pyscf.geomopt package


pyscf.geomopt.addons module

Helper functions for geometry optimizer

pyscf.geomopt.addons.as_pyscf_method(mol, scan_function)[source]

Creat an wrapper for the given scan_function, to make it work as a pyscf gradients scanner. The wrapper can be passed to optimize().


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)

pyscf.geomopt.addons.dump_mol_geometry(mol, new_coords, log=None)[source]

Dump the molecular geometry (new_coords) and the displacement wrt old geometry.


new_coords (ndarray) : Cartesian coordinates in Angstrom

pyscf.geomopt.addons.symmetrize(mol, coords)[source]

Symmetrize the structure of a molecule.

pyscf.geomopt.berny_solver module

pyscf.geomopt.geometric_solver module

Module contents

pyscf.geomopt.optimize(method, *args, **kwargs)[source]