Zheyong Fan

generalize dump_exyz and remove other dump commands

23

Not urgent, but need to do this at some point.

Although MSD is mathematically equivalent to VAC, adding a `compute_msd` command will be very helpful, as it does not require a small time interval.

Good for melting point calculation.

This will be our major goal for GPUMD-v3.5.

Deposit atom to the system one by one. This was asked by Keke Song. I record it here.

Someting like ``` type 3 C H O e0 -200 -100 -300 # isolated-atom energies for the above species from your DFT calculations ``` This will be good for data...

adding charges to NEP

6

Many users hope to have this feature. How to set up the charges: * Fixed charges? * let the user to specify? * let SNES to optimize? * Dynamic charges?...

add force due to external electric field

1

Users requested to be able to add force $q_i \mathbf{E}$ to atom $i$.

typewise cutoffs

2

* In this PR, I propose to make the NEP cutoffs (radial and angular) and the ZBL cutoffs (outer and inner) type (species) dependent. They will be calculated based on...

Try the idea of descriptor products usage: ``` version 5 l_max ``` `lmax_3body` must be 4, which gives 4 angular terms for each radial function. `lmax_quadratic` can be up to...