ManyBodyComputer

class qcmanybody.ManyBodyComputer(**data) → None[source]

Bases: BaseComputerQCNG

Attributes Summary

nbodies_per_mc_level

nfragments

Methods Summary

compute([client])

Run quantum chemistry.

from_manybodyinput(input_model[, build_tasks])

get_results(external_results, component_results)

Return results as ManyBody-flavored QCSchema.

plan()

set_bsse_type(v)

set_embedding_charges(v, values)

set_levels(v, values)

set_max_nbody(v, values)

set_return_total_data(v, values)

set_supersystem_ie_only(v, values)

Attributes Documentation

Parameters:

  • input_data (ManyBodyInput)

  • bsse_type (List[BsseEnum])

  • molecule (Molecule)

  • driver (DriverEnum)

  • embedding_charges (Dict[int, List[float]] | None)

  • return_total_data (bool | None)

  • levels (Dict[int | Literal['supersystem'], str] | None)

  • max_nbody (int | None)

  • supersystem_ie_only (bool | None)

  • task_list (Dict[str, Any])

  • qcmb_core (Any | None)

  • extra_data (Any)

nbodies_per_mc_level
nfragments

Methods Documentation

compute(client=None) → None[source]

Run quantum chemistry.

NOTE: client logic removed (compared to psi4.driver.ManyBodyComputer)

Return type:

None

Parameters:

client (qcportal.client.PortalClient | None)

classmethod from_manybodyinput(input_model, build_tasks=True)[source]
Parameters:

  • input_model (ManyBodyInput)

  • build_tasks (bool)

get_results(external_results, component_results, client=None) → ManyBodyResult[source]

Return results as ManyBody-flavored QCSchema.

Return type:

ManyBodyResult

Parameters:
plan()[source]
classmethod set_bsse_type(v) → List[BsseEnum][source]
Return type:

List[BsseEnum]

Parameters:

v (Any)

classmethod set_embedding_charges(v, values)[source]
classmethod set_levels(v, values) → Dict[int | Literal['supersystem'], str][source]
Return type:

Dict[Union[int, Literal['supersystem']], str]

Parameters:

v (Any)

classmethod set_max_nbody(v, values) → int[source]
Return type:

int

Parameters:

v (Any)

classmethod set_return_total_data(v, values) → bool[source]
Return type:

bool

Parameters:

v (bool | None)

classmethod set_supersystem_ie_only(v, values) → bool[source]
Return type:

bool

Parameters:

v (bool | None)