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ec_external.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2025 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_add,&
18 dbcsr_copy,&
19 dbcsr_create,&
20 dbcsr_p_type,&
21 dbcsr_set,&
22 dbcsr_type,&
23 dbcsr_type_symmetric
24 USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
25 USE cp_dbcsr_operations, ONLY: 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_fm_struct, ONLY: cp_fm_struct_create,&
30 cp_fm_struct_release,&
31 cp_fm_struct_type
32 USE cp_fm_types, ONLY: cp_fm_create,&
33 cp_fm_get_diag,&
34 cp_fm_get_info,&
35 cp_fm_maxabsval,&
36 cp_fm_release,&
37 cp_fm_set_all,&
38 cp_fm_to_fm,&
39 cp_fm_type
40 USE cp_log_handling, ONLY: cp_get_default_logger,&
41 cp_logger_get_default_unit_nr,&
42 cp_logger_type
43 USE ec_env_types, ONLY: energy_correction_type
44 USE kinds, ONLY: default_string_length,&
45 dp
46 USE mathlib, ONLY: det_3x3
47 USE message_passing, ONLY: mp_para_env_type
48 USE parallel_gemm_api, ONLY: parallel_gemm
49 USE physcon, ONLY: pascal
50 USE qs_core_energies, ONLY: calculate_ptrace
51 USE qs_core_matrices, ONLY: core_matrices,&
52 kinetic_energy_matrix
53 USE qs_environment_types, ONLY: get_qs_env,&
54 qs_environment_type
55 USE qs_force_types, ONLY: qs_force_type
56 USE qs_ks_types, ONLY: qs_ks_env_type
57 USE qs_mo_types, ONLY: deallocate_mo_set,&
58 get_mo_set,&
59 mo_set_type
60 USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
61 USE qs_overlap, ONLY: build_overlap_matrix
62 USE qs_rho_types, ONLY: qs_rho_get,&
63 qs_rho_type
64 USE trexio_utils, ONLY: read_trexio
65 USE virial_methods, ONLY: one_third_sum_diag
66 USE virial_types, ONLY: virial_type
67#include "./base/base_uses.f90"
68
69 IMPLICIT NONE
70
71 PRIVATE
72
73! *** Global parameters ***
74
75 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'ec_external'
76
77 PUBLIC :: ec_ext_energy
78
79CONTAINS
80
81! **************************************************************************************************
82!> \brief External energy method
83!> \param qs_env ...
84!> \param ec_env ...
85!> \param calculate_forces ...
86!> \par History
87!> 10.2024 created
88!> \author JGH
89! **************************************************************************************************
90 SUBROUTINE ec_ext_energy(qs_env, ec_env, calculate_forces)
91 TYPE(qs_environment_type), POINTER :: qs_env
92 TYPE(energy_correction_type), POINTER :: ec_env
93 LOGICAL, INTENT(IN) :: calculate_forces
94
95 CHARACTER(len=*), PARAMETER :: routinen = 'ec_ext_energy'
96
97 INTEGER :: handle, ispin, nocc, nspins, unit_nr
98 REAL(kind=dp) :: focc
99 TYPE(cp_fm_struct_type), POINTER :: fm_struct
100 TYPE(cp_fm_type), DIMENSION(:), POINTER :: cpmos, mo_occ, mo_ref
101 TYPE(cp_fm_type), POINTER :: mo_coeff
102 TYPE(cp_logger_type), POINTER :: logger
103 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
104 TYPE(dft_control_type), POINTER :: dft_control
105 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
106
107 CALL timeset(routinen, handle)
108
109 CALL get_qs_env(qs_env, dft_control=dft_control)
110 nspins = dft_control%nspins
111
112 logger => cp_get_default_logger()
113 IF (logger%para_env%is_source()) THEN
114 unit_nr = cp_logger_get_default_unit_nr(logger, local=.true.)
115 ELSE
116 unit_nr = -1
117 END IF
118
119 ec_env%etotal = 0.0_dp
120 ec_env%ex = 0.0_dp
121 ec_env%exc = 0.0_dp
122 ec_env%ehartree = 0.0_dp
123
124 CALL get_qs_env(qs_env, mos=mos)
125 ALLOCATE (cpmos(nspins), mo_ref(nspins), mo_occ(nspins))
126
127 CALL cp_fm_release(ec_env%mo_occ)
128 CALL cp_fm_release(ec_env%cpmos)
129 IF (ec_env%debug_external) THEN
130 !
131 DO ispin = 1, nspins
132 CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, homo=nocc)
133 NULLIFY (fm_struct)
134 CALL cp_fm_struct_create(fm_struct, ncol_global=nocc, &
135 template_fmstruct=mo_coeff%matrix_struct)
136 CALL cp_fm_create(cpmos(ispin), fm_struct)
137 CALL cp_fm_set_all(cpmos(ispin), 0.0_dp)
138 CALL cp_fm_create(mo_ref(ispin), fm_struct)
139 CALL cp_fm_set_all(mo_ref(ispin), 0.0_dp)
140 CALL cp_fm_create(mo_occ(ispin), fm_struct)
141 CALL cp_fm_to_fm(mo_coeff, mo_occ(ispin), nocc)
142 CALL cp_fm_struct_release(fm_struct)
143 END DO
144 !
