small bug in index of coefficient of CIS eigenvector
small bug in index of coefficient of CIS eigenvector. This bug had not changed results because the wrong argument was not used.
Index: zindo/ZindoS.cpp =================================================================== --- zindo/ZindoS.cpp (revision 1600) +++ zindo/ZindoS.cpp (working copy) @@ -2003,7 +2003,7 @@ // single excitation from I-th (occupied)MO to A-th (virtual)MO int moI = this->GetActiveOccIndex(*this->molecule, l); int moA = this->GetActiveVirIndex(*this->molecule, l); - CISEigenVectorCoefficient cisEigenVectorCoefficient = {cisEigenVector[l], moI, moA, k}; + CISEigenVectorCoefficient cisEigenVectorCoefficient = {cisEigenVector[l], moI, moA, l}; cisEigenVectorCoefficients->push_back(cisEigenVectorCoefficient); } sort(cisEigenVectorCoefficients->begin(),
fixed at r1602
small bug in index of coefficient of CIS eigenvector. This bug had not changed results because the wrong argument was not used.