| /dports/science/dftbplus/dftbplus-19.1/prog/dftb+/lib_dftb/ |
| H A D | orbitalequiv.F90 | 48 integer :: newInd, iS, iAt, iOrb local
109 integer :: iS, iOrb, iAt local
151 integer ::iS, iAt, iOrb local
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| H A D | elecconstraints.F90 | 52 integer :: iOrb local
96 integer :: iOrb, nSpin, iSpin local
155 integer :: ii, iSp, iSh, iOrb, iStart, iEnd local
252 integer :: ii, iSp, iSh, iOrb, iStart, iEnd, nSpin, iSpin local
365 integer :: ii, iSp, iSh, iOrb, iStart, iEnd, nSpin, iSpin local
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| H A D | emfields.F90 | 96 integer :: iAt, nAtom, iSpin, nSpin, iSp, iSh, iOrb, nSpecies local
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| H A D | sccinit.F90 | 226 integer :: iOrb, iAtom, iSpin, ii local
443 integer :: iAtom, iOrb, iSpin, ii local
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| H A D | spin.F90 | 153 integer :: iAt, iOrb, iS, ind, iSp local
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| H A D | populations.F90 | 354 integer :: nAtom, iAtom, nSpin, iStart, iEnd, iOrb, iSpin local
392 integer :: nAtom, iAtom, nSpin, iStart, iEnd, iOrb local
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| H A D | etemp.F90 | 529 integer :: ind, iLev, iOrb, iKpt, iSpin, jOrb, jKpt, jSpin local
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| H A D | spinorbit.F90 | 57 integer :: iSp, iAt, iOrb, iOrbStart, iOrbEnd local
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| H A D | shift.F90 | 318 integer iAt, iSpin, nAtom, nSpin, iSh, iSp, iOrb local
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| H A D | onscorrection.F90 | 52 integer :: iAt, nAt, iSp, iSpin, nSpin, ud, iSh, jSh, iOrb, nOrb local
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| H A D | scc.F90 | 947 integer :: iAt, iOrb, iS, iSp local
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| /dports/science/iboview/ibo-view.20150427/src/IboView/ |
| H A D | IvIntInit.cpp | 245 for ( size_t iOrb = 0; iOrb != nOrb; ++ iOrb ) in MakeGridValues() local
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| H A D | IvIao.cpp | 399 for (size_t iOrb = 0; iOrb < CIbOcc.nCols; ++ iOrb) { in PrintOrbitalChargeComposition() local
855 size_t iOrb = 0; in RunIaoAnalysis() local
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| H A D | IvOrbitalFile.cpp | 507 iOrb = 0; in LoadOrbitals() local
596 for (uint iOrb = 0; iOrb < pOrbSet->OrbInfos.size(); ++ iOrb) { in TestOrbitals() local
1742 for (size_t iOrb = 0; iOrb < MoldenData.OrbInfo.size(); ++ iOrb) { in LoadMoldenFile() local
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| H A D | IvDocument.cpp | 651 void FOrbital::UpdateDescFromInfo(size_t iOrb) in UpdateDescFromInfo()
1075 for (size_t iOrb = 0; iOrb < nOrb; ++ iOrb) in MakeOrbitalMoments() local
1080 for (size_t iOrb = 0; iOrb < nOrb; ++ iOrb) { in MakeOrbitalMoments() local
1094 for (size_t iOrb = 0; iOrb < nOrb; ++ iOrb) { in MakeOrbitalMoments() local
1113 for (size_t iOrb = 0; iOrb < nOrb; ++ iOrb) in MakeOrbitalMoments() local
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| /dports/science/jmol/jmol-14.32.7/src/org/jmol/adapter/readers/quantum/ |
| H A D | DgridReader.java | 173 int iOrb = parseIntRange(line, 0, 10); in readMolecularOrbitals() local
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| /dports/science/dftbplus/dftbplus-19.1/prog/dftb+/lib_math/ |
| H A D | angmomentum.F90 | 138 integer :: iSp, iAt, iShell, iOrb, iOrbStart, iOrbEnd, kk local
211 integer :: iAt, iSp, iOrb, iOrbStart, iOrbEnd, kk local
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| /dports/science/iboview/ibo-view.20150427/src/MicroScf/ |
| H A D | CtRhf.cpp | 538 iOrb = pAtoms->nCoreElectrons()/2, in Run() local
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| /dports/science/jdftx/jdftx-1.6.0/jdftx/electronic/ |
| H A D | SpeciesInfo.cpp | 292 for(int iOrb=0; iOrb<orbCount; iOrb+=2) in populationAnalysis() local
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| H A D | SpeciesInfo_atomic.cpp | 259 int iOrb = 0; in atomicOrbitalOffset() local
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| /dports/science/dftbplus/dftbplus-19.1/prog/waveplot/ |
| H A D | molorb.F90 | 397 integer :: ind, i1, i2, i3, iEig, iAtom, iOrb, iM, iSpecies, iL, iCell local
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| /dports/science/dftbplus/dftbplus-19.1/prog/dftb+/lib_timedep/ |
| H A D | linrespcommon.F90 | 572 integer :: ia, iAt, iSp, iSh, iOrb, iOrb1, iOrb2, ii, jj, mu, nu, ss, sindx(2), iSpin local
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| /dports/science/dftbplus/dftbplus-19.1/prog/dftb+/lib_dftbplus/ |
| H A D | mainio.F90 | 2466 integer :: iAt, iSpin, iK, iSp, iSh, iOrb, ii, kk local
4113 integer :: iAt, iSp, iSh, iOrb local
4182 integer :: iAt, iSp, iSh, iOrb local
4253 integer :: iAt, iSp, iSh, iOrb local
4405 integer :: iOrb local
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| H A D | initprogram.F90 | 1040 integer :: ind, ii, jj, kk, iS, iAt, iSp, iSh, iOrb local
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