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quantum_package
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Fixed tests

This commit is contained in:
Anthony Scemama 2016-12-13 18:36:50 +01:00
parent f85d467d79
commit 2f517fe52c
2 changed files with 5 additions and 5 deletions
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2
tests/bats/cassd.bats
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@ -21,6 +21,6 @@ source $QP_ROOT/tests/bats/common.bats.sh
qp_run cassd_zmq $INPUT
ezfio set determinants read_wf False
energy="$(ezfio get cas_sd_zmq energy)"
eq $energy -76.2300888408526 2.E-5
eq $energy -76.2300887947446 2.E-5
}

8
tests/bats/mrcepa0.bats
View File

@ -16,7 +16,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
ezfio set mrcepa0 n_it_max_dressed_ci 3
qp_run $EXE $INPUT
energy="$(ezfio get mrcepa0 energy_pt2)"
eq $energy -76.23857580469 1.e-4
eq $energy -76.23752746236 1.e-4
}
@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
qp_run $EXE $INPUT
energy="$(ezfio get mrcepa0 energy_pt2)"
eq $energy -76.238510023275 2.e-4
eq $energy -76.237469267705 2.e-4
}
@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
qp_run $EXE $INPUT
energy="$(ezfio get mrcepa0 energy_pt2)"
eq $energy -76.2357889658142 2.e-4
eq $energy -76.2347764009137 2.e-4
}
@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
qp_run $EXE $INPUT
energy="$(ezfio get mrcepa0 energy_pt2)"
eq $energy -76.2417748223423 2.e-4
eq $energy -76.2406942855164 2.e-4
}