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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 2000-2026 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 USE cp_blacs_env, ONLY: cp_blacs_env_type
80 USE cp_control_types, ONLY: dft_control_type
81 USE cp_dbcsr_api, ONLY: dbcsr_add,&
82 dbcsr_copy,&
83 dbcsr_create,&
84 dbcsr_distribution_type,&
85 dbcsr_p_type,&
86 dbcsr_set,&
87 dbcsr_type,&
88 dbcsr_type_antisymmetric
89 USE cp_dbcsr_cp2k_link, ONLY: cp_dbcsr_alloc_block_from_nbl
90 USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set,&
91 dbcsr_deallocate_matrix_set
92 USE cp_dbcsr_output, ONLY: cp_dbcsr_write_matrix_dist,&
93 cp_dbcsr_write_sparse_matrix
94 USE cp_log_handling, ONLY: cp_get_default_logger,&
95 cp_logger_type
96 USE cp_output_handling, ONLY: cp_p_file,&
97 cp_print_key_finished_output,&
98 cp_print_key_should_output,&
99 cp_print_key_unit_nr
100 USE input_constants, ONLY: do_admm_purify_none,&
101 kg_tnadd_atomic,&
102 plus_u_tensorial
103 USE input_section_types, ONLY: section_vals_val_get
104 USE kg_environment_types, ONLY: kg_environment_type
105 USE kg_tnadd_mat, ONLY: build_tnadd_mat
106 USE kinds, ONLY: default_string_length,&
107 dp
108 USE message_passing, ONLY: mp_para_env_type
109 USE particle_types, ONLY: particle_type
110 USE qs_cneo_methods, ONLY: cneo_core_matrices
111 USE qs_condnum, ONLY: overlap_condnum
112 USE qs_core_matrices, ONLY: core_matrices,&
113 kinetic_energy_matrix
114 USE qs_environment_types, ONLY: get_qs_env,&
115 qs_environment_type,&
116 set_qs_env
117 USE qs_force_types, ONLY: qs_force_type
118 USE qs_kind_types, ONLY: get_qs_kind,&
119 qs_kind_type
120 USE qs_ks_types, ONLY: get_ks_env,&
121 qs_ks_env_type,&
122 set_ks_env
123 USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
124 USE qs_oce_methods, ONLY: build_oce_matrices
125 USE qs_oce_types, ONLY: allocate_oce_set,&
126 create_oce_set,&
127 oce_matrix_type
128 USE qs_overlap, ONLY: build_overlap_matrix
129 USE qs_rho_types, ONLY: qs_rho_get,&
130 qs_rho_type
131 USE virial_types, ONLY: virial_type
132#include "./base/base_uses.f90"
133
134 IMPLICIT NONE
135
136 PRIVATE
137
138 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_core_hamiltonian'
139
140 PUBLIC :: build_core_hamiltonian_matrix
141 PUBLIC :: dump_info_core_hamiltonian, qs_matrix_h_allocate_imag_from_real
142
143CONTAINS
144
145! **************************************************************************************************
146!> \brief Cosntruction of the QS Core Hamiltonian Matrix
147!> \param qs_env ...
148!> \param calculate_forces ...
