mirror of
https://github.com/QuantumPackage/qp2.git
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![Anthony Scemama](/assets/img/avatar_default.png)
* fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison
182 lines
3.8 KiB
Bash
182 lines
3.8 KiB
Bash
#!/usr/bin/env bats
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source $QP_ROOT/tests/bats/common.bats.sh
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source $QP_ROOT/quantum_package.rc
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function run() {
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thresh=$2
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test_exe fci || skip
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qp edit --check
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qp set perturbation do_pt2 False
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qp set determinants n_det_max 8000
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qp set determinants n_states 1
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qp set davidson threshold_davidson 1.e-10
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qp set davidson n_states_diag 8
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qp run fci
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energy1="$(ezfio get fci energy | tr '[]' ' ' | cut -d ',' -f 1)"
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eq $energy1 $1 $thresh
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}
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function run_stoch() {
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thresh=$2
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test_exe fci || skip
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qp set perturbation do_pt2 True
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qp set determinants n_det_max 100000
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qp set determinants n_states 1
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qp set davidson threshold_davidson 1.e-10
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qp set davidson n_states_diag 1
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qp run fci
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energy1="$(ezfio get fci energy_pt2 | tr '[]' ' ' | cut -d ',' -f 1)"
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eq $energy1 $1 $thresh
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}
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@test "F2" { # 4.07m
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[[ -n $TRAVIS ]] && skip
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qp set_file f2.ezfio
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qp set_frozen_core
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run_stoch -199.30496 1.e-4
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}
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@test "NH3" { # 10.6657s
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qp set_file nh3.ezfio
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qp set_mo_class --core="[1-4]" --act="[5-72]"
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run -56.244753429144986 1.e-5
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}
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@test "DHNO" { # 11.4721s
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qp set_file dhno.ezfio
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qp set_mo_class --core="[1-7]" --act="[8-64]"
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run -130.458875747063 1.e-5
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}
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@test "HCO" { # 12.2868s
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qp set_file hco.ezfio
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run -113.296794171915 2.e-05
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}
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@test "H2O2" { # 12.9214s
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qp set_file h2o2.ezfio
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qp set_mo_class --core="[1-2]" --act="[3-24]" --del="[25-38]"
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run -151.004888189874 4.e-5
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}
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@test "HBO" { # 13.3144s
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[[ -n $TRAVIS ]] && skip
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qp set_file hbo.ezfio
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run -100.214185815312 1.e-5
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}
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@test "H2O" { # 11.3727s
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[[ -n $TRAVIS ]] && skip
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qp set_file h2o.ezfio
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run -76.2359268957699 2.e-5
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}
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@test "ClO" { # 13.3755s
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[[ -n $TRAVIS ]] && skip
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qp set_file clo.ezfio
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run -534.546005867797 5.e-5
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}
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@test "SO" { # 13.4952s
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[[ -n $TRAVIS ]] && skip
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qp set_file so.ezfio
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run -26.0144622194831 1.e-5
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}
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@test "H2S" { # 13.6745s
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[[ -n $TRAVIS ]] && skip
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qp set_file h2s.ezfio
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run -398.859480581924 1.e-5
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}
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@test "OH" { # 13.865s
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[[ -n $TRAVIS ]] && skip
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qp set_file oh.ezfio
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run -75.6119887538831 1.e-05
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}
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@test "SiH2_3B1" { # 13.938ss
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[[ -n $TRAVIS ]] && skip
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qp set_file sih2_3b1.ezfio
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run -290.017539006762 1.e-5
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}
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@test "H3COH" { # 14.7299s
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[[ -n $TRAVIS ]] && skip
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qp set_file h3coh.ezfio
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run -115.205054063687 1.e-5
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}
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@test "SiH3" { # 15.99s
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[[ -n $TRAVIS ]] && skip
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qp set_file sih3.ezfio
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run -5.57269434557089 2.e-05
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}
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@test "CH4" { # 16.1612s
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[[ -n $TRAVIS ]] && skip
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qp set_file ch4.ezfio
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qp set_mo_class --core="[1]" --act="[2-30]" --del="[31-59]"
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run -40.2409858175829 2.e-5
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}
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@test "ClF" { # 16.8864s
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[[ -n $TRAVIS ]] && skip
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qp set_file clf.ezfio
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run -559.170116079903 1.e-5
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}
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@test "SO2" { # 17.5645s
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[[ -n $TRAVIS ]] && skip
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qp set_file so2.ezfio
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qp set_mo_class --core="[1-8]" --act="[9-87]"
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run -41.5746738713298 5.e-5
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}
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@test "C2H2" { # 17.6827s
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[[ -n $TRAVIS ]] && skip
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qp set_file c2h2.ezfio
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qp set_mo_class --act="[1-30]" --del="[31-36]"
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run -12.3678973551285 2.e-5
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}
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@test "N2" { # 18.0198s
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[[ -n $TRAVIS ]] && skip
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qp set_file n2.ezfio
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qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-60]"
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run -109.291310557766 1.e-4
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}
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@test "N2H4" { # 18.5006s
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[[ -n $TRAVIS ]] && skip
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qp set_file n2h4.ezfio
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qp set_mo_class --core="[1-2]" --act="[3-24]" --del="[25-48]"
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run -111.367234092521 2.e-5
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}
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@test "CO2" { # 21.1748s
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[[ -n $TRAVIS ]] && skip
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qp set_file co2.ezfio
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qp set_mo_class --core="[1,2]" --act="[3-30]" --del="[31-42]"
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run -187.969556614801 1.e-5
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}
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@test "[Cu(NH3)4]2+" { # 25.0417s
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[[ -n $TRAVIS ]] && skip
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qp set_file cu_nh3_4_2plus.ezfio
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qp set_mo_class --core="[1-24]" --act="[25-45]" --del="[46-87]"
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run -1862.98610987882 1.e-05
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}
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@test "HCN" { # 20.3273s
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[[ -n $TRAVIS ]] && skip
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qp set_file hcn.ezfio
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qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-55]"
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run -93.0794109423741 2.e-5
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}
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