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core_ppnl.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!> \brief Calculation of the non-local pseudopotential contribution to the core Hamiltonian
9!> <a|V(non-local)|b> = <a|p(l,i)>*h(i,j)*<p(l,j)|b>
10!> \par History
11!> - refactered from qs_core_hamiltian [Joost VandeVondele, 2008-11-01]
12!> - full rewrite [jhu, 2009-01-23]
13!> - Extended by the derivatives for DFPT [Sandra Luber, Edward Ditler, 2021]
14! **************************************************************************************************
15MODULE core_ppnl
16 USE ai_angmom, ONLY: angmom
17 USE ai_overlap, ONLY: overlap
18 USE atomic_kind_types, ONLY: atomic_kind_type,&
19 get_atomic_kind_set
20 USE basis_set_types, ONLY: gto_basis_set_p_type,&
21 gto_basis_set_type
22 USE cp_dbcsr_api, ONLY: dbcsr_add,&
23 dbcsr_get_block_p,&
24 dbcsr_p_type
25 USE external_potential_types, ONLY: gth_potential_p_type,&
26 gth_potential_type,&
27 sgp_potential_p_type,&
28 sgp_potential_type
29 USE kinds, ONLY: dp,&
30 int_8
31 USE orbital_pointers, ONLY: init_orbital_pointers,&
32 nco,&
33 ncoset
34 USE particle_types, ONLY: particle_type
35 USE qs_force_types, ONLY: qs_force_type
36 USE qs_kind_types, ONLY: get_qs_kind,&
37 get_qs_kind_set,&
38 qs_kind_type
39 USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
40 USE sap_kind_types, ONLY: alist_type,&
41 clist_type,&
42 get_alist,&
43 release_sap_int,&
44 sap_int_type,&
45 sap_sort
46 USE virial_methods, ONLY: virial_pair_force
47 USE virial_types, ONLY: virial_type
48
49!$ USE OMP_LIB, ONLY: omp_lock_kind, &
50!$ omp_init_lock, omp_set_lock, &
51!$ omp_unset_lock, omp_destroy_lock
52
53#include "./base/base_uses.f90"
54
55 IMPLICIT NONE
56
57 PRIVATE
58
59 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'core_ppnl'
60
61 PUBLIC :: build_core_ppnl
62
63CONTAINS
64
65! **************************************************************************************************
66!> \brief ...
67!> \param matrix_h ...
68!> \param matrix_p ...
69!> \param force ...
70!> \param virial ...
71!> \param calculate_forces ...
72!> \param use_virial ...
73!> \param nder ...
74!> \param qs_kind_set ...
75!> \param atomic_kind_set ...
76!> \param particle_set ...
77!> \param sab_orb ...
78!> \param sap_ppnl ...
79!> \param eps_ppnl ...
80!> \param nimages ...
81!> \param cell_to_index ...
82!> \param basis_type ...
83!> \param deltaR Weighting factors of the derivatives wrt. nuclear positions
84!> \param matrix_l ...
85!> \param atcore ...
86! **************************************************************************************************
87 SUBROUTINE build_core_ppnl(matrix_h, matrix_p, force, virial, calculate_forces, use_virial, nder, &
88 qs_kind_set, atomic_kind_set, particle_set, sab_orb, sap_ppnl, eps_ppnl, &
89 nimages, cell_to_index, basis_type, deltaR, matrix_l, atcore)
90
91 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_h, matrix_p
92 TYPE(qs_force_type), DIMENSION(:), POINTER :: force
93 TYPE(virial_type), POINTER :: virial
94 LOGICAL, INTENT(IN) :: calculate_forces
95 LOGICAL :: use_virial
96 INTEGER :: nder
97 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
98 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
99 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
100 TYPE(neighbor_list_set_p_type), DIMENSION(:), &
101 POINTER :: sab_orb, sap_ppnl
102 REAL(kind=dp), INTENT(IN) :: eps_ppnl
103 INTEGER, INTENT(IN) :: nimages
104 INTEGER, DIMENSION(:, :, :), OPTIONAL, POINTER :: cell_to_index
105 CHARACTER(LEN=*), INTENT(IN) :: basis_type
106 REAL(kind=dp), DIMENSION(:, :), INTENT(IN), &
107 OPTIONAL :: deltar
108 TYPE(dbcsr_p_type), DIMENSION(:, :), OPTIONAL, &
109 POINTER :: matrix_l
110 REAL(kind=dp), DIMENSION(:), INTENT(INOUT), &
111 OPTIONAL :: atcore
112
113 CHARACTER(LEN=*), PARAMETER :: routinen = 'build_core_ppnl'
114
115 INTEGER :: atom_a, first_col, handle, i, i_dim, iab, iac, iatom, ib, ibc, icol, ikind, &
116 ilist, img, irow, iset, j, jatom, jb, jkind, jneighbor, kac, katom, kbc, kkind, l, &
117 lc_max, lc_min, ldai, ldsab, lppnl, maxco, maxder, maxl, maxlgto, maxlppnl, maxppnl, &
118 maxsgf, na, natom, nb, ncoa, ncoc, nkind, nlist, nneighbor, nnl, np, nppnl, nprjc, nseta, &
119 nsgfa, prjc, sgfa, slot
120 INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_of_kind, kind_of
121 INTEGER, DIMENSION(3) :: cell_b, cell_c
