ERKALE
ERKALE - DFT from Hel
 All Classes Functions Variables Friends Pages
Public Attributes | List of all members
rscf_t Struct Reference

Restricted solver info. More...

#include <scf.h>

Public Attributes

arma::mat C
 Orbitals.
 
arma::vec E
 Orbital energies.
 
arma::mat H
 Fock operator.
 
arma::mat P
 Density matrix.
 
arma::mat J
 Coulomb operator.
 
arma::mat K
 Exchange operator.
 
arma::mat XC
 KS-XC matrix.
 
arma::cx_mat cC
 Complex orbitals (for SIC)
 
arma::mat P_im
 Imaginary part of complex-CMO density matrix (for complex exchange contribution)
 
arma::mat K_im
 Imaginary exchange.
 
energy_t en
 Energy information.
 

Detailed Description

Restricted solver info.


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