diff --git a/src/fci/40.fci.bats b/src/fci/40.fci.bats index 89c65c94..9b99d865 100644 --- a/src/fci/40.fci.bats +++ b/src/fci/40.fci.bats @@ -8,12 +8,12 @@ function run() { test_exe fci || skip qp edit --check qp set perturbation do_pt2 False - qp set determinants n_det_max 8000 + qp set determinants n_det_max $3 qp set determinants n_states 1 qp set davidson threshold_davidson 1.e-10 qp set davidson n_states_diag 8 qp run fci - energy1="$(ezfio get fci energy | tr '[]' ' ' | cut -d ',' -f 1)" + energy1="$(qp get fci energy | tr '[]' ' ' | cut -d ',' -f 1)" eq $energy1 $1 $thresh } @@ -22,166 +22,167 @@ function run_stoch() { thresh=$2 test_exe fci || skip qp set perturbation do_pt2 True + qp set perturbation pt2_relative_error 0.005 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)" + energy1="$(qp get fci energy_extrapolated | tr '[]' ' ' | cut -d ',' -f 1)" eq $energy1 $1 $thresh } -@test "B-B" { + +@test "B-B" { # 0:00:10 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 + run_stoch -49.14104086 0.0001 10000 } -@test "F2" { # 4.07m +@test "F2" { # 0:03:34 [[ -n $TRAVIS ]] && skip qp set_file f2.ezfio qp set_frozen_core - run_stoch -199.304922384814 3.e-4 100000 + run_stoch -199.30821487 0.002 100000 } -@test "NH3" { # 10.6657s +@test "NH3" { # 0:00:11 qp set_file nh3.ezfio qp set_mo_class --core="[1-4]" --act="[5-72]" - run -56.244753429144986 3.e-4 100000 + run -56.24474790 1.e-5 10000 } -@test "DHNO" { # 11.4721s +@test "DHNO" { # 0:00:10 qp set_file dhno.ezfio qp set_mo_class --core="[1-7]" --act="[8-64]" - run -130.459020029816 3.e-4 100000 + run -130.45901042 1.e-4 10000 } -@test "HCO" { # 12.2868s +@test "HCO" { # 0:01:16 qp set_file hco.ezfio - run -113.393356604085 1.e-3 100000 + run_stoch -113.41658256 1.e-3 50000 } -@test "H2O2" { # 12.9214s +@test "H2O2" { # 0:01:48 qp set_file h2o2.ezfio qp set_mo_class --core="[1-2]" --act="[3-24]" --del="[25-38]" - run -151.005848404095 2.e-3 100000 + run_stoch -151.02317880 2.e-3 100000 } -@test "HBO" { # 13.3144s +@test "HBO" { # 0:00:46 [[ -n $TRAVIS ]] && skip qp set_file hbo.ezfio - run -100.214099486337 1.e-3 100000 + run_stoch -100.22361288 1.e-4 50000 } -@test "H2O" { # 11.3727s +@test "H2O" { # 0:01:05 [[ -n $TRAVIS ]] && skip qp set_file h2o.ezfio - run -76.2361605151999 2.e-3 100000 + run_stoch -76.24347962 1.e-4 100000 } -@test "ClO" { # 13.3755s +@test "ClO" { # 0:03:07 [[ -n $TRAVIS ]] && skip qp set_file clo.ezfio - run -534.546453546852 1.e-3 100000 + run_stoch -534.58202840 1.e-3 100000 } -@test "SO" { # 13.4952s +@test "SO" { # 0:01:49 [[ -n $TRAVIS ]] && skip qp set_file so.ezfio - run -26.0176563764039 1.e-3 100000 + run_stoch -26.04335528 5.e-3 100000 } -@test "H2S" { # 13.6745s +@test "H2S" { # 0:01:12 [[ -n $TRAVIS ]] && skip qp set_file h2s.ezfio - run -398.859577605891 5.e-4 100000 + run_stoch -398.87187312 1.e-3 50000 } -@test "OH" { # 13.865s +@test "OH" { # 0:00:41 [[ -n $TRAVIS ]] && skip qp set_file oh.ezfio - run -75.6121856748294 3.e-4 100000 + run_stoch -75.62393829 1.e-3 50000 } -@test "SiH2_3B1" { # 13.938ss +@test "SiH2_3B1" { # 