Skip to content

New SRTPSS keyword, documentation of SRTPSS input option + 3 updates closing 3 issues

Hans Jørgen Aagaard Jensen requested to merge hjaaj-updates-to-master into master
  • Defined SRTPSS combination keyword for .SRFUN, added info on SRTPSS, SRXTPSS, SRCTPSS in manual
  • Increase _XOPEN_SOURCE from 500 to 600 a few places (quench warnings from MacOS Xcode). Closes issue #217 (closed)
  • Quit nicely if user tries to allocate too much work space for 32 bit integers. Closes issue #17 (closed)
  • Increase allowed line length in .mol input from 80 to 120;
    • Allows longer lines for any bas= + ecp= + pol= input. Closes issue #21 (closed)

Merge request reports