/usr/include/libbasis/rotation.h is in libpsi3-dev 3.4.0-6+b1.
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 | /*! \file
\ingroup BASIS
\brief Enter brief description of file here
*/
#ifndef _psi_src_lib_libbasis_rotation_h_
#define _psi_src_lib_libbasis_rotation_h_
#include "basisset.h"
#include "gnorm.h"
#include "combinate.h"
namespace psi {
class RotationOp {
BasisSet* bs_;
GaussianNormalization gnorm_;
StatCombData scdata_;
int maxam_; // maximum angular momentum this RotationOp can handle
PSI_FLOAT*** Rl_; // Transformation matrices for cartesian shells of each angular momentum
void check_am(int l) const;
void init_Rl(PSI_FLOAT** R);
// no default constructor
RotationOp();
// no copy constructor
RotationOp(const RotationOp&);
// no assignment operator
RotationOp& operator=(const RotationOp&);
public:
RotationOp(BasisSet* bs);
~RotationOp();
/// Returns the full transformation matrix for the current cartesian Gaussian basis
PSI_FLOAT** full_rotation_mat(PSI_FLOAT** R);
/// Return the transformation matrix for a shell of a given angular momentum
PSI_FLOAT** rotation_mat(PSI_FLOAT** R, int l);
};
} // end of namespace psi
#endif
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