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Fix set_pseudo_integrals_do_pseudo = False in test
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@ -265,6 +265,16 @@ def write_ezfio(res, filename):
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ezfio.set_mo_basis_mo_occ(OccNum)
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ezfio.set_mo_basis_mo_coef(MoMatrix)
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# ______ _
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# | ___ \ | |
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# | |_/ /__ ___ _ _ __| | ___
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# | __/ __|/ _ \ | | |/ _` |/ _ \
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# | | \__ \ __/ |_| | (_| | (_) |
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# \_| |___/\___|\__,_|\__,_|\___/
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#
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ezfio.set_pseudo_integrals_do_pseudo(False)
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def get_full_path(file_path):
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file_path = os.path.expanduser(file_path)
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@ -8,13 +8,9 @@ Documentation
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.. Do not edit this section. It was auto-generated from the
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.. NEEDED_MODULES file.
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`ao_nucl_elec_integral_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo_integrals/pot_ao_ints_pseudo.irp.f#L12>`_
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`ao_nucl_elec_integral_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo_integrals/pot_ao_ints_pseudo.irp.f#L1>`_
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interaction nuclear electron
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`do_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Pseudo_integrals/pot_ao_ints_pseudo.irp.f#L1>`_
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Using pseudo potential integral of not
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If true, check all the {alpha,beta} electron and Z
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Needed Modules
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@ -1,14 +1,3 @@
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BEGIN_PROVIDER [logical, do_pseudo]
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BEGIN_DOC
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! Using pseudo potential integral of not
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! If true, check all the {alpha,beta} electron and Z
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END_DOC
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call ezfio_get_pseudo_do_pseudo(do_pseudo)
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, ao_nucl_elec_integral_pseudo, (ao_num_align,ao_num)]
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BEGIN_DOC
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! interaction nuclear electron
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@ -1,5 +1,4 @@
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pseudo
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do_pseudo logical
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klocmax integer
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v_k double precision (nuclei_nucl_num,pseudo_klocmax)
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n_k integer (nuclei_nucl_num,pseudo_klocmax)
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@ -187,6 +187,8 @@ def run_hf(geo, basis, mult=1):
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ezfio.hartree_fock_thresh_scf = 1.e-10
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ezfio.hartree_fock_n_it_scf_max = 100
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ezfio.pseudo_integrals_do_pseudo = False
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# ~#~#~ #
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# R u n #
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# ~#~#~ #
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