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qs_core_energies.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Calculation of the energies concerning the core charge distribution
10!> \par History
11!> - Full refactoring of calculate_ecore and calculate_ecore_overlap (jhu)
12!> \author Matthias Krack (27.04.2001)
13! **************************************************************************************************
14MODULE qs_core_energies
15 USE atomic_kind_types, ONLY: atomic_kind_type,&
16 get_atomic_kind,&
17 get_atomic_kind_set
18 USE atprop_types, ONLY: atprop_array_init,&
19 atprop_type
20 USE cell_types, ONLY: cell_type,&
21 pbc
22 USE cp_dbcsr_api, ONLY: dbcsr_p_type,&
23 dbcsr_type
24 USE cp_dbcsr_contrib, ONLY: dbcsr_dot
25 USE distribution_1d_types, ONLY: distribution_1d_type
26 USE kinds, ONLY: dp
27 USE mathconstants, ONLY: oorootpi,&
28 twopi
29 USE message_passing, ONLY: mp_comm_type,&
30 mp_para_env_type
31 USE particle_types, ONLY: particle_type
32 USE qs_cneo_types, ONLY: cneo_potential_type
33 USE qs_energy_types, ONLY: qs_energy_type
34 USE qs_environment_types, ONLY: get_qs_env,&
35 qs_environment_type
36 USE qs_force_types, ONLY: qs_force_type
37 USE qs_kind_types, ONLY: get_qs_kind,&
38 qs_kind_type
39 USE qs_neighbor_list_types, ONLY: get_iterator_info,&
40 neighbor_list_iterate,&
41 neighbor_list_iterator_create,&
42 neighbor_list_iterator_p_type,&
43 neighbor_list_iterator_release,&
44 neighbor_list_set_p_type
45 USE virial_methods, ONLY: virial_pair_force
46 USE virial_types, ONLY: virial_type
47#include "./base/base_uses.f90"
48
49 IMPLICIT NONE
50
51 PRIVATE
52
53! *** Global parameters ***
54
55 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_core_energies'
56
57 PUBLIC :: calculate_ptrace, &
58 calculate_ecore_overlap, &
59 calculate_ecore_self, calculate_ecore_alpha
60
61 INTERFACE calculate_ptrace
62 MODULE PROCEDURE calculate_ptrace_1, calculate_ptrace_gamma, calculate_ptrace_kp
63 END INTERFACE
64
65! **************************************************************************************************
66
67CONTAINS
68
69! **************************************************************************************************
70!> \brief Calculate the trace of a operator matrix with the density matrix.
71!> Sum over all spin components (in P, no spin in H)
72!> \param hmat ...
73!> \param pmat ...
74!> \param ecore ...
75!> \param nspin ...
76!> \date 29.07.2014
77!> \par History
78!> - none
79!> \author JGH
80!> \version 1.0
81! **************************************************************************************************
82 SUBROUTINE calculate_ptrace_gamma(hmat, pmat, ecore, nspin)
83
84 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: hmat, pmat
85 REAL(KIND=dp), INTENT(OUT) :: ecore
86 INTEGER, INTENT(IN) :: nspin
87
88 CHARACTER(len=*), PARAMETER :: routineN = 'calculate_ptrace_gamma'
89
90 INTEGER :: handle, ispin
91 REAL(KIND=dp) :: etr
92
93 CALL timeset(routinen, handle)
94
95 ecore = 0.0_dp
96 DO ispin = 1, nspin
97 etr = 0.0_dp
98 CALL dbcsr_dot(hmat(1)%matrix, pmat(ispin)%matrix, etr)
99 ecore = ecore + etr
100 END DO
101
102 CALL timestop(handle)
103
104 END SUBROUTINE calculate_ptrace_gamma
105
106! **************************************************************************************************
107!> \brief Calculate the trace of a operator matrix with the density matrix.
