MDIServer

class qcengine.MDIServer(mdi_options, program, molecule, model, keywords, raise_error=False, local_options=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_natoms`([natoms])	Receive the number of atoms in the system through MDI and create a new molecule with them
`recv_total_charge`([charge])	Receive the total system charge through MDI
`run_energy`()	rtype: `None`
`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

Parameters:

mdi_options (str) –
program (str) –
raise_error (bool) –
local_options (Dict[str, Any] | None) –

recv_coords(coords=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.
Return type:: None

recv_elements(elements=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=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.
Return type:: None

recv_multiplicity(multiplicity=None)[source]

Receive the electronic multiplicity through MDI

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

recv_natoms(natoms=None)[source]

Receive the number of atoms in the system through MDI and create a new molecule with them

Parameters:: natoms (int, optional) – New number of atoms. If None, receive through MDI.
Return type:: None

recv_total_charge(charge=None)[source]

Receive the total system charge through MDI

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

run_energy()[source]

Return type:: None

send_coords()[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()[source]

Send the total energy through MDI

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

send_forces()[source]

Send the nuclear forces through MDI

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

send_masses()[source]

Send the nuclear masses through MDI

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

send_multiplicity()[source]

Send the electronic multiplicity through MDI

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

send_natoms()[source]

Send the number of atoms through MDI

Returns:: natom – Number of atoms
Return type:: int

send_node()[source]

Send the name of the current node through MDI

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

send_total_charge()[source]

Send the total system charge through MDI

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

start()[source]

Receive commands through MDI and respond to them as defined by the MDI Standard

Return type:: None

stop()[source]

Stop listening for MDI commands

Return type:: None

update_molecule(key, value)[source]

Update the molecule

Parameters:

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