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Compute the three tensors needed for Raman Optical Activity. More...

#include <cmath>
#include <cstdio>
#include <cstring>
#include <cstdlib>
#include "psi4/libciomr/libciomr.h"
#include "psi4/libpsio/psio.h"
#include "psi4/libqt/qt.h"
#include "MOInfo.h"
#include "Params.h"
#include "Local.h"
#include "globals.h"
#include <vector>
#include "psi4/psi4-dec.h"
#include "psi4/libmints/matrix.h"
#include "psi4/libmints/vector.h"
#include "psi4/libmints/molecule.h"
#include "psi4/physconst.h"
#include "psi4/liboptions/liboptions.h"
#include "psi4/libparallel/ParallelPrinter.h"


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


#define EXTERN


int levi (int a, int b, int c)
double tensor_mean (SharedMatrix alpha)
double beta_alpha2 (SharedMatrix alpha)
double beta_G2 (SharedMatrix alpha, SharedMatrix G)
double beta_A2 (SharedMatrix alpha, double ***A, double omega)
double raman_linear (double alpha, double beta2)
double depolar_linear (double alpha, double beta2)
double raman_circular (double alpha, double beta2)
double depolar_circular (double alpha, double beta2)
void rs (int nm, int n, double **array, double *e_vals, int matz, double **e_vecs, double toler)
void psi::ccresponse::print_tensor_der (std::shared_ptr< OutFile > myfile, std::vector< SharedMatrix > my_tensor_list)
void psi::ccresponse::scatter (std::shared_ptr< Molecule > molecule, Options &, double step, std::vector< SharedMatrix > dip, std::vector< SharedMatrix > rot, std::vector< SharedMatrix > quad)

Detailed Description

Compute the three tensors needed for Raman Optical Activity.

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

-TDC, August 2009

Macro Definition Documentation

#define EXTERN

Function Documentation

double beta_A2 ( SharedMatrix  alpha,
double ***  A,
double  omega 
double beta_alpha2 ( SharedMatrix  alpha)
double beta_G2 ( SharedMatrix  alpha,
SharedMatrix  G 
double depolar_circular ( double  alpha,
double  beta2 
double depolar_linear ( double  alpha,
double  beta2 
int levi ( int  a,
int  b,
int  c 
double raman_circular ( double  alpha,
double  beta2 
double raman_linear ( double  alpha,
double  beta2 
void rs ( int  nm,
int  n,
double **  array,
double *  e_vals,
int  matz,
double **  e_vecs,
double  toler 
double tensor_mean ( SharedMatrix  alpha)