122 INTEGER, DIMENSION(:), POINTER :: la_max, la_min, npgfa, nprj_ppnl, &
123 nsgf_seta
124 INTEGER, DIMENSION(:, :), POINTER :: first_sgfa
125 LOGICAL :: do_dr, do_gth, do_kp, do_soc, doat, &
126 found, ppnl_present
127 REAL(kind=dp) :: atk, dac, f0, ppnl_radius
128 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: radp
129 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: sab, work
130 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :) :: ai_work, lab, work_l
131 REAL(kind=dp), DIMENSION(1) :: rprjc, zetc
132 REAL(kind=dp), DIMENSION(3) :: fa, fb, rab, rac, rbc
133 REAL(kind=dp), DIMENSION(3, 3) :: pv_thread
134 TYPE(gto_basis_set_type), POINTER :: orb_basis_set
135 TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set
136 TYPE(gth_potential_type), POINTER :: gth_potential
137 TYPE(gth_potential_p_type), DIMENSION(:), POINTER :: gpotential
138 TYPE(clist_type), POINTER :: clist
139 TYPE(alist_type), POINTER :: alist_ac, alist_bc
140 REAL(kind=dp), DIMENSION(SIZE(particle_set)) :: at_thread
141 REAL(kind=dp), DIMENSION(:, :, :), POINTER :: achint, acint, alkint, bchint, bcint, &
142 blkint
143 REAL(kind=dp), DIMENSION(:, :), POINTER :: cprj, h_block, l_block_x, l_block_y, &
144 l_block_z, p_block, r_2block, &
145 r_3block, rpgfa, sphi_a, vprj_ppnl, &
146 wprj_ppnl, zeta
147 REAL(kind=dp), DIMENSION(:), POINTER :: a_nl, alpha_ppnl, hprj, set_radius_a
148 REAL(kind=dp), DIMENSION(3, SIZE(particle_set)) :: force_thread
149 TYPE(sap_int_type), DIMENSION(:), POINTER :: sap_int
150 TYPE(sgp_potential_p_type), DIMENSION(:), POINTER :: spotential
151 TYPE(sgp_potential_type), POINTER :: sgp_potential
152
153!$ INTEGER(kind=omp_lock_kind), &
154!$ ALLOCATABLE, DIMENSION(:) :: locks
155!$ INTEGER(KIND=int_8) :: iatom8
156!$ INTEGER :: lock_num, hash
157!$ INTEGER, PARAMETER :: nlock = 501
158
159 mark_used(int_8)
160
161 do_dr = .false.
162 IF (PRESENT(deltar)) do_dr = .true.
163 doat = .false.
164 IF (PRESENT(atcore)) doat = .true.
165 IF ((calculate_forces .OR. doat) .AND. do_dr) THEN
166 cpabort("core_ppl: incompatible options")
167 END IF
168
169 IF (calculate_forces) THEN
170 CALL timeset(routinen//"_forces", handle)
171 ELSE
172 CALL timeset(routinen, handle)
173 END IF
174
175 do_soc = PRESENT(matrix_l)
176
177 ppnl_present = ASSOCIATED(sap_ppnl)
178
179 IF (ppnl_present) THEN
180
181 nkind = SIZE(atomic_kind_set)
182 natom = SIZE(particle_set)
183
184 do_kp = (nimages > 1)
185
186 IF (do_kp) THEN
187 cpassert(PRESENT(cell_to_index) .AND. ASSOCIATED(cell_to_index))
188 END IF
189
190 IF (calculate_forces .OR. doat) THEN
191 IF (SIZE(matrix_p, 1) == 2) THEN
192 DO img = 1, nimages
193 CALL dbcsr_add(matrix_p(1, img)%matrix, matrix_p(2, img)%matrix, &
194 alpha_scalar=1.0_dp, beta_scalar=1.0_dp)
195 CALL dbcsr_add(matrix_p(2, img)%matrix, matrix_p(1, img)%matrix, &
196 alpha_scalar=-2.0_dp, beta_scalar=1.0_dp)
197 END DO
198 END IF
199 END IF
200
201 maxder = ncoset(nder)
202
203 CALL get_qs_kind_set(qs_kind_set, &
204 maxco=maxco, &
205 maxlgto=maxlgto, &
206 maxsgf=maxsgf, &
207 maxlppnl=maxlppnl, &
208 maxppnl=maxppnl, &
209 basis_type=basis_type)
210
211 maxl = max(maxlgto, maxlppnl)
212 CALL init_orbital_pointers(maxl + nder + 1)
213
214 ldsab = max(maxco, ncoset(maxlppnl), maxsgf, maxppnl)
215 ldai = ncoset(maxl + nder + 1)
216
217 ! sap_int needs to be shared as multiple threads need to access this
218 ALLOCATE (sap_int(nkind*nkind))
219 DO i = 1, nkind*nkind
220 NULLIFY (sap_int(i)%alist, sap_int(i)%asort, sap_int(i)%aindex)
221 sap_int(i)%nalist = 0
222 END DO
223
224 ! Set up direct access to basis and potential
225 ALLOCATE (basis_set(nkind), gpotential(nkind), spotential(nkind))
226 DO ikind = 1, nkind
227 CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set, basis_type=basis_type)
228 IF (ASSOCIATED(orb_basis_set)) THEN
229 basis_set(ikind)%gto_basis_set => orb_basis_set
230 ELSE
231 NULLIFY (basis_set(ikind)%gto_basis_set)
232 END IF
233 CALL get_qs_kind(qs_kind_set(ikind), gth_potential=gth_potential, sgp_potential=sgp_potential)
234 NULLIFY (gpotential(ikind)%gth_potential)
235 NULLIFY (spotential(ikind)%sgp_potential)
236 IF (ASSOCIATED(gth_potential)) THEN
237 gpotential(ikind)%gth_potential => gth_potential
238 IF (do_soc .AND. (.NOT. gth_potential%soc)) THEN
239 cpabort("Spin-orbit coupling selected, but GTH potential without SOC parameters provided")
240 END IF
