Feature : Add deepks_v_delta, which can help to train DeepKS model with loss term about Hamiltonian, psi and band. #2806
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…rm about Hamiltonian, psi and band. When deepks_out_labels equals 1 , it can output labels about Hamiltonian. Meanwhile, it will output v_delta_precalc when deepks_v_delta equals 1, and output psialpha and grad_evdm to save disk memory when deepks_v_delta equal 2. Add tests for deepks_v_delta equals 1 and 2.
…rm about Hamiltonian, psi and band. When deepks_out_labels equals 1 , it can output labels about Hamiltonian. Meanwhile, it will output v_delta_precalc when deepks_v_delta equals 1, and output psialpha and grad_evdm to save disk memory when deepks_v_delta equal 2. Add tests for deepks_v_delta equals 1 and 2.
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Looks good to me. |
hongriTianqi
suggested changes
Aug 10, 2023
| @@ -362,4 +382,56 @@ void LCAO_Deepks::del_orbital_pdm_shell(const int nks) | |||
| return; | |||
| } | |||
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| void LCAO_Deepks::init_v_delta_pdm_shell(const int nks,const int nlocal) | |||
There was a problem hiding this comment.
Please add unit test for newly added functions.
There was a problem hiding this comment.
New integrate tests has covered the function.
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There are many newly added functions, they will reduce the coverage rate of unit tests.
dyzheng
requested changes
Aug 10, 2023
dyzheng
approved these changes
Sep 11, 2023
hongriTianqi
suggested changes
Sep 11, 2023
| @@ -362,4 +382,56 @@ void LCAO_Deepks::del_orbital_pdm_shell(const int nks) | |||
| return; | |||
| } | |||
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| void LCAO_Deepks::init_v_delta_pdm_shell(const int nks,const int nlocal) | |||
There was a problem hiding this comment.
There are many newly added functions, they will reduce the coverage rate of unit tests.
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Will PR again in the near future |
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#2805