Feature : Add deepks_v_delta, which can help to train DeepKS model with loss term about Hamiltonian, psi and band #4594
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…erm 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.
mohanchen
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source/module_hamilt_lcao/module_deepks/LCAO_deepks_interface.cpp
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…ng GlobalV::NLOCAL in out_deepks_labels
mohanchen
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source/module_hamilt_lcao/module_deepks/LCAO_deepks_interface.cpp
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source/module_hamilt_lcao/module_deepks/LCAO_deepks_interface.cpp
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mohanchen
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Jul 12, 2024
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Reminder
Linked Issue
Fix #2805
Unit Tests and/or Case Tests for my changes
Case Tests: tests/deepks/603_NO_deepks_H2O_v_delta_1 and 603_NO_deepks_H2O_v_delta_2
What's changed?
Enable outputting files required by v_delta label for DeePKS training
Any changes of core modules? (ignore if not applicable)
I call a new function save_h_mat in the update_pot function of the esolver_ks_lcao.cpp to save the Hamiltonian matrix.