241 ELSE IF (ASSOCIATED(sgp_potential)) THEN
242 spotential(ikind)%sgp_potential => sgp_potential
243 END IF
244 END DO
245
246 ! Allocate sap int
247 DO slot = 1, sap_ppnl(1)%nl_size
248
249 ikind = sap_ppnl(1)%nlist_task(slot)%ikind
250 kkind = sap_ppnl(1)%nlist_task(slot)%jkind
251 iatom = sap_ppnl(1)%nlist_task(slot)%iatom
252 katom = sap_ppnl(1)%nlist_task(slot)%jatom
253 nlist = sap_ppnl(1)%nlist_task(slot)%nlist
254 ilist = sap_ppnl(1)%nlist_task(slot)%ilist
255 nneighbor = sap_ppnl(1)%nlist_task(slot)%nnode
256
257 iac = ikind + nkind*(kkind - 1)
258 IF (.NOT. ASSOCIATED(basis_set(ikind)%gto_basis_set)) cycle
259 IF (.NOT. ASSOCIATED(gpotential(kkind)%gth_potential) .AND. &
260 .NOT. ASSOCIATED(spotential(kkind)%sgp_potential)) cycle
261 IF (.NOT. ASSOCIATED(sap_int(iac)%alist)) THEN
262 sap_int(iac)%a_kind = ikind
263 sap_int(iac)%p_kind = kkind
264 sap_int(iac)%nalist = nlist
265 ALLOCATE (sap_int(iac)%alist(nlist))
266 DO i = 1, nlist
267 NULLIFY (sap_int(iac)%alist(i)%clist)
268 sap_int(iac)%alist(i)%aatom = 0
269 sap_int(iac)%alist(i)%nclist = 0
270 END DO
271 END IF
272 IF (.NOT. ASSOCIATED(sap_int(iac)%alist(ilist)%clist)) THEN
273 sap_int(iac)%alist(ilist)%aatom = iatom
274 sap_int(iac)%alist(ilist)%nclist = nneighbor
275 ALLOCATE (sap_int(iac)%alist(ilist)%clist(nneighbor))
276 DO i = 1, nneighbor
277 sap_int(iac)%alist(ilist)%clist(i)%catom = 0
278 END DO
279 END IF
280 END DO
281
282 ! Calculate the overlap integrals <a|p>
283!$OMP PARALLEL &
284!$OMP DEFAULT (NONE) &
285!$OMP SHARED (basis_set, gpotential, spotential, maxder, ncoset, &
286!$OMP sap_ppnl, sap_int, nkind, ldsab, ldai, nder, nco, do_soc ) &
287!$OMP PRIVATE (ikind, kkind, iatom, katom, nlist, ilist, nneighbor, jneighbor, &
288!$OMP cell_c, rac, iac, first_sgfa, la_max, la_min, npgfa, nseta, nsgfa, nsgf_seta, &
289!$OMP slot, sphi_a, zeta, cprj, hprj, lppnl, nppnl, nprj_ppnl, &
290!$OMP clist, iset, ncoa, sgfa, prjc, work, work_l, sab, lab, ai_work, nprjc, &
291!$OMP ppnl_radius, ncoc, rpgfa, first_col, vprj_ppnl, wprj_ppnl, i, j, l, do_gth, &
292!$OMP set_radius_a, rprjc, dac, lc_max, lc_min, zetc, alpha_ppnl, &
293!$OMP na, nb, np, nnl, a_nl, radp, i_dim, ib, jb)
294
295 ALLOCATE (sab(ldsab, ldsab*maxder), work(ldsab, ldsab*maxder))
296 sab = 0.0_dp
297 ALLOCATE (ai_work(ldai, ldai, ncoset(nder + 1)))
298 ai_work = 0.0_dp
299 IF (do_soc) THEN
300 ALLOCATE (lab(ldsab, ldsab, 3), work_l(ldsab, ldsab, 3))
301 lab = 0.0_dp
302 END IF
303
304!$OMP DO SCHEDULE(GUIDED)
305 DO slot = 1, sap_ppnl(1)%nl_size
306
307 ikind = sap_ppnl(1)%nlist_task(slot)%ikind
308 kkind = sap_ppnl(1)%nlist_task(slot)%jkind
309 iatom = sap_ppnl(1)%nlist_task(slot)%iatom
310 katom = sap_ppnl(1)%nlist_task(slot)%jatom
311 nlist = sap_ppnl(1)%nlist_task(slot)%nlist
312 ilist = sap_ppnl(1)%nlist_task(slot)%ilist
313 nneighbor = sap_ppnl(1)%nlist_task(slot)%nnode
314 jneighbor = sap_ppnl(1)%nlist_task(slot)%inode
315 cell_c(:) = sap_ppnl(1)%nlist_task(slot)%cell(:)
316 rac(1:3) = sap_ppnl(1)%nlist_task(slot)%r(1:3)
317
318 iac = ikind + nkind*(kkind - 1)
319 IF (.NOT. ASSOCIATED(basis_set(ikind)%gto_basis_set)) cycle
320 ! Get definition of basis set
321 first_sgfa => basis_set(ikind)%gto_basis_set%first_sgf
322 la_max => basis_set(ikind)%gto_basis_set%lmax
323 la_min => basis_set(ikind)%gto_basis_set%lmin
324 npgfa => basis_set(ikind)%gto_basis_set%npgf
325 nseta = basis_set(ikind)%gto_basis_set%nset
326 nsgfa = basis_set(ikind)%gto_basis_set%nsgf
327 nsgf_seta => basis_set(ikind)%gto_basis_set%nsgf_set
328 rpgfa => basis_set(ikind)%gto_basis_set%pgf_radius
329 set_radius_a => basis_set(ikind)%gto_basis_set%set_radius
330 sphi_a => basis_set(ikind)%gto_basis_set%sphi
331 zeta => basis_set(ikind)%gto_basis_set%zet
332 ! Get definition of PP projectors
333 IF (ASSOCIATED(gpotential(kkind)%gth_potential)) THEN
334 ! GTH potential
335 do_gth = .true.
336 alpha_ppnl => gpotential(kkind)%gth_potential%alpha_ppnl
337 cprj => gpotential(kkind)%gth_potential%cprj
338 lppnl = gpotential(kkind)%gth_potential%lppnl
339 nppnl = gpotential(kkind)%gth_potential%nppnl
340 nprj_ppnl => gpotential(kkind)%gth_potential%nprj_ppnl
341 ppnl_radius = gpotential(kkind)%gth_potential%ppnl_radius
342 vprj_ppnl => gpotential(kkind)%gth_potential%vprj_ppnl
343 wprj_ppnl => gpotential(kkind)%gth_potential%wprj_ppnl
344 ELSE IF (ASSOCIATED(spotential(kkind)%sgp_potential)) THEN
345 ! SGP potential
346 do_gth = .false.
