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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 atomic_kind_types, ONLY: atomic_kind_type
16 USE cell_types, ONLY: cell_type
17 USE core_ppl, ONLY: build_core_ppl
18 USE core_ppnl, ONLY: build_core_ppnl
19 USE cp_control_types, ONLY: dft_control_type
20 USE cp_dbcsr_api, ONLY: dbcsr_add,&
21 dbcsr_copy,&
22 dbcsr_create,&
23 dbcsr_p_type,&
24 dbcsr_set,&
25 dbcsr_type,&
26 dbcsr_type_symmetric
27 USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
28 USE cp_dbcsr_operations, ONLY: cp_dbcsr_plus_fm_fm_t,&
29 cp_dbcsr_sm_fm_multiply,&
30 dbcsr_allocate_matrix_set,&
31 dbcsr_deallocate_matrix_set
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_get_info,&
38 cp_fm_maxabsval,&
39 cp_fm_release,&
40 cp_fm_set_all,&
41 cp_fm_to_fm,&
42 cp_fm_type
43 USE cp_log_handling, ONLY: cp_get_default_logger,&
44 cp_logger_get_default_unit_nr,&
45 cp_logger_type
46 USE ec_env_types, ONLY: energy_correction_type
47 USE kinds, ONLY: default_string_length,&
48 dp
49 USE mathlib, ONLY: det_3x3
50 USE message_passing, ONLY: mp_para_env_type
51 USE parallel_gemm_api, ONLY: parallel_gemm
52 USE particle_types, ONLY: particle_type
53 USE physcon, ONLY: pascal
54 USE qs_core_energies, ONLY: calculate_ptrace
55 USE qs_environment_types, ONLY: get_qs_env,&
56 qs_environment_type
57 USE qs_force_types, ONLY: qs_force_type
58 USE qs_kind_types, ONLY: qs_kind_type
59 USE qs_kinetic, ONLY: build_kinetic_matrix
60 USE qs_ks_types, ONLY: qs_ks_env_type
61 USE qs_mo_types, ONLY: deallocate_mo_set,&
62 get_mo_set,&
63 mo_set_type
64 USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
65 USE qs_overlap, ONLY: build_overlap_matrix
66 USE qs_rho_types, ONLY: qs_rho_get,&
67 qs_rho_type
68 USE trexio_utils, ONLY: read_trexio
69 USE virial_methods, ONLY: one_third_sum_diag
70 USE virial_types, ONLY: virial_type
71#include "./base/base_uses.f90"
72
73 IMPLICIT NONE
74
75 PRIVATE
76
77! *** Global parameters ***
78
79 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'ec_external'
80
81 PUBLIC :: ec_ext_energy
82
83CONTAINS
84
85! **************************************************************************************************
86!> \brief External energy method
87!> \param qs_env ...
88!> \param ec_env ...
89!> \param calculate_forces ...
90!> \par History
91!> 10.2024 created
92!> \author JGH
93! **************************************************************************************************
94 SUBROUTINE ec_ext_energy(qs_env, ec_env, calculate_forces)
95 TYPE(qs_environment_type), POINTER :: qs_env
96 TYPE(energy_correction_type), POINTER :: ec_env
97 LOGICAL, INTENT(IN) :: calculate_forces
98
99 CHARACTER(len=*), PARAMETER :: routinen = 'ec_ext_energy'
100
101 INTEGER :: handle, ispin, nocc, nspins, unit_nr
102 REAL(kind=dp) :: focc
103 TYPE(cp_fm_struct_type), POINTER :: fm_struct
104 TYPE(cp_fm_type), DIMENSION(:), POINTER :: cpmos, mo_occ, mo_ref
105 TYPE(cp_fm_type), POINTER :: mo_coeff
106 TYPE(cp_logger_type), POINTER :: logger
107 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_s
108 TYPE(dft_control_type), POINTER :: dft_control
109 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
110
111 CALL timeset(routinen, handle)
112
113 CALL get_qs_env(qs_env, dft_control=dft_control)
114 nspins = dft_control%nspins
115
116 logger => cp_get_default_logger()
117 IF (logger%para_env%is_source()) THEN
118 unit_nr = cp_logger_get_default_unit_nr(logger, local=.true.)
119 ELSE
120 unit_nr = -1
121 END IF
122
123 CALL get_qs_env(qs_env, mos=mos)
124 ALLOCATE (cpmos(nspins), mo_ref(nspins), mo_occ(nspins))
125
126 CALL cp_fm_release(ec_env%mo_occ)
127 CALL cp_fm_release(ec_env%cpmos)
128 IF (ec_env%debug_external) THEN
129 !
130 DO ispin = 1, nspins
131 CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, homo=nocc)
132 NULLIFY (fm_struct)
133 CALL cp_fm_struct_create(fm_struct, ncol_global=nocc, &
134 template_fmstruct=mo_coeff%matrix_struct)
135 CALL cp_fm_create(cpmos(ispin), fm_struct)
136 CALL cp_fm_set_all(cpmos(ispin), 0.0_dp)
137 CALL cp_fm_create(mo_ref(ispin), fm_struct)
138 CALL cp_fm_set_all(mo_ref(ispin), 0.0_dp)
139 CALL cp_fm_create(mo_occ(ispin), fm_struct)
140 CALL cp_fm_to_fm(mo_coeff, mo_occ(ispin), nocc)
141 CALL cp_fm_struct_release(fm_struct)
142 END DO
143 !
144 ec_env%mo_occ => mo_ref
145 CALL ec_ext_debug(qs_env, ec_env, calculate_forces, unit_nr)
146 !
