Description
I would like to evaluate finite size effects.
Concerning the correction to the potential, I can use MPC.
If I set in input
<pairpot name="ElecElec" type="coulomb" source="e" target="e" /> <pairpot type="MPC" name="MPC" source="e" target="e" ecut="30.0" physical="no"/>
then the local energy is calculated using the Ewald ElecElec interaction.
The correction is given my MPC-ElecElec.
I can use the tool qmca to have the value and associated error of MPC and ElecElec, separately, but not of the difference (which would have a much smaller error, because of the correlation between the MPC and ElecElec fluctuations).
So, if I want to compute the MPC-ElecElec error I should write a script to do that.
Am I correct? Or is there some way to tell qmca or some other script to do that?
Concerning the kinetic correction:
As far as I understood, I cannot get the kinetic correction or the structure factor from the SoA version, because it not yet implemented. Thus, I should instead use the AoS version (which could have a bug in version v.3.8.0, issue #1995).
Which version of qmcpack is safe for those quantities (v.3.7.0 AoS)?