Closed Christian48596 closed 1 year ago
Made some small fixes, and now it's able to run the three different models and produces reasonable results. The model can be chosen by the input parameter
WaveFunction {
nuclear_model = 3 # 1=HFYGB, 2=Sphere, 3=Gaussian
}
Patch coverage: 5.34
% and project coverage change: -0.23
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Superseeded by #453
Introduced 3 models for finite charge nucleus and modified the actual finite charge nucleus model to consider many atom system.
It is early to be merged to master. I am working on reading of parameters by json file.