Searched refs:minLUMOq (Results 1 – 1 of 1) sorted by relevance
| /dports/science/jdftx/jdftx-1.6.0/jdftx/electronic/ |
| H A D | DumpExcitationsMoments.cpp | 49 int maxHOMOq=0, minLUMOq=0, maxHOMOn=0, minLUMOn=0; //Indices and energies for the indirect gap in dumpExcitations() local
94 if(eigs[q][HOMO+1] < minLUMO) { minLUMOq = q; minLUMOn = HOMO+1; minLUMO = eigs[q][HOMO+1]; } in dumpExcitations()
134 if(j_minLUMO < minLUMO) { minLUMOq=j_minLUMOq; minLUMOn=j_minLUMOn; minLUMO=j_minLUMO; } in dumpExcitations()
151 msgInt.push_back(minLUMOq); msgInt.push_back(minLUMOn); msgDbl.push_back(minLUMO); in dumpExcitations()
173 …p: %.5e (from (%i, %i) to (%i, %i))\n\n", minLUMO-maxHOMO, maxHOMOq, maxHOMOn, minLUMOq, minLUMOn); in dumpExcitations()
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