refactor geometry optimization (part 1) (#947) #1411

Job	Run time
xtb-lightweight-cmake-build (ubuntu-latest, gfortran-10, gcc-10)	1m 15s
xtb-lightweight-cmake-build (ubuntu-latest, gfortran-10, gcc-10)	1m 15s
gcc-cmake-build (ubuntu-latest, gfortran-10, gcc-10)	2m 25s
gcc-cmake-build (ubuntu-latest, gfortran-10, gcc-10)	2m 25s
intel-meson-build (ubuntu-20.04, ifort, icc)	7m 33s
intel-meson-build (ubuntu-20.04, ifort, icc)	7m 33s
gcc-meson-build (macos-latest, gfortran-11, gcc-11)	7m 21s
gcc-meson-build (macos-latest, gfortran-11, gcc-11)	7m 21s
mingw-meson-build (MINGW64, x86_64)	4m 51s
mingw-meson-build (MINGW64, x86_64)	4m 56s
gcc-meson-build (ubuntu-latest, gfortran-11, gcc-11)	2m 56s
gcc-meson-build (ubuntu-latest, gfortran-11, gcc-11)	2m 56s
xtb-lightweight-meson-build (ubuntu-latest, gfortran-11, gcc-11)	1m 25s
xtb-lightweight-meson-build (ubuntu-latest, gfortran-11, gcc-11)	1m 25s
gcc-meson-build (ubuntu-latest, gfortran-9, gcc-9)	3m 0s
gcc-meson-build (ubuntu-latest, gfortran-9, gcc-9)	3m 0s
gcc-meson-build (ubuntu-latest, gfortran-10, gcc-10)	2m 58s
gcc-meson-build (ubuntu-latest, gfortran-10, gcc-10)	2m 58s
continuous-delivery	22s
continuous-delivery	22s
	1h 8m 17s

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