scine_autocas.interfaces.qcmaquis.qcmaquis_hdf5_dataset¶
Module to related objects.
This module stores all required measurements from a qcmaquis calculation.
Classes
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Class to store the measurements from the QCMaquis HDF5 file. |
- class scine_autocas.interfaces.qcmaquis.qcmaquis_hdf5_dataset.Datasets[source]¶
Class to store the measurements from the QCMaquis HDF5 file.
All class member names correspond are similar to the names in the HDF5 file.
Attributes
self.nup
(np.ndarray) nup measurement for orbital RDM
self.ndown
(np.ndarray) ndown measurement for orbital RDM
self.nupdown
(np.ndarray) nupdown measurement for orbital RDM
self.dmUpSym
(np.ndarray) dmUpSym measurement for orbital RDM
self.dmDownSym
(np.ndarray) dmDownSym measurement for orbital RDM
self.nupNupSym
(np.ndarray) nupNupSym measurement for orbital RDM
self.nupNdownSym
(np.ndarray) nupNdownSym measurement for orbital RDM
self.ndownNupSym
(np.ndarray) ndownNupSym measurement for orbital RDM
self.ndownNdownSym
(np.ndarray) ndownNdownSym measurement for orbital RDM
self.doccDoccSym
(np.ndarray) doccDoccSym measurement for orbital RDM
self.transferUpWhileDownSym
(np.ndarray) transferUpWhileDownSym measurement for orbital RDM
self.transferDownWhileUpSym
(np.ndarray) transferDownWhileUpSym measurement for orbital RDM
self.transferPairSym
(np.ndarray) transferPairSym measurement for orbital RDM
self.spinflipSym
(np.ndarray) spinflipSym measurement for orbital RDM
self.transUpDown2Asym
(np.ndarray) transUpDown2Asym measurement for orbital RDM
self.transUpDown1Asym
(np.ndarray) transUpDown1Asym measurement for orbital RDM
self.transDownUp2Asym
(np.ndarray) transDownUp2Asym measurement for orbital RDM
self.transDownUp1Asym
(np.ndarray) transDownUp1Asym measurement for orbital RDM
self.nupDoccAsym
(np.ndarray) nupDoccAsym measurement for orbital RDM
self.doccNupAsym
(np.ndarray) doccNupAsym measurement for orbital RDM
self.ndownDoccAsym
(np.ndarray) ndownDoccAsym measurement for orbital RDM
self.doccNdownAsym
(np.ndarray) doccNdownAsym measurement for orbital RDM
- __slots__ = ['nup', 'ndown', 'nupdown', 'dmUpSym', 'dmDownSym', 'nupNupSym', 'nupNdownSym', 'ndownNupSym', 'ndownNdownSym', 'doccDoccSym', 'transferUpWhileDownSym', 'transferDownWhileUpSym', 'transferPairSym', 'spinflipSym', 'transUpDown2Asym', 'transUpDown1Asym', 'transDownUp2Asym', 'transDownUp1Asym', 'nupDoccAsym', 'doccNupAsym', 'ndownDoccAsym', 'doccNdownAsym', 'occ_num_vector', 'spinorCdagCSymMat', 'spinorDoccDoccSymMat']¶
- nup: numpy.ndarray¶
nup measurement for orbital RDM
- ndown: numpy.ndarray¶
ndown measurement for orbital RDM
- nupdown: numpy.ndarray¶
nupdown measurement for orbital RDM
- dmUpSym: numpy.ndarray¶
dmUpSym measurement for orbital RDM
- dmDownSym: numpy.ndarray¶
dmDownSym measurement for orbital RDM
- nupNupSym: numpy.ndarray¶
nupNupSym measurement for orbital RDM
- nupNdownSym: numpy.ndarray¶
nupNdownSym measurement for orbital RDM
- ndownNupSym: numpy.ndarray¶
ndownNupSym measurement for orbital RDM
- ndownNdownSym: numpy.ndarray¶
