oqp.library.runfunc
OQP run type functions
Functions
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Module Contents
- compute_namd(mol)
- compute_energy(mol)
- compute_scf_prop(mol)
- compute_grad(mol)
- compute_md(mol)
- compute_nacme(mol)
- compute_nac(mol)
- compute_soc(mol)
- compute_hess(mol)
- compute_thermo(mol)
- compute_geom(mol)
- compute_properties(mol)
- compute_data(mol)
- get_optimizer(mol)