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qp2
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Added test

This commit is contained in:
Anthony Scemama 2019-02-05 22:15:29 +01:00
parent 9babb038dc
commit 2016edd734
1 changed files with 28 additions and 15 deletions
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43
src/fci/40.fci.bats
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@ -18,8 +18,27 @@ function run() {
}
function run_stoch() {
thresh=$2
test_exe fci || skip
qp set perturbation do_pt2 True
qp set determinants n_det_max 100000
qp set determinants n_states 1
qp set davidson threshold_davidson 1.e-10
qp set davidson n_states_diag 1
qp run fci
energy1="$(ezfio get fci energy_pt2 | tr '[]' ' ' | cut -d ',' -f 1)"
eq $energy1 $1 $thresh
}
@test "F2" { # 4.07m
[[ -n $TRAVIS ]] && skip
qp set_file f2.ezfio
qp set_frozen_core
run_stoch -199.30496 1.e-4
}
@test "NH3" { # 10.6657s
qp set_file nh3.ezfio
qp set_mo_class --core="[1-4]" --act="[5-72]"
@ -64,7 +83,7 @@ function run() {
@test "SO" { # 13.4952s
[[ -n $TRAVIS ]] && skip
qp set_file so.ezfio
run -26.0126370436611 1.e-5
run -26.0144622194831 1.e-5
}
@test "H2S" { # 13.6745s
@ -94,20 +113,20 @@ function run() {
@test "SiH3" { # 15.99s
[[ -n $TRAVIS ]] && skip
qp set_file sih3.ezfio
run -5.57267383364177 1.e-05
run -5.57269434557089 2.e-05
}
@test "CH4" { # 16.1612s
[[ -n $TRAVIS ]] && skip
qp set_file ch4.ezfio
qp set_mo_class --core="[1]" --act="[2-30]" --del="[31-59]"
run -40.2409672510721 1.e-5
run -40.2409858175829 2.e-5
}
@test "ClF" { # 16.8864s
[[ -n $TRAVIS ]] && skip
qp set_file clf.ezfio
run -559.168731496312 1.e-5
run -559.170116079903 1.e-5
}
@test "SO2" { # 17.5645s
@ -121,36 +140,30 @@ function run() {
[[ -n $TRAVIS ]] && skip
qp set_file c2h2.ezfio
qp set_mo_class --act="[1-30]" --del="[31-36]"
run -12.3671467643742 1.e-5
run -12.3678973551285 2.e-5
}
@test "N2" { # 18.0198s
[[ -n $TRAVIS ]] && skip
qp set_file n2.ezfio
qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-60]"
run -109.291382745482 1.e-5
run -109.291310557766 1.e-4
}
@test "N2H4" { # 18.5006s
[[ -n $TRAVIS ]] && skip
qp set_file n2h4.ezfio
qp set_mo_class --core="[1-2]" --act="[3-24]" --del="[25-48]"
run -111.367234092521 1.e-5
run -111.367234092521 2.e-5
}
@test "CO2" { # 21.1748s
[[ -n $TRAVIS ]] && skip
qp set_file co2.ezfio
qp set_mo_class --core="[1,2]" --act="[3-30]" --del="[31-42]"
run -187.969721107603 1.e-5
run -187.969556614801 1.e-5
}
@test "F2" { # 21.331s
[[ -n $TRAVIS ]] && skip
qp set_file f2.ezfio
qp set_mo_class --core="[1,2]" --act="[3-30]" --del="[31-62]"
run -199.068518708366 1.e-5
}
@test "[Cu(NH3)4]2+" { # 25.0417s
[[ -n $TRAVIS ]] && skip
@ -163,6 +176,6 @@ function run() {
[[ -n $TRAVIS ]] && skip
qp set_file hcn.ezfio
qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-55]"
run -93.0779744802522 1.e-5
run -93.0794109423741 2.e-5
}