... | @@ -101,12 +101,18 @@ Usage: ./dpca2wdata-hard prefix |
... | @@ -101,12 +101,18 @@ Usage: ./dpca2wdata-hard prefix |
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# st-wslda related tools
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# st-wslda related tools
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## wdata2checkpoint
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## wdata2checkpoint
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*Purpose*: Converts W-DATA results into checkpoint file than can be used as starting point for self-consistent process.
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*Purpose*: Converts W-DATA results into a checkpoint file that can be used as starting point for the self-consistent process.
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```bash
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```bash
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Usage: ./wdata2checkpoint file.wtxt outprefix
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Usage: ./wdata2checkpoint file.wtxt outprefix
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or
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or
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Usage: ./wdata2checkpoint file.wtxt outprefix cycleid
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Usage: ./wdata2checkpoint file.wtxt outprefix cycleid
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or
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Usage: ./wdata2checkpoint file.wtxt outprefix cycleid ec
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or
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Usage: ./wdata2checkpoint file.wtxt outprefix cycleid ec temperature
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file.wtxt - metadata file
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file.wtxt - metadata file
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outprefix - checkpoint will be written to outprefix
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outprefix - checkpoint will be written to outprefix
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cycleid - use given cycleid to create checkpoint file, default: cycleid=last cycle
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cycleid - use given cycleid to create checkpoint file, default: cycleid=last cycle
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ec - absolute value, default: ec=pi^2/(2*dx^2)
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temperature - in eF units, default: temperature=0
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``` |
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``` |
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