/dports/science/siesta/siesta-4.1.5/Util/TS/tshs2tshs/ |
H A D | m_ts_io_version.f90 | 23 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)
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/dports/science/siesta/siesta-4.1.5/Util/HSX/ |
H A D | hsx_m.f90 | 80 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 …]
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H A D | iohs.F | 196 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), [all …]
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/dports/science/siesta/siesta-4.1.5/Util/COOP/ |
H A D | io_hs.f90 | 61 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
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/dports/science/siesta/siesta-4.1.5/Docs/developer/ford-pages/datastructures/ |
H A D | 2-sparse.md | 29 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))`
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/dports/science/siesta/siesta-4.1.5/Src/ |
H A D | m_hsx.F | 12 . 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), [all …]
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H A D | diagon.F | 16 . 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, [all …]
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H A D | setup_H0.F | 23 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,
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H A D | m_writedelk.F | 12 . 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),
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H A D | compute_dm.F | 122 $ 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,
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H A D | chempot.F | 101 . 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 …]
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H A D | final_H_f_stress.F | 23 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,
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H A D | egandd.F | 11 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,
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H A D | overlap.f | 32 & 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,
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H A D | writewave.F | 396 . 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,
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H A D | post_scf_work.F | 20 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,
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H A D | siesta_analysis.F | 30 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,
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H A D | m_hs_matrix.f90 | 176 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 …]
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H A D | state_init.F | 22 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 …]
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H A D | ordern.F | 23 . 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)
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H A D | bands.F | 301 . 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,
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H A D | diagpol.f | 9 . maxnh, numh, listhptr, listh, H, S, 59 . listhptr(nuo), numh(nuo), ng 78 ind = listhptr(iuo) + j 113 ind = listhptr(iuo) + j
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H A D | print_spin.F90 | 7 use sparse_matrices, only: listhptr, numh 36 ind = listhptr(io)+j 48 ind = listhptr(io)+j
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/dports/science/siesta/siesta-4.1.5/Util/Projections/ |
H A D | orbmol_proj.f90 | 117 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
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/dports/science/siesta/siesta-4.1.5/Src/Orphans/ |
H A D | new_dm.F | 110 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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