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mzjb / DeepH-pack

Deep neural networks for density functional theory Hamiltonian.
GNU Lesser General Public License v3.0
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The problem during the inference stage #24

Closed newplay closed 1 year ago

newplay commented 1 year ago

  1. During the inference stage, is it possible to only execute task 5 and save tasks 1-4 as files for reading?Are there any parameters provided to achieve this function?

  2. When I set the band.json file, when which_k = 0, it means to use one thread to calculate all k points. Does which_k = [0,1,2,3,4,5] mean that I use one thread to calculate the first 0-5 k points? Will which_k=[0] calculate all k points or only the first k point?

Thank you for your response. tzuching

mzjb commented 1 year ago

  1. Yes, it is possible. Results obtained from each task is saved as files automatically.

  2. which_k cannot be a list for now. which_k = 1 calculates the 1st k-point. One can run a bash script to calculate multiple k-points in parallel. Just to mention, a new script for calculating bands will be released soon. It can use multiple threads to calculate one k-point.

newplay commented 1 year ago

Thank you , I would try to do better. tzuching