147 IF (calculate_forces) THEN
148 focc = 2.0_dp
149 IF (nspins == 1) focc = 4.0_dp
150 DO ispin = 1, nspins
151 CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, homo=nocc)
152 CALL cp_dbcsr_sm_fm_multiply(ec_env%matrix_h(1, 1)%matrix, ec_env%mo_occ(ispin), &
153 cpmos(ispin), nocc, &
154 alpha=focc, beta=0.0_dp)
155 END DO
156 END IF
157 ec_env%cpmos => cpmos
158 ELSE
159 DO ispin = 1, nspins
160 CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, homo=nocc)
161 NULLIFY (fm_struct)
162 CALL cp_fm_struct_create(fm_struct, ncol_global=nocc, &
163 template_fmstruct=mo_coeff%matrix_struct)
164 CALL cp_fm_create(cpmos(ispin), fm_struct)
165 CALL cp_fm_set_all(cpmos(ispin), 0.0_dp)
166 CALL cp_fm_create(mo_occ(ispin), fm_struct)
167 CALL cp_fm_to_fm(mo_coeff, mo_occ(ispin), nocc)
168 CALL cp_fm_create(mo_ref(ispin), fm_struct)
169 CALL cp_fm_set_all(mo_ref(ispin), 0.0_dp)
170 CALL cp_fm_struct_release(fm_struct)
171 END DO
172
173 ! get external information
174 CALL ec_ext_interface(qs_env, ec_env%exresp_fn, mo_occ, mo_ref, cpmos, calculate_forces, unit_nr)
175 ec_env%mo_occ => mo_ref
176 ec_env%cpmos => cpmos
177 END IF
178
179 IF (calculate_forces) THEN
180 ! check for orbital rotations
181 CALL get_qs_env(qs_env, matrix_s=matrix_s)
182 DO ispin = 1, nspins
183 CALL align_vectors(ec_env%cpmos(ispin), ec_env%mo_occ(ispin), mo_occ(ispin), &
184 matrix_s(1)%matrix, unit_nr)
185 END DO
186 ! set up matrices for response
187 CALL ec_ext_setup(qs_env, ec_env, .true., unit_nr)
188 ! orthogonality force
189 CALL matrix_r_forces(qs_env, ec_env%cpmos, ec_env%mo_occ, &
190 ec_env%matrix_w(1, 1)%matrix, unit_nr)
191 ELSE
192 CALL ec_ext_setup(qs_env, ec_env, .false., unit_nr)
193 END IF
194
195 CALL cp_fm_release(mo_occ)
196
197 CALL timestop(handle)
198
199 END SUBROUTINE ec_ext_energy
200
201! **************************************************************************************************
202
203! **************************************************************************************************
204!> \brief ...
205!> \param qs_env ...
206!> \param trexio_fn ...
207!> \param mo_occ ...
208!> \param mo_ref ...
209!> \param cpmos ...
210!> \param calculate_forces ...
211!> \param unit_nr ...
212! **************************************************************************************************
213 SUBROUTINE ec_ext_interface(qs_env, trexio_fn, mo_occ, mo_ref, cpmos, calculate_forces, unit_nr)
214 TYPE(qs_environment_type), POINTER :: qs_env
215 CHARACTER(LEN=*) :: trexio_fn
216 TYPE(cp_fm_type), DIMENSION(:), POINTER :: mo_occ, mo_ref, cpmos
217 LOGICAL, INTENT(IN) :: calculate_forces
218 INTEGER, INTENT(IN) :: unit_nr
219
220 CHARACTER(LEN=*), PARAMETER :: routinen = 'ec_ext_interface'
221
222 INTEGER :: handle, ispin, nao, nmos, nocc(2), nspins
223 REAL(kind=dp) :: focc
224 TYPE(cp_fm_type), POINTER :: mo_coeff
225 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: energy_derivative
226 TYPE(dft_control_type), POINTER :: dft_control
227 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos_trexio
228 TYPE(mp_para_env_type), POINTER :: para_env
229
230 CALL timeset(routinen, handle)
231
232 CALL get_qs_env(qs_env=qs_env, dft_control=dft_control, para_env=para_env)
233
234 nspins = dft_control%nspins
235 nocc = 0
236 DO ispin = 1, nspins
237 CALL cp_fm_get_info(mo_occ(ispin), nrow_global=nao, ncol_global=nocc(ispin))
238 END DO
239
240 IF (unit_nr > 0) THEN
241 WRITE (unit_nr, '(T2,A)') " Read EXTERNAL Response from file: "//trim(trexio_fn)
242 END IF
243 ALLOCATE (mos_trexio(nspins))
244 IF (calculate_forces) THEN
245 NULLIFY (energy_derivative)
246 CALL dbcsr_allocate_matrix_set(energy_derivative, nspins)
247 !
248 CALL read_trexio(qs_env, trexio_filename=trexio_fn, &
249 mo_set_trexio=mos_trexio, &
250 energy_derivative=energy_derivative)
251 !
252 focc = 2.0_dp
253 IF (nspins == 1) focc = 4.0_dp
254 DO ispin = 1, nspins
255 CALL get_mo_set(mo_set=mos_trexio(ispin), mo_coeff=mo_coeff, homo=nmos)
256 CALL cp_dbcsr_sm_fm_multiply(energy_derivative(ispin)%matrix, mo_occ(ispin), &
257 cpmos(ispin), ncol=nmos, alpha=focc, beta=0.0_dp)
258 END DO
259 !
260 CALL dbcsr_deallocate_matrix_set(energy_derivative)
261 ELSE
262 CALL read_trexio(qs_env, trexio_filename=trexio_fn, &
263 mo_set_trexio=mos_trexio)
264 END IF
265 !
266 DO ispin = 1, nspins
267 CALL get_mo_set(mo_set=mos_trexio(ispin), mo_coeff=mo_coeff, homo=nmos)
268 CALL cp_fm_to_fm(mo_coeff, mo_ref(ispin), nmos)
269 CALL deallocate_mo_set(mos_trexio(ispin))
270 END DO
271 DEALLOCATE (mos_trexio)
272
273 CALL timestop(handle)
274
275 END SUBROUTINE ec_ext_interface
276
277! **************************************************************************************************
278
279! **************************************************************************************************
280!> \brief ...
281!> \param qs_env ...
282!> \param ec_env ...
283!> \param calculate_forces ...
284!> \param unit_nr ...
285! **************************************************************************************************
286 SUBROUTINE ec_ext_debug(qs_env, ec_env, calculate_forces, unit_nr)
287 TYPE(qs_environment_type), POINTER :: qs_env
288 TYPE(energy_correction_type), POINTER :: ec_env
289 LOGICAL, INTENT(IN) :: calculate_forces
290 INTEGER, INTENT(IN) :: unit_nr
291
292 CHARACTER(LEN=*), PARAMETER :: routinen = 'ec_ext_debug'
293
294 CHARACTER(LEN=default_string_length) :: headline
295 INTEGER :: handle, ispin, nocc, nspins
296 TYPE(cp_fm_type), POINTER :: mo_coeff
297 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_h, matrix_p, matrix_s
298 TYPE(dft_control_type), POINTER :: dft_control
299 TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
300 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
301 POINTER :: sab_orb
302 TYPE(qs_rho_type), POINTER :: rho
303
304 CALL timeset(routinen, handle)
305
306 CALL get_qs_env(qs_env=qs_env, &
307 dft_control=dft_control, &
308 sab_orb=sab_orb, &
309 rho=rho, &
310 matrix_s_kp=matrix_s, &
311 matrix_h_kp=matrix_h)
312
313 nspins = dft_control%nspins
314 CALL get_qs_env(qs_env, mos=mos)
315 DO ispin = 1, nspins
316 CALL get_mo_set(mo_set=mos(ispin), mo_coeff=mo_coeff, homo=nocc)
317 CALL cp_fm_to_fm(mo_coeff, ec_env%mo_occ(ispin), nocc)
318 END DO
319
320 ! Core Hamiltonian matrix
321 IF (ASSOCIATED(ec_env%matrix_h)) CALL dbcsr_deallocate_matrix_set(ec_env%matrix_h)
322 CALL dbcsr_allocate_matrix_set(ec_env%matrix_h, 1, 1)
323 headline = "CORE HAMILTONIAN MATRIX"
324 ALLOCATE (ec_env%matrix_h(1, 1)%matrix)
325 CALL dbcsr_create(ec_env%matrix_h(1, 1)%matrix, name=trim(headline), &
326 template=matrix_h(1, 1)%matrix, matrix_type=dbcsr_type_symmetric)
327 CALL cp_dbcsr_alloc_block_from_nbl(ec_env%matrix_h(1, 1)%matrix, sab_orb)
328 CALL dbcsr_copy(ec_env%matrix_h(1, 1)%matrix, matrix_h(1, 1)%matrix)
329
330 ! Get density matrix of reference calculation
331 CALL qs_rho_get(rho, rho_ao_kp=matrix_p)
332 ! Use Core energy as model energy
333 CALL calculate_ptrace(ec_env%matrix_h, matrix_p, ec_env%ex, nspins)
334
335 IF (calculate_forces) THEN
336 ! force of model energy
337 CALL ec_debug_force(qs_env, matrix_p, unit_nr)
338 END IF
339
340 CALL timestop(handle)
341
342 END SUBROUTINE ec_ext_debug
343
344! **************************************************************************************************
345!> \brief ...
346!> \param qs_env ...
347!> \param matrix_p ...
348!> \param unit_nr ...
349! **************************************************************************************************
350 SUBROUTINE ec_debug_force(qs_env, matrix_p, unit_nr)
351 TYPE(qs_environment_type), POINTER :: qs_env
352 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_p
353 INTEGER, INTENT(IN) :: unit_nr
354
355 CHARACTER(LEN=*), PARAMETER :: routinen = 'ec_debug_force'
356
357 INTEGER :: handle, iounit, nder, nimages
358 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index
359 LOGICAL :: calculate_forces, debug_forces, &
360 debug_stress, use_virial
361 REAL(kind=dp) :: eps_ppnl, fconv
362 REAL(kind=dp), DIMENSION(3) :: fodeb
363 REAL(kind=dp), DIMENSION(3, 3) :: stdeb, sttot
364 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
365 TYPE(cell_type), POINTER :: cell
366 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: scrm
367 TYPE(dft_control_type), POINTER :: dft_control
368 TYPE(mp_para_env_type), POINTER :: para_env
369 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
370 POINTER :: sab_orb, sac_ppl, sap_ppnl
371 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
372 TYPE(qs_force_type), DIMENSION(:), POINTER :: force
373 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
374 TYPE(qs_ks_env_type), POINTER :: ks_env
375 TYPE(virial_type), POINTER :: virial
376
377 CALL timeset(routinen, handle)
378
379 debug_forces = .true.
380 debug_stress = .true.
381 iounit = unit_nr
382
383 calculate_forces = .true.
