Searched refs:nAtomicOrbitals (Results 1 – 12 of 12) sorted by relevance
| /dports/science/jdftx/jdftx-1.6.0/jdftx/electronic/ |
| H A D | SpeciesInfo_atomic.cpp | 161 nOrbitalsPerAtom += nAtomicOrbitals(l)*(2*l+1)*nSpinCopies; in setAtomicOrbitals()
164 for(int n=0; n<nAtomicOrbitals(l); n++) in setAtomicOrbitals()
172 assert(int(n) < nAtomicOrbitals(l)); in setAtomicOrbitals()
230 int SpeciesInfo::nAtomicOrbitals() const in nAtomicOrbitals() function in SpeciesInfo
248 int SpeciesInfo::nAtomicOrbitals(int l) const in nAtomicOrbitals() function in SpeciesInfo
257 assert(int(n) < nAtomicOrbitals(l)); in atomicOrbitalOffset()
261 { int nCount_L = nAtomicOrbitals(L); in atomicOrbitalOffset()
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| H A D | SpeciesInfo.h | 140 int nAtomicOrbitals() const; //!< return number of atomic orbitals in this species (all atoms)
142 …int nAtomicOrbitals(int l) const; //!< return number of (pseudo-)principal quantum numbers for ato…
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| H A D | IonInfo.cpp | 487 int IonInfo::nAtomicOrbitals() const in nAtomicOrbitals() function in IonInfo
490 nAtomic += sp->nAtomicOrbitals(); in nAtomicOrbitals()
495 { ColumnBundle psi(nAtomicOrbitals()+extraCols, e->basis[q].nbasis * e->eInfo.spinorLength(), &e->b… in getAtomicOrbitals()
499 iCol += sp->nAtomicOrbitals(); in getAtomicOrbitals()
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| H A D | IonInfo.h | 117 int nAtomicOrbitals() const; //!< Get total number of atomic orbitals
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| H A D | Dump.cpp | 276 eInfo.nStates, eInfo.nBands, iInfo.nAtomicOrbitals(), iInfo.species.size()); in operator ()()
280 int nOrbitalsPerAtom = sp->nAtomicOrbitals() / nAtoms; in operator ()()
284 fprintf(fp, " %d", sp->nAtomicOrbitals(l)); in operator ()()
296 { proj.init(iInfo.nAtomicOrbitals(), eInfo.nBands); in operator ()()
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| H A D | IonicMinimizer.cpp | 199 int spOrbCount = sp.nAtomicOrbitals(); //total number of orbitals for current species in step()
242 if(sp.nAtomicOrbitals()) in step()
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| H A D | DOS.cpp | 48 int nAOl = sp.nAtomicOrbitals(oDesc.l); in setup()
393 nOrbitals += e->iInfo.species[sp]->nAtomicOrbitals(); in dump()
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| H A D | LatticeMinimizer.cpp | 148 int nAtomic = e.iInfo.nAtomicOrbitals(); in step()
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| H A D | ElecVars_LCAO.cpp | 155 int nAtomic = iInfo.nAtomicOrbitals(); in LCAO()
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| H A D | SpeciesInfo.cpp | 312 for(int n=0; n<nAtomicOrbitals(l); n++) in populationAnalysis()
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| H A D | ElecInfo.cpp | 98 …nBands = std::max(nBandsMin+1, e->iInfo.nAtomicOrbitals()); //this estimate is usually on the high… in setup()
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| /dports/science/jdftx/jdftx-1.6.0/jdftx/wannier/ |
| H A D | WannierMinimizer.cpp | 282 …{ psiAtomic[sp].init(e.iInfo.species[sp]->nAtomicOrbitals(), basis.nbasis*nSpinor, &basis, &kpoint… in trialWfns()
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