ERKALE
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diis_pol_entry_t Struct Reference

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.
 

Detailed Description

Spin-polarized entry.


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