347 nprjc = spotential(kkind)%sgp_potential%nppnl
348 IF (nprjc == 0) cycle
349 nnl = spotential(kkind)%sgp_potential%n_nonlocal
350 lppnl = spotential(kkind)%sgp_potential%lmax
351 a_nl => spotential(kkind)%sgp_potential%a_nonlocal
352 ppnl_radius = spotential(kkind)%sgp_potential%ppnl_radius
353 ALLOCATE (radp(nnl))
354 radp(:) = ppnl_radius
355 cprj => spotential(kkind)%sgp_potential%cprj_ppnl
356 hprj => spotential(kkind)%sgp_potential%vprj_ppnl
357 nppnl = SIZE(cprj, 2)
358 ELSE
359 cycle
360 END IF
361
362 dac = sqrt(sum(rac*rac))
363 clist => sap_int(iac)%alist(ilist)%clist(jneighbor)
364 clist%catom = katom
365 clist%cell = cell_c
366 clist%rac = rac
367 ALLOCATE (clist%acint(nsgfa, nppnl, maxder), &
368 clist%achint(nsgfa, nppnl, maxder), &
369 clist%alint(nsgfa, nppnl, 3), &
370 clist%alkint(nsgfa, nppnl, 3))
371 clist%acint = 0.0_dp
372 clist%achint = 0.0_dp
373 clist%alint = 0.0_dp
374 clist%alkint = 0.0_dp
375
376 clist%nsgf_cnt = 0
377 NULLIFY (clist%sgf_list)
378 DO iset = 1, nseta
379 ncoa = npgfa(iset)*ncoset(la_max(iset))
380 sgfa = first_sgfa(1, iset)
381 IF (do_gth) THEN
382 ! GTH potential
383 prjc = 1
384 work = 0.0_dp
385 DO l = 0, lppnl
386 nprjc = nprj_ppnl(l)*nco(l)
387 IF (nprjc == 0) cycle
388 rprjc(1) = ppnl_radius
389 IF (set_radius_a(iset) + rprjc(1) < dac) cycle
390 lc_max = l + 2*(nprj_ppnl(l) - 1)
391 lc_min = l
392 zetc(1) = alpha_ppnl(l)
393 ncoc = ncoset(lc_max)
394
395 ! Calculate the primitive overlap integrals
396 CALL overlap(la_max(iset), la_min(iset), npgfa(iset), rpgfa(:, iset), zeta(:, iset), &
397 lc_max, lc_min, 1, rprjc, zetc, rac, dac, sab, nder, .true., ai_work, ldai)
398 ! Transformation step projector functions (Cartesian -> spherical)
399 na = ncoa
400 nb = nprjc
401 np = ncoc
402 DO i = 1, maxder
403 first_col = (i - 1)*ldsab
404 ! CALL dgemm("N", "N", ncoa, nprjc, ncoc, 1.0_dp, sab(1, first_col + 1), SIZE(sab, 1), &
405 ! cprj(1, prjc), SIZE(cprj, 1), 0.0_dp, work(1, first_col + prjc), ldsab)
406 work(1:na, first_col + prjc:first_col + prjc + nb - 1) = &
407 matmul(sab(1:na, first_col + 1:first_col + np), cprj(1:np, prjc:prjc + nb - 1))
408 END DO
409
410 IF (do_soc) THEN
411 ! Calculate the primitive angular momentum integrals needed for spin-orbit coupling
412 lab = 0.0_dp
413 CALL angmom(la_max(iset), npgfa(iset), zeta(:, iset), rpgfa(:, iset), la_min(iset), &
414 lc_max, 1, zetc, rprjc, -rac, (/0._dp, 0._dp, 0._dp/), lab)
415 DO i_dim = 1, 3
416 work_l(1:na, prjc:prjc + nb - 1, i_dim) = &
417 matmul(lab(1:na, 1:np, i_dim), cprj(1:np, prjc:prjc + nb - 1))
418 END DO
419 END IF
420
421 prjc = prjc + nprjc
422
423 END DO
424 na = nsgf_seta(iset)
425 nb = nppnl
426 np = ncoa
427 DO i = 1, maxder
428 first_col = (i - 1)*ldsab + 1
429 ! Contraction step (basis functions)
430 ! CALL dgemm("T", "N", nsgf_seta(iset), nppnl, ncoa, 1.0_dp, sphi_a(1, sgfa), SIZE(sphi_a, 1), &
431 ! work(1, first_col), ldsab, 0.0_dp, clist%acint(sgfa, 1, i), nsgfa)
432 clist%acint(sgfa:sgfa + na - 1, 1:nb, i) = &
433 matmul(transpose(sphi_a(1:np, sgfa:sgfa + na - 1)), work(1:np, first_col:first_col + nb - 1))
434 ! Multiply with interaction matrix(h)
435 ! CALL dgemm("N", "N", nsgf_seta(iset), nppnl, nppnl, 1.0_dp, clist%acint(sgfa, 1, i), nsgfa, &
436 ! vprj_ppnl(1, 1), SIZE(vprj_ppnl, 1), 0.0_dp, clist%achint(sgfa, 1, i), nsgfa)
437 clist%achint(sgfa:sgfa + na - 1, 1:nb, i) = &
438 matmul(clist%acint(sgfa:sgfa + na - 1, 1:nb, i), vprj_ppnl(1:nb, 1:nb))
439 END DO
440 IF (do_soc) THEN
441 DO i_dim = 1, 3
442 clist%alint(sgfa:sgfa + na - 1, 1:nb, i_dim) = &
443 matmul(transpose(sphi_a(1:np, sgfa:sgfa + na - 1)), work_l(1:np, 1:nb, i_dim))
444 clist%alkint(sgfa:sgfa + na - 1, 1:nb, i_dim) = &
445 matmul(clist%alint(sgfa:sgfa + na - 1, 1:nb, i_dim), wprj_ppnl(1:nb, 1:nb))
446 END DO
447 END IF
448 ELSE
449 ! SGP potential
450 ! Calculate the primitive overlap integrals
451 CALL overlap(la_max(iset), la_min(iset), npgfa(iset), rpgfa(:, iset), zeta(:, iset), &
452 lppnl, 0, nnl, radp, a_nl, rac, dac, sab, nder, .true., ai_work, ldai)
453 na = nsgf_seta(iset)
454 nb = nppnl
455 np = ncoa
