LATTICE_FORCES

Receive lattice forces.

<LATTICE_FORCES

Receive lattice forces on lattice charges.

Datatype: MDI_DOUBLE
Quantity: 3 * NLATTICE
Format: Sequentially ascending order of lattice charge index, with the forces for each individual lattice charge being provided in xyz order.

If the engine is at the @DEFAULT node, it calculates and sends the forces on any lattice charges (which must have previously assigned with the >LATTICE command) to the driver. Prior to sending this command, the driver must have set the number, coordinates, and magnitudes of the lattice charges using the >NLATTICE, >CLATTICE, and >LATTICE commands. These forces must include only electrostatic interactions between the lattice charges and the atomic nuclei, and between the lattice charges and any electrons. They must not include electrostatic interactions between the lattice charges and other lattice charges. If the engine has previously calculated these forces, and no intervening commands from the driver could have changed the forces, the engine is permitted to send the previously calculated forces instead of recalculating them. If the engine is not at the @DEFAULT node, it sends its most recently calculated lattice forces to the driver. This command is primarily intended for use with gas-phase quantum mechanics codes.

Examples

Python

import mdi
# connect to the engine

mdi_engine = mdi.MDI_Accept_Communicator()

# get lattice information
lattice = # some array of lattice charges
clattice = # some array of lattice charge coordintaes
nlattice = len(lattice)

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

# send the lattice coordinates to the engine
mdi.MDI_Send_Command(">CLATTICE", mdi_engine)
mdi.MDI_Send(clattice, 3*nlattice, mdi.MDI_DOUBLE, mdi_engine)

# send the lattice charges to the engine
mdi.MDI_Send_Command(">LATTICE", mdi_engine)
mdi.MDI_Send(clattice, nlattice, mdi.MDI_DOUBLE, mdi_engine)

# receive the lattice forces from the engine
lattice_forces = mdi.MDI_Recv(3*nlattice, mdi.MDI_DOUBLE, mdi_engine)

C++

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

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

// get lattice information
std::vector<double> lattice; // some vector of lattice charges

std::vector<double> clattice; // some vector of lattice charge coordinates

int nlattice = lattice.size();

// send the number of lattice points to the engine
MDI_Send_Command(">NLATTICE", mdi_engine);
MDI_Send(nlattice, 1, MDI_INT, mdi_engine);


// send the lattice coordinates to the engine
MDI_Send_Command(">CLATTICE", mdi_engine);
MDI_Send(clattice, 3*nlattice, MDI_DOUBLE, mdi_engine);


// send the lattice charges to the engine
MDI_Send_Command(">LATTICE", mdi_engine);
MDI_Send(clattice, nlattice, MDI_DOUBLE, mdi_engine);

// receive the lattice forces from the engine
std::vector<double> lattice_forces(3*nlattice);
MDI_Send_Command("<LATTICE_FORCES", mdi_engine);
MDI_Recv(lattice_forces.data(), 3*nlattice, MDI_DOUBLE, mdi_engine);