Psi4
Classes | Namespaces | Macros | Typedefs | Enumerations | Variables
libmints/molecule.h File Reference
#include <vector>
#include <string>
#include <cstdio>
#include <map>
#include <memory>
#include "psi4/pybind11.h"
#include "typedefs.h"
#include "coordentry.h"

Go to the source code of this file.

Classes

class  psi::Molecule
 Molecule information class. More...
 

Namespaces

 psi
 Rotate a set of vectors around an arbitrary axis Vectors are rows of input matrix.
 

Macros

#define LINEAR_A_TOL   1.0E-2
 
#define DEFAULT_SYM_TOL   1.0E-8
 
#define FULL_PG_TOL   1.0e-8
 

Typedefs

typedef std::shared_ptr< Molecule > psi::SharedMolecule
 

Enumerations

enum  psi::RotorType {
  psi::RT_ASYMMETRIC_TOP, psi::RT_SYMMETRIC_TOP, psi::RT_SPHERICAL_TOP, psi::RT_LINEAR,
  psi::RT_ATOM
}
 
enum  psi::FullPointGroup {
  psi::PG_ATOM, psi::PG_Cinfv, psi::PG_Dinfh, psi::PG_C1,
  psi::PG_Cs, psi::PG_Ci, psi::PG_Cn, psi::PG_Cnv,
  psi::PG_Cnh, psi::PG_Sn, psi::PG_Dn, psi::PG_Dnd,
  psi::PG_Dnh, psi::PG_Td, psi::PG_Oh, psi::PG_Ih
}
 

Variables

const std::string psi::RotorTypeList []
 
const std::string psi::FullPointGroupList []
 

Macro Definition Documentation

#define DEFAULT_SYM_TOL   1.0E-8
#define FULL_PG_TOL   1.0e-8
#define LINEAR_A_TOL   1.0E-2