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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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commit
774a1309ae
@ -61,10 +61,14 @@ subroutine run_selection_slave(thread,iproc,energy)
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if (N /= buf%N) then
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print *, 'N=', N
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print *, 'buf%N=', buf%N
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print *, 'bug in ', irp_here
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stop '-1'
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print *, 'In ', irp_here, ': N /= buf%N'
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stop -1
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end if
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end if
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if (i_generator > N_det_generators) then
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print *, 'In ', irp_here, ': i_generator > N_det_generators'
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stop -1
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endif
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call select_connected(i_generator,energy,pt2_data,buf,subset,pt2_F(i_generator))
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endif
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@ -40,13 +40,6 @@ function run_stoch() {
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run_stoch -49.14104086 0.0001 10000
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}
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@test "F2" { # 0:03:34
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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 -199.30821487 0.002 100000
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}
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@test "NH3" { # 0:00:11
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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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@ -186,3 +179,10 @@ function run_stoch() {
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run_stoch -93.09855896 5.e-4 50000
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}
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@test "F2" { # 0:03:34
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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 -199.30821487 0.002 100000
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}
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