FORCES#

Exchange atomic forces information.

>FORCES#

Send atomic forces.

Datatype: MDI_DOUBLE
Quantity: 3 * NATOMS
Units: Hartree/Bohr

Format: Sequentially ascending order of atomic index, with the forces for each individual atom being provided in xyz order.

The driver sends a set of atomic forces to the engine, which replaces its internal forces with the forces sent by the driver.

Examples#

Python

import mdi

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

# create an array of atomic forces

# send the atomic forces to the engine 
mdi.MDI_Send_Command(">FORCES", mdi_engine)
mdi.MDI_Send(forces, 3*natoms, 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 atomic forces
forces = np.zeros(3*natoms, dtype=float)

# send the atomic forces to the engine
mdi.MDI_Send_Command(">FORCES", mdi_engine)
mdi.MDI_Send(forces, 3*natoms, 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 atomic forces 

// send the atomic forces to the engine 
MDI_Send_Command(">FORCES", mdi_engine);
MDI_Send(forces.data(), 3*natoms, MDI_DOUBLE, mdi_engine);

<FORCES#

Receive atomic forces.

Datatype: MDI_DOUBLE
Quantity: 3 * NATOMS
Units: Hartree/Bohr

Format: Sequentially ascending order of atomic index, with the forces for each individual atom being provided in xyz order.

If the engine is at the @DEFAULT node, it calculates and sends its atomic forces to the driver. These forces include all force contributions, including the force contributions associated with any constraint algorithm (e.g. SHAKE, RATTLE, etc.). If the engine has previously calculated the atomic forces of the system, and no intervening commands from the driver could have changed the atomic forces, the engine is permitted to send the previously calculated atomic forces instead of recalculating them.

Examples#

Python

import mdi

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

# receive the atomic forces from the engine
mdi.MDI_Send_Command("<FORCES", mdi_engine)
forces = mdi.MDI_Recv(3*natoms, 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 atomic forces
forces = np.zeros(3*natoms, dtype=float)

# receive the atomic forces from the engine
mdi.MDI_Recv(3*natoms, mdi.MDI_DOUBLE, mdi_engine, buf=forces)

C++

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

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

// create a buffer to hold the atomic forces
std::vector<double> forces(3*natoms);

// receive the atomic forces from the engine
MDI_Send_Command("<FORCES", mdi_engine);
MDI_Recv(forces.data(), 3*natoms, MDI_DOUBLE, mdi_engine);

>+FORCES#

Send additional atomic forces.

Datatype: MDI_DOUBLE
Quantity: 3 * NATOMS
Format: Sequentially ascending order of atomic index, with the forces for each individual atom being provided in xyz order.

The driver sends a set of additional atomic forces to the engine, which adds these forces to its internal forces.

Examples#

Python

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

# create an array of additional atomic forces

# send the additional atomic forces to the engine
mdi.MDI_Send_Command(\">+FORCES\", mdi_engine)
mdi.MDI_Send(forces, 3*natoms, 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 additional atomic forces 

// send the additional atomic forces to the engine
MDI_Send_Command(">+FORCES", mdi_engine);
MDI_Send(forces.data(), 3*natoms, MDI_DOUBLE, mdi_engine);