MPQC  2.3.1
Public Member Functions | List of all members
sc::ShellRotation Class Reference

Compute the transformation matrices that maps a set of Cartesian functions to another set of Cartesian functions in a rotated coordinate system. More...

#include <shellrot.h>

Public Member Functions

void init (int a, SymmetryOperation &, const Ref< Integral > &)
 Initialize the ShellRotation for Cartesian functions, given the angular momentum, a symmetry operation, and an Integral object.
 
void init_pure (int a, SymmetryOperation &, const Ref< Integral > &)
 Initialize the ShellRotation for solid harmonic functions, given the angular momentum, a symmetry operation, and an Integral object.
 
 ShellRotation (int n)
 Initialize this ShellRotation to hold a n by n transformation.
 
 ShellRotation (const ShellRotation &)
 Initialize this from another ShellRotation.
 
 ShellRotation (int a, SymmetryOperation &, const Ref< Integral > &, int pure=0)
 Initialize using init(...) or, if pure is nonzero, init_pure(...).
 
ShellRotationoperator= (const ShellRotation &)
 Assign this to another shell rotation.
 
int am () const
 Return the angular momentum.
 
int dim () const
 Return the number of functions in a shell.
 
double & operator() (int i, int j)
 Return an element of the transform matrix.
 
double * operator[] (int i)
 Return a row of the transform matrix.
 
ShellRotation operate (const ShellRotation &rot) const
 Returns the result of rot*this.
 
ShellRotation transform (const ShellRotation &rot) const
 Returns the result of rot*this*transpose(rot).
 
double trace () const
 Return the trace of the transformation.
 
void print () const
 Print the object to ExEnv::out0().
 

Detailed Description

Compute the transformation matrices that maps a set of Cartesian functions to another set of Cartesian functions in a rotated coordinate system.


The documentation for this class was generated from the following file:

Generated at Sun Jan 26 2020 23:33:09 for MPQC 2.3.1 using the documentation package Doxygen 1.8.16.