Chen Nuo

> Multiwin Maybe that's a typo—could it be Multiwfn instead?

>  > > Another one This is CPU lcao, different from the first PW GPU. The PW_OW_GPU is undergoing a refactor process and still has bug when output wfc...

I have submitted a PR #6022 to pop warning for failed mat decomposition in genelpa `elpa_new_complex.cpp`. Does it help in this case?

@kirk0830 The `pseudo_rcut` parameter does have a strong impact on the results on some certain pseudo libraries(PseudoDojo v0.4), and I found that it will yield rather different results when setting...

@kirk0830 According to @zhubonan and acwf-related discussions of aiida team, for PseudoDojo the long-range data beyond a certain radius are not relavent and may contain errors. This part of data...

We are currently working with [Automated Interactive Infrastructure and Database for Computational Science — AiiDA documentation](https://www.aiida.net/) and its ABACUS plugin [MCresearch/aiida-abacus: AiiDA plugin for ABACUS](https://github.com/MCresearch/aiida-abacus). AiiDA makes it easy to...

Some test results comparing EOS of ABACUS to Quantum Espresso trimming PseudoDojo-v0.4 at 6.0 Bohr. 1. pseudo_rcut = default  2. pseudo_rcut = 6.0  Tests show that `pseudo_mesh` has...

I'll try to create a PR to change `hpsi_func` interface in `hsolver` to solve this issue.

As suggested by @Qianruipku, sometimes one may want to store the result of HX in a temporary array. We will have a further discussion on this.

I will try to refactor `hpsi_func` to be called as hpsi(X, HX, leading dimension, n_vectors), where X and HX are exactly the address to read and write from, so that...