MDIServer¶

class qcengine.MDIServer(mdi_options: str, program: str, molecule, model, keywords, raise_error: bool = False, local_options: Optional[Dict[str, Any]] = None)[source]¶

Bases: object

Methods Summary

`recv_coords`([coords])	Receive a set of nuclear coordinates through MDI and assign them to the atoms in the current molecule
`recv_elements`([elements])	Receive a set of atomic numbers through MDI and assign them to the atoms in the current molecule
`recv_masses`([masses])	Receive a set of nuclear masses through MDI and assign them to the atoms in the current molecule
`recv_multiplicity`([multiplicity])	Receive the electronic multiplicity through MDI
`recv_total_charge`([charge])	Receive the total system charge through MDI
`run_energy`()	Run an energy calculation
`send_coords`()	Send the nuclear coordinates through MDI
`send_elements`()	Send the atomic number of each nucleus through MDI
`send_energy`()	Send the total energy through MDI
`send_forces`()	Send the nuclear forces through MDI
`send_masses`()	Send the nuclear masses through MDI
`send_multiplicity`()	Send the electronic multiplicity through MDI
`send_natoms`()	Send the number of atoms through MDI
`send_node`()	Send the name of the current node through MDI
`send_total_charge`()	Send the total system charge through MDI
`start`()	Receive commands through MDI and respond to them as defined by the MDI Standard
`stop`()	Stop listening for MDI commands
`update_molecule`(key, value)	Update the molecule

Methods Documentation

recv_coords(coords: Optional[numpy.ndarray] = None) → None [source]¶

Receive a set of nuclear coordinates through MDI and assign them to the atoms in the current molecule

Parameters: coords (np.ndarray, optional) – New nuclear coordinates. If None, receive through MDI.

recv_elements(elements: Optional[List[int]] = None)[source]¶

Receive a set of atomic numbers through MDI and assign them to the atoms in the current molecule

Parameters: elements (list of int, optional) – New element numbers. If None, receive through MDI.

recv_masses(masses: Optional[List[float]] = None) → None [source]¶

Receive a set of nuclear masses through MDI and assign them to the atoms in the current molecule

Parameters: masses (list of float, optional) – New nuclear masses. If None, receive through MDI.

recv_multiplicity(multiplicity: Optional[int] = None) → None [source]¶

Receive the electronic multiplicity through MDI

Parameters: multiplicity (int, optional) – New multiplicity of the system. If None, receive through MDI.

recv_total_charge(charge: Optional[float] = None) → None [source]¶

Receive the total system charge through MDI

Parameters: charge (float, optional) – New charge of the system. If None, receive through MDI.

run_energy() → None [source]¶: Run an energy calculation

send_coords() → numpy.ndarray [source]¶

Send the nuclear coordinates through MDI

Returns: coords – Nuclear coordinates
Return type: np.ndarray

send_elements()[source]¶

Send the atomic number of each nucleus through MDI

Returns: elements – Element of each atom
Return type: list of int

send_energy() → float [source]¶

Send the total energy through MDI

Returns: energy – Energy of the system
Return type: float

send_forces() → numpy.ndarray [source]¶

Send the nuclear forces through MDI

Returns: forces – Forces on the nuclei
Return type: np.ndarray

send_masses() → numpy.ndarray [source]¶

Send the nuclear masses through MDI

Returns: masses – Atomic masses
Return type: np.ndarray

send_multiplicity() → int [source]¶

Send the electronic multiplicity through MDI

Returns: multiplicity – Multiplicity of the system
Return type: int

send_natoms() → int [source]¶

Send the number of atoms through MDI

Returns: natom – Number of atoms
Return type: int

send_node() → str [source]¶

Send the name of the current node through MDI

Returns: node – Name of the current node
Return type: str

send_total_charge() → float [source]¶

Send the total system charge through MDI

Returns: charge – Total charge of the system
Return type: float

start() → None [source]¶: Receive commands through MDI and respond to them as defined by the MDI Standard

stop() → None [source]¶: Stop listening for MDI commands

update_molecule(key: str, value)[source]¶

Update the molecule

Parameters

key (str) – Key of the molecular element to update
value – Update value