Class Scine::Utils::EdiisDiisModifier

class EdiisDiisModifier : public Scine::Utils::ScfModifier

Class to use the EDIIS + DIIS combination as in Gaussian. Garza, Scuseria, J Chem Phys 137 (2012) 054110: “In the default EDIIS + DIIS procedure in Gaussian, EDIIS is used when the largest DIIS error (errMax) is greater than 10^-1 a.u. but DIIS is employed when this error goes below 10^-4 a.u. In between these values, the EDIIS and DIIS coefficients are weighted such that c = 10(errorMax) C(EDIIS) + (1-10(errorMax))c(DIIS); however, if the error of the last cycle is 10% greater than the minimum error, pure EDIIS is used.”

Public Functions

void initialize()

Initialize the SCF Modifier, to be overridden if necessary by the derived class.