/usr/include/libbasis/basisset.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.
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\ingroup BASIS
\brief Enter brief description of file here
*/
#ifndef _psi_src_lib_libbasis_basisset_h_
#define _psi_src_lib_libbasis_basisset_h_
#include <psitypes.h>
#include "shell.h"
namespace psi {
class BasisSet {
int num_prims_;
int num_shells_;
int num_ao_;
int num_bf_;
int max_am_;
bool puream_;
GaussianShell** shells_;
int *shell_fbf_;
int *shell_fao_;
int *shell_center_;
// Cartesian coordinates of basis function centers
PSI_FLOAT** coords_;
int ncenters_;
void init_shells();
/// Throw std::runtime_error if index out of bounds
void check_shell_index(int si) const;
// No default constructor
BasisSet();
// No assignment
BasisSet& operator=(const BasisSet&);
public:
BasisSet(int chkptfile);
BasisSet(const BasisSet&);
~BasisSet();
/// Print out the basis set
void print(char* id, FILE* outfile) const;
int num_prims() const;
int num_shells() const;
int num_ao() const;
int num_bf() const;
int max_am() const;
/// Return si'th gaussian shell
GaussianShell& shell(int si) const;
/// Return index of the first basis function from si'th shell
int first_bf(int si) const;
/// Return index of the first Cartesian Gaussian function from si'th shell
int first_ao(int si) const;
/// Return index of the center on which si'th shell is centered
int center(int si) const;
/// Set the coordinate of center ci to O
void set_center(int ci, PSI_FLOAT[3]);
/// Get i-th coordinate of center ci
PSI_FLOAT get_center(int ci, int i);
};
} // end of namespace psi
#endif
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