108!> Sum over all spin components (in P, no spin in H) and the real space
109!> coordinates
110!> \param hmat H matrix
111!> \param pmat P matrices
112!> \param ecore Tr(HP) output
113!> \param nspin Number of P matrices
114!> \date 29.07.2014
115!> \author JGH
116!> \version 1.0
117! **************************************************************************************************
118 SUBROUTINE calculate_ptrace_kp(hmat, pmat, ecore, nspin)
119
120 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: hmat, pmat
121 REAL(kind=dp), INTENT(OUT) :: ecore
122 INTEGER, INTENT(IN) :: nspin
123
124 CHARACTER(len=*), PARAMETER :: routinen = 'calculate_ptrace_kp'
125
126 INTEGER :: handle, ic, ispin, nc
127 REAL(kind=dp) :: etr
128
129 CALL timeset(routinen, handle)
130
131 nc = SIZE(pmat, 2)
132
133 ecore = 0.0_dp
134 DO ispin = 1, nspin
135 DO ic = 1, nc
136 etr = 0.0_dp
137 CALL dbcsr_dot(hmat(1, ic)%matrix, pmat(ispin, ic)%matrix, etr)
138 ecore = ecore + etr
139 END DO
140 END DO
141
142 CALL timestop(handle)
143
144 END SUBROUTINE calculate_ptrace_kp
145
146! **************************************************************************************************
147!> \brief Calculate the core Hamiltonian energy which includes the kinetic
148!> and the potential energy of the electrons. It is assumed, that
149!> the core Hamiltonian matrix h and the density matrix p have the
150!> same sparse matrix structure (same atomic blocks and block
151!> ordering)
152!> \param h ...
153!> \param p ...
154!> \param ecore ...
155!> \date 03.05.2001
156!> \par History
157!> - simplified taking advantage of new non-redundant matrix
158!> structure (27.06.2003,MK)
159!> - simplified using DBCSR trace function (21.07.2010, jhu)
160!> \author MK
161!> \version 1.0
162! **************************************************************************************************
163 SUBROUTINE calculate_ptrace_1(h, p, ecore)
164
165 TYPE(dbcsr_type), POINTER :: h, p
166 REAL(kind=dp), INTENT(OUT) :: ecore
167
168 CHARACTER(len=*), PARAMETER :: routinen = 'calculate_ptrace_1'
169
170 INTEGER :: handle
171
172 CALL timeset(routinen, handle)
173
174 ecore = 0.0_dp
175 CALL dbcsr_dot(h, p, ecore)
176
177 CALL timestop(handle)
178
179 END SUBROUTINE calculate_ptrace_1
180
181! **************************************************************************************************
182!> \brief Calculate the overlap energy of the core charge distribution.
183!> \param qs_env ...
184!> \param para_env ...
185!> \param calculate_forces ...
186!> \param molecular ...
187!> \param E_overlap_core ...
188!> \param atecc ...
189!> \date 30.04.2001
190!> \par History
191!> - Force calculation added (03.06.2002,MK)
192!> - Parallelized using a list of local atoms for rows and
193!> columns (19.07.2003,MK)
194!> - Use precomputed neighborlists (sab_core) and nl iterator (28.07.2010,jhu)
195!> \author MK
196!> \version 1.0
197! **************************************************************************************************
198 SUBROUTINE calculate_ecore_overlap(qs_env, para_env, calculate_forces, molecular, &
199 E_overlap_core, atecc)
200 TYPE(qs_environment_type), POINTER :: qs_env
201 TYPE(mp_para_env_type), POINTER :: para_env
202 LOGICAL, INTENT(IN) :: calculate_forces
203 LOGICAL, INTENT(IN), OPTIONAL :: molecular
204 REAL(kind=dp), INTENT(OUT), OPTIONAL :: e_overlap_core
205 REAL(kind=dp), DIMENSION(:), OPTIONAL :: atecc
206
207 CHARACTER(len=*), PARAMETER :: routinen = 'calculate_ecore_overlap'
208
209 INTEGER :: atom_a, atom_b, handle, iatom, ikind, &
210 jatom, jkind, natom, nkind
211 INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind
212 LOGICAL :: atenergy, only_molecule, use_virial
213 REAL(kind=dp) :: aab, dab, eab, ecore_overlap, f, fab, &
214 rab2, rootaab, zab
215 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: alpha, radius, zeff
216 REAL(kind=dp), DIMENSION(3) :: deab, rab
217 REAL(kind=dp), DIMENSION(3, 3) :: pv_loc
218 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
219 TYPE(atprop_type), POINTER :: atprop
220 TYPE(cneo_potential_type), POINTER :: cneo_potential
221 TYPE(mp_comm_type) :: group
222 TYPE(neighbor_list_iterator_p_type), &
223 DIMENSION(:), POINTER :: nl_iterator
224 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
225 POINTER :: sab_core
226 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
227 TYPE(qs_energy_type), POINTER :: energy
228 TYPE(qs_force_type), DIMENSION(:), POINTER :: force
229 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
230 TYPE(virial_type), POINTER :: virial
231
232 CALL timeset(routinen, handle)
233
234 NULLIFY (atomic_kind_set)
235 NULLIFY (qs_kind_set)
236 NULLIFY (energy)
237 NULLIFY (atprop)
238 NULLIFY (force)
239 NULLIFY (particle_set)
240
241 group = para_env
242
243 only_molecule = .false.
