gpu4pyscf

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Change the default setting to `auxbasis_response=2` . Fix #552

sunqm

henryw7

puzhichen

wrong hessian and frequencies

4

hi gpu4pyscf, I am doing some vibrational frequency calculations using pyscf. I found a significant difference between numerical and analytical frequencies. I checked the Hessians of both and found they...

akashpg1996

[BUG] Execution fails with "failed in block_diag kernel" on Blackwell GPU (sm_120)

2

**1. Summary** Hello `gpu4pyscf` team, I am encountering a persistent CUDA kernel failure when running calculations on a new NVIDIA Blackwell series GPU (RTX 5070 Ti, Compute Capability 12.0). The...

turnDeep

This is a feature request from one of friends. Currently, the analytical Hessian of NLC functional is supported for RKS only.

wxj6000

* Adds the interface to the cutensor trinary contraction function * Employing trinary contraction in RKS Hessian

sunqm

Need conv_check in _kernel

2

In kernel of both pyscf and gpu4pyscf, the extra cycle actually is to remove DIIS. And sometimes we need level-shift to get the right result. When I did some calculation...

baopengbp

equest: PySCF Environment/Driver Installation Guide for ASUS TUF Gaming F16 (WSL/Linux)

1

Hello, I would like to request guidance or a detailed installation guide for setting up PySCF on WSL (Windows Subsystem for Linux) and native Linux for my system: Hardware/OS Specifications:...

sagaraidat-rgb

puzhichen