| /dports/science/siesta/siesta-4.1.5/Src/ |
| H A D | m_hs_matrix.f90 | 179 xa,iaorb,lasto, & argument
282 if ( present(iaorb) ) then
310 if ( present(iaorb) ) then
446 xa,iaorb,lasto, & argument
549 if ( present(iaorb) ) then
813 xa(:,iaorb(juo+l_RemNFirstOrbitals)) - xa(:,iaorb(iu)) &
874 xa(:,iaorb(juo+l_RemNFirstOrbitals)) - xa(:,iaorb(iu)) &
999 xa(:,iaorb(juo+l_RemNFirstOrbitals)) - xa(:,iaorb(iu)) &
1058 xa(:,iaorb(juo+l_RemNFirstOrbitals)) - xa(:,iaorb(iu)) &
1113 ia = iaorb(iuo,lasto)
[all …]
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| H A D | m_partial_charges.F | 15 . nspin, iaorb, iphorb,
57 . iaorb(no_s), iphorb(no_s), isa(na_s), nmpl
103 . nmpl, datm, rhoatm, DRho, iaorb, iphorb, isa,
130 . nmpl, rhoatm, DRho, iaorb,
161 . Datm, rhoatm, rhoscf, iaorb, iphorb, isa, qh )
197 . iaorb(*), iphorb(*), isa(*)
228 ia = iaorb(i)
266 . rhoatm, rhoscf, iaorb, qv )
298 . iaorb(no_s)
342 ia = iaorb(i)
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| H A D | write_orb_indx.f90 | 9 iaorb, iphorb, indxuo, nsc, ucell ) argument
36 integer, intent(in):: iaorb(no_s) ! Atom to which each orbital belongs local
64 ia = iaorb(io) ! Atom to which orbital belongs
67 iua = iaorb(iuo) ! Equivalent atom in first unit cell
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| H A D | m_sparse.F90 | 16 use geom_helper, only : ucorb, iaorb
173 ia = iaorb(io,lasto)
176 ja = iaorb(jo,lasto)
264 ia = iaorb(io,lasto)
268 ja = iaorb(jo,lasto)
397 ia = iaorb(io,lasto)
401 ja = iaorb(ucorb(l_col(ind),no_u),lasto)
566 ia = iaorb(io,lasto)
570 ja = iaorb(ucorb(l_col(ind),no_u),lasto)
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| H A D | rhooda.F | 8 subroutine rhooda( no, np, Datm, rhoatm, iaorb, iphorb, isa ) argument
37 integer, intent(in) :: iaorb(*), iphorb(*), isa(*)
65 ia = iaorb(i)
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| H A D | atomlist.f | 76 integer, pointer, save, public :: iaorb(:) => null()
136 call re_alloc( iaorb, 1, no_u, 'iaorb', 'atomlist' )
172 iaorb(nol) = ia
228 call de_alloc( iaorb, 'iaorb', 'superc' )
297 call re_alloc(iaorb, 1,no, routine='superc',copy=.true.)
313 iaorb(io) = ia
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| H A D | moments.F | 9 . listhptr,listh,s,dm,isa,lasto,iaorb,
115 . iphorb(*), isa(natoms), iaorb(*), indxuo(*)
178 ia = iaorb(io_u)
190 ja = iaorb(jo)
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| H A D | delk.F90 | 20 nuo, nuotot, iaorb, iphorb, isa ) argument
76 integer :: iaorb(*), iphorb(*), isa(*), numVs(nuo) local
132 ia = iaorb(i)
256 ia = iaorb(i)
298 ia = iaorb(i)
359 ia = iaorb(i)
440 ia = iaorb(i)
519 ia = iaorb(i)
560 ia = iaorb(i)
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| H A D | m_planewavematrix.F90 | 47 use atomlist, only: iaorb ! Atom to which each orbital belongs
74 no_l, no_u, iaorb, iphorb, isa )
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| H A D | grdsam.F | 11 subroutine grdsam(nspin, norb, iaorb, iphorb, argument
108 & nuo, nuotot, nua, iaorb(norb), ifa, indxua(na),
305 call dhscf( nspin, norb, iaorb, iphorb, nuo, nuotot, nua,
379 call dhscf_init(nspin, norb, iaorb, iphorb,
386 call dhscf( nspin, norb, iaorb, iphorb, nuo, nuotot, nua,
526 call dhscf_init(nspin, norb, iaorb, iphorb,
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| H A D | dhscf.F | 56 subroutine dhscf_init(nspin, norb, iaorb, iphorb,
182 ia = iaorb(io) ! Atomic index of each orbital
286 call distriPhiOnMesh( nm, nmpl, norb, iaorb, iphorb,
514 subroutine dhscf( nspin, norb, iaorb, iphorb, nuo, argument
688 & iaorb(norb), ifa, iHmat,
930 & nuo, nuotot, iaorb, iphorb, isa )
1013 . nspin, iaorb, iphorb,
1660 & nuotot, iaorb, iphorb, isa, qspiral )
1664 & nuotot, iaorb, iphorb, isa )
1804 & indxua, isa, iaorb, iphorb,
[all …]
