Yinzhanghao Zhou

A RuntimeError occur when call _Jac.fullmatrix()

2

This occurred when I was implementing an iterative algorithm and calculating gradients. With a call: grad = jac(...), grad.fullmatrix(). But it does not occur when I use grad.H.fullmatrix() I tried...

[Question] About the derivitive mode. How I pass the derivative to the optimizer if I write the objective function with a autodifferentiation code?

1

Hello! Thanks for providing such a powerful library. I am currently implementing some optimization algorithm that combine the gradient descent and BO. And the code is written with pytorch, so,...

Hello, I have been reading the code of allegro and trying to implement an E3-equivariant model recently. I am confused about the tensor product construction process in the allegro model....

This is realized by modifying the PyG' data class.

### Describe Current Status and Possible Solution allowing this procedure when using ase atoms class or vasp structure file to run. ### Additional Context _No response_

### Background In case we add multiple DFT output dependence. A unified test of data parsing and dataset building is essential. The test can be divided into two steps: 1....

### Background Maybe Vasp or Openmx? ### Describe the solution you'd like Just implement one other data parsing function. ### Additional Context _No response_

### Background The user often uses the latter api to perform calculations on jupyter notebook, however, it does not have some vital properties as the one gets from AtomicData built...

### Background Should support both scf and nscf output. Currently, it only reads the running_scf.log file. It needs to be fixed. ### Describe the solution you'd like Support parsing the...

### Describe Current Status and Possible Solution Current Status: The NEGF module now attains a constant fermi-energy input for the device and both leads. This is practical when the system...