LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-07 14:03:37 +01:00
Code Releases Activity

Fixed tests for Drone CI
Some checks reported errors
continuous-integration/drone/push Build was killed
Details

Browse Source
This commit is contained in:
Anthony Scemama 2022-05-12 11:48:40 +02:00
parent 7df3287241
commit 185f3a500c
3 changed files with 60 additions and 52 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

105
src/fci/40.fci.bats
View File

@ -8,12 +8,12 @@ function run() {
test_exe fci || skip test_exe fci || skip
qp edit --check qp edit --check
qp set perturbation do_pt2 False qp set perturbation do_pt2 False
qp set determinants n_det_max 8000 qp set determinants n_det_max $3
qp set determinants n_states 1 qp set determinants n_states 1
qp set davidson threshold_davidson 1.e-10 qp set davidson threshold_davidson 1.e-10
qp set davidson n_states_diag 8 qp set davidson n_states_diag 8
qp run fci qp run fci
energy1="$(ezfio get fci energy | tr '[]' ' ' | cut -d ',' -f 1)" energy1="$(qp get fci energy | tr '[]' ' ' | cut -d ',' -f 1)"
eq $energy1 $1 $thresh eq $energy1 $1 $thresh
} }
@ -22,166 +22,167 @@ function run_stoch() {
thresh=$2 thresh=$2
test_exe fci || skip test_exe fci || skip
qp set perturbation do_pt2 True 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_det_max $3
qp set determinants n_states 1 qp set determinants n_states 1
qp set davidson threshold_davidson 1.e-10 qp set davidson threshold_davidson 1.e-10
qp set davidson n_states_diag 1 qp set davidson n_states_diag 1
qp run fci qp run fci
energy1="$(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 eq $energy1 $1 $thresh
} }
@test "B-B" {
@test "B-B" { # 0:00:10
qp set_file b2_stretched.ezfio qp set_file b2_stretched.ezfio
qp set determinants n_det_max 10000 qp set determinants n_det_max 10000
qp set_frozen_core 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 [[ -n $TRAVIS ]] && skip
qp set_file f2.ezfio qp set_file f2.ezfio
qp set_frozen_core 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_file nh3.ezfio
qp set_mo_class --core="[1-4]" --act="[5-72]" 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_file dhno.ezfio
qp set_mo_class --core="[1-7]" --act="[8-64]" 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 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_file h2o2.ezfio
qp set_mo_class --core="[1-2]" --act="[3-24]" --del="[25-38]" 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 [[ -n $TRAVIS ]] && skip
qp set_file hbo.ezfio 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 [[ -n $TRAVIS ]] && skip
qp set_file h2o.ezfio 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 [[ -n $TRAVIS ]] && skip
qp set_file clo.ezfio 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 [[ -n $TRAVIS ]] && skip
qp set_file so.ezfio 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 [[ -n $TRAVIS ]] && skip
qp set_file h2s.ezfio 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 [[ -n $TRAVIS ]] && skip
qp set_file oh.ezfio 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 [[ -n $TRAVIS ]] && skip
qp set_file sih2_3b1.ezfio 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 [[ -n $TRAVIS ]] && skip
qp set_file h3coh.ezfio 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 [[ -n $TRAVIS ]] && skip
qp set_file sih3.ezfio 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 [[ -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 -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 [[ -n $TRAVIS ]] && skip
qp set_file clf.ezfio 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 [[ -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 -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 [[ -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 -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 [[ -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 -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 [[ -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 -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 [[ -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 -187.970184372047 1.5e-3 100000 run_stoch -188.00154729 2.e-3 50000
} }
@test "[Cu(NH3)4]2+" { # 0:01:53
@test "[Cu(NH3)4]2+" { # 25.0417s
[[ -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 -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 [[ -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 -93.0777619629755 1.e-3 100000 run_stoch -93.09855896 5.e-4 50000
} }

6
src/fci/EZFIO.cfg
View File

@ -10,3 +10,9 @@ doc: Calculated |FCI| energy + |PT2|
interface: ezfio interface: ezfio
size: (determinants.n_states) size: (determinants.n_states)
[energy_extrapolated]
type: double precision
doc: Calculated |FCI| energy + |PT2|
interface: ezfio
size: (determinants.n_states)

1
src/iterations/print_extrapolation.irp.f
View File

@ -41,6 +41,7 @@ subroutine print_extrapolated_energy
enddo enddo
print *, '' print *, ''
call ezfio_set_fci_energy_extrapolated(extrapolated_energy(2,1:N_states))
end subroutine end subroutine