ERKALE
ERKALE - DFT from Hel
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uscf_t Struct Reference

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.
 

Detailed Description

Unrestricted solver info.


The documentation for this struct was generated from the following file: