gkclab/libdmet_preview

Issues

• Singular Matrix Error in 03,04-dmet-nio-afm,fm Example

  #19 opened 9 months ago by chemsm
  4

• How shall we deal with metallic system of which HOMO-LUMO gap == 0?

  #18 opened 2 years ago by changsuc
  3

• Is ther any way te restart DMET calculation?

  #16 opened 2 years ago by Jila66
  2

• Can we use low dimension key word for DMET calculation of 1D chain?

  #15 opened 2 years ago by Jila66
  2

• Wrong result in the third example "03-dmet-nio-afm"

  #14 opened 2 years ago by Jila66
  2

• pyscf.lib.map_with_prefetch seems not supported at least for PySCF 1.7.5

  #7 opened 3 years ago by ywlds
  1

• Is that to get a sample code for NiO in the JCTC paper?

  #3 opened 3 years ago by ywlds
  10

• install libDmet

  #1 opened 3 years ago by Jila66
  9