Version history and changelog¶

Version 1.0.0 (2020-06-30)¶

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

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).

Implemented application programming interface and corresponding developer manual using literate programming
Adopted new file format for printing of final results
Added support for caching of intermediate contributions and restarting an interrupted calculation
Implemented recurse-calculate-recurse approach for most contributions
Added support for passing several (pairs of) arguments for contraction with perturbed contributions depending to first (second) order on the perturbed/unperturbed density matrix, implemented a similar scheme for Pulay and Lagrange-type contributions
Added support for calculation of several properties in one run with reuse of common intermediate results
Added support for calculation of single residues of electric dipole polarization properties
Started using callback function scheme for external contributions and added application programming interface: Callback functions now fulfill the role previously played by interface files (2015-02-09)
General response code added (2012-03-19)
Repository initialized (2010-05-23)