QMOperators¶

The classes that implement quantum mechanical operators

XCOperator¶

class XCOperator¶

Interface class to compute DFT functionaals and derivatives.

Testing the output on Sphinx

Inherits from QMPotential

Subclassed by XCPotential

Protected Functions

void setupXCInput()¶: Compute the required input functions for XCFun. In the case of GGA the spin density gradients are computed. Then densities and gradients are sorted in the input function array in the correct order for XCFun. We define \( \gamma_{\alpha\beta} = \nabla\rho_\alpha\cdot\nabla\rho_\beta\) LDA: \( (\rho) \) GGA: \( (\rho, \gamma) \) Spin LDA: \( (\rho_\alpha,\rho_\beta) \) Spin GGA: \( (\rho_\alpha,\rho_\beta, \gamma_{\alpha\alpha}, \gamma_{\alpha\beta}, \gamma_{\beta\beta}) \)

Protected Attributes