244 IF (PRESENT(molecular)) only_molecule = molecular
245
246 CALL get_qs_env(qs_env=qs_env, &
247 atomic_kind_set=atomic_kind_set, &
248 qs_kind_set=qs_kind_set, &
249 particle_set=particle_set, &
250 energy=energy, &
251 force=force, &
252 sab_core=sab_core, &
253 atprop=atprop, &
254 virial=virial)
255
256 ! Allocate work storage
257 nkind = SIZE(atomic_kind_set)
258 natom = SIZE(particle_set)
259
260 use_virial = virial%pv_availability .AND. (.NOT. virial%pv_numer)
261
262 ALLOCATE (alpha(nkind), radius(nkind), zeff(nkind))
263 alpha(:) = 0.0_dp
264 radius(:) = 0.0_dp
265 zeff(:) = 0.0_dp
266
267 IF (calculate_forces) THEN
268 CALL get_atomic_kind_set(atomic_kind_set, atom_of_kind=atom_of_kind)
269 END IF
270
271 atenergy = .false.
272 IF (ASSOCIATED(atprop)) THEN
273 IF (atprop%energy) THEN
274 atenergy = .true.
275 CALL atprop_array_init(atprop%atecc, natom)
276 END IF
277 END IF
278
279 DO ikind = 1, nkind
280 ! cneo quantum nuclei have their core energies calculated elsewhere
281 NULLIFY (cneo_potential)
282 CALL get_qs_kind(qs_kind_set(ikind), cneo_potential=cneo_potential)
283 IF (ASSOCIATED(cneo_potential)) THEN
284 alpha(ikind) = 1.0_dp
285 radius(ikind) = 1.0_dp
286 zeff(ikind) = 0.0_dp
287 ELSE
288 CALL get_qs_kind(qs_kind_set(ikind), &
289 alpha_core_charge=alpha(ikind), &
290 core_charge_radius=radius(ikind), &
291 zeff=zeff(ikind))
292 END IF
293 END DO
294
295 ecore_overlap = 0.0_dp
296 pv_loc = 0.0_dp
297
298 CALL neighbor_list_iterator_create(nl_iterator, sab_core)
299 DO WHILE (neighbor_list_iterate(nl_iterator) == 0)
300 CALL get_iterator_info(nl_iterator, ikind=ikind, jkind=jkind, iatom=iatom, jatom=jatom, r=rab)
301 zab = zeff(ikind)*zeff(jkind)
302 aab = alpha(ikind)*alpha(jkind)/(alpha(ikind) + alpha(jkind))
303 rootaab = sqrt(aab)
304 fab = 2.0_dp*oorootpi*zab*rootaab
305 rab2 = rab(1)*rab(1) + rab(2)*rab(2) + rab(3)*rab(3)
306 IF (rab2 > 1.e-8_dp) THEN
307 IF (ikind == jkind .AND. iatom == jatom) THEN
308 f = 0.5_dp
309 ELSE
310 f = 1.0_dp
311 END IF
312 dab = sqrt(rab2)
313 eab = zab*erfc(rootaab*dab)/dab
314 ecore_overlap = ecore_overlap + f*eab
315 IF (atenergy) THEN
316 atprop%atecc(iatom) = atprop%atecc(iatom) + 0.5_dp*f*eab
317 atprop%atecc(jatom) = atprop%atecc(jatom) + 0.5_dp*f*eab
318 END IF
319 IF (PRESENT(atecc)) THEN
320 atecc(iatom) = atecc(iatom) + 0.5_dp*f*eab
321 atecc(jatom) = atecc(jatom) + 0.5_dp*f*eab
322 END IF
323 IF (calculate_forces) THEN
324 deab(:) = rab(:)*f*(eab + fab*exp(-aab*rab2))/rab2
325 atom_a = atom_of_kind(iatom)
326 atom_b = atom_of_kind(jatom)
327 force(ikind)%core_overlap(:, atom_a) = force(ikind)%core_overlap(:, atom_a) + deab(:)
328 force(jkind)%core_overlap(:, atom_b) = force(jkind)%core_overlap(:, atom_b) - deab(:)
329 IF (use_virial) THEN
330 CALL virial_pair_force(pv_loc, 1._dp, deab, rab)
331 END IF
332 END IF
333 END IF
334 END DO
335 CALL neighbor_list_iterator_release(nl_iterator)
336
337 DEALLOCATE (alpha, radius, zeff)
338 IF (calculate_forces) THEN
339 DEALLOCATE (atom_of_kind)
340 END IF
341 IF (calculate_forces .AND. use_virial) THEN
342 virial%pv_ecore_overlap = virial%pv_ecore_overlap + pv_loc
343 virial%pv_virial = virial%pv_virial + pv_loc
344 END IF
345
346 CALL group%sum(ecore_overlap)
347
348 energy%core_overlap = ecore_overlap
349
350 IF (PRESENT(e_overlap_core)) THEN
351 e_overlap_core = energy%core_overlap
352 END IF
353
354 CALL timestop(handle)
355
356 END SUBROUTINE calculate_ecore_overlap
357
358! **************************************************************************************************
359!> \brief Calculate the self energy of the core charge distribution.
