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Searched refs:posShell (Results 1 – 18 of 18) sorted by relevance

/dports/science/dftbplus/dftbplus-19.1/prog/dftb+/lib_dftb/
H A Delecconstraints.F9059 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 …]
H A Demfields.F90112 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
H A Ddftbplusu.F90115 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 …]
H A Donscorrection.F9087 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) =&
H A Dshift.F90172 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
H A Dsccinit.F9075 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
H A Dcharges.F90153 iStart = orb%posShell(iSh,iSp)
154 iEnd = orb%posShell(iSh+1,iSp) - 1
H A Dspinorbit.F90339 iOrbStart = orb%posShell(iShell, iSpecies)
340 iOrbEnd = orb%posShell(iShell + 1, iSpecies) - 1
H A Dpopulations.F90446 & + sum(qq(orb%posShell(iSh, iSp) : orb%posShell(iSh + 1, iSp) - 1, iAt, 1:nSpin),&
H A Dscc.F901644 iStart = orb%posShell(iSh,iSp)
1645 iEnd = orb%posShell(iSh+1,iSp)-1
/dports/science/dftbplus/dftbplus-19.1/prog/dftb+/lib_math/
H A Dangmomentum.F90107 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
/dports/science/dftbplus/dftbplus-19.1/prog/setupgeom/
H A Dinputconversion.F90123 nOrb = nAtom * (orb%posShell(iSh + 1, iSp) - orb%posShell(iSh, iSp))
128 do jj = orb%posShell(iSh, iSp), orb%posShell(iSh + 1, iSp) - 1
/dports/science/dftbplus/dftbplus-19.1/prog/dftb+/lib_dftbplus/
H A Dinputconversion.F90150 nOrb = nAtom * (orb%posShell(iSh + 1, iSp) - orb%posShell(iSh, iSp))
155 do jj = orb%posShell(iSh, iSp), orb%posShell(iSh + 1, iSp) - 1
H A Dmainio.F902578 & 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 …]
H A Dinitprogram.F902289 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
H A Dparser.F901306 allocate(slako%orb%posShell(slako%orb%mShell+1, geo%nSpecies))
1314 slako%orb%posShell(iSh1, iSp1) = ind
1320 slako%orb%posShell(iSh1, iSp1) = ind
/dports/science/dftbplus/dftbplus-19.1/prog/dftb+/lib_type/
H A Dorbitals.F9040 integer, allocatable :: posShell(:,:) component
/dports/science/dftbplus/dftbplus-19.1/prog/dftb+/lib_timedep/
H A Dlinrespcommon.F90624 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