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qs_core_hamiltonian.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Calculation of the core Hamiltonian integral matrix <a|H|b> over
10!> Cartesian Gaussian-type functions.
11!>
12!> <a|H|b> = <a|T|b> + <a|V|b>
13!>
14!> Kinetic energy:
15!>
16!> <a|T|b> = <a|-nabla**2/2|b>
17!> \_______________/
18!> |
19!> kinetic
20!>
21!> Nuclear potential energy:
22!>
23!> a) Allelectron calculation:
24!>
25!> erfc(r)
26!> <a|V|b> = -Z*<a|---------|b>
27!> r
28!>
29!> 1 - erf(r)
30!> = -Z*<a|------------|b>
31!> r
32!>
33!> 1 erf(r)
34!> = -Z*(<a|---|b> - <a|--------|b>)
35!> r r
36!>
37!> 1
38!> = -Z*(<a|---|b> - N*<ab||c>)
39!> r
40!>
41!> -Z
42!> = <a|---|b> + Z*N*<ab||c>
43!> r
44!> \_______/ \_____/
45!> | |
46!> nuclear coulomb
47!>
48!> b) Pseudopotential calculation (Goedecker, Teter and Hutter; GTH):
49!>
50!> <a|V|b> = <a|(V(local) + V(non-local))|b>
51!>
52!> = <a|(V(local)|b> + <a|V(non-local))|b>
53!>
54!> <a|V(local)|b> = <a|-Z(eff)*erf(SQRT(2)*alpha*r)/r +
55!> (C1 + C2*(alpha*r)**2 + C3*(alpha*r)**4 +
56!> C4*(alpha*r)**6)*exp(-(alpha*r)**2/2))|b>
57!>
58!> <a|V(non-local)|b> = <a|p(l,i)>*h(i,j)*<p(l,j)|b>
59!> \par Literature
60!> S. Goedecker, M. Teter and J. Hutter, Phys. Rev. B 54, 1703 (1996)
61!> C. Hartwigsen, S. Goedecker and J. Hutter, Phys. Rev. B 58, 3641 (1998)
62!> M. Krack and M. Parrinello, Phys. Chem. Chem. Phys. 2, 2105 (2000)
63!> S. Obara and A. Saika, J. Chem. Phys. 84, 3963 (1986)
64!> \par History
65!> - Joost VandeVondele (April 2003) : added LSD forces
66!> - Non-redundant calculation of the non-local part of the GTH PP
67!> (22.05.2003,MK)
68!> - New parallelization scheme (27.06.2003,MK)
69!> - OpenMP version (07.12.2003,JGH)
70!> - Binary search loop for VPPNL operators (09.01.2004,JGH,MK)
71!> - Refactoring of pseudopotential and nuclear attraction integrals (25.02.2009,JGH)
72!> - General refactoring (01.10.2010,JGH)
73!> - Refactoring related to the new kinetic energy and overlap routines (07.2014,JGH)
74!> - k-point functionality (07.2015,JGH)
75!> \author Matthias Krack (14.09.2000,21.03.02)
76! **************************************************************************************************
77MODULE qs_core_hamiltonian
78 USE atomic_kind_types, ONLY: atomic_kind_type,&
79 get_atomic_kind_set
80 USE core_ae, ONLY: build_core_ae
81 USE core_ppl, ONLY: build_core_ppl
82 USE core_ppnl, ONLY: build_core_ppnl
83 USE cp_blacs_env, ONLY: cp_blacs_env_type
84 USE cp_control_types, ONLY: dft_control_type
85 USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
86 USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set,&
87 dbcsr_deallocate_matrix_set
88 USE cp_dbcsr_output, ONLY: cp_dbcsr_write_matrix_dist,&
89 cp_dbcsr_write_sparse_matrix
90 USE cp_log_handling, ONLY: cp_get_default_logger,&
91 cp_logger_type
92 USE cp_output_handling, ONLY: cp_p_file,&
93 cp_print_key_finished_output,&
94 cp_print_key_should_output,&
95 cp_print_key_unit_nr
96 USE dbcsr_api, ONLY: &
97 dbcsr_add, dbcsr_copy, dbcsr_create, dbcsr_distribution_type, dbcsr_iterator_blocks_left, &
98 dbcsr_iterator_next_block, dbcsr_iterator_start, dbcsr_iterator_stop, dbcsr_iterator_type, &
99 dbcsr_p_type, dbcsr_set, dbcsr_type, dbcsr_type_antisymmetric
100 USE input_constants, ONLY: do_admm_purify_none,&
101 do_ppl_analytic,&
102 kg_tnadd_atomic,&
103 rel_none,&
104 rel_trans_atom
105 USE input_section_types, ONLY: section_vals_val_get
106 USE kg_environment_types, ONLY: kg_environment_type
107 USE kg_tnadd_mat, ONLY: build_tnadd_mat
108 USE kinds, ONLY: default_string_length,&
109 dp
110 USE kpoint_types, ONLY: get_kpoint_info,&
111 kpoint_type
112 USE lri_environment_types, ONLY: lri_environment_type
113 USE message_passing, ONLY: mp_para_env_type
114 USE particle_types, ONLY: particle_type
115 USE qs_condnum, ONLY: overlap_condnum
116 USE qs_environment_types, ONLY: get_qs_env,&
117 qs_environment_type,&
118 set_qs_env
119 USE qs_force_types, ONLY: qs_force_type
120 USE qs_kind_types, ONLY: get_qs_kind,&
121 qs_kind_type
122 USE qs_kinetic, ONLY: build_kinetic_matrix
123 USE qs_ks_types, ONLY: get_ks_env,&
124 qs_ks_env_type,&
125 set_ks_env
126 USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
127 USE qs_oce_methods, ONLY: build_oce_matrices
128 USE qs_oce_types, ONLY: allocate_oce_set,&
129 create_oce_set,&
130 oce_matrix_type
131 USE qs_overlap, ONLY: build_overlap_matrix
132 USE qs_rho_types, ONLY: qs_rho_get,&
133 qs_rho_type
134 USE virial_types, ONLY: virial_type
135#include "./base/base_uses.f90"
136
137 IMPLICIT NONE
138
139 PRIVATE
140
141 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_core_hamiltonian'
142
143 PUBLIC :: build_core_hamiltonian_matrix
144 PUBLIC :: dump_info_core_hamiltonian, qs_matrix_h_allocate_imag_from_real
145
146CONTAINS
147
148! **************************************************************************************************
149!> \brief Cosntruction of the QS Core Hamiltonian Matrix
150!> \param qs_env ...