360!> \param qs_env ...
361!> \param E_self_core ...
362!> \param atecc ...
363!> \date 27.04.2001
364!> \author MK
365!> \version 1.0
366! **************************************************************************************************
367 SUBROUTINE calculate_ecore_self(qs_env, E_self_core, atecc)
368 TYPE(qs_environment_type), POINTER :: qs_env
369 REAL(kind=dp), INTENT(OUT), OPTIONAL :: e_self_core
370 REAL(kind=dp), DIMENSION(:), OPTIONAL :: atecc
371
372 CHARACTER(len=*), PARAMETER :: routinen = 'calculate_ecore_self'
373
374 INTEGER :: handle, iatom, ikind, iparticle_local, &
375 natom, nparticle_local
376 REAL(kind=dp) :: alpha_core_charge, ecore_self, es, zeff
377 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
378 TYPE(atprop_type), POINTER :: atprop
379 TYPE(cneo_potential_type), POINTER :: cneo_potential
380 TYPE(distribution_1d_type), POINTER :: local_particles
381 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
382 TYPE(qs_energy_type), POINTER :: energy
383 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
384
385! -------------------------------------------------------------------------
386
387 NULLIFY (atprop)
388 CALL timeset(routinen, handle)
389
390 CALL get_qs_env(qs_env=qs_env, atomic_kind_set=atomic_kind_set, &
391 qs_kind_set=qs_kind_set, energy=energy, atprop=atprop)
392
393 ecore_self = 0.0_dp
394
395 DO ikind = 1, SIZE(atomic_kind_set)
396 ! nuclear density self-interaction is already removed in CNEO
397 NULLIFY (cneo_potential)
398 CALL get_qs_kind(qs_kind_set(ikind), cneo_potential=cneo_potential)
399 IF (ASSOCIATED(cneo_potential)) cycle
400 CALL get_atomic_kind(atomic_kind_set(ikind), natom=natom)
401 CALL get_qs_kind(qs_kind_set(ikind), zeff=zeff, alpha_core_charge=alpha_core_charge)
402 ecore_self = ecore_self - real(natom, dp)*zeff**2*sqrt(alpha_core_charge)
403 END DO
404
405 energy%core_self = ecore_self/sqrt(twopi)
406 IF (PRESENT(e_self_core)) THEN
407 e_self_core = energy%core_self
408 END IF
409
410 IF (ASSOCIATED(atprop)) THEN
411 IF (atprop%energy) THEN
412 ! atomic energy
413 CALL get_qs_env(qs_env=qs_env, particle_set=particle_set, &
414 local_particles=local_particles)
415 natom = SIZE(particle_set)
416 CALL atprop_array_init(atprop%ateself, natom)
417
418 DO ikind = 1, SIZE(atomic_kind_set)
419 ! nuclear density self-interaction is already removed in CNEO
420 NULLIFY (cneo_potential)
421 CALL get_qs_kind(qs_kind_set(ikind), cneo_potential=cneo_potential)
422 IF (ASSOCIATED(cneo_potential)) cycle
423 nparticle_local = local_particles%n_el(ikind)
424 CALL get_qs_kind(qs_kind_set(ikind), zeff=zeff, alpha_core_charge=alpha_core_charge)
425 es = zeff**2*sqrt(alpha_core_charge)/sqrt(twopi)
426 DO iparticle_local = 1, nparticle_local
427 iatom = local_particles%list(ikind)%array(iparticle_local)
428 atprop%ateself(iatom) = atprop%ateself(iatom) - es
429 END DO
430 END DO
431 END IF
432 END IF
433 IF (PRESENT(atecc)) THEN
434 ! atomic energy
435 CALL get_qs_env(qs_env=qs_env, particle_set=particle_set, &
436 local_particles=local_particles)
437 natom = SIZE(particle_set)
438 DO ikind = 1, SIZE(atomic_kind_set)
439 nparticle_local = local_particles%n_el(ikind)
