Module slater_determinant

Source
Expand description

Slater determinants from Q-Chem HDF5 archives.

Structs§

QChemSlaterDeterminantH5Driver
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.h5 file.
QChemSlaterDeterminantH5DriverBuilder
Builder for QChemSlaterDeterminantH5Driver.
QChemSlaterDeterminantH5SinglePointDriver
Driver to perform symmetry-group detection and representation analysis for a single-point calculation result in a Q-Chem’s qarchive.h5 file.
QChemSlaterDeterminantH5SinglePointDriverBuilder
Builder for QChemSlaterDeterminantH5SinglePointDriver.

Enums§

OrbitalType
Enumerated type to distinguish different kinds of molecular orbitals.
QChemSlaterDeterminantH5DriverBuilderError
Error type for QChemSlaterDeterminantH5DriverBuilder
QChemSlaterDeterminantH5SinglePointDriverBuilderError
Error type for QChemSlaterDeterminantH5SinglePointDriverBuilder