MPQC 2.3.1
shellrot.h
1//
2// shellrot.h
3//
4// Copyright (C) 1996 Limit Point Systems, Inc.
5//
6// Author: Curtis Janssen <cljanss@limitpt.com>
7// Maintainer: LPS
8//
9// This file is part of the SC Toolkit.
10//
11// The SC Toolkit is free software; you can redistribute it and/or modify
12// it under the terms of the GNU Library General Public License as published by
13// the Free Software Foundation; either version 2, or (at your option)
14// any later version.
15//
16// The SC Toolkit is distributed in the hope that it will be useful,
17// but WITHOUT ANY WARRANTY; without even the implied warranty of
18// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
19// GNU Library General Public License for more details.
20//
21// You should have received a copy of the GNU Library General Public License
22// along with the SC Toolkit; see the file COPYING.LIB. If not, write to
23// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
24//
25// The U.S. Government is granted a limited license as per AL 91-7.
26//
27
28#ifndef _chemistry_qc_basis_shellrot_h
29#define _chemistry_qc_basis_shellrot_h
30
31#ifdef __GNUC__
32#pragma interface
33#endif
34
35#include <math/symmetry/pointgrp.h>
36
37namespace sc {
38
39class Integral;
44 private:
45 int n_;
46 int am_;
47 double **r;
48
49 void done();
50
51 public:
54 void init(int a, SymmetryOperation&, const Ref<Integral>&);
59
65 ShellRotation(int a, SymmetryOperation&, const Ref<Integral>&, int pure =0);
66 virtual ~ShellRotation();
67
70
72 int am() const { return am_; }
74 int dim() const { return n_; }
75
77 double& operator()(int i, int j) { return r[i][j]; }
79 double* operator[](int i) { return r[i]; }
80
85
87 double trace() const;
88
90 void print() const;
91};
92
93}
94
95#endif
96
97// Local Variables:
98// mode: c++
99// c-file-style: "ETS"
100// End:
The Integral abstract class acts as a factory to provide objects that compute one and two electron in...
Definition integral.h:58
A template class that maintains references counts.
Definition ref.h:332
double * operator[](int i)
Return a row of the transform matrix.
Definition shellrot.h:79
void init(int a, SymmetryOperation &, const Ref< Integral > &)
Initialize the ShellRotation for Cartesian functions, given the angular momentum, a symmetry operatio...
ShellRotation(int a, SymmetryOperation &, const Ref< Integral > &, int pure=0)
Initialize using init(...) or, if pure is nonzero, init_pure(...).
int am() const
Return the angular momentum.
Definition shellrot.h:72
ShellRotation(int n)
Initialize this ShellRotation to hold a n by n transformation.
int dim() const
Return the number of functions in a shell.
Definition shellrot.h:74
ShellRotation(const ShellRotation &)
Initialize this from another ShellRotation.
void init_pure(int a, SymmetryOperation &, const Ref< Integral > &)
Initialize the ShellRotation for solid harmonic functions, given the angular momentum,...
double trace() const
Return the trace of the transformation.
ShellRotation & operator=(const ShellRotation &)
Assign this to another shell rotation.
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.
ShellRotation transform(const ShellRotation &rot) const
Returns the result of rot*this*transpose(rot).
void print() const
Print the object to ExEnv::out0().
The SymmetryOperation class provides a 3 by 3 matrix representation of a symmetry operation,...
Definition pointgrp.h:70

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