File GeneralTypes.h¶
- Copyright
This code is licensed under the 3-clause BSD license.
Copyright ETH Zurich, Laboratory for Physical Chemistry, Reiher Group.
See LICENSE.txt for details.
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namespace
Scine
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namespace
Sparrow
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namespace
nddo
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namespace
GeneralTypes
¶ Enums
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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:
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s
¶
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x
¶
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y
¶
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z
¶
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x2y2
¶
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xz
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z2
¶
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yz
¶
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xy
¶
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enum
twoElIntegral_t
¶ enum listing all of the orbital pairs giving rise to a valid charge distribution
Values:
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s_s
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s_x
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x_x
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s_y
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x_y
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y_y
¶
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s_z
¶
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x_z
¶
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y_z
¶
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z_z
¶
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s_z2
¶
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s_xz
¶
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s_yz
¶
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s_x2y2
¶
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s_xy
¶
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x_z2
¶
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x_xz
¶
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x_x2y2
¶
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x_xy
¶
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y_z2
¶
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y_yz
¶
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y_x2y2
¶
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y_xy
¶
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z_z2
¶
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z_xz
¶
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z_yz
¶
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z2_z2
¶
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z2_xz
¶
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z2_yz
¶
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z2_x2y2
¶
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z2_xy
¶
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xz_xz
¶
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xz_yz
¶
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xz_x2y2
¶
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xz_xy
¶
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yz_yz
¶
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yz_x2y2
¶
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yz_xy
¶
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x2y2_x2y2
¶
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xy_xy
¶
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Functions
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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.
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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
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enum
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namespace
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namespace
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namespace