From 18b64d7bc47d2890a8758863e0566efdf178dba6 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Fri, 27 Jul 2018 11:04:30 +0200
Subject: [PATCH] Fixed tests

---
 plugins/Symmetry/find_sym.irp.f | 28 ----------------------------
 tests/bats/mrcepa0.bats         | 25 ++++++-------------------
 2 files changed, 6 insertions(+), 47 deletions(-)

diff --git a/plugins/Symmetry/find_sym.irp.f b/plugins/Symmetry/find_sym.irp.f
index 817638b4..d440279e 100644
--- a/plugins/Symmetry/find_sym.irp.f
+++ b/plugins/Symmetry/find_sym.irp.f
@@ -6,34 +6,6 @@ BEGIN_PROVIDER [ logical, molecule_is_linear ]
  molecule_is_linear = (minval(inertia_tensor_eigenvalues) < 1.d-5)
 END_PROVIDER
 
-BEGIN_PROVIDER [ logical, molecule_has_center_of_inversion ]
-  implicit none
-  BEGIN_DOC
-  ! If true, there is a center of inversion in the WF
-  END_DOC
-  molecule_has_center_of_inversion = .True.
-  integer                        :: i,j,k
-  double precision               :: point(3)
-  logical                        :: found
-  double precision, external     :: u_dot_u
-  do i=1,nucl_num
-    found = .False.
-    do j=1,nucl_num
-      if (nucl_charge(i) /= nucl_charge(j)) cycle
-      point(:) = nucl_coord_sym_transp(:,i) + nucl_coord_sym_transp(:,j)
-      if (u_dot_u(point,3) < 1.d-5) then
-        found = .True.
-        exit
-      endif
-    enddo
-    if (.not.found) then
-      molecule_has_center_of_inversion = .False.
-      exit
-    endif
-  enddo
-
-END_PROVIDER
-
 
 BEGIN_PROVIDER [ integer, sym_rotation_axis, (3) ]
   implicit none
diff --git a/tests/bats/mrcepa0.bats b/tests/bats/mrcepa0.bats
index e2025752..03122387 100644
--- a/tests/bats/mrcepa0.bats
+++ b/tests/bats/mrcepa0.bats
@@ -5,7 +5,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
 #=== H2O
 @test "MRCC-lambda H2O cc-pVDZ" {
   INPUT=h2o.ezfio
-  EXE=mrcc
+  EXE=mrcc_zmq
   test_exe $EXE || skip
   qp_edit -c $INPUT  
   ezfio set_file $INPUT
@@ -13,6 +13,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
   ezfio set determinants threshold_selectors  1.
   ezfio set determinants read_wf True
   ezfio set mrcepa0 lambda_type 1
+  ezfio set mrcepa0 perturbative_triples 0
   ezfio set mrcepa0 n_it_max_dressed_ci 3
   cp -r $INPUT TMP ; qp_run $EXE TMP 
   ezfio set_file TMP
@@ -21,27 +22,10 @@ source $QP_ROOT/tests/bats/common.bats.sh
   eq $energy -76.2379929298452 1.e-4
 }
 
-#@test "MRCC-stoch H2O cc-pVDZ" {
-#  INPUT=h2o.ezfio
-#  EXE=mrcc_zmq
-#  test_exe $EXE || skip
-#  qp_edit -c $INPUT  
-#  ezfio set_file $INPUT
-#  ezfio set determinants threshold_generators 1.
-#  ezfio set determinants threshold_selectors  1.
-#  ezfio set determinants read_wf True
-#  ezfio set mrcepa0 lambda_type 1
-#  ezfio set mrcepa0 n_it_max_dressed_ci 3
-#  cp -r $INPUT TMP ; qp_run $EXE TMP 
-#  ezfio set_file TMP
-#  energy="$(ezfio get mrcepa0 energy_pt2)"
-#  rm -rf TMP
-#  eq $energy -76.2379929298452 1.e-4
-#}
 
 @test "MRCC H2O cc-pVDZ" {
   INPUT=h2o.ezfio
-  EXE=mrcc
+  EXE=mrcc_zmq
   test_exe $EXE || skip
   qp_edit -c $INPUT  
   ezfio set_file $INPUT
@@ -49,6 +33,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
   ezfio set determinants threshold_selectors  1.
   ezfio set determinants read_wf True
   ezfio set mrcepa0 lambda_type 0
+  ezfio set mrcepa0 perturbative_triples 0
   ezfio set mrcepa0 n_it_max_dressed_ci 3
   cp -r $INPUT TMP ; qp_run $EXE TMP 
   ezfio set_file TMP
@@ -86,6 +71,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
   ezfio set determinants read_wf True
   ezfio set mrcepa0 lambda_type 1
   ezfio set mrcepa0 n_it_max_dressed_ci 3
+  ezfio set mrcepa0 perturbative_triples 0
   cp -r $INPUT TMP ; qp_run $EXE TMP 
   ezfio set_file TMP
   energy="$(ezfio get mrcepa0 energy_pt2)"
@@ -102,6 +88,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
   ezfio set determinants threshold_generators 1.
   ezfio set determinants threshold_selectors  1.
   ezfio set determinants read_wf True
+  ezfio set mrcepa0 perturbative_triples 0
   ezfio set mrcepa0 lambda_type 1
   ezfio set mrcepa0 n_it_max_dressed_ci 3
   cp -r $INPUT TMP ; qp_run $EXE TMP