compute_dpdt

This keyword can be used to calculate the time derivative of the polarizability via the dot product between the Born effective charge (BEC) and the velocity. The keyword is only meaningful for a simulation with the qNEP model trained with target BEC values. The results will be written to the file dpdt.out.

Syntax

This keyword has 1 parameter:

compute_dpdt <sampling_interval>

Here,

• sampling_interval is the sampling interval for calculating the time derivative of the polarizability.

Examples

Example 1

compute_dpdt 5

This means to calculate the time derivative of the polarizability every 5 time steps.