From 185f3a500ca8d3bdb49d59902266caa2910190af Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Thu, 12 May 2022 11:48:40 +0200
Subject: [PATCH] Fixed tests for Drone CI

---
 src/fci/40.fci.bats                      | 105 ++++++++++++-----------
 src/fci/EZFIO.cfg                        |   6 ++
 src/iterations/print_extrapolation.irp.f |   1 +
 3 files changed, 60 insertions(+), 52 deletions(-)

diff --git a/src/fci/40.fci.bats b/src/fci/40.fci.bats
index 89c65c94..9b99d865 100644
--- a/src/fci/40.fci.bats
+++ b/src/fci/40.fci.bats
@@ -8,12 +8,12 @@ function run() {
   test_exe fci || skip
   qp edit --check
   qp set perturbation do_pt2 False
-  qp set determinants n_det_max 8000
+  qp set determinants n_det_max $3
   qp set determinants n_states  1
   qp set davidson threshold_davidson 1.e-10
   qp set davidson n_states_diag 8
   qp run fci
-  energy1="$(ezfio get fci energy | tr '[]' ' ' | cut -d ',' -f 1)"
+  energy1="$(qp get fci energy | tr '[]' ' ' | cut -d ',' -f 1)"
   eq $energy1 $1 $thresh
 }
 
@@ -22,166 +22,167 @@ function run_stoch() {
   thresh=$2
   test_exe fci || skip
   qp set perturbation do_pt2 True
+  qp set perturbation pt2_relative_error 0.005
   qp set determinants n_det_max $3
   qp set determinants n_states  1
   qp set davidson threshold_davidson 1.e-10
   qp set davidson n_states_diag 1
   qp run fci
-  energy1="$(ezfio get fci energy_pt2 | tr '[]' ' ' | cut -d ',' -f 1)"
+  energy1="$(qp get fci energy_extrapolated | tr '[]' ' ' | cut -d ',' -f 1)"
   eq $energy1 $1 $thresh
 }
 
-@test "B-B" {
+
+@test "B-B" {  # 0:00:10
   qp set_file b2_stretched.ezfio
   qp set determinants n_det_max 10000
   qp set_frozen_core
-  run_stoch -49.14103054419 3.e-4 10000
+  run_stoch -49.14104086  0.0001  10000
 }
 
-@test "F2" { # 4.07m
+@test "F2" { # 0:03:34
   [[ -n $TRAVIS ]] && skip
   qp set_file f2.ezfio
   qp set_frozen_core
-  run_stoch -199.304922384814 3.e-4  100000
+  run_stoch -199.30821487  0.002  100000
 }
 
-@test "NH3" { # 10.6657s
+@test "NH3" { # 0:00:11
   qp set_file nh3.ezfio
   qp set_mo_class --core="[1-4]" --act="[5-72]"
-  run -56.244753429144986  3.e-4  100000
+  run -56.24474790 1.e-5  10000
 }
 
-@test "DHNO" { # 11.4721s
+@test "DHNO" { # 0:00:10 
   qp set_file dhno.ezfio
   qp set_mo_class --core="[1-7]" --act="[8-64]"
-  run -130.459020029816 3.e-4  100000
+  run -130.45901042  1.e-4  10000
 }
 
-@test "HCO" { # 12.2868s
+@test "HCO" { # 0:01:16 
   qp set_file hco.ezfio
-  run -113.393356604085 1.e-3  100000
+  run_stoch -113.41658256  1.e-3  50000
 }
 
-@test "H2O2" { # 12.9214s
+@test "H2O2" { # 0:01:48 
   qp set_file h2o2.ezfio
   qp set_mo_class --core="[1-2]" --act="[3-24]" --del="[25-38]"
-  run -151.005848404095 2.e-3  100000
+  run_stoch -151.02317880 2.e-3  100000
 }
 
-@test "HBO" { # 13.3144s
+@test "HBO" { # 0:00:46 
   [[ -n $TRAVIS ]] && skip
   qp set_file hbo.ezfio
-  run -100.214099486337 1.e-3  100000
+  run_stoch -100.22361288 1.e-4  50000
 }
 
-@test "H2O" { # 11.3727s
+@test "H2O" { # 0:01:05 
   [[ -n $TRAVIS ]] && skip
   qp set_file h2o.ezfio
-  run -76.2361605151999 2.e-3  100000
+  run_stoch -76.24347962  1.e-4  100000
 }
 
-@test "ClO" { # 13.3755s
+@test "ClO" { # 0:03:07 
   [[ -n $TRAVIS ]] && skip
   qp set_file clo.ezfio
-  run -534.546453546852 1.e-3  100000
+  run_stoch -534.58202840  1.e-3  100000
 }
 
-@test "SO" { # 13.4952s
+@test "SO" { # 0:01:49 
   [[ -n $TRAVIS ]] && skip
   qp set_file so.ezfio
-  run -26.0176563764039 1.e-3  100000
+  run_stoch -26.04335528  5.e-3  100000
 }
 
-@test "H2S" { # 13.6745s
+@test "H2S" { # 0:01:12
   [[ -n $TRAVIS ]] && skip
   qp set_file h2s.ezfio
-  run -398.859577605891 5.e-4  100000
+  run_stoch -398.87187312  1.e-3  50000
 }
 
