/dports/science/dftbplus/dftbplus-19.1/prog/dftb+/lib_dftb/ |
H A D | repulsive.F90 | 48 integer :: iAt1, iNeigh, iAt2, iAt2f local 95 integer :: iAt1, iNeigh, iAt2, iAt2f local
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H A D | coulomb.F90 | 121 integer :: ii, jj, iAt1, iAt2 local 161 integer :: ii, jj, iAt1, iAt2 local 216 integer :: iAt0, iAt1 local 444 integer :: iAt1, iAt2 local 483 integer, intent(in) :: iAt1 local 553 integer :: iAt0, iAt1 local 666 integer :: iAt1, iAt2 local 735 integer :: iAt0, iAt1 local 936 integer :: iAt1, iAt2 local 977 integer, intent(in) :: iAt1 local [all …]
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H A D | shift.F90 | 73 integer :: iAt1, iAt2, iAt2f, iOrig, iSp1, iSp2, nOrb1, nOrb2 local 143 integer :: iAt1, iAt2f, iOrig, iSp1, iSp2, nOrb1, nOrb2 local 222 integer :: iAt1, iAt2, iAt2f, iOrig, iSp1, iSp2, nOrb1, nOrb2 local
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H A D | dispslaterkirkw.F90 | 150 integer :: iAt1, iAt2 local 405 integer :: iAt1, iNeigh, iAt2, iAt2f local
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H A D | periodic.F90 | 648 integer :: ind, iAt1, nOrb1, iNeigh1, nOrb2 local 710 integer :: iAt1, iNeigh1, nOrb1 local 788 integer :: iAt1, iNeigh1, nOrb1 local 861 integer :: iAt1, iNeigh1, nOrb1 local 904 integer :: ind, iAt1 local
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H A D | thirdorder.F90 | 152 integer :: iNeigh, iAt1, iAt2, iSp1, iSp2, iSh1, iSh2 local 221 integer :: iAt1, iAt2f, iSp1, iSp2, iSh1, iSh2, iNeigh local 385 integer :: iAt1, iAt2, iAt2f, iSp1, iSp2, iSh1, iSh2, iNeigh local 455 integer :: iAt1, iAt2, iAt2f, iSp1, iSp2, iSh1, iSh2, iNeigh local 544 integer :: iAt1, iAt2, iAt2f, iSp1, iSp2, iSh1, iSh2, iNeigh, ii local
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H A D | densitymatrix.F90 | 370 integer :: iAt1, iNeigh1, nOrb1, nOrb2, jj local 457 integer :: iAt1, iNeigh1, nOrb1, nOrb2, jj, nAtom local 550 integer :: iAt1, iNeigh1, jj, nOrb1, nOrb2, nAtom local 641 integer :: iAt1, iNeigh1, jj, nOrb1, nOrb2 local
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H A D | scc.F90 | 642 integer :: iAt1, iAt2, iAt2f, iNeigh local 1123 integer :: iAt1, iSp2, iU1, iU2 local 1229 integer :: iAt1, iAt2f, iSp1, iSp2, iSh1, iSh2, iU1, iU2, iNeigh, iAt1Start, iAt1End local 1300 integer :: iAt1, iAt2, iAt2f, iU1, iU2, iNeigh, iSp1, iSp2 local 1352 integer :: iAt1, iAt2, iU1, iU2, iNeigh, iSp1, iSp2 local 1414 integer :: iAt1, iAt2, iAt2f, iU1, iU2, iNeigh, ii, iSp1, iSp2 local 1480 integer :: iAt1, iAt2, iAt2f, iU1, iU2, iNeigh, ii, jj, iSp1, iSp2 local
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H A D | sccinit.F90 | 110 integer :: iAt1, iSp1, iSh1, nAtom, iSh1l, iSh1r, nSh1 local 150 integer :: iAt1, iSp1, iSh1, nAtom, iSh1l, iSh1r, nSh1 local
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H A D | dispuff.F90 | 127 integer :: iSp1, iSp2, iAt1 local 369 integer :: iAt1, iAt2, iAt2f, iSp1, iSp2, iNeigh, ii local
