CLATTICE#
Send lattice coordinates.
>CLATTICE#
Send lattice coordinates.
Datatype: MDI_DOUBLE
Quantity: 3 * NLATTICE
Units: Bohr
Format: Sequentially ascending order of lattice charge index, with the coordinates for each individual lattice charge being provided in xyz order.
This command, along with the >NLATTICE and >LATTICE 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 coordinates 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#
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)
#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);