149!> \author Creation (11.03.2002,MK)
150!> Non-redundant calculation of the non-local part of the GTH PP (22.05.2003,MK)
151!> New parallelization scheme (27.06.2003,MK)
152! **************************************************************************************************
153 SUBROUTINE build_core_hamiltonian_matrix(qs_env, calculate_forces)
154
155 TYPE(qs_environment_type), POINTER :: qs_env
156 LOGICAL, INTENT(IN) :: calculate_forces
157
158 CHARACTER(LEN=*), PARAMETER :: routinen = 'build_core_hamiltonian_matrix'
159
160 INTEGER :: handle, ikind, img, iw, nder, nders, &
161 nimages, nkind
162 LOGICAL :: dft_plus_u_atom, h_is_complex, norml1, &
163 norml2, ofdft, &
164 tensorial_plus_u_forces, use_arnoldi, &
165 use_virial
166 REAL(kind=dp) :: eps_filter, eps_fit
167 REAL(kind=dp), DIMENSION(2) :: condnum
168 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
169 TYPE(cp_blacs_env_type), POINTER :: blacs_env
170 TYPE(cp_logger_type), POINTER :: logger
171 TYPE(dbcsr_distribution_type), POINTER :: dbcsr_dist
172 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_h, matrix_p, matrix_s, matrix_t, &
173 matrix_w
174 TYPE(dft_control_type), POINTER :: dft_control
175 TYPE(kg_environment_type), POINTER :: kg_env
176 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
177 POINTER :: sab_orb, sap_oce
178 TYPE(oce_matrix_type), POINTER :: oce
179 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
180 TYPE(qs_force_type), DIMENSION(:), POINTER :: force
181 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
182 TYPE(qs_ks_env_type), POINTER :: ks_env
183 TYPE(qs_rho_type), POINTER :: rho
184 TYPE(virial_type), POINTER :: virial
185
186 IF (calculate_forces) THEN
187 CALL timeset(routinen//"_forces", handle)
188 ELSE
189 CALL timeset(routinen, handle)
190 END IF
191
192 NULLIFY (logger)
193 logger => cp_get_default_logger()
194
195 NULLIFY (dft_control)
196 CALL get_qs_env(qs_env=qs_env, dft_control=dft_control)
197
198 NULLIFY (qs_kind_set)
199 CALL get_qs_env(qs_env=qs_env, qs_kind_set=qs_kind_set)
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 tensorial_plus_u_forces = .false.
238 IF (dft_control%plus_u_method_id == plus_u_tensorial) THEN
239 IF (ASSOCIATED(qs_kind_set)) THEN
240 DO ikind = 1, SIZE(qs_kind_set)
241 CALL get_qs_kind(qs_kind_set(ikind), &
242 dft_plus_u_atom=dft_plus_u_atom)
243 IF (dft_plus_u_atom) THEN
244 tensorial_plus_u_forces = .true.
245 EXIT
246 END IF
247 END DO
248 END IF
249 END IF
250 IF (tensorial_plus_u_forces) THEN
251 nders = 1
252 END IF
253
254 IF (dft_control%tddfpt2_control%enabled) THEN
255 nders = 1
256 IF (dft_control%do_admm) THEN
257 IF (dft_control%admm_control%purification_method /= do_admm_purify_none) THEN
258 CALL cp_abort(__location__, &
259 "Only purification method NONE is possible with TDDFT at the moment")
260 END IF
261 END IF
262 END IF
263
264 ! filter for new matrices
265 eps_filter = dft_control%qs_control%eps_filter_matrix
266 !
267 NULLIFY (ks_env)
268 CALL get_qs_env(qs_env=qs_env, ks_env=ks_env)
269 NULLIFY (matrix_s, matrix_t)
270 CALL get_qs_env(qs_env=qs_env, kinetic_kp=matrix_t, matrix_s_kp=matrix_s)
271 NULLIFY (sab_orb)
272 CALL get_qs_env(qs_env=qs_env, sab_orb=sab_orb)
