Cleanups

[stigrj]

Spring cleaning in mrchem.in, driver.cpp and initial_guess/

Breaking changes wrt integration tests (why I had to produce new test references):

• Orbitals are now localized before the initial energy is computed

  1. setup initial guess orbitals
  2. localize orbitals (if applicable)
  3. compute initial energy
  4. diagonalize (if applicable)

• Open-shell SAD guess is now using a spin-unpolarized lda potential. This is more in line with a standard SAD guess, rather than the weird globally scaled potentials we used before.

Other than this all changes are simply refactoring/cleaning

[codecov[bot]]

Codecov Report

Merging #275 into master will decrease coverage by 0.03%. The diff coverage is 0%.

@@            Coverage Diff             @@
##           master     #275      +/-   ##
==========================================
- Coverage   54.39%   54.35%   -0.04%     
==========================================
  Files         105      105              
  Lines        8314     8320       +6     
==========================================
  Hits         4522     4522              
- Misses       3792     3798       +6

Impacted Files	Coverage Δ
src/utils/print_utils.cpp	5.26% <0%> (-0.36%)	:arrow_down:

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