POTENTIAL

Send potential grid values.

>POTENTIAL

Send potential grid values.

Datatype: MDI_DOUBLE
Quantity: NPOTENTIAL

The driver sends an set of values to the engine that correspond to a potential on a grid. If an scf_command command is later issued, this potential will be incorporated into the SCF calculation as an external potential.

Before sending this command, the driver must have first sent the number of grid points used to represent the potential via the >NPOTENTIAL command. It is also necessary that the driver send the Cartesian coordinates of the grid points via the >CPOTENTIAL command prior to any subsequent scf_command command.

Examples

Python

import mdi

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

# send the number of potential grid points to the engine
npotential = 10
mdi.MDI_Send_Command(">NPOTENTIAL", mdi_engine)
mdi.MDI_Send(npotential, 1, mdi.MDI_INT, mdi_engine)

# create a list of potential grid points with npotential elements

# send the potential grid points to the engine
mdi.MDI_Send_Command(">POTENTIAL", mdi_engine)
mdi.MDI_Send(potential, npotential, mdi.MDI_DOUBLE, mdi_engine)

C++

#include "mdi.h"

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

// send the number of potential grid points to the engine
int npotential = 10;
MDI_Send_Command(">NPOTENTIAL", mdi_engine);
MDI_Send(&npotential, 1, MDI_INT, mdi_engine);

// create vector of the potential grid points with npotential elements

// send the potential grid points to the engine
MDI_Send_Command(">POTENTIAL", mdi_engine);
MDI_Send(&potential, npotential, MDI_DOUBLE, mdi_engine);