sc::shellrotation(3)
NAME
sc::ShellRotation - Compute the transformation matrices that maps a set
of Cartesian functions to another set of Cartesian functions in a
rotated coordinate system.
SYNOPSIS
#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(...). ShellRotation & operator= (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.
Member Function Documentation
- void sc::ShellRotation::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 sc::ShellRotation::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.
Author
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