151!> \param calculate_forces ...
152!> \author Creation (11.03.2002,MK)
153!> Non-redundant calculation of the non-local part of the GTH PP (22.05.2003,MK)
154!> New parallelization scheme (27.06.2003,MK)
155! **************************************************************************************************
156 SUBROUTINE build_core_hamiltonian_matrix(qs_env, calculate_forces)
157
158 TYPE(qs_environment_type), POINTER :: qs_env
159 LOGICAL, INTENT(IN) :: calculate_forces
160
161 CHARACTER(LEN=*), PARAMETER :: routinen = 'build_core_hamiltonian_matrix'
162
163 INTEGER :: handle, ic, img, iw, nder, nders, &
164 nimages, nkind
165 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index
166 LOGICAL :: h_is_complex, norml1, norml2, ofdft, &
167 use_arnoldi, use_virial
168 REAL(kind=dp) :: eps_filter, eps_fit
169 REAL(kind=dp), DIMENSION(2) :: condnum
170 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
171 TYPE(cp_blacs_env_type), POINTER :: blacs_env
172 TYPE(cp_logger_type), POINTER :: logger
173 TYPE(dbcsr_distribution_type), POINTER :: dbcsr_dist
174 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_h, matrix_p, matrix_s, matrix_t, &
175 matrix_w
176 TYPE(dft_control_type), POINTER :: dft_control
177 TYPE(kg_environment_type), POINTER :: kg_env
178 TYPE(kpoint_type), POINTER :: kpoints
179 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
180 POINTER :: sab_orb, sap_oce
181 TYPE(oce_matrix_type), POINTER :: oce
182 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
183 TYPE(qs_force_type), DIMENSION(:), POINTER :: force
184 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
185 TYPE(qs_ks_env_type), POINTER :: ks_env
186 TYPE(qs_rho_type), POINTER :: rho
187 TYPE(virial_type), POINTER :: virial
188
189 IF (calculate_forces) THEN
190 CALL timeset(routinen//"_forces", handle)
191 ELSE
192 CALL timeset(routinen, handle)
193 END IF
194
195 NULLIFY (logger)
196 logger => cp_get_default_logger()
197
198 NULLIFY (dft_control)
199 CALL get_qs_env(qs_env=qs_env, dft_control=dft_control)
200
201 ! is this a orbital-free method calculation
202 ofdft = dft_control%qs_control%ofgpw
203
204 nimages = dft_control%nimages
205 IF (ofdft) THEN
206 cpassert(nimages == 1)
207 END IF
208
209 nders = 0
210 IF (calculate_forces) THEN
211 nder = 1
212 ELSE
213 IF (cp_print_key_should_output(logger%iter_info, qs_env%input, &
214 "DFT%PRINT%AO_MATRICES/DERIVATIVES") /= 0) THEN
215 nder = 1
216 ELSE
217 nder = 0
218 END IF
219 END IF
220
221 IF ((cp_print_key_should_output(logger%iter_info, qs_env%input, &
222 "DFT%PRINT%AO_MATRICES/OVERLAP") /= 0 .AND. &
223 btest(cp_print_key_should_output(logger%iter_info, qs_env%input, &
224 "DFT%PRINT%AO_MATRICES/DERIVATIVES"), cp_p_file))) THEN
225 nders = 1
226 END IF
227
228 ! the delta pulse in the periodic case needs the momentum operator,
229 ! which is equivalent to the derivative of the overlap matrix
230 IF (ASSOCIATED(dft_control%rtp_control)) THEN
231 IF (dft_control%rtp_control%apply_delta_pulse .AND. &
232 dft_control%rtp_control%periodic) THEN
233 nders = 1
234 END IF
235 END IF
236
237 IF (dft_control%tddfpt2_control%enabled) THEN
238 nders = 1
239 IF (dft_control%do_admm) THEN
240 IF (dft_control%admm_control%purification_method /= do_admm_purify_none) &
241 CALL cp_abort(__location__, &
242 "Only purification method NONE is possible with TDDFT at the moment")
243 END IF
244 END IF
245
246 ! filter for new matrices
247 eps_filter = dft_control%qs_control%eps_filter_matrix
248 !
249 NULLIFY (ks_env)
250 CALL get_qs_env(qs_env=qs_env, ks_env=ks_env)
251 NULLIFY (matrix_s, matrix_t)
252 CALL get_qs_env(qs_env=qs_env, kinetic_kp=matrix_t, matrix_s_kp=matrix_s)
253 NULLIFY (sab_orb)
254 CALL get_qs_env(qs_env=qs_env, sab_orb=sab_orb)
255 NULLIFY (rho, force, matrix_p, matrix_w)
256 IF (calculate_forces) THEN
257 CALL get_qs_env(qs_env=qs_env, force=force, matrix_w_kp=matrix_w)
258 CALL get_qs_env(qs_env=qs_env, rho=rho)
259 CALL qs_rho_get(rho, rho_ao_kp=matrix_p)
260 ! *** If LSD, then combine alpha density and beta density to
261 ! *** total density: alpha <- alpha + beta and
262 ! *** spin density: beta <- alpha - beta
263 ! (since all things can be computed based on the sum of these matrices anyway)
264 ! (matrix_p is restored at the end of the run, matrix_w is left in its modified state
265 ! (as it should not be needed afterwards)
266 IF (SIZE(matrix_p, 1) == 2) THEN
267 DO img = 1, nimages
268 CALL dbcsr_add(matrix_p(1, img)%matrix, matrix_p(2, img)%matrix, &
269 alpha_scalar=1.0_dp, beta_scalar=1.0_dp)
270 CALL dbcsr_add(matrix_p(2, img)%matrix, matrix_p(1, img)%matrix, &
271 alpha_scalar=-2.0_dp, beta_scalar=1.0_dp)
272 CALL dbcsr_add(matrix_w(1, img)%matrix, matrix_w(2, img)%matrix, &
273 alpha_scalar=1.0_dp, beta_scalar=1.0_dp)
274 END DO
275 END IF
276 ! S matrix
277 CALL build_overlap_matrix(ks_env, nderivative=nders, matrixkp_s=matrix_s, &
278 matrix_name="OVERLAP MATRIX", &
279 basis_type_a="ORB", &
280 basis_type_b="ORB", &
281 sab_nl=sab_orb, calculate_forces=.true., &
282 matrixkp_p=matrix_w)
283 ! T matrix
