jxzou

Add descriptions of package MOKIT repo: https://gitlab.com/jxzou/mokit

PC微信显示“不支持的消息，可在手机上查看”

4

如题，现在PC微信没法看视频号了，转发给“文件传输助手”也不行，那如何实现在PC微信上打开视频呢？这一步做不到的话，后面也就不行了。 我试了PC微信3.5.0，也不行。请问有什么办法么？

MKL DSYEVD error when running with twosite_truncation=heev

14

Hi, I've performed a DMRG-CASCI(18,18)/cc-pVDZ computation for the tetracene molecule, where (18,18) is just the active space containing Pi bonding and anti-bonding orbitals. Using GVB orbitals as the initial guess...

### Description Now Fortran/gcc/g++ code can be automatically compiled using `fpm`. If I want to compile some Fortran code using `f2py`, how can I achieve that using `fpm`? Is there...

BUG: f2py cannot find .mod files automatically for the new meson backend

7

### Describe the issue: I'm trying to compile my Fortran code using `f2py`. For python\>=3.12, the meson backend is now the default. But meson/f2py cannot automatically find the generated .mod...

Question about electronic entropy and Fermi-Dirac smearing

1

Dear CP2K developers and users, When the Fermi-Dirac smearing is invoked in CP2K, are analytical gradients the derivatives of E or F? A screenshot of the VASP wiki is shown...

Dear PSI4 developers and users, As far as I know, PSI4 supports both DKH2 and sfX2C scalar relativistic Hamiltonian. For the nuclei, are both point nuclei and finite nuclei supported?...