HPQC-LABS/QCBugs

Issues

• Issue026: MRCC can't properly read a fort.55 file when MINP has the ROHF keyword, unless it has extra lines in it

  #25 opened 5 months ago by ndattani
  0

• Issue025: OpenMolcas CCSD(T) example from the documentation is not working for me.

  #24 opened 8 months ago by ndattani
  0

• Issue024: stability analysis doesn't work for O atom in 3-21G.

  #23 opened a year ago by ndattani
  6

• Issue 023: CISD restart not working in PySCF for larger basis sets

  #21 opened 2 years ago by ndattani
  0

• Issue022: CCSD works but not CCSD(T) when using an FCIDUMP file

  #20 opened 2 years ago by ndattani
  1

• Issue021: verbose=9 doesn't print out intermediate information (CPU time / progress / etc.) for FCI (it does for CISD)

  #19 opened 2 years ago by ndattani
  0

• Very different trial eigenvalues for trial wavefunction initialization for 2 replicas of the same state.

  #15 opened 5 years ago by ndattani
  0

• How to rectify the error "Lost atoms: original 28437 current 3659" in LAMMPS?

  #18 opened 4 years ago by saismaransb
  4

• Davidson iterations are bad when more than 1 node is used.

  #17 opened 5 years ago by ndattani
  0

• Downward trend in ENPT2 requiring ability to restart PT2 calcualtions, which is not currently possible.

  #16 opened 5 years ago by ndattani
  0

• Failure to compile.

  #9 opened 5 years ago by ndattani
  1

• RDMs don't work if system-replicas=1. Warning or Error should be given, or 2nd replica should be created anyway, for purpose of RDM?

  #14 opened 5 years ago by ndattani
  0

• Fatal error during Perturbative corrections to coupled-cluster calculations

  #13 opened 5 years ago by ndattani
  0

• Scaling past 20,000 cores on NECI

  #12 opened 5 years ago by ndattani
  0

• When asking for 32b walkers, mneci seems to do single-replica.

  #11 opened 5 years ago by ndattani
  0

• "The number of states in the walker list is less than the number you requested. All states will be used."

  #10 opened 5 years ago by ndattani
  0

• "Errors imminent. Increase MEMORYFACWALKERS, or reduce rate of growth." should probably say "MEMORYFACPART". MEMORYFACSPAWNED should be MEMORYFACSPAWN, TARGETWALKERS should be TOTALWALKERS

  #8 opened 5 years ago by ndattani
  0

• Integrals in CFOUR for big basis sets

  #7 opened 6 years ago by ndattani
  2

• stop_all(this_routine, "Not yet supported") should also say "turn off HISTSPAWN, PRINTFCIMCPSI, PRINTORBOCCS, HISTPARTENERGIES, HIST-SPIN-DIST" and it should be printed IMMEDIATELY after program start, instead of after several hours, as it does currently.

  #6 opened 6 years ago by ndattani
  2

• Maxexcit in NECI doesn't take into account when reference determinant changes

  #5 opened 6 years ago by ndattani
  0

• NO_OCC_NUMEBRS.1 should be called NO_OCC_NUMBERS.1 in NECI

  #4 opened 6 years ago by ndattani
  0

• When working member is "2433, M", we have 2398777128 available, but when it's "2434, M" we only have 545820

  #3 opened 6 years ago by ndattani
  4

• AO -> MO transformation slightly different in CFOUR and MOLPRO

  #2 opened 6 years ago by ndattani
  0

• MRCC correlation is up to 2 milli-Hartree above CFOUR for Si(^3P)

  #1 opened 7 years ago by ndattani
  3