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qs_oce_methods.F
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1 !--------------------------------------------------------------------------------------------------!
2 ! CP2K: A general program to perform molecular dynamics simulations !
3 ! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4 ! !
5 ! SPDX-License-Identifier: GPL-2.0-or-later !
6 !--------------------------------------------------------------------------------------------------!
7 
8 ! **************************************************************************************************
9 !> \brief Routines for the construction of the coefficients
10 !> for the expansion of the atomic
11 !> densities rho1_hard and rho1_soft in terms of primitive spherical gaussians.
12 !> \par History
13 !> 05-2004 created
14 !> \author MI
15 ! **************************************************************************************************
16 MODULE qs_oce_methods
17 
18  USE ai_overlap, ONLY: overlap
19  USE ao_util, ONLY: exp_radius
20  USE basis_set_types, ONLY: get_gto_basis_set,&
21  gto_basis_set_type
22  USE block_p_types, ONLY: block_p_type
23  USE kinds, ONLY: dp
24  USE orbital_pointers, ONLY: init_orbital_pointers,&
25  nco,&
26  ncoset,&
27  nso
28  USE orbital_transformation_matrices, ONLY: orbtramat
29  USE particle_types, ONLY: particle_type
30  USE paw_basis_types, ONLY: get_paw_basis_info
31  USE paw_proj_set_types, ONLY: get_paw_proj_set,&
32  paw_proj_set_type
33  USE qs_kind_types, ONLY: get_qs_kind,&
34  get_qs_kind_set,&
35  qs_kind_type
36  USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
37  USE sap_kind_types, ONLY: clist_type,&
38  sap_int_type,&
39  sap_sort
40 #include "./base/base_uses.f90"
41 
42  IMPLICIT NONE
43 
44  PRIVATE
45 
46  ! Global parameters (only in this module)
47 
48  CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_oce_methods'
49 
50  ! Public subroutines
51 
52  PUBLIC :: build_oce_matrices, proj_blk, prj_scatter, prj_gather
53 
54 CONTAINS
55 
56 ! **************************************************************************************************
57 !> \brief ...
58 !> \param oces ...
59 !> \param atom_ka ...
60 !> \param atom_kb ...
61 !> \param rab ...
62 !> \param nder ...
63 !> \param sgf_list ...
64 !> \param nsgf_cnt ...
65 !> \param sgf_soft_only ...
66 !> \param eps_fit ...
67 ! **************************************************************************************************
68  SUBROUTINE build_oce_block(oces, atom_ka, atom_kb, rab, nder, sgf_list, nsgf_cnt, sgf_soft_only, &
69  eps_fit)
70 
71  TYPE(block_p_type), DIMENSION(:), POINTER :: oces
72  TYPE(qs_kind_type), POINTER :: atom_ka, atom_kb
73  REAL(KIND=dp), DIMENSION(3) :: rab
74  INTEGER, INTENT(IN) :: nder
75  INTEGER, DIMENSION(:), INTENT(OUT) :: sgf_list
76  INTEGER, INTENT(OUT) :: nsgf_cnt
77  LOGICAL, INTENT(OUT) :: sgf_soft_only
78  REAL(KIND=dp), INTENT(IN) :: eps_fit
79 
80  INTEGER :: first_col, ic, ider, ig1, igau, ip, ipgf, is, isgfb, isgfb_cnt, isp, jc, jset, &
81  lds, lm, lpoint, lprj, lsgfb, lsgfb_cnt, lshell, m, m1, maxcob, maxder, maxlb, maxlprj, &
82  maxnprja, maxsoa, msab, n, ncob, np_car, np_sph, nsatbas, nseta, nsetb, nsoatot, &
83  ntotsgfb, sgf_hard_only
84  INTEGER, DIMENSION(:), POINTER :: fp_cara, fp_spha, lb_max, lb_min, npgfb, &
85  nprjla, nsgfb
86  INTEGER, DIMENSION(:, :), POINTER :: first_sgfb
87  LOGICAL :: calculate_forces, paw_atom_a, paw_atom_b
88  REAL(KIND=dp) :: dab, hard_radius_a, hard_radius_b, &
89  radius, rcprja
90  REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: ovs, spa_sb
91  REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: s
92  REAL(KIND=dp), DIMENSION(:), POINTER :: set_radius_b, zisomina, zisominb
93  REAL(KIND=dp), DIMENSION(:, :), POINTER :: csprj, rpgfb, rzetprja, spa_tmp, sphi_b, &
94  zetb, zetprja
95  TYPE(gto_basis_set_type), POINTER :: basis_1c_a, orb_basis_b
96  TYPE(paw_proj_set_type), POINTER :: paw_proj_a, paw_proj_b
97 
98  NULLIFY (basis_1c_a, paw_proj_a)
99  CALL get_qs_kind(qs_kind=atom_ka, basis_set=basis_1c_a, basis_type="GAPW_1C", &
100  paw_proj_set=paw_proj_a, paw_atom=paw_atom_a, &
101  hard_radius=hard_radius_a)
102 
103  NULLIFY (orb_basis_b, paw_proj_b)
104  CALL get_qs_kind(qs_kind=atom_kb, basis_set=orb_basis_b, &
105  paw_proj_set=paw_proj_b, paw_atom=paw_atom_b, &
106  hard_radius=hard_radius_b)
107 
108  IF (.NOT. paw_atom_a) RETURN
109 
110  NULLIFY (nprjla, fp_cara, fp_spha, rzetprja, zetprja)
111  CALL get_paw_proj_set(paw_proj_set=paw_proj_a, csprj=csprj, maxl=maxlprj, &
112  nprj=nprjla, ncgauprj=np_car, nsgauprj=np_sph, nsatbas=nsatbas, rcprj=rcprja, &
113  first_prj=fp_cara, first_prjs=fp_spha, &
114  zisomin=zisomina, rzetprj=rzetprja, zetprj=zetprja)
115 
116  NULLIFY (first_sgfb, lb_max, lb_min, npgfb, nsgfb, rpgfb, sphi_b, set_radius_b, zetb, zisominb)
117  CALL get_gto_basis_set(gto_basis_set=orb_basis_b, nset=nsetb, nsgf=ntotsgfb, &
118  set_radius=set_radius_b, lmax=lb_max, lmin=lb_min, &
119  npgf=npgfb, nsgf_set=nsgfb, pgf_radius=rpgfb, &
120  sphi=sphi_b, zet=zetb, first_sgf=first_sgfb, &
121  maxco=maxcob, maxl=maxlb)
122 
123  CALL get_gto_basis_set(gto_basis_set=basis_1c_a, nset=nseta, maxso=maxsoa)
124 
125  ! Add the block ab
126  dab = sqrt(sum(rab*rab))
127 
128  maxder = ncoset(nder)
129  nsoatot = maxsoa*nseta
130  maxnprja = SIZE(zetprja, 1)
131 
132  calculate_forces = .false.
