N-body equations
These types are used to represent the integro-differential equations that result from the variation of the energy expression with respect to an orbital. They can, in general, be written on the form
\[\begin{equation} 0 = \Omega_1\ket{\chi}\braket{a}{b}... \end{equation}\]
when varying with respect to a conjugated orbital, and
\[\begin{equation} 0 = \bra{\chi}\Omega_1\braket{a}{b}... \end{equation}\]
when varying with respect to an orbital. In both cases, $\Omega_1$ is a one-body operator, either in itself, or resulting from a contraction over all coordinates but one of a many-body operator (see ContractedOperator
).
EnergyExpressions.NBodyEquation
— TypeNBodyEquation{N,O}(orbital, operator::NBodyOperator[, factor::NBodyTerm])
Equation for an orbital
, acted upon by an operator, which may be a single-particle operator, or an N-body operator, contracted over all coordinates but one, and optionally multiplied by an NBodyTerm
, corresponding to overlaps/matrix elements between other orbitals.
EnergyExpressions.LinearCombinationEquation
— TypeLinearCombinationEquation(equations)
A type representing a linear combination of NBodyEquation
s. Typically arises when varying a multi-term energy expression.