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n_states=1 in fci test

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Anthony Scemama 2018-12-25 18:43:30 +01:00
parent 96bd53d83f
commit 467cbc2fdf
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src/fci/30.fci.bats
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@ -9,6 +9,7 @@ function run_FCI() {
ezfio set_file $1
ezfio set perturbation do_pt2 True
ezfio set perturbation pt2_relative_error 0.001
ezfio set determinants n_states 1
ezfio set determinants n_det_max $2
ezfio set davidson threshold_davidson 1.e-10