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deepmodeling / abacus-develop

An electronic structure package based on either plane wave basis or numerical atomic orbitals.
http://abacus.ustc.edu.cn
GNU Lesser General Public License v3.0
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md_type and md_thermostat two parameters of md may need to be improved #2170

Closed kirk0830 closed 1 year ago

kirk0830 commented 1 year ago

Background

commonly it is suggested to set ensemble and thermostat/barostat for MD separately. However presently the way to control ensemble and thermostat in abacus is somewhat entangled.

Describe the solution you'd like

A more reasonable choice may be: keyword: mdtype options: -1: FIRE (for relax); 0: NVE; 1: NVT; 2: NPT (Nose-Hoover style); 3: Langevin dynamics (NVT); 4: MSST (ps.: I am not sure if the option-2 exactly means Nose-Hoover thermostat and barostat. If so, it is better to move it to option list of keyword md_thermostat. I also notice that there is another parameter names mdpmode, while if set it as 0, NVT ensemble is activated. There's something redundant.) keyword: md_thermostat options: 'anderson', 'berendsen', 'rescaling', 'rescale_v' and 'nose-hoover'

Additional Context

No response

dyzheng commented 1 year ago

@YuLiu98 can you help for this issue？