Expand description
Slater determinants from Q-Chem HDF5 archives.
Structs§
- QChem
Slater Determinant H5Driver - Driver to perform symmetry-group detection and Slater determinant representation symmetry
analysis for all discoverable single-point calculation data stored in a Q-Chem’s
qarchive.h5file. - QChem
Slater Determinant H5Driver Builder - Builder for
QChemSlaterDeterminantH5Driver. - QChem
Slater Determinant H5Single Point Driver - Driver to perform symmetry-group detection and representation analysis for a single-point
calculation result in a Q-Chem’s
qarchive.h5file. - QChem
Slater Determinant H5Single Point Driver Builder - Builder for
QChemSlaterDeterminantH5SinglePointDriver.
Enums§
- Orbital
Type - Enumerated type to distinguish different kinds of molecular orbitals.
- QChem
Slater Determinant H5Driver Builder Error - Error type for QChemSlaterDeterminantH5DriverBuilder
- QChem
Slater Determinant H5Single Point Driver Builder Error - Error type for QChemSlaterDeterminantH5SinglePointDriverBuilder