0.5-Performance Dev: Improve HF performance in edge cases

[frankwswang]

• Added resetThreshold keyword for xDIIS to control when to reset DIIS subspace.
• Added computation of [FDS - SDF] (regardless of the applied iterative HF solver) for convergence criteria.
• Added secondaryConvRatio for SCFconfig to control the convergence threshold of ΔDrms and ∇Erms.

[codecov-commenter]

Codecov Report

Patch coverage: 85.71% and project coverage change: -0.41 ⚠️

Comparison is base (c1b1843) 95.21% compared to head (c3731eb) 94.80%.

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Additional details and impacted files

@@            Coverage Diff             @@
##             main     #154      +/-   ##
==========================================
- Coverage   95.21%   94.80%   -0.41%     
==========================================
  Files          19       19              
  Lines        3157     3216      +59     
==========================================
+ Hits         3006     3049      +43     
- Misses        151      167      +16     

Impacted Files	Coverage Δ
src/Tools.jl	98.37% <84.21%> (-0.78%)	⬇️
src/HartreeFock.jl	93.03% <86.02%> (-2.02%)	⬇️

... and 1 file with indirect coverage changes

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