-@test "OH" { # 13.865s
+@test "OH" { # 0:00:41
   [[ -n $TRAVIS ]] && skip
   qp set_file oh.ezfio
-  run -75.6121856748294 3.e-4   100000
+  run_stoch -75.62393829  1.e-3  50000
 }
 
-@test "SiH2_3B1" { # 13.938ss
+@test "SiH2_3B1" { # 0:00:50
   [[ -n $TRAVIS ]] && skip
   qp set_file sih2_3b1.ezfio
-  run -290.0175411299477 3.e-4  100000
+  run_stoch -290.02083172  3.e-5  50000
 }
 
-@test "H3COH" { # 14.7299s
+@test "H3COH" { # 0:01:05
   [[ -n $TRAVIS ]] && skip
   qp set_file h3coh.ezfio
-  run -115.205632960026 1.e-3  100000
+  run_stoch -115.22625460 2.e-3  50000
 }
 
-@test "SiH3" { # 15.99s
+@test "SiH3" { # 0:01:09
   [[ -n $TRAVIS ]] && skip
   qp set_file sih3.ezfio
-  run -5.57241217753818 5.e-4   100000
+  run_stoch -5.57818759  1.e-3  50000
 }
 
-@test "CH4" { # 16.1612s
+@test "CH4" { # 0:02:06
   [[ -n $TRAVIS ]] && skip
   qp set_file ch4.ezfio
   qp set_mo_class --core="[1]" --act="[2-30]" --del="[31-59]"
-  run -40.2409678239136 3.e-4  100000
+  run_stoch -40.24195947  1.e-4  100000
 }
 
-@test "ClF" { # 16.8864s
+@test "ClF" { # 0:01:55 
   [[ -n $TRAVIS ]] && skip
   qp set_file clf.ezfio
-  run -559.169748890031 1.5e-3  100000
+  run_stoch -559.20157348 1.e-3  50000
 }
 
-@test "SO2" { # 17.5645s
+@test "SO2" { # 0:00:24
   [[ -n $TRAVIS ]] && skip
   qp set_file so2.ezfio
   qp set_mo_class --core="[1-8]" --act="[9-87]"
-  run -41.5746738713298 1.5e-3  100000
+  run_stoch -41.57468087 1.e-4  50000
 }
 
-@test "C2H2" { # 17.6827s
+@test "C2H2" { # 0:00:57 
   [[ -n $TRAVIS ]] && skip
   qp set_file c2h2.ezfio
   qp set_mo_class --act="[1-30]" --del="[31-36]"
-  run -12.3685464085969 2.e-3  100000
+  run_stoch -12.38655876 1.e-3  50000
 }
 
-@test "N2" { # 18.0198s
+@test "N2" { # 0:01:15
   [[ -n $TRAVIS ]] && skip
   qp set_file n2.ezfio
   qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-60]"
-  run -109.287917088107   1.5e-3  100000
+  run_stoch -109.31133266  2.e-3  50000
 }
 
-@test "N2H4" { # 18.5006s
+@test "N2H4" { # 0:00:51
   [[ -n $TRAVIS ]] && skip
   qp set_file n2h4.ezfio
   qp set_mo_class --core="[1-2]" --act="[3-24]" --del="[25-48]"
-  run -111.367332681559 3.e-4  100000
+  run_stoch -111.38161063  1.e-3 50000
 }
 
-@test "CO2" { # 21.1748s
+@test "CO2" { # 0:01:00
   [[ -n $TRAVIS ]] && skip
   qp set_file co2.ezfio
   qp set_mo_class --core="[1,2]" --act="[3-30]" --del="[31-42]"
-  run -187.970184372047 1.5e-3  100000
+  run_stoch -188.00154729  2.e-3  50000
 }
 
-
-@test "[Cu(NH3)4]2+" { # 25.0417s
+@test "[Cu(NH3)4]2+" { # 0:01:53
   [[ -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 -1862.9869374387192  3.e-04  100000
+  run_stoch -1862.98705091  1.e-05  50000
 }
 
-@test "HCN" { # 20.3273s
+@test "HCN" { # 0:01:26
   [[ -n $TRAVIS ]] && skip
   qp set_file hcn.ezfio
   qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-55]"
-  run -93.0777619629755 1.e-3  100000
+  run_stoch -93.09855896  5.e-4  50000
 }
 
diff --git a/src/fci/EZFIO.cfg b/src/fci/EZFIO.cfg
index d897428a..6b46a85f 100644
--- a/src/fci/EZFIO.cfg
+++ b/src/fci/EZFIO.cfg
@@ -10,3 +10,9 @@ doc: Calculated |FCI| energy + |PT2|
 interface: ezfio
 size: (determinants.n_states)
 
+[energy_extrapolated]
+type: double precision
+doc: Calculated |FCI| energy + |PT2|
+interface: ezfio
+size: (determinants.n_states)
+
diff --git a/src/iterations/print_extrapolation.irp.f b/src/iterations/print_extrapolation.irp.f
index cb46fb67..e07cc1ed 100644
--- a/src/iterations/print_extrapolation.irp.f
+++ b/src/iterations/print_extrapolation.irp.f
@@ -41,6 +41,7 @@ subroutine print_extrapolated_energy
   enddo
 
   print *,  ''
+  call ezfio_set_fci_energy_extrapolated(extrapolated_energy(2,1:N_states))
 
 end subroutine