gpu4pyscf
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pyscf
A plugin to use Nvidia GPU in PySCF package
for gpu4pyscf/pop/esp.py It looks like you used `mol.atom_charges()` to get the atomic number in that code. However, when using ECP, the value obtained through `mol.atom_charges()` is not the same as...
Hi developers, I'm trying to implement TDDFT-ris with density fitting. In general, I need T_pqP, which is contraced through ``` " Puv, up,vq - > Ppq" , eri3c, coeff_p, coeff_q...
Some of [CUDA kernel functions](https://github.com/pyscf/gpu4pyscf/blob/master/gpu4pyscf/lib/gvhf-md/unrolled_md_j.cu#L5079) for MD J engine use shared memory more than 64 KB. Some Nvidia GPUs (even modern ones, such as CC 7.5) still only have 64...
`numint.py` contains the line ```python blksize = min(blksize, MIN_BLK_SIZE) ``` Now either `min` or `MIN` here should be replaced by `max`/`MAX` to make this correct. My suggestion is that it...
Hello, for your information: i found some small differences between the isotropic shieldings calculated with gpu4pyscf and pyscf (i know the experimental character of this calculations). I have shared a...
The future release of GPU4PySCF will adopt the Apache 2.0 license. This change was requested by a valued member of our community and aligns with our goal to foster broader...
After succesfully installing cuda, gpu4pscf und cutensor in my jupyter environment on my university hpc cluster i have problems running examples: /home/sthomas/.conda/envs/myjupyter/lib/python3.10/site-packages/cupy/_environment.py:370: UserWarning: CuPy failed to preload library (/home/sthomas/.conda/envs/myjupyter/lib/python3.10/site-packages/cutensor/lib/libcutensor.so.2): OSError...
For small molecules, the UKS density fitting gradient is OK. There is a problem of UKS density fitting gradient when I compute T1 state of PXZ-DPS. The direct SCF is...
