lunasea

fix #2881 #### Step 1 Now EXX calculation can also use symmetry to reduce k-points! I've tested a few cases: `examples/hse/lcao_Si2` and `tests/integrate/81x_NO_LT_${brav}`, the results seem to be reasonable. Welcome...

LR-TDDFT Implementation

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### What's this issue for? - updating new developments - asking questions - being linked when modifying the existing code for the new feature ### Problem 1: How can we...

Fix https://github.com/deepmodeling/abacus-develop/issues/2881 **Caution: #4830 and https://github.com/abacusmodeling/LibRI/pull/4 should be merged before merging this PR !!!** --- Step 1 Now EXX calculation can also use symmetry to reduce k-points! I've tested a...

Problems about `out_mat_dh` and `Gint::cpu_dvlocal_interface`

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### Details 1. It seems that `out_mat_dh` calculates only the Pulay term $\braket{\phi|H|d\phi}$ while the Hellmann-Feynman term $\braket{\phi|dH|\phi}$ is missing? (see the implementation in `sparse_format::cal_dH`) 2. In `Gint::cpu_dvlocal_interface` (only used...

Discrepancy between gamma_only=1 and gamma_only =0 with k-111

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### Describe the bug See the logs in the .zip file. "gamma" means `gamma_only 1` in INPUT file, while "k111" means `gamma_only 0` with such a KPT file: ``` K_POINTS...

Segment fault from zero-size RI::Tensor in PCA

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### Describe the bug example (provided by @YuLiu98): [abfs-pca-zero-size-tensor.tar.gz](https://github.com/user-attachments/files/16969863/abfs-pca-zero-size-tensor.tar.gz) The LibRI data container `RI::Tensor` does not support zero size in design (the member `data` of type `std::shared_ptr` will be nullptr,...

Refactor: Unify the interfaces of Pulay terms of force and stress

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### Why need this change To implement the analytical gradient of LR-TDDFT, we need to calculate:  where $(T+D^{Z})$ is a density matrix different from the ground-state (GS) one, and...

XC energy is not zero when dft_functional=hf and nspin=2

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### Describe the bug The function `v_xc` returns non-zero `etxc` when `dft_functional=hf and nspin=2`. The bug may lie in `grad_corr`: https://github.com/deepmodeling/abacus-develop/blob/e5768eca2a2bac46b216822edd5ed3c51d084555/source/module_hamilt_general/module_xc/xc_functional_vxc.cpp#L173 `etxc` before this line is 0, but become non-zero...

Thanks @PeizeLin @Fisherd99 for finding the bug. Please cherry-pick this commit into develop branch after merging.