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https://github.com/LCPQ/quantum_package
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Fixed travis
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4ddd03bde2
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@ -2,8 +2,8 @@ use bitmasks
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BEGIN_PROVIDER [ integer, fragment_count ]
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implicit none
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! fragment_count = (elec_alpha_num-n_core_orb)**2
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fragment_count = 1
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fragment_count = (elec_alpha_num-n_core_orb)**2
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! fragment_count = 1
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END_PROVIDER
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@ -31,7 +31,7 @@ s.set_perturbation("epstein_nesbet_2x2")
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s.unset_openmp()
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print s
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s = H_apply_zmq("mrcepa_PT2")
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s = H_apply("mrcepa_PT2")
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s.energy = "psi_energy"
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s.set_perturbation("epstein_nesbet_2x2")
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s.unset_openmp()
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@ -15,12 +15,12 @@ source $QP_ROOT/tests/bats/common.bats.sh
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energy="$(ezfio get cas_sd_zmq energy_pt2)"
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eq $energy -76.231084536315 5.E-5
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ezfio set determinants n_det_max 2048
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ezfio set determinants n_det_max 1024
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ezfio set determinants read_wf True
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ezfio set perturbation do_pt2_end True
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qp_run cassd_zmq $INPUT
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ezfio set determinants read_wf False
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energy="$(ezfio get cas_sd_zmq energy)"
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eq $energy -76.2300887947446 2.E-5
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eq $energy -76.2225863580749 2.E-5
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}
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@ -16,7 +16,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
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ezfio set mrcepa0 n_it_max_dressed_ci 3
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qp_run $EXE $INPUT
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energy="$(ezfio get mrcepa0 energy_pt2)"
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eq $energy -76.2385617521816 1.e-4
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eq $energy -76.2382106224545 1.e-4
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}
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@test "MRCC H2O cc-pVDZ" {
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@ -32,7 +32,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
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ezfio set mrcepa0 n_it_max_dressed_ci 3
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qp_run $EXE $INPUT
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energy="$(ezfio get mrcepa0 energy_pt2)"
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eq $energy -76.2385052514433 2.e-4
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eq $energy -76.2381673136696 2.e-4
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}
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@test "MRSC2 H2O cc-pVDZ" {
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@ -64,6 +64,6 @@ source $QP_ROOT/tests/bats/common.bats.sh
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ezfio set mrcepa0 n_it_max_dressed_ci 3
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qp_run $EXE $INPUT
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energy="$(ezfio get mrcepa0 energy_pt2)"
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eq $energy -76.2417725924747 2.e-4
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eq $energy -76.2411829210128 2.e-4
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}
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