public static HessMatrix GetHess(Universe univ) { Vector[] coords = univ.GetCoords(); HessMatrix hessian_spr = HessMatrixSparse.ZerosSparse(univ.size * 3, univ.size * 3); Universe.Nonbondeds_v1 nonbondeds = new Universe.Nonbondeds_v1(univ.atoms, univ.size, 12); nonbondeds.UpdateNonbondeds(coords, 0); hessian_spr = STeM.GetHessBond(coords, univ.bonds, null, hessian: hessian_spr); HDebug.Verify(Hess.CheckHessDiag(hessian_spr, 0.000001, "non-computable exception while generating STeM hess_spr with bond")); hessian_spr = STeM.GetHessAngle(coords, univ.angles, true, null, null, hessian: hessian_spr); HDebug.Verify(Hess.CheckHessDiag(hessian_spr, 0.000001, "non-computable exception while generating STeM hess_spr with angle")); hessian_spr = STeM.GetHessImproper(coords, univ.impropers, null, hessian: hessian_spr); HDebug.Verify(Hess.CheckHessDiag(hessian_spr, 0.000001, "non-computable exception while generating STeM hess_spr with improper")); hessian_spr = STeM.GetHessDihedral(coords, univ.dihedrals, null, null, hessian: hessian_spr); HDebug.Verify(Hess.CheckHessDiag(hessian_spr, 0.000001, "non-computable exception while generating STeM hess_spr with dihedral")); hessian_spr = STeM.GetHessVdw(coords, univ.nonbonded14s.GetEnumerable(), null, null, hessian: hessian_spr); HDebug.Verify(Hess.CheckHessDiag(hessian_spr, 0.000001, "non-computable exception while generating STeM hess_spr with vdw14")); hessian_spr = STeM.GetHessElec(coords, univ.nonbonded14s.GetEnumerable(), hessian: hessian_spr); HDebug.Verify(Hess.CheckHessDiag(hessian_spr, 0.000001, "non-computable exception while generating STeM hess_spr with elec14")); hessian_spr = STeM.GetHessVdw(coords, nonbondeds.GetEnumerable(), null, null, hessian: hessian_spr); HDebug.Verify(Hess.CheckHessDiag(hessian_spr, 0.000001, "non-computable exception while generating STeM hess_spr with vdw")); hessian_spr = STeM.GetHessElec(coords, nonbondeds.GetEnumerable(), hessian: hessian_spr); HDebug.Verify(Hess.CheckHessDiag(hessian_spr, 0.000001, "non-computable exception while generating STeM hess_spr with elec")); //hessian_spr = GetHessSprElec(coords, nonbondeds , hessian: hessian_spr); Debug.Verify(Hess.CheckHessDiag(hessian_spr)); //hessian_spr = GetHessSprVdw(coords, nonbondeds , hessian: hessian_spr); Debug.Verify(Hess.CheckHessDiag(hessian_spr)); hessian_spr = Hess.CorrectHessDiag(hessian_spr); HDebug.Verify(Hess.CheckHessDiag(hessian_spr, 0.000001, "non-computable exception while generating STeM hess_spr")); return(hessian_spr); }