sc::ShellRotation(3) | MPQC | sc::ShellRotation(3) |
sc::ShellRotation - Compute the transformation matrices that maps a set of Cartesian functions to another set of Cartesian functions in a rotated coordinate system.
#include <shellrot.h>
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().
Compute the transformation matrices that maps a set of Cartesian functions to another set of Cartesian functions in a rotated coordinate system.
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Sun Oct 4 2020 | Version 2.3.1 |