145 ec_env%mo_occ => mo_ref
146 CALL ec_ext_debug(qs_env, ec_env, calculate_forces, unit_nr)
147 !
148 IF (calculate_forces) THEN
149 focc = 2.0_dp
150 IF (nspins == 1) focc = 4.0_dp
151 DO ispin = 1, nspins
152 CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, homo=nocc)
153 CALL cp_dbcsr_sm_fm_multiply(ec_env%matrix_h(1, 1)%matrix, ec_env%mo_occ(ispin), &
154 cpmos(ispin), nocc, &
155 alpha=focc, beta=0.0_dp)
156 END DO
157 END IF
158 ec_env%cpmos => cpmos
159 ELSE
160 DO ispin = 1, nspins
161 CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, homo=nocc)
162 NULLIFY (fm_struct)
163 CALL cp_fm_struct_create(fm_struct, ncol_global=nocc, &
164 template_fmstruct=mo_coeff%matrix_struct)
165 CALL cp_fm_create(cpmos(ispin), fm_struct)
166 CALL cp_fm_set_all(cpmos(ispin), 0.0_dp)
167 CALL cp_fm_create(mo_occ(ispin), fm_struct)
168 CALL cp_fm_to_fm(mo_coeff, mo_occ(ispin), nocc)
169 CALL cp_fm_create(mo_ref(ispin), fm_struct)
170 CALL cp_fm_set_all(mo_ref(ispin), 0.0_dp)
171 CALL cp_fm_struct_release(fm_struct)
172 END DO
173
174 ! get external information
175 CALL ec_ext_interface(qs_env, ec_env%exresp_fn, mo_occ, mo_ref, cpmos, calculate_forces, unit_nr)
176 ec_env%mo_occ => mo_ref
177 ec_env%cpmos => cpmos
178 END IF
179
180 IF (calculate_forces) THEN
181 ! check for orbital rotations
182 CALL get_qs_env(qs_env, matrix_s=matrix_s)
183 DO ispin = 1, nspins
184 CALL align_vectors(ec_env%cpmos(ispin), ec_env%mo_occ(ispin), mo_occ(ispin), &
185 matrix_s(1)%matrix, unit_nr)
186 END DO
187 ! set up matrices for response
188 CALL ec_ext_setup(qs_env, ec_env, .true., unit_nr)
189 ! orthogonality force
190 CALL matrix_r_forces(qs_env, ec_env%cpmos, ec_env%mo_occ, &
191 ec_env%matrix_w(1, 1)%matrix, unit_nr)
192 ELSE
193 CALL ec_ext_setup(qs_env, ec_env, .false., unit_nr)
194 END IF
195
196 CALL cp_fm_release(mo_occ)
197
198 CALL timestop(handle)
199
200 END SUBROUTINE ec_ext_energy
201
202! **************************************************************************************************
203
204! **************************************************************************************************
205!> \brief ...
206!> \param qs_env ...
207!> \param trexio_fn ...
208!> \param mo_occ ...
209!> \param mo_ref ...
210!> \param cpmos ...
211!> \param calculate_forces ...
212!> \param unit_nr ...
213! **************************************************************************************************
214 SUBROUTINE ec_ext_interface(qs_env, trexio_fn, mo_occ, mo_ref, cpmos, calculate_forces, unit_nr)
215 TYPE(qs_environment_type), POINTER :: qs_env
216 CHARACTER(LEN=*) :: trexio_fn
217 TYPE(cp_fm_type), DIMENSION(:), POINTER :: mo_occ, mo_ref, cpmos
218 LOGICAL, INTENT(IN) :: calculate_forces
219 INTEGER, INTENT(IN) :: unit_nr
220
221 CHARACTER(LEN=*), PARAMETER :: routinen = 'ec_ext_interface'
222
223 INTEGER :: handle, ispin, nao, nmos, nocc(2), nspins
224 REAL(kind=dp) :: focc
225 TYPE(cp_fm_type), POINTER :: mo_coeff
226 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: energy_derivative
227 TYPE(dft_control_type), POINTER :: dft_control
228 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos_trexio
229 TYPE(mp_para_env_type), POINTER :: para_env
230
231 CALL timeset(routinen, handle)
232
233 CALL get_qs_env(qs_env=qs_env, dft_control=dft_control, para_env=para_env)
234
235 nspins = dft_control%nspins
236 nocc = 0
237 DO ispin = 1, nspins
238 CALL cp_fm_get_info(mo_occ(ispin), nrow_global=nao, ncol_global=nocc(ispin))
239 END DO
240
241 IF (unit_nr > 0) THEN
242 WRITE (unit_nr, '(T2,A)') " Read EXTERNAL Response from file: "//trim(trexio_fn)
243 END IF
244 ALLOCATE (mos_trexio(nspins))
245 IF (calculate_forces) THEN
246 NULLIFY (energy_derivative)
247 CALL dbcsr_allocate_matrix_set(energy_derivative, nspins)
248 !
249 CALL read_trexio(qs_env, trexio_filename=trexio_fn, &
250 mo_set_trexio=mos_trexio, &
251 energy_derivative=energy_derivative)
252 !