0:00:50 [[ -n $TRAVIS ]] && skip qp set_file sih2_3b1.ezfio - run -290.0175411299477 3.e-4 100000 + run_stoch -290.02083172 3.e-5 50000 } -@test "H3COH" { # 14.7299s +@test "H3COH" { # 0:01:05 [[ -n $TRAVIS ]] && skip qp set_file h3coh.ezfio - run -115.205632960026 1.e-3 100000 + run_stoch -115.22625460 2.e-3 50000 } -@test "SiH3" { # 15.99s +@test "SiH3" { # 0:01:09 [[ -n $TRAVIS ]] && skip qp set_file sih3.ezfio - run -5.57241217753818 5.e-4 100000 + run_stoch -5.57818759 1.e-3 50000 } -@test "CH4" { # 16.1612s +@test "CH4" { # 0:02:06 [[ -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 + run_stoch -40.24195947 1.e-4 100000 } -@test "ClF" { # 16.8864s +@test "ClF" { # 0:01:55 [[ -n $TRAVIS ]] && skip qp set_file clf.ezfio - run -559.169748890031 1.5e-3 100000 + run_stoch -559.20157348 1.e-3 50000 } -@test "SO2" { # 17.5645s +@test "SO2" { # 0:00:24 [[ -n $TRAVIS ]] && skip qp set_file so2.ezfio qp set_mo_class --core="[1-8]" --act="[9-87]" - run -41.5746738713298 1.5e-3 100000 + run_stoch -41.57468087 1.e-4 50000 } -@test "C2H2" { # 17.6827s +@test "C2H2" { # 0:00:57 [[ -n $TRAVIS ]] && skip qp set_file c2h2.ezfio qp set_mo_class --act="[1-30]" --del="[31-36]" - run -12.3685464085969 2.e-3 100000 + run_stoch -12.38655876 1.e-3 50000 } -@test "N2" { # 18.0198s +@test "N2" { # 0:01:15 [[ -n $TRAVIS ]] && skip qp set_file n2.ezfio qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-60]" - run -109.287917088107 1.5e-3 100000 + run_stoch -109.31133266 2.e-3 50000 } -@test "N2H4" { # 18.5006s +@test "N2H4" { # 0:00:51 [[ -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 + run_stoch -111.38161063 1.e-3 50000 } -@test "CO2" { # 21.1748s +@test "CO2" { # 0:01:00 [[ -n $TRAVIS ]] && skip qp set_file co2.ezfio qp set_mo_class --core="[1,2]" --act="[3-30]" --del="[31-42]" - run -187.970184372047 1.5e-3 100000 + run_stoch -188.00154729 2.e-3 50000 } - -@test "[Cu(NH3)4]2+" { # 25.0417s +@test "[Cu(NH3)4]2+" { # 0:01:53 [[ -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 -1862.9869374387192 3.e-04 100000 + run_stoch -1862.98705091 1.e-05 50000 } -@test "HCN" { # 20.3273s +@test "HCN" { # 0:01:26 [[ -n $TRAVIS ]] && skip qp set_file hcn.ezfio qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-55]" - run -93.0777619629755 1.e-3 100000 + run_stoch -93.09855896 5.e-4 50000 } diff --git a/src/fci/EZFIO.cfg b/src/fci/EZFIO.cfg index d897428a..6b46a85f 100644 --- a/src/fci/EZFIO.cfg +++ b/src/fci/EZFIO.cfg @@ -10,3 +10,9 @@ doc: Calculated |FCI| energy + |PT2| interface: ezfio size: (determinants.n_states) +[energy_extrapolated] +type: double precision +doc: Calculated |FCI| energy + |PT2| +interface: ezfio +size: (determinants.n_states) + diff --git a/src/iterations/print_extrapolation.irp.f b/src/iterations/print_extrapolation.irp.f index cb46fb67..e07cc1ed 100644 --- a/src/iterations/print_extrapolation.irp.f +++ b/src/iterations/print_extrapolation.irp.f @@ -41,6 +41,7 @@ subroutine print_extrapolated_energy enddo print *, '' + call ezfio_set_fci_energy_extrapolated(extrapolated_energy(2,1:N_states)) end subroutine