Add new (short range) potentials and improve ADMPPmeForce by allowing external jit #14
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…f, dmp_es, dmp_disp) Add support for CutoffPeriodic for DispPme and Pme forces.
for mbpol water model
…urpose) Otherwise covalent_map[pairs[:, 0], pairs[:, 1]] leads to error when jit
Conflicts: dmff/api.py dmff/settings.py
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Add the following features:
Add the following potentials in API:
ADMPDispPmeGenerator
QqTtDampingGenerator
SlaterDampingGenerator
SlaterExGenerator
SlaterSrEsGenerator(SlaterExGenerator)
SlaterSrPolGenerator(SlaterExGenerator)
SlaterSrDispGenerator(SlaterExGenerator)
SlaterDhfGenerator(SlaterExGenerator)
ADMPDispPme is the bare C6/C8/C10 terms, and others are short range damping and slater-type terms.
Enable the use of CutoffPeriodic options for ADMP dispersion and electrostatic/induction (the lpme tag in ADMP forces)
Change the way how buffer pairs (pairs that buffer the pair list size) are dealt. Allowing external jit
Allow the use of fixed number of iterations for induced dipole calculation, by adding the new tag "steps_pol" in ADMPPmeForce. This is also important for external jit.