133  IF (nder > 0) THEN
134  calculate_forces = .true.
135  END IF
136 
137  lm = max(maxlb, maxlprj)
138  lds = ncoset(lm + nder + 1)
139  msab = max(maxnprja*ncoset(maxlprj), maxcob)
140 
141  ALLOCATE (s(lds, lds, ncoset(nder + 1)))
142  ALLOCATE (spa_sb(np_car, ntotsgfb))
143  ALLOCATE (spa_tmp(msab, msab*maxder))
144  ALLOCATE (ovs(np_sph, maxcob*nsetb*maxder))
145 
146  m1 = 0
147  nsgf_cnt = 0
148  isgfb_cnt = 1
149  sgf_hard_only = 0
150  DO jset = 1, nsetb
151  !
152  ! Set the contribution list
153  IF (hard_radius_a + set_radius_b(jset) >= dab) THEN
154  isgfb = first_sgfb(1, jset)
155  lsgfb = isgfb - 1 + nsgfb(jset)
156  DO jc = isgfb, lsgfb
157  nsgf_cnt = nsgf_cnt + 1
158  sgf_list(nsgf_cnt) = jc
159  END DO
160 
161  ! check if this function is hard
162  radius = exp_radius(lb_max(jset), maxval(zetb(1:npgfb(jset), jset)), eps_fit, 1.0_dp)
163  IF (radius .LE. hard_radius_b) sgf_hard_only = sgf_hard_only + 1
164 
165  ! Integral between proj of iatom and primitives of jatom
166  ! Calculate the primitives overlap
167  spa_tmp = 0.0_dp
168  ovs = 0.0_dp
169  s = 0.0_dp
170  ncob = npgfb(jset)*ncoset(lb_max(jset))
171  isgfb = first_sgfb(1, jset)
172  lsgfb = isgfb - 1 + nsgfb(jset)
173 
174  lsgfb_cnt = isgfb_cnt - 1 + nsgfb(jset)
175 
176  DO lprj = 0, maxlprj
177  CALL overlap(lprj, lprj, nprjla(lprj), &
178  rzetprja(:, lprj), zetprja(:, lprj), &
179  lb_max(jset), lb_min(jset), npgfb(jset), &
180  rpgfb(:, jset), zetb(:, jset), &
181  -rab, dab, spa_tmp, &
182  nder, .true., s, lds)
183  DO ider = 1, maxder
184  is = (ider - 1)*SIZE(spa_tmp, 1)
185  isp = (ider - 1)*maxcob*nsetb
186  DO ipgf = 1, nprjla(lprj)
187  lpoint = ncoset(lprj - 1) + 1 + (ipgf - 1)*ncoset(lprj)
188  m = fp_spha(lprj) + (ipgf - 1)*nso(lprj)
189  DO ip = 1, npgfb(jset)
190  ic = (ip - 1)*ncoset(lb_max(jset))
191  igau = isp + ic + m1 + ncoset(lb_min(jset) - 1) + 1
192  ig1 = is + ic + ncoset(lb_min(jset) - 1) + 1
193  n = ncoset(lb_max(jset)) - ncoset(lb_min(jset) - 1)
194  ovs(m:m + nso(lprj) - 1, igau:igau + n - 1) = &
195  matmul(orbtramat(lprj)%slm(1:nso(lprj), 1:nco(lprj)), &
196  spa_tmp(lpoint:lpoint + nco(lprj) - 1, ig1:ig1 + n - 1))
197  END DO
198  END DO
199  END DO
200  END DO
201 
202  IF (paw_atom_b) THEN
203  CALL get_paw_proj_set(paw_proj_set=paw_proj_b, zisomin=zisominb)
204  DO ipgf = 1, npgfb(jset)
205  DO lshell = lb_min(jset), lb_max(jset)
206  IF (zetb(ipgf, jset) >= zisominb(lshell)) THEN
207  n = ncoset(lb_max(jset)) - ncoset(lb_min(jset) - 1)
208  igau = n*(ipgf - 1) + ncoset(lshell - 1)
209  DO ider = 1, maxder
210  is = maxcob*(ider - 1)
211  isp = (ider - 1)*maxcob*nsetb
212  ovs(:, igau + 1 + isp + m1:igau + nco(lshell) + isp + m1) = 0.0_dp
213  END DO
214  END IF
215  END DO
216  END DO
217  END IF
218 
219  ! Contraction step (integrals and derivatives)
220  DO ider = 1, maxder
221  first_col = (ider - 1)*maxcob*nsetb + 1 + m1
222  ! CALL dgemm("N", "N", np_sph, nsgfb(jset), ncob, &
223  ! 1.0_dp, ovs(1, first_col), SIZE(ovs, 1), &
224  ! sphi_b(1, isgfb), SIZE(sphi_b, 1), &
225  ! 0.0_dp, spa_sb(1, isgfb), SIZE(spa_sb, 1))
226  spa_sb(1:np_sph, isgfb:isgfb + nsgfb(jset) - 1) = &
227  matmul(ovs(1:np_sph, first_col:first_col + ncob - 1), &
228  sphi_b(1:ncob, isgfb:isgfb + nsgfb(jset) - 1))
229 
230  ! CALL dgemm("T", "N", nsatbas, nsgfb(jset), np_sph, &
231  ! 1.0_dp, csprj(1, 1), SIZE(csprj, 1), &
232  ! spa_sb(1, isgfb), SIZE(spa_sb, 1), &
233  ! 1.0_dp, oces(ider)%block(1, isgfb_cnt), SIZE(oces(ider)%block, 1))
234  oces(ider)%block(1:nsatbas, isgfb_cnt:isgfb_cnt + nsgfb(jset) - 1) = &
235  oces(ider)%block(1:nsatbas, isgfb_cnt:isgfb_cnt + nsgfb(jset) - 1) + &
236  matmul(transpose(csprj(1:np_sph, 1:nsatbas)), &
237  spa_sb(1:np_sph, isgfb:isgfb + nsgfb(jset) - 1))
238  END DO
239  isgfb_cnt = isgfb_cnt + nsgfb(jset)
240  END IF ! radius
241  m1 = m1 + maxcob
242  END DO !jset
243 
244  ! Check if the screened functions are all soft
245  sgf_soft_only = .false.
246  IF (sgf_hard_only .EQ. 0) sgf_soft_only = .true.
247 
248  DEALLOCATE (s, spa_sb, spa_tmp, ovs)
249 
250  END SUBROUTINE build_oce_block
251 
252 ! **************************************************************************************************
253 !> \brief ...
254 !> \param oceh ...
