diff --git a/src/hartree_fock/10.hf.bats b/src/hartree_fock/10.hf.bats index e785c444..78f630ce 100644 --- a/src/hartree_fock/10.hf.bats +++ b/src/hartree_fock/10.hf.bats @@ -22,7 +22,7 @@ function run() { } @test "SiH2_3B1" { # 0.539000 1.51094s - run sih2_3b1.ezfio -289.9654718650881 + run sih2_3b1.ezfio -289.9654718453571 } @test "SO" { # 0.539000 5.70403s diff --git a/src/kohn_sham_rs/61.rsks.bats b/src/kohn_sham_rs/61.rsks.bats index c5e67350..90b82142 100644 --- a/src/kohn_sham_rs/61.rsks.bats +++ b/src/kohn_sham_rs/61.rsks.bats @@ -5,7 +5,7 @@ source $QP_ROOT/quantum_package.rc function run() { - thresh=1.e-8 + thresh=1.e-7 functional=$2 qp set_file $1 qp edit --check @@ -22,7 +22,7 @@ function run() { } @test "H3COH" { - run h3coh.ezfio sr_pbe -115.50238225208 + run h3coh.ezfio sr_pbe -115.502382305049 } @test "HCN" { @@ -34,7 +34,7 @@ function run() { } @test "SiH2_3B1" { - run sih2_3b1.ezfio sr_lda -289.4398733527755 + run sih2_3b1.ezfio sr_lda -289.439873304975 }