TOTCHARGE#
Exchange total charge information
>TOTCHARGE#
Send total system charge
Datatype: MDI_DOUBLE
Quantity: 1
The driver sends a value for the total charge of the system, including electron and nuclear charges, to the engine, which adjusts the number of electrons present in its system to the value required to reproduce the value sent by the driver. This command is typically only appropriate for quantum mechanics engines. Engines that support this command are not required to support non-integer charges; they are permitted to produce an error message if the value received deviates by more than 10^-12 from an integer, and to otherwise round the value received to the nearest integer.
Examples#
import mdi
# connect to the engine
mdi_engine = mdi.MDI_Accept_Communicator()
# send the total charge of the system to the engine
mdi.MDI_Send_Command(">TOTCHARGE", mdi_engine)
mdi.MDI_Send(0.0, 1, mdi.MDI_DOUBLE, mdi_engine)
#include "mdi.h"
// connect to the engine
MDI_Comm mdi_engine = MDI_Accept_Communicator();
// send the total charge of the system to the engine
double totcharge = 0.0;
MDI_Send_Command(">TOTCHARGE", mdi_engine);
MDI_Send(&totcharge, 1, MDI_DOUBLE, mdi_engine);
<TOTCHARGE#
Receive total system charge
Datatype: MDI_DOUBLE
Quantity: 1
The engine sends the total charge of its system, including electron and nuclear charges, to the driver.
Examples#
import mdi
# connect to the engine
mdi_engine = mdi.MDI_Accept_Communicator()
# receive the total charge of the system from the engine
mdi.MDI_Send_Command("<TOTCHARGE", mdi_engine)
totcharge = mdi.MDI_Recv(1, mdi.MDI_DOUBLE, mdi_engine)
#include "mdi.h"
// connect to the engine
MDI_Comm mdi_engine = MDI_Accept_Communicator();
// create a buffer to hold the total charge of the system
double totcharge;
// receive the total charge of the system from the engine
MDI_Send_Command("<TOTCHARGE", mdi_engine);
MDI_Recv(&totcharge, 1, MDI_DOUBLE, mdi_engine)