284 IF (.NOT. ofdft) &
285 CALL build_kinetic_matrix(ks_env, matrixkp_t=matrix_t, &
286 matrix_name="KINETIC ENERGY MATRIX", &
287 basis_type="ORB", &
288 sab_nl=sab_orb, calculate_forces=.true., &
289 matrixkp_p=matrix_p, &
290 eps_filter=eps_filter)
291 ! *** If LSD, then recover alpha density and beta density ***
292 ! *** from the total density (1) and the spin density (2) ***
293 ! *** The W matrix is neglected, since it will be destroyed ***
294 ! *** in the calling force routine after leaving this routine ***
295 IF (SIZE(matrix_p, 1) == 2) THEN
296 DO img = 1, nimages
297 CALL dbcsr_add(matrix_p(1, img)%matrix, matrix_p(2, img)%matrix, &
298 alpha_scalar=0.5_dp, beta_scalar=0.5_dp)
299 CALL dbcsr_add(matrix_p(2, img)%matrix, matrix_p(1, img)%matrix, &
300 alpha_scalar=-1.0_dp, beta_scalar=1.0_dp)
301 END DO
302 END IF
303 ELSE
304 ! S matrix
305 CALL build_overlap_matrix(ks_env, nderivative=nders, matrixkp_s=matrix_s, &
306 matrix_name="OVERLAP MATRIX", &
307 basis_type_a="ORB", &
308 basis_type_b="ORB", &
309 sab_nl=sab_orb)
310 ! T matrix
311 IF (.NOT. ofdft) &
312 CALL build_kinetic_matrix(ks_env, matrixkp_t=matrix_t, &
313 matrix_name="KINETIC ENERGY MATRIX", &
314 basis_type="ORB", &
315 sab_nl=sab_orb, &
316 eps_filter=eps_filter)
317 END IF
318
319 ! (Re-)allocate H matrix based on overlap matrix
320 CALL get_ks_env(ks_env, complex_ks=h_is_complex)
321 CALL qs_matrix_h_allocate(qs_env, matrix_s(1, 1)%matrix, is_complex=h_is_complex)
322
323 NULLIFY (matrix_h)
324 CALL get_qs_env(qs_env, matrix_h_kp=matrix_h)
325
326 IF (.NOT. ofdft) THEN
327 DO img = 1, nimages
328 CALL dbcsr_copy(matrix_h(1, img)%matrix, matrix_t(1, img)%matrix, &
329 keep_sparsity=.true., name="CORE HAMILTONIAN MATRIX")
330 END DO
331 END IF
332
333 NULLIFY (qs_kind_set, atomic_kind_set, particle_set)
334 CALL get_qs_env(qs_env=qs_env, qs_kind_set=qs_kind_set, atomic_kind_set=atomic_kind_set, &
335 particle_set=particle_set)
336
337 IF (.NOT. ofdft) THEN
338 ! relativistic atomic correction to kinetic energy
339 IF (qs_env%rel_control%rel_method /= rel_none) THEN
340 IF (qs_env%rel_control%rel_transformation == rel_trans_atom) THEN
341 IF (nimages == 1) THEN
342 ic = 1
343 ELSE
344 CALL get_ks_env(ks_env=ks_env, kpoints=kpoints)
345 CALL get_kpoint_info(kpoint=kpoints, cell_to_index=cell_to_index)
346 ic = cell_to_index(0, 0, 0)
347 END IF
348 CALL build_atomic_relmat(matrix_h(1, 1)%matrix, atomic_kind_set, qs_kind_set)
349 ELSE
350 cpabort("Relativistic corrections of this type are currently not implemented")
351 END IF
352 END IF
353 END IF
354
355 ! *** core and pseudopotentials
356 CALL core_matrices(qs_env, matrix_h, matrix_p, calculate_forces, nder)
357
358 ! *** GAPW one-center-expansion (oce) matrices
359 NULLIFY (sap_oce)
360 CALL get_qs_env(qs_env=qs_env, sap_oce=sap_oce)
361 NULLIFY (oce)
362 IF (dft_control%qs_control%gapw .OR. dft_control%qs_control%gapw_xc) THEN
363 CALL get_qs_env(qs_env=qs_env, oce=oce)
364 CALL create_oce_set(oce)
365 nkind = SIZE(atomic_kind_set)
366 CALL allocate_oce_set(oce, nkind)
367 eps_fit = dft_control%qs_control%gapw_control%eps_fit
368 IF (ASSOCIATED(sap_oce)) &
369 CALL build_oce_matrices(oce%intac, calculate_forces, nder, qs_kind_set, particle_set, &
370 sap_oce, eps_fit)
371 END IF
372
373 ! *** KG atomic potentials for nonadditive kinetic energy
374 IF (dft_control%qs_control%do_kg) THEN
375 IF (qs_env%kg_env%tnadd_method == kg_tnadd_atomic) THEN
376 CALL get_qs_env(qs_env=qs_env, kg_env=kg_env, virial=virial, dbcsr_dist=dbcsr_dist)
377 use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
378 CALL build_tnadd_mat(kg_env, matrix_p, force, virial, calculate_forces, use_virial, &
379 qs_kind_set, atomic_kind_set, particle_set, sab_orb, dbcsr_dist)
380 END IF
381 END IF
382
383 ! *** Put the core Hamiltonian matrix in the QS environment ***
384 CALL set_qs_env(qs_env, oce=oce)
385 CALL set_ks_env(ks_env, matrix_s_kp=matrix_s, kinetic_kp=matrix_t, matrix_h_kp=matrix_h)
386
387 ! *** Print matrices if requested
388 CALL dump_info_core_hamiltonian(qs_env, calculate_forces)
389
390 ! *** Overlap condition number
391 IF (.NOT. calculate_forces) THEN
392 IF (cp_print_key_should_output(logger%iter_info, qs_env%input, &
393 "DFT%PRINT%OVERLAP_CONDITION") .NE. 0) THEN
394 iw = cp_print_key_unit_nr(logger, qs_env%input, "DFT%PRINT%OVERLAP_CONDITION", &
395 extension=".Log")
396 CALL section_vals_val_get(qs_env%input, "DFT%PRINT%OVERLAP_CONDITION%1-NORM", l_val=norml1)
397 CALL section_vals_val_get(qs_env%input, "DFT%PRINT%OVERLAP_CONDITION%DIAGONALIZATION", l_val=norml2)
398 CALL section_vals_val_get(qs_env%input, "DFT%PRINT%OVERLAP_CONDITION%ARNOLDI", l_val=use_arnoldi)
399 CALL get_qs_env(qs_env=qs_env, blacs_env=blacs_env)
400 CALL overlap_condnum(matrix_s, condnum, iw, norml1, norml2, use_arnoldi, blacs_env)
401 END IF
402 END IF
403
404 CALL timestop(handle)
405
406 END SUBROUTINE build_core_hamiltonian_matrix
407
408! **************************************************************************************************
409!> \brief ...