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H A D | nonscc.F90 | 93 integer :: nAtom, iAt1, iSp1, ind, iOrb1, iAtFirst, iAtLast local 150 integer :: nAtom, iAt1, iSp1, ind, iOrb1, iAtFirst, iAtLast local 296 integer :: iAt1, iAt2, iSp1, iSp2, iNeigh1, ind local
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H A D | dispcommon.F90 | 77 integer :: iAt1, iNeigh, iAt2, iAt2f, iG, ii local 203 integer :: iAt1, iNeigh, iAt2, iAt2f, iG, iSp1, iSp2, ii local
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H A D | dispdftd3.F90 | 311 integer :: iAt1, iNeigh, iAt2, iAt2f, ii local
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H A D | rangeseparated.F90 | 388 integer :: iAtMu, iAtNu, iAt1, iAt2, iSp1, iSp2, nOrb1, nOrb2 local 1151 integer :: iSpin, iAt1, iAt2, nAtom local 1201 integer :: iAt1, iAt2, nAtom, mu, nu, alpha, beta local
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H A D | stress.F90 | 57 integer :: iAt1, iNeigh, iAt2, iAt2f, ii, nAtom local
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/dports/science/dftbplus/dftbplus-19.1/prog/dftb+/lib_extlibs/ |
H A D | matconv.F90 | 94 integer :: iOrb1, iOrb2, nOrb1, nOrb2, iAt1, iAt2f, iNeigh local 240 integer :: iOrb1, nOrb1, nOrb2, iAt1, iAt2f, iNeigh local 332 integer :: iOrb1, nOrb1, nOrb2, iAt1, iAt2, iAt2f, iNeigh local 403 integer :: iOrb1, iOrb2, nOrb1, nOrb2, iAt1, iAt2f, iNeigh local 557 integer :: iOrb1, nOrb1, nOrb2, iAt1, iAt2, iAt2f, iNeigh local 666 integer :: iOrb1, nOrb1, nOrb2, iAt1, iAt2, iAt2f, iNeigh local
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/dports/science/iboview/ibo-view.20150427/src/MicroScf/ |
H A D | CtAtomSet.cpp | 958 for ( uint iAt1 = iAt0; iAt1 < Atoms.size(); ++ iAt1 ) in FindEquivalentAtoms() local 1016 for ( uint iAt1 = 0; iAt1 < Atoms.size(); ++ iAt1 ) in FindMirrorSymmetryOps() local
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/dports/science/dftbplus/dftbplus-19.1/prog/dftb+/lib_io/ |
H A D | formatout.F90 | 517 integer :: iAt1, iAt2, iAt2f, iNeigh, iOrig, nOrb1, nOrb2 local
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/dports/science/dftbplus/dftbplus-19.1/prog/dftb+/lib_timedep/ |
H A D | linrespgrad.F90 | 1513 integer :: ij, ia, ab, i, j, a, b, iAt1 local 1582 integer :: iAt1 local 1818 integer :: ia, i, j, a, b, ab, ij, m, n, mu, nu, xyz, iAt1, iAt2 local
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/dports/science/openbabel/openbabel-3.1.1/src/formats/libinchi/ |
H A D | ichicans.c | 1523 int GetStereoNeighborPos( sp_ATOM *at, int iAt1, int iAt2 ) in GetStereoNeighborPos()
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/dports/science/iboview/ibo-view.20150427/src/IboView/ |
H A D | IvDocument.cpp | 159 for ( uint iAt1 = iAt0+1; iAt1 < pAtoms->size(); ++ iAt1 ) { in FindBondLines() local
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/dports/science/dftbplus/dftbplus-19.1/prog/dftb+/lib_dftbplus/ |
H A D | parser.F90 | 3120 integer :: iAt1, iAt2f, iSp1, iSp2, iNeigh local
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H A D | main.F90 | 1528 integer :: iAt1, iAt2, iNeigh local
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