188 lines
4.2 KiB
Bash
188 lines
4.2 KiB
Bash
#!/usr/bin/env bats
|
|
|
|
source $QP_ROOT/tests/bats/common.bats.sh
|
|
source $QP_ROOT/quantum_package.rc
|
|
|
|
function run() {
|
|
thresh=$2
|
|
test_exe fci || skip
|
|
qp edit --check
|
|
qp set perturbation do_pt2 False
|
|
qp set determinants n_det_max 8000
|
|
qp set determinants n_states 1
|
|
qp set davidson threshold_davidson 1.e-10
|
|
qp set davidson n_states_diag 8
|
|
qp run fci
|
|
energy1="$(ezfio get fci energy | tr '[]' ' ' | cut -d ',' -f 1)"
|
|
eq $energy1 $1 $thresh
|
|
}
|
|
|
|
|
|
function run_stoch() {
|
|
thresh=$2
|
|
test_exe fci || skip
|
|
qp set perturbation do_pt2 True
|
|
qp set determinants n_det_max $3
|
|
qp set determinants n_states 1
|
|
qp set davidson threshold_davidson 1.e-10
|
|
qp set davidson n_states_diag 1
|
|
qp run fci
|
|
energy1="$(ezfio get fci energy_pt2 | tr '[]' ' ' | cut -d ',' -f 1)"
|
|
eq $energy1 $1 $thresh
|
|
}
|
|
|
|
@test "B-B" {
|
|
qp set_file b2_stretched.ezfio
|
|
qp set determinants n_det_max 10000
|
|
qp set_frozen_core
|
|
run_stoch -49.14103054419 3.e-4 10000
|
|
}
|
|
|
|
@test "F2" { # 4.07m
|
|
[[ -n $TRAVIS ]] && skip
|
|
qp set_file f2.ezfio
|
|
qp set_frozen_core
|
|
run_stoch -199.304922384814 3.e-4 100000
|
|
}
|
|
|
|
@test "NH3" { # 10.6657s
|
|
qp set_file nh3.ezfio
|
|
qp set_mo_class --core="[1-4]" --act="[5-72]"
|
|
run -56.244753429144986 3.e-4 100000
|
|
}
|
|
|
|
@test "DHNO" { # 11.4721s
|
|
qp set_file dhno.ezfio
|
|
qp set_mo_class --core="[1-7]" --act="[8-64]"
|
|
run -130.459020029816 3.e-4 100000
|
|
}
|
|
|
|
@test "HCO" { # 12.2868s
|
|
qp set_file hco.ezfio
|
|
run -113.389297812482 6.e-4 100000
|
|
}
|
|
|
|
@test "H2O2" { # 12.9214s
|
|
qp set_file h2o2.ezfio
|
|
qp set_mo_class --core="[1-2]" --act="[3-24]" --del="[25-38]"
|
|
run -151.00467 1.e-4 100000
|
|
}
|
|
|
|
@test "HBO" { # 13.3144s
|
|
[[ -n $TRAVIS ]] && skip
|
|
qp set_file hbo.ezfio
|
|
run -100.21375705105 1.e-3 100000
|
|
}
|
|
|
|
@test "H2O" { # 11.3727s
|
|
[[ -n $TRAVIS ]] && skip
|
|
qp set_file h2o.ezfio
|
|
run -76.2361605151999 3.e-4 100000
|
|
}
|
|
|
|
@test "ClO" { # 13.3755s
|
|
[[ -n $TRAVIS ]] && skip
|
|
qp set_file clo.ezfio
|
|
run -534.545616787223 3.e-4 100000
|
|
}
|
|
|
|
@test "SO" { # 13.4952s
|
|
[[ -n $TRAVIS ]] && skip
|
|
qp set_file so.ezfio
|
|
run -26.0137894714319 1.e-3 100000
|
|
}
|
|
|
|
@test "H2S" { # 13.6745s
|
|
[[ -n $TRAVIS ]] && skip
|
|
qp set_file h2s.ezfio
|
|
run -398.859168655255 3.e-4 100000
|
|
}
|
|
|
|
@test "OH" { # 13.865s
|
|
[[ -n $TRAVIS ]] && skip
|
|
qp set_file oh.ezfio
|
|
run -75.6121856748294 3.e-4 100000
|
|
}
|
|
|
|
@test "SiH2_3B1" { # 13.938ss
|
|
[[ -n $TRAVIS ]] && skip
|
|
qp set_file sih2_3b1.ezfio
|
|
run -290.0175411299477 3.e-4 100000
|
|
}
|
|
|
|
@test "H3COH" { # 14.7299s
|
|
[[ -n $TRAVIS ]] && skip
|
|
qp set_file h3coh.ezfio
|
|
run -115.205191406072 3.e-4 100000
|
|
}
|
|
|
|
@test "SiH3" { # 15.99s
|
|
[[ -n $TRAVIS ]] && skip
|
|
qp set_file sih3.ezfio
|
|
run -5.57241217753818 3.e-4 100000
|
|
}
|
|
|
|
@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 -40.2409678239136 3.e-4 100000
|
|
}
|
|
|
|
@test "ClF" { # 16.8864s
|
|
[[ -n $TRAVIS ]] && skip
|
|
qp set_file clf.ezfio
|
|
run -559.1707464173 3.e-4 100000
|
|
}
|
|
|
|
@test "SO2" { # 17.5645s
|
|
[[ -n $TRAVIS ]] && skip
|
|
qp set_file so2.ezfio
|
|
qp set_mo_class --core="[1-8]" --act="[9-87]"
|
|
run -41.5746738713298 3.e-4 100000
|
|
}
|
|
|
|
@test "C2H2" { # 17.6827s
|
|
[[ -n $TRAVIS ]] && skip
|
|
qp set_file c2h2.ezfio
|
|
qp set_mo_class --act="[1-30]" --del="[31-36]"
|
|
run -12.3671816782954 3.e-4 100000
|
|
}
|
|
|
|
@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 -109.28858440086 3.e-4 100000
|
|
}
|
|
|
|
@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 -111.367332681559 3.e-4 100000
|
|
}
|
|
|
|
@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 -187.96924172901 3.e-4 100000
|
|
}
|
|
|
|
|
|
@test "[Cu(NH3)4]2+" { # 25.0417s
|
|
[[ -n $TRAVIS ]] && skip
|
|
qp set_file cu_nh3_4_2plus.ezfio
|
|
qp set_mo_class --core="[1-24]" --act="[25-45]" --del="[46-87]"
|
|
run -1862.97568806589 3.e-04 100000
|
|
}
|
|
|
|
@test "HCN" { # 20.3273s
|
|
[[ -n $TRAVIS ]] && skip
|
|
qp set_file hcn.ezfio
|
|
qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-55]"
|
|
run -93.0771143355433 3.e-4 100000
|
|
}
|
|
|