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| H A D | mixer.F | 27 use atomlist, only: iaorb, iphorb, lasto, no_u, no_l
189 . listh, S, Dscf, isa, lasto, iaorb, iphorb,
195 & lasto, iaorb, iphorb )
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| H A D | scfconvergence_test.F | 35 use atomlist, only: no_u, lasto, iaorb, iphorb, indxuo
91 . listh, S, Dscf, isa, lasto, iaorb, iphorb,
97 & lasto, iaorb, iphorb )
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| H A D | setup_H0.F | 26 use atomlist, only: no_u, iaorb, iphkb, indxuo, datm,
131 call spinorb(no_u,no_l,iaorb,iphorb,isa,indxuo,
141 call dhscf_init( spin%Grid, no_s, iaorb, iphorb,
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| H A D | mulliken.F | 9 . listhptr,listh,s,dm,isa,lasto,iaorb,
65 . iphorb(*), isa(natoms), iaorb(*)
145 sym_label(ii)=symfio(isa(iaorb((ib-1)*ncol+ii)),
147 config(ii)=cnfigfio(isa(iaorb((ib-1)*ncol+ii)),
170 sym_label(1)=symfio(isa(iaorb(itot)),iphorb(itot))
171 config(1)=cnfigfio(isa(iaorb(itot)),iphorb(itot))
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| H A D | geom_helper.f90 | 49 public :: iaorb
59 function iaorb(iorb,lasto) result(ia) function
106 end function iaorb
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| H A D | compute_rhog.F | 20 use atomlist, only: no_u, iaorb, iphkb, qtot, indxuo, datm,
62 call dhscf( nspin, no_s, iaorb, iphorb, no_l,
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| H A D | dfscf.f | 15 . indxua, isa, iaorb, iphorb,
80 . indxua(na), isa(na), iaorb(no), iphorb(no),
205 ia = iaorb(i)
294 ia = iaorb(i)
346 ia = iaorb(i)
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| H A D | spinorbit.f | 149 subroutine spinorb(no_u,no_l,iaorb,iphorb,isa,indxuo, argument
182 . iphorb(no_u), iaorb(no_u),
220 ia = iaorb(io_u)
231 ja = iaorb(jo_u)
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| /dports/science/siesta/siesta-4.1.5/Util/WFS/ |
| H A D | wfsx2wfs.f | 25 integer, allocatable, dimension(:) :: iaorb,iphorb,cnfigfio
55 allocate(iaorb(nuotot), labelfis(nuotot),
59 read(iu) (iaorb(j),labelfis(j),
89 . iaorb(jj),labelfis(jj),jj,
94 . iaorb(jj),labelfis(jj),jj,
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| H A D | wfs2wfsx.f | 33 integer, allocatable, dimension(:) :: iaorb,iphorb,cnfigfio
73 allocate(iaorb(nuotot), labelfis(nuotot),
103 . iaorb(jj),labelfis(jj),jj_dummy,
109 write(io) (iaorb(j),labelfis(j),
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| H A D | wfsnc2wfsx.F90 | 45 integer, allocatable, dimension(:) :: iaorb,iphorb,cnfigfio
97 allocate(iaorb(nuotot), labelfis(nuotot), &
100 iaorb = 1
106 write(io) (iaorb(j),labelfis(j), iphorb(j), cnfigfio(j), &
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| H A D | readwf.f | 62 . nwflist(nkmax), iw, indwf, iaorb, cnfigfio,
132 . iaorb,labelfis,j,
139 . iaorb,labelfis,j,
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| H A D | readwfx.f90 | 41 integer, allocatable, dimension(:) :: iaorb,iphorb,cnfigfio variable
211 allocate(iaorb(nuotot), labelfis(nuotot), &
215 read(wfs_u) (iaorb(j),labelfis(j), &
287 iaorb(jj),labelfis(jj),jj, iphorb(jj), cnfigfio(jj), &
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| /dports/science/siesta/siesta-4.1.5/Util/HSX/ |
| H A D | hsx_m.f90 | 76 integer, pointer :: iaorb(:) => null() component
224 allocate(hsx%iaorb(no_u), hsx%iphorb(no_u))
226 read(hsx_u) (hsx%iaorb(io), hsx%iphorb(io), io=1,no_u)
322 write(hsx_u) (hsx%iaorb(io), hsx%iphorb(io), io=1,no_u)
488 allocate(hsx%iaorb(no_u), hsx%iphorb(no_u))
490 read(hs_u) (hsx%iaorb(io), hsx%iphorb(io), io=1,no_u)
499 xij, nspecies, iphorb, iaorb, na_u, isa, no, & argument
546 integer, intent(in) :: iphorb(:), iaorb(:) local
629 write(iu) (iaorb(io), iphorb(io), io=1,no_u)
727 write(iu) (h%iaorb(io), h%iphorb(io), io=1,no_u)
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