From 3c6e775291ea5731f3dec9c12560b06178373378 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Sat, 29 Sep 2018 01:03:25 +0200
Subject: [PATCH] Fixed tests

---
 .travis.yml             |  2 +-
 tests/bats/mrcc.bats    | 48 +++++++++++++++++++++++++++++++++++++++++
 tests/bats/mrcepa0.bats | 10 ++++-----
 3 files changed, 54 insertions(+), 6 deletions(-)
 create mode 100644 tests/bats/mrcc.bats

diff --git a/.travis.yml b/.travis.yml
index 10b19f7f..3caa3d90 100644
--- a/.travis.yml
+++ b/.travis.yml
@@ -32,7 +32,7 @@ python:
 
 script: 
   - ./configure  ./config/travis.cfg
-  - source ./quantum_package.rc ; qp_module.py install Full_CI Full_CI_ZMQ Hartree_Fock CAS_SD_ZMQ mrcepa0 All_singles
+  - source ./quantum_package.rc ; qp_module.py install Full_CI Full_CI_ZMQ Hartree_Fock CAS_SD_ZMQ mrcc All_singles
   - source ./quantum_package.rc ; cd ~ ; install_lapack.sh ; cd $QP_ROOT
   - source ./quantum_package.rc ; ninja
   - source ./quantum_package.rc ; cd ocaml ; make ; cd -
diff --git a/tests/bats/mrcc.bats b/tests/bats/mrcc.bats
new file mode 100644
index 00000000..3742551a
--- /dev/null
+++ b/tests/bats/mrcc.bats
@@ -0,0 +1,48 @@
+#!/usr/bin/env bats
+
+source $QP_ROOT/tests/bats/common.bats.sh
+
+#=== H2O
+@test "MRCC-lambda H2O cc-pVDZ" {
+  INPUT=h2o.ezfio
+  EXE=mrcc
+  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 mrcc lambda_type 1
+  ezfio set mrcc perturbative_triples 0
+  ezfio set mrcc n_it_max_dressed_ci 3
+  cp -r $INPUT TMP ; qp_run $EXE TMP 
+  ezfio set_file TMP
+  energy="$(ezfio get mrcc energy)"
+  energy_pt2="$(ezfio get mrcc energy_pt2)"
+  rm -rf TMP
+  eq $energy -76.2294920123364 1.e-4
+  eq $energy_pt2 -76.2382119593925 1.e-4
+}
+
+
+@test "MRCC H2O cc-pVDZ" {
+  INPUT=h2o.ezfio
+  EXE=mrcc
+  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 mrcc lambda_type 0
+  ezfio set mrcc perturbative_triples 0
+  ezfio set mrcc n_it_max_dressed_ci 3
+  cp -r $INPUT TMP ; qp_run $EXE TMP 
+  ezfio set_file TMP
+  energy="$(ezfio get mrcc energy)"
+  energy_pt2="$(ezfio get mrcc energy_pt2)"
+  rm -rf TMP
+  eq $energy -76.2294460531211 1.e-4
+  eq $energy_pt2 -76.2381753982904 1.e-4
+}
+
diff --git a/tests/bats/mrcepa0.bats b/tests/bats/mrcepa0.bats
index 1d1fd475..de96e665 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
@@ -17,7 +17,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
   ezfio set mrcepa0 n_it_max_dressed_ci 3
   cp -r $INPUT TMP ; qp_run $EXE TMP 
   ezfio set_file TMP
-  energy="$(ezfio get mrcc energy)"
+  energy="$(ezfio get mrcepa0 energy_pt2)"
   rm -rf TMP
   eq $energy -76.2382975461183 1.e-4
 }
@@ -25,7 +25,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
 
 @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
@@ -37,14 +37,14 @@ source $QP_ROOT/tests/bats/common.bats.sh
   ezfio set mrcepa0 n_it_max_dressed_ci 3
   cp -r $INPUT TMP ; qp_run $EXE TMP 
   ezfio set_file TMP
-  energy="$(ezfio get mrcc energy)"
+  energy="$(ezfio get mrcepa0 energy_pt2)"
   rm -rf TMP
   eq $energy -76.2382468380776 1.e-4
 }
 
 #@test "MRCC-stoch H2O cc-pVDZ" {
 #  INPUT=h2o.ezfio
-#  EXE=mrcc
+#  EXE=mrcc_zmq
 #  test_exe $EXE || skip
 #  qp_edit -c $INPUT  
 #  ezfio set_file $INPUT