Spin-polarized entry. More...
#include <diis.h>
Public Attributes | |
arma::mat | Pa |
Alpha density matrix. | |
arma::mat | Fa |
Alpha Fock matrix. | |
arma::mat | Pb |
Beta density matrix. | |
arma::mat | Fb |
Beta Fock matrix. | |
double | E |
Energy. | |
arma::vec | err |
DIIS error matrix. | |
Spin-polarized entry.