LATTICE

Send lattice point charges.

>LATTICE

Send lattice point charges

Datatype: MDI_DOUBLE
Quantity: NLATTICE
Format: Sequentially ascending order of lattice charge index.

This command, along with the >NLATTICE and >CLATTICE commands, allows the driver to assign a lattice of point charges to an engine, which incorporates the effects of these charges in all further calculations. After sending this command, the driver sends the charges of each of the point charges to the engine. Prior to sending this command, the driver must have set the number of point charges using the >NLATTICE command. This command is primarily intended for use with gas-phase quantum mechanics codes. For an alternative command that is more appropriate for plane wave quantum mechanics codes, see the >POTENTIAL command.

Examples

Python

import mdi

# connect to the engine
mdi_engine = mdi.MDI_Accept_Communicator()

# send nlattice points to the engine
nlattice = 10
mdi.MDI_Send_Command(">NLATTICE", mdi_engine)
mdi.MDI_Send(nlattice, 1, mdi.MDI_INT, mdi_engine)

# create a list of lattice point charges

# send the lattice point charges to the engine
mdi.MDI_Send_Command(">LATTICE", mdi_engine)
mdi.MDI_Send(lattice_charges, NLATTICE, mdi.MDI_DOUBLE, mdi_engine)

C++

#include "mdi.h"
#include <vector>

// connect to the engine
MDI_Comm mdi_engine = MDI_Accept_Communicator();

// send nlattice points to the engine
int nlattice = 10;
MDI_Send_Command(">NLATTICE", mdi_engine);
MDI_Send(&nlattice, 1, MDI_INT, mdi_engine);

// create a buffer to hold the lattice point charges
std::vector<double> lattice_charges(NLATTICE);

// fill the lattice point charges with some values

// send the lattice point charges to the engine
MDI_Send_Command(">LATTICE", mdi_engine);
MDI_Send(lattice_charges.data(), NLATTICE, MDI_DOUBLE, mdi_engine);