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Fixed mrcepa0 tests
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@ -19,7 +19,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
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ezfio set_file TMP
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energy="$(ezfio get mrcepa0 energy_pt2)"
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rm -rf TMP
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eq $energy -76.2379929298452 1.e-4
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eq $energy -76.2382975461183 1.e-4
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}
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@ -39,7 +39,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
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ezfio set_file TMP
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energy="$(ezfio get mrcepa0 energy_pt2)"
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rm -rf TMP
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eq $energy -76.2379517543157 1.e-4
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eq $energy -76.2382468380776 1.e-4
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}
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#@test "MRCC-stoch H2O cc-pVDZ" {
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@ -76,7 +76,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
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ezfio set_file TMP
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energy="$(ezfio get mrcepa0 energy_pt2)"
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rm -rf TMP
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eq $energy -76.2359960472962 3.e-4
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eq $energy -76.2358860928235 3.e-4
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}
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@test "MRCEPA0 H2O cc-pVDZ" {
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@ -95,6 +95,6 @@ source $QP_ROOT/tests/bats/common.bats.sh
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ezfio set_file TMP
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energy="$(ezfio get mrcepa0 energy_pt2)"
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rm -rf TMP
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eq $energy -76.2407388142333 2.e-4
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eq $energy -76.2412031502384 2.e-4
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}
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