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Fix set_pseudo_integrals_do_pseudo = False in test

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This commit is contained in:
Thomas Applencourt 2015-05-02 13:29:57 +02:00
parent a531fa6b29
commit e5096621f2
5 changed files with 13 additions and 17 deletions
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10
scripts/ezfio_interface/qp_convert_output_to_ezfio.py
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@ -265,6 +265,16 @@ def write_ezfio(res, filename):
ezfio.set_mo_basis_mo_occ(OccNum) ezfio.set_mo_basis_mo_occ(OccNum)
ezfio.set_mo_basis_mo_coef(MoMatrix) ezfio.set_mo_basis_mo_coef(MoMatrix)
# ______ _
# | ___ \ | |
# | |_/ /__ ___ _ _ __| | ___
# | __/ __|/ _ \ | | |/ _` |/ _ \
# | | \__ \ __/ |_| | (_| | (_) |
# \_| |___/\___|\__,_|\__,_|\___/
#
ezfio.set_pseudo_integrals_do_pseudo(False)
def get_full_path(file_path): def get_full_path(file_path):
file_path = os.path.expanduser(file_path) file_path = os.path.expanduser(file_path)

6
src/Pseudo_integrals/README.rst
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@ -8,13 +8,9 @@ Documentation
.. Do not edit this section. It was auto-generated from the .. Do not edit this section. It was auto-generated from the
.. NEEDED_MODULES file. .. 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 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 Needed Modules

11
src/Pseudo_integrals/pot_ao_ints_pseudo.irp.f
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@ -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_PROVIDER [ double precision, ao_nucl_elec_integral_pseudo, (ao_num_align,ao_num)]
BEGIN_DOC BEGIN_DOC
! interaction nuclear electron ! interaction nuclear electron

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

2
tests/unit_test/unit_test.py
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@ -187,6 +187,8 @@ def run_hf(geo, basis, mult=1):
ezfio.hartree_fock_thresh_scf = 1.e-10 ezfio.hartree_fock_thresh_scf = 1.e-10
ezfio.hartree_fock_n_it_scf_max = 100 ezfio.hartree_fock_n_it_scf_max = 100
ezfio.pseudo_integrals_do_pseudo = False
# ~#~#~ # # ~#~#~ #
# R u n # # R u n #
# ~#~#~ # # ~#~#~ #