/usr/include/libbasis/shell.h is in libpsi3-dev 3.4.0-6build2.
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_shell_h_
#define _psi_src_lib_libbasis_shell_h_
#include <psitypes.h>
namespace psi {
class BasisSet;
class GaussianShell {
friend class BasisSet;
PSI_FLOAT O_[3];
PSI_FLOAT *exps_;
PSI_FLOAT **ccoeffs_; // contractions in columns
int *am_;
int max_am_;
int min_am_;
int num_bf_;
int num_ao_;
int num_prims_;
int num_contr_;
bool puream_;
void check_contraction_index_(int ci) const;
void check_primitive_index_(int pi) const;
// no default constructor
GaussianShell();
// no assignment operator
GaussianShell& operator=(const GaussianShell&);
/// Set the origin
void set_origin(PSI_FLOAT[3]);
public:
GaussianShell(int nprims, int ncontr, int *am, bool puream, PSI_FLOAT *exps, PSI_FLOAT **ccoeffs, PSI_FLOAT origin[3]);
GaussianShell(const GaussianShell&);
~GaussianShell();
/// Print out GaussianShell
void print(int id, FILE* outfile) const;
/// Return the number of Cartesian Gaussians in this shell
int num_ao() const { return num_ao_; };
/// Return the number of basis functions in this shell
int num_bf() const { return num_bf_; };
/// Return the number of primitive Gaussians in this shell
int num_prims() const { return num_prims_; };
/** Return the angular momentum of contractions (throw an exception if contractions of several
angular momenta are in this shell) */
int am() const;
/// Return the angular momentum of ci'th contraction
int am(int ci) const;
/// Return the maximum angular momentum of any contraction in this shell
int max_am() const;
/// Return the minimum angular momentum of any contraction in this shell
int min_am() const;
/// Use spherical harmonics Gaussians?
bool puream() const { return puream_; };
/// Return i'th Cartesian coordinate of the origin
PSI_FLOAT origin(int i) const { return O_[i]; };
/// Return orbital exponent of i'th primitive
PSI_FLOAT exp(int pi) const;
/// Return coefficient of pi'th primitive in ci'th contraction
PSI_FLOAT cc(int ci, int pi) const;
};
} // end of namespace psi
#endif
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