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https://github.com/LCPQ/quantum_package
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Fixed travis
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@ -1,5 +0,0 @@
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program save_HF
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implicit none
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call save_ref_determinant
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end
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@ -21,19 +21,19 @@ function run_HF() {
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}
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function run_FCI_ZMQ() {
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function run_FCI() {
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thresh=5.e-5
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test_exe fci_zmq|| skip
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test_exe FCI || skip
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qp_edit -c $1
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ezfio set_file $1
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ezfio set perturbation do_pt2 True
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ezfio set determinants n_det_max $2
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ezfio set davidson threshold_davidson 1.e-10
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qp_run fci_zmq $1
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energy="$(ezfio get full_ci_zmq energy)"
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qp_run FCI $1
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energy="$(ezfio get FCI energy | tr '[]' ' ')"
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eq $energy $3 $thresh
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energy_pt2="$(ezfio get full_ci_zmq energy_pt2)"
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energy_pt2="$(ezfio get FCI energy_pt2 | tr '[]' ' ')"
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eq $energy_pt2 $4 $thresh
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}
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@ -48,6 +48,6 @@ function run_FCI_ZMQ() {
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@test "FCI H2O VDZ pseudo" {
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qp_set_mo_class h2o_pseudo.ezfio -core "[1]" -act "[2-12]" -del "[13-23]"
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run_FCI_ZMQ h2o_pseudo.ezfio 2000 -17.0399584106077 -17.0400170044515
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run_FCI h2o_pseudo.ezfio 2000 -17.0399584106077 -17.0400170044515
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}
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