#include <exception>
#include <utility>

Include dependency graph for GeneralTypes.h:

This graph shows which files directly or indirectly include this file:

Classes
class	Scine::Sparrow::nddo::GeneralTypes::InvalidMultipoleException

class	Scine::Sparrow::nddo::GeneralTypes::InvalidOrbitalPairException

class	Scine::Sparrow::nddo::GeneralTypes::InvalidQuantumNumbersException

Enumerations
enum	orb_t { s, x, y, z, x2y2, xz, z2, yz, xy }
	enum indicating the possible orbitals More...

enum	twoElIntegral_t { s_s, s_x, x_x, s_y, x_y, y_y, s_z, x_z, y_z, z_z, s_z2, s_xz, s_yz, s_x2y2, s_xy, x_z2, x_xz, x_x2y2, x_xy, y_z2, y_yz, y_x2y2, y_xy, z_z2, z_xz, z_yz, z2_z2, z2_xz, z2_yz, z2_x2y2, z2_xy, xz_xz, xz_yz, xz_x2y2, xz_xy, yz_yz, yz_x2y2, yz_xy, x2y2_x2y2, xy_xy }
	enum listing all of the orbital pairs giving rise to a valid charge distribution

enum	rotationOrbitalPair { s_s, x_x, x_y, x_z, y_x, y_y, y_z, z_x, z_y, z_z, x2y2_x2y2, x2y2_xz, x2y2_z2, x2y2_yz, x2y2_xy, xz_x2y2, xz_xz, xz_z2, xz_yz, xz_xy, z2_x2y2, z2_xz, z2_z2, z2_yz, z2_xy, yz_x2y2, yz_xz, yz_z2, yz_yz, yz_xy, xy_x2y2, xy_xz, xy_z2, xy_yz, xy_xy }

Functions
int	Scine::Sparrow::nddo::GeneralTypes::orbitalQN (orb_t o)
	gets the orbital quantum number ("l") of the argument, i.e. 0 for s, 1 for px,py,pz, 2 for all d orbitals. More...

std::pair< orb_t, orb_t >	Scine::Sparrow::nddo::GeneralTypes::separatePair (twoElIntegral_t t)
	separates an orbital pair into its orbital components, throws InvalidOrbitalPairException if pair not valid More...

Detailed Description

Copyright: This code is licensed under the 3-clause BSD license.
Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.
See LICENSE.txt for details.

Classes