NPOTENTIAL#

Send the number of potential grid points.

>NPOTENTIAL#

Send number of potential grid points

Datatype: MDI_INT
Quantity: 1

The driver sends the number of grid points it is using to represent a potential on a grid. This command is intended to be used in conjuction with the >CPOTENTIAL and >POTENTIAL commands; these three commands enable a driver to set an external potential that is incorporated into a subsequent scf_command command. See the >POTENTIAL command for more details.

Examples#

Python

import mdi

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

# set the number of potential points
npotential = 10

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

C++

#include "mdi.h"

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

// create a variable for the number of potential grid points
int npotential = 10

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