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NRL update #57
NRL update #57
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QG-phy
commented
Dec 27, 2023
- update the NRL to support both v0 and v1 version of the overlap formula in NRL TB.
- add a new tool to automatically transfer the NRLTB parameter file to the json checkpoint for dptb.
- add the example of Cu
- update the example of Si with both sp and spd models.
@@ -35,15 +35,14 @@ def __init__(self, functype='varTang96',overlap=False) -> None: | |||
self.num_paras = 2 | |||
assert hasattr(self, 'powerlaw') | |||
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elif functype == 'NRL': | |||
elif re.search("NRL",functype): |
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这边原来"=="会出啥问题嘛
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你应该也看到了,我为了兼容两种版本的NRL, 在input json里面指定模式的时候,NRLv0 和NRLv1 两种字段。这样的改成正则的判断是否是NRL就可以兼容这两种。最小变动。
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if not "skfunction" in input_nrl['model_options'].keys(): | ||
input_nrl['model_options']['skfunction'] = {} | ||
input_nrl['model_options']['skfunction']['sk_cutoff'] = Rcut * bohr2ang |
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这边会给cutoff decay等重新赋值,那输入input.json 里的值是可以随便设的?
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是的,可以随便。这些参数在NRL的本身的模型参数已经指定了。因此在读入NRL文件之后,就直接进行单位转换,然后赋值到input里面一步到位最合适了。
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事实上,我们的ckpt.json模型,单独的一个json是不能够作为模型使用的。必须搭配对应的input json 所以我想可能json的模型或许可以更新一下,既要有formula的参数数值,也要包含一些设置的参数,比如cutoff decay这些。