CELL

Exchange cell vectors for simulation boxes.

<CELL

Receive cell vectors.

Datatype: MDI_DOUBLE
Quantity: 9
Units: Bohr

Format: The first 3 values correspond to the x, y, and z values, respectively, of the first cell vector. The next 3 values correspond to the x, y, and z values, respectively, of the second cell vector. The next 3 values correspond to the x, y, and z values, respectively, of the third cell vector.

The engine sends a set of cell vectors to the driver.

Examples

Python

import mdi

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

# receive the cell vectors from the engine
mdi.MDI_Send_Command("<CELL", mdi_engine)
cell = mdi.MDI_Recv(9, mdi.MDI_DOUBLE, mdi_engine) 

Python (NumPy)

import mdi
import numpy as np

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

# create a buffer to hold the cell vectors
cell = np.zeros(9, dtype=float)

# receive the cell vectors from the engine
mdi.MDI_Send_Command("<CELL", mdi_engine)
mdi.MDI_Recv(9, mdi.MDI_DOUBLE, mdi_engine, buf=cell)

C++

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

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

// make a buffer to hold the cell vectors 
std::vector<double> cell(9);

// receive the cell vectors from the engine
MDI_Send_Command("<CELL", mdi_engine);
MDI_Recv(cell.data(), 9, MDI_DOUBLE, mdi_engine);

>CELL

Send cell vectors to resize simulation cell.

Datatype: MDI_DOUBLE
Quantity: 9
Units: Bohr

Format: The first 3 values correspond to the x, y, and z values, respectively, of the first cell vector. The next 3 values correspond to the x, y, and z values, respectively, of the second cell vector. The next 3 values correspond to the x, y, and z values, respectively, of the third cell vector.

The driver sends a set of cell vectors to the engine, which resizes its simulation cell to the dimensions specified by the cell vectors.

Examples

Python

import mdi

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

# create a list of cell vectors
cell = [1.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 1.0]

# send the cell vectors to the engine
mdi.MDI_Send_Command(">CELL", mdi_engine)
mdi.MDI_Send(cell, 9, mdi.MDI_DOUBLE, mdi_engine)

Python (NumPy)

import mdi
import numpy as np

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

# create an array of cell vectors
cell = np.array([1.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 1.0], dtype=float)

# send the cell vectors to the engine
mdi.MDI_Send_Command(">CELL", mdi_engine)
mdi.MDI_Send(cell, 9, mdi.MDI_DOUBLE, mdi_engine)

C++

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

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

// create a vector of cell vectors
std::vector<double> cell = {1.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 1.0};

// send the cell vectors to the engine
MDI_Send_Command(">CELL", mdi_engine);
MDI_Send(cell.data(), 9, MDI_DOUBLE, mdi_engine);