253 focc = 2.0_dp
254 IF (nspins == 1) focc = 4.0_dp
255 DO ispin = 1, nspins
256 CALL get_mo_set(mo_set=mos_trexio(ispin), mo_coeff=mo_coeff, homo=nmos)
257 CALL cp_dbcsr_sm_fm_multiply(energy_derivative(ispin)%matrix, mo_coeff, &
258 cpmos(ispin), ncol=nmos, alpha=focc, beta=0.0_dp)
259 END DO
260 !
261 CALL dbcsr_deallocate_matrix_set(energy_derivative)
262 ELSE
263 CALL read_trexio(qs_env, trexio_filename=trexio_fn, &
264 mo_set_trexio=mos_trexio)
265 END IF
266 !
267 DO ispin = 1, nspins
268 CALL get_mo_set(mo_set=mos_trexio(ispin), mo_coeff=mo_coeff, homo=nmos)
269 CALL cp_fm_to_fm(mo_coeff, mo_ref(ispin), nmos)
270 CALL deallocate_mo_set(mos_trexio(ispin))
271 END DO
272 DEALLOCATE (mos_trexio)
273
274 CALL timestop(handle)
275
276 END SUBROUTINE ec_ext_interface
277
278! **************************************************************************************************
279
280! **************************************************************************************************
281!> \brief ...
282!> \param qs_env ...
283!> \param ec_env ...
284!> \param calculate_forces ...
285!> \param unit_nr ...
286! **************************************************************************************************
287 SUBROUTINE ec_ext_debug(qs_env, ec_env, calculate_forces, unit_nr)
288 TYPE(qs_environment_type), POINTER :: qs_env
289 TYPE(energy_correction_type), POINTER :: ec_env
290 LOGICAL, INTENT(IN) :: calculate_forces
291 INTEGER, INTENT(IN) :: unit_nr
292
293 CHARACTER(LEN=*), PARAMETER :: routinen = 'ec_ext_debug'
294
295 CHARACTER(LEN=default_string_length) :: headline
296 INTEGER :: handle, ispin, nocc, nspins
297 TYPE(cp_fm_type), POINTER :: mo_coeff
298 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_h, matrix_p, matrix_s
299 TYPE(dft_control_type), POINTER :: dft_control
300 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
301 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
302 POINTER :: sab_orb
303 TYPE(qs_rho_type), POINTER :: rho
304
305 CALL timeset(routinen, handle)
306
307 CALL get_qs_env(qs_env=qs_env, &
308 dft_control=dft_control, &
309 sab_orb=sab_orb, &
310 rho=rho, &
311 matrix_s_kp=matrix_s, &
312 matrix_h_kp=matrix_h)
313
314 nspins = dft_control%nspins
315 CALL get_qs_env(qs_env, mos=mos)
316 DO ispin = 1, nspins
317 CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, homo=nocc)
318 CALL cp_fm_to_fm(mo_coeff, ec_env%mo_occ(ispin), nocc)
319 END DO
320
321 ! Core Hamiltonian matrix
322 IF (ASSOCIATED(ec_env%matrix_h)) CALL dbcsr_deallocate_matrix_set(ec_env%matrix_h)
323 CALL dbcsr_allocate_matrix_set(ec_env%matrix_h, 1, 1)
324 headline = "CORE HAMILTONIAN MATRIX"
325 ALLOCATE (ec_env%matrix_h(1, 1)%matrix)
326 CALL dbcsr_create(ec_env%matrix_h(1, 1)%matrix, name=trim(headline), &
327 template=matrix_h(1, 1)%matrix, matrix_type=dbcsr_type_symmetric)
328 CALL cp_dbcsr_alloc_block_from_nbl(ec_env%matrix_h(1, 1)%matrix, sab_orb)
329 CALL dbcsr_copy(ec_env%matrix_h(1, 1)%matrix, matrix_h(1, 1)%matrix)
330
331 ! Get density matrix of reference calculation
332 CALL qs_rho_get(rho, rho_ao_kp=matrix_p)
333 ! Use Core energy as model energy
334 CALL calculate_ptrace(ec_env%matrix_h, matrix_p, ec_env%ex, nspins)
335
336 IF (calculate_forces) THEN
337 ! force of model energy
338 CALL ec_debug_force(qs_env, matrix_p, unit_nr)
339 END IF
340
341 CALL timestop(handle)
342
343 END SUBROUTINE ec_ext_debug
344
345! **************************************************************************************************
346!> \brief ...
347!> \param qs_env ...
348!> \param matrix_p ...
349!> \param unit_nr ...
350! **************************************************************************************************
351 SUBROUTINE ec_debug_force(qs_env, matrix_p, unit_nr)
352 TYPE(qs_environment_type), POINTER :: qs_env
353 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_p
354 INTEGER, INTENT(IN) :: unit_nr
355
356 CHARACTER(LEN=*), PARAMETER :: routinen = 'ec_debug_force'
357
358 INTEGER :: handle, iounit, nder, nimages
359 LOGICAL :: calculate_forces, debug_forces, &
360 debug_stress, use_virial
361 REAL(kind=dp) :: fconv
362 REAL(kind=dp), DIMENSION(3, 3) :: stdeb, sttot
363 TYPE(cell_type), POINTER :: cell
364 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: scrm
365 TYPE(dft_control_type), POINTER :: dft_control
366 TYPE(mp_para_env_type), POINTER :: para_env
367 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
368 POINTER :: sab_orb
369 TYPE(virial_type), POINTER :: virial
370
371 CALL timeset(routinen, handle)
372
373 debug_forces = .true.
