From da5768f5fe48307bc9735a09fb605068acf7f5d5 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Wed, 11 Nov 2020 19:13:04 +0100
Subject: [PATCH] Fixed tests

---
 src/cis/20.cis.bats                   |  3 ++-
 src/cisd/30.cisd.bats                 |  3 ++-
 src/fci/40.fci.bats                   | 26 +++++++++++++-------------
 src/mo_two_e_ints/map_integrals.irp.f |  2 +-
 4 files changed, 18 insertions(+), 16 deletions(-)

diff --git a/src/cis/20.cis.bats b/src/cis/20.cis.bats
index 6dcb2c52..4f255c7b 100644
--- a/src/cis/20.cis.bats
+++ b/src/cis/20.cis.bats
@@ -129,7 +129,8 @@ function run() {
 
 @test "[Cu(NH3)4]2+" { # 29.7711s  3.45478m
   [[ -n ${TRAVIS} ]] && skip
-  run  cu_nh3_4_2plus.ezfio -1862.97958709248 -1862.92454796197 -1862.91130872182
+  run  cu_nh3_4_2plus.ezfio -1862.97958885180 -1862.92457657404 -1862.91134959451
+
 }
 
 @test "SO2" { # 32.092s 1.47785m
diff --git a/src/cisd/30.cisd.bats b/src/cisd/30.cisd.bats
index ba39d446..58d996f8 100644
--- a/src/cisd/30.cisd.bats
+++ b/src/cisd/30.cisd.bats
@@ -110,7 +110,8 @@ function run() {
   [[ -n $TRAVIS ]] && skip
   qp set_file cu_nh3_4_2plus.ezfio
   qp set_mo_class --core="[1-24]" --act="[25-45]" --del="[46-87]"
-  run -1862.98676507415  -1862.68809564033
+  run -1862.98689579931  -1862.6883044626563
+
 }
 
 @test "ClF" { # 30.3225s
diff --git a/src/fci/40.fci.bats b/src/fci/40.fci.bats
index 89effe4f..f2c78067 100644
--- a/src/fci/40.fci.bats
+++ b/src/fci/40.fci.bats
@@ -12,7 +12,7 @@ function run() {
   qp set determinants n_states  1
   qp set davidson threshold_davidson 1.e-10
   qp set davidson n_states_diag 8
-  qp run fci 
+  qp run fci
   energy1="$(ezfio get fci energy | tr '[]' ' ' | cut -d ',' -f 1)"
   eq $energy1 $1 $thresh
 }
@@ -26,12 +26,12 @@ function run_stoch() {
   qp set determinants n_states  1
   qp set davidson threshold_davidson 1.e-10
   qp set davidson n_states_diag 1
-  qp run fci 
+  qp run fci
   energy1="$(ezfio get fci energy_pt2 | tr '[]' ' ' | cut -d ',' -f 1)"
   eq $energy1 $1 $thresh
 }
 
-@test "B-B" {  
+@test "B-B" {
   qp set_file b2_stretched.ezfio
   qp set determinants n_det_max 10000
   qp set_frozen_core
@@ -53,7 +53,7 @@ function run_stoch() {
 
 @test "DHNO" { # 11.4721s
   qp set_file dhno.ezfio
-  qp set_mo_class --core="[1-7]" --act="[8-64]" 
+  qp set_mo_class --core="[1-7]" --act="[8-64]"
   run -130.459020029816 3.e-4  100000
 }
 
@@ -71,7 +71,7 @@ function run_stoch() {
 @test "HBO" { # 13.3144s
   [[ -n $TRAVIS ]] && skip
   qp set_file hbo.ezfio
-  run -100.21375705105  1.e-3  100000
+  run -100.212560384678 1.e-3  100000
 }
 
 @test "H2O" { # 11.3727s
@@ -89,7 +89,7 @@ function run_stoch() {
 @test "SO" { # 13.4952s
   [[ -n $TRAVIS ]] && skip
   qp set_file so.ezfio
-  run -26.0137894714319 1.e-3  100000
+  run -26.0096209515081 1.e-3  100000
 }
 
 @test "H2S" { # 13.6745s
@@ -98,7 +98,7 @@ function run_stoch() {
   run -398.859168655255 3.e-4  100000
 }
 
-@test "OH" { # 13.865s 
+@test "OH" { # 13.865s
   [[ -n $TRAVIS ]] && skip
   qp set_file oh.ezfio
   run -75.6121856748294 3.e-4   100000
@@ -132,13 +132,13 @@ function run_stoch() {
 @test "ClF" { # 16.8864s
   [[ -n $TRAVIS ]] && skip
   qp set_file clf.ezfio
-  run -559.1707464173 3.e-4  100000
+  run -559.169313755572 3.e-4  100000
 }
 
 @test "SO2" { # 17.5645s
   [[ -n $TRAVIS ]] && skip
   qp set_file so2.ezfio
-  qp set_mo_class --core="[1-8]" --act="[9-87]" 
+  qp set_mo_class --core="[1-8]" --act="[9-87]"
   run -41.5746738713298 3.e-4  100000
 }
 
@@ -146,14 +146,14 @@ function run_stoch() {
   [[ -n $TRAVIS ]] && skip
   qp set_file c2h2.ezfio
   qp set_mo_class --act="[1-30]" --del="[31-36]"
-  run -12.3671816782954 3.e-4  100000
+  run -12.3685464085969 3.e-4  100000
 }
 
 @test "N2" { # 18.0198s
   [[ -n $TRAVIS ]] && skip
   qp set_file n2.ezfio
   qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-60]"
-  run -109.28858440086  3.e-4  100000
+  run -109.28681540699360 3.e-4  100000
 }
 
 @test "N2H4" { # 18.5006s
@@ -167,7 +167,7 @@ function run_stoch() {
   [[ -n $TRAVIS ]] && skip
   qp set_file co2.ezfio
   qp set_mo_class --core="[1,2]" --act="[3-30]" --del="[31-42]"
-  run -187.96924172901 3.e-4  100000
+  run -187.968547952413 3.e-4  100000
 }
 
 
@@ -175,7 +175,7 @@ function run_stoch() {
   [[ -n $TRAVIS ]] && skip
   qp set_file cu_nh3_4_2plus.ezfio
   qp set_mo_class --core="[1-24]" --act="[25-45]" --del="[46-87]"
-  run -1862.97568806589  3.e-04  100000
+  run -1862.9869374387192  3.e-04  100000
 }
 
 @test "HCN" { # 20.3273s
diff --git a/src/mo_two_e_ints/map_integrals.irp.f b/src/mo_two_e_ints/map_integrals.irp.f
index 2221e0c9..354dd994 100644
--- a/src/mo_two_e_ints/map_integrals.irp.f
+++ b/src/mo_two_e_ints/map_integrals.irp.f
@@ -298,7 +298,7 @@ BEGIN_PROVIDER [ logical, banned_excitation, (mo_num,mo_num) ]
     call two_e_integrals_index(i,j,j,i,idx)
     !DIR$ FORCEINLINE
     call map_get(mo_integrals_map,idx,tmp)
-    banned_excitation(i,j) = dabs(tmp) < 1.d-15
+    banned_excitation(i,j) = dabs(tmp) < 1.d-14
     banned_excitation(j,i) = banned_excitation(i,j)
   enddo
  enddo