| /dports/science/siesta/siesta-4.1.5/Util/WFS/ |
| H A D | wfsx2wfs.f | 25 integer, allocatable, dimension(:) :: iaorb,iphorb,cnfigfio
56 $ iphorb(nuotot), cnfigfio(nuotot),
60 . iphorb(j), cnfigfio(j),
90 . iphorb(jj), cnfigfio(jj),
95 . iphorb(jj), cnfigfio(jj),
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| H A D | wfs2wfsx.f | 33 integer, allocatable, dimension(:) :: iaorb,iphorb,cnfigfio
74 $ iphorb(nuotot), cnfigfio(nuotot),
104 . iphorb(jj), cnfigfio(jj),
110 . iphorb(j), cnfigfio(j),
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| H A D | wfsnc2wfsx.F90 | 45 integer, allocatable, dimension(:) :: iaorb,iphorb,cnfigfio
98 iphorb(nuotot), cnfigfio(nuotot), &
102 iphorb = 1
106 write(io) (iaorb(j),labelfis(j), iphorb(j), cnfigfio(j), &
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| H A D | readwf.f | 63 . j, iphorb, nuotot, jj
133 . iphorb, cnfigfio,
140 . iphorb, cnfigfio,
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| H A D | readwfx.f90 | 41 integer, allocatable, dimension(:) :: iaorb,iphorb,cnfigfio variable
212 iphorb(nuotot), cnfigfio(nuotot), &
216 iphorb(j), cnfigfio(j), symfio(j), j=1,nuotot)
287 iaorb(jj),labelfis(jj),jj, iphorb(jj), cnfigfio(jj), &
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| /dports/science/siesta/siesta-4.1.5/Src/ |
| H A D | moments.F | 10 . iphorb, indxuo)
115 . iphorb(*), isa(natoms), iaorb(*), indxuo(*)
179 ioa = iphorb(io_u)
192 joa = iphorb(jo)
230 sym_label=symfio(ispec,iphorb(io))
231 config=cnfigfio(ispec,iphorb(io))
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| H A D | setup_H0.F | 27 & lastkb, no_s, rmaxv, indxua, iphorb, lasto,
102 & maxnh, maxnh, lasto, iphorb, isa,
113 & maxnh, maxnh, lasto, lastkb, iphorb, iphKB,
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 | atomlist.f | 78 integer, pointer, save, public :: iphorb(:) => null()
138 call re_alloc( iphorb, 1, no_u, 'iphorb', 'atomlist' )
173 iphorb(nol) = io
198 ioa = iphorb(io)
230 call de_alloc( iphorb, 'iphorb', 'superc' )
299 call re_alloc(iphorb, 1,no, routine='superc',copy=.true.)
314 iphorb(io) = iphorb(iuo)
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| H A D | overlap.f | 31 & maxnh, lasto, iphorb, isa,
60 integer, intent(in) :: indxua(na), iphorb(no), isa(na),
92 ioa = iphorb(io)
99 joa = iphorb(jo)
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| H A D | final_H_f_stress.F | 31 & lastkb, no_s, rmaxv, indxua, iphorb, lasto,
138 & maxnh, maxnh, lasto, iphorb, isa,
151 & maxnh, maxnh, lasto, lastkb, iphorb, iphKB,
168 call spinorb(no_u,no_l,iaorb,iphorb,isa,indxuo,
181 . maxnh, maxnh, lasto, iphorb, no_u, no_l,
208 call grdsam( spin%Grid, no_s, iaorb, iphorb,
217 & lasto, iphorb, isa, maxnh, numh, listhptr, listh,
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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,
161 . Datm, rhoatm, rhoscf, iaorb, iphorb, isa, qh )
197 . iaorb(*), iphorb(*), isa(*)
226 iphi = iphorb(i)
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| H A D | overfsm.f90 | 27 lasto, iphorb, isa, maxnd, numd, listdptr, listd, & argument
61 integer, intent(in) :: indxua(na_s), iphorb(no_s), isa(na_s), lasto(0:na_s) local
103 ioa = iphorb(io)
118 joa = iphorb(jo)
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| H A D | phirphi.f | 9 . maxnh, lasto, iphorb, isa,
58 . iphorb(no), isa(na), lasto(0:na),
97 ioa = iphorb(iio)
106 joa = iphorb(jo)
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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(*)
64 iphi = iphorb(i)
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| H A D | mulliken.F | 10 . iphorb)
65 . iphorb(*), isa(natoms), iaorb(*)
146 . iphorb((ib-1)*ncol+ii))
148 . iphorb((ib-1)*ncol+ii))
170 sym_label(1)=symfio(isa(iaorb(itot)),iphorb(itot))
171 config(1)=cnfigfio(isa(iaorb(itot)),iphorb(itot))
476 sym_label(1) = symfio(ispec,iphorb(io))
477 config(1) = cnfigfio(ispec,iphorb(io))
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| H A D | kinefsm.f | 12 . maxnh, maxnd, lasto, iphorb, isa,
75 . indxua(na), iphorb(no), isa(na), lasto(0:na),
126 ioa = iphorb(io)
143 joa = iphorb(jo)
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| H A D | write_orb_indx.f90 | 9 iaorb, iphorb, indxuo, nsc, ucell ) argument
37 integer, intent(in):: iphorb(no_s) ! Orbital index within atom local
70 iao = iphorb( io ) ! Orbital index within atom
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| H A D | m_planewavematrix.F90 | 48 use atomlist, only: iphorb ! Orbital index within atom
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
109 & iphorb(norb), isa(na), istr, listh(maxnh),
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,
286 call distriPhiOnMesh( nm, nmpl, norb, iaorb, iphorb,
514 subroutine dhscf( nspin, norb, iaorb, iphorb, nuo, argument
689 & indxua(na), iphorb(norb), isa(na),
926 & iphorb, isa, qspiral )
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 | hsparse.F | 49 & lasto, lastkb, iphorb, iphkb,
75 integer, intent(in) :: iphkb(:), iphorb(:)
255 ioa = iphorb(io)
295 joa = iphorb(jo)
388 ioa = iphorb(io)
413 joa = iphorb(jo)
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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 | compute_rhog.F | 21 . lastkb, no_s, rmaxv, indxua, iphorb, lasto,
62 call dhscf( nspin, no_s, iaorb, iphorb, no_l,
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| /dports/science/siesta/siesta-4.1.5/Util/HSX/ |
| H A D | hsx_m.f90 | 77 integer, pointer :: iphorb(:) => 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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