Unrestricted solver info. More...
#include <scf.h>
Public Attributes | |
arma::mat | Ca |
Orbitals. | |
arma::mat | Cb |
arma::vec | Ea |
Orbital energies. | |
arma::vec | Eb |
arma::mat | Ha |
Fock operators. | |
arma::mat | Hb |
arma::mat | P |
Density matrices. | |
arma::mat | Pa |
arma::mat | Pb |
arma::mat | J |
Coulomb operator. | |
arma::mat | Ka |
Exchange operators. | |
arma::mat | Kb |
arma::mat | XCa |
KS-XC matrix. | |
arma::mat | XCb |
arma::mat | Ka_im |
Imaginary exchange. | |
arma::mat | Kb_im |
arma::cx_mat | cCa |
Complex orbitals (for SIC) | |
arma::cx_mat | cCb |
arma::mat | Pa_im |
Imaginary part of complex-CMO density matrix (for complex exchange contribution) | |
arma::mat | Pb_im |
energy_t | en |
Energy information. | |
Unrestricted solver info.