dbcsr_deallocate_matrix_set(scrm)
765
766 CALL timestop(handle)
767
768 END SUBROUTINE matrix_r_forces
769
770END MODULE ec_external
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:89
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:84
mathlib::det_3x3
Definition mathlib.F:70
parallel_gemm_api::parallel_gemm
Definition parallel_gemm_api.F:39
qs_core_energies::calculate_ptrace
Definition qs_core_energies.F:61
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition cp_control_types.F:12
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_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_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1194
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::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_operations::cp_dbcsr_plus_fm_fm_t
subroutine, public cp_dbcsr_plus_fm_fm_t(sparse_matrix, matrix_v, matrix_g, ncol, alpha, keep_sparsity, symmetry_mode)
performs the multiplication sparse_matrix+dense_mat*dens_mat^T if matrix_g is not explicitly given,...
Definition cp_dbcsr_operations.F:695
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:311
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:122
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:591
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:1087
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp, nrow, ncol, set_zero)
creates a new full matrix with the given structure
Definition cp_fm_types.F:169
cp_fm_types::cp_fm_maxabsval
subroutine, public cp_fm_maxabsval(matrix, a_max, ir_max, ic_max)
find the maximum absolute value of the matrix element maxval(abs(matrix))
Definition cp_fm_types.F:1135
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:556
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:972
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_unit_nr
recursive integer function, public cp_logger_get_default_unit_nr(logger, local, skip_not_ionode)
asks the default unit number of the given logger. try to use cp_logger_get_unit_nr
Definition cp_log_handling.F:567
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
ec_env_types
Types needed for a for a Energy Correction.
Definition ec_env_types.F:14
ec_external
Routines for an external energy correction on top of a Kohn-Sham calculation.
Definition ec_external.F:14
ec_external::ec_ext_energy
subroutine, public ec_ext_energy(qs_env, ec_env, calculate_forces)
External energy method.
Definition ec_external.F:88
ec_external::matrix_r_forces
subroutine, public matrix_r_forces(qs_env, cpmos, mo_occ, matrix_r, unit_nr, debug_forces, debug_stress)
...
Definition ec_external.F:680
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
mathlib
Collection of simple mathematical functions and subroutines.
Definition mathlib.F:15
mathlib::diag
subroutine, public diag(n, a, d, v)
Diagonalize matrix a. The eigenvalues are returned in vector d and the eigenvectors are returned in m...
Definition mathlib.F:1504
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
parallel_gemm_api
basic linear algebra operations for full matrixes
Definition parallel_gemm_api.F:14
physcon
Definition of physical constants:
Definition physcon.F:68
physcon::pascal
real(kind=dp), parameter, public pascal
Definition physcon.F:174
qs_core_energies
Calculation of the energies concerning the core charge distribution.
Definition qs_core_energies.F:14
qs_core_matrices
Calculation of the core Hamiltonian integral matrix <a|H|b> over Cartesian Gaussian-type functions.
Definition qs_core_matrices.F:69
qs_core_matrices::kinetic_energy_matrix
subroutine, public kinetic_energy_matrix(qs_env, matrixkp_t, matrix_t, matrix_p, matrix_name, calculate_forces, nderivative, sab_orb, eps_filter, basis_type, debug_forces, debug_stress)
Calculate kinetic energy matrix and possible relativistic correction.
Definition qs_core_matrices.F:396
qs_core_matrices::core_matrices
subroutine, public core_matrices(qs_env, matrix_h, matrix_p, calculate_forces, nder, ec_env, dcdr_env, ec_env_matrices, basis_type, debug_forces, debug_stress, atcore)
...
Definition qs_core_matrices.F:142
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_force_types
Definition qs_force_types.F:13
qs_ks_types
Definition qs_ks_types.F:15
qs_mo_types
Definition and initialisation of the mo data type.
Definition qs_mo_types.F:22
qs_mo_types::deallocate_mo_set
subroutine, public deallocate_mo_set(mo_set)
Deallocate a wavefunction data structure.
Definition qs_mo_types.F:354
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:399
qs_neighbor_list_types
Define the neighbor list data types and the corresponding functionality.
Definition qs_neighbor_list_types.F:17
qs_overlap
Calculation of overlap matrix, its derivatives and forces.
Definition qs_overlap.F:19
qs_overlap::build_overlap_matrix
subroutine, public build_overlap_matrix(ks_env, matrix_s, matrixkp_s, matrix_name, nderivative, basis_type_a, basis_type_b, sab_nl, calculate_forces, matrix_p, matrixkp_p)
Calculation of the overlap matrix over Cartesian Gaussian functions.
Definition qs_overlap.F:120
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
trexio_utils
The module to read/write TREX IO files for interfacing CP2K with other programs.
Definition trexio_utils.F:14
trexio_utils::read_trexio
subroutine, public read_trexio(qs_env, trexio_filename, mo_set_trexio, energy_derivative)
Read a trexio file.
Definition trexio_utils.F:1076
virial_methods
Definition virial_methods.F:12
virial_methods::one_third_sum_diag
pure real(kind=dp) function, public one_third_sum_diag(a)
...
Definition virial_methods.F:244
virial_types
Definition virial_types.F:13
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:60
cp_control_types::dft_control_type
Definition cp_control_types.F:631
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:115
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
ec_env_types::energy_correction_type
Contains information on the energy correction functional for KG.
Definition ec_env_types.F:60
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:743
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:220
qs_force_types::qs_force_type
Definition qs_force_types.F:28
qs_ks_types::qs_ks_env_type
calculation environment to calculate the ks matrix, holds all the needed vars. assumes that the core ...
Definition qs_ks_types.F:137
qs_mo_types::mo_set_type
Definition qs_mo_types.F:47
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
virial_types::virial_type
Definition virial_types.F:26