Enable model training on Hamiltonian matrix, wavefunction coefficients and energy levels. Supporting for mixed training. Enable some output.#85

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xuan112358 wants to merge 13 commits intodeepmodeling:developfrom xuan112358:develop-H

+562-31

Commits on Dec 16, 2024

Enable adding Hamiltonian loss in loss function.
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Enable psi loss in loss function.
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Add another v_delta_precalc calculation method.
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Not calculate all the v_delta_precalc in the beginning. Calculate it when needed. This can save the largest memory needed.
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Enable band loss in loss function. Set band_factor and band_occ in params.yaml : train_input : train_args.
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Enable output detail test loss for each loss term. Set display_detail_test=True in params.yaml : train_input : train_args. The factors for these output test loss terms are all one.
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Enable output train & test loss for systems with different atoms. Set display_natom_loss=True in params.yaml : train_input : train_args. Useful for mixed training.
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Enable dividing energy loss with n_atom or n_atom^2. Set energy_per_atom=1/2 in params.yaml : train_input : train_args. energy_per_atom=2 is more often used in mixed training.
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Enable different psi_occ & band_occ for systems with different atoms. Set psi_occ/band_occ as map, with n_atom as key and corresponding psi_occ/band_occ number as value.
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Enable vd_divide_by_nlocal to make v_delta loss similar in magnitude for systems with different number of atoms. Set vd_divide_by_nlocal=True in params.yaml : train_input : train_args.
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Enable density matrix loss in loss function. Set density_m_factor and density_m_occ in params.yaml : train_input : train_args. This loss term may have more physical implications than psi loss.
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Commits on Dec 19, 2024