LCPQ
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quantum_package
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Fixed travis

This commit is contained in:
Anthony Scemama 2016-12-01 09:46:36 +01:00
parent 3adf8cdcb7
commit e6db22dfd7
2 changed files with 6 additions and 7 deletions
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2
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_run cassd_zmq $INPUT
energy="$(ezfio get cas_sd_zmq energy_pt2)"
eq $energy -76.2311122169983 2.E-5
eq $energy -76.2311422169983 5.E-5
ezfio set determinants n_det_max 2048
ezfio set determinants read_wf True

11
tests/bats/mrcepa0.bats
View File

@ -28,12 +28,11 @@ source $QP_ROOT/tests/bats/common.bats.sh
ezfio set determinants threshold_generators 1.
ezfio set determinants threshold_selectors 1.
ezfio set determinants read_wf True
ezfio set determinants read_wf True
ezfio set mrcepa0 lambda_type 0
ezfio set mrcepa0 n_it_max_dressed_ci 3
qp_run $EXE $INPUT
energy="$(ezfio get mrcepa0 energy_pt2)"
eq $energy -76.238618303075 1.e-4
eq $energy -76.238510023275 2.e-4
}
@test "MRSC2 H2O cc-pVDZ" {
@ -45,11 +44,11 @@ source $QP_ROOT/tests/bats/common.bats.sh
ezfio set determinants threshold_generators 1.
ezfio set determinants threshold_selectors 1.
ezfio set determinants read_wf True
ezfio set mrcepa0 lambda_type 0
ezfio set mrcepa0 lambda_type 1
ezfio set mrcepa0 n_it_max_dressed_ci 3
qp_run $EXE $INPUT
energy="$(ezfio get mrcepa0 energy_pt2)"
eq $energy -76.235866800716 1.e-4
eq $energy -76.2357889658142 2.e-4
}
@test "MRCEPA0 H2O cc-pVDZ" {
@ -61,10 +60,10 @@ source $QP_ROOT/tests/bats/common.bats.sh
ezfio set determinants threshold_generators 1.
ezfio set determinants threshold_selectors 1.
ezfio set determinants read_wf True
ezfio set mrcepa0 lambda_type 0
ezfio set mrcepa0 lambda_type 1
ezfio set mrcepa0 n_it_max_dressed_ci 3
qp_run $EXE $INPUT
energy="$(ezfio get mrcepa0 energy_pt2)"
eq $energy -76.2419415001101 1.e-4
eq $energy -76.2417748223423 2.e-4
}