pyscf.geomopt package¶
Submodules¶
pyscf.geomopt.addons module¶
Helper functions for geometry optimizer
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pyscf.geomopt.addons.as_pyscf_method(mol, scan_function)¶ Creat an wrapper for the given scan_function, to make it work as a pyscf gradients scanner. The wrapper can be passed to
optimize().- Args:
scan_function : [mol] => (e_tot, grad)
Examples:: >>> mol = gto.M(atom=’H; H 1 1.2’, basis=’ccpvdz’) >>> scan_fn = scf.RHF(mol).nuc_grad_method().as_scanner() >>> m = as_pyscf_method(mol, scan_fn) >>> pyscf.geomopt.berny_solver.kernel(m)
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pyscf.geomopt.addons.dump_mol_geometry(mol, new_coords, log=None)¶ Dump the molecular geometry (new_coords) and the displacement wrt old geometry.
- Args:
new_coords (ndarray) : Cartesian coordinates in Angstrom
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pyscf.geomopt.addons.symmetrize(mol, coords)¶ Symmetrize the structure of a molecule.