374 debug_stress = .true.
375 iounit = unit_nr
376
377 calculate_forces = .true.
378
379 ! no k-points possible
380 CALL get_qs_env(qs_env=qs_env, &
381 cell=cell, &
382 dft_control=dft_control, &
383 para_env=para_env, &
384 virial=virial)
385 nimages = dft_control%nimages
386 IF (nimages /= 1) THEN
387 cpabort("K-points not implemented")
388 END IF
389
390 ! check for virial
391 use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
392
393 fconv = 1.0e-9_dp*pascal/cell%deth
394 IF (debug_stress .AND. use_virial) THEN
395 sttot = virial%pv_virial
396 END IF
397
398 ! check for GAPW/GAPW_XC
399 IF (dft_control%qs_control%gapw .OR. dft_control%qs_control%gapw_xc) THEN
400 cpabort("GAPW not implemented")
401 END IF
402
403 ! initialize src matrix
404 NULLIFY (scrm)
405 CALL dbcsr_allocate_matrix_set(scrm, 1, 1)
406 ALLOCATE (scrm(1, 1)%matrix)
407 CALL dbcsr_create(scrm(1, 1)%matrix, template=matrix_p(1, 1)%matrix)
408 CALL get_qs_env(qs_env=qs_env, sab_orb=sab_orb)
409 CALL cp_dbcsr_alloc_block_from_nbl(scrm(1, 1)%matrix, sab_orb)
410
411 ! kinetic energy
412 CALL kinetic_energy_matrix(qs_env, matrixkp_t=scrm, matrix_p=matrix_p, &
413 calculate_forces=calculate_forces, &
414 debug_forces=debug_forces, debug_stress=debug_stress)
415
416 nder = 1
417 CALL core_matrices(qs_env, scrm, matrix_p, calculate_forces, nder, &
418 debug_forces=debug_forces, debug_stress=debug_stress)
419
420 IF (debug_stress .AND. use_virial) THEN
421 stdeb = fconv*(virial%pv_virial - sttot)
422 CALL para_env%sum(stdeb)
423 IF (iounit > 0) WRITE (unit=iounit, fmt="(T2,A,T41,2(1X,ES19.11))") &
424 'STRESS| Stress Pout*dHcore ', one_third_sum_diag(stdeb), det_3x3(stdeb)
425 IF (iounit > 0) WRITE (unit=iounit, fmt="(T2,A,T41,2(1X,ES19.11))") ' '
426 END IF
427
428 ! delete scr matrix
429 CALL dbcsr_deallocate_matrix_set(scrm)
430
431 CALL timestop(handle)
432
433 END SUBROUTINE ec_debug_force
434
435! **************************************************************************************************
436
437! **************************************************************************************************
438!> \brief ...
439!> \param qs_env ...
440!> \param ec_env ...
441!> \param calc_forces ...
442!> \param unit_nr ...
443! **************************************************************************************************
444 SUBROUTINE ec_ext_setup(qs_env, ec_env, calc_forces, unit_nr)
445 TYPE(qs_environment_type), POINTER :: qs_env
446 TYPE(energy_correction_type), POINTER :: ec_env
447 LOGICAL, INTENT(IN) :: calc_forces
448 INTEGER, INTENT(IN) :: unit_nr
449
450 CHARACTER(LEN=*), PARAMETER :: routinen = 'ec_ext_setup'
451
452 CHARACTER(LEN=default_string_length) :: headline
453 INTEGER :: handle, ispin, nao, nocc, nspins
454 REAL(kind=dp) :: a_max, c_max
455 TYPE(cp_fm_struct_type), POINTER :: fm_struct, mat_struct
456 TYPE(cp_fm_type) :: emat, ksmo, smo
457 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_h, matrix_ks, matrix_p, matrix_s
458 TYPE(dft_control_type), POINTER :: dft_control
459 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
460 POINTER :: sab_orb
461 TYPE(qs_rho_type), POINTER :: rho
462
463 CALL timeset(routinen, handle)
464
465 CALL get_qs_env(qs_env=qs_env, &
466 dft_control=dft_control, &
467 sab_orb=sab_orb, &
468 rho=rho, &
469 matrix_s_kp=matrix_s, &
470 matrix_ks_kp=matrix_ks, &
471 matrix_h_kp=matrix_h)
472
473 nspins = dft_control%nspins
474
475 ! KS Hamiltonian matrix
476 IF (ASSOCIATED(ec_env%matrix_ks)) CALL dbcsr_deallocate_matrix_set(ec_env%matrix_ks)
477 CALL dbcsr_allocate_matrix_set(ec_env%matrix_ks, nspins, 1)
478 headline = "HAMILTONIAN MATRIX"
479 DO ispin = 1, nspins
480 ALLOCATE (ec_env%matrix_ks(ispin, 1)%matrix)
481 CALL dbcsr_create(ec_env%matrix_ks(ispin, 1)%matrix, name=trim(headline), &
482 template=matrix_ks(ispin, 1)%matrix, matrix_type=dbcsr_type_symmetric)
483 CALL cp_dbcsr_alloc_block_from_nbl(ec_env%matrix_ks(ispin, 1)%matrix, sab_orb)
484 CALL dbcsr_copy(ec_env%matrix_ks(ispin, 1)%matrix, matrix_ks(ispin, 1)%matrix)
485 END DO
486