273 NULLIFY (rho, force, matrix_p, matrix_w)
274 IF (calculate_forces) THEN
275 CALL get_qs_env(qs_env=qs_env, force=force, matrix_w_kp=matrix_w)
276 CALL get_qs_env(qs_env=qs_env, rho=rho)
277 CALL qs_rho_get(rho, rho_ao_kp=matrix_p)
278 ! *** If LSD, then combine alpha density and beta density to
279 ! *** total density: alpha <- alpha + beta and
280 ! *** spin density: beta <- alpha - beta
281 ! (since all things can be computed based on the sum of these matrices anyway)
282 ! (matrix_p is restored at the end of the run, matrix_w is left in its modified state
283 ! (as it should not be needed afterwards)
284 IF (SIZE(matrix_p, 1) == 2) THEN
285 DO img = 1, nimages
286 CALL dbcsr_add(matrix_p(1, img)%matrix, matrix_p(2, img)%matrix, &
287 alpha_scalar=1.0_dp, beta_scalar=1.0_dp)
288 CALL dbcsr_add(matrix_p(2, img)%matrix, matrix_p(1, img)%matrix, &
289 alpha_scalar=-2.0_dp, beta_scalar=1.0_dp)
290 CALL dbcsr_add(matrix_w(1, img)%matrix, matrix_w(2, img)%matrix, &
291 alpha_scalar=1.0_dp, beta_scalar=1.0_dp)
292 END DO
293 END IF
294 ELSE
295 NULLIFY (matrix_p, matrix_w)
296 END IF
297
298 ! S matrix
299 CALL build_overlap_matrix(ks_env, nderivative=nders, matrixkp_s=matrix_s, &
300 matrix_name="OVERLAP MATRIX", &
301 basis_type_a="ORB", &
302 basis_type_b="ORB", &
303 sab_nl=sab_orb, calculate_forces=calculate_forces, &
304 matrixkp_p=matrix_w)
305
306 IF (calculate_forces) THEN
307 ! *** If LSD, then recover alpha density and beta density ***
308 ! *** from the total density (1) and the spin density (2) ***
309 ! *** The W matrix is neglected, since it will be destroyed ***
310 ! *** in the calling force routine after leaving this routine ***
311 IF (SIZE(matrix_p, 1) == 2) THEN
312 DO img = 1, nimages
313 CALL dbcsr_add(matrix_p(1, img)%matrix, matrix_p(2, img)%matrix, &
314 alpha_scalar=0.5_dp, beta_scalar=0.5_dp)
315 CALL dbcsr_add(matrix_p(2, img)%matrix, matrix_p(1, img)%matrix, &
316 alpha_scalar=-1.0_dp, beta_scalar=1.0_dp)
317 END DO
318 END IF
319 END IF
320
321 ! T matrix
322 CALL kinetic_energy_matrix(qs_env, matrixkp_t=matrix_t, &
323 matrix_p=matrix_p, &
324 matrix_name="KINETIC ENERGY MATRIX", &
325 basis_type="ORB", &
326 sab_orb=sab_orb, &
327 calculate_forces=calculate_forces, &
328 eps_filter=eps_filter)
329
330 ! (Re-)allocate H matrix based on overlap matrix
331 CALL get_ks_env(ks_env, complex_ks=h_is_complex)
332 CALL qs_matrix_h_allocate(qs_env, matrix_s(1, 1)%matrix, is_complex=h_is_complex)
333
334 NULLIFY (matrix_h)
335 CALL get_qs_env(qs_env, matrix_h_kp=matrix_h)
336
337 IF (.NOT. ofdft) THEN
338 DO img = 1, nimages
339 CALL dbcsr_copy(matrix_h(1, img)%matrix, matrix_t(1, img)%matrix, &
340 keep_sparsity=.true., name="CORE HAMILTONIAN MATRIX")
341 END DO
342 END IF
343
344 NULLIFY (qs_kind_set, atomic_kind_set, particle_set)
345 CALL get_qs_env(qs_env=qs_env, qs_kind_set=qs_kind_set, atomic_kind_set=atomic_kind_set, &
346 particle_set=particle_set)
347
348 ! *** core and pseudopotentials
349 CALL core_matrices(qs_env, matrix_h, matrix_p, calculate_forces, nder)
350
351 ! *** CNEO nuclear V_core
352 CALL cneo_core_matrices(qs_env, calculate_forces, nder)
353
354 ! *** GAPW one-center-expansion (oce) matrices
355 NULLIFY (sap_oce)
