/dports/science/dftbplus/dftbplus-19.1/prog/dftb+/lib_dftb/ |
H A D | elecconstraints.F90 | 59 do iOrb = orb%posShell(conSh,species(conAt)), orb%posShell(conSh+1,species(conAt))-1 116 do iOrb = orb%posShell(conSh,species(conAt)),orb%posShell(conSh+1,species(conAt))-1 176 speciesL(orb%posShell(conSh,iSp):orb%posShell(conSh+1,iSp)-1,orb%posShell(conSh,iSp): & 178 speciesL(orb%posShell(conSh,iSp):orb%posShell(conSh+1,iSp)-1,orb%posShell(conSh,iSp): & 180 speciesL(orb%posShell(conSh,iSp):orb%posShell(conSh+1,iSp)-1,orb%posShell(conSh,iSp): & 275 speciesL(orb%posShell(conSh,iSp):orb%posShell(conSh+1,iSp)-1,orb%posShell(conSh,iSp): & 277 speciesL(orb%posShell(conSh,iSp):orb%posShell(conSh+1,iSp)-1,orb%posShell(conSh,iSp): & 279 speciesL(orb%posShell(conSh,iSp):orb%posShell(conSh+1,iSp)-1,orb%posShell(conSh,iSp): & 388 speciesL(orb%posShell(conSh,iSp):orb%posShell(conSh+1,iSp)-1,orb%posShell(conSh,iSp): & 390 speciesL(orb%posShell(conSh,iSp):orb%posShell(conSh+1,iSp)-1,orb%posShell(conSh,iSp): & [all …]
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H A D | emfields.F90 | 112 do iOrb = orb%posShell(iSh,iSp),orb%posShell(iSh+1,iSp)-1 123 do iOrb = orb%posShell(iSh,iSp),orb%posShell(iSh+1,iSp)-1 144 speciesL(orb%posShell(jj,ii):orb%posShell(jj+1,ii)-1, & 145 & orb%posShell(jj,ii):orb%posShell(jj+1,ii)-1,1,ii) & 147 speciesL(orb%posShell(jj,ii):orb%posShell(jj+1,ii)-1, & 148 & orb%posShell(jj,ii):orb%posShell(jj+1,ii)-1,2,ii) & 150 speciesL(orb%posShell(jj,ii):orb%posShell(jj+1,ii)-1, & 151 & orb%posShell(jj,ii):orb%posShell(jj+1,ii)-1,3,ii) & 160 iStart = orb%posShell(jj,iSp) 161 iEnd = orb%posShell(jj+1,iSp)-1
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H A D | dftbplusu.F90 | 115 iStart1 = orb%posShell(iUJ(jj,ii,iSpecies),iSpecies) 116 iEnd1 = orb%posShell(iUJ(jj,ii,iSpecies)+1,iSpecies)-1 130 iStart1 = orb%posShell(iUJ(jj,ii,iSpecies),iSpecies) 131 iEnd1 = orb%posShell(iUJ(jj,ii,iSpecies)+1,iSpecies)-1 133 iStart2 = orb%posShell(iUJ(ik,ii,iSpecies),iSpecies) 222 iStart1 = orb%posShell(iUJ(jj,ii,iSpecies),iSpecies) 237 iStart1 = orb%posShell(iUJ(jj,ii,iSpecies),iSpecies) 332 iStart1 = orb%posShell(iUJ(jj,ii,iSpecies),iSpecies) 385 iStart1 = orb%posShell(iUJ(jj,ii,iSpecies),iSpecies) 460 iStart = orb%posShell(iUJ(jj,ii,iSp),iSp) [all …]
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H A D | onscorrection.F90 | 87 do iOrb = orb%posShell(iSh, iSp), orb%posShell(iSh + 1, iSp) - 1 91 do iOrb = orb%posShell(iSh, iSp), orb%posShell(iSh + 1, iSp) - 1 158 blockME(orb%posShell(jSh, iSp) : orb%posShell(jSh + 1, iSp) - 1,& 159 & orb%posShell(iSh, iSp) : orb%posShell(iSh + 1, iSp) - 1, ud) =&
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H A D | shift.F90 | 172 tmpH(orb%posShell(iSh2,iSp2):orb%posShell(iSh2+1,iSp2)-1, & 173 & orb%posShell(iSh1,iSp1):orb%posShell(iSh1+1,iSp1)-1) = & 334 do iOrb = orb%posShell(iSh,iSp),orb%posShell(iSh+1,iSp)-1
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H A D | sccinit.F90 | 75 iShL = orb%posShell(iSh1, iSp) 76 iShR = orb%posShell(iSh1+1, iSp) - 1 126 iSh1l = orb%posShell(iSh1, iSp1) 127 iSh1r = orb%posShell(iSh1+1, iSp1) - 1 167 iSh1l = orb%posShell(iSh1, iSp1) 168 iSh1r = orb%posShell(iSh1+1, iSp1) - 1
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H A D | charges.F90 | 153 iStart = orb%posShell(iSh,iSp) 154 iEnd = orb%posShell(iSh+1,iSp) - 1
