LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-22 03:23:29 +01:00
Code Releases Activity

Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
Some checks failed
continuous-integration/drone/push Build is failing
Details

Browse Source
This commit is contained in:
Anthony Scemama 2022-05-13 10:17:28 +02:00
commit 774a1309ae
2 changed files with 13 additions and 9 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

8
src/cipsi/run_selection_slave.irp.f
View File

@ -61,10 +61,14 @@ subroutine run_selection_slave(thread,iproc,energy)
if (N /= buf%N) then if (N /= buf%N) then
print *, 'N=', N print *, 'N=', N
print *, 'buf%N=', buf%N print *, 'buf%N=', buf%N
print *, 'bug in ', irp_here print *, 'In ', irp_here, ': N /= buf%N'
stop '-1' stop -1
end if end if
end if end if
if (i_generator > N_det_generators) then
print *, 'In ', irp_here, ': i_generator > N_det_generators'
stop -1
endif
call select_connected(i_generator,energy,pt2_data,buf,subset,pt2_F(i_generator)) call select_connected(i_generator,energy,pt2_data,buf,subset,pt2_F(i_generator))
endif endif

14
src/fci/40.fci.bats
View File

@ -40,13 +40,6 @@ function run_stoch() {
run_stoch -49.14104086 0.0001 10000 run_stoch -49.14104086 0.0001 10000
} }
@test "F2" { # 0:03:34
[[ -n $TRAVIS ]] && skip
qp set_file f2.ezfio
qp set_frozen_core
run_stoch -199.30821487 0.002 100000
}
@test "NH3" { # 0:00:11 @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]"
@ -186,3 +179,10 @@ function run_stoch() {
run_stoch -93.09855896 5.e-4 50000 run_stoch -93.09855896 5.e-4 50000
} }
@test "F2" { # 0:03:34
[[ -n $TRAVIS ]] && skip
qp set_file f2.ezfio
qp set_frozen_core
run_stoch -199.30821487 0.002 100000
}