From 294cd677f173d06ba24c66f7e516d541261924ea Mon Sep 17 00:00:00 2001
From: Emmanuel Giner LCT <eginer@obelixdev.local>
Date: Mon, 28 Oct 2019 16:11:23 +0100
Subject: [PATCH] added EZFIO.cfg and test file for casscf

---
 src/casscf/50.casscf.bats          | 49 ++++++++++++++++++++++++++++++
 src/cipsi/pert_rdm_providers.irp.f |  5 ---
 2 files changed, 49 insertions(+), 5 deletions(-)
 create mode 100644 src/casscf/50.casscf.bats

diff --git a/src/casscf/50.casscf.bats b/src/casscf/50.casscf.bats
new file mode 100644
index 00000000..a0db725d
--- /dev/null
+++ b/src/casscf/50.casscf.bats
@@ -0,0 +1,49 @@
+#!/usr/bin/env bats
+
+source $QP_ROOT/tests/bats/common.bats.sh
+source $QP_ROOT/quantum_package.rc
+
+
+function run_stoch() {
+  thresh=$2
+  test_exe casscf || skip
+  qp set perturbation do_pt2 True
+  qp set determinants n_det_max $3
+  qp set davidson threshold_davidson 1.e-10
+  qp set davidson n_states_diag 4
+  qp run casscf | tee casscf.out 
+  energy1="$(ezfio get casscf energy_pt2 | tr '[]' ' ' | cut -d ',' -f 1)"
+  eq $energy1 $1 $thresh
+}
+
+@test "F2" { # 18.0198s
+  rm -rf f2_casscf
+  qp_create_ezfio -b aug-cc-pvdz ../input/f2.zmt  -o f2_casscf
+  qp set_file f2_casscf
+  qp run scf 
+  qp set_mo_class --core="[1-6,8-9]" --act="[7,10]" --virt="[11-46]"
+  run_stoch  -198.773366970 1.e-4  100000
+}
+
+@test "N2" { # 18.0198s
+  rm -rf n2_casscf
+  qp_create_ezfio -b aug-cc-pvdz ../input/n2.xyz  -o n2_casscf
+  qp set_file n2_casscf
+  qp run scf 
+  qp set_mo_class --core="[1-4]" --act="[5-10]" --virt="[11-46]"
+  run_stoch  -109.0961643162 1.e-4  100000
+}
+
+@test "N2_stretched" {
+  rm -rf n2_stretched_casscf
+  qp_create_ezfio -b aug-cc-pvdz -m 7 ../input/n2_stretched.xyz  -o n2_stretched_casscf
+  qp set_file n2_stretched_casscf 
+  qp run scf  | tee scf.out 
+  qp set_mo_class --core="[1-4]" --act="[5-10]" --virt="[11-46]"
+  qp set electrons elec_alpha_num 7 
+  qp set electrons elec_beta_num 7 
+  run_stoch  -108.7860471300 1.e-4  100000
+#   
+
+}
+
diff --git a/src/cipsi/pert_rdm_providers.irp.f b/src/cipsi/pert_rdm_providers.irp.f
index 85bea747..e2917261 100644
--- a/src/cipsi/pert_rdm_providers.irp.f
+++ b/src/cipsi/pert_rdm_providers.irp.f
@@ -8,11 +8,6 @@ BEGIN_PROVIDER [ integer(omp_lock_kind), pert_2rdm_lock]
   call omp_init_lock(pert_2rdm_lock)
 END_PROVIDER
 
-BEGIN_PROVIDER [logical , pert_2rdm ]
- implicit none
- pert_2rdm = .False.
-END_PROVIDER 
-
 BEGIN_PROVIDER [integer, n_orb_pert_rdm]
  implicit none
  n_orb_pert_rdm = n_act_orb