356 CALL get_qs_env(qs_env=qs_env, sap_oce=sap_oce)
357 NULLIFY (oce)
358 IF (dft_control%qs_control%gapw .OR. dft_control%qs_control%gapw_xc) THEN
359 CALL get_qs_env(qs_env=qs_env, oce=oce)
360 CALL create_oce_set(oce)
361 nkind = SIZE(atomic_kind_set)
362 CALL allocate_oce_set(oce, nkind)
363 eps_fit = dft_control%qs_control%gapw_control%eps_fit
364 IF (ASSOCIATED(sap_oce)) THEN
365 CALL build_oce_matrices(oce%intac, calculate_forces, nder, qs_kind_set, particle_set, &
366 sap_oce, eps_fit)
367 END IF
368 END IF
369
370 ! *** KG atomic potentials for nonadditive kinetic energy
371 IF (dft_control%qs_control%do_kg) THEN
372 IF (qs_env%kg_env%tnadd_method == kg_tnadd_atomic) THEN
373 CALL get_qs_env(qs_env=qs_env, kg_env=kg_env, virial=virial, dbcsr_dist=dbcsr_dist)
374 use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
375 CALL build_tnadd_mat(kg_env, matrix_p, force, virial, calculate_forces, use_virial, &
376 qs_kind_set, atomic_kind_set, particle_set, sab_orb, dbcsr_dist)
377 END IF
378 END IF
379
380 ! *** Put the core Hamiltonian matrix in the QS environment ***
381 CALL set_qs_env(qs_env, oce=oce)
382 CALL set_ks_env(ks_env, matrix_s_kp=matrix_s, kinetic_kp=matrix_t, matrix_h_kp=matrix_h)
383
384 ! *** Print matrices if requested
385 CALL dump_info_core_hamiltonian(qs_env, calculate_forces)
386
387 ! *** Overlap condition number
388 IF (.NOT. calculate_forces) THEN
389 IF (cp_print_key_should_output(logger%iter_info, qs_env%input, &
390 "DFT%PRINT%OVERLAP_CONDITION") /= 0) THEN
391 iw = cp_print_key_unit_nr(logger, qs_env%input, "DFT%PRINT%OVERLAP_CONDITION", &
392 extension=".Log")
393 CALL section_vals_val_get(qs_env%input, "DFT%PRINT%OVERLAP_CONDITION%1-NORM", l_val=norml1)
394 CALL section_vals_val_get(qs_env%input, "DFT%PRINT%OVERLAP_CONDITION%DIAGONALIZATION", l_val=norml2)
395 CALL section_vals_val_get(qs_env%input, "DFT%PRINT%OVERLAP_CONDITION%ARNOLDI", l_val=use_arnoldi)
396 CALL get_qs_env(qs_env=qs_env, blacs_env=blacs_env)
397 CALL overlap_condnum(matrix_s, condnum, iw, norml1, norml2, use_arnoldi, blacs_env)
398 END IF
399 END IF
400
401 CALL timestop(handle)
402
403 END SUBROUTINE build_core_hamiltonian_matrix
404
405! **************************************************************************************************
406!> \brief Possibly prints matrices after the construction of the Core
407!> Hamiltonian Matrix
408!> \param qs_env ...
409!> \param calculate_forces ...
410! **************************************************************************************************
411 SUBROUTINE dump_info_core_hamiltonian(qs_env, calculate_forces)
412 TYPE(qs_environment_type), POINTER :: qs_env
413 LOGICAL, INTENT(IN) :: calculate_forces
414
415 CHARACTER(LEN=*), PARAMETER :: routinen = 'dump_info_core_hamiltonian'
416
417 INTEGER :: after, handle, i, ic, iw, output_unit
418 LOGICAL :: omit_headers
419 TYPE(cp_logger_type), POINTER :: logger
420 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_v
421 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrixkp_h, matrixkp_s, matrixkp_t
422 TYPE(mp_para_env_type), POINTER :: para_env
423
424 CALL timeset(routinen, handle)
425
426 NULLIFY (logger, matrix_v, para_env)
427 logger => cp_get_default_logger()