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H A D | spinorbit.F90 | 339 iOrbStart = orb%posShell(iShell, iSpecies) 340 iOrbEnd = orb%posShell(iShell + 1, iSpecies) - 1
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H A D | populations.F90 | 446 & + sum(qq(orb%posShell(iSh, iSp) : orb%posShell(iSh + 1, iSp) - 1, iAt, 1:nSpin),&
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H A D | scc.F90 | 1644 iStart = orb%posShell(iSh,iSp) 1645 iEnd = orb%posShell(iSh+1,iSp)-1
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/dports/science/dftbplus/dftbplus-19.1/prog/dftb+/lib_math/ |
H A D | angmomentum.F90 | 107 iOrbStart = orb%posShell(iShell, iSpecies) 108 iOrbEnd = orb%posShell(iShell + 1, iSpecies) - 1 181 iOrbStart = orb%posShell(iShell, iSp) 182 iOrbEnd = orb%posShell(iShell + 1, iSp) - 1 238 iOrbStart = orb%posShell(iOrb, iSp) 239 iOrbEnd = orb%posShell(iOrb + 1, iSp) - 1 338 iOrbStart = orb%posShell(iShell, iSpecies) 339 iOrbEnd = orb%posShell(iShell + 1, iSpecies) - 1
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/dports/science/dftbplus/dftbplus-19.1/prog/setupgeom/ |
H A D | inputconversion.F90 | 123 nOrb = nAtom * (orb%posShell(iSh + 1, iSp) - orb%posShell(iSh, iSp)) 128 do jj = orb%posShell(iSh, iSp), orb%posShell(iSh + 1, iSp) - 1
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/dports/science/dftbplus/dftbplus-19.1/prog/dftb+/lib_dftbplus/ |
H A D | inputconversion.F90 | 150 nOrb = nAtom * (orb%posShell(iSh + 1, iSp) - orb%posShell(iSh, iSp)) 155 do jj = orb%posShell(iSh, iSp), orb%posShell(iSh + 1, iSp) - 1
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H A D | mainio.F90 | 2578 & sum(qOutput(orb%posShell(iSh,iSp):orb%posShell(iSh+1, iSp) - 1, iAt, iSpin)) 2633 & :orb%posShell(iSh + 1, iSp) - 1, iAt, 2:4), dim=1)**2)),& 2634 & -gfac * 0.25_dp * sum(qOutput(orb%posShell(iSh, iSp)& 2635 & :orb%posShell(iSh + 1, iSp) - 1, iAt, 2:4), dim=1) 2662 & + sum(0.5_dp * qOutput(orb%posShell(iSh, iSp)& 2663 & :orb%posShell(iSh + 1, iSp) - 1, iAt, 2:4), dim=1))**2)),& 2665 & -gfac * 0.25_dp * sum(qOutput(orb%posShell(iSh, iSp)& 2666 & :orb%posShell(iSh + 1, iSp) - 1, iAt, 2:4), dim=1) 2668 & -gfac * 0.25_dp * sum(qOutput(orb%posShell(iSh, iSp)& 2669 & :orb%posShell(iSh + 1, iSp) - 1, iAt, 2:4), dim=1) [all …]
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H A D | initprogram.F90 | 2289 qShell0(iSh,iAt) = sum(q0(orb%posShell(iSh,iSp):orb%posShell(iSh+1,iSp)-1,iAt,1)) 2374 iStart = orb%posShell(iSh,iSp) 2375 iEnd = orb%posShell(iSh+1,iSp)-1 2588 & orb%iShellOrb(iOrb,iSp), iOrb-orb%posShell(orb%iShellOrb(iOrb,iSp),iSp)& 2601 nOrbRegion = nAtomRegion * (orb%posShell(iSh + 1, iSp) - orb%posShell(iSh, iSp)) 2607 do jj = orb%posShell(iSh, iSp), orb%posShell(iSh + 1, iSp) - 1
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H A D | parser.F90 | 1306 allocate(slako%orb%posShell(slako%orb%mShell+1, geo%nSpecies)) 1314 slako%orb%posShell(iSh1, iSp1) = ind 1320 slako%orb%posShell(iSh1, iSp1) = ind
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/dports/science/dftbplus/dftbplus-19.1/prog/dftb+/lib_type/ |
H A D | orbitals.F90 | 40 integer, allocatable :: posShell(:,:) component
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/dports/science/dftbplus/dftbplus-19.1/prog/dftb+/lib_timedep/ |
H A D | linrespcommon.F90 | 624 do iOrb = orb%posShell(iSh, iSp), orb%posShell(iSh + 1, iSp) - 1 628 do iOrb = orb%posShell(iSh, iSp), orb%posShell(iSh + 1, iSp) - 1
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