davpoolechem / JuliaChem.jl

A research-grade quantum chemistry program written in Julia

MIT License

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Fock Matrix Differencing #13

Closed davpoolechem closed 4 years ago

davpoolechem commented 4 years ago

Implement a new option to use Fock matrix differencing during SCF iterations to speed up calculations.

codecov-commenter commented 4 years ago

Codecov Report

Merging #13 into development will increase coverage by 0.36%. The diff coverage is 93.75%.

@@               Coverage Diff               @@
##           development      #13      +/-   ##
===============================================
+ Coverage        66.29%   66.66%   +0.36%     
===============================================
  Files               11       11              
  Lines              724      735      +11     
===============================================
+ Hits               480      490      +10     
- Misses             244      245       +1

Impacted Files	Coverage Δ
src/rhf/RHFSCF.jl	`79.51% <93.75%> (+0.39%)`	:arrow_up: