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OpenRSP: open-ended response theory

Bast, Radovan; Friese, Daniel H.; Gao, Bin; Jonsson, Dan J.; Ringholm, Magnus; Reine, Simen S.; Ruud, Kenneth

Code

  • Now requires Fortran 2008
  • Rewrote linked list functionality for caching to instead use (reallocating) arrays
  • "Number of components" marker in rsp_tensor output file now written as 'NUM_COMPONENTS' instead of 'NUM COMPONENTS'
  • Significantly decreased usage of array constructors in function/subroutine arguments
  • Fixed various memory leak/out-of-bounds errors that sometimes would happen
  • OpenRSP now looks for available file units before choosing one to use
  • Disabled internal memory limit and memory bookkeeping, may be reinstated later
  • If a response tensor is large, then if it's printed at the debugging print level, it's broken down into smaller chunks
  • Added stops for various currently unsupported residue calculation setups
  • Fixed a bug concerning testing of perturbation frequencies against excitation energy for residue calculations
  • Removed some unused residue-related routines
  • Calculation setup errors encountered in wrapper routines now cause exit, not just warning and then continuing

Project

  • Added contribution guide and authorship process guide
  • Updated pull request template to solicit agreement to contribution terms
  • Various changes to documentation

Known issues

  • Now compiles and runs with most compilers but still problems with some Intel/2018 and Intel/2019 setups
  • The "excitation" perturbation in a single residue calculation is now given the label EX1 in the rsp_tensor file; however, its current implementation still results in triplication of the calculation result data due to being treated as having three components when in fact it has got only one
  • Does not yet support calculations involving perturbations that are both non-static and change the basis set (the foremost example of such a perturbation is the magnetic dipole perturbation with London atomic orbitals)

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