CDENSITY

Tags: Quantum Mechanics

Exchange Cartesian coordinates for grid points.

<CDENSITY

Receive Cartesian coordinates for grid points.

Datatype: MDI_DOUBLE
Quantity: 3 * NDENSITY
Units: Bohr

The engine sends the Cartesian coordinates of a set of grid points. This command is intended to be used in conjuction with the <NDENSITY and <DENSITY commands; these three commands enable a driver to acquire the electronic density distribution of an engine in a grid representation. See the <DENSITY command for more details.

Examples

Python

import mdi

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

# retrieve the number of grid points
mdi.MDI_Send_Command("<NDENSITY", mdi_engine)
ndensity = mdi.MDI_Recv(1, mdi.MDI_INT, mdi_engine)

# receive the Cartesian coordinates of the grid points
mdi.MDI_Send_Command("<CDENSITY", mdi_engine)
cdensity = mdi.MDI_Recv(3*ndensity, 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 grid points
mdi.MDI_Send_Command("<NDENSITY", mdi_engine)
ndensity = mdi.MDI_Recv(1, mdi.MDI_INT, mdi_engine)

# create a buffer to hold the Cartesian coordinates of the grid points
cdensity = np.zeros(3*ndensity, dtype=float)

# receive the Cartesian coordinates of the grid points
mdi.MDI_Send_Command("<CDENSITY", mdi_engine)
mdi.MDI_Recv(3*ndensity, mdi.MDI_DOUBLE, mdi_engine, buf=cdensity)

C++

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

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

// receive the Cartesian coordinates of the grid points
int ndensity;
MDI_Send_Command("<NDENSITY", mdi_engine);
MDI_Recv(&ndensity, 1, MDI_INT, mdi_engine);

// create a vector to hold the Cartesian coordinates of the grid points
std::vector<double> cdensity(3*ndensity);

// receive the Cartesian coordinates of the grid points
MDI_Send_Command("<CDENSITY", mdi_engine);
MDI_Recv(cdensity.data(), 3*ndensity, MDI_DOUBLE, mdi_engine);