255 !> \param oces ...
256 !> \param atom_ka ...
257 !> \param sgf_list ...
258 !> \param nsgf_cnt ...
259 ! **************************************************************************************************
260  SUBROUTINE build_oce_block_local(oceh, oces, atom_ka, sgf_list, nsgf_cnt)
261 
262  TYPE(block_p_type), DIMENSION(:), POINTER :: oceh, oces
263  TYPE(qs_kind_type), POINTER :: atom_ka
264  INTEGER, DIMENSION(:), INTENT(OUT) :: sgf_list
265  INTEGER, INTENT(OUT) :: nsgf_cnt
266 
267  INTEGER :: i, iset, isgfa, j, jc, lsgfa, maxlprj, &
268  maxso1a, n, nsatbas, nset1a, nseta, &
269  nsgfa
270  INTEGER, DIMENSION(:), POINTER :: n2oindex, nsgf_seta
271  INTEGER, DIMENSION(:, :), POINTER :: first_sgfa
272  LOGICAL :: paw_atom_a
273  REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: prjloc_h, prjloc_s
274  REAL(KIND=dp), DIMENSION(:, :), POINTER :: local_oce_h, local_oce_s
275  TYPE(gto_basis_set_type), POINTER :: basis_1c_a, orb_basis_a
276  TYPE(paw_proj_set_type), POINTER :: paw_proj_a
277 
278  NULLIFY (orb_basis_a, basis_1c_a, paw_proj_a)
279  CALL get_qs_kind(qs_kind=atom_ka, basis_set=orb_basis_a, &
280  paw_proj_set=paw_proj_a, paw_atom=paw_atom_a)
281 
282  IF (.NOT. paw_atom_a) RETURN
283 
284  CALL get_paw_proj_set(paw_proj_set=paw_proj_a, maxl=maxlprj)
285  CALL get_qs_kind(qs_kind=atom_ka, basis_set=basis_1c_a, basis_type="GAPW_1C")
286  CALL get_gto_basis_set(gto_basis_set=basis_1c_a, nset=nset1a, maxso=maxso1a)
287  NULLIFY (n2oindex)
288  CALL get_paw_basis_info(basis_1c_a, n2oindex=n2oindex, nsatbas=nsatbas)
289 
290  CALL get_gto_basis_set(gto_basis_set=orb_basis_a, first_sgf=first_sgfa, &
291  nsgf=nsgfa, nsgf_set=nsgf_seta, nset=nseta)
292 
293  NULLIFY (local_oce_h, local_oce_s)
294  CALL get_paw_proj_set(paw_proj_set=paw_proj_a, &
295  local_oce_sphi_h=local_oce_h, &
296  local_oce_sphi_s=local_oce_s)
297 
298  ALLOCATE (prjloc_h(nset1a*maxso1a, nsgfa), prjloc_s(nset1a*maxso1a, nsgfa))
299  prjloc_h = 0._dp
300  prjloc_s = 0._dp
301 
302  nsgf_cnt = 0
303  DO iset = 1, nseta
304  isgfa = first_sgfa(1, iset)
305  lsgfa = isgfa - 1 + nsgf_seta(iset)
306  DO jc = isgfa, lsgfa
307  nsgf_cnt = nsgf_cnt + 1
308  sgf_list(nsgf_cnt) = jc
309  END DO
310  ! this asumes that the first sets are the same for basis_1c/orb_basis!
311  n = maxso1a*(iset - 1)
312  prjloc_h(n + 1:n + maxso1a, isgfa:lsgfa) = local_oce_h(1:maxso1a, isgfa:lsgfa)
313  prjloc_s(n + 1:n + maxso1a, isgfa:lsgfa) = local_oce_s(1:maxso1a, isgfa:lsgfa)
314  END DO
315 
316  DO i = 1, nsgfa
317  DO j = 1, nsatbas
318  jc = n2oindex(j)
319  oceh(1)%block(j, i) = prjloc_h(jc, i)
320  oces(1)%block(j, i) = prjloc_s(jc, i)
321  END DO
322  END DO
323 
324  DEALLOCATE (prjloc_h, prjloc_s)
325  DEALLOCATE (n2oindex)
326 
327  END SUBROUTINE build_oce_block_local
328 
329 ! **************************************************************************************************
330 !> \brief ...
331 !> \param oceh ...
332 !> \param oces ...
333 !> \param atom_ka ...
334 !> \param sgf_list ...
335 !> \param nsgf_cnt ...
336 !> \param eps_fit ...
337 ! **************************************************************************************************
338  SUBROUTINE build_oce_block_1c(oceh, oces, atom_ka, sgf_list, nsgf_cnt, eps_fit)
339 
340  TYPE(block_p_type), DIMENSION(:), POINTER :: oceh, oces
341  TYPE(qs_kind_type), POINTER :: atom_ka
342  INTEGER, DIMENSION(:), INTENT(OUT) :: sgf_list
343  INTEGER, INTENT(OUT) :: nsgf_cnt
344  REAL(KIND=dp), INTENT(IN) :: eps_fit
345 
346  INTEGER :: first_col, ic, ig1, igau, ip, ipgf, isgfb, isgfb_cnt, jc, jset, lds, lm, lpoint, &
347  lprj, lsgfb, lsgfb_cnt, lshell, m, m1, maxcob, maxlb, maxlprj, maxnprja, maxsoa, msab, n, &
348  ncob, np_car, np_sph, nsatbas, nseta, nsetb, nsoatot, ntotsgfb
349  INTEGER, DIMENSION(:), POINTER :: fp_cara, fp_spha, lb_max, lb_min, npgfb, &
350  nprjla, nsgfb
351  INTEGER, DIMENSION(:, :), POINTER :: first_sgfb
352  LOGICAL :: paw_atom_a
353  REAL(KIND=dp) :: radius, rc, rcprja
354  REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: ovh, ovs, spa_sb
355  REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: s
356  REAL(KIND=dp), DIMENSION(:), POINTER :: set_radius_b, zisominb
357  REAL(KIND=dp), DIMENSION(:, :), POINTER :: chprj, csprj, rpgfb, rzetprja, spa_tmp, &
358  sphi_b, zetb, zetprja
359  TYPE(gto_basis_set_type), POINTER :: basis_1c_a, orb_basis_b
360  TYPE(paw_proj_set_type), POINTER :: paw_proj_a
361 
362  NULLIFY (orb_basis_b, basis_1c_a, paw_proj_a)
363  CALL get_qs_kind(qs_kind=atom_ka, paw_atom=paw_atom_a)
364 
365  IF (.NOT. paw_atom_a) RETURN
366 
367  CALL get_qs_kind(qs_kind=atom_ka, paw_proj_set=paw_proj_a)
368  NULLIFY (nprjla, fp_cara, fp_spha, rzetprja, zetprja)