410!> \param qs_env ...
411!> \param matrix_h ...
412!> \param matrix_p ...
413!> \param calculate_forces ...
414!> \param nder ...
415! **************************************************************************************************
416 SUBROUTINE core_matrices(qs_env, matrix_h, matrix_p, calculate_forces, nder)
417
418 TYPE(qs_environment_type), POINTER :: qs_env
419 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_h, matrix_p
420 LOGICAL, INTENT(IN) :: calculate_forces
421 INTEGER, INTENT(IN) :: nder
422
423 INTEGER :: nimages
424 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index
425 LOGICAL :: all_present, my_gt_nl, ppl_present, &
426 ppnl_present, use_virial
427 REAL(kind=dp) :: eps_ppnl
428 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
429 TYPE(dft_control_type), POINTER :: dft_control
430 TYPE(kpoint_type), POINTER :: kpoints
431 TYPE(lri_environment_type), POINTER :: lri_env
432 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
433 POINTER :: sab_orb, sac_ae, sac_ppl, sap_ppnl
434 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
435 TYPE(qs_force_type), DIMENSION(:), POINTER :: force
436 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
437 TYPE(qs_ks_env_type), POINTER :: ks_env
438 TYPE(virial_type), POINTER :: virial
439
440 NULLIFY (dft_control)
441 CALL get_qs_env(qs_env=qs_env, ks_env=ks_env, dft_control=dft_control)
442 nimages = dft_control%nimages
443
444 ! check whether a gauge transformed version of the non-local potential part has to be used
445 my_gt_nl = .false.
446 IF (qs_env%run_rtp) THEN
447 cpassert(ASSOCIATED(dft_control%rtp_control))
448 IF (dft_control%rtp_control%velocity_gauge) THEN
449 my_gt_nl = dft_control%rtp_control%nl_gauge_transform
450 END IF
451 END IF
452
453 ! prepare for k-points
454 NULLIFY (cell_to_index)
455 IF (nimages > 1) THEN
456 CALL get_ks_env(ks_env=ks_env, kpoints=kpoints)
457 CALL get_kpoint_info(kpoint=kpoints, cell_to_index=cell_to_index)
458 dft_control%qs_control%do_ppl_method = do_ppl_analytic
459 END IF
460 ! force analytic ppl calculation for GAPW methods
461 IF (dft_control%qs_control%gapw .OR. dft_control%qs_control%gapw_xc) THEN
462 dft_control%qs_control%do_ppl_method = do_ppl_analytic
463 END IF
464
465 ! force
466 NULLIFY (force)
467 IF (calculate_forces) CALL get_qs_env(qs_env=qs_env, force=force)
468 ! virial
469 CALL get_qs_env(qs_env=qs_env, virial=virial)
470 use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
471
472 NULLIFY (qs_kind_set, atomic_kind_set, particle_set)
473 CALL get_qs_env(qs_env=qs_env, qs_kind_set=qs_kind_set, atomic_kind_set=atomic_kind_set, &
474 particle_set=particle_set)
475
476 NULLIFY (sab_orb, sac_ae, sac_ppl, sap_ppnl)
477 CALL get_qs_env(qs_env=qs_env, &
478 sab_orb=sab_orb, &
479 sac_ae=sac_ae, &
480 sac_ppl=sac_ppl, &
481 sap_ppnl=sap_ppnl)
482
483 ! *** compute the nuclear attraction contribution to the core hamiltonian ***
484 all_present = ASSOCIATED(sac_ae)
485 IF (all_present) THEN
486 CALL build_core_ae(matrix_h, matrix_p, force, virial, calculate_forces, use_virial, nder, &
487 qs_kind_set, atomic_kind_set, particle_set, sab_orb, sac_ae, nimages, cell_to_index)
488 END IF
489
490 ! *** compute the ppl contribution to the core hamiltonian ***
491 ppl_present = ASSOCIATED(sac_ppl)
492 IF (ppl_present) THEN
493 IF (dft_control%qs_control%do_ppl_method == do_ppl_analytic) THEN
494 IF (dft_control%qs_control%lrigpw) THEN
495 CALL get_qs_env(qs_env, lri_env=lri_env)
496 IF (lri_env%ppl_ri) THEN
497 IF (lri_env%exact_1c_terms) THEN
498 cpabort("not implemented")
499 END IF
500 ELSE
501 CALL build_core_ppl(matrix_h, matrix_p, force, virial, calculate_forces, use_virial, nder, &
502 qs_kind_set, atomic_kind_set, particle_set, sab_orb, sac_ppl, &
503 nimages, cell_to_index, "ORB")
504 END IF
505 ELSE
506 CALL build_core_ppl(matrix_h, matrix_p, force, virial, calculate_forces, use_virial, nder, &
507 qs_kind_set, atomic_kind_set, particle_set, sab_orb, sac_ppl, &
508 nimages, cell_to_index, "ORB")
509 END IF
510 END IF
511 END IF
512
513 ! *** compute the ppnl contribution to the core hamiltonian ***
514 eps_ppnl = dft_control%qs_control%eps_ppnl
515 ppnl_present = ASSOCIATED(sap_ppnl)
516 IF (ppnl_present) THEN
517 IF (.NOT. my_gt_nl) THEN
518 CALL build_core_ppnl(matrix_h, matrix_p, force, virial, calculate_forces, use_virial, nder, &
519 qs_kind_set, atomic_kind_set, particle_set, sab_orb, sap_ppnl, eps_ppnl, &
520 nimages, cell_to_index, "ORB")
521 END IF
522 END IF
523
524 END SUBROUTINE core_matrices
525
526! **************************************************************************************************
527!> \brief Adds atomic blocks of relativistic correction for the kinetic energy
528!> \param matrix_h ...
