28 #ifndef _chemistry_qc_basis_shellrot_h
29 #define _chemistry_qc_basis_shellrot_h
35 #include <math/symmetry/pointgrp.h>
72 int am()
const {
return am_; }
74 int dim()
const {
return n_; }
void init_pure(int a, SymmetryOperation &, const Ref< Integral > &)
Initialize the ShellRotation for solid harmonic functions, given the angular momentum,...
The SymmetryOperation class provides a 3 by 3 matrix representation of a symmetry operation,...
Definition: pointgrp.h:70
double * operator[](int i)
Return a row of the transform matrix.
Definition: shellrot.h:79
Compute the transformation matrices that maps a set of Cartesian functions to another set of Cartesia...
Definition: shellrot.h:43
int dim() const
Return the number of functions in a shell.
Definition: shellrot.h:74
ShellRotation transform(const ShellRotation &rot) const
Returns the result of rot*this*transpose(rot).
ShellRotation & operator=(const ShellRotation &)
Assign this to another shell rotation.
ShellRotation(int n)
Initialize this ShellRotation to hold a n by n transformation.
double trace() const
Return the trace of the transformation.
int am() const
Return the angular momentum.
Definition: shellrot.h:72
double & operator()(int i, int j)
Return an element of the transform matrix.
Definition: shellrot.h:77
ShellRotation operate(const ShellRotation &rot) const
Returns the result of rot*this.
void print() const
Print the object to ExEnv::out0().
void init(int a, SymmetryOperation &, const Ref< Integral > &)
Initialize the ShellRotation for Cartesian functions, given the angular momentum, a symmetry operatio...
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