implements point group operations More...
#include <madness/chem/pointgroupsymmetry.h>#include <madness/mra/mra.h>#include <madness/mra/vmra.h>#include <madness/mra/functypedefs.h>#include <madness/fortran_ctypes.h>
Include dependency graph for pointgroupsymmetry.cc:
Namespaces | |
| namespace | madness |
| Namespace for all elements and tools of MADNESS. | |
Detailed Description
implements point group operations
The source is <a href=http://code.google.com/p/m-a-d-n-e-s-s/source/browse/local /trunk/src/apps/chem/pointgroupsymmetry.cc>here.
The source is <a href=http://code.google.com/p/m-a-d-n-e-s-s/source/browse/local /trunk/src/apps/chem/pointgroupsymmetry.h>here.
- Use cases
- There are 3 use cases for the projector
- create_symmetry_adapted_basis() Given a single function generate a set of symmetry-adapted functions of a given irrep
- operator()() Given a set of functions transform them to a set of symmetry-adapted function. This is most likely the case for a localized-to-symmetrized transformation of orbitals. The irreps will be determined by the projection based on a rank-revealing Cholesky decomposition. It is therefore necessary that the set of input functions is normalized, so that small eigenvalues are always due to numerics and not to physics. There will be a rough check on closedness, i.e. that the old and the new set of functions project on the same space.
- project_on_irreps() Given a set of functions and a set of corresponding irreps, reproject the functions on their irreps Furthermore a reduction method is provided to do some algebra with the irreps