529!> \param atomic_kind_set ...
530!> \param qs_kind_set ...
531! **************************************************************************************************
532 SUBROUTINE build_atomic_relmat(matrix_h, atomic_kind_set, qs_kind_set)
533 TYPE(dbcsr_type), POINTER :: matrix_h
534 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
535 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
536
537 INTEGER :: blk, iatom, ikind, jatom
538 INTEGER, ALLOCATABLE, DIMENSION(:) :: kind_of
539 REAL(kind=dp), DIMENSION(:, :), POINTER :: hblock, reltmat
540 TYPE(dbcsr_iterator_type) :: iter
541
542 CALL get_atomic_kind_set(atomic_kind_set, kind_of=kind_of)
543
544 CALL dbcsr_iterator_start(iter, matrix_h)
545 DO WHILE (dbcsr_iterator_blocks_left(iter))
546 CALL dbcsr_iterator_next_block(iter, iatom, jatom, hblock, blk)
547 IF (iatom == jatom) THEN
548 ikind = kind_of(iatom)
549 CALL get_qs_kind(qs_kind_set(ikind), reltmat=reltmat)
550 IF (ASSOCIATED(reltmat)) hblock = hblock + reltmat
551 END IF
552 END DO
553 CALL dbcsr_iterator_stop(iter)
554
555 END SUBROUTINE build_atomic_relmat
556
557! **************************************************************************************************
558!> \brief Possibly prints matrices after the construction of the Core
559!> Hamiltonian Matrix
560!> \param qs_env ...
561!> \param calculate_forces ...
562! **************************************************************************************************
563 SUBROUTINE dump_info_core_hamiltonian(qs_env, calculate_forces)
564 TYPE(qs_environment_type), POINTER :: qs_env
565 LOGICAL, INTENT(IN) :: calculate_forces
566
567 CHARACTER(LEN=*), PARAMETER :: routinen = 'dump_info_core_hamiltonian'
568
569 INTEGER :: after, handle, i, ic, iw, output_unit
570 LOGICAL :: omit_headers
571 TYPE(cp_logger_type), POINTER :: logger
572 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_v
573 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrixkp_h, matrixkp_s, matrixkp_t
574 TYPE(mp_para_env_type), POINTER :: para_env
575
576 CALL timeset(routinen, handle)
577
578 NULLIFY (logger, matrix_v, para_env)
579 logger => cp_get_default_logger()
580 CALL get_qs_env(qs_env, para_env=para_env)
581
582 ! Print the distribution of the overlap matrix blocks
583 ! this duplicates causes duplicate printing at the force calc
584 IF (.NOT. calculate_forces) THEN
585 IF (btest(cp_print_key_should_output(logger%iter_info, &
586 qs_env%input, "PRINT%DISTRIBUTION"), cp_p_file)) THEN
587 output_unit = cp_print_key_unit_nr(logger, qs_env%input, "PRINT%DISTRIBUTION", &
588 extension=".distribution")
589 CALL get_qs_env(qs_env, matrix_s_kp=matrixkp_s)
590 CALL cp_dbcsr_write_matrix_dist(matrixkp_s(1, 1)%matrix, output_unit, para_env)
591 CALL cp_print_key_finished_output(output_unit, logger, qs_env%input, "PRINT%DISTRIBUTION")
592 END IF
593 END IF
594
595 CALL section_vals_val_get(qs_env%input, "DFT%PRINT%AO_MATRICES%OMIT_HEADERS", l_val=omit_headers)
596 ! Print the overlap integral matrix, if requested
597 IF (btest(cp_print_key_should_output(logger%iter_info, &
598 qs_env%input, "DFT%PRINT%AO_MATRICES/OVERLAP"), cp_p_file)) THEN
599 iw = cp_print_key_unit_nr(logger, qs_env%input, "DFT%PRINT%AO_MATRICES/OVERLAP", &
600 extension=".Log")
601 CALL section_vals_val_get(qs_env%input, "DFT%PRINT%AO_MATRICES%NDIGITS", i_val=after)
602 after = min(max(after, 1), 16)
603 CALL get_qs_env(qs_env, matrix_s_kp=matrixkp_s)
604 IF (ASSOCIATED(matrixkp_s)) THEN
605 DO ic = 1, SIZE(matrixkp_s, 2)
606 CALL cp_dbcsr_write_sparse_matrix(matrixkp_s(1, ic)%matrix, 4, after, qs_env, para_env, &
607 output_unit=iw, omit_headers=omit_headers)
608 END DO
609 IF (btest(cp_print_key_should_output(logger%iter_info, qs_env%input, &
610 "DFT%PRINT%AO_MATRICES/DERIVATIVES"), cp_p_file)) THEN
611 DO ic = 1, SIZE(matrixkp_s, 2)
612 DO i = 2, SIZE(matrixkp_s, 1)
613 CALL cp_dbcsr_write_sparse_matrix(matrixkp_s(i, ic)%matrix, 4, after, qs_env, para_env, &
614 output_unit=iw, omit_headers=omit_headers)
615 END DO
616 END DO
617 END IF
618 END IF
619 CALL cp_print_key_finished_output(iw, logger, qs_env%input, &
620 "DFT%PRINT%AO_MATRICES/OVERLAP")
621 END IF
622
623 ! Print the kinetic energy integral matrix, if requested
624 IF (btest(cp_print_key_should_output(logger%iter_info, &
625 qs_env%input, "DFT%PRINT%AO_MATRICES/KINETIC_ENERGY"), cp_p_file)) THEN
626 iw = cp_print_key_unit_nr(logger, qs_env%input, "DFT%PRINT%AO_MATRICES/KINETIC_ENERGY", &
627 extension=".Log")
628 CALL section_vals_val_get(qs_env%input, "DFT%PRINT%AO_MATRICES%NDIGITS", i_val=after)
629 after = min(max(after, 1), 16)
630 CALL get_qs_env(qs_env, kinetic_kp=matrixkp_t)
631 IF (ASSOCIATED(matrixkp_t)) THEN
632 DO ic = 1, SIZE(matrixkp_t, 2)
633 CALL cp_dbcsr_write_sparse_matrix(matrixkp_t(1, ic)%matrix, 4, after, qs_env, para_env, &
