Psi4
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ccdensity/kinetic.cc File Reference

Computes the kinetic energy and the virial ratio for CC wave functions. More...

#include <cstdio>
#include <cstdlib>
#include "psi4/libciomr/libciomr.h"
#include "psi4/libiwl/iwl.h"
#include "psi4/libdpd/dpd.h"
#include "psi4/libqt/qt.h"
#include "psi4/libmints/wavefunction.h"
#include "psi4/libmints/matrix.h"
#include "psi4/psifiles.h"
#include "MOInfo.h"
#include "Params.h"
#include "Frozen.h"
#include "globals.h"

Namespaces

 psi
 Rotate a set of vectors around an arbitrary axis Vectors are rows of input matrix.
 
 psi::ccdensity
 

Macros

#define EXTERN
 
#define IOFF_MAX   32641
 
#define INDEX(i, j)   ((i>j) ? (ioff[(i)]+(j)) : (ioff[(j)]+(i)))
 

Functions

void psi::ccdensity::kinetic (std::shared_ptr< Wavefunction > wfn)
 

Detailed Description

Computes the kinetic energy and the virial ratio for CC wave functions.

Macro Definition Documentation

#define EXTERN
#define INDEX (   i,
 
)    ((i>j) ? (ioff[(i)]+(j)) : (ioff[(j)]+(i)))
#define IOFF_MAX   32641