From 434c1d1e61862e357147bdd20c1f223bb96f2446 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Wed, 27 Jan 2016 00:50:45 +0100
Subject: [PATCH] Updated tests in Spherical AOs

---
 tests/bats/qp.bats | 12 ++++++------
 1 file changed, 6 insertions(+), 6 deletions(-)

diff --git a/tests/bats/qp.bats b/tests/bats/qp.bats
index 7224466e..ab686d71 100644
--- a/tests/bats/qp.bats
+++ b/tests/bats/qp.bats
@@ -100,11 +100,11 @@ function run_FCI() {
 }
 
 @test "SCF H2O cc-pVDZ" {
-  run_HF  h2o.ezfio  -76.0273597128701 
+  run_HF  h2o.ezfio  -76.0270218692377 
 }
 
 @test "FCI H2O cc-pVDZ" {
-  run_FCI h2o.ezfio 10000  -76.241461732569   -76.2471202055693
+  run_FCI h2o.ezfio 10000  -76.2382562245107  -76.2433933430971
 }
 
 @test "CAS_SD H2O cc-pVDZ" {
@@ -116,7 +116,7 @@ function run_FCI() {
   qp_set_mo_class $INPUT -core "[1]" -inact "[2,5]" -act "[3,4,6,7]" -virt "[8-25]"
   qp_run cas_sd_selected $INPUT 
   energy="$(ezfio get cas_sd energy)"
-  eq $energy -76.2216908793757 1.E-6
+  eq $energy -76.2219816183745 1.E-6
 }
 
 @test "MRCC H2O cc-pVDZ" {
@@ -128,7 +128,7 @@ function run_FCI() {
   ezfio set determinants read_wf True
   qp_run mrcc_cassd $INPUT 
   energy="$(ezfio get mrcc_cassd energy)"
-  eq $energy -76.2299480565054 1.E-3
+  eq $energy -76.2313853324571 1.E-3
 }
 
 
@@ -138,11 +138,11 @@ function run_FCI() {
 }
 
 @test "SCF H2O VDZ pseudo" {
-  run_HF  h2o_pseudo.ezfio  -16.9487841972853
+  run_HF  h2o_pseudo.ezfio  -16.9483703904632
 }
 
 @test "FCI H2O VDZ pseudo" {
-  run_FCI h2o_pseudo.ezfio 2000    -17.1593409053142  -17.1699581090466
+  run_FCI h2o_pseudo.ezfio 2000    -17.1550015533975  -17.1645044211228
 }
 
 #=== Convert