Пример #1
0
            public HessMatrix GetHessMassWeighted(bool delhess)
            {
                HessMatrix mwhess;

                if (delhess)
                {
                    mwhess = hess;
                    hess   = null;
                }
                else
                {
                    mwhess = hess.CloneHess();
                }

                double[] mass3 = new double[mass.Size * 3];
                for (int i = 0; i < mass3.Length; i++)
                {
                    mass3[i] = mass[i / 3];
                }

                Hess.UpdateMassWeightedHess(mwhess, mass3);
                return(mwhess);
            }