LScrMatrix4D LScrMatrix4D::diag3() const
{
Matrix3D mat;
for (int i=1; i<=3; ++i)
for (int j=1; j<=3; ++j)
mat.aij(i,j) = aij(i,j);
Matrix3D evecs;
Vector4D evals;
mat.diag(evecs, evals);
LScrMatrix4D rval;
for (int i=1; i<=3; ++i)
for (int j=1; j<=3; ++j)
rval.aij(i,j) = evecs.aij(i,j);
rval.aij(4,1) = evals.x();
rval.aij(4,2) = evals.y();
rval.aij(4,3) = evals.z();
if ( rval.aij(4,1)>rval.aij(4,2) )
swapcols(rval, 1, 2);
if ( rval.aij(4,1)>rval.aij(4,3) )
swapcols(rval, 1, 3);
if ( rval.aij(4,2)>rval.aij(4,3) )
swapcols(rval, 2, 3);
return rval;
}
// get orthogonalization matrix
const Matrix3D &CrystalInfo::getOrthMat() const
{
Matrix3D retval;
if (m_pOrthMat!=NULL) {
return *m_pOrthMat;
}
double alpha = m_alpha*M_PI/180;
double beta = m_beta*M_PI/180;
double gamma = m_gamma*M_PI/180;
double coaster, siaster;
coaster =
(cos(beta)*cos(gamma) - cos(alpha))/
(sin(beta)*sin(gamma));
siaster = sqrt(1-coaster*coaster);
retval.aij(1, 1) = m_cella;
retval.aij(1, 2) = m_cellb * cos(gamma);
retval.aij(1, 3) = m_cellc * cos(beta);
retval.aij(2, 1) = 0.0;
retval.aij(2, 2) = m_cellb * sin(gamma);
retval.aij(2, 3) = -m_cellc * sin(beta)*coaster;
retval.aij(3, 1) = 0.0;
retval.aij(3, 2) = 0.0;
retval.aij(3, 3) = m_cellc * sin(beta)*siaster;
CrystalInfo *pthis = (CrystalInfo *)this;
pthis->m_pOrthMat = new Matrix3D(retval);
// retval.dump();
return *m_pOrthMat;
}