/usr/include/sc/chemistry/qc/basis/shellrot.h is in libsc-dev 2.3.1-16.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 | //
// shellrot.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen <cljanss@limitpt.com>
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB. If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//
#ifndef _chemistry_qc_basis_shellrot_h
#define _chemistry_qc_basis_shellrot_h
#ifdef __GNUC__
#pragma interface
#endif
#include <math/symmetry/pointgrp.h>
namespace sc {
class Integral;
/** Compute the transformation matrices that maps a set of Cartesian
functions to another set of Cartesian functions in a rotated
coordinate system. */
class ShellRotation {
private:
int n_;
int am_;
double **r;
void done();
public:
/** Initialize the ShellRotation for Cartesian functions, given the
angular momentum, a symmetry operation, and an Integral object. */
void init(int a, SymmetryOperation&, const Ref<Integral>&);
/** Initialize the ShellRotation for solid harmonic functions, given
the angular momentum, a symmetry operation, and an Integral
object. */
void init_pure(int a, SymmetryOperation&, const Ref<Integral>&);
/// Initialize this ShellRotation to hold a n by n transformation.
ShellRotation(int n);
/// Initialize this from another ShellRotation.
ShellRotation(const ShellRotation&);
/// Initialize using init(...) or, if pure is nonzero, init_pure(...).
ShellRotation(int a, SymmetryOperation&, const Ref<Integral>&, int pure =0);
virtual ~ShellRotation();
/// Assign this to another shell rotation.
ShellRotation& operator=(const ShellRotation&);
/// Return the angular momentum.
int am() const { return am_; }
/// Return the number of functions in a shell.
int dim() const { return n_; }
/// Return an element of the transform matrix.
double& operator()(int i, int j) { return r[i][j]; }
/// Return a row of the transform matrix.
double* operator[](int i) { return r[i]; }
/// Returns the result of rot*this.
ShellRotation operate(const ShellRotation&rot) const;
/// Returns the result of rot*this*transpose(rot).
ShellRotation transform(const ShellRotation&rot) const;
/// Return the trace of the transformation.
double trace() const;
/// Print the object to ExEnv::out0().
void print() const;
};
}
#endif
// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
|