634 output_unit=iw, omit_headers=omit_headers)
635 END DO
636 END IF
637 CALL cp_print_key_finished_output(iw, logger, qs_env%input, &
638 "DFT%PRINT%AO_MATRICES/KINETIC_ENERGY")
639 END IF
640
641 ! Print the potential energy matrix, if requested
642 IF (btest(cp_print_key_should_output(logger%iter_info, &
643 qs_env%input, "DFT%PRINT%AO_MATRICES/POTENTIAL_ENERGY"), cp_p_file)) THEN
644 iw = cp_print_key_unit_nr(logger, qs_env%input, "DFT%PRINT%AO_MATRICES/POTENTIAL_ENERGY", &
645 extension=".Log")
646 CALL section_vals_val_get(qs_env%input, "DFT%PRINT%AO_MATRICES%NDIGITS", i_val=after)
647 after = min(max(after, 1), 16)
648 CALL get_qs_env(qs_env, matrix_h_kp=matrixkp_h, kinetic_kp=matrixkp_t)
649 IF (ASSOCIATED(matrixkp_h)) THEN
650 IF (SIZE(matrixkp_h, 2) == 1) THEN
651 CALL dbcsr_allocate_matrix_set(matrix_v, 1)
652 ALLOCATE (matrix_v(1)%matrix)
653 CALL dbcsr_copy(matrix_v(1)%matrix, matrixkp_h(1, 1)%matrix, name="POTENTIAL ENERGY MATRIX")
654 CALL dbcsr_add(matrix_v(1)%matrix, matrixkp_t(1, 1)%matrix, &
655 alpha_scalar=1.0_dp, beta_scalar=-1.0_dp)
656 CALL cp_dbcsr_write_sparse_matrix(matrix_v(1)%matrix, 4, after, qs_env, &
657 para_env, output_unit=iw, omit_headers=omit_headers)
658 CALL dbcsr_deallocate_matrix_set(matrix_v)
659 ELSE
660 cpwarn("Printing of potential energy matrix not implemented for k-points")
661 END IF
662 END IF
663 CALL cp_print_key_finished_output(iw, logger, qs_env%input, &
664 "DFT%PRINT%AO_MATRICES/POTENTIAL_ENERGY")
665 END IF
666
667 ! Print the core Hamiltonian matrix, if requested
668 IF (btest(cp_print_key_should_output(logger%iter_info, &
669 qs_env%input, "DFT%PRINT%AO_MATRICES/CORE_HAMILTONIAN"), cp_p_file)) THEN
670 iw = cp_print_key_unit_nr(logger, qs_env%input, "DFT%PRINT%AO_MATRICES/CORE_HAMILTONIAN", &
671 extension=".Log")
672 CALL section_vals_val_get(qs_env%input, "DFT%PRINT%AO_MATRICES%NDIGITS", i_val=after)
673 after = min(max(after, 1), 16)
674 CALL get_qs_env(qs_env, matrix_h_kp=matrixkp_h)
675 IF (ASSOCIATED(matrixkp_h)) THEN
676 DO ic = 1, SIZE(matrixkp_h, 2)
677 CALL cp_dbcsr_write_sparse_matrix(matrixkp_h(1, ic)%matrix, 4, after, qs_env, para_env, &
678 output_unit=iw, omit_headers=omit_headers)
679 END DO
680 END IF
681 CALL cp_print_key_finished_output(iw, logger, qs_env%input, &
682 "DFT%PRINT%AO_MATRICES/CORE_HAMILTONIAN")
683 END IF
684
685 CALL timestop(handle)
686
687 END SUBROUTINE dump_info_core_hamiltonian
688
689! **************************************************************************************************
690!> \brief (Re-)allocate matrix_h based on the template (typically the overlap matrix)
691!> \param qs_env ...
692!> \param template ...
693!> \param is_complex ...
694! **************************************************************************************************
695 SUBROUTINE qs_matrix_h_allocate(qs_env, template, is_complex)
696 TYPE(qs_environment_type) :: qs_env
697 TYPE(dbcsr_type), INTENT(in) :: template
698 LOGICAL, INTENT(in) :: is_complex
699
700 CHARACTER(LEN=default_string_length) :: headline
701 INTEGER :: img, nimages
702 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_h, matrix_h_im
703 TYPE(dft_control_type), POINTER :: dft_control
704 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
705 POINTER :: sab_orb
706 TYPE(qs_ks_env_type), POINTER :: ks_env
707
708 NULLIFY (matrix_h, matrix_h_im, sab_orb, dft_control, ks_env)
709 CALL get_qs_env(qs_env=qs_env, &
710 matrix_h_kp=matrix_h, &
711 matrix_h_im_kp=matrix_h_im, &
712 sab_orb=sab_orb, &
713 dft_control=dft_control, &
714 ks_env=ks_env)
715
716 nimages = dft_control%nimages
717 CALL dbcsr_allocate_matrix_set(matrix_h, 1, nimages)
718 headline = "CORE HAMILTONIAN MATRIX"
719 DO img = 1, nimages
720 ALLOCATE (matrix_h(1, img)%matrix)
721 CALL dbcsr_create(matrix_h(1, img)%matrix, name=trim(headline), template=template)
722 CALL cp_dbcsr_alloc_block_from_nbl(matrix_h(1, img)%matrix, sab_orb)
723 CALL dbcsr_set(matrix_h(1, img)%matrix, 0.0_dp)
724 END DO
725 CALL set_ks_env(ks_env, matrix_h_kp=matrix_h)
726
727 IF (is_complex) THEN
728 headline = "IMAGINARY PART OF CORE HAMILTONIAN MATRIX"
729 CALL dbcsr_allocate_matrix_set(matrix_h_im, 1, nimages)
730 DO img = 1, nimages
731 ALLOCATE (matrix_h_im(1, img)%matrix)
732 CALL dbcsr_create(matrix_h_im(1, img)%matrix, name=trim(headline), template=template, &
733 matrix_type=dbcsr_type_antisymmetric)
734 CALL cp_dbcsr_alloc_block_from_nbl(matrix_h_im(1, img)%matrix, sab_orb)
735 CALL dbcsr_set(matrix_h_im(1, img)%matrix, 0.0_dp)
736 END DO
737 CALL set_ks_env(ks_env, matrix_h_im_kp=matrix_h_im)
738 END IF
739
740 END SUBROUTINE qs_matrix_h_allocate
741
742! **************************************************************************************************
743!> \brief (Re-)allocates matrix_h_im from matrix_h
744!> \param qs_env ...
