Fixed travis

plugins/Full_CI_ZMQ/selection.irp.f

@@ -2,8 +2,8 @@ use bitmasks
 
 BEGIN_PROVIDER [ integer, fragment_count ]
   implicit none
-!  fragment_count = (elec_alpha_num-n_core_orb)**2
-  fragment_count = 1
+  fragment_count = (elec_alpha_num-n_core_orb)**2
+!  fragment_count = 1
 END_PROVIDER
 
 

plugins/MRCC_Utils/H_apply.irp.f

@@ -31,7 +31,7 @@ s.set_perturbation("epstein_nesbet_2x2")
 s.unset_openmp()
 print s
 
-s = H_apply_zmq("mrcepa_PT2")
+s = H_apply("mrcepa_PT2")
 s.energy = "psi_energy"
 s.set_perturbation("epstein_nesbet_2x2")
 s.unset_openmp()

tests/bats/cassd.bats

@@ -15,12 +15,12 @@ source $QP_ROOT/tests/bats/common.bats.sh
   energy="$(ezfio get cas_sd_zmq energy_pt2)"
   eq $energy -76.231084536315 5.E-5
 
-  ezfio set determinants n_det_max 2048 
+  ezfio set determinants n_det_max 1024 
   ezfio set determinants read_wf True
   ezfio set perturbation do_pt2_end True 
   qp_run cassd_zmq $INPUT  
   ezfio set determinants read_wf False
   energy="$(ezfio get cas_sd_zmq energy)"
-  eq $energy -76.2300887947446   2.E-5
+  eq $energy -76.2225863580749   2.E-5
 }
 

tests/bats/mrcepa0.bats

@@ -16,7 +16,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
   ezfio set mrcepa0 n_it_max_dressed_ci 3
   qp_run $EXE $INPUT  
   energy="$(ezfio get mrcepa0 energy_pt2)"
-  eq $energy -76.2385617521816 1.e-4
+  eq $energy -76.2382106224545 1.e-4
 }
 
 @test "MRCC H2O cc-pVDZ" {
@@ -32,7 +32,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
   ezfio set mrcepa0 n_it_max_dressed_ci 3
   qp_run $EXE $INPUT  
   energy="$(ezfio get mrcepa0 energy_pt2)"
-  eq $energy -76.2385052514433 2.e-4
+  eq $energy -76.2381673136696 2.e-4
 }
 
 @test "MRSC2 H2O cc-pVDZ" {
@@ -64,6 +64,6 @@ source $QP_ROOT/tests/bats/common.bats.sh
   ezfio set mrcepa0 n_it_max_dressed_ci 3
   qp_run $EXE $INPUT  
   energy="$(ezfio get mrcepa0 energy_pt2)"
-  eq $energy -76.2417725924747 2.e-4
+  eq $energy -76.2411829210128 2.e-4
 }