428 CALL get_qs_env(qs_env, para_env=para_env)
429
430 ! Print the distribution of the overlap matrix blocks
431 ! this duplicates causes duplicate printing at the force calc
432 IF (.NOT. calculate_forces) THEN
433 IF (btest(cp_print_key_should_output(logger%iter_info, &
434 qs_env%input, "PRINT%DISTRIBUTION"), cp_p_file)) THEN
435 output_unit = cp_print_key_unit_nr(logger, qs_env%input, "PRINT%DISTRIBUTION", &
436 extension=".distribution")
437 CALL get_qs_env(qs_env, matrix_s_kp=matrixkp_s)
438 CALL cp_dbcsr_write_matrix_dist(matrixkp_s(1, 1)%matrix, output_unit, para_env)
439 CALL cp_print_key_finished_output(output_unit, logger, qs_env%input, "PRINT%DISTRIBUTION")
440 END IF
441 END IF
442
443 CALL section_vals_val_get(qs_env%input, "DFT%PRINT%AO_MATRICES%OMIT_HEADERS", l_val=omit_headers)
444 ! Print the overlap integral matrix, if requested
445 IF (btest(cp_print_key_should_output(logger%iter_info, &
446 qs_env%input, "DFT%PRINT%AO_MATRICES/OVERLAP"), cp_p_file)) THEN
447 iw = cp_print_key_unit_nr(logger, qs_env%input, "DFT%PRINT%AO_MATRICES/OVERLAP", &
448 extension=".Log")
449 CALL section_vals_val_get(qs_env%input, "DFT%PRINT%AO_MATRICES%NDIGITS", i_val=after)
450 after = min(max(after, 1), 16)
451 CALL get_qs_env(qs_env, matrix_s_kp=matrixkp_s)
452 IF (ASSOCIATED(matrixkp_s)) THEN
453 DO ic = 1, SIZE(matrixkp_s, 2)
454 CALL cp_dbcsr_write_sparse_matrix(matrixkp_s(1, ic)%matrix, 4, after, qs_env, para_env, &
455 output_unit=iw, omit_headers=omit_headers)
456 END DO
457 IF (btest(cp_print_key_should_output(logger%iter_info, qs_env%input, &
458 "DFT%PRINT%AO_MATRICES/DERIVATIVES"), cp_p_file)) THEN
459 DO ic = 1, SIZE(matrixkp_s, 2)
460 DO i = 2, SIZE(matrixkp_s, 1)
461 CALL cp_dbcsr_write_sparse_matrix(matrixkp_s(i, ic)%matrix, 4, after, qs_env, para_env, &
462 output_unit=iw, omit_headers=omit_headers)
463 END DO
464 END DO
465 END IF
466 END IF
467 CALL cp_print_key_finished_output(iw, logger, qs_env%input, &
468 "DFT%PRINT%AO_MATRICES/OVERLAP")
469 END IF
470
471 ! Print the kinetic energy integral matrix, if requested
472 IF (btest(cp_print_key_should_output(logger%iter_info, &
473 qs_env%input, "DFT%PRINT%AO_MATRICES/KINETIC_ENERGY"), cp_p_file)) THEN
474 iw = cp_print_key_unit_nr(logger, qs_env%input, "DFT%PRINT%AO_MATRICES/KINETIC_ENERGY", &
475 extension=".Log")
476 CALL section_vals_val_get(qs_env%input, "DFT%PRINT%AO_MATRICES%NDIGITS", i_val=after)
477 after = min(max(after, 1), 16)
478 CALL get_qs_env(qs_env, kinetic_kp=matrixkp_t)
479 IF (ASSOCIATED(matrixkp_t)) THEN
480 DO ic = 1, SIZE(matrixkp_t, 2)
481 CALL cp_dbcsr_write_sparse_matrix(matrixkp_t(1, ic)%matrix, 4, after, qs_env, para_env, &
482 output_unit=iw, omit_headers=omit_headers)
483 END DO
484 END IF
485 CALL cp_print_key_finished_output(iw, logger, qs_env%input, &
486 "DFT%PRINT%AO_MATRICES/KINETIC_ENERGY")
487 END IF
488
489 ! Print the potential energy matrix, if requested
490 IF (btest(cp_print_key_should_output(logger%iter_info, &
491 qs_env%input, "DFT%PRINT%AO_MATRICES/POTENTIAL_ENERGY"), cp_p_file)) THEN
492 iw = cp_print_key_unit_nr(logger, qs_env%input, "DFT%PRINT%AO_MATRICES/POTENTIAL_ENERGY", &
493 extension=".Log")
494 CALL section_vals_val_get(qs_env%input, "DFT%PRINT%AO_MATRICES%NDIGITS", i_val=after)
