ELEMENTS

Exchange atomic element information.

>ELEMENTS

Send atomic numbers.

Datatype: MDI_INT
Quantity: NATOMS
Format: Sequentially ascending order of atomic index.

The driver sends a set of atomic numbers to the engine, which replaces the atomic number of each atom in its system with the values sent by the driver.

Examples

Python

import mdi

# 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 a list of atomic numbers
elements = # some array of atomic numbers

# send the atomic numbers to the engine
mdi.MDI_Send_Command(">ELEMENTS", mdi_engine)
mdi.MDI_Send(elements, natoms, mdi.MDI_INT, 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 a vector of atomic numbers
std::vector<int> elements(natoms);

// send the atomic numbers to the engine
MDI_Send_Command(">ELEMENTS", mdi_engine);
MDI_Send(elements.data(), natoms, MDI_INT, mdi_engine);

<ELEMENTS

Receive atomic numbers.

Datatype: MDI_INT
Quantity: NATOMS
Format: Sequentially ascending order of atomic index.

The engine sends the atomic number of each atom in its system to the driver.

Examples

Python

import mdi

# 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)

# receive the atomic numbers from the engine
mdi.MDI_Send_Command("<ELEMENTS", mdi_engine)
elements = mdi.MDI_Recv(natoms, mdi.MDI_INT, 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 a buffer to hold the atomic numbers
std::vector<int> elements(natoms);

// receive the atomic numbers from the engine
MDI_Send_Command("<ELEMENTS", mdi_engine);
MDI_Recv(elements.data(), natoms, MDI_INT, mdi_engine);