FermiQC/Fermi.jl

Issues

• criteria for oda damping value

  #142 opened 7 months ago by thudjx
  1

• OutOfMemoryError ?

  #140 opened a year ago by Nick-Mul
  1

• Question

  #138 opened 2 years ago by Nick-Mul
  1

• energy difference

  #136 opened 2 years ago by maartenvd
  1

• TBLIS issue

  #132 opened 2 years ago by MarkoHorbatsch
  1

• Non-concrete `Atom` types in `Molecule`

  #118 opened 3 years ago by thchr
  3

• Improving Coupled Cluster Efficiency

  #34 opened 2 years ago by adabbott
  4

• IntegralHelper -- Generating Integrals

  #126 opened 2 years ago by gustavojra
  0

• Improve Error messages

  #96 opened 3 years ago by gustavojra
  1

• Molecular Hamiltonian as LinearMap?

  #121 opened 3 years ago by msmerlak
  2

• Separate `get_scf_alg` into `get_uhf_alg` and `get_rhf_alg`

  #102 opened 3 years ago by gustavojra
  0

• Docs are way out of date

  #29 opened 3 years ago by mdav2
  1

• supporting AtomsBase

  #120 opened 3 years ago by rkurchin
  3

• RHF with H2 errors

  #119 opened 3 years ago by mtfishman
  7

• One- and two-body integrals from Hartree-Fock

  #116 opened 3 years ago by mtfishman
  1

• TagBot trigger issue

  #64 opened 4 years ago by JuliaTagBot
  6

• libcint: use Julia Artifact libcint_jll.jl

  #111 opened 3 years ago by carstenbauer
  1

• Reformulate `BasisSet` fields

  #104 opened 3 years ago by gustavojra
  1

• Drop `deps/build.jl`

  #113 opened 3 years ago by carstenbauer
  4

• Orbitals objects are not within "best practices"

  #105 opened 3 years ago by gustavojra
  0

• Desireble feature: Projected CC amplitudes

  #106 opened 3 years ago by gustavojra
  0

• Remove `molecule` from `IntegralHelper`

  #103 opened 3 years ago by gustavojra
  0

• Finite Difference Gradients

  #100 opened 3 years ago by gustavojra
  0

• Spin contamination

  #101 opened 3 years ago by gustavojra
  0

• Base.show needs to pass io

  #95 opened 3 years ago by gustavojra
  0

• Error printing determinants at the end of CI computation

  #47 opened 3 years ago by gustavojra
  2

• Using RHF as a guess to new RHF is broken

  #40 opened 3 years ago by gustavojra
  2

• add tensoroperations to Fermi.contract, add option to use TBLIS vs. TO

  #30 opened 3 years ago by mdav2
  1

• Mysterious parameter in the RHF code

  #41 opened 3 years ago by gustavojra
  3

• CASDecom not working if drop_occ != cas_frozen

  #25 opened 4 years ago by gustavojra
  2

• @energy is picky

  #26 opened 4 years ago by gustavojra
  3

• can't pass arguments to `@energy`

  #28 opened 4 years ago by mdav2
  3

• Cluster decomposition is too slow

  #31 opened 4 years ago by mdav2
  1

• Travis CI setup

  #32 opened 4 years ago by mdav2
  0

• Complex Numbers??

  #5 opened 4 years ago by gustavojra
  1

• Integrals Abstract Types

  #3 opened 4 years ago by gustavojra
  0