745! **************************************************************************************************
746 SUBROUTINE qs_matrix_h_allocate_imag_from_real(qs_env)
747 TYPE(qs_environment_type) :: qs_env
748
749 CHARACTER(LEN=default_string_length) :: headline
750 INTEGER :: image, nimages
751 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_h, matrix_h_im
752 TYPE(dbcsr_type), POINTER :: template
753 TYPE(dft_control_type), POINTER :: dft_control
754 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
755 POINTER :: sab_orb
756 TYPE(qs_ks_env_type), POINTER :: ks_env
757
758 NULLIFY (matrix_h_im, matrix_h, dft_control, template, sab_orb, ks_env)
759
760 CALL get_qs_env(qs_env, &
761 matrix_h_im_kp=matrix_h_im, &
762 matrix_h_kp=matrix_h, &
763 dft_control=dft_control, &
764 sab_orb=sab_orb, &
765 ks_env=ks_env)
766
767 nimages = dft_control%nimages
768
769 cpassert(nimages .EQ. SIZE(matrix_h, 2))
770
771 CALL dbcsr_allocate_matrix_set(matrix_h_im, 1, nimages)
772
773 DO image = 1, nimages
774 headline = "IMAGINARY CORE HAMILTONIAN MATRIX"
775 ALLOCATE (matrix_h_im(1, image)%matrix)
776 template => matrix_h(1, image)%matrix ! base on real part, but anti-symmetric
777 CALL dbcsr_create(matrix=matrix_h_im(1, image)%matrix, template=template, &
778 name=trim(headline), matrix_type=dbcsr_type_antisymmetric, nze=0)
779 CALL cp_dbcsr_alloc_block_from_nbl(matrix_h_im(1, image)%matrix, sab_orb)
780 CALL dbcsr_set(matrix_h_im(1, image)%matrix, 0.0_dp)
781 END DO
782 CALL set_ks_env(ks_env, matrix_h_im_kp=matrix_h_im)
783
784 END SUBROUTINE qs_matrix_h_allocate_imag_from_real
785
786END MODULE qs_core_hamiltonian
cp_dbcsr_operations::dbcsr_allocate_matrix_set
Definition cp_dbcsr_operations.F:81
cp_dbcsr_operations::dbcsr_deallocate_matrix_set
Definition cp_dbcsr_operations.F:89
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
atomic_kind_types::get_atomic_kind_set
subroutine, public get_atomic_kind_set(atomic_kind_set, atom_of_kind, kind_of, natom_of_kind, maxatom, natom, nshell, fist_potential_present, shell_present, shell_adiabatic, shell_check_distance, damping_present)
Get attributes of an atomic kind set.
Definition atomic_kind_types.F:223
core_ae
Calculation of the nuclear attraction contribution to the core Hamiltonian <a|erfc|b> :we only calcul...
Definition core_ae.F:14
core_ae::build_core_ae
subroutine, public build_core_ae(matrix_h, matrix_p, force, virial, calculate_forces, use_virial, nder, qs_kind_set, atomic_kind_set, particle_set, sab_orb, sac_ae, nimages, cell_to_index)
...
Definition core_ae.F:84
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)
...
Definition core_ppl.F:95
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)
...
Definition core_ppnl.F:89
cp_blacs_env
methods related to the blacs parallel environment
Definition cp_blacs_env.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_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_output
DBCSR output in CP2K.
Definition cp_dbcsr_output.F:17
cp_dbcsr_output::cp_dbcsr_write_matrix_dist
subroutine, public cp_dbcsr_write_matrix_dist(matrix, output_unit, para_env)
Print the distribution of a sparse matrix.
Definition cp_dbcsr_output.F:587
cp_dbcsr_output::cp_dbcsr_write_sparse_matrix
subroutine, public cp_dbcsr_write_sparse_matrix(sparse_matrix, before, after, qs_env, para_env, first_row, last_row, first_col, last_col, scale, output_unit, omit_headers)
...
Definition cp_dbcsr_output.F:163
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::cp_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
Definition cp_output_handling.F:803
cp_output_handling::cp_print_key_finished_output
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
Definition cp_output_handling.F:1013
cp_output_handling::cp_p_file
integer, parameter, public cp_p_file
Definition cp_output_handling.F:103
cp_output_handling::cp_print_key_should_output
integer function, public cp_print_key_should_output(iteration_info, basis_section, print_key_path, used_print_key, first_time)
returns what should be done with the given property if btest(res,cp_p_store) then the property should...
Definition cp_output_handling.F:345
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::do_admm_purify_none
integer, parameter, public do_admm_purify_none
Definition input_constants.F:848
input_constants::kg_tnadd_atomic
integer, parameter, public kg_tnadd_atomic
Definition input_constants.F:1130
input_constants::rel_trans_atom
integer, parameter, public rel_trans_atom
Definition input_constants.F:609
input_constants::rel_none
integer, parameter, public rel_none
Definition input_constants.F:603
input_constants::do_ppl_analytic
integer, parameter, public do_ppl_analytic
Definition input_constants.F:274
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1040
kg_environment_types
Types needed for a Kim-Gordon-like partitioning into molecular subunits.
Definition kg_environment_types.F:15
kg_tnadd_mat
Calculation of the local potential contribution of the nonadditive kinetic energy <a|V(local)|b> = <a...
Definition kg_tnadd_mat.F:13
kg_tnadd_mat::build_tnadd_mat
subroutine, public build_tnadd_mat(kg_env, matrix_p, force, virial, calculate_forces, use_virial, qs_kind_set, atomic_kind_set, particle_set, sab_orb, dbcsr_dist)
...
Definition kg_tnadd_mat.F:85
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
kpoint_types
Types and basic routines needed for a kpoint calculation.
Definition kpoint_types.F:15
kpoint_types::get_kpoint_info
subroutine, public get_kpoint_info(kpoint, kp_scheme, nkp_grid, kp_shift, symmetry, verbose, full_grid, use_real_wfn, eps_geo, parallel_group_size, kp_range, nkp, xkp, wkp, para_env, blacs_env_all, para_env_kp, para_env_inter_kp, blacs_env, kp_env, kp_aux_env, mpools, iogrp, nkp_groups, kp_dist, cell_to_index, index_to_cell, sab_nl, sab_nl_nosym)
Retrieve information from a kpoint environment.
Definition kpoint_types.F:333
lri_environment_types
contains the types and subroutines for dealing with the lri_env lri : local resolution of the identit...
