Psi4
Namespaces | Macros | Functions

Handle the three tensors needed for Raman Optical Activity Scattering. More...

#include <cstdio>
#include <cstring>
#include <cstdlib>
#include "psi4/libciomr/libciomr.h"
#include "psi4/libpsio/psio.h"
#include "psi4/libqt/qt.h"
#include "psi4/physconst.h"
#include "MOInfo.h"
#include "Params.h"
#include "Local.h"
#include "globals.h"

Namespaces

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

Macros

#define EXTERN
 

Functions

std::vector< SharedMatrix > psi::ccresponse::compute_tensor_deriv (std::vector< SharedMatrix > tensor_list, const double disp_size)
 
void psi::ccresponse::scatter2 (void)
 

Detailed Description

Handle the three tensors needed for Raman Optical Activity Scattering.

ROA Scattering requires the following polarizability tensors for displaced geometries: (1) electric-dipole/electric-dipole; (2) electric-dipole/electric-quadrupole; and (3) electric-dipole/magnetic-dipole.

-TDC, August 2009

Macro Definition Documentation

#define EXTERN