440 CALL get_qs_kind(qs_kind_set(ikind), zeff=zeff, alpha_core_charge=alpha_core_charge)
441 es = zeff**2*sqrt(alpha_core_charge)/sqrt(twopi)
442 DO iparticle_local = 1, nparticle_local
443 iatom = local_particles%list(ikind)%array(iparticle_local)
444 atecc(iatom) = atecc(iatom) - es
445 END DO
446 END DO
447 END IF
448
449 CALL timestop(handle)
450
451 END SUBROUTINE calculate_ecore_self
452
453! **************************************************************************************************
454!> \brief Calculate the overlap and self energy of the core charge distribution for a given alpha
455!> Use a minimum image convention and double loop over all atoms
456!> \param qs_env ...
457!> \param alpha ...
458!> \param atecc ...
459!> \author JGH
460!> \version 1.0
461! **************************************************************************************************
462 SUBROUTINE calculate_ecore_alpha(qs_env, alpha, atecc)
463 TYPE(qs_environment_type), POINTER :: qs_env
464 REAL(kind=dp), INTENT(IN) :: alpha
465 REAL(kind=dp), DIMENSION(:) :: atecc
466
467 CHARACTER(len=*), PARAMETER :: routinen = 'calculate_ecore_alpha'
468
469 INTEGER :: handle, iatom, ikind, jatom, jkind, &
470 natom, nkind
471 INTEGER, ALLOCATABLE, DIMENSION(:) :: kind_of
472 REAL(kind=dp) :: dab, eab, fab, rootaab, zab
473 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: zeff
474 REAL(kind=dp), DIMENSION(3) :: rab
475 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
476 TYPE(cell_type), POINTER :: cell
477 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
478 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
479
480 CALL timeset(routinen, handle)
481
482 CALL get_qs_env(qs_env=qs_env, &
483 cell=cell, &
484 atomic_kind_set=atomic_kind_set, &
485 qs_kind_set=qs_kind_set, &
486 particle_set=particle_set)
487 CALL get_atomic_kind_set(atomic_kind_set=atomic_kind_set, kind_of=kind_of)
488 !
489 nkind = SIZE(atomic_kind_set)
490 natom = SIZE(particle_set)
491 ALLOCATE (zeff(nkind))
492 zeff(:) = 0.0_dp
493 DO ikind = 1, nkind
494 CALL get_qs_kind(qs_kind_set(ikind), zeff=zeff(ikind))
495 END DO
496
497 rootaab = sqrt(0.5_dp*alpha)
498 DO iatom = 1, natom
499 ikind = kind_of(iatom)
500 atecc(iatom) = atecc(iatom) - zeff(ikind)**2*sqrt(alpha/twopi)
501 DO jatom = iatom + 1, natom
502 jkind = kind_of(jatom)
503 zab = zeff(ikind)*zeff(jkind)
504 fab = 2.0_dp*oorootpi*zab*rootaab
505 rab = particle_set(iatom)%r - particle_set(jatom)%r
506 rab = pbc(rab, cell)
507 dab = sqrt(sum(rab(:)**2))
508 eab = zab*erfc(rootaab*dab)/dab
509 atecc(iatom) = atecc(iatom) + 0.5_dp*eab
510 atecc(jatom) = atecc(jatom) + 0.5_dp*eab
511 END DO
512 END DO
513
514 DEALLOCATE (zeff)
515
516 CALL timestop(handle)
517
518 END SUBROUTINE calculate_ecore_alpha
519
520END MODULE qs_core_energies
cell_types::pbc
Definition cell_types.F:92
qs_core_energies::calculate_ptrace
Definition qs_core_energies.F:61
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
atomic_kind_types::get_atomic_kind
subroutine, public get_atomic_kind(atomic_kind, fist_potential, element_symbol, name, mass, kind_number, natom, atom_list, rcov, rvdw, z, qeff, apol, cpol, mm_radius, shell, shell_active, damping)
Get attributes of an atomic kind.
