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MPQC
3.0.0-alpha
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Compute the transformation matrices that maps a set of Cartesian functions to another set of Cartesian functions in a rotated coordinate system. More...
#include <chemistry/qc/basis/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(). | |
Compute the transformation matrices that maps a set of Cartesian functions to another set of Cartesian functions in a rotated coordinate system.