@INIT_OPTG#

Initialize a geometry optimization.

@INIT_OPTG#

Go to @INIT_OPTG node.

The engine performs any initialization operations that are necessary before a geometry optimization can be performed, proceeding to the @INIT_OPTG node.

Note

This command may change the engine’s atomic coordinates under certain circumstances, such as if the SHAKE algorithm is used.

Examples#

Python

import mdi

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

# initialize a geometry optimization.
mdi.MDI_Send_Command("@INIT_OPTG", mdi_engine)

C++

#include "mdi.h"

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

// initialize a geometry optimization.
MDI_Send_Command("@INIT_OPTG", mdi_engine);