qcresults

Reconstruct ESP and electric field data from existing QC records

Classes

TYPE_CHECKING

bool(x) -> bool

Functions

compute_esp

Computes the ESP and electric field for a particular molecule on a specified grid and using the specified settings.

from_qcportal_results

A function which will re-construct the ESP and optionally the electric field from a set of wavefunctions that have been computed by a QCFractal instance using the Psi4 package.

reconstruct_density

Reconstructs a density matrix from a QCFractal wavefunction, making sure to order the entries in the ordering that psi4 expects (e.g.

Exceptions

InvalidPCMKeywordError

An exception raised when the PCM settings found in the 'pcm__input' entry of an entries keywords cannot be safely parsed.

MissingQCWaveFunctionError

An exception raised when a result does not store the required information about a computed QM wavefunction.

`compute_esp`	Computes the ESP and electric field for a particular molecule on a specified grid and using the specified settings.
`from_qcportal_results`	A function which will re-construct the ESP and optionally the electric field from a set of wavefunctions that have been computed by a QCFractal instance using the Psi4 package.
`reconstruct_density`	Reconstructs a density matrix from a QCFractal wavefunction, making sure to order the entries in the ordering that psi4 expects (e.g.

`InvalidPCMKeywordError`	An exception raised when the PCM settings found in the 'pcm__input' entry of an entries keywords cannot be safely parsed.
`MissingQCWaveFunctionError`	An exception raised when a result does not store the required information about a computed QM wavefunction.