487 ! Overlap matrix
488 IF (ASSOCIATED(ec_env%matrix_s)) CALL dbcsr_deallocate_matrix_set(ec_env%matrix_s)
489 CALL dbcsr_allocate_matrix_set(ec_env%matrix_s, 1, 1)
490 headline = "OVERLAP MATRIX"
491 ALLOCATE (ec_env%matrix_s(1, 1)%matrix)
492 CALL dbcsr_create(ec_env%matrix_s(1, 1)%matrix, name=trim(headline), &
493 template=matrix_s(1, 1)%matrix, matrix_type=dbcsr_type_symmetric)
494 CALL cp_dbcsr_alloc_block_from_nbl(ec_env%matrix_s(1, 1)%matrix, sab_orb)
495 CALL dbcsr_copy(ec_env%matrix_s(1, 1)%matrix, matrix_s(1, 1)%matrix)
496
497 ! density matrix
498 ! Get density matrix of reference calculation
499 CALL qs_rho_get(rho, rho_ao_kp=matrix_p)
500 IF (ASSOCIATED(ec_env%matrix_p)) CALL dbcsr_deallocate_matrix_set(ec_env%matrix_p)
501 CALL dbcsr_allocate_matrix_set(ec_env%matrix_p, nspins, 1)
502 headline = "DENSITY MATRIX"
503 DO ispin = 1, nspins
504 ALLOCATE (ec_env%matrix_p(ispin, 1)%matrix)
505 CALL dbcsr_create(ec_env%matrix_p(ispin, 1)%matrix, name=trim(headline), &
506 template=matrix_p(ispin, 1)%matrix, matrix_type=dbcsr_type_symmetric)
507 CALL cp_dbcsr_alloc_block_from_nbl(ec_env%matrix_p(ispin, 1)%matrix, sab_orb)
508 CALL dbcsr_copy(ec_env%matrix_p(ispin, 1)%matrix, matrix_p(ispin, 1)%matrix)
509 END DO
510
511 IF (calc_forces) THEN
512 ! energy weighted density matrix
513 ! for security, we recalculate W here (stored in qs_env)
514 IF (ASSOCIATED(ec_env%matrix_w)) CALL dbcsr_deallocate_matrix_set(ec_env%matrix_w)
515 CALL dbcsr_allocate_matrix_set(ec_env%matrix_w, nspins, 1)
516 headline = "ENERGY WEIGHTED DENSITY MATRIX"
517 DO ispin = 1, nspins
518 ALLOCATE (ec_env%matrix_w(ispin, 1)%matrix)
519 CALL dbcsr_create(ec_env%matrix_w(ispin, 1)%matrix, name=trim(headline), &
520 template=matrix_p(ispin, 1)%matrix, matrix_type=dbcsr_type_symmetric)
521 CALL cp_dbcsr_alloc_block_from_nbl(ec_env%matrix_w(ispin, 1)%matrix, sab_orb)
522 CALL dbcsr_set(ec_env%matrix_w(ispin, 1)%matrix, 0.0_dp)
523 END DO
524
525 ! hz matrix
526 IF (ASSOCIATED(ec_env%matrix_hz)) CALL dbcsr_deallocate_matrix_set(ec_env%matrix_hz)
527 CALL dbcsr_allocate_matrix_set(ec_env%matrix_hz, nspins)
528 headline = "Hz MATRIX"
529 DO ispin = 1, nspins
530 ALLOCATE (ec_env%matrix_hz(ispin)%matrix)
531 CALL dbcsr_create(ec_env%matrix_hz(ispin)%matrix, name=trim(headline), &
532 template=matrix_s(1, 1)%matrix, matrix_type=dbcsr_type_symmetric)
533 CALL cp_dbcsr_alloc_block_from_nbl(ec_env%matrix_hz(ispin)%matrix, sab_orb)
534 CALL dbcsr_set(ec_env%matrix_hz(ispin)%matrix, 0.0_dp)
535 END DO
536
537 ! Test for consistency of orbitals and KS matrix
538 DO ispin = 1, nspins
539 mat_struct => ec_env%mo_occ(ispin)%matrix_struct
540 CALL cp_fm_create(ksmo, mat_struct)
541 CALL cp_fm_get_info(ksmo, nrow_global=nao, ncol_global=nocc)
542 CALL cp_dbcsr_sm_fm_multiply(ec_env%matrix_ks(ispin, 1)%matrix, ec_env%mo_occ(ispin), &
543 ksmo, nocc, alpha=1.0_dp, beta=0.0_dp)
544 CALL cp_fm_create(smo, mat_struct)
545 CALL cp_dbcsr_sm_fm_multiply(ec_env%matrix_s(1, 1)%matrix, ec_env%mo_occ(ispin), &
546 smo, nocc, alpha=1.0_dp, beta=0.0_dp)
547 CALL cp_fm_struct_create(fm_struct, ncol_global=nocc, nrow_global=nocc, &
548 template_fmstruct=mat_struct)
549 CALL cp_fm_create(emat, fm_struct)
550 CALL parallel_gemm('T', 'N', nocc, nocc, nao, 1.0_dp, ec_env%mo_occ(ispin), ksmo, 0.0_dp, emat)
551 CALL parallel_gemm('N', 'N', nao, nocc, nocc, -1.0_dp, smo, emat, 1.0_dp, ksmo)
552 CALL cp_fm_maxabsval(ksmo, a_max)
553 CALL cp_fm_struct_release(fm_struct)
554 CALL cp_fm_release(smo)
555 CALL cp_fm_release(ksmo)
556 CALL cp_fm_release(emat)
557 CALL cp_fm_maxabsval(ec_env%mo_occ(ispin), c_max)
558 IF (unit_nr > 0) THEN
559 WRITE (unit_nr, "(T3,A,T50,I2,T61,F20.12)") "External:: Max value of MO coeficients", ispin, c_max
560 WRITE (unit_nr, "(T3,A,T50,I2,T61,F20.12)") "External:: Max value of MO gradients", ispin, a_max
561 END IF
562 END DO
563 END IF
564
565 CALL timestop(handle)
566
567 END SUBROUTINE ec_ext_setup
568
569! **************************************************************************************************
570!> \brief ...
