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Merge branch 'master' of github.com:scemama/quantum_package

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This commit is contained in:
Anthony Scemama 2016-12-15 12:10:55 +01:00
commit bf02a9b3ef
2 changed files with 6 additions and 6 deletions
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4
tests/bats/cassd.bats
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@ -13,7 +13,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
qp_set_mo_class $INPUT -core "[1]" -inact "[2,5]" -act "[3,4,6,7]" -virt "[8-24]" qp_set_mo_class $INPUT -core "[1]" -inact "[2,5]" -act "[3,4,6,7]" -virt "[8-24]"
qp_run cassd_zmq $INPUT qp_run cassd_zmq $INPUT
energy="$(ezfio get cas_sd_zmq energy_pt2)" energy="$(ezfio get cas_sd_zmq energy_pt2)"
eq $energy -76.2311422169983 5.E-5 eq $energy -76.231084536315 5.E-5
ezfio set determinants n_det_max 2048 ezfio set determinants n_det_max 2048
ezfio set determinants read_wf True ezfio set determinants read_wf True
@ -21,6 +21,6 @@ source $QP_ROOT/tests/bats/common.bats.sh
qp_run cassd_zmq $INPUT qp_run cassd_zmq $INPUT
ezfio set determinants read_wf False ezfio set determinants read_wf False
energy="$(ezfio get cas_sd_zmq energy)" 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
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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 -76.23857580469 1.e-4 eq $energy -76.23752746236 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 -76.238510023275 2.e-4 eq $energy -76.237469267705 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 -76.2357889658142 2.e-4 eq $energy -76.2347764009137 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 -76.2417748223423 2.e-4 eq $energy -76.2406942855164 2.e-4
} }