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mitrush_iter.cc File Reference

Mitrushenkov iterative scheme for RAS CI's. More...

#include <cstdlib>
#include <cstdio>
#include <cmath>
#include "psi4/libciomr/libciomr.h"
#include "psi4/libqt/qt.h"
#include "psi4/libmints/vector.h"
#include "psi4/detci/structs.h"
#include "psi4/detci/civect.h"
#include "psi4/detci/ci_tol.h"
#include "psi4/detci/ciwave.h"

Namespaces

 psi
 This is all defined in python.cc initialize.
 
 psi::detci
 

Macros

#define MITRUSH_E_DIFF_MIN   5.0E-6
 

Functions

void psi::detci::xeaxmy (double *x, double *y, double a, int size)
 
void psi::detci::xeaxpby (double *x, double *y, double a, double b, int size)
 
void psi::detci::xexy (double *x, double *y, int size)
 
void psi::detci::buf_ols_denom (double *a, double *hd, double E, int len)
 
void psi::detci::buf_ols_updt (double *a, double *c, double *norm, double *ovrlap, double *c1norm, int len)
 
double psi::detci::buf_xy1 (double *c, double *hd, double E, int len)
 

Detailed Description

Mitrushenkov iterative scheme for RAS CI's.

C. David Sherrill Center for Computational Quantum Chemistry 19 June 1995

Matt L. Leininger Center for Computational Quantum Chemistry 18 February 1998

Last updated 2/18/98 Added civect class calls and worked out numerous bugs

Macro Definition Documentation

#define MITRUSH_E_DIFF_MIN   5.0E-6