Qiming Sun

set_param(XC_RANGESEP_MU)

2

I noticed the range-separated parameter mu=0.4 is hard coded in common_parameters.cpp. This parameter is often set to 0.33 in CAM-B3LYP. Is there any way to modify mu at the runtime?

Atomic force

1

Here is a question about the nuclear gradients raised in PySCF https://github.com/pyscf/pyscf/issues/1321

### Project URL https://pypi.org/project/gpu4pyscf-cuda11x ### Does this project already exist? - [x] Yes ### New Limit 300 ### Update issue title - [x] I have updated the title. ### Which...

### Project URL https://pypi.org/project/gpu4pyscf-cuda12x ### Does this project already exist? - [x] Yes ### New Limit 300 ### Update issue title - [x] I have updated the title. ### Which...

* The value of density matrix are considered in J-engine integral screening * Consider the permutation symmetry in MD j engine * Improved register utilization * Performance of MD J...

CPHF solver fails when computing Hessian for a single atom

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

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