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mirror of https://github.com/LCPQ/quantum_package synced 2024-12-24 13:23:41 +01:00

Fixed mrcepa0 tests

This commit is contained in:
Anthony Scemama 2018-07-30 19:37:36 +02:00
parent 6caf7a2353
commit 9dd31d4190

View File

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