495 after = min(max(after, 1), 16)
496 CALL get_qs_env(qs_env, matrix_h_kp=matrixkp_h, kinetic_kp=matrixkp_t)
497 IF (ASSOCIATED(matrixkp_h)) THEN
498 IF (SIZE(matrixkp_h, 2) == 1) THEN
499 CALL dbcsr_allocate_matrix_set(matrix_v, 1)
500 ALLOCATE (matrix_v(1)%matrix)
501 CALL dbcsr_copy(matrix_v(1)%matrix, matrixkp_h(1, 1)%matrix, name="POTENTIAL ENERGY MATRIX")
502 CALL dbcsr_add(matrix_v(1)%matrix, matrixkp_t(1, 1)%matrix, &
503 alpha_scalar=1.0_dp, beta_scalar=-1.0_dp)
504 CALL cp_dbcsr_write_sparse_matrix(matrix_v(1)%matrix, 4, after, qs_env, &
505 para_env, output_unit=iw, omit_headers=omit_headers)
506 CALL dbcsr_deallocate_matrix_set(matrix_v)
507 ELSE
508 cpwarn("Printing of potential energy matrix not implemented for k-points")
509 END IF
510 END IF
511 CALL cp_print_key_finished_output(iw, logger, qs_env%input, &
512 "DFT%PRINT%AO_MATRICES/POTENTIAL_ENERGY")
513 END IF
514
515 ! Print the core Hamiltonian matrix, if requested
516 IF (btest(cp_print_key_should_output(logger%iter_info, &
517 qs_env%input, "DFT%PRINT%AO_MATRICES/CORE_HAMILTONIAN"), cp_p_file)) THEN
518 iw = cp_print_key_unit_nr(logger, qs_env%input, "DFT%PRINT%AO_MATRICES/CORE_HAMILTONIAN", &
519 extension=".Log")
520 CALL section_vals_val_get(qs_env%input, "DFT%PRINT%AO_MATRICES%NDIGITS", i_val=after)
521 after = min(max(after, 1), 16)
522 CALL get_qs_env(qs_env, matrix_h_kp=matrixkp_h)
523 IF (ASSOCIATED(matrixkp_h)) THEN
524 DO ic = 1, SIZE(matrixkp_h, 2)
525 CALL cp_dbcsr_write_sparse_matrix(matrixkp_h(1, ic)%matrix, 4, after, qs_env, para_env, &
526 output_unit=iw, omit_headers=omit_headers)
527 END DO
528 END IF
529 CALL cp_print_key_finished_output(iw, logger, qs_env%input, &
530 "DFT%PRINT%AO_MATRICES/CORE_HAMILTONIAN")
531 END IF
532
533 CALL timestop(handle)
534
535 END SUBROUTINE dump_info_core_hamiltonian
536
537! **************************************************************************************************
538!> \brief (Re-)allocate matrix_h based on the template (typically the overlap matrix)
539!> \param qs_env ...
540!> \param template ...
541!> \param is_complex ...
542! **************************************************************************************************
543 SUBROUTINE qs_matrix_h_allocate(qs_env, template, is_complex)
544 TYPE(qs_environment_type) :: qs_env
545 TYPE(dbcsr_type), INTENT(in) :: template
546 LOGICAL, INTENT(in) :: is_complex
547
548 CHARACTER(LEN=default_string_length) :: headline
549 INTEGER :: img, nimages
550 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_h, matrix_h_im
551 TYPE(dft_control_type), POINTER :: dft_control
552 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
553 POINTER :: sab_orb
554 TYPE(qs_ks_env_type), POINTER :: ks_env
555
556 NULLIFY (matrix_h, matrix_h_im, sab_orb, dft_control, ks_env)
557 CALL get_qs_env(qs_env=qs_env, &
558 matrix_h_kp=matrix_h, &
559 matrix_h_im_kp=matrix_h_im, &
560 sab_orb=sab_orb, &
561 dft_control=dft_control, &
562 ks_env=ks_env)
563
564 nimages = dft_control%nimages
565 CALL dbcsr_allocate_matrix_set(matrix_h, 1, nimages)
566 headline = "CORE HAMILTONIAN MATRIX"
567 DO img = 1, nimages
568 ALLOCATE (matrix_h(1, img)%matrix)
