/usr/include/libmints/symmetry.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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 | #ifndef _psi_src_lib_libmints_symmetry_h_
#define _psi_src_lib_libmints_symmetry_h_
/*!
\file libmints/symmetry.h
\ingroup MINTS
*/
#include <cstdio>
#include <libchkpt/chkpt.hpp>
#include <libmints/ref.h>
#include <libmints/molecule.h>
namespace psi {
/// Not used. Use at your own risk.
class Symmetry
{
int nirreps_; // number of irreps
int max_stabilizer_index_; // maximum stabilizer index
int nunique_atoms_; // number of symmetry unique atoms
int nunique_shells_; // number of symmetry unique shells
int nso_; // number of SO's
int *atom_position_; // symmetry positions/stabilizers of atoms
int **ict_; // transformation properties of nuclei under symmetry operations
int *unique_atom_2_atom_; // unique atom number to full atom number mapping
int *unique_shell_2_shell_; // unique shell number to full shell number mapping array
int *sopi_; // number of SO per irrep
int *sym_operation_; // mapping array between "canonical" and symmetry.h-defined ordering
int *so2symblk_; // SO number to symmetry block mapping array
char *symlabel_; // symmetry label
char **irr_labels_; // labels of irreps
int **trans_vec_; // a matrix of nshell*nirreps integers that contains symmetry information
int nshells_; // number of shells
public:
Symmetry(Ref<psi::Chkpt> &chkpt);
Symmetry(const Symmetry&);
~Symmetry();
int nirreps() const { return nirreps_; }
int max_stabilizer_index() const { return max_stabilizer_index_; }
int nunique_atoms() const { return nunique_atoms_; }
int nunique_shells() const { return nunique_shells_; }
int nso() const { return nso_; }
int atom_position(int i) const { return atom_position_[i]; }
int ict(int i, int j) const { return ict_[i][j]; }
int unique_atom_2_atom(int i) const { return unique_atom_2_atom_[i]; }
int unique_shell_2_shell(int i) const { return unique_shell_2_shell_[i]; }
int sopi(int i) const { return sopi_[i]; }
int sym_operation(int i) const { return sym_operation_[i]; }
int so2symblk(int i) const { return so2symblk_[i]; }
char* symlabel() const { return symlabel_; }
char* irr_label(int i) const { return irr_labels_[i]; }
int trans_vec(int i, int j) const { return trans_vec_[i][j]; }
int nshells() const { return nshells_; }
};
}
#endif // _basis_symmetry_h_
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