seqm_modules module

Full Documentation for hippynn.interfaces.pyseqm_interface.seqm_modules module. Click here for a summary page.

class AtomMask

Bases: Module

forward(species)

Define the computation performed at every call.

Should be overridden by all subclasses.

Note

Although the recipe for forward pass needs to be defined within this function, one should call the Module instance afterwards instead of this since the former takes care of running the registered hooks while the latter silently ignores them.

class SEQM_All(seqm_parameters)

Bases: Module

forward(par_atom, coordinates, species)

get the energy terms

class SEQM_Energy(seqm_parameters)

Bases: Module

forward(par_atom, coordinates, species)

get the energy terms

class SEQM_MaskOnMol

Bases: Module

forward(var, mol_mask)

Define the computation performed at every call.

Should be overridden by all subclasses.

Note

Although the recipe for forward pass needs to be defined within this function, one should call the Module instance afterwards instead of this since the former takes care of running the registered hooks while the latter silently ignores them.

class SEQM_MaskOnMolAtom

Bases: Module

forward(var, mol_mask, atom_mask)

Define the computation performed at every call.

Should be overridden by all subclasses.

Note

Although the recipe for forward pass needs to be defined within this function, one should call the Module instance afterwards instead of this since the former takes care of running the registered hooks while the latter silently ignores them.

class SEQM_MaskOnMolOrbital

Bases: Module

forward(var, mol_mask, orbital_mask)

Define the computation performed at every call.

Should be overridden by all subclasses.

Note

Although the recipe for forward pass needs to be defined within this function, one should call the Module instance afterwards instead of this since the former takes care of running the registered hooks while the latter silently ignores them.

class SEQM_MaskOnMolOrbitalAtom

Bases: Module

forward(var, mol_mask, orbital_mask, atom_mask)

Define the computation performed at every call.

Should be overridden by all subclasses.

Note

Although the recipe for forward pass needs to be defined within this function, one should call the Module instance afterwards instead of this since the former takes care of running the registered hooks while the latter silently ignores them.

class SEQM_MolMask

Bases: Module

forward(notconverged)

Define the computation performed at every call.

Should be overridden by all subclasses.

Note

Although the recipe for forward pass needs to be defined within this function, one should call the Module instance afterwards instead of this since the former takes care of running the registered hooks while the latter silently ignores them.

class SEQM_OrbitalMask(target_method, nOccVirt=None)

Bases: Module

forward(species)

Define the computation performed at every call.

Should be overridden by all subclasses.

Note

Although the recipe for forward pass needs to be defined within this function, one should call the Module instance afterwards instead of this since the former takes care of running the registered hooks while the latter silently ignores them.

class Scale(func=<built-in method sqrt of type object>)

Bases: Module

forward(notconverged)

Define the computation performed at every call.

Should be overridden by all subclasses.

Note

Although the recipe for forward pass needs to be defined within this function, one should call the Module instance afterwards instead of this since the former takes care of running the registered hooks while the latter silently ignores them.

num_orb(species, target_method='wB97X')

pack_par(obj, species, par_atom, par_bond=None)