569 CALL dbcsr_create(matrix_h(1, img)%matrix, name=trim(headline), template=template)
570 CALL cp_dbcsr_alloc_block_from_nbl(matrix_h(1, img)%matrix, sab_orb)
571 CALL dbcsr_set(matrix_h(1, img)%matrix, 0.0_dp)
572 END DO
573 CALL set_ks_env(ks_env, matrix_h_kp=matrix_h)
574
575 IF (is_complex) THEN
576 headline = "IMAGINARY PART OF CORE HAMILTONIAN MATRIX"
577 CALL dbcsr_allocate_matrix_set(matrix_h_im, 1, nimages)
578 DO img = 1, nimages
579 ALLOCATE (matrix_h_im(1, img)%matrix)
580 CALL dbcsr_create(matrix_h_im(1, img)%matrix, name=trim(headline), template=template, &
581 matrix_type=dbcsr_type_antisymmetric)
582 CALL cp_dbcsr_alloc_block_from_nbl(matrix_h_im(1, img)%matrix, sab_orb)
583 CALL dbcsr_set(matrix_h_im(1, img)%matrix, 0.0_dp)
584 END DO
585 CALL set_ks_env(ks_env, matrix_h_im_kp=matrix_h_im)
586 END IF
587
588 END SUBROUTINE qs_matrix_h_allocate
589
590! **************************************************************************************************
591!> \brief (Re-)allocates matrix_h_im from matrix_h
592!> \param qs_env ...
593! **************************************************************************************************
594 SUBROUTINE qs_matrix_h_allocate_imag_from_real(qs_env)
595 TYPE(qs_environment_type) :: qs_env
596
597 CHARACTER(LEN=default_string_length) :: headline
598 INTEGER :: image, nimages
599 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_h, matrix_h_im
600 TYPE(dbcsr_type), POINTER :: template
601 TYPE(dft_control_type), POINTER :: dft_control
602 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
603 POINTER :: sab_orb
604 TYPE(qs_ks_env_type), POINTER :: ks_env
605
606 NULLIFY (matrix_h_im, matrix_h, dft_control, template, sab_orb, ks_env)
607
608 CALL get_qs_env(qs_env, &
609 matrix_h_im_kp=matrix_h_im, &
610 matrix_h_kp=matrix_h, &
611 dft_control=dft_control, &
612 sab_orb=sab_orb, &
613 ks_env=ks_env)
614
615 nimages = dft_control%nimages
616
617 cpassert(nimages == SIZE(matrix_h, 2))
618
619 CALL dbcsr_allocate_matrix_set(matrix_h_im, 1, nimages)
620
621 DO image = 1, nimages
622 headline = "IMAGINARY CORE HAMILTONIAN MATRIX"
623 ALLOCATE (matrix_h_im(1, image)%matrix)
624 template => matrix_h(1, image)%matrix ! base on real part, but anti-symmetric
625 CALL dbcsr_create(matrix=matrix_h_im(1, image)%matrix, template=template, &
626 name=trim(headline), matrix_type=dbcsr_type_antisymmetric)
627 CALL cp_dbcsr_alloc_block_from_nbl(matrix_h_im(1, image)%matrix, sab_orb)
628 CALL dbcsr_set(matrix_h_im(1, image)%matrix, 0.0_dp)
629 END DO
630 CALL set_ks_env(ks_env, matrix_h_im_kp=matrix_h_im)
631
632 END SUBROUTINE qs_matrix_h_allocate_imag_from_real
633
634END MODULE qs_core_hamiltonian
cp_dbcsr_api::dbcsr_create
Definition cp_dbcsr_api.F:194
cp_dbcsr_operations::dbcsr_allocate_matrix_set
Definition cp_dbcsr_operations.F:77
cp_dbcsr_operations::dbcsr_deallocate_matrix_set
Definition cp_dbcsr_operations.F:85
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
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_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:371
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1204
cp_dbcsr_api::dbcsr_add
subroutine, public dbcsr_add(matrix_a, matrix_b, alpha_scalar, beta_scalar)
...