369  CALL get_paw_proj_set(paw_proj_set=paw_proj_a, csprj=csprj, chprj=chprj, maxl=maxlprj, &
370  nprj=nprjla, ncgauprj=np_car, nsgauprj=np_sph, nsatbas=nsatbas, rcprj=rcprja, &
371  first_prj=fp_cara, first_prjs=fp_spha, &
372  rzetprj=rzetprja, zetprj=zetprja)
373 
374  CALL get_qs_kind(qs_kind=atom_ka, basis_set=orb_basis_b)
375  NULLIFY (first_sgfb, lb_max, lb_min, npgfb, nsgfb, rpgfb, sphi_b, set_radius_b, zetb, zisominb)
376  CALL get_gto_basis_set(gto_basis_set=orb_basis_b, nset=nsetb, nsgf=ntotsgfb, &
377  set_radius=set_radius_b, lmax=lb_max, lmin=lb_min, &
378  npgf=npgfb, nsgf_set=nsgfb, pgf_radius=rpgfb, &
379  sphi=sphi_b, zet=zetb, first_sgf=first_sgfb, &
380  maxco=maxcob, maxl=maxlb)
381 
382  CALL get_qs_kind(qs_kind=atom_ka, hard_radius=rc)
383 
384  CALL get_qs_kind(qs_kind=atom_ka, basis_set=basis_1c_a, basis_type="GAPW_1C")
385  CALL get_gto_basis_set(gto_basis_set=basis_1c_a, nset=nseta, maxso=maxsoa)
386 
387  ! Add the block ab
388  nsoatot = maxsoa*nseta
389  maxnprja = SIZE(zetprja, 1)
390 
391  lm = max(maxlb, maxlprj)
392  lds = ncoset(lm + 1)
393  msab = max(maxnprja*ncoset(maxlprj), maxcob)
394 
395  ALLOCATE (s(lds, lds, 1))
396  ALLOCATE (spa_sb(np_car, ntotsgfb))
397  ALLOCATE (spa_tmp(msab, msab))
398  ALLOCATE (ovs(np_sph, maxcob*nsetb))
399  ALLOCATE (ovh(np_sph, maxcob*nsetb))
400 
401  m1 = 0
402  nsgf_cnt = 0
403  isgfb_cnt = 1
404  DO jset = 1, nsetb
405  !
406  ! Set the contribution list
407  isgfb = first_sgfb(1, jset)
408  lsgfb = isgfb - 1 + nsgfb(jset)
409  DO jc = isgfb, lsgfb
410  nsgf_cnt = nsgf_cnt + 1
411  sgf_list(nsgf_cnt) = jc
412  END DO
413 
414  ! Integral between proj of iatom and primitives of iatom
415  ! Calculate the primitives overlap
416  spa_tmp = 0.0_dp
417  ovs = 0.0_dp
418  ovh = 0.0_dp
419  s = 0.0_dp
420  ncob = npgfb(jset)*ncoset(lb_max(jset))
421  isgfb = first_sgfb(1, jset)
422  lsgfb = isgfb - 1 + nsgfb(jset)
423 
424  lsgfb_cnt = isgfb_cnt - 1 + nsgfb(jset)
425 
426  DO lprj = 0, maxlprj
427  CALL overlap(lprj, lprj, nprjla(lprj), &
428  rzetprja(:, lprj), zetprja(:, lprj), &
429  lb_max(jset), lb_min(jset), npgfb(jset), &
430  rpgfb(:, jset), zetb(:, jset), &
431  -(/0._dp, 0._dp, 0._dp/), 0.0_dp, spa_tmp, &
432  0, .true., s, lds)
433  DO ipgf = 1, nprjla(lprj)
434  lpoint = ncoset(lprj - 1) + 1 + (ipgf - 1)*ncoset(lprj)
435  m = fp_spha(lprj) + (ipgf - 1)*nso(lprj)
436  DO ip = 1, npgfb(jset)
437  ic = (ip - 1)*ncoset(lb_max(jset))
438  igau = ic + m1 + ncoset(lb_min(jset) - 1) + 1
439  ig1 = ic + ncoset(lb_min(jset) - 1) + 1
440  n = ncoset(lb_max(jset)) - ncoset(lb_min(jset) - 1)
441  ovs(m:m + nso(lprj) - 1, igau:igau + n - 1) = &
442  matmul(orbtramat(lprj)%slm(1:nso(lprj), 1:nco(lprj)), &
443  spa_tmp(lpoint:lpoint + nco(lprj) - 1, ig1:ig1 + n - 1))
444  END DO
445  END DO
446  END DO
447 
448  ovh(:, :) = ovs(:, :)
449 
450  CALL get_paw_proj_set(paw_proj_set=paw_proj_a, zisomin=zisominb)
451  DO ipgf = 1, npgfb(jset)
452  DO lshell = lb_min(jset), lb_max(jset)
453  radius = exp_radius(lshell, zetb(ipgf, jset), eps_fit, 1.0_dp)
454  IF (radius < rc) THEN
455  n = ncoset(lb_max(jset)) - ncoset(lb_min(jset) - 1)
456  igau = n*(ipgf - 1) + ncoset(lshell - 1)
457  ovs(:, igau + 1 + m1:igau + nco(lshell) + m1) = 0.0_dp
458  END IF
459  END DO
460  END DO
461 
462  ! Contraction step (integrals and derivatives)
463  first_col = 1 + m1
464  spa_sb(1:np_sph, isgfb:isgfb + nsgfb(jset) - 1) = &
465  matmul(ovs(1:np_sph, first_col:first_col + ncob - 1), &
466  sphi_b(1:ncob, isgfb:isgfb + nsgfb(jset) - 1))
467 
468  oces(1)%block(1:nsatbas, isgfb_cnt:isgfb_cnt + nsgfb(jset) - 1) = &
469  oces(1)%block(1:nsatbas, isgfb_cnt:isgfb_cnt + nsgfb(jset) - 1) + &
470  matmul(transpose(csprj(1:np_sph, 1:nsatbas)), &
471  spa_sb(1:np_sph, isgfb:isgfb + nsgfb(jset) - 1))
472 
473  spa_sb(1:np_sph, isgfb:isgfb + nsgfb(jset) - 1) = &
474  matmul(ovh(1:np_sph, first_col:first_col + ncob - 1), &
475  sphi_b(1:ncob, isgfb:isgfb + nsgfb(jset) - 1))
476 
477  oceh(1)%block(1:nsatbas, isgfb_cnt:isgfb_cnt + nsgfb(jset) - 1) = &
478  oceh(1)%block(1:nsatbas, isgfb_cnt:isgfb_cnt + nsgfb(jset) - 1) + &
479  matmul(transpose(chprj(1:np_sph, 1:nsatbas)), &
480  spa_sb(1:np_sph, isgfb:isgfb + nsgfb(jset) - 1))
481 
482  isgfb_cnt = isgfb_cnt + nsgfb(jset)
483  m1 = m1 + maxcob
484  END DO !jset
485 
486  DEALLOCATE (s, spa_sb, spa_tmp, ovs)
487 
488  END SUBROUTINE build_oce_block_1c
489 
490 ! **************************************************************************************************
491 !> \brief Set up the sparse matrix for the coefficients of one center expansions
492 !> This routine uses the same logic as the nonlocal pseudopotential
493 !> \param intac TYPE that holds the integrals (a=basis; c=projector)
494 !> \param calculate_forces ...