456 DO i = 1, maxder
457 first_col = (i - 1)*ldsab + 1
458 ! Transformation step projector functions (cartesian->spherical)
459 ! CALL dgemm("N", "N", ncoa, nppnl, nprjc, 1.0_dp, sab(1, first_col), ldsab, &
460 ! cprj(1, 1), SIZE(cprj, 1), 0.0_dp, work(1, 1), ldsab)
461 work(1:np, 1:nb) = matmul(sab(1:np, first_col:first_col + nprjc - 1), cprj(1:nprjc, 1:nb))
462 ! Contraction step (basis functions)
463 ! CALL dgemm("T", "N", nsgf_seta(iset), nppnl, ncoa, 1.0_dp, sphi_a(1, sgfa), SIZE(sphi_a, 1), &
464 ! work(1, 1), ldsab, 0.0_dp, clist%acint(sgfa, 1, i), nsgfa)
465 clist%acint(sgfa:sgfa + na - 1, 1:nb, i) = &
466 matmul(transpose(sphi_a(1:np, sgfa:sgfa + na - 1)), work(1:np, 1:nb))
467 ! *** Multiply with interaction matrix(h) ***
468 ncoc = sgfa + nsgf_seta(iset) - 1
469 DO j = 1, nppnl
470 clist%achint(sgfa:ncoc, j, i) = clist%acint(sgfa:ncoc, j, i)*hprj(j)
471 END DO
472 END DO
473 END IF
474 END DO
475 clist%maxac = maxval(abs(clist%acint(:, :, 1)))
476 clist%maxach = maxval(abs(clist%achint(:, :, 1)))
477 IF (.NOT. do_gth) DEALLOCATE (radp)
478 END DO
479
480 DEALLOCATE (sab, ai_work, work)
481 IF (do_soc) DEALLOCATE (lab, work_l)
482!$OMP END PARALLEL
483
484 ! Set up a sorting index
485 CALL sap_sort(sap_int)
486 ! All integrals needed have been calculated and stored in sap_int
487 ! We now calculate the Hamiltonian matrix elements
488
489 force_thread = 0.0_dp
490 at_thread = 0.0_dp
491 pv_thread = 0.0_dp
492
493!$OMP PARALLEL &
494!$OMP DEFAULT (NONE) &
495!$OMP SHARED (do_kp, basis_set, matrix_h, matrix_l, cell_to_index,&
496!$OMP sab_orb, matrix_p, sap_int, nkind, eps_ppnl, force, &
497!$OMP doat, do_dR, deltaR, maxder, nder, &
498!$OMP locks, virial, use_virial, calculate_forces, do_soc, natom) &
499!$OMP PRIVATE (ikind, jkind, iatom, jatom, cell_b, rab, &
500!$OMP slot, iab, atom_a, f0, irow, icol, h_block, &
501!$OMP l_block_x, l_block_y, l_block_z, lock_num, &
502!$OMP r_2block, r_3block, atk, &
503!$OMP found,p_block, iac, ibc, alist_ac, alist_bc, acint, bcint, &
504!$OMP achint, bchint, alkint, blkint, &
505!$OMP na, np, nb, katom, j, fa, fb, rbc, rac, &
506!$OMP kkind, kac, kbc, i, img, hash, iatom8) &
507!$OMP REDUCTION (+ : at_thread, pv_thread, force_thread )
508
509!$OMP SINGLE
510!$ ALLOCATE (locks(nlock))
511!$OMP END SINGLE
512
513!$OMP DO
514!$ DO lock_num = 1, nlock
515!$ call omp_init_lock(locks(lock_num))
516!$ END DO
517!$OMP END DO
518
519!$OMP DO SCHEDULE(GUIDED)
520 DO slot = 1, sab_orb(1)%nl_size
521
522 ikind = sab_orb(1)%nlist_task(slot)%ikind
523 jkind = sab_orb(1)%nlist_task(slot)%jkind
524 iatom = sab_orb(1)%nlist_task(slot)%iatom
525 jatom = sab_orb(1)%nlist_task(slot)%jatom
526 cell_b(:) = sab_orb(1)%nlist_task(slot)%cell(:)
527 rab(1:3) = sab_orb(1)%nlist_task(slot)%r(1:3)
528
529 IF (.NOT. ASSOCIATED(basis_set(ikind)%gto_basis_set)) cycle
530 IF (.NOT. ASSOCIATED(basis_set(jkind)%gto_basis_set)) cycle
531
532 iab = ikind + nkind*(jkind - 1)
533
534 ! Use the symmetry of the first derivatives
535 IF (iatom == jatom) THEN
536 f0 = 1.0_dp
537 ELSE
538 f0 = 2.0_dp
539 END IF
540
541 IF (do_kp) THEN
542 img = cell_to_index(cell_b(1), cell_b(2), cell_b(3))
543 ELSE
544 img = 1
545 END IF
546
547 ! Create matrix blocks for a new matrix block column
548 IF (iatom <= jatom) THEN
549 irow = iatom
550 icol = jatom
551 ELSE
552 irow = jatom
553 icol = iatom
554 END IF
555 NULLIFY (h_block)
556 CALL dbcsr_get_block_p(matrix_h(1, img)%matrix, irow, icol, h_block, found)
557 IF (do_soc) THEN
558 NULLIFY (l_block_x, l_block_y, l_block_z)
559 CALL dbcsr_get_block_p(matrix_l(1, img)%matrix, irow, icol, l_block_x, found)
560 CALL dbcsr_get_block_p(matrix_l(2, img)%matrix, irow, icol, l_block_y, found)
561 CALL dbcsr_get_block_p(matrix_l(3, img)%matrix, irow, icol, l_block_z, found)
562 END IF
563
564 IF (do_dr) THEN
565 NULLIFY (r_2block, r_3block)
566 CALL dbcsr_get_block_p(matrix_h(2, img)%matrix, irow, icol, r_2block, found)
567 CALL dbcsr_get_block_p(matrix_h(3, img)%matrix, irow, icol, r_3block, found)
568 END IF
569
570 IF (calculate_forces .OR. doat) THEN
571 NULLIFY (p_block)
