Fix set_pseudo_integrals_do_pseudo = False in test

scripts/ezfio_interface/qp_convert_output_to_ezfio.py

@@ -265,6 +265,16 @@ def write_ezfio(res, filename):
     ezfio.set_mo_basis_mo_occ(OccNum)
     ezfio.set_mo_basis_mo_coef(MoMatrix)
 
+    # ______                   _
+    # | ___ \                 | |
+    # | |_/ /__  ___ _   _  __| | ___
+    # |  __/ __|/ _ \ | | |/ _` |/ _ \
+    # | |  \__ \  __/ |_| | (_| | (_) |
+    # \_|  |___/\___|\__,_|\__,_|\___/
+    #
+
+    ezfio.set_pseudo_integrals_do_pseudo(False)
+
 
 def get_full_path(file_path):
     file_path = os.path.expanduser(file_path)

src/Pseudo_integrals/README.rst

@@ -8,13 +8,9 @@ Documentation
 .. Do not edit this section. It was auto-generated from the
 .. NEEDED_MODULES file.
 
-`ao_nucl_elec_integral_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo_integrals/pot_ao_ints_pseudo.irp.f#L12>`_
+`ao_nucl_elec_integral_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo_integrals/pot_ao_ints_pseudo.irp.f#L1>`_
   interaction nuclear electron
 
-`do_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo_integrals/pot_ao_ints_pseudo.irp.f#L1>`_
-  Using pseudo potential integral of not
-  If true, check all the {alpha,beta} electron and Z
-
 
 
 Needed Modules

src/Pseudo_integrals/pot_ao_ints_pseudo.irp.f

@@ -1,14 +1,3 @@
- BEGIN_PROVIDER [logical, do_pseudo]
- BEGIN_DOC
-! Using pseudo potential integral of not
-! If true, check all the {alpha,beta} electron and Z
- END_DOC
-
- call ezfio_get_pseudo_do_pseudo(do_pseudo)
-
-END_PROVIDER
-
-
  BEGIN_PROVIDER [ double precision, ao_nucl_elec_integral_pseudo, (ao_num_align,ao_num)]
  BEGIN_DOC
 ! interaction nuclear electron

src/Pseudo_integrals/pseudo.ezfio_config

@@ -1,5 +1,4 @@
 pseudo
-    do_pseudo   logical
     klocmax     integer
     v_k         double precision (nuclei_nucl_num,pseudo_klocmax)
     n_k         integer (nuclei_nucl_num,pseudo_klocmax)

tests/unit_test/unit_test.py

@@ -187,6 +187,8 @@ def run_hf(geo, basis, mult=1):
     ezfio.hartree_fock_thresh_scf = 1.e-10
     ezfio.hartree_fock_n_it_scf_max = 100
 
+    ezfio.pseudo_integrals_do_pseudo = False
+
     # ~#~#~ #
     # R u n #
     # ~#~#~ #