Definition cp_dbcsr_api.F:254
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:607
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, cartesian_basis)
...
Definition cp_dbcsr_output.F:165
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:853
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:1073
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:18
input_constants::do_admm_purify_none
integer, parameter, public do_admm_purify_none
Definition input_constants.F:886
input_constants::kg_tnadd_atomic
integer, parameter, public kg_tnadd_atomic
Definition input_constants.F:1192
input_constants::plus_u_tensorial
integer, parameter, public plus_u_tensorial
Definition input_constants.F:924
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:1052
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
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_cneo_methods
A collection of functions used by CNEO-DFT (see J. Chem. Theory Comput. 2025, 21, 16,...
Definition qs_cneo_methods.F:15
qs_cneo_methods::cneo_core_matrices
subroutine, public cneo_core_matrices(qs_env, calculate_forces, nder)
...
Definition qs_cneo_methods.F:654
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:66
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:154
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:412
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:595
qs_core_matrices
Calculation of the core Hamiltonian integral matrix <a|H|b> over Cartesian Gaussian-type functions.
Definition qs_core_matrices.F:69
qs_core_matrices::core_matrices
subroutine, public core_matrices(qs_env, matrix_h, matrix_p, calculate_forces, nder, ec_env, dcdr_env, ec_env_matrices, ext_kpoints, basis_type, debug_forces, debug_stress, atcore)
...
Definition qs_core_matrices.F:144
qs_core_matrices::kinetic_energy_matrix
subroutine, public kinetic_energy_matrix(qs_env, matrixkp_t, matrix_t, matrix_p, ext_kpoints, matrix_name, calculate_forces, nderivative, sab_orb, eps_filter, basis_type, debug_forces, debug_stress)
Calculate kinetic energy matrix and possible relativistic correction.
Definition qs_core_matrices.F:411
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, mimic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_vhxc, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, xcint_weights, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:534
qs_environment_types::set_qs_env
subroutine, public set_qs_env(qs_env, super_cell, mos, qmmm, qmmm_periodic, mimic, 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, rhoz_cneo_set, 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, harris_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, eeq, rhs, do_rixs, tb_tblite)
Set the QUICKSTEP environment.
Definition qs_environment_types.F:1120
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, cneo_potential, se_parameter, dftb_parameter, xtb_parameter, dftb3_param, zatom, zeff, elec_conf, mao, lmax_dftb, alpha_core_charge, ccore_charge, core_charge, core_charge_radius, paw_proj_set, paw_atom, hard_radius, hard0_radius, max_rad_local, covalent_radius, vdw_radius, gpw_type_forced, harmonics, max_iso_not0, max_s_harm, grid_atom, ngrid_ang, ngrid_rad, lmax_rho0, dft_plus_u_atom, l_of_dft_plus_u, n_of_dft_plus_u, u_minus_j, hund_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, proj_shell_charge, lr_atom, do_mtlr, u_j_loop, ao_coef, init_u_ramping_each_scf, reltmat, ghost, monovalent, floating, name, element_symbol, pao_basis_size, pao_model_file, pao_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition qs_kind_types.F:486
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, exc_accint, 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_vhxc, 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, xcint_weights, 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_pp, sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, task_list, task_list_soft, subsys, dft_control, dbcsr_dist, distribution_2d, pw_env, para_env, blacs_env)
...
Definition qs_ks_types.F:591
qs_ks_types::get_ks_env
subroutine, public get_ks_env(ks_env, v_hartree_rspace, s_mstruct_changed, rho_changed, exc_accint, 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_vhxc, 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, xcint_weights, 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_pp, sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, 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:343
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, ext_kpoints)
Calculation of the overlap matrix over Cartesian Gaussian functions.
Definition qs_overlap.F:121
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:757
cp_dbcsr_api::dbcsr_distribution_type
Definition cp_dbcsr_api.F:182
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:172
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:176
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
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:746
particle_types::particle_type
Definition particle_types.F:35
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:222
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:185
qs_ks_types::qs_ks_env_type
calculation environment to calculate the ks matrix, holds all the needed vars. assumes that the core ...
Definition qs_ks_types.F:137
qs_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