From 2cd7922b81b5f9845543767991c555f2025aa91b Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Thu, 31 Mar 2016 10:59:46 +0200
Subject: [PATCH] changed lambda mrcc

---
 plugins/MRCC_Utils/mrcc_utils.irp.f | 12 ++++++------
 tests/bats/qp.bats                  |  6 +++---
 2 files changed, 9 insertions(+), 9 deletions(-)

diff --git a/plugins/MRCC_Utils/mrcc_utils.irp.f b/plugins/MRCC_Utils/mrcc_utils.irp.f
index 79e8dd32..62cc82cc 100644
--- a/plugins/MRCC_Utils/mrcc_utils.irp.f
+++ b/plugins/MRCC_Utils/mrcc_utils.irp.f
@@ -22,12 +22,12 @@ BEGIN_PROVIDER [ double precision, lambda_mrcc, (N_states,psi_det_size) ]
         i_pert_count += 1
         lambda_mrcc(k,i) = 0.d0
       endif
-      double precision, parameter    :: x = 2.d0
-      if (lambda_mrcc(k,i) > x) then
-        lambda_mrcc(k,i) = x
-      else if (lambda_mrcc(k,i) < -x) then
-        lambda_mrcc(k,i) = -x
-      endif
+!      double precision, parameter    :: x = 2.d0
+!      if (lambda_mrcc(k,i) > x) then
+!        lambda_mrcc(k,i) = x
+!      else if (lambda_mrcc(k,i) < -x) then
+!        lambda_mrcc(k,i) = -x
+!      endif
     enddo
   enddo
  
diff --git a/tests/bats/qp.bats b/tests/bats/qp.bats
index 1be43412..17e2d859 100644
--- a/tests/bats/qp.bats
+++ b/tests/bats/qp.bats
@@ -53,7 +53,7 @@ function test_exe() {
 }
 
 function run_HF() {
-  thresh=1.e-8
+  thresh=1.e-7
   test_exe SCF || skip
   ezfio set_file $1
   ezfio set hartree_fock thresh_scf 1.e-10
@@ -155,7 +155,7 @@ function run_all_1h_1p() {
   ezfio set determinants read_wf True
   qp_run mrcc_cassd $INPUT  
   energy="$(ezfio get mrcc_cassd energy)"
-  eq $energy -76.2289109271715     1.E-3
+  eq $energy -76.2288641014933E+02  1.e-4
   
 }
 
@@ -166,7 +166,7 @@ function run_all_1h_1p() {
 }
 
 @test "SCF H2O VDZ pseudo" {
-  run_HF  h2o_pseudo.ezfio  -0.169483703904991E+02
+  run_HF  h2o_pseudo.ezfio  -16.9483705
 }
 
 @test "FCI H2O VDZ pseudo" {