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Fixed mrcepa0 tests

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This commit is contained in:
Anthony Scemama 2018-07-30 19:37:36 +02:00
parent 6caf7a2353
commit 9dd31d4190
1 changed files with 4 additions and 4 deletions
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8
tests/bats/mrcepa0.bats
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@ -19,7 +19,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
ezfio set_file TMP ezfio set_file TMP
energy="$(ezfio get mrcepa0 energy_pt2)" energy="$(ezfio get mrcepa0 energy_pt2)"
rm -rf TMP rm -rf TMP
eq $energy -76.2379929298452 1.e-4 eq $energy -76.2382975461183 1.e-4
} }
@ -39,7 +39,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
ezfio set_file TMP ezfio set_file TMP
energy="$(ezfio get mrcepa0 energy_pt2)" energy="$(ezfio get mrcepa0 energy_pt2)"
rm -rf TMP rm -rf TMP
eq $energy -76.2379517543157 1.e-4 eq $energy -76.2382468380776 1.e-4
} }
#@test "MRCC-stoch H2O cc-pVDZ" { #@test "MRCC-stoch H2O cc-pVDZ" {
@ -76,7 +76,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
ezfio set_file TMP ezfio set_file TMP
energy="$(ezfio get mrcepa0 energy_pt2)" energy="$(ezfio get mrcepa0 energy_pt2)"
rm -rf TMP rm -rf TMP
eq $energy -76.2359960472962 3.e-4 eq $energy -76.2358860928235 3.e-4
} }
@test "MRCEPA0 H2O cc-pVDZ" { @test "MRCEPA0 H2O cc-pVDZ" {
@ -95,6 +95,6 @@ source $QP_ROOT/tests/bats/common.bats.sh
ezfio set_file TMP ezfio set_file TMP
energy="$(ezfio get mrcepa0 energy_pt2)" energy="$(ezfio get mrcepa0 energy_pt2)"
rm -rf TMP rm -rf TMP
eq $energy -76.2407388142333 2.e-4 eq $energy -76.2412031502384 2.e-4
} }