Add deepks_out_freq_elec for outputting deepks labels during electronic steps #6325
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…bel_Elec" when needed
…mplify the process
…with other outputs
mohanchen
approved these changes
Jun 21, 2025
mohanchen
reviewed
Jun 21, 2025
mohanchen
added
Features Needed
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Add a paramter
deepks_out_freq_elecfor outputting deepks labels during electronic stepsWhen
deepks_out_freq_elecis greater than 0, print labels and descriptors for DeePKS in OUT.${suffix}/DeePKS_Labels_Elec perdeepks_out_freq_elecelectronic iterations, with suffix_e*to distinguish different steps. For example, file names can be OUT.${suffix}/DeePKS_Labels_Elec/etot_e2.npy, OUT.${suffix}/DeePKS_Labels_Elec/etot_e3.npy and so on. Files of the first electronix step will not output due to the absence of dm. Often used withdeepks_out_labelsequals 1.Also add tests and doc.