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/dports/science/siesta/siesta-4.1.5/Util/TS/tshs2tshs/
H A Dm_ts_io_version.f9023 numh, listhptr, listh, xij, & argument
40 integer, intent(in) :: numh(no_l), listhptr(no_l) local
98 write(iu) listh(listhptr(i)+1:listhptr(i)+numh(i))
103 write(iu) S(listhptr(i)+1:listhptr(i)+numh(i))
110 write(iu) H(listhptr(i)+1:listhptr(i)+numh(i),ispin)
117 write(iu) (xij(j,listhptr(i)+1:listhptr(i)+numh(i)),j=1,3)
/dports/science/siesta/siesta-4.1.5/Util/HSX/
H A Dhsx_m.f9080 integer, pointer :: listhptr(:) => null() component
153 hsx%listhptr(1)=0
155 hsx%listhptr(io)=hsx%listhptr(io-1)+hsx%numh(io-1)
198 ind = hsx%listhptr(io)+im
402 hsx%listhptr(1)=0
404 hsx%listhptr(io)=hsx%listhptr(io-1)+hsx%numh(io-1)
457 ind = hsx%listhptr(io)+im
541 numh(*), listhptr(*) local
581 write(iu) listh(listhptr(hl)+im)
590 write(iu) H(listhptr(hl)+im,is)
[all …]
H A Diohs.F196 listhptr(1) = 0
198 listhptr(hl) = listhptr(hl-1) + numh(hl-1)
216 read(iu) listh(listhptr(hl)+im)
253 read(iu) H(listhptr(hl)+im,is)
287 read(iu) S(listhptr(hl)+im)
299 call MPI_IRecv(S(listhptr(hl)+1),numh(hl),
461 write(iu) listh(listhptr(hl)+im)
503 write(iu) H(listhptr(hl)+im,is)
539 write(iu) S(listhptr(hl)+im)
548 call MPI_ISend(S(listhptr(hl)+1),numh(hl),
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/dports/science/siesta/siesta-4.1.5/Util/COOP/
H A Dio_hs.f9061 allocate (numh(nao), listhptr(nao), listh(nh))
78 listhptr(1)=0
80 listhptr(io)=listhptr(io-1)+numh(io-1)
82 if (listhptr(no_u)+numh(no_u).gt.nh) STOP "nh overflow in HS"
88 listh(listhptr(io)+im) = ibuff(im)
89 if (debug) print *, "listh ", io, im, listh(listhptr(io)+im)
98 hamilt(listhptr(io)+im,is) = hbuff(im)
110 Sover(listhptr(io)+im) = hbuff(im)
129 ind = listhptr(io)+im
/dports/science/siesta/siesta-4.1.5/Docs/developer/ford-pages/datastructures/
H A D2-sparse.md29 only the `listhptr` array with one more element.
31 * `listhptr(no_u)`
32 index pointer to listh such that `listh(listhptr(1) + 1)`
34 `listh(listhptr(io) + 1)` is thus the first non-zero element
35 of orbital 'io' while `listh(listhptr(io) + numh(io))` is the
38 `listhptr` is 0-based (`listhptr(1) == 0`, ALWAYS)
39 while many implementations in Fortran would have used listhptr(1) == 1
41 this array would be of size `no_u + 1` with `listhptr(no_u+1) == maxnh + 1`.
