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Corrected tests

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This commit is contained in:
Anthony Scemama 2017-01-04 12:21:29 +01:00
parent 67baa43bc4
commit 8832b28ac9
1 changed files with 4 additions and 4 deletions
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8
tests/bats/mrcepa0.bats
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@ -16,7 +16,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
ezfio set mrcepa0 n_it_max_dressed_ci 3 ezfio set mrcepa0 n_it_max_dressed_ci 3
qp_run $EXE $INPUT qp_run $EXE $INPUT
energy="$(ezfio get mrcepa0 energy_pt2)" energy="$(ezfio get mrcepa0 energy_pt2)"
eq $energy -76.23752746236 1.e-4 eq $energy -76.2385617521816 1.e-4
} }
@test "MRCC H2O cc-pVDZ" { @test "MRCC H2O cc-pVDZ" {
@ -32,7 +32,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
ezfio set mrcepa0 n_it_max_dressed_ci 3 ezfio set mrcepa0 n_it_max_dressed_ci 3
qp_run $EXE $INPUT qp_run $EXE $INPUT
energy="$(ezfio get mrcepa0 energy_pt2)" energy="$(ezfio get mrcepa0 energy_pt2)"
eq $energy -76.237469267705 2.e-4 eq $energy -76.2385052514433 2.e-4
} }
@test "MRSC2 H2O cc-pVDZ" { @test "MRSC2 H2O cc-pVDZ" {
@ -48,7 +48,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
ezfio set mrcepa0 n_it_max_dressed_ci 3 ezfio set mrcepa0 n_it_max_dressed_ci 3
qp_run $EXE $INPUT qp_run $EXE $INPUT
energy="$(ezfio get mrcepa0 energy_pt2)" energy="$(ezfio get mrcepa0 energy_pt2)"
eq $energy -76.2347764009137 2.e-4 eq $energy -76.235786994991 2.e-4
} }
@test "MRCEPA0 H2O cc-pVDZ" { @test "MRCEPA0 H2O cc-pVDZ" {
@ -64,6 +64,6 @@ source $QP_ROOT/tests/bats/common.bats.sh
ezfio set mrcepa0 n_it_max_dressed_ci 3 ezfio set mrcepa0 n_it_max_dressed_ci 3
qp_run $EXE $INPUT qp_run $EXE $INPUT
energy="$(ezfio get mrcepa0 energy_pt2)" energy="$(ezfio get mrcepa0 energy_pt2)"
eq $energy -76.2406942855164 2.e-4 eq $energy -76.2417725924747 2.e-4
} }