Searched refs:minLUMO (Results 1 – 1 of 1) sorted by relevance
| /dports/science/jdftx/jdftx-1.6.0/jdftx/electronic/ |
| H A D | DumpExcitationsMoments.cpp | 48 double maxHOMO=-DBL_MAX, minLUMO=DBL_MAX; // maximum (minimum) of all HOMOs (LUMOs) in all qnums 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()
171 …MO: %.5f LUMO: %.5f \n", eigsQP.size() ? "discontinuity-corrected QP" : "KS", maxHOMO, minLUMO); in dumpExcitations()
173 …fprintf(fp, "Indirect gap: %.5e (from (%i, %i) to (%i, %i))\n\n", minLUMO-maxHOMO, maxHOMOq, maxHO… in dumpExcitations()
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