From 3ca45776cbde2e2ab9edf91c79b63d72fdc803a0 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Wed, 2 Jan 2019 21:40:18 +0100
Subject: [PATCH] irpf90 v1.7.3

---
 .travis.yml                 | 2 +-
 configure                   | 2 +-
 src/cis/30.cis.bats         | 4 ++--
 src/cis/cis.irp.f           | 4 ++--
 src/cisd/cisd.irp.f         | 4 ++--
 src/hartree_fock/20.hf.bats | 4 +++-
 6 files changed, 11 insertions(+), 9 deletions(-)

diff --git a/.travis.yml b/.travis.yml
index 408feff4..0847b3d7 100644
--- a/.travis.yml
+++ b/.travis.yml
@@ -36,4 +36,4 @@ python:
 script: 
   - ./configure --install all --config ./config/travis.cfg 
   - source ./quantum_package.rc ; ninja -j 1 -v 
-  - source ./quantum_package.rc ; qp_test -a
+  - source ./quantum_package.rc ; qp_test -a -v
diff --git a/configure b/configure
index b3a9e96a..76be2e20 100755
--- a/configure
+++ b/configure
@@ -148,7 +148,7 @@ for PACKAGE in ${PACKAGES} ; do
     elif [[ ${PACKAGE} = irpf90 ]] ; then
 
             download \
-              "https://github.com/scemama/irpf90/archive/v1.7.2.tar.gz" \
+              "https://gitlab.com/scemama/irpf90/-/archive/v1.7.3/irpf90-v1.7.3.tar.gz" \
               "${QP_ROOT}"/external/irpf90.tar.gz
             (
               cd "${QP_ROOT}"/external
diff --git a/src/cis/30.cis.bats b/src/cis/30.cis.bats
index 58a031bd..8f8b2d24 100644
--- a/src/cis/30.cis.bats
+++ b/src/cis/30.cis.bats
@@ -33,7 +33,7 @@ function run() {
 }
 
 @test "H2O" {
-  run  h2o.ezfio  -76.02702187043107 -75.68543937698746 -75.61967438667698
+  run  h2o.ezfio  -76.02702187043107 -75.6854407466997  -75.61967556334928
 }
 
 @test "[Cu(NH3)4]2+" {
@@ -49,7 +49,7 @@ function run() {
 }
 
 @test "DHNO" {
-  run dhno.ezfio -130.4472288288198 -130.3571812907640 -130.2196267726907
+  run dhno.ezfio -130.4472288472718 -130.3571808164850 -130.2196257046987
 }
 
 @test "H3COH" {
diff --git a/src/cis/cis.irp.f b/src/cis/cis.irp.f
index fab81736..7238357e 100644
--- a/src/cis/cis.irp.f
+++ b/src/cis/cis.irp.f
@@ -14,9 +14,9 @@ subroutine run
 
   call H_apply_cis
   print *,  'N_det = ', N_det
+  print *,  'Energies  of the states:'
   do i = 1,N_states
-   print *,  'energy  = ',CI_energy(i) 
-   print *,  'E_corr  = ',CI_electronic_energy(i) - ref_bitmask_energy
+   print *,  i, CI_energy(i) 
   enddo
   call ezfio_set_cis_energy(CI_energy)
   psi_coef = ci_eigenvectors
diff --git a/src/cisd/cisd.irp.f b/src/cisd/cisd.irp.f
index ce21b194..8256e436 100644
--- a/src/cisd/cisd.irp.f
+++ b/src/cisd/cisd.irp.f
@@ -15,8 +15,8 @@ subroutine run
   call H_apply_cisd
   print *,  'N_det = ', N_det
   do i = 1,N_states
-   print *,  'energy  = ',CI_energy(i) 
-   print *,  'E_corr  = ',CI_electronic_energy(i) - ref_bitmask_energy
+   print *,  'energy  = ',CI_energy(i), &
+             'E_corr  = ',CI_electronic_energy(i) - ref_bitmask_energy
   enddo
   psi_coef = ci_eigenvectors
   SOFT_TOUCH psi_coef
diff --git a/src/hartree_fock/20.hf.bats b/src/hartree_fock/20.hf.bats
index fe760036..48b68331 100644
--- a/src/hartree_fock/20.hf.bats
+++ b/src/hartree_fock/20.hf.bats
@@ -8,7 +8,7 @@ function run() {
   test_exe scf || skip
   qp_edit -c $1
   ezfio set_file $1
-  ezfio set scf_utils thresh_scf 1.e-10
+  ezfio set scf_utils thresh_scf 1.e-12
   qp_run scf $1
   qp_set_frozen_core $1
   energy="$(ezfio get hartree_fock energy)"
@@ -26,6 +26,8 @@ function run() {
 }
 
 @test "[Cu(NH3)4]2+" {
+  ezfio set_file cu_nh3_4_2plus.ezfio
+  ezfio set scf_utils thresh_scf 1.e-10
   run  cu_nh3_4_2plus.ezfio -1862.97590388214
 }