495 !> \param nder ...
496 !> \param qs_kind_set ...
497 !> \param particle_set ...
498 !> \param sap_oce ...
499 !> \param eps_fit ...
500 !> \par History
501 !> 02.2009 created
502 !> \author jgh
503 ! **************************************************************************************************
504  SUBROUTINE build_oce_matrices(intac, calculate_forces, nder, &
505  qs_kind_set, particle_set, sap_oce, eps_fit)
506 
507  TYPE(sap_int_type), DIMENSION(:), POINTER :: intac
508  LOGICAL, INTENT(IN) :: calculate_forces
509  INTEGER :: nder
510  TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
511  TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
512  TYPE(neighbor_list_set_p_type), DIMENSION(:), &
513  POINTER :: sap_oce
514  REAL(kind=dp), INTENT(IN) :: eps_fit
515 
516  CHARACTER(LEN=*), PARAMETER :: routinen = 'build_oce_matrices'
517 
518  INTEGER :: atom_a, atom_b, handle, i, iac, ikind, ilist, jkind, jneighbor, ldai, ldsab, &
519  maxco, maxder, maxl, maxlgto, maxlprj, maxprj, maxsgf, maxsoa, maxsob, mlprj, natom, &
520  ncoa_sum, nkind, nlist, nneighbor, nsatbas, nseta, nsetb, nsgf_cnt, nsgfa, nsobtot, slot
521  INTEGER, ALLOCATABLE, DIMENSION(:) :: sgf_list
522  INTEGER, DIMENSION(3) :: cell_b
523  INTEGER, DIMENSION(:), POINTER :: fp_car, fp_sph, la_max, la_min, npgfa, &
524  nprjla, nsgf_seta
525  INTEGER, DIMENSION(:, :), POINTER :: first_sgfa
526  LOGICAL :: local, paw_atom_b, sgf_soft_only
527  REAL(kind=dp) :: dab, rcprj
528  REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: sab, work
529  REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :, :) :: ai_work
530  REAL(kind=dp), DIMENSION(3) :: rab
531  REAL(kind=dp), DIMENSION(:), POINTER :: set_radius_a
532  REAL(kind=dp), DIMENSION(:, :), POINTER :: rpgfa, rzetprj, sphi_a, zeta, zetb
533  TYPE(block_p_type), DIMENSION(:), POINTER :: oceh, oces
534  TYPE(clist_type), POINTER :: clist
535  TYPE(gto_basis_set_type), POINTER :: orb_basis_paw, orb_basis_set
536  TYPE(paw_proj_set_type), POINTER :: paw_proj_b
537  TYPE(qs_kind_type), POINTER :: at_a, at_b, qs_kind
538 
539  IF (calculate_forces) THEN
540  CALL timeset(routinen//"_forces", handle)
541  ELSE
542  CALL timeset(routinen, handle)
543  END IF
544 
545  IF (ASSOCIATED(sap_oce)) THEN
546 
547  nkind = SIZE(qs_kind_set)
548  natom = SIZE(particle_set)
549 
550  maxder = ncoset(nder)
551 
552  CALL get_qs_kind_set(qs_kind_set=qs_kind_set, &
553  maxco=maxco, &
554  maxlgto=maxlgto, &
555  maxlprj=maxlprj, &
556  maxco_proj=maxprj, &
557  maxsgf=maxsgf)
558 
559  maxl = max(maxlgto, maxlprj)
560  CALL init_orbital_pointers(maxl + nder + 1)
561 
562  DO i = 1, nkind*nkind
563  NULLIFY (intac(i)%alist, intac(i)%asort, intac(i)%aindex)
564  intac(i)%nalist = 0
565  END DO
566 
567  ! Allocate memory list
568  DO slot = 1, sap_oce(1)%nl_size
569  ikind = sap_oce(1)%nlist_task(slot)%ikind
570  jkind = sap_oce(1)%nlist_task(slot)%jkind
571  atom_a = sap_oce(1)%nlist_task(slot)%iatom
572  nlist = sap_oce(1)%nlist_task(slot)%nlist
573  ilist = sap_oce(1)%nlist_task(slot)%ilist
574  nneighbor = sap_oce(1)%nlist_task(slot)%nnode
575 
576  iac = ikind + nkind*(jkind - 1)
577 
578  qs_kind => qs_kind_set(ikind)
579  CALL get_qs_kind(qs_kind=qs_kind, basis_set=orb_basis_set)
580  IF (.NOT. ASSOCIATED(orb_basis_set)) cycle
581  qs_kind => qs_kind_set(jkind)
582  NULLIFY (paw_proj_b)
583  CALL get_qs_kind(qs_kind=qs_kind, paw_proj_set=paw_proj_b, paw_atom=paw_atom_b)
584  IF (.NOT. paw_atom_b) cycle
585  CALL get_qs_kind(qs_kind=qs_kind, basis_set=orb_basis_paw, basis_type="GAPW_1C")
586  IF (.NOT. ASSOCIATED(orb_basis_paw)) cycle
587  IF (.NOT. ASSOCIATED(intac(iac)%alist)) THEN
588  intac(iac)%a_kind = ikind
589  intac(iac)%p_kind = jkind
590  intac(iac)%nalist = nlist
591  ALLOCATE (intac(iac)%alist(nlist))
592  DO i = 1, nlist
593  NULLIFY (intac(iac)%alist(i)%clist)
594  intac(iac)%alist(i)%aatom = 0
595  intac(iac)%alist(i)%nclist = 0
596  END DO
597  END IF
598  IF (.NOT. ASSOCIATED(intac(iac)%alist(ilist)%clist)) THEN
599  intac(iac)%alist(ilist)%aatom = atom_a
600  intac(iac)%alist(ilist)%nclist = nneighbor
601  ALLOCATE (intac(iac)%alist(ilist)%clist(nneighbor))
602  END IF
603  END DO
604 
605  ldsab = max(maxco, ncoset(maxlprj), maxsgf, maxprj)
606  ldai = ncoset(maxl + nder + 1)
607 
608  !calculate the overlap integrals <a|p>
609 !$OMP PARALLEL DEFAULT(NONE) &
610 !$OMP SHARED (intac, ldsab, ldai, nder, nkind, maxder, ncoset, sap_oce, qs_kind_set, eps_fit) &
611 !$OMP PRIVATE (sab, work, ai_work, oceh, oces, slot, ikind, jkind, atom_a, atom_b, ilist, jneighbor, rab, cell_b, &
612 !$OMP iac, dab, qs_kind, orb_basis_set, first_sgfa, la_max, la_min, ncoa_sum, maxsoa, npgfa, nseta, &
613 !$OMP nsgfa, nsgf_seta, rpgfa, set_radius_a, sphi_a, zeta, paw_proj_b, paw_atom_b, orb_basis_paw, &
