Searched refs:FCIenergy (Results 1 – 1 of 1) sorted by relevance
872 double FCIenergy = getEconst(); in Fill2RDM() local881 …FCIenergy += 0.5 * two_rdm[ orb1 + L * ( orb2 + L * ( orb3 + L * orb4 ) ) ] * getERI( orb1 , orb3 … in Fill2RDM()884 … FCIenergy += ( getGmat( orb1 , orb2 ) + 0.5 * tempvar ) * tempvar2 / ( Nel_up + Nel_down - 1.0); in Fill2RDM()891 if ( FCIverbose > 0 ){ cout << "FCI::Fill2RDM : Energy (Ham * 2-RDM) = " << FCIenergy << endl; } in Fill2RDM()892 return FCIenergy; in Fill2RDM()1943 const double FCIenergy = whichpointers[1][0] + getEconst(); in GSDavidson() local1945 …if ( FCIverbose > 0 ){ cout << "FCI::GSDavidson : Converged ground state energy = " << FCIenergy <… in GSDavidson()1947 return FCIenergy; in GSDavidson()