diff --git a/src/ezfio_files/00.create.bats b/src/ezfio_files/00.create.bats index 9064cf23..af010e44 100644 --- a/src/ezfio_files/00.create.bats +++ b/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 } diff --git a/src/hartree_fock/20.hf.bats b/src/hartree_fock/20.hf.bats index fa9fef1f..8661dc1c 100644 --- a/src/hartree_fock/20.hf.bats +++ b/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 +} diff --git a/src/hartree_fock/EZFIO.cfg b/src/hartree_fock/EZFIO.cfg index 35f5c69b..fcee8830 100644 --- a/src/hartree_fock/EZFIO.cfg +++ b/src/hartree_fock/EZFIO.cfg @@ -2,5 +2,4 @@ type: Threshold doc: Energy HF interface: ezfio -default: 0. diff --git a/src/scf_utils/EZFIO.cfg b/src/scf_utils/EZFIO.cfg index af42dddc..97563d39 100644 --- a/src/scf_utils/EZFIO.cfg +++ b/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)