public override void SetBlockLock(int bc, int br, MatrixByArr bval)
{
if (bval != null && bval.IsZero())
{
bval = null;
}
hess.SetBlockLock(bc, br, bval);
}
public HessMatrix SubMatrixByAtomsImpl0(IList <int> idxColAtoms, IList <int> idxRowAtoms)
{
if (SubMatrixByAtomsImpl0_selftest2)
{
SubMatrixByAtomsImpl0_selftest2 = false;
Matrix thess1 = new double[, ] {
{ 0, 1, 2, 3, 4, 5 }
, { 1, 2, 3, 4, 5, 6 }
, { 2, 3, 4, 5, 6, 7 }
, { 3, 4, 5, 6, 7, 8 }
, { 4, 5, 6, 7, 8, 9 }
, { 5, 6, 7, 8, 9, 0 }
};
HessMatrix thess2 = HessMatrixDense.FromMatrix(thess1);
HessMatrix thess3 = thess2.SubMatrixByAtomsImpl0(new int[] { 0 }, new int[] { 1 });
Matrix thess4 = new double[, ] {
{ 3, 4, 5 }
, { 4, 5, 6 }
, { 5, 6, 7 }
};
HDebug.AssertToleranceMatrix(0, thess3 - thess4);
}
HessMatrix nhess = Zeros(idxColAtoms.Count * 3, idxRowAtoms.Count * 3);
for (int nbc = 0; nbc < idxColAtoms.Count; nbc++)
{
for (int nbr = 0; nbr < idxRowAtoms.Count; nbr++)
{
int bc = idxColAtoms[nbc]; if (bc < 0)
{
continue;
}
int br = idxRowAtoms[nbr]; if (br < 0)
{
continue;
}
if (HasBlock(bc, br) == false)
{
continue;
}
MatrixByArr block = GetBlock(bc, br).CloneT(); // hessian matrix for interaction between atom i and j
HDebug.Assert(block.IsZero() == false);
nhess.SetBlock(nbc, nbr, block);
}
}
return(nhess);
}
