Namespace Scine::Sparrow::nddo::GeneralTypes¶
-
namespace
GeneralTypes Enums
-
enum
orb_t enum indicating the possible orbitals
orb_t::s A s orbital orb_t::x A p_x orbital orb_t::y A p_y orbital orb_t::z A p_z orbital orb_t::x2y2 A d_{x^2-y^2} orbital orb_t::xz A d_{xz} orbital orb_t::z2 A d_{z^2} orbital orb_t::yz A d_{yz} orbital orb_t::xy A d_{xy} orbital
Values:
-
s
-
x
-
y
-
z
-
x2y2
-
xz
-
z2
-
yz
-
xy
-
-
enum
twoElIntegral_t enum listing all of the orbital pairs giving rise to a valid charge distribution
Values:
-
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
rotationOrbitalPair Values:
-
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
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.
- Return
Returns 0 if the orbital type is invalid.
-
std::pair<orb_t, orb_t>
separatePair(twoElIntegral_t t) separates an orbital pair into its orbital components, throws InvalidOrbitalPairException if pair not valid
- Return
a std::pair with orbital type elements, i.e. for s_x a pair with an orb_t::s and a orb_t::x
- Parameters
an: orbital pair, i.e. s_x, corresponding to the s and the p_x orbitals
-
enum