Differences

This shows you the differences between two versions of the page.

--- dev:todo [2020/08/21 10:15] – external edit 127.0.0.1
+++ dev:todo [2020/11/19 17:46] (current) – update links and some todos tmueller
@@ Line 20: / Line 20: @@
   * Cut-off auto-calibration (Is it possible to provide good cut-off default values based on basis sets and desired precision?)
   * Estimation of time remaining until the simulation is done. Probably easy to do for MD using FIST. Order of magnitude estimation could possibly be provided using parameters from the input file with a good cost model, heuristics will likely be needed for more precise estimation.
+  * Convergence analysis of SCF and automated abort if convergence will not be reached (e.g. oscillations, etc.) and/or adaptive convergence thresholds like ORCA
   * Estimation of disk size simulation output files will take.
-  * Support [[https://github.com/evaleev/libint|libint2]], according to the manual, the libint2 maintainer himself is looking for someone creating a Fortran wrapper (some hints on how to do it are given as well), so this may be a two-part job: create a generic Fortran wrapper and submit to libint2, integrate it in cp2k.
+  * Support [[https://github.com/psi4/psi4public/wiki/LibMints | LibMints ]] or [[https://github.com/sunqm/libcint | libcint ]] as alternatives to libint
-  * Alternatively, one could consider switching to [[https://github.com/psi4/psi4public/wiki/LibMints | LibMints ]].
+  * Support [[https://github.com/dftlibs/xcfun|xcfun]]
-  * Support [[http://repo.ctcc.no/projects/xcfun/wiki|xcfun]]
   * Support [[http://www.gromacs.org/|GROMACS]] format for force fields and topology files in MM.
   * Provide a cp2k library/API: