GSP
Quick Navigator

Search Site

Unix VPS
A - Starter
B - Basic
C - Preferred
D - Commercial
MPS - Dedicated
Previous VPSs
* Sign Up! *

Support
Contact Us
Online Help
Handbooks
Domain Status
Man Pages

FAQ
Virtual Servers
Pricing
Billing
Technical

Network
Facilities
Connectivity
Topology Map

Miscellaneous
Server Agreement
Year 2038
Credits
 

USA Flag

 

 

Man Pages
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.

Generated automatically by Doxygen for MPQC from the source code.
Tue Jun 7 2022 Version 2.3.1

Search for    or go to Top of page |  Section 3 |  Main Index

Powered by GSP Visit the GSP FreeBSD Man Page Interface.
Output converted with ManDoc.