Class Scine::Utils::Ecqpp

class Ecqpp

Equality Constrained Quadratic Programming Problem solver for EDIIS. This class solves the optimization problem for an EDIIS iteration. It minimizes the expression E*c - 0.5 c^T*B*c with the constraint that sum(c_i) = 1. To do so, it solves the above equation for all subsets of c, rejects inadmissible solutions (c_i < 0) and keeps the best one.