ndownNdownSym measurement for orbital RDM
- doccDoccSym: numpy.ndarray¶
doccDoccSym measurement for orbital RDM
- transferUpWhileDownSym: numpy.ndarray¶
transferUpWhileDownSym measurement for orbital RDM
- occ_num_vector¶
- spinorCdagCSymMat¶
- spinorDoccDoccSymMat¶
- __doc__ = '\n Class to store the measurements from the QCMaquis HDF5 file.\n\n All class member names correspond are similar to the names in the HDF5 file.\n\n Attributes\n ----------\n self.nup : np.ndarray\n nup measurement for orbital RDM\n self.ndown : np.ndarray\n ndown measurement for orbital RDM\n self.nupdown : np.ndarray\n nupdown measurement for orbital RDM\n self.dmUpSym : np.ndarray\n dmUpSym measurement for orbital RDM\n self.dmDownSym : np.ndarray\n dmDownSym measurement for orbital RDM\n self.nupNupSym : np.ndarray\n nupNupSym measurement for orbital RDM\n self.nupNdownSym : np.ndarray\n nupNdownSym measurement for orbital RDM\n self.ndownNupSym : np.ndarray\n ndownNupSym measurement for orbital RDM\n self.ndownNdownSym : np.ndarray\n ndownNdownSym measurement for orbital RDM\n self.doccDoccSym : np.ndarray\n doccDoccSym measurement for orbital RDM\n self.transferUpWhileDownSym : np.ndarray\n transferUpWhileDownSym measurement for orbital RDM\n self.transferDownWhileUpSym : np.ndarray\n transferDownWhileUpSym measurement for orbital RDM\n self.transferPairSym : np.ndarray\n transferPairSym measurement for orbital RDM\n self.spinflipSym : np.ndarray\n spinflipSym measurement for orbital RDM\n self.transUpDown2Asym : np.ndarray\n transUpDown2Asym measurement for orbital RDM\n self.transUpDown1Asym : np.ndarray\n transUpDown1Asym measurement for orbital RDM\n self.transDownUp2Asym : np.ndarray\n transDownUp2Asym measurement for orbital RDM\n self.transDownUp1Asym : np.ndarray\n transDownUp1Asym measurement for orbital RDM\n self.nupDoccAsym : np.ndarray\n nupDoccAsym measurement for orbital RDM\n self.doccNupAsym : np.ndarray\n doccNupAsym measurement for orbital RDM\n self.ndownDoccAsym : np.ndarray\n ndownDoccAsym measurement for orbital RDM\n self.doccNdownAsym : np.ndarray\n doccNdownAsym measurement for orbital RDM\n '¶
- __module__ = 'scine_autocas.interfaces.qcmaquis.qcmaquis_hdf5_dataset'¶
- transferDownWhileUpSym: numpy.ndarray¶
transferDownWhileUpSym measurement for orbital RDM
- transferPairSym: numpy.ndarray¶
transferPairSym measurement for orbital RDM
- spinflipSym: numpy.ndarray¶
spinflipSym measurement for orbital RDM
- transUpDown2Asym: numpy.ndarray¶
transUpDown2Asym measurement for orbital RDM
- transUpDown1Asym: numpy.ndarray¶
transUpDown1Asym measurement for orbital RDM
- transDownUp2Asym: numpy.ndarray¶
transDownUp2Asym measurement for orbital RDM
- transDownUp1Asym: numpy.ndarray¶
transDownUp1Asym measurement for orbital RDM
- nupDoccAsym: numpy.ndarray¶
nupDoccAsym measurement for orbital RDM
- doccNupAsym: numpy.ndarray¶
doccNupAsym measurement for orbital RDM
- ndownDoccAsym: numpy.ndarray¶
ndownDoccAsym measurement for orbital RDM
- doccNdownAsym: numpy.ndarray¶
doccNdownAsym measurement for orbital RDM