Qiming Sun
Qiming Sun
You can edit the `CMakeLists.txt`, https://github.com/sunqm/libcint/blob/master/CMakeLists.txt#L73 , keep the necessary files.
Should have been fixed by PR #478
Are there any other errors in the output? such as "named symbol not found"
Is cutensor installed in your system? Without cutensor, the density fitting code would cause OOM sometimes. For molecules of this size, you can just use the normal `rks.RKS(mol)` and its...
In current version, you can run ``` from gpu4pyscf.properties.shielding import eval_shielding mf = mol.RKS().to_gpu().run() eval_shielding(mf) ```
https://github.com/pyscf/gpu4pyscf/blob/abfae48a3e4dff6176cf174b61b600ffbb13c8f6/gpu4pyscf/tdscf/_lr_eig.py#L1072 GS orthogonal for subspace by default
To use features implemented only in the PySCF CPU code, you can call `.to_cpu()` method of the mf object to convert GPU instances into PySCF instances. The converted object can...