fishjojo/pyscfad

Issues

• Ensure real solution of logm for localized orbitals

  #44 opened 2 months ago by jonas-greiner
  1

• problem executing example 10-stress.py

  #34 opened 4 months ago by caperott
  2

• LRC hybrid functional energy difference between PySCFAD and PySCF

  #23 opened 6 months ago by jstoppelman
  3

• Conversion function between pyscf and pyscfad

  #22 opened 8 months ago by sunqm
  1

• RDM implementation

  #19 opened 8 months ago by pietrodalcin00
  1

• Recomputing automatic derivatives in pyscfad

  #13 opened 8 months ago by deyanmihaylov
  4

• Examples not working

  #15 opened 8 months ago by AlexanderMath
  2

• ERI symmetry?

  #16 opened 8 months ago by mkrompiec
  4

• Is B3LYP numpy or libxc?

  #5 opened 8 months ago by alexm-gc
  1

• Implement ROHF in pyscfad

  #9 opened 8 months ago by deyanmihaylov
  7

• OO-CCD

  #20 opened a year ago by zww-4855
  5

• Different errors running examples

  #17 opened a year ago by pietrodalcin00
  9

• from pyscf.lib import ops

  #8 opened 2 years ago by deyanmihaylov
  4

• Manually compile the ad branch of pyscf

  #7 opened 2 years ago by zhouyz08
  2

• Circular import in `pyscfad.lib`

  #6 opened 2 years ago by shivupa
  2

• pyscf install issue

  #4 opened 2 years ago by zhouyz08
  6

• Some theoritical questions

  #1 opened 3 years ago by ajz34
  2