Function uw12::utils::symmetrise_fock

• Defined in File utils.hpp

Function Documentation

inline auto uw12::utils::symmetrise_fock(FockMatrixAndEnergy fock)

Make Fock matrix symmetric (inplace)

Using \(0.5 (F + F^T)\), make the Fock matrix in a FockMatrixAndEnergy object symmetric

Parameters

fock – A FockMatrixAndEnergy object

Returns

Symmetric FockMatrixAndEnergy