614 !$OMP maxsob, nsetb, mlprj, nprjla, nsatbas, rcprj, fp_car, fp_sph, rzetprj, zetb, nsobtot, clist, &
615 !$OMP sgf_list, at_a, at_b, local, i, sgf_soft_only, nsgf_cnt)
616 
617  ALLOCATE (sab(ldsab, ldsab*maxder), work(ldsab, ldsab*maxder))
618  sab = 0.0_dp
619  ALLOCATE (ai_work(ldai, ldai, ncoset(nder + 1)))
620  ai_work = 0.0_dp
621  ALLOCATE (oceh(maxder), oces(maxder))
622 
623 !$OMP DO SCHEDULE(GUIDED)
624  DO slot = 1, sap_oce(1)%nl_size
625  ikind = sap_oce(1)%nlist_task(slot)%ikind
626  jkind = sap_oce(1)%nlist_task(slot)%jkind
627  atom_a = sap_oce(1)%nlist_task(slot)%iatom
628  atom_b = sap_oce(1)%nlist_task(slot)%jatom
629  ilist = sap_oce(1)%nlist_task(slot)%ilist
630  jneighbor = sap_oce(1)%nlist_task(slot)%inode
631  rab(1:3) = sap_oce(1)%nlist_task(slot)%r(1:3)
632  cell_b(1:3) = sap_oce(1)%nlist_task(slot)%cell(1:3)
633 
634  iac = ikind + nkind*(jkind - 1)
635  dab = sqrt(sum(rab*rab))
636 
637  qs_kind => qs_kind_set(ikind)
638  CALL get_qs_kind(qs_kind=qs_kind, basis_set=orb_basis_set)
639 
640  IF (.NOT. ASSOCIATED(orb_basis_set)) cycle
641  CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
642  first_sgf=first_sgfa, &
643  lmax=la_max, &
644  lmin=la_min, &
645  nco_sum=ncoa_sum, &
646  maxso=maxsoa, &
647  npgf=npgfa, &
648  nset=nseta, &
649  nsgf=nsgfa, &
650  nsgf_set=nsgf_seta, &
651  pgf_radius=rpgfa, &
652  set_radius=set_radius_a, &
653  sphi=sphi_a, &
654  zet=zeta)
655 
656  qs_kind => qs_kind_set(jkind)
657 
658  NULLIFY (paw_proj_b)
659  CALL get_qs_kind(qs_kind=qs_kind, paw_proj_set=paw_proj_b, paw_atom=paw_atom_b)
660  IF (.NOT. paw_atom_b) cycle
661 
662  CALL get_qs_kind(qs_kind=qs_kind, basis_set=orb_basis_paw, basis_type="GAPW_1C")
663  IF (.NOT. ASSOCIATED(orb_basis_paw)) cycle
664  CALL get_gto_basis_set(gto_basis_set=orb_basis_paw, maxso=maxsob, nset=nsetb)
665 
666  CALL get_paw_proj_set(paw_proj_set=paw_proj_b, &
667  maxl=mlprj, &
668  nprj=nprjla, &
669  nsatbas=nsatbas, &
670  rcprj=rcprj, &
671  first_prj=fp_car, &
672  first_prjs=fp_sph, &
673  rzetprj=rzetprj, &
674  zetprj=zetb)
675 
676  nsobtot = nsatbas
677 
678  clist => intac(iac)%alist(ilist)%clist(jneighbor)
679  clist%catom = atom_b
680  clist%cell = cell_b
681  clist%rac = rab
682  clist%nsgf_cnt = 0
683  clist%maxac = 0.0_dp
684  clist%maxach = 0.0_dp
685  NULLIFY (clist%acint, clist%achint, clist%sgf_list)
686 
687  ALLOCATE (sgf_list(nsgfa))
688 
689  at_a => qs_kind_set(jkind)
690  at_b => qs_kind_set(ikind)
691 
692  local = (atom_a == atom_b .AND. all(cell_b == 0))
693 
694  IF (local) THEN
695  DO i = 1, maxder
696  ALLOCATE (oceh(i)%block(nsobtot, nsgfa), oces(i)%block(nsobtot, nsgfa))
697  oceh(i)%block = 0._dp
698  oces(i)%block = 0._dp
699  END DO
700  CALL build_oce_block_local(oceh, oces, at_a, sgf_list, nsgf_cnt)
701  clist%nsgf_cnt = nsgf_cnt
702  clist%sgf_soft_only = .false.
703  IF (nsgf_cnt > 0) THEN
704  ALLOCATE (clist%acint(nsgf_cnt, nsobtot, maxder), clist%sgf_list(nsgf_cnt))
705  clist%acint(:, :, :) = 0._dp
706  clist%sgf_list(:) = huge(0)
707  cpassert(nsgf_cnt == nsgfa)
708  ! *** Special case: A=B
709  ALLOCATE (clist%achint(nsgfa, nsobtot, maxder))
710  clist%achint = 0._dp
711  clist%acint(1:nsgfa, 1:nsobtot, 1) = transpose(oces(1)%block(1:nsobtot, 1:nsgfa))
712  clist%achint(1:nsgfa, 1:nsobtot, 1) = transpose(oceh(1)%block(1:nsobtot, 1:nsgfa))
713  clist%maxac = maxval(abs(clist%acint(:, :, 1)))
714  clist%maxach = 0._dp
715  clist%sgf_list(1:nsgf_cnt) = sgf_list(1:nsgf_cnt)
716  END IF
717  DO i = 1, maxder
718  DEALLOCATE (oceh(i)%block, oces(i)%block)
719  END DO
720  ELSE
721  DO i = 1, maxder
722  ALLOCATE (oces(i)%block(nsobtot, nsgfa))
723  oces(i)%block = 0._dp
724  END DO
725  CALL build_oce_block(oces, at_a, at_b, rab, nder, sgf_list, nsgf_cnt, sgf_soft_only, eps_fit)
726  clist%nsgf_cnt = nsgf_cnt
727  clist%sgf_soft_only = sgf_soft_only
728  IF (nsgf_cnt > 0) THEN
729  ALLOCATE (clist%acint(nsgf_cnt, nsobtot, maxder), clist%sgf_list(nsgf_cnt))
730  clist%acint(:, :, :) = 0._dp
731  clist%sgf_list(:) = huge(0)
732  DO i = 1, maxder
733  clist%acint(1:nsgf_cnt, 1:nsobtot, i) = transpose(oces(i)%block(1:nsobtot, 1:nsgf_cnt))
734  END DO
735  clist%maxac = maxval(abs(clist%acint(:, :, 1)))
736  clist%maxach = 0._dp
737  clist%sgf_list(1:nsgf_cnt) = sgf_list(1:nsgf_cnt)
738  END IF
739  DO i = 1, maxder
740  DEALLOCATE (oces(i)%block)
741  END DO
742  END IF
743 
744  DEALLOCATE (sgf_list)
745 
746  END DO
747 
748  DEALLOCATE (sab, work, ai_work)
749  DEALLOCATE (oceh, oces)
750 !$OMP END PARALLEL
751 
752  ! Setup sort index
753  CALL sap_sort(intac)
754 
755  END IF
756 
757  CALL timestop(handle)
758 
759  END SUBROUTINE build_oce_matrices
760 
761 ! **************************************************************************************************
762 !> \brief Project a matrix block onto the local atomic functions.
