CDTK.Dynamics.QChemInterface module
- CDTK.Dynamics.QChemInterface.flatten_float_list(list)[source]
Return flattened list of floating numbers
- CDTK.Dynamics.QChemInterface.getHF_Energy(QOUT)[source]
Get HF and orbital energies from a QCHEM output file
- CDTK.Dynamics.QChemInterface.get_NMode(QOUT, natoms)[source]
Get normal modes from a QCHEM output file
- Input
natoms: number of atoms
- Output
NMode: [E, ReducedMass, NCoor]
- CDTK.Dynamics.QChemInterface.load_input(a_fname, **opts)[source]
Return contents of a QChem input file
- CDTK.Dynamics.QChemInterface.runQchem(X_au, **args)[source]
Run Qchen for given molecular coordinates.
- Input:
X_au: 3N array, molecular coordinates in bohr
- Output: if state == 0, EHF (Hartree Fock)
if state == 1, EHF - e1 …