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3-point extrapolation in tests

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This commit is contained in:
Anthony Scemama 2022-06-08 17:44:53 +02:00
parent 6861cea2ac
commit cea413b00a
1 changed files with 15 additions and 15 deletions
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src/fci/40.fci.bats
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@ -90,99 +90,99 @@ function run_stoch() {
@test "H2S" { # 0:01:12 @test "H2S" { # 0:01:12
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp set_file h2s.ezfio qp set_file h2s.ezfio
run_stoch -398.87187312 1.e-3 50000 run_stoch -398.865173546866 1.e-3 50000
} }
@test "OH" { # 0:00:41 @test "OH" { # 0:00:41
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp set_file oh.ezfio qp set_file oh.ezfio
run_stoch -75.62393829 1.e-3 50000 run_stoch -75.6193013819546 1.e-3 50000
} }
@test "SiH2_3B1" { # 0:00:50 @test "SiH2_3B1" { # 0:00:50
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp set_file sih2_3b1.ezfio qp set_file sih2_3b1.ezfio
run_stoch -290.02083172 3.e-5 50000 run_stoch -290.01754869 3.e-5 50000
} }
@test "H3COH" { # 0:01:05 @test "H3COH" { # 0:01:05
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp set_file h3coh.ezfio qp set_file h3coh.ezfio
run_stoch -115.22625460 2.e-3 50000 run_stoch -115.224147057725 2.e-3 50000
} }
@test "SiH3" { # 0:01:09 @test "SiH3" { # 0:01:09
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp set_file sih3.ezfio qp set_file sih3.ezfio
run_stoch -5.57818759 1.e-3 50000 run_stoch -5.57812512359276 1.e-3 50000
} }
@test "CH4" { # 0:02:06 @test "CH4" { # 0:02:06
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp set_file ch4.ezfio qp set_file ch4.ezfio
qp set_mo_class --core="[1]" --act="[2-30]" --del="[31-59]" qp set_mo_class --core="[1]" --act="[2-30]" --del="[31-59]"
run_stoch -40.24195947 1.e-4 100000 run_stoch -40.2419474611994 1.e-4 100000
} }
@test "ClF" { # 0:01:55 @test "ClF" { # 0:01:55
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp set_file clf.ezfio qp set_file clf.ezfio
run_stoch -559.20157348 1.e-3 50000 run_stoch -559.20666465 1.e-2 50000
} }
@test "SO2" { # 0:00:24 @test "SO2" { # 0:00:24
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp set_file so2.ezfio qp set_file so2.ezfio
qp set_mo_class --core="[1-8]" --act="[9-87]" qp set_mo_class --core="[1-8]" --act="[9-87]"
run_stoch -41.57468087 1.e-4 50000 run_stoch -41.57468756 1.e-4 50000
} }
@test "C2H2" { # 0:00:57 @test "C2H2" { # 0:00:57
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp set_file c2h2.ezfio qp set_file c2h2.ezfio
qp set_mo_class --act="[1-30]" --del="[31-36]" qp set_mo_class --act="[1-30]" --del="[31-36]"
run_stoch -12.38655876 1.e-3 50000 run_stoch -12.3862664765532 1.e-3 50000
} }
@test "N2" { # 0:01:15 @test "N2" { # 0:01:15
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp set_file n2.ezfio qp set_file n2.ezfio
qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-60]" qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-60]"
run_stoch -109.31133266 2.e-3 50000 run_stoch -109.311954243348 2.e-3 50000
} }
@test "N2H4" { # 0:00:51 @test "N2H4" { # 0:00:51
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp set_file n2h4.ezfio qp set_file n2h4.ezfio
qp set_mo_class --core="[1-2]" --act="[3-24]" --del="[25-48]" qp set_mo_class --core="[1-2]" --act="[3-24]" --del="[25-48]"
run_stoch -111.38161063 1.e-3 50000 run_stoch -111.38119165053 1.e-3 50000
} }
@test "CO2" { # 0:01:00 @test "CO2" { # 0:01:00
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp set_file co2.ezfio qp set_file co2.ezfio
qp set_mo_class --core="[1,2]" --act="[3-30]" --del="[31-42]" qp set_mo_class --core="[1,2]" --act="[3-30]" --del="[31-42]"
run_stoch -188.00154729 2.e-3 50000 run_stoch -188.002190327443 2.e-3 50000
} }
@test "[Cu(NH3)4]2+" { # 0:01:53 @test "[Cu(NH3)4]2+" { # 0:01:53
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp set_file cu_nh3_4_2plus.ezfio qp set_file cu_nh3_4_2plus.ezfio
qp set_mo_class --core="[1-24]" --act="[25-45]" --del="[46-87]" qp set_mo_class --core="[1-24]" --act="[25-45]" --del="[46-87]"
run_stoch -1862.98705091 1.e-05 50000 run_stoch -1862.98705340328 1.e-05 50000
} }
@test "HCN" { # 0:01:26 @test "HCN" { # 0:01:26
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp set_file hcn.ezfio qp set_file hcn.ezfio
qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-55]" qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-55]"
run_stoch -93.09855896 5.e-4 50000 run_stoch -93.0980746734051 5.e-4 50000
} }
@test "F2" { # 0:03:34 @test "F2" { # 0:03:34
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp set_file f2.ezfio qp set_file f2.ezfio
qp set_frozen_core qp set_frozen_core
run_stoch -199.30821487 0.002 100000 run_stoch -199.307512211742 0.002 100000
} }