571!> \param cpmos ...
572!> \param mo_ref ...
573!> \param mo_occ ...
574!> \param matrix_s ...
575!> \param unit_nr ...
576! **************************************************************************************************
577 SUBROUTINE align_vectors(cpmos, mo_ref, mo_occ, matrix_s, unit_nr)
578 TYPE(cp_fm_type), INTENT(IN) :: cpmos, mo_ref, mo_occ
579 TYPE(dbcsr_type), POINTER :: matrix_s
580 INTEGER, INTENT(IN) :: unit_nr
581
582 CHARACTER(LEN=*), PARAMETER :: routinen = 'align_vectors'
583
584 INTEGER :: handle, i, nao, nocc, scg
585 REAL(kind=dp) :: a_max
586 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: diag
587 TYPE(cp_fm_struct_type), POINTER :: fm_struct, mat_struct
588 TYPE(cp_fm_type) :: emat, smo
589
590 CALL timeset(routinen, handle)
591
592 mat_struct => cpmos%matrix_struct
593 CALL cp_fm_create(smo, mat_struct)
594 CALL cp_fm_get_info(smo, nrow_global=nao, ncol_global=nocc)
595 CALL cp_dbcsr_sm_fm_multiply(matrix_s, mo_occ, smo, nocc, alpha=1.0_dp, beta=0.0_dp)
596 CALL cp_fm_struct_create(fm_struct, ncol_global=nocc, nrow_global=nocc, &
597 template_fmstruct=mat_struct)
598 CALL cp_fm_create(emat, fm_struct)
599 CALL parallel_gemm('T', 'N', nocc, nocc, nao, 1.0_dp, mo_ref, smo, 0.0_dp, emat)
600 CALL parallel_gemm('N', 'N', nao, nocc, nocc, 1.0_dp, cpmos, emat, 0.0_dp, smo)
601 CALL cp_fm_to_fm(smo, cpmos)
602 CALL cp_fm_to_fm(mo_occ, mo_ref)
603 !
604 ALLOCATE (diag(nocc))
605 CALL cp_fm_get_diag(emat, diag)
606 a_max = nocc - sum(diag)
607 scg = 0
608 DO i = 1, nocc
609 IF (abs(diag(i) + 1.0_dp) < 0.001) scg = scg + 1
610 END DO
611 IF (unit_nr > 0) THEN
612 WRITE (unit_nr, "(T3,A,T61,F20.8)") "External:: Orbital rotation index", a_max
613 WRITE (unit_nr, "(T3,A,T71,I10)") "External:: Number of orbital phase changes", scg
614 END IF
615
616 DEALLOCATE (diag)
617 CALL cp_fm_struct_release(fm_struct)
618 CALL cp_fm_release(smo)
619 CALL cp_fm_release(emat)
620
621 CALL timestop(handle)
622
623 END SUBROUTINE align_vectors
624
625! **************************************************************************************************
626!> \brief ...
627!> \param qs_env ...
628!> \param matrix_w ...
629!> \param unit_nr ...
630! **************************************************************************************************
631 SUBROUTINE matrix_w_forces(qs_env, matrix_w, unit_nr)
632 TYPE(qs_environment_type), POINTER :: qs_env
633 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_w
634 INTEGER, INTENT(IN) :: unit_nr
635
636 CHARACTER(LEN=*), PARAMETER :: routinen = 'matrix_w_forces'
637
638 INTEGER :: handle, iounit, nder, nimages
639 LOGICAL :: debug_forces, debug_stress, use_virial
640 REAL(kind=dp) :: fconv
641 REAL(kind=dp), DIMENSION(3) :: fodeb
642 REAL(kind=dp), DIMENSION(3, 3) :: stdeb, sttot
643 TYPE(cell_type), POINTER :: cell
644 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: scrm
645 TYPE(dft_control_type), POINTER :: dft_control
646 TYPE(mp_para_env_type), POINTER :: para_env
647 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
648 POINTER :: sab_orb
649 TYPE(qs_force_type), DIMENSION(:), POINTER :: force
650 TYPE(qs_ks_env_type), POINTER :: ks_env
651 TYPE(virial_type), POINTER :: virial
652
653 CALL timeset(routinen, handle)
654
655 debug_forces = .true.