763 !>
764 !> \param h_a ...
765 !> \param s_a ...
766 !> \param na ...
767 !> \param h_b ...
768 !> \param s_b ...
769 !> \param nb ...
770 !> \param blk ...
771 !> \param ldb ...
772 !> \param proj_h ...
773 !> \param proj_s ...
774 !> \param nso ...
775 !> \param len1 ...
776 !> \param len2 ...
777 !> \param fac ...
778 !> \param distab ...
779 !> \par History
780 !> 02.2009 created
781 !> 09.2016 use automatic arrays [M Tucker]
782 ! **************************************************************************************************
783  SUBROUTINE proj_blk(h_a, s_a, na, h_b, s_b, nb, blk, ldb, proj_h, proj_s, nso, len1, len2, fac, distab)
784 
785  INTEGER, INTENT(IN) :: na
786  REAL(kind=dp), INTENT(IN) :: s_a(na, *), h_a(na, *)
787  INTEGER, INTENT(IN) :: nb
788  REAL(kind=dp), INTENT(IN) :: s_b(nb, *), h_b(nb, *)
789  INTEGER, INTENT(IN) :: ldb
790  REAL(kind=dp), INTENT(IN) :: blk(ldb, *)
791  INTEGER, INTENT(IN) :: nso
792  REAL(kind=dp), INTENT(INOUT) :: proj_s(nso, *), proj_h(nso, *)
793  INTEGER, INTENT(IN) :: len1, len2
794  REAL(kind=dp), INTENT(IN) :: fac
795  LOGICAL, INTENT(IN) :: distab
796 
797  REAL(kind=dp) :: buf1(len1), buf2(len2)
798 
799  IF (na .EQ. 0 .OR. nb .EQ. 0 .OR. nso .EQ. 0) RETURN
800 
801  ! Handle special cases
802  IF (na .EQ. 1 .AND. nb .EQ. 1) THEN
803  ! hard
804  CALL dger(nso, nso, fac*blk(1, 1), h_a(1, 1), 1, h_b(1, 1), 1, proj_h(1, 1), nso)
805  ! soft
806  CALL dger(nso, nso, fac*blk(1, 1), s_a(1, 1), 1, s_b(1, 1), 1, proj_s(1, 1), nso)
807  ELSE
808  IF (distab) THEN
809  ! hard
810  CALL dgemm('N', 'N', na, nso, nb, fac, blk(1, 1), ldb, h_b(1, 1), nb, 0.0_dp, buf1(1), na)
811  CALL dgemm('T', 'N', nso, nso, na, 1.0_dp, h_a(1, 1), na, buf1(1), na, 0.0_dp, buf2(1), nso)
812  CALL daxpy(nso*nso, 1.0_dp, buf2(1), 1, proj_h(1, 1), 1)
813  ! soft
814  CALL daxpy(nso*nso, 1.0_dp, buf2(1), 1, proj_s(1, 1), 1)
815  ELSE
816  ! hard
817  CALL dgemm('N', 'N', na, nso, nb, fac, blk(1, 1), ldb, h_b(1, 1), nb, 0.0_dp, buf1(1), na)
818  CALL dgemm('T', 'N', nso, nso, na, 1.0_dp, h_a(1, 1), na, buf1(1), na, 1.0_dp, proj_h(1, 1), nso)
819  ! soft
820  CALL dgemm('N', 'N', na, nso, nb, fac, blk(1, 1), ldb, s_b(1, 1), nb, 0.0_dp, buf1(1), na)
821  CALL dgemm('T', 'N', nso, nso, na, 1.0_dp, s_a(1, 1), na, buf1(1), na, 1.0_dp, proj_s(1, 1), nso)
822  END IF
823  END IF
824 
825  END SUBROUTINE proj_blk
826 
827 ! **************************************************************************************************
828 !> \brief ...
829 !> \param ain matrix in old indexing
830 !> \param aout matrix in new compressed indexing
831 !> \param atom ...
832 ! **************************************************************************************************
833  SUBROUTINE prj_gather(ain, aout, atom)
834 
835  REAL(kind=dp), DIMENSION(:, :), INTENT(IN) :: ain
836  REAL(kind=dp), DIMENSION(:, :), INTENT(INOUT) :: aout
837  TYPE(qs_kind_type), INTENT(IN) :: atom
838 
839  INTEGER :: i, ip, j, jp, nbas
840  INTEGER, DIMENSION(:), POINTER :: n2oindex
841  TYPE(gto_basis_set_type), POINTER :: basis_1c
842 
843  NULLIFY (basis_1c)
844  CALL get_qs_kind(qs_kind=atom, basis_set=basis_1c, basis_type="GAPW_1C")
845  NULLIFY (n2oindex)
846  CALL get_paw_basis_info(basis_1c, n2oindex=n2oindex, nsatbas=nbas)
847 
848  DO i = 1, nbas
849  ip = n2oindex(i)
850  DO j = 1, nbas
851  jp = n2oindex(j)
852  aout(j, i) = ain(jp, ip)
853  END DO
854  END DO
855 
856  DEALLOCATE (n2oindex)
857 
858  END SUBROUTINE prj_gather
859 
860 ! **************************************************************************************************
861 !> \brief ...
862 !> \param ain matrix in new compressed indexing
863 !> \param aout matrix in old indexing (addup)
864 !> \param atom ...
