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MolSSI-Education / QM_2017_SSS_Team3

BSD 3-Clause "New" or "Revised" License
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fixed DIIS update #59

Closed hongzhouye closed 7 years ago

hongzhouye commented 7 years ago

After some trial and error, I found that the correct order to do scf loop should be

C <- diag F
D <- C
F <- D (normal Fock construction)
err <- F, D, S
F_prev_list.append(F); err_prev_list.append(err)
F <- diis update

should close #27 #24

codecov[bot] commented 7 years ago

Codecov Report

Merging #59 into master will not change coverage. The diff coverage is 0%.

Impacted file tree graph

@@           Coverage Diff           @@
##           master      #59   +/-   ##
=======================================
  Coverage   26.21%   26.21%           
=======================================
  Files          13       13           
  Lines         206      206           
=======================================
  Hits           54       54           
  Misses        152      152
Impacted Files Coverage Δ
scf/scf.py 0% <0%> (ø) :arrow_up:
scf/scf_utils.py 0% <0%> (ø) :arrow_up:
scf/diis_solver.py 0% <0%> (ø) :arrow_up:

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