384
385 ! no k-points possible
386 NULLIFY (cell, dft_control, force, ks_env, para_env, virial)
387 CALL get_qs_env(qs_env=qs_env, &
388 cell=cell, &
389 dft_control=dft_control, &
390 force=force, &
391 ks_env=ks_env, &
392 para_env=para_env, &
393 virial=virial)
394 nimages = dft_control%nimages
395 IF (nimages /= 1) THEN
396 cpabort("K-points not implemented")
397 END IF
398
399 ! check for virial
400 use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
401
402 fconv = 1.0e-9_dp*pascal/cell%deth
403 IF (debug_stress .AND. use_virial) THEN
404 sttot = virial%pv_virial
405 END IF
406
407 ! check for GAPW/GAPW_XC
408 IF (dft_control%qs_control%gapw .OR. dft_control%qs_control%gapw_xc) THEN
409 cpabort("GAPW not implemented")
410 END IF
411
412 ! get neighbor lists
413 NULLIFY (sab_orb, sac_ppl, sap_ppnl)
414 CALL get_qs_env(qs_env=qs_env, &
415 sab_orb=sab_orb, sac_ppl=sac_ppl, sap_ppnl=sap_ppnl)
416
417 ! initialize src matrix
418 NULLIFY (scrm)
419 CALL dbcsr_allocate_matrix_set(scrm, 1, 1)
420 ALLOCATE (scrm(1, 1)%matrix)
421 CALL dbcsr_create(scrm(1, 1)%matrix, template=matrix_p(1, 1)%matrix)
422 CALL cp_dbcsr_alloc_block_from_nbl(scrm(1, 1)%matrix, sab_orb)
423
424 nder = 1
425 IF (SIZE(matrix_p, 1) == 2) THEN
426 CALL dbcsr_add(matrix_p(1, 1)%matrix, matrix_p(2, 1)%matrix, &
427 alpha_scalar=1.0_dp, beta_scalar=1.0_dp)
428 END IF
429
430 ! kinetic energy
431 IF (debug_forces) fodeb(1:3) = force(1)%kinetic(1:3, 1)
432 IF (debug_stress .AND. use_virial) stdeb = virial%pv_ekinetic
433 CALL build_kinetic_matrix(ks_env, matrixkp_t=scrm, &
434 matrix_name="KINETIC ENERGY MATRIX", &
435 basis_type="ORB", &
436 sab_nl=sab_orb, calculate_forces=.true., &
437 matrixkp_p=matrix_p)
438 IF (debug_forces) THEN
439 fodeb(1:3) = force(1)%kinetic(1:3, 1) - fodeb(1:3)
440 CALL para_env%sum(fodeb)
441 IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Pout*dT ", fodeb
442 END IF
443 IF (debug_stress .AND. use_virial) THEN
444 stdeb = fconv*(virial%pv_ekinetic - stdeb)
445 CALL para_env%sum(stdeb)
446 IF (iounit > 0) WRITE (unit=iounit, fmt="(T2,A,T41,2(1X,ES19.11))") &
447 'STRESS| Pout*dT', one_third_sum_diag(stdeb), det_3x3(stdeb)
448 END IF
449 IF (SIZE(matrix_p, 1) == 2) THEN
450 CALL dbcsr_add(matrix_p(1, 1)%matrix, matrix_p(2, 1)%matrix, &
451 alpha_scalar=1.0_dp, beta_scalar=-1.0_dp)
452 END IF
453
454 ! compute the ppl contribution to the core hamiltonian
455 NULLIFY (atomic_kind_set, particle_set, qs_kind_set)
456 CALL get_qs_env(qs_env=qs_env, qs_kind_set=qs_kind_set, particle_set=particle_set, &
457 atomic_kind_set=atomic_kind_set)
458
459 IF (ASSOCIATED(sac_ppl)) THEN
460 IF (calculate_forces .AND. debug_forces) fodeb(1:3) = force(1)%gth_ppl(1:3, 1)
461 IF (debug_stress .AND. use_virial) stdeb = virial%pv_ppl
462 CALL build_core_ppl(scrm, matrix_p, force, &
463 virial, calculate_forces, use_virial, nder, &
464 qs_kind_set, atomic_kind_set, particle_set, sab_orb, sac_ppl, &
465 nimages, cell_to_index, "ORB")
466 IF (calculate_forces .AND. debug_forces) THEN
467 fodeb(1:3) = force(1)%gth_ppl(1:3, 1) - fodeb(1:3)
468 CALL para_env%sum(fodeb)
469 IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Pout*dH_PPL ", fodeb
470 END IF
471 IF (debug_stress .AND. use_virial) THEN
472 stdeb = fconv*(virial%pv_ppl - stdeb)
473 CALL para_env%sum(stdeb)
474 IF (iounit > 0) WRITE (unit=iounit, fmt="(T2,A,T41,2(1X,ES19.11))") &
475 'STRESS| Pout*dH_PPL', one_third_sum_diag(stdeb), det_3x3(stdeb)
476 END IF
477 END IF
478
479 ! compute the ppnl contribution to the core hamiltonian ***
480 eps_ppnl = dft_control%qs_control%eps_ppnl
481 IF (ASSOCIATED(sap_ppnl)) THEN
482 IF (calculate_forces .AND. debug_forces) fodeb(1:3) = force(1)%gth_ppnl(1:3, 1)
483 IF (debug_stress .AND. use_virial) stdeb = virial%pv_ppnl
484 CALL build_core_ppnl(scrm, matrix_p, force, &
485 virial, calculate_forces, use_virial, nder, &
486 qs_kind_set, atomic_kind_set, particle_set, &
487 sab_orb, sap_ppnl, eps_ppnl, &
488 nimages, cell_to_index, "ORB")
489 IF (calculate_forces .AND. debug_forces) THEN
490 fodeb(1:3) = force(1)%gth_ppnl(1:3, 1) - fodeb(1:3)
491 CALL para_env%sum(fodeb)
492 IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Pout*dH_PPNL", fodeb
493 END IF
494 IF (debug_stress .AND. use_virial) THEN
495 stdeb = fconv*(virial%pv_ppnl - stdeb)
496 CALL para_env%sum(stdeb)
497 IF (iounit > 0) WRITE (unit=iounit, fmt="(T2,A,T41,2(1X,ES19.11))") &
498 'STRESS| Pout*dH_PPNL', one_third_sum_diag(stdeb), det_3x3(stdeb)
499 END IF
500 END IF
501
502 IF (debug_stress .AND. use_virial) THEN
503 stdeb = fconv*(virial%pv_virial - sttot)
504 CALL para_env%sum(stdeb)
505 IF (iounit > 0) WRITE (unit=iounit, fmt="(T2,A,T41,2(1X,ES19.11))") &
506 'STRESS| Stress Pout*dHcore ', one_third_sum_diag(stdeb), det_3x3(stdeb)
507 IF (iounit > 0) WRITE (unit=iounit, fmt="(T2,A,T41,2(1X,ES19.11))") ' '
508 END IF
509
510 ! delete scr matrix
511 CALL dbcsr_deallocate_matrix_set(scrm)
512
513 CALL timestop(handle)
514
515 END SUBROUTINE ec_debug_force
516
517! **************************************************************************************************
518
519! **************************************************************************************************
520!> \brief ...
