public bool GetHess4PwIntrAct_selftest(List <ForceField.IForceField> frcflds, double frcfactor)
{
Vector[] coords = GetCoords();
Vector[] forces = GetVectorsZero();
MatrixByArr[,] hessian = new MatrixByArr[size, size];
{
for (int c = 0; c < size; c++)
{
for (int r = 0; r < size; r++)
{
hessian[c, r] = new double[3, 3];
}
}
}
Dictionary <string, object> cache = new Dictionary <string, object>();
cache.Add("all nonbondeds", null);
PwForceDecomposer forceij = null;
double energy = GetPotentialNonbondeds(frcflds, coords, ref forces, ref hessian, cache, forceij);
List <ForceField.IForceField> frcflds_nonbondeds = new List <ForceField.IForceField>();
foreach (ForceField.INonbonded frcfld_nonbonded in SelectInFrcflds(frcflds, new List <ForceField.INonbonded>()))
{
frcflds_nonbondeds.Add(frcfld_nonbonded);
}
MatrixByArr[,] hess = GetHess4PwIntrAct(frcflds_nonbondeds, frcfactor);
if (hess.GetLength(0) != hessian.GetLength(0))
{
return(false);
}
if (hess.GetLength(1) != hessian.GetLength(1))
{
return(false);
}
for (int i = 0; i < hess.GetLength(0); i++)
{
for (int j = 0; j < hess.GetLength(1); j++)
{
if (i == j)
{
continue;
}
if (hess[i, j].ColSize != hessian[i, j].ColSize)
{
return(false);
}
if (hess[i, j].RowSize != hessian[i, j].RowSize)
{
return(false);
}
if (HDebug.CheckTolerance(0.00000001, hess[i, j] - hessian[i, j]) == false)
{
return(false);
}
}
}
return(true);
}
public static bool CheckHessDiag(Matrix hessian, double tolerSumDiag, string exceptmsg = null)
{
if (CheckHessDiag_selftest)
{
CheckHessDiag_selftest = false;
Matrix thess = new double[, ] {
{ -1, -2, 0, 1, 2, 3 }
, { -2, -4, -5, 2, 4, 5 }
, { -3, -5, -6, 3, 5, 6 }
, { 1, -2, 3, -1, 2, -3 }
, { 2, -4, -5, -2, 4, 5 }
, { -3, 5, 6, 3, -5, -6 }
};
HDebug.Assert(Hess.CheckHessDiag(thess, 0.0000001) == false);
thess[0, 2] = -3;
HDebug.Assert(Hess.CheckHessDiag(thess, 0.0000001) == true);
for (int i = 0; i < thess.ColSize; i++)
{
thess[i, i] = 0;
}
HDebug.Assert(Hess.CheckHessDiag(thess, 0.0000001) == false);
}
// tolerSumDiag = 0.000001
HDebug.Assert(hessian.ColSize == hessian.RowSize);
HDebug.Assert(hessian.ColSize % 3 == 0);
int size = hessian.ColSize / 3;
List <double> sums = new List <double>();
for (int i = 0; i < size; i++)
{
for (int di = 0; di < 3; di++)
{
for (int dj = 0; dj < 3; dj++)
{
double diagval = 0;
for (int j = 0; j < size; j++)
{
if (i == j)
{
continue;
}
double hessian_idi_jdj = hessian[3 * i + di, 3 * j + dj];
if (double.IsNaN(hessian_idi_jdj))
{
HDebug.Assert(false); return(false);
} // throw new Exception("NotComputable :"+exceptmsg);
if (double.IsInfinity(hessian_idi_jdj))
{
HDebug.Assert(false); return(false);
} //throw new Exception("NotComputable :"+exceptmsg);
diagval += hessian_idi_jdj;
}
double sum = diagval + hessian[3 * i + di, 3 * i + dj];
sums.Add(sum);
}
}
}
double maxsum = Math.Max(Math.Abs(sums.Min()), Math.Abs(sums.Max()));
if (HDebug.CheckTolerance(tolerSumDiag, maxsum) == false)
{
return(false);
}
return(true);
}