572 CALL dbcsr_get_block_p(matrix_p(1, img)%matrix, irow, icol, p_block, found)
573 END IF
574
575 ! loop over all kinds for projector atom
576 IF (ASSOCIATED(h_block)) THEN
577!$ iatom8 = INT(iatom - 1, int_8)*INT(natom, int_8) + INT(jatom, int_8)
578!$ hash = INT(MOD(iatom8, INT(nlock, int_8)) + 1)
579
580 DO kkind = 1, nkind
581 iac = ikind + nkind*(kkind - 1)
582 ibc = jkind + nkind*(kkind - 1)
583 IF (.NOT. ASSOCIATED(sap_int(iac)%alist)) cycle
584 IF (.NOT. ASSOCIATED(sap_int(ibc)%alist)) cycle
585 CALL get_alist(sap_int(iac), alist_ac, iatom)
586 CALL get_alist(sap_int(ibc), alist_bc, jatom)
587 IF (.NOT. ASSOCIATED(alist_ac)) cycle
588 IF (.NOT. ASSOCIATED(alist_bc)) cycle
589 DO kac = 1, alist_ac%nclist
590 DO kbc = 1, alist_bc%nclist
591 IF (alist_ac%clist(kac)%catom /= alist_bc%clist(kbc)%catom) cycle
592 IF (all(cell_b + alist_bc%clist(kbc)%cell - alist_ac%clist(kac)%cell == 0)) THEN
593 IF (alist_ac%clist(kac)%maxac*alist_bc%clist(kbc)%maxach < eps_ppnl) cycle
594 acint => alist_ac%clist(kac)%acint
595 bcint => alist_bc%clist(kbc)%acint
596 achint => alist_ac%clist(kac)%achint
597 bchint => alist_bc%clist(kbc)%achint
598 IF (do_soc) THEN
599 alkint => alist_ac%clist(kac)%alkint
600 blkint => alist_bc%clist(kbc)%alkint
601 END IF
602 na = SIZE(acint, 1)
603 np = SIZE(acint, 2)
604 nb = SIZE(bcint, 1)
605!$ CALL omp_set_lock(locks(hash))
606 IF (.NOT. do_dr) THEN
607 IF (iatom <= jatom) THEN
608 h_block(1:na, 1:nb) = h_block(1:na, 1:nb) + &
609 matmul(achint(1:na, 1:np, 1), transpose(bcint(1:nb, 1:np, 1)))
610 ELSE
611 h_block(1:nb, 1:na) = h_block(1:nb, 1:na) + &
612 matmul(bchint(1:nb, 1:np, 1), transpose(acint(1:na, 1:np, 1)))
613 END IF
614 END IF
615 IF (do_soc) THEN
616 IF (iatom <= jatom) THEN
617 l_block_x(1:na, 1:nb) = l_block_x(1:na, 1:nb) + &
618 matmul(alkint(1:na, 1:np, 1), transpose(bcint(1:nb, 1:np, 1)))
619 l_block_y(1:na, 1:nb) = l_block_y(1:na, 1:nb) + &
620 matmul(alkint(1:na, 1:np, 2), transpose(bcint(1:nb, 1:np, 1)))
621 l_block_z(1:na, 1:nb) = l_block_z(1:na, 1:nb) + &
622 matmul(alkint(1:na, 1:np, 3), transpose(bcint(1:nb, 1:np, 1)))
623
624 ELSE
625 l_block_x(1:nb, 1:na) = l_block_x(1:nb, 1:na) - &
626 matmul(blkint(1:nb, 1:np, 1), transpose(acint(1:na, 1:np, 1)))
627 l_block_y(1:nb, 1:na) = l_block_y(1:nb, 1:na) - &
628 matmul(blkint(1:nb, 1:np, 2), transpose(acint(1:na, 1:np, 1)))
629 l_block_z(1:nb, 1:na) = l_block_z(1:nb, 1:na) - &
630 matmul(blkint(1:nb, 1:np, 3), transpose(acint(1:na, 1:np, 1)))
631 END IF
632 END IF
633!$ CALL omp_unset_lock(locks(hash))
634 IF (calculate_forces) THEN
635 IF (ASSOCIATED(p_block)) THEN
636 katom = alist_ac%clist(kac)%catom
637 DO i = 1, 3
638 j = i + 1
639 IF (iatom <= jatom) THEN
640 fa(i) = sum(p_block(1:na, 1:nb)* &
641 matmul(acint(1:na, 1:np, j), transpose(bchint(1:nb, 1:np, 1))))
642 fb(i) = sum(p_block(1:na, 1:nb)* &
643 matmul(achint(1:na, 1:np, 1), transpose(bcint(1:nb, 1:np, j))))
644 ELSE
645 fa(i) = sum(p_block(1:nb, 1:na)* &
646 matmul(bchint(1:nb, 1:np, 1), transpose(acint(1:na, 1:np, j))))
647 fb(i) = sum(p_block(1:nb, 1:na)* &
648 matmul(bcint(1:nb, 1:np, j), transpose(achint(1:na, 1:np, 1))))
649 END IF
650 force_thread(i, iatom) = force_thread(i, iatom) + f0*fa(i)
651 force_thread(i, katom) = force_thread(i, katom) - f0*fa(i)
652 force_thread(i, jatom) = force_thread(i, jatom) + f0*fb(i)
653 force_thread(i, katom) = force_thread(i, katom) - f0*fb(i)
654 END DO
655
656 IF (use_virial) THEN
657 rac = alist_ac%clist(kac)%rac
658 rbc = alist_bc%clist(kbc)%rac
659 CALL virial_pair_force(pv_thread, f0, fa, rac)
660 CALL virial_pair_force(pv_thread, f0, fb, rbc)
661 END IF
662 END IF
663 END IF
664
665 IF (do_dr) THEN
666 i = 1; j = 2;
667 katom = alist_ac%clist(kac)%catom
668 IF (iatom <= jatom) THEN
669 h_block(1:na, 1:nb) = h_block(1:na, 1:nb) + &
670 (deltar(i, iatom) - deltar(i, katom))* &
671 matmul(acint(1:na, 1:np, j), transpose(bchint(1:nb, 1:np, 1)))
672
673 h_block(1:na, 1:nb) = h_block(1:na, 1:nb) + &
674 (deltar(i, jatom) - deltar(i, katom))* &
675 matmul(achint(1:na, 1:np, 1), transpose(bcint(1:nb, 1:np, j)))
676 ELSE