521!> \param qs_env ...
522!> \param ec_env ...
523!> \param calc_forces ...
524!> \param unit_nr ...
525! **************************************************************************************************
526 SUBROUTINE ec_ext_setup(qs_env, ec_env, calc_forces, unit_nr)
527 TYPE(qs_environment_type), POINTER :: qs_env
528 TYPE(energy_correction_type), POINTER :: ec_env
529 LOGICAL, INTENT(IN) :: calc_forces
530 INTEGER, INTENT(IN) :: unit_nr
531
532 CHARACTER(LEN=*), PARAMETER :: routinen = 'ec_ext_setup'
533
534 CHARACTER(LEN=default_string_length) :: headline
535 INTEGER :: handle, ispin, nao, nocc, nspins
536 REAL(kind=dp) :: a_max, c_max
537 TYPE(cp_fm_struct_type), POINTER :: fm_struct, mat_struct
538 TYPE(cp_fm_type) :: emat, ksmo, smo
539 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_h, matrix_ks, matrix_p, matrix_s
540 TYPE(dft_control_type), POINTER :: dft_control
541 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
542 POINTER :: sab_orb
543 TYPE(qs_rho_type), POINTER :: rho
544
545 CALL timeset(routinen, handle)
546
547 CALL get_qs_env(qs_env=qs_env, &
548 dft_control=dft_control, &
549 sab_orb=sab_orb, &
550 rho=rho, &
551 matrix_s_kp=matrix_s, &
552 matrix_ks_kp=matrix_ks, &
553 matrix_h_kp=matrix_h)
554
555 nspins = dft_control%nspins
556
557 ! KS Hamiltonian matrix
558 IF (ASSOCIATED(ec_env%matrix_ks)) CALL dbcsr_deallocate_matrix_set(ec_env%matrix_ks)
559 CALL dbcsr_allocate_matrix_set(ec_env%matrix_ks, nspins, 1)
560 headline = "HAMILTONIAN MATRIX"
561 DO ispin = 1, nspins
562 ALLOCATE (ec_env%matrix_ks(ispin, 1)%matrix)
563 CALL dbcsr_create(ec_env%matrix_ks(ispin, 1)%matrix, name=trim(headline), &
564 template=matrix_ks(ispin, 1)%matrix, matrix_type=dbcsr_type_symmetric)
565 CALL cp_dbcsr_alloc_block_from_nbl(ec_env%matrix_ks(ispin, 1)%matrix, sab_orb)
566 CALL dbcsr_copy(ec_env%matrix_ks(ispin, 1)%matrix, matrix_ks(ispin, 1)%matrix)
567 END DO
568
569 ! Overlap matrix
570 IF (ASSOCIATED(ec_env%matrix_s)) CALL dbcsr_deallocate_matrix_set(ec_env%matrix_s)
571 CALL dbcsr_allocate_matrix_set(ec_env%matrix_s, 1, 1)
572 headline = "OVERLAP MATRIX"
573 ALLOCATE (ec_env%matrix_s(1, 1)%matrix)
574 CALL dbcsr_create(ec_env%matrix_s(1, 1)%matrix, name=trim(headline), &
575 template=matrix_s(1, 1)%matrix, matrix_type=dbcsr_type_symmetric)
576 CALL cp_dbcsr_alloc_block_from_nbl(ec_env%matrix_s(1, 1)%matrix, sab_orb)
577 CALL dbcsr_copy(ec_env%matrix_s(1, 1)%matrix, matrix_s(1, 1)%matrix)
578
579 ! density matrix
580 ! Get density matrix of reference calculation
581 CALL qs_rho_get(rho, rho_ao_kp=matrix_p)
582 IF (ASSOCIATED(ec_env%matrix_p)) CALL dbcsr_deallocate_matrix_set(ec_env%matrix_p)
583 CALL dbcsr_allocate_matrix_set(ec_env%matrix_p, nspins, 1)
584 headline = "DENSITY MATRIX"
585 DO ispin = 1, nspins
586 ALLOCATE (ec_env%matrix_p(ispin, 1)%matrix)
587 CALL dbcsr_create(ec_env%matrix_p(ispin, 1)%matrix, name=trim(headline), &
588 template=matrix_p(ispin, 1)%matrix, matrix_type=dbcsr_type_symmetric)
589 CALL cp_dbcsr_alloc_block_from_nbl(ec_env%matrix_p(ispin, 1)%matrix, sab_orb)
590 CALL dbcsr_copy(ec_env%matrix_p(ispin, 1)%matrix, matrix_p(ispin, 1)%matrix)
591 END DO
592
593 IF (calc_forces) THEN
594 ! energy weighted density matrix
595 ! for security, we recalculate W here (stored in qs_env)
596 IF (ASSOCIATED(ec_env%matrix_w)) CALL dbcsr_deallocate_matrix_set(ec_env%matrix_w)
597 CALL dbcsr_allocate_matrix_set(ec_env%matrix_w, nspins, 1)
598 headline = "ENERGY WEIGHTED DENSITY MATRIX"
599 DO ispin = 1, nspins
600 ALLOCATE (ec_env%matrix_w(ispin, 1)%matrix)
601 CALL dbcsr_create(ec_env%matrix_w(ispin, 1)%matrix, name=trim(headline), &
602 template=matrix_p(ispin, 1)%matrix, matrix_type=dbcsr_type_symmetric)
603 CALL cp_dbcsr_alloc_block_from_nbl(ec_env%matrix_w(ispin, 1)%matrix, sab_orb)
604 CALL dbcsr_set(ec_env%matrix_w(ispin, 1)%matrix, 0.0_dp)
605 END DO
606
607 ! hz matrix
608 IF (ASSOCIATED(ec_env%matrix_hz)) CALL dbcsr_deallocate_matrix_set(ec_env%matrix_hz)
609 CALL dbcsr_allocate_matrix_set(ec_env%matrix_hz, nspins)
