Psi4
Classes | Namespaces | Macros | Enumerations | Functions
pointgrp.h File Reference
#include "psi4/libmints/vector3.h"
#include "psi4/psi4-dec.h"
#include <string.h>
#include <cstdio>
#include <stdint.h>
#include <vector>
#include <map>
#include "psi4/pragma.h"
#include <memory>

Go to the source code of this file.

Classes

class  psi::SymmetryOperation
 
class  psi::SymRep
 
class  psi::IrreducibleRepresentation
 
class  psi::CharacterTable
 
class  psi::PointGroup
 

Namespaces

 psi
 This is all defined in python.cc initialize.
 
 psi::SymmOps
 
 psi::PointGroups
 

Macros

#define NUM_TO_OPERATOR_ID(x)   ((x) ? 1<<((x)-1) : 0)
 
#define SKIP_THIS_OPERATOR(num, bit)   ((bit) ? !((1<<((bit)-1)) & (num)) : 0 )
 

Enumerations

enum  psi::SymmOps::Operations {
  psi::SymmOps::E = 0, psi::SymmOps::C2_z = 1, psi::SymmOps::C2_y = 2, psi::SymmOps::C2_x = 4,
  psi::SymmOps::i = 8, psi::SymmOps::Sigma_xy = 16, psi::SymmOps::Sigma_xz = 32, psi::SymmOps::Sigma_yz = 64,
  psi::SymmOps::ID = 128
}
 
enum  psi::PointGroups::Groups {
  psi::PointGroups::C1 = SymmOps::E, psi::PointGroups::Ci = SymmOps::E | SymmOps::i, psi::PointGroups::C2X = SymmOps::E | SymmOps::C2_x, psi::PointGroups::C2Y = SymmOps::E | SymmOps::C2_y,
  psi::PointGroups::C2Z = SymmOps::E | SymmOps::C2_z, psi::PointGroups::CsZ = SymmOps::E | SymmOps::Sigma_xy, psi::PointGroups::CsY = SymmOps::E | SymmOps::Sigma_xz, psi::PointGroups::CsX = SymmOps::E | SymmOps::Sigma_yz,
  psi::PointGroups::D2 = SymmOps::E | SymmOps::C2_x | SymmOps::C2_y | SymmOps::C2_z, psi::PointGroups::C2vX = SymmOps::E | SymmOps::C2_x | SymmOps::Sigma_xy | SymmOps::Sigma_xz, psi::PointGroups::C2vY = SymmOps::E | SymmOps::C2_y | SymmOps::Sigma_xy | SymmOps::Sigma_yz, psi::PointGroups::C2vZ = SymmOps::E | SymmOps::C2_z | SymmOps::Sigma_xz | SymmOps::Sigma_yz,
  psi::PointGroups::C2hX = SymmOps::E | SymmOps::C2_x | SymmOps::Sigma_yz | SymmOps::i, psi::PointGroups::C2hY = SymmOps::E | SymmOps::C2_y | SymmOps::Sigma_xz | SymmOps::i, psi::PointGroups::C2hZ = SymmOps::E | SymmOps::C2_z | SymmOps::Sigma_xy | SymmOps::i, psi::PointGroups::D2h
}
 

Functions

void psi::PointGroups::similar (unsigned char bits, unsigned char *sim, char &cnt)
 

Macro Definition Documentation

#define NUM_TO_OPERATOR_ID (   x)    ((x) ? 1<<((x)-1) : 0)
#define SKIP_THIS_OPERATOR (   num,
  bit 
)    ((bit) ? !((1<<((bit)-1)) & (num)) : 0 )