update abacus-scf generator #575
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AnguseZhang
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Oct 19, 2021
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Thanks for your improvement! I only have one question left by @amcadmus in previous PR's conservation. "What is the reason of removing "pw"? does the current implementation support both pw and atomic basis?"
Yes. I examined the output of SCF and MD output format of both pw and lcao, and both of them are in the same format. Therefore I removed the 'pw' tag. |
wanghan-iapcm
approved these changes
Oct 20, 2021
| @@ -131,17 +131,29 @@ | |||
| "fp_task_max": 30, | |||
| "fp_task_min": 8, | |||
| "fp_pp_path": ".", | |||
| "fp_pp_files": [ "H_HSCV_PBE-1.0.UPF","C_HSCV_PBE-1.0.UPF"], | |||
| "fp_pp_files": [ "./H_HSCV_PBE-1.0.UPF","./C_HSCV_PBE-1.0.UPF"], | |||
| "user_fp_params":{ | |||
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We may consider generating abacus input from a template file in a future PR.
Cloudac7
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to Cloudac7/dpgen
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Dec 1, 2021
* update abacus_scf * add new parameters in test cases * add assertion info
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Add some parameters in generating INPUT and STRU file for ABACUS.