677 h_block(1:nb, 1:na) = h_block(1:nb, 1:na) + &
678 (deltar(i, iatom) - deltar(i, katom))* &
679 matmul(bchint(1:nb, 1:np, 1), transpose(acint(1:na, 1:np, j)))
680 h_block(1:nb, 1:na) = h_block(1:nb, 1:na) + &
681 (deltar(i, jatom) - deltar(i, katom))* &
682 matmul(bcint(1:nb, 1:np, j), transpose(achint(1:na, 1:np, 1)))
683 END IF
684
685 i = 2; j = 3;
686 katom = alist_ac%clist(kac)%catom
687 IF (iatom <= jatom) THEN
688 r_2block(1:na, 1:nb) = r_2block(1:na, 1:nb) + &
689 (deltar(i, iatom) - deltar(i, katom))* &
690 matmul(acint(1:na, 1:np, j), transpose(bchint(1:nb, 1:np, 1)))
691
692 r_2block(1:na, 1:nb) = r_2block(1:na, 1:nb) + &
693 (deltar(i, jatom) - deltar(i, katom))* &
694 matmul(achint(1:na, 1:np, 1), transpose(bcint(1:nb, 1:np, j)))
695 ELSE
696 r_2block(1:nb, 1:na) = r_2block(1:nb, 1:na) + &
697 (deltar(i, iatom) - deltar(i, katom))* &
698 matmul(bchint(1:nb, 1:np, 1), transpose(acint(1:na, 1:np, j)))
699 r_2block(1:nb, 1:na) = r_2block(1:nb, 1:na) + &
700 (deltar(i, jatom) - deltar(i, katom))* &
701 matmul(bcint(1:nb, 1:np, j), transpose(achint(1:na, 1:np, 1)))
702 END IF
703
704 i = 3; j = 4;
705 katom = alist_ac%clist(kac)%catom
706 IF (iatom <= jatom) THEN
707 r_3block(1:na, 1:nb) = r_3block(1:na, 1:nb) + &
708 (deltar(i, iatom) - deltar(i, katom))* &
709 matmul(acint(1:na, 1:np, j), transpose(bchint(1:nb, 1:np, 1)))
710
711 r_3block(1:na, 1:nb) = r_3block(1:na, 1:nb) + &
712 (deltar(i, jatom) - deltar(i, katom))* &
713 matmul(achint(1:na, 1:np, 1), transpose(bcint(1:nb, 1:np, j)))
714 ELSE
715 r_3block(1:nb, 1:na) = r_3block(1:nb, 1:na) + &
716 (deltar(i, iatom) - deltar(i, katom))* &
717 matmul(bchint(1:nb, 1:np, 1), transpose(acint(1:na, 1:np, j)))
718 r_3block(1:nb, 1:na) = r_3block(1:nb, 1:na) + &
719 (deltar(i, jatom) - deltar(i, katom))* &
720 matmul(bcint(1:nb, 1:np, j), transpose(achint(1:na, 1:np, 1)))
721 END IF
722
723 END IF
724 IF (doat) THEN
725 IF (ASSOCIATED(p_block)) THEN
726 katom = alist_ac%clist(kac)%catom
727 IF (iatom <= jatom) THEN
728 atk = sum(p_block(1:na, 1:nb)* &
729 matmul(achint(1:na, 1:np, 1), transpose(bcint(1:nb, 1:np, 1))))
730 ELSE
731 atk = sum(p_block(1:nb, 1:na)* &
732 matmul(bchint(1:nb, 1:np, 1), transpose(acint(1:na, 1:np, 1))))
733 END IF
734 at_thread(katom) = at_thread(katom) + f0*atk
735 END IF
736 END IF
737 EXIT ! We have found a match and there can be only one single match
738 END IF
739 END DO
740 END DO
741 END DO
742 END IF
743 END DO
744
745!$OMP DO
746!$ DO lock_num = 1, nlock
747!$ call omp_destroy_lock(locks(lock_num))
748!$ END DO
749!$OMP END DO
750
751!$OMP SINGLE
752!$ DEALLOCATE (locks)
753!$OMP END SINGLE NOWAIT
754
755!$OMP END PARALLEL
756
757 CALL release_sap_int(sap_int)
758
759 DEALLOCATE (basis_set, gpotential, spotential)
760 IF (calculate_forces) THEN
761 CALL get_atomic_kind_set(atomic_kind_set, atom_of_kind=atom_of_kind, kind_of=kind_of)
762!$OMP DO
763 DO iatom = 1, natom
764 atom_a = atom_of_kind(iatom)
765 ikind = kind_of(iatom)
766 force(ikind)%gth_ppnl(:, atom_a) = force(ikind)%gth_ppnl(:, atom_a) + force_thread(:, iatom)
767 END DO
768!$OMP END DO
769 DEALLOCATE (atom_of_kind, kind_of)
770 END IF
771
772 IF (calculate_forces .AND. use_virial) THEN
773 virial%pv_ppnl = virial%pv_ppnl + pv_thread
774 virial%pv_virial = virial%pv_virial + pv_thread
775 END IF
776
777 IF (doat) THEN
778 atcore(1:natom) = atcore(1:natom) + at_thread
779 END IF
780
781 IF (calculate_forces .OR. doat) THEN
782 ! If LSD, then recover alpha density and beta density
783 ! from the total density (1) and the spin density (2)
784 IF (SIZE(matrix_p, 1) == 2) THEN
785 DO img = 1, nimages
786 CALL dbcsr_add(matrix_p(1, img)%matrix, matrix_p(2, img)%matrix, &
787 alpha_scalar=0.5_dp, beta_scalar=0.5_dp)
788 CALL dbcsr_add(matrix_p(2, img)%matrix, matrix_p(1, img)%matrix, &
789 alpha_scalar=-1.0_dp, beta_scalar=1.0_dp)
790 END DO
791 END IF
792 END IF
793
794 END IF !ppnl_present
795
796 CALL timestop(handle)
797
798 END SUBROUTINE build_core_ppnl
799
800END MODULE core_ppnl
ai_angmom
Calculation of the angular momentum integrals over Cartesian Gaussian-type functions.