610 headline = "Hz MATRIX"
611 DO ispin = 1, nspins
612 ALLOCATE (ec_env%matrix_hz(ispin)%matrix)
613 CALL dbcsr_create(ec_env%matrix_hz(ispin)%matrix, name=trim(headline), &
614 template=matrix_s(1, 1)%matrix, matrix_type=dbcsr_type_symmetric)
615 CALL cp_dbcsr_alloc_block_from_nbl(ec_env%matrix_hz(ispin)%matrix, sab_orb)
616 CALL dbcsr_set(ec_env%matrix_hz(ispin)%matrix, 0.0_dp)
617 END DO
618
619 ! Test for consistency of orbitals and KS matrix
620 DO ispin = 1, nspins
621 mat_struct => ec_env%mo_occ(ispin)%matrix_struct
622 CALL cp_fm_create(ksmo, mat_struct)
623 CALL cp_fm_get_info(ksmo, nrow_global=nao, ncol_global=nocc)
624 CALL cp_dbcsr_sm_fm_multiply(ec_env%matrix_ks(ispin, 1)%matrix, ec_env%mo_occ(ispin), &
625 ksmo, nocc, alpha=1.0_dp, beta=0.0_dp)
626 CALL cp_fm_create(smo, mat_struct)
627 CALL cp_dbcsr_sm_fm_multiply(ec_env%matrix_s(1, 1)%matrix, ec_env%mo_occ(ispin), &
628 smo, nocc, alpha=1.0_dp, beta=0.0_dp)
629 CALL cp_fm_struct_create(fm_struct, ncol_global=nocc, nrow_global=nocc, &
630 template_fmstruct=mat_struct)
631 CALL cp_fm_create(emat, fm_struct)
632 CALL parallel_gemm('T', 'N', nocc, nocc, nao, 1.0_dp, ec_env%mo_occ(ispin), ksmo, 0.0_dp, emat)
633 CALL parallel_gemm('N', 'N', nao, nocc, nocc, -1.0_dp, smo, emat, 1.0_dp, ksmo)
634 CALL cp_fm_maxabsval(ksmo, a_max)
635 CALL cp_fm_struct_release(fm_struct)
636 CALL cp_fm_release(smo)
637 CALL cp_fm_release(ksmo)
638 CALL cp_fm_release(emat)
639 CALL cp_fm_maxabsval(ec_env%mo_occ(ispin), c_max)
640 IF (unit_nr > 0) THEN
641 WRITE (unit_nr, "(T3,A,T50,I2,T61,F20.12)") "External:: Max value of MO coeficients", ispin, c_max
642 WRITE (unit_nr, "(T3,A,T50,I2,T61,F20.12)") "External:: Max value of MO gradients", ispin, a_max
643 END IF
644 END DO
645 END IF
646
647 CALL timestop(handle)
648
649 END SUBROUTINE ec_ext_setup
650
651! **************************************************************************************************
652!> \brief ...
653!> \param cpmos ...
654!> \param mo_ref ...
655!> \param mo_occ ...
656!> \param matrix_s ...
657!> \param unit_nr ...
658! **************************************************************************************************
659 SUBROUTINE align_vectors(cpmos, mo_ref, mo_occ, matrix_s, unit_nr)
660 TYPE(cp_fm_type), INTENT(IN) :: cpmos, mo_ref, mo_occ
661 TYPE(dbcsr_type), POINTER :: matrix_s
662 INTEGER, INTENT(IN) :: unit_nr
663
664 CHARACTER(LEN=*), PARAMETER :: routinen = 'align_vectors'
665
666 INTEGER :: handle, i, nao, nocc, scg
667 REAL(kind=dp) :: a_max
668 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: diag
669 TYPE(cp_fm_struct_type), POINTER :: fm_struct, mat_struct
670 TYPE(cp_fm_type) :: emat, smo
671
672 CALL timeset(routinen, handle)
673
674 mat_struct => cpmos%matrix_struct
675 CALL cp_fm_create(smo, mat_struct)
676 CALL cp_fm_get_info(smo, nrow_global=nao, ncol_global=nocc)
677 CALL cp_dbcsr_sm_fm_multiply(matrix_s, mo_occ, smo, nocc, alpha=1.0_dp, beta=0.0_dp)
678 CALL cp_fm_struct_create(fm_struct, ncol_global=nocc, nrow_global=nocc, &
679 template_fmstruct=mat_struct)
680 CALL cp_fm_create(emat, fm_struct)
681 CALL parallel_gemm('T', 'N', nocc, nocc, nao, 1.0_dp, mo_ref, smo, 0.0_dp, emat)
682 CALL parallel_gemm('N', 'N', nao, nocc, nocc, 1.0_dp, cpmos, emat, 0.0_dp, smo)
683 CALL cp_fm_to_fm(smo, cpmos)
684 CALL cp_fm_to_fm(mo_occ, mo_ref)
685 !
686 ALLOCATE (diag(nocc))
687 CALL cp_fm_get_diag(emat, diag)
688 a_max = nocc - sum(diag)
689 scg = 0
690 DO i = 1, nocc
691 IF (abs(diag(i) + 1.0_dp) < 0.001) scg = scg + 1
692 END DO
693 IF (unit_nr > 0) THEN
694 WRITE (unit_nr, "(T3,A,T61,F20.8)") "External:: Orbital rotation index", a_max
695 WRITE (unit_nr, "(T3,A,T71,I10)") "External:: Number of orbital phase changes", scg
696 END IF
697
698 DEALLOCATE (diag)
699 CALL cp_fm_struct_release(fm_struct)
700 CALL cp_fm_release(smo)
701 CALL cp_fm_release(emat)
702
703 CALL timestop(handle)
704
705 END SUBROUTINE align_vectors
706
707! **************************************************************************************************
708!> \brief ...
