SPIN_POLARIZATION

Tags: Quantum Mechanics DFT Plane Wave DFT

Exchange spin polarization information.

<SPIN_POLARIZATION

Receive spin polarization setting.

Datatype: MDI_INT
Quantity: 1
Format: A value of 0 indicates that simulations will be performed in a non-spin-polarized manner. A value of 1 indicates that simulations will be performed in a spin-polarized manner, within the local spin density approximation (LSDA). A value of 2 indicates that simulations will be performed in a spin-polarized, noncollinear manner.

The engine sends a value that indicates the manner in which it is currently simulating spin polarization. This command is typically intended for use with plane wave DFT engines.

Examples

Python

import mdi

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

# receive the spin polarization setting from the engine
mdi.MDI_Send_Command("<SPIN_POLARIZATION", mdi_engine)
spin_polarization = mdi.MDI_Recv(1, mdi.MDI_INT, mdi_engine)

C++

#include "mdi.h"

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

// create a buffer to hold the spin polarization setting
int spin_polarization;

// receive the spin polarization setting from the engine
MDI_Send_Command("<SPIN_POLARIZATION", mdi_engine);
MDI_Recv(&spin_polarization, 1, MDI_INT, mdi_engine);

>SPIN_POLARIZATION

Send spin polarization setting.

Datatype: MDI_INT
Quantity: 1
Format: A value of 0 indicates that simulations will be performed in a non-spin-polarized manner. A value of 1 indicates that simulations will be performed in a spin-polarized manner, within the local spin density approximation (LSDA). A value of 2 indicates that simulations will be performed in a spin-polarized, noncollinear manner.

The driver sends a value that indicates the manner in which spin polarization should be simulated by the engine. This command is typically intended for use with plane wave DFT engines.

Examples

Python

import mdi

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

# send the spin polarization setting to the engine
mdi.MDI_Send_Command(">SPIN_POLARIZATION", mdi_engine)
mdi.MDI_Send(1, 1, mdi.MDI_INT, mdi_engine)

C++

#include "mdi.h"

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

// send the spin polarization setting to the engine
int spin_polarization = 1;
MDI_Send_Command(">SPIN_POLARIZATION", mdi_engine);
MDI_Send(&spin_polarization, 1, MDI_INT, mdi_engine);