Description of work
Applied the correlation update to some dynamics jobs following #435. The approach that I'm that is proposed in the PR is similar to the correlation function defined in mcquarrie statistical mechanics.
An alternative truncation-type procedure would be different from the above (before taking the limit) since the window size $-T$ to $T$ decreases for increasing $\tau$.
A new option in the frames setting has been added "correlation frames". This gives you the resulting number of frames in your correlations function. E.g. With VACF if "correlation frames" is set to 5 you will have 5 time steps in your VACF.
For the default setting I set the correlation frames used to around half of the total frames available.
Angular Correlation
Spurious oscillation at long time are removed.
Before
After
DOS
Overall noise of the DOS is reduced.
Before
After
MSD
Some small oscillation at long time are removed. The new MSD appears linear at long times while the old scheme doesn't look straight for long times.
Before
After
PACF
Spurious oscillation at long time are removed.
Before
After
VACF
Spuriously increasing correlation a long times are removed.
Before
After
To test
Run one of the dynamics jobs and check everything is working correctly. Try changing the number of correlation frames and check that it works as expected.
Description of work Applied the correlation update to some dynamics jobs following #435. The approach that I'm that is proposed in the PR is similar to the correlation function defined in mcquarrie statistical mechanics.
An alternative truncation-type procedure would be different from the above (before taking the limit) since the window size $-T$ to $T$ decreases for increasing $\tau$.
A new option in the frames setting has been added "correlation frames". This gives you the resulting number of frames in your correlations function. E.g. With VACF if "correlation frames" is set to 5 you will have 5 time steps in your VACF.
For the default setting I set the correlation frames used to around half of the total frames available.
Angular Correlation Spurious oscillation at long time are removed.
Before
After
DOS Overall noise of the DOS is reduced.
Before
After
MSD Some small oscillation at long time are removed. The new MSD appears linear at long times while the old scheme doesn't look straight for long times.
Before
After
PACF Spurious oscillation at long time are removed.
Before
After
VACF Spuriously increasing correlation a long times are removed.
Before
After
To test Run one of the dynamics jobs and check everything is working correctly. Try changing the number of correlation frames and check that it works as expected.