Susi Lehtola

The alpha and beta occupations need to be specified separately for spin-unrestricted theories.

FWIW the default compiler flags in Fedora 35 x86_64 are ``` -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection...

> What are the configure options for libint for Fedora? Currently CP2K requires at least > > ``` > --enable-eri=1 > ``` > > In the future, CP2K will require...

libint2 now also has Fortran bindings in Fedora.

[build.log](https://github.com/MolSSI/QCElemental/files/4036218/build.log) [root.log](https://github.com/MolSSI/QCElemental/files/4036219/root.log)

Oh, now I understand the problem: even though I've built shared libraries with meson, `xtb` is not linked to them but rather the libraries are bundled statically in the `xtb`...

So, what I would like to do is change ``` xtb_exe = executable( meson.project_name(), sources: prog, - dependencies: xtb_dep_static, + dependencies: xtb_dep, link_language: 'fortran', install: install, ) ``` but now...

I guess I should switch to CMake then....

It probably is using an old gcc standard library. This was on an RHEL 7 system, where IIRC G++ also gives the same error.

If I replace `parser.parse_check(argc, argv);` with `if(!parser.parse(argc, argv)) throw std::logic_error("Parsing error\n");` the program runs without problems(!) So, the problem must be in the `parse_check` part of the library.