656 debug_stress = .true.
657
658 iounit = unit_nr
659
660 ! no k-points possible
661 CALL get_qs_env(qs_env=qs_env, &
662 cell=cell, &
663 dft_control=dft_control, &
664 force=force, &
665 ks_env=ks_env, &
666 sab_orb=sab_orb, &
667 para_env=para_env, &
668 virial=virial)
669 nimages = dft_control%nimages
670 IF (nimages /= 1) THEN
671 cpabort("K-points not implemented")
672 END IF
673
674 ! check for virial
675 use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
676
677 fconv = 1.0e-9_dp*pascal/cell%deth
678 IF (debug_stress .AND. use_virial) THEN
679 sttot = virial%pv_virial
680 END IF
681
682 ! initialize src matrix
683 NULLIFY (scrm)
684 CALL dbcsr_allocate_matrix_set(scrm, 1, 1)
685 ALLOCATE (scrm(1, 1)%matrix)
686 CALL dbcsr_create(scrm(1, 1)%matrix, template=matrix_w(1, 1)%matrix)
687 CALL cp_dbcsr_alloc_block_from_nbl(scrm(1, 1)%matrix, sab_orb)
688
689 nder = 1
690 IF (SIZE(matrix_w, 1) == 2) THEN
691 CALL dbcsr_add(matrix_w(1, 1)%matrix, matrix_w(2, 1)%matrix, &
692 alpha_scalar=1.0_dp, beta_scalar=1.0_dp)
693 END IF
694
695 ! Overlap and kinetic energy matrices
696 IF (debug_forces) fodeb(1:3) = force(1)%overlap(1:3, 1)
697 IF (debug_stress .AND. use_virial) stdeb = virial%pv_overlap
698 CALL build_overlap_matrix(ks_env, matrixkp_s=scrm, &
699 matrix_name="OVERLAP MATRIX", &
700 basis_type_a="ORB", &
701 basis_type_b="ORB", &
702 sab_nl=sab_orb, calculate_forces=.true., &
703 matrixkp_p=matrix_w)
704
705 IF (debug_forces) THEN
706 fodeb(1:3) = force(1)%overlap(1:3, 1) - fodeb(1:3)
707 CALL para_env%sum(fodeb)
708 IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Wout*dS ", fodeb
709 END IF
710 IF (debug_stress .AND. use_virial) THEN
711 stdeb = fconv*(virial%pv_overlap - stdeb)
712 CALL para_env%sum(stdeb)
713 IF (iounit > 0) WRITE (unit=iounit, fmt="(T2,A,T41,2(1X,ES19.11))") &
714 'STRESS| Wout*dS', one_third_sum_diag(stdeb), det_3x3(stdeb)
715 END IF
716 IF (SIZE(matrix_w, 1) == 2) THEN
717 CALL dbcsr_add(matrix_w(1, 1)%matrix, matrix_w(2, 1)%matrix, &
718 alpha_scalar=1.0_dp, beta_scalar=-1.0_dp)
719 END IF
720
721 ! delete scrm matrix
722 CALL dbcsr_deallocate_matrix_set(scrm)
723
724 CALL timestop(handle)
725
726 END SUBROUTINE matrix_w_forces
727
728! **************************************************************************************************
729!> \brief ...
730!> \param qs_env ...
731!> \param cpmos ...
732!> \param mo_occ ...
733!> \param matrix_r ...
734!> \param unit_nr ...
735! **************************************************************************************************
736 SUBROUTINE matrix_r_forces(qs_env, cpmos, mo_occ, matrix_r, unit_nr)
737 TYPE(qs_environment_type), POINTER :: qs_env
738 TYPE(cp_fm_type), DIMENSION(:), POINTER :: cpmos, mo_occ
739 TYPE(dbcsr_type), POINTER :: matrix_r
740 INTEGER, INTENT(IN) :: unit_nr
741
742 CHARACTER(LEN=*), PARAMETER :: routinen = 'matrix_r_forces'
743
744 INTEGER :: handle, iounit, ispin, nao, nocc, nspins
745 LOGICAL :: debug_forces, debug_stress, use_virial
746 REAL(kind=dp) :: fconv, focc
747 REAL(kind=dp), DIMENSION(3) :: fodeb
748 REAL(kind=dp), DIMENSION(3, 3) :: stdeb
749 TYPE(cell_type), POINTER :: cell
750 TYPE(cp_fm_struct_type), POINTER :: fm_struct, mat_struct
751 TYPE(cp_fm_type) :: chcmat, rcvec
752 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: scrm
753 TYPE(dft_control_type), POINTER :: dft_control
754 TYPE(mp_para_env_type), POINTER :: para_env
755 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
756 POINTER :: sab_orb
757 TYPE(qs_force_type), DIMENSION(:), POINTER :: force
758 TYPE(qs_ks_env_type), POINTER :: ks_env
759 TYPE(virial_type), POINTER :: virial
760
761 CALL timeset(routinen, handle)
762
763 debug_forces = .true.
