CPOTENTIAL#

Send Cartesian coordinates of grid points.

>CPOTENTIAL#

Send Cartesian coordinates of grid points.

Datatype: MDI_DOUBLE
Quantity: 3 * NPOTENTIAL
Units: Bohr

The driver sends the Cartesian coordinates of a set of grid points. This command is intended to be used in conjuction with the >NPOTENTIAL 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. 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 values of the grid points via the >CPOTENTIAL command prior to any subsequent scf_command command.

Examples#

Python

import mdi
import numpy as np

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

# retrieve the number of atoms
mdi.MDI_Send_Command("<NATOMS", mdi_engine)
natoms = mdi.MDI_Recv(1, mdi.MDI_INT, mdi_engine)

# create a list of atomic core potentials using
# method appropriate for your use case.
cpotential = # some array of atomic core potentials

# send the atomic core potentials to the engine
mdi.MDI_Send_Command(">CPOTENTIAL", mdi_engine)
mdi.MDI_Send(cpotential, natoms, mdi.MDI_DOUBLE, mdi_engine)

Python (NumPy)

import mdi
import numpy as np

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

# retrieve the number of atoms
mdi.MDI_Send_Command("<NATOMS", mdi_engine)
natoms = mdi.MDI_Recv(1, mdi.MDI_INT, mdi_engine)

# create an array of atomic core potentials using
# method appropriate for your use case.
# Zeros shown here for example.
cpotential = np.zeros(natoms, dtype=float)

# send the atomic core potentials to the engine
mdi.MDI_Send_Command(">CPOTENTIAL", mdi_engine)
mdi.MDI_Send(cpotential, natoms, mdi.MDI_DOUBLE, mdi_engine)

C++

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

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

// retrieve the number of atoms
int natoms;
MDI_Send_Command("<NATOMS", mdi_engine);
MDI_Recv(&natoms, 1, MDI_INT, mdi_engine);

// create an vector of atomic core potentials
std::vector<double>