865 ! **************************************************************************************************
866  SUBROUTINE prj_scatter(ain, aout, atom)
867 
868  REAL(kind=dp), DIMENSION(:, :), INTENT(IN) :: ain
869  REAL(kind=dp), DIMENSION(:, :), INTENT(INOUT) :: aout
870  TYPE(qs_kind_type), INTENT(IN) :: atom
871 
872  INTEGER :: i, ip, j, jp, nbas
873  INTEGER, DIMENSION(:), POINTER :: n2oindex
874  TYPE(gto_basis_set_type), POINTER :: basis_1c
875 
876  NULLIFY (basis_1c)
877  CALL get_qs_kind(qs_kind=atom, basis_set=basis_1c, basis_type="GAPW_1C")
878  NULLIFY (n2oindex)
879  CALL get_paw_basis_info(basis_1c, n2oindex=n2oindex, nsatbas=nbas)
880 
881  DO i = 1, nbas
882  ip = n2oindex(i)
883  DO j = 1, nbas
884  jp = n2oindex(j)
885  aout(jp, ip) = aout(jp, ip) + ain(j, i)
886  END DO
887  END DO
888 
889  DEALLOCATE (n2oindex)
890 
891  END SUBROUTINE prj_scatter
892 
893 END MODULE qs_oce_methods
fac
static GRID_HOST_DEVICE double fac(const int i)
Factorial function, e.g. fac(5) = 5! = 120.
Definition: grid_common.h:48
dgemm
static void dgemm(const char transa, const char transb, const int m, const int n, const int k, const double alpha, const double *a, const int lda, const double *b, const int ldb, const double beta, double *c, const int ldc)
Convenient wrapper to hide Fortran nature of dgemm_, swapping a and b.
Definition: grid_cpu_task_list.c:195
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
ao_util
All kind of helpful little routines.
Definition: ao_util.F:14
ao_util::exp_radius
real(kind=dp) function, public exp_radius(l, alpha, threshold, prefactor, epsabs, epsrel, rlow)
The radius of a primitive Gaussian function for a given threshold is calculated. g(r) = prefactor*r**...
Definition: ao_util.F:96
atom
Definition: atom.F:9
basis_set_types
Definition: basis_set_types.F:15
basis_set_types::get_gto_basis_set
subroutine, public get_gto_basis_set(gto_basis_set, name, aliases, norm_type, kind_radius, ncgf, nset, nsgf, cgf_symbol, sgf_symbol, norm_cgf, set_radius, lmax, lmin, lx, ly, lz, m, ncgf_set, npgf, nsgf_set, nshell, cphi, pgf_radius, sphi, scon, zet, first_cgf, first_sgf, l, last_cgf, last_sgf, n, gcc, maxco, maxl, maxpgf, maxsgf_set, maxshell, maxso, nco_sum, npgf_sum, nshell_sum, maxder, short_kind_radius)
...
Definition: basis_set_types.F:615
block_p_types
collect pointers to a block of reals
Definition: block_p_types.F:14
kinds
Defines the basic variable types.
Definition: kinds.F:23
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
orbital_pointers::nso
integer, dimension(:), allocatable, public nso
Definition: orbital_pointers.F:42
orbital_transformation_matrices
Calculation of the spherical harmonics and the corresponding orbital transformation matrices.
Definition: orbital_transformation_matrices.F:17
orbital_transformation_matrices::orbtramat
type(orbtramat_type), dimension(:), pointer, public orbtramat
Definition: orbital_transformation_matrices.F:47
particle_types
Define the data structure for the particle information.
Definition: particle_types.F:19
paw_basis_types
Definition: paw_basis_types.F:13
paw_basis_types::get_paw_basis_info
subroutine, public get_paw_basis_info(basis_1c, o2nindex, n2oindex, nsatbas)
Return some info on the PAW basis derived from a GTO basis set.
Definition: paw_basis_types.F:40
paw_proj_set_types
Definition: paw_proj_set_types.F:13
paw_proj_set_types::get_paw_proj_set
subroutine, public get_paw_proj_set(paw_proj_set, csprj, chprj, first_prj, first_prjs, last_prj, local_oce_sphi_h, local_oce_sphi_s, maxl, ncgauprj, nsgauprj, nsatbas, nsotot, nprj, o2nindex, n2oindex, rcprj, rzetprj, zisomin, zetprj)
Get informations about a paw projectors set.
Definition: paw_proj_set_types.F:744
qs_kind_types
Define the quickstep kind type and their sub types.
Definition: qs_kind_types.F:23
qs_kind_types::get_qs_kind
subroutine, public get_qs_kind(qs_kind, basis_set, basis_type, ncgf, nsgf, all_potential, tnadd_potential, gth_potential, sgp_potential, upf_potential, se_parameter, dftb_parameter, xtb_parameter, dftb3_param, zeff, elec_conf, mao, lmax_dftb, alpha_core_charge, ccore_charge, core_charge, core_charge_radius, paw_proj_set, paw_atom, hard_radius, hard0_radius, max_rad_local, covalent_radius, vdw_radius, gpw_r3d_rs_type_forced, harmonics, max_iso_not0, max_s_harm, grid_atom, ngrid_ang, ngrid_rad, lmax_rho0, dft_plus_u_atom, l_of_dft_plus_u, n_of_dft_plus_u, u_minus_j, U_of_dft_plus_u, J_of_dft_plus_u, alpha_of_dft_plus_u, beta_of_dft_plus_u, J0_of_dft_plus_u, occupation_of_dft_plus_u, dispersion, bs_occupation, magnetization, no_optimize, addel, laddel, naddel, orbitals, max_scf, eps_scf, smear, u_ramping, u_minus_j_target, eps_u_ramping, init_u_ramping_each_scf, reltmat, ghost, floating, name, element_symbol, pao_basis_size, pao_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition: qs_kind_types.F:451
qs_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)
Get attributes of an atomic kind set.
Definition: qs_kind_types.F:864
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::prj_gather
subroutine, public prj_gather(ain, aout, atom)
...
Definition: qs_oce_methods.F:834
qs_oce_methods::proj_blk
subroutine, public proj_blk(h_a, s_a, na, h_b, s_b, nb, blk, ldb, proj_h, proj_s, nso, len1, len2, fac, distab)
Project a matrix block onto the local atomic functions.
Definition: qs_oce_methods.F:784
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_methods::prj_scatter
subroutine, public prj_scatter(ain, aout, atom)
...
Definition: qs_oce_methods.F:867
sap_kind_types
General overlap type integrals containers.
Definition: sap_kind_types.F:12
sap_kind_types::sap_sort
subroutine, public sap_sort(sap_int)
...
Definition: sap_kind_types.F:247