709!> \param qs_env ...
710!> \param matrix_w ...
711!> \param unit_nr ...
712! **************************************************************************************************
713 SUBROUTINE matrix_w_forces(qs_env, matrix_w, unit_nr)
714 TYPE(qs_environment_type), POINTER :: qs_env
715 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_w
716 INTEGER, INTENT(IN) :: unit_nr
717
718 CHARACTER(LEN=*), PARAMETER :: routinen = 'matrix_w_forces'
719
720 INTEGER :: handle, iounit, nder, nimages
721 LOGICAL :: debug_forces, debug_stress, use_virial
722 REAL(kind=dp) :: fconv
723 REAL(kind=dp), DIMENSION(3) :: fodeb
724 REAL(kind=dp), DIMENSION(3, 3) :: stdeb, sttot
725 TYPE(cell_type), POINTER :: cell
726 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: scrm
727 TYPE(dft_control_type), POINTER :: dft_control
728 TYPE(mp_para_env_type), POINTER :: para_env
729 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
730 POINTER :: sab_orb
731 TYPE(qs_force_type), DIMENSION(:), POINTER :: force
732 TYPE(qs_ks_env_type), POINTER :: ks_env
733 TYPE(virial_type), POINTER :: virial
734
735 CALL timeset(routinen, handle)
736
737 debug_forces = .true.
738 debug_stress = .true.
739
740 iounit = unit_nr
741
742 ! no k-points possible
743 CALL get_qs_env(qs_env=qs_env, &
744 cell=cell, &
745 dft_control=dft_control, &
746 force=force, &
747 ks_env=ks_env, &
748 sab_orb=sab_orb, &
749 para_env=para_env, &
750 virial=virial)
751 nimages = dft_control%nimages
752 IF (nimages /= 1) THEN
753 cpabort("K-points not implemented")
754 END IF
755
756 ! check for virial
757 use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
758
759 fconv = 1.0e-9_dp*pascal/cell%deth
760 IF (debug_stress .AND. use_virial) THEN
761 sttot = virial%pv_virial
762 END IF
763
764 ! initialize src matrix
765 NULLIFY (scrm)
766 CALL dbcsr_allocate_matrix_set(scrm, 1, 1)
767 ALLOCATE (scrm(1, 1)%matrix)
768 CALL dbcsr_create(scrm(1, 1)%matrix, template=matrix_w(1, 1)%matrix)
769 CALL cp_dbcsr_alloc_block_from_nbl(scrm(1, 1)%matrix, sab_orb)
770
771 nder = 1
772 IF (SIZE(matrix_w, 1) == 2) THEN
773 CALL dbcsr_add(matrix_w(1, 1)%matrix, matrix_w(2, 1)%matrix, &
774 alpha_scalar=1.0_dp, beta_scalar=1.0_dp)
775 END IF
776
777 ! Overlap and kinetic energy matrices
778 IF (debug_forces) fodeb(1:3) = force(1)%overlap(1:3, 1)
779 IF (debug_stress .AND. use_virial) stdeb = virial%pv_overlap
780 CALL build_overlap_matrix(ks_env, matrixkp_s=scrm, &
781 matrix_name="OVERLAP MATRIX", &
782 basis_type_a="ORB", &
783 basis_type_b="ORB", &
784 sab_nl=sab_orb, calculate_forces=.true., &
785 matrixkp_p=matrix_w)
786
787 IF (debug_forces) THEN
788 fodeb(1:3) = force(1)%overlap(1:3, 1) - fodeb(1:3)
789 CALL para_env%sum(fodeb)
790 IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Wout*dS ", fodeb
791 END IF
792 IF (debug_stress .AND. use_virial) THEN
793 stdeb = fconv*(virial%pv_overlap - stdeb)
794 CALL para_env%sum(stdeb)
795 IF (iounit > 0) WRITE (unit=iounit, fmt="(T2,A,T41,2(1X,ES19.11))") &
796 'STRESS| Wout*dS', one_third_sum_diag(stdeb), det_3x3(stdeb)
797 END IF
798 IF (SIZE(matrix_w, 1) == 2) THEN
799 CALL dbcsr_add(matrix_w(1, 1)%matrix, matrix_w(2, 1)%matrix, &
800 alpha_scalar=1.0_dp, beta_scalar=-1.0_dp)
801 END IF
802
803 ! delete scrm matrix
804 CALL dbcsr_deallocate_matrix_set(scrm)
805
806 CALL timestop(handle)
807
808 END SUBROUTINE matrix_w_forces
809
810! **************************************************************************************************
811!> \brief ...
812!> \param qs_env ...
813!> \param cpmos ...
814!> \param mo_occ ...
815!> \param matrix_r ...
816!> \param unit_nr ...