764 debug_stress = .true.
765 iounit = unit_nr
766
767 nspins = SIZE(mo_occ)
768 focc = 1.0_dp
769 IF (nspins == 1) focc = 2.0_dp
770 focc = 0.25_dp*focc
771
772 CALL dbcsr_set(matrix_r, 0.0_dp)
773 DO ispin = 1, nspins
774 CALL cp_fm_get_info(cpmos(ispin), matrix_struct=fm_struct, nrow_global=nao, ncol_global=nocc)
775 CALL cp_fm_create(rcvec, fm_struct)
776 CALL cp_fm_struct_create(mat_struct, nrow_global=nocc, ncol_global=nocc, template_fmstruct=fm_struct)
777 CALL cp_fm_create(chcmat, mat_struct)
778 CALL parallel_gemm("T", "N", nocc, nocc, nao, 1.0_dp, mo_occ(ispin), cpmos(ispin), 0.0_dp, chcmat)
779 CALL parallel_gemm("N", "N", nao, nocc, nocc, 1.0_dp, mo_occ(ispin), chcmat, 0.0_dp, rcvec)
780 CALL cp_dbcsr_plus_fm_fm_t(matrix_r, matrix_v=rcvec, matrix_g=mo_occ(ispin), ncol=nocc, alpha=focc)
781 CALL cp_fm_struct_release(mat_struct)
782 CALL cp_fm_release(rcvec)
783 CALL cp_fm_release(chcmat)
784 END DO
785
786 CALL get_qs_env(qs_env=qs_env, &
787 cell=cell, &
788 dft_control=dft_control, &
789 force=force, &
790 ks_env=ks_env, &
791 sab_orb=sab_orb, &
792 para_env=para_env, &
793 virial=virial)
794 ! check for virial
795 use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
796 fconv = 1.0e-9_dp*pascal/cell%deth
797
798 IF (debug_forces) fodeb(1:3) = force(1)%overlap(1:3, 1)
799 IF (debug_stress .AND. use_virial) stdeb = virial%pv_overlap
800 NULLIFY (scrm)
801 CALL build_overlap_matrix(ks_env, matrix_s=scrm, &
802 matrix_name="OVERLAP MATRIX", &
803 basis_type_a="ORB", basis_type_b="ORB", &
804 sab_nl=sab_orb, calculate_forces=.true., &
805 matrix_p=matrix_r)
806 IF (debug_forces) THEN
807 fodeb(1:3) = force(1)%overlap(1:3, 1) - fodeb(1:3)
808 CALL para_env%sum(fodeb)
809 IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Wz*dS ", fodeb
810 END IF
811 IF (debug_stress .AND. use_virial) THEN
812 stdeb = fconv*(virial%pv_overlap - stdeb)
813 CALL para_env%sum(stdeb)
814 IF (iounit > 0) WRITE (unit=iounit, fmt="(T2,A,T41,2(1X,ES19.11))") &
815 'STRESS| Wz ', one_third_sum_diag(stdeb), det_3x3(stdeb)
816 END IF
817 CALL dbcsr_deallocate_matrix_set(scrm)
818
819 CALL timestop(handle)
820
821 END SUBROUTINE matrix_r_forces
822
823END MODULE ec_external
cp_dbcsr_api::dbcsr_create
Definition cp_dbcsr_api.F:192
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:87
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:82
mathlib::det_3x3
Definition mathlib.F:66
parallel_gemm_api::parallel_gemm
Definition parallel_gemm_api.F:38
qs_core_energies::calculate_ptrace
Definition qs_core_energies.F:60
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:368
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1195
cp_dbcsr_api::dbcsr_add
subroutine, public dbcsr_add(matrix_a, matrix_b, alpha_scalar, beta_scalar)
...
Definition cp_dbcsr_api.F:251
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::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_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_get_info
subroutine, public cp_fm_get_info(matrix, name, nrow_global, ncol_global, nrow_block, ncol_block, nrow_local, ncol_local, row_indices, col_indices, local_data, context, nrow_locals, ncol_locals, matrix_struct, para_env)
returns all kind of information about the full matrix
Definition cp_fm_types.F:1009
cp_fm_types::cp_fm_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:1057
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:528
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp)
creates a new full matrix with the given structure
Definition cp_fm_types.F:164
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_logger_get_default_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:91
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:1496
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:390
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, 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_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:352
qs_mo_types::get_mo_set
subroutine, public get_mo_set(mo_set, maxocc, homo, lfomo, nao, nelectron, n_el_f, nmo, eigenvalues, occupation_numbers, mo_coeff, mo_coeff_b, uniform_occupation, kts, mu, flexible_electron_count)
Get the components of a MO set data structure.
Definition qs_mo_types.F:397
qs_neighbor_list_types
Define the neighbor list data types and the corresponding functionality.
Definition qs_neighbor_list_types.F:17
qs_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:1057
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:55
cp_control_types::dft_control_type
Definition cp_control_types.F:599
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_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:55
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:219
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:136
qs_mo_types::mo_set_type
Definition qs_mo_types.F:46
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