Definition lri_environment_types.F:18
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
qs_condnum
Calculation of overlap matrix condition numbers.
Definition qs_condnum.F:13
qs_condnum::overlap_condnum
subroutine, public overlap_condnum(matrixkp_s, condnum, iunit, norml1, norml2, use_arnoldi, blacs_env)
Calculation of the overlap matrix Condition Number.
Definition qs_condnum.F:64
qs_core_hamiltonian
Calculation of the core Hamiltonian integral matrix <a|H|b> over Cartesian Gaussian-type functions.
Definition qs_core_hamiltonian.F:77
qs_core_hamiltonian::build_core_hamiltonian_matrix
subroutine, public build_core_hamiltonian_matrix(qs_env, calculate_forces)
Cosntruction of the QS Core Hamiltonian Matrix.
Definition qs_core_hamiltonian.F:157
qs_core_hamiltonian::dump_info_core_hamiltonian
subroutine, public dump_info_core_hamiltonian(qs_env, calculate_forces)
Possibly prints matrices after the construction of the Core Hamiltonian Matrix.
Definition qs_core_hamiltonian.F:564
qs_core_hamiltonian::qs_matrix_h_allocate_imag_from_real
subroutine, public qs_matrix_h_allocate_imag_from_real(qs_env)
(Re-)allocates matrix_h_im from matrix_h
Definition qs_core_hamiltonian.F:747
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::set_qs_env
subroutine, public set_qs_env(qs_env, super_cell, mos, qmmm, qmmm_periodic, ewald_env, ewald_pw, mpools, rho_external, external_vxc, mask, scf_control, rel_control, qs_charges, ks_env, ks_qmmm_env, wf_history, scf_env, active_space, input, oce, rho_atom_set, rho0_atom_set, rho0_mpole, run_rtp, rtp, rhoz_set, rhoz_tot, ecoul_1c, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, efield, linres_control, xas_env, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, ls_scf_env, do_transport, transport_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, gcp_env, mp2_env, bs_env, kg_env, force, kpoints, wanniercentres, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, rhs)
Set the QUICKSTEP environment.
Definition qs_environment_types.F:1035
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_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, 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, rhs)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:502
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_kind_types::get_qs_kind
subroutine, public get_qs_kind(qs_kind, basis_set, basis_type, ncgf, nsgf, all_potential, tnadd_potential, gth_potential, sgp_potential, upf_potential, se_parameter, dftb_parameter, xtb_parameter, dftb3_param, zeff, elec_conf, mao, lmax_dftb, alpha_core_charge, ccore_charge, core_charge, core_charge_radius, paw_proj_set, paw_atom, hard_radius, hard0_radius, max_rad_local, covalent_radius, vdw_radius, gpw_r3d_rs_type_forced, harmonics, max_iso_not0, max_s_harm, grid_atom, ngrid_ang, ngrid_rad, lmax_rho0, dft_plus_u_atom, l_of_dft_plus_u, n_of_dft_plus_u, u_minus_j, u_of_dft_plus_u, j_of_dft_plus_u, alpha_of_dft_plus_u, beta_of_dft_plus_u, j0_of_dft_plus_u, occupation_of_dft_plus_u, dispersion, bs_occupation, magnetization, no_optimize, addel, laddel, naddel, orbitals, max_scf, eps_scf, smear, u_ramping, u_minus_j_target, eps_u_ramping, init_u_ramping_each_scf, reltmat, ghost, floating, name, element_symbol, pao_basis_size, pao_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition qs_kind_types.F:451
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_ks_types::set_ks_env
subroutine, public set_ks_env(ks_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, complex_ks, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, kinetic, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_ks_im_kp, vppl, rho_core, rho_nlcc, rho_nlcc_g, vee, neighbor_list_id, kpoints, sab_orb, sab_all, sac_ae, sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym, task_list, task_list_soft, subsys, dft_control, dbcsr_dist, distribution_2d, pw_env, para_env, blacs_env)
...
Definition qs_ks_types.F:567
qs_ks_types::get_ks_env
subroutine, public get_ks_env(ks_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, complex_ks, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, kinetic, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_ks_im_kp, rho, rho_xc, vppl, rho_core, rho_nlcc, rho_nlcc_g, vee, neighbor_list_id, sab_orb, sab_all, sac_ae, sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym, task_list, task_list_soft, kpoints, do_kpoints, atomic_kind_set, qs_kind_set, cell, cell_ref, use_ref_cell, particle_set, energy, force, local_particles, local_molecules, molecule_kind_set, molecule_set, subsys, cp_subsys, virial, results, atprop, nkind, natom, dft_control, dbcsr_dist, distribution_2d, pw_env, para_env, blacs_env, nelectron_total, nelectron_spin)
...
Definition qs_ks_types.F:330
qs_neighbor_list_types
Define the neighbor list data types and the corresponding functionality.
Definition qs_neighbor_list_types.F:17
qs_oce_methods
Routines for the construction of the coefficients for the expansion of the atomic densities rho1_hard...
Definition qs_oce_methods.F:16
qs_oce_methods::build_oce_matrices
subroutine, public build_oce_matrices(intac, calculate_forces, nder, qs_kind_set, particle_set, sap_oce, eps_fit)
Set up the sparse matrix for the coefficients of one center expansions This routine uses the same log...
Definition qs_oce_methods.F:506
qs_oce_types
Definition qs_oce_types.F:8
qs_oce_types::allocate_oce_set
subroutine, public allocate_oce_set(oce_set, nkind)
Allocate and initialize the matrix set of oce coefficients.
Definition qs_oce_types.F:60
qs_oce_types::create_oce_set
subroutine, public create_oce_set(oce_set)
...
Definition qs_oce_types.F:79
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
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
cp_blacs_env::cp_blacs_env_type
represent a blacs multidimensional parallel environment (for the mpi corrispective see cp_paratypes/m...
Definition cp_blacs_env.F:53
cp_control_types::dft_control_type
Definition cp_control_types.F:559
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
kg_environment_types::kg_environment_type
Contains all the info needed for KG runs...
Definition kg_environment_types.F:102
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:138
lri_environment_types::lri_environment_type
Definition lri_environment_types.F:269
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:215
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:135
qs_neighbor_list_types::neighbor_list_set_p_type
Definition qs_neighbor_list_types.F:67
qs_oce_types::oce_matrix_type
Definition qs_oce_types.F:37
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