All Hartree-Fock tests OK

src/ezfio_files/00.create.bats

@@ -3,7 +3,6 @@
 source $QP_ROOT/tests/bats/common.bats.sh
 
 function run {
-  set -x
   local INPUT=$1
   local EZ=${INPUT/.xyz/.ezfio}
   local EZ=${EZ/.zmt/.ezfio}
@@ -19,7 +18,6 @@ function run {
      $INPUT -b "$BASIS" -m $MULT -c $CHARGE $PSEUDO -o $EZ
   qp_edit -c $EZ
   echo "Write" > ${EZ}/ao_two_e_integrals/disk_access_ao_integrals
-  set +x
 }
 
 

src/hartree_fock/20.hf.bats

@@ -28,8 +28,83 @@ function run() {
   run  cu_nh3_4_2plus.ezfio -1862.97590388214
 }
 
-@test "SCF DHNO chipman-dzp" {
+@test "SCF C2H2" {
+  run c2h2.ezfio -12.12144019495306
+}
+
+@test "SCF ClO" {
+  run clo.ezfio -534.2496714154559
+}
+
+@test "SCF DHNO" {
   run  dhno.ezfio  -130.4278777822   
 }
 
+@test "SCF H3COH" {
+  run h3coh.ezfio  -114.9865030596373
+}
+
+@test "SCF HCN" {
+  run hcn.ezfio -92.88717500035233
+}
+
+@test "SCF N2" {
+  run n2.ezfio  -108.9834897852979
+}
+
+@test "SCF SIH2_3B1" {
+  run sih2_3b1.ezfio -289.9529166224221
+}
+
+@test "SCF SO" {
+  run so.ezfio -25.71752633718843
+}
+
+@test "SCF CH4" {
+  run ch4.ezfio -40.21363716169098
+}
+
+@test "SCF CO2" {
+  run co2.ezfio -187.6507108861204
+}
+
+@test "SCF F2" {
+  run f2.ezfio  -198.7643578233773
+}
+
+@test "SCF HCO" {
+  run hco.ezfio -113.0862778269114
+}
+
+@test "SCF NH3" {
+  run nh3.ezfio -56.19561966890940
+}
+
+@test "SCF SiH3" {
+  run sih3.ezfio -5.455398769158780
+}
+
+@test "SCF ClF" {
+  run clf.ezfio -558.8442570663570
+}
+
+@test "SCF H2O2" {
+  run h2o2.ezfio -150.7806608469964
+}
+
+@test "SCF H2S" {
+  run h2s.ezfio -398.6944130421982
+}
+
+@test "SCF N2H4" {
+  run n2h4.ezfio -111.1799916679009
+}
+
+@test "SCF OH" {
+  run oh.ezfio -75.42025413469165
+}
+
+@test "SCF SO2" {
+  run so2.ezfio -41.55800190733211
+}
 

src/hartree_fock/EZFIO.cfg

@@ -2,5 +2,4 @@
 type: Threshold
 doc: Energy HF
 interface: ezfio
-default: 0.
 

src/scf_utils/EZFIO.cfg

@@ -26,7 +26,7 @@ default: 500
 type: Positive_float
 doc: Energy shift on the virtual MOs to improve SCF convergence
 interface: ezfio,provider,ocaml
-default: 0.1
+default: 0.
 
 [scf_algorithm]
 type: character*(32)