gpu4pyscf
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pyscf
A plugin to use Nvidia GPU in PySCF package
After updating gpu4pyscf to version 1.3.1 (and updating other dependent packages using pip), I get an error like the title. I'm getting the same error even when I create a...
Greetings to the team! I notice that smear add-on is not available for pbc open-shell calculation, such as KROKS. Hope that smearing method can be implemented in pbc open-shell calculation,...
Greetings to the team! Much obliged to this nice software. I am looking forward to the implementation of GPU acceleration for PBC system calculation. Hope all many-kpoints scf calculation can...
Hi everyone, I'm trying to run `gpu4pyscf 1.3.0` (installed from PyPI) on 2 GPUs, but I get an error when the initial Fock matrix is formed: ``` Traceback (most recent...
Dear all, I am new user in using gpu4pyscf. I run a small test, but I get an error: /home/gengzi/bin/deepmd-kit-3.0.0-cuda/lib/python3.12/site-packages/gpu4pyscf/lib/cutensor.py:139: UserWarning: using cupy as the tensor contraction engine. warnings.warn(f'using {contract_engine}...
I have some questions because I encountered some problems while using `gpu4pyscf.properties.polarizability`. I tested it with a simple molecule (H2O) in both RKS and UKS cases. (Similar errors occurred in...
I was trying to calculate HF energy for large molecule but SCF is not converging: code: mol = pyscf.M( atom=atom_string, basis='STO3G', output='./pyscf.log', verbose=6 ) hf = gpu4pyscf.scf.RHF(mol).to_gpu() hf_energy = hf.kernel()...
Hi, guys! Thanks for your work! It's really awesome and I'm trying to compute Hamilton from smiles. However, the gpu computed results is nan while the cpu can compute the...