45 `listh(listhptr(io)+1)`
46 would correspond to the element `M(io, listh(listhptr(io)+1))`
/dports/science/siesta/siesta-4.1.5/Src/
H A Dm_hsx.F12 . numh, listhptr, listh, H, S, qtot, temp, xij)
168 write(iu) (listh(listhptr(hl)+im),im = 1,numh(hl))
207 write(iu) (real(H(listhptr(hl)+im,is),kind=sp),
216 call MPI_ISend(H(listhptr(hl)+1,is),numh(hl),
248 call MPI_ISend(S(listhptr(hl)+1),numh(hl),
300 call MPI_ISend(xij(1,listhptr(hl)+1),3*numh(hl),
352 $ maxnh, numh, listhptr, listh, H, S)
385 integer listh(maxnh), numh(*), listhptr(*)
533 call MPI_ISend(H(listhptr(hl)+1,is),numh(hl),
565 write(iu,*) (real(S(listhptr(hl)+im),kind=sp),
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H A Ddiagon.F16 . maxo, numh, listhptr, listh, numd,
131 . listhptr(*), listdptr(*)
250 . maxo, numh, listhptr, listh, numd, listdptr,
260 . maxo, numh, listhptr, listh, numd, listdptr,
276 . listhptr, listh, numd, listdptr, listd,
283 . numh, listhptr, listh, numd, listdptr,
292 . maxnh, numh, listhptr, listh, H, S, getD,
300 . listhptr, listh, numd, listdptr, listd,
310 . listhptr, listh, numd, listdptr, listd,
318 . maxnh, numh, listhptr, listh, H, S, getD,
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H A Dsetup_H0.F23 use sparse_matrices, only: listh, listhptr, numh, maxnh
103 & numh, listhptr, listh, numh, listhptr, listh,
114 & numh, listhptr, listh, numh, listhptr, listh,
132 & maxnh,numh,listhptr,listh,Dscf,H_so,Eso)
145 & maxnh, numh, listhptr, listh, datm,
H A Dm_writedelk.F12 . numh, listhptr, listh, delkmat, S, qtot, temp, xij)
64 integer indxuo(no_s), listh(maxnh), numh(*), listhptr(*)
178 . im, listh(listhptr(hl)+im)
187 call MPI_ISend(listh(listhptr(hl)+1),numh(hl),MPI_integer,
225 . delkmat(listhptr(hl)+im)
234 call MPI_ISend(delkmat(listhptr(hl)+1),numh(hl),
263 . im, listhptr(hl)+im, (real(S(listhptr(hl)+im),kind=sp))
272 call MPI_ISend(S(listhptr(hl)+1),numh(hl),
323 write(iu,*) im, (real(xij(k,listhptr(hl)+im),kind=sp),
334 call MPI_ISend(xij(1,listhptr(hl)+1),3*numh(hl),
H A Dcompute_dm.F122 $ maxnh, numh, listhptr, listh,
153 $ maxnh, numh, listhptr, listh, H, S)
167 & numh, listhptr, listh, numh, listhptr, listh,
182 & listhptr, listh, H, S, chebef, noeta, rcoorcp,
197 & spin%H, no_u, maxnh, numh, listhptr, listh, Dscf,
203 & spin%H, no_u, maxnh, numh, listhptr, listh, Dscf,
213 & numh, listhptr, listh, numh, listhptr, listh,
H A Dchempot.F101 . listhptr(nbasisloc)
252 ii = listh(listhptr(mu)+i)
260 ind = listhptr(iil) + k
297 ii = listh(listhptr(mu)+i)
309 ii = listh(listhptr(mu)+i)
930 ii=listh(listhptr(j)+i)
949 ii=listh(listhptr(j)+i)
1172 ii=listh(listhptr(j)+i)
1178 ii=listh(listhptr(j)+i)
1198 ii=listh(listhptr(j)+i)
[all …]
H A Dfinal_H_f_stress.F23 use sparse_matrices, only: numh, listh, listhptr
139 & numh, listhptr, listh, numh, listhptr, listh,
152 & numh, listhptr, listh, numh, listhptr, listh,
169 & maxnh,numh,listhptr,listh,Dscf,H_tmp(:,3:),Eso)
182 . numh, listhptr, listh, numh, listhptr, listh,
211 & maxnh, numh, listhptr, listh, Dscf, Datm, H_tmp,
217 & lasto, iphorb, isa, maxnh, numh, listhptr, listh,
283 & maxnh, numh, listhptr, listh, H, S, Qtot,
H A Degandd.F11 subroutine eandg(iopt,eta,qs,lam,nhmax,numh,listh,listhptr, argument
92 . listc(ncmax,no_cl),listh(nhmax),listhptr(no_l),
213 . listhptr,indon,maxnf)
232 . listhptr,Node,Nodes)
259 . listhptr,numhij,listhij,e3,no_cl,nspin,
264 . listct,cttoc,numf,listf,numh,listh,listhptr,
277 . listft,fttof,numh,listh,listhptr,numhij,
283 . listft,fttof,numh,listh,listhptr,numhij,
297 . numh,listh,listhptr,numhij,listhij,dm,edm,
303 . numh,listh,listhptr,numhij,listhij,dm,edm,
H A Doverlap.f32 & numh, listhptr, listh, S)
62 & listhptr(*)