Definition ai_angmom.F:17
ai_angmom::angmom
subroutine, public angmom(la_max, npgfa, zeta, rpgfa, la_min, lb_max, npgfb, zetb, rpgfb, rac, rbc, angab)
...
Definition ai_angmom.F:52
ai_overlap
Calculation of the overlap integrals over Cartesian Gaussian-type functions.
Definition ai_overlap.F:18
ai_overlap::overlap
subroutine, public overlap(la_max_set, la_min_set, npgfa, rpgfa, zeta, lb_max_set, lb_min_set, npgfb, rpgfb, zetb, rab, dab, sab, da_max_set, return_derivatives, s, lds, sdab, pab, force_a)
Purpose: Calculation of the two-center overlap integrals [a|b] over Cartesian Gaussian-type functions...
Definition ai_overlap.F:73
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
basis_set_types
Definition basis_set_types.F:15
core_ppnl
Calculation of the non-local pseudopotential contribution to the core Hamiltonian <a|V(non-local)|b> ...
Definition core_ppnl.F:15
core_ppnl::build_core_ppnl
subroutine, public build_core_ppnl(matrix_h, matrix_p, force, virial, calculate_forces, use_virial, nder, qs_kind_set, atomic_kind_set, particle_set, sab_orb, sap_ppnl, eps_ppnl, nimages, cell_to_index, basis_type, deltar, matrix_l, atcore)
...
Definition core_ppnl.F:90
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_api::dbcsr_get_block_p
subroutine, public dbcsr_get_block_p(matrix, row, col, block, found, row_size, col_size)
...
Definition cp_dbcsr_api.F:693
cp_dbcsr_api::dbcsr_add
subroutine, public dbcsr_add(matrix_a, matrix_b, alpha_scalar, beta_scalar)
...
Definition cp_dbcsr_api.F:251
external_potential_types
Definition of the atomic potential types.
Definition external_potential_types.F:14
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::int_8
integer, parameter, public int_8
Definition kinds.F:54
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
orbital_pointers
Provides Cartesian and spherical orbital pointers and indices.
Definition orbital_pointers.F:15
orbital_pointers::init_orbital_pointers
subroutine, public init_orbital_pointers(maxl)
Initialize or update the orbital pointers.
Definition orbital_pointers.F:253
orbital_pointers::nco
integer, dimension(:), allocatable, public nco
Definition orbital_pointers.F:42
orbital_pointers::ncoset
integer, dimension(:), allocatable, public ncoset
Definition orbital_pointers.F:42
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
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, 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:454
qs_kind_types::get_qs_kind_set
subroutine, public get_qs_kind_set(qs_kind_set, all_potential_present, tnadd_potential_present, gth_potential_present, sgp_potential_present, paw_atom_present, dft_plus_u_atom_present, maxcgf, maxsgf, maxco, maxco_proj, maxgtops, maxlgto, maxlprj, maxnset, maxsgf_set, ncgf, npgf, nset, nsgf, nshell, maxpol, maxlppl, maxlppnl, maxppnl, nelectron, maxder, max_ngrid_rad, max_sph_harm, maxg_iso_not0, lmax_rho0, basis_rcut, basis_type, total_zeff_corr, npgf_seg)
Get attributes of an atomic kind set.
Definition qs_kind_types.F:879
qs_neighbor_list_types
Define the neighbor list data types and the corresponding functionality.
Definition qs_neighbor_list_types.F:17
sap_kind_types
General overlap type integrals containers.
Definition sap_kind_types.F:12
sap_kind_types::release_sap_int
subroutine, public release_sap_int(sap_int)
...
Definition sap_kind_types.F:86
sap_kind_types::sap_sort
subroutine, public sap_sort(sap_int)
...
Definition sap_kind_types.F:247
sap_kind_types::get_alist
subroutine, public get_alist(sap_int, alist, atom)
...
Definition sap_kind_types.F:140
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
basis_set_types::gto_basis_set_p_type
Definition basis_set_types.F:94
basis_set_types::gto_basis_set_type
Definition basis_set_types.F:72
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:170
external_potential_types::gth_potential_p_type
Definition external_potential_types.F:227
external_potential_types::gth_potential_type
Definition external_potential_types.F:116
external_potential_types::sgp_potential_p_type
Definition external_potential_types.F:235
external_potential_types::sgp_potential_type
Definition external_potential_types.F:172
particle_types::particle_type
Definition particle_types.F:35
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_neighbor_list_types::neighbor_list_set_p_type
Definition qs_neighbor_list_types.F:67
sap_kind_types::alist_type
Definition sap_kind_types.F:58
sap_kind_types::clist_type
Definition sap_kind_types.F:43
sap_kind_types::sap_int_type
Definition sap_kind_types.F:64
virial_types::virial_type
Definition virial_types.F:26