Psi4
Namespaces | Macros
tpdm.cc File Reference

Compute the two-particle density matrix (TPDM) More...

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

Namespaces

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

Macros

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

Detailed Description

Compute the two-particle density matrix (TPDM)

C. David Sherrill

Macro Definition Documentation

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