113 ind = listhptr(iio)+j
129 & numh, listhptr, listh, S,
133 & numh, listhptr, listh, S,
138 & numh, listhptr, listh, S,
H A Dwritewave.F396 . numh, listhptr, listh, H, S, ef, xij, indxuo,
464 . listhptr(*)
582 . maxo, numh, listhptr, listh, numh, listhptr,
589 . maxo, numh, listhptr, listh, numh, listhptr,
601 . listhptr, listh, numh, listhptr, listh,
608 . listhptr, listh, numh, listhptr, listh,
618 . listhptr, listh, numh, listhptr, listh,
625 . listhptr, listh, numh, listhptr, listh,
H A Dpost_scf_work.F20 use sparse_matrices, only: xijo, listh, listhptr, numh
77 & numh, listhptr, listh, numh, listhptr, listh,
86 & maxnh, numh, listhptr, listh, Escf, eta, qtots)
91 & maxnh, numh, listhptr, listh, Escf, eta, qtots,
H A Dsiesta_analysis.F30 use sparse_matrices, only: maxnh, listh, listhptr, numh
130 . listhptr, listh, H, found, userfile="H_IN")
140 $ maxnh, numh, listhptr, listh, H, S, qtot, ef)
285 & numh, listhptr, listh, H, S, Ef, xijo, indxuo,
306 . numh, listhptr, listh, H, S, Ef, xijo, indxuo,
337 . numh, listhptr, listh, H, S, Ef, xijo, indxuo,
476 & maxnh, nkpol, numh, listhptr, listh,
486 & maxnh, numh, listhptr, listh, H, S, xijo,
518 & maxnh, numh, listhptr, listh, Dscf, Datm,
H A Dm_hs_matrix.f90176 xij,numh,listhptr,listh,H,S, & argument
342 iind = listhptr(iu)
401 iind = listhptr(iu)
443 xij,numh,listhptr,listh,H,S, & argument
611 iind = listhptr(iu)
668 iind = listhptr(iu)
803 iind = listhptr(iu)
864 iind = listhptr(iu)
989 iind = listhptr(iu)
1048 iind = listhptr(iu)
[all …]
H A Dstate_init.F22 use sparse_matrices, only: maxnh, numh, listh, listhptr
349 nullify(numh,listhptr,listh)
350 allocate(numh(no_l),listhptr(no_l))
438 & numh,listhptr,listh, name = oname)
439 deallocate(numh,listhptr,listh)
441 & n_col = numh, list_ptr = listhptr, list_col = listh )
596 & lasto, iphorb, isa, numh, listhptr, listh, S )
687 & numh, listhptr, listh)
692 & numh, listhptr, listh,
698 & numh, listhptr, listh,
[all …]
H A Dordern.F23 . itmax,ftol,eta,enum,nhmax,numh,listhptr,
112 . listhptr(no_l), numh(no_l)
225 . listhptr,maxnc,ncmax,nctmax,nfmax,nftmax,
274 call chempot(h,s,numh,listhptr,listh,rcoorcp,ipcheb,beta,
343 . listh,listhptr,Node,Nodes)
354 . nhmax,numh,listh,listhptr,maxnc,h,s,fe,iter,dm,
362 nh = listhptr(no_l) + numh(no_l)
H A Dbands.F301 . numh, listhptr, listh, H, S, ef, xij, indxuo, argument
380 . listhptr(*) local
473 . no_u, numh, listhptr, listh, numh, listhptr,
482 . numh, listhptr, listh, numh, listhptr,
491 . listhptr, listh, numh, listhptr, listh,
H A Ddiagpol.f9 . maxnh, numh, listhptr, listh, H, S,
59 . listhptr(nuo), numh(nuo), ng
78 ind = listhptr(iuo) + j
113 ind = listhptr(iuo) + j
H A Dprint_spin.F907 use sparse_matrices, only: listhptr, numh
36 ind = listhptr(io)+j
48 ind = listhptr(io)+j
/dports/science/siesta/siesta-4.1.5/Util/Projections/
H A Dorbmol_proj.f90117 integer, allocatable :: numh(:), listhptr(:), listh(:) variable
270 allocate( numh(no_u), listhptr(no_u))
287 listhptr(1) = 0
289 listhptr(ih) = listhptr(ih-1) + numh(ih-1)
295 read(iu_hs) listh(listhptr(ih)+im)
310 read(iu_hs) Ssparse(listhptr(ih)+im)
319 read(iu_hs) (xij(k,listhptr(ih)+im),k=1,3)
398 ind = listhptr(i) + jj
/dports/science/siesta/siesta-4.1.5/Src/Orphans/
H A Dnew_dm.F110 integer, intent(in) :: listhptr(:), listh(:) local
186 . numh, listhptr, listh, iaorb, inspn,
200 listptrold = listhptr
228 call new_extrapol(no_l, numh, listhptr, listh, Dscf)
409 . numh, listhptr, listh, iaorb, inspn, argument
488 integer :: listhptr(:), listh(:) local
766 ind = listhptr(iio)+in
807 ind = listhptr(iio)+in
856 ind = listhptr(io)+in
898 ind = listhptr(io)+in
[all …]

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