Definition atomic_kind_types.F:138
atprop_types
Holds information on atomic properties.
Definition atprop_types.F:14
atprop_types::atprop_array_init
subroutine, public atprop_array_init(atarray, natom)
...
Definition atprop_types.F:87
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_contrib
Definition cp_dbcsr_contrib.F:8
cp_dbcsr_contrib::dbcsr_dot
subroutine, public dbcsr_dot(matrix_a, matrix_b, trace)
Computes the dot product of two matrices, also known as the trace of their matrix product.
Definition cp_dbcsr_contrib.F:367
distribution_1d_types
stores a lists of integer that are local to a processor. The idea is that these integers represent ob...
Definition distribution_1d_types.F:24
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
mathconstants
Definition of mathematical constants and functions.
Definition mathconstants.F:16
mathconstants::oorootpi
real(kind=dp), parameter, public oorootpi
Definition mathconstants.F:115
mathconstants::twopi
real(kind=dp), parameter, public twopi
Definition mathconstants.F:112
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_types
Types used by CNEO-DFT (see J. Chem. Theory Comput. 2025, 21, 16, 7865–7877)
Definition qs_cneo_types.F:15
qs_core_energies
Calculation of the energies concerning the core charge distribution.
Definition qs_core_energies.F:14
qs_core_energies::calculate_ecore_overlap
subroutine, public calculate_ecore_overlap(qs_env, para_env, calculate_forces, molecular, e_overlap_core, atecc)
Calculate the overlap energy of the core charge distribution.
Definition qs_core_energies.F:200
qs_core_energies::calculate_ecore_self
subroutine, public calculate_ecore_self(qs_env, e_self_core, atecc)
Calculate the self energy of the core charge distribution.
Definition qs_core_energies.F:368
qs_core_energies::calculate_ecore_alpha
subroutine, public calculate_ecore_alpha(qs_env, alpha, atecc)
Calculate the overlap and self energy of the core charge distribution for a given alpha Use a minimum...
Definition qs_core_energies.F:463
qs_energy_types
Definition qs_energy_types.F:14
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, 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:526
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, 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_model_file, pao_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition qs_kind_types.F:466
qs_neighbor_list_types
Define the neighbor list data types and the corresponding functionality.
Definition qs_neighbor_list_types.F:17
qs_neighbor_list_types::neighbor_list_iterator_create
subroutine, public neighbor_list_iterator_create(iterator_set, nl, search, nthread)
Neighbor list iterator functions.
Definition qs_neighbor_list_types.F:165
qs_neighbor_list_types::neighbor_list_iterator_release
subroutine, public neighbor_list_iterator_release(iterator_set)
...
Definition qs_neighbor_list_types.F:251
qs_neighbor_list_types::neighbor_list_iterate
integer function, public neighbor_list_iterate(iterator_set, mepos)
...
Definition qs_neighbor_list_types.F:351
qs_neighbor_list_types::get_iterator_info
subroutine, public get_iterator_info(iterator_set, mepos, ikind, jkind, nkind, ilist, nlist, inode, nnode, iatom, jatom, r, cell)
...
Definition qs_neighbor_list_types.F:549
virial_methods
Definition virial_methods.F:12
virial_methods::virial_pair_force
pure subroutine, public virial_pair_force(pv_virial, f0, force, rab)
Computes the contribution to the stress tensor from two-body pair-wise forces.
Definition virial_methods.F:142
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
atprop_types::atprop_type
type for the atomic properties
Definition atprop_types.F:31
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:55
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:170
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:174
distribution_1d_types::distribution_1d_type
structure to store local (to a processor) ordered lists of integers.
Definition distribution_1d_types.F:62
message_passing::mp_comm_type
Definition message_passing.F:189
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_cneo_types::cneo_potential_type
Definition qs_cneo_types.F:53
qs_energy_types::qs_energy_type
Definition qs_energy_types.F:25
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:220
qs_force_types::qs_force_type
Definition qs_force_types.F:28
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:177
qs_neighbor_list_types::neighbor_list_iterator_p_type
Definition qs_neighbor_list_types.F:117
qs_neighbor_list_types::neighbor_list_set_p_type
Definition qs_neighbor_list_types.F:67
virial_types::virial_type
Definition virial_types.F:26