diff --git a/plugins/Full_CI_ZMQ/EZFIO.cfg b/plugins/Full_CI_ZMQ/EZFIO.cfg index 15ebab6d..ad8eb0fb 100644 --- a/plugins/Full_CI_ZMQ/EZFIO.cfg +++ b/plugins/Full_CI_ZMQ/EZFIO.cfg @@ -12,7 +12,7 @@ interface: ezfio type: integer doc: Save data at each iteration : 1(Append) | 2(Overwrite) | 3(NoSave) interface: ezfio,ocaml -default: 1 +default: 3 [n_iter] interface: ezfio diff --git a/plugins/Hartree_Fock/SCF.irp.f b/plugins/Hartree_Fock/SCF.irp.f index 64263e83..5336e8e0 100644 --- a/plugins/Hartree_Fock/SCF.irp.f +++ b/plugins/Hartree_Fock/SCF.irp.f @@ -34,8 +34,6 @@ subroutine create_guess endif end -ao_to_mo - subroutine run BEGIN_DOC diff --git a/tests/bats/hf.bats b/tests/bats/hf.bats index e280c986..4ba80d8b 100644 --- a/tests/bats/hf.bats +++ b/tests/bats/hf.bats @@ -14,7 +14,7 @@ function run_HF() { test_exe SCF || skip qp_edit -c $1 ezfio set_file $1 - ezfio set hartree_fock thresh_scf 1.e-11 + ezfio set hartree_fock thresh_scf 2.e-8 qp_run SCF $1 energy="$(ezfio get hartree_fock energy)" eq $energy $2 $thresh diff --git a/tests/bats/pseudo.bats b/tests/bats/pseudo.bats index bd523ceb..35460926 100644 --- a/tests/bats/pseudo.bats +++ b/tests/bats/pseudo.bats @@ -14,7 +14,7 @@ function run_HF() { test_exe SCF || skip qp_edit -c $1 ezfio set_file $1 - ezfio set hartree_fock thresh_scf 1.e-8 + ezfio set hartree_fock thresh_scf 2.e-8 qp_run SCF $1 energy="$(ezfio get hartree_fock energy)" eq $energy $2 $thresh