#include <madness/mra/mra.h>#include <moldft/xcfunctional.h>#include <moldft/molecule.h>#include <moldft/molecularbasis.h>#include <tkato/scfparam.h>#include <tkato/molsys.h>
Include dependency graph for tkato/SCF.h:
This graph shows which files directly or indirectly include this file:
Go to the source code of this file.
Classes | |
| struct | SCF |
Functions | |
| tensorT | Q3 (const madness::Tensor< double > &s) |
| Given overlap matrix, return rotation with 3rd order error to orthonormalize the vectors. More... | |
Function Documentation
| tensorT Q3 | ( | const madness::Tensor< double > & | s | ) |
Given overlap matrix, return rotation with 3rd order error to orthonormalize the vectors.
References madness::inner().
Referenced by MolecularSystem::load().