817! **************************************************************************************************
818 SUBROUTINE matrix_r_forces(qs_env, cpmos, mo_occ, matrix_r, unit_nr)
819 TYPE(qs_environment_type), POINTER :: qs_env
820 TYPE(cp_fm_type), DIMENSION(:), POINTER :: cpmos, mo_occ
821 TYPE(dbcsr_type), POINTER :: matrix_r
822 INTEGER, INTENT(IN) :: unit_nr
823
824 CHARACTER(LEN=*), PARAMETER :: routinen = 'matrix_r_forces'
825
826 INTEGER :: handle, iounit, ispin, nao, nocc, nspins
827 LOGICAL :: debug_forces, debug_stress, use_virial
828 REAL(kind=dp) :: fconv, focc
829 REAL(kind=dp), DIMENSION(3) :: fodeb
830 REAL(kind=dp), DIMENSION(3, 3) :: stdeb
831 TYPE(cell_type), POINTER :: cell
832 TYPE(cp_fm_struct_type), POINTER :: fm_struct, mat_struct
833 TYPE(cp_fm_type) :: chcmat, rcvec
834 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: scrm
835 TYPE(dft_control_type), POINTER :: dft_control
836 TYPE(mp_para_env_type), POINTER :: para_env
837 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
838 POINTER :: sab_orb
839 TYPE(qs_force_type), DIMENSION(:), POINTER :: force
840 TYPE(qs_ks_env_type), POINTER :: ks_env
841 TYPE(virial_type), POINTER :: virial
842
843 CALL timeset(routinen, handle)
844
845 debug_forces = .true.
846 debug_stress = .true.
847 iounit = unit_nr
848
849 nspins = SIZE(mo_occ)
850 focc = 1.0_dp
851 IF (nspins == 1) focc = 2.0_dp
852 focc = 0.25_dp*focc
853
854 CALL dbcsr_set(matrix_r, 0.0_dp)
855 DO ispin = 1, nspins
856 CALL cp_fm_get_info(cpmos(ispin), matrix_struct=fm_struct, nrow_global=nao, ncol_global=nocc)
857 CALL cp_fm_create(rcvec, fm_struct)
858 CALL cp_fm_struct_create(mat_struct, nrow_global=nocc, ncol_global=nocc, template_fmstruct=fm_struct)
859 CALL cp_fm_create(chcmat, mat_struct)
860 CALL parallel_gemm("T", "N", nocc, nocc, nao, 1.0_dp, mo_occ(ispin), cpmos(ispin), 0.0_dp, chcmat)
861 CALL parallel_gemm("N", "N", nao, nocc, nocc, 1.0_dp, mo_occ(ispin), chcmat, 0.0_dp, rcvec)
862 CALL cp_dbcsr_plus_fm_fm_t(matrix_r, matrix_v=rcvec, matrix_g=mo_occ(ispin), ncol=nocc, alpha=focc)
863 CALL cp_fm_struct_release(mat_struct)
864 CALL cp_fm_release(rcvec)
865 CALL cp_fm_release(chcmat)
866 END DO
867
868 CALL get_qs_env(qs_env=qs_env, &
869 cell=cell, &
870 dft_control=dft_control, &
871 force=force, &
872 ks_env=ks_env, &
873 sab_orb=sab_orb, &
874 para_env=para_env, &
875 virial=virial)
876 ! check for virial
877 use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
878 fconv = 1.0e-9_dp*pascal/cell%deth
879
880 IF (debug_forces) fodeb(1:3) = force(1)%overlap(1:3, 1)
881 IF (debug_stress .AND. use_virial) stdeb = virial%pv_overlap
882 NULLIFY (scrm)
883 CALL build_overlap_matrix(ks_env, matrix_s=scrm, &
884 matrix_name="OVERLAP MATRIX", &
885 basis_type_a="ORB", basis_type_b="ORB", &
886 sab_nl=sab_orb, calculate_forces=.true., &
887 matrix_p=matrix_r)
888 IF (debug_forces) THEN
889 fodeb(1:3) = force(1)%overlap(1:3, 1) - fodeb(1:3)
890 CALL para_env%sum(fodeb)
891 IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Wz*dS ", fodeb
892 END IF
893 IF (debug_stress .AND. use_virial) THEN
894 stdeb = fconv*(virial%pv_overlap - stdeb)
895 CALL para_env%sum(stdeb)
896 IF (iounit > 0) WRITE (unit=iounit, fmt="(T2,A,T41,2(1X,ES19.11))") &
897 'STRESS| Wz ', one_third_sum_diag(stdeb), det_3x3(stdeb)
898 END IF
899 CALL dbcsr_deallocate_matrix_set(scrm)
900
901 CALL timestop(handle)
902
903 END SUBROUTINE matrix_r_forces
904
905END 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
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
core_ppl
Calculation of the local pseudopotential contribution to the core Hamiltonian <a|V(local)|b> = <a|Sum...
Definition core_ppl.F:18
core_ppl::build_core_ppl
subroutine, public build_core_ppl(matrix_h, matrix_p, force, virial, calculate_forces, use_virial, nder, qs_kind_set, atomic_kind_set, particle_set, sab_orb, sac_ppl, nimages, cell_to_index, basis_type, deltar, atcore)
...
Definition core_ppl.F:97
core_ppnl
Calculation of the non-local pseudopotential contribution to the core Hamiltonian <a|V(non-local)|b> ...
Definition core_ppnl.F:15
core_ppnl::build_core_ppnl
subroutine, public build_core_ppnl(matrix_h, matrix_p, force, virial, calculate_forces, use_virial, nder, qs_kind_set, atomic_kind_set, particle_set, sab_orb, sap_ppnl, eps_ppnl, nimages, cell_to_index, basis_type, deltar, matrix_l, atcore)
...
Definition core_ppnl.F:90
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:1181
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:95
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
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
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_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)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:514
qs_force_types
Definition qs_force_types.F:13
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_kinetic
Calculation of kinetic energy matrix and forces.
Definition qs_kinetic.F:15
qs_kinetic::build_kinetic_matrix
subroutine, public build_kinetic_matrix(ks_env, matrix_t, matrixkp_t, matrix_name, basis_type, sab_nl, calculate_forces, matrix_p, matrixkp_p, eps_filter, nderivative)
Calculation of the kinetic energy matrix over Cartesian Gaussian functions.
Definition qs_kinetic.F:101
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
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:55
cp_control_types::dft_control_type
Definition cp_control_types.F:570
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
particle_types::particle_type
Definition particle_types.F:35
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:217
qs_force_types::qs_force_type
Definition qs_force_types.F:28
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:171
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