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https://github.com/LCPQ/quantum_package
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Realy fix #84
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parent
e91c676dd6
commit
f93eeac8e2
4
configure
vendored
4
configure
vendored
@ -470,8 +470,10 @@ def create_ninja_and_rc(l_installed):
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"qp_create_ninja.py")
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"qp_create_ninja.py")
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l = [qp_create_ninja, "create"] + sys.argv[1:]
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l = [qp_create_ninja, "create"] + sys.argv[1:]
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try:
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try:
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subprocess.check_call(" ".join(l), shell=True,stderr="/dev/null")
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with open('/dev/null', 'w') as dnull:
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subprocess.check_call(" ".join(l), shell=True,stderr=dnull)
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except:
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except:
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print "[ FAIL ]"
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print "[ FAIL ]"
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print "Check the valididy of the config file provided ({0})".format(sys.argv[1])
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print "Check the valididy of the config file provided ({0})".format(sys.argv[1])
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@ -1 +1 @@
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AO_Basis Electrons Ezfio_files MO_Basis Nuclei Utils
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MO_Basis
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@ -19,10 +19,5 @@ Needed Modules
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.. image:: tree_dependency.png
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.. image:: tree_dependency.png
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* `AO_Basis <http://github.com/LCPQ/quantum_package/tree/master/src/AO_Basis>`_
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* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
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* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
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* `MO_Basis <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis>`_
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* `MO_Basis <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis>`_
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* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
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* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
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@ -401,6 +401,10 @@ Documentation
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H matrix on the basis of the slater determinants defined by psi_det
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H matrix on the basis of the slater determinants defined by psi_det
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`h_matrix_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L115>`_
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Undocumented
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`h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1071>`_
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`h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1071>`_
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Computes v_0 = H|u_0>
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Computes v_0 = H|u_0>
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.br
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.br
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@ -458,7 +462,7 @@ Documentation
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determinants. idx_cas gives the indice of the CAS determinant in psi_det.
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determinants. idx_cas gives the indice of the CAS determinant in psi_det.
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`idx_non_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L62>`_
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`idx_non_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L65>`_
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Set of determinants which are not part of the CAS, defined from the application
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Set of determinants which are not part of the CAS, defined from the application
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of the CAS bitmask on the determinants.
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of the CAS bitmask on the determinants.
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idx_non_cas gives the indice of the determinant in psi_det.
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idx_non_cas gives the indice of the determinant in psi_det.
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@ -529,7 +533,7 @@ Documentation
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Max number of determinants in the wave function when you select for a given property
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Max number of determinants in the wave function when you select for a given property
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`n_det_non_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L63>`_
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`n_det_non_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L66>`_
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Set of determinants which are not part of the CAS, defined from the application
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Set of determinants which are not part of the CAS, defined from the application
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of the CAS bitmask on the determinants.
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of the CAS bitmask on the determinants.
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idx_non_cas gives the indice of the determinant in psi_det.
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idx_non_cas gives the indice of the determinant in psi_det.
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@ -623,12 +627,20 @@ Documentation
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determinants. idx_cas gives the indice of the CAS determinant in psi_det.
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determinants. idx_cas gives the indice of the CAS determinant in psi_det.
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`psi_cas_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L47>`_
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`psi_cas_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L50>`_
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CAS determinants sorted to accelerate the search of a random determinant in the wave
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CAS determinants sorted to accelerate the search of a random determinant in the wave
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function.
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function.
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`psi_cas_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L46>`_
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`psi_cas_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L146>`_
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Undocumented
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`psi_cas_energy_diagonalized <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L128>`_
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Undocumented
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`psi_cas_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L49>`_
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CAS determinants sorted to accelerate the search of a random determinant in the wave
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CAS determinants sorted to accelerate the search of a random determinant in the wave
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function.
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function.
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@ -638,6 +650,10 @@ Documentation
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is empty
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is empty
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`psi_coef_cas_diagonalized <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L127>`_
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Undocumented
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`psi_coef_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L302>`_
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`psi_coef_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L302>`_
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Wave function sorted by determinants contribution to the norm (state-averaged)
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Wave function sorted by determinants contribution to the norm (state-averaged)
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@ -706,24 +722,24 @@ Documentation
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the research of connected determinants.
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the research of connected determinants.
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`psi_non_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L60>`_
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`psi_non_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L63>`_
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Set of determinants which are not part of the CAS, defined from the application
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Set of determinants which are not part of the CAS, defined from the application
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of the CAS bitmask on the determinants.
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of the CAS bitmask on the determinants.
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idx_non_cas gives the indice of the determinant in psi_det.
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idx_non_cas gives the indice of the determinant in psi_det.
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`psi_non_cas_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L61>`_
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`psi_non_cas_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L64>`_
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Set of determinants which are not part of the CAS, defined from the application
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Set of determinants which are not part of the CAS, defined from the application
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of the CAS bitmask on the determinants.
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of the CAS bitmask on the determinants.
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idx_non_cas gives the indice of the determinant in psi_det.
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idx_non_cas gives the indice of the determinant in psi_det.
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`psi_non_cas_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L100>`_
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`psi_non_cas_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L103>`_
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CAS determinants sorted to accelerate the search of a random determinant in the wave
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CAS determinants sorted to accelerate the search of a random determinant in the wave
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function.
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function.
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`psi_non_cas_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L99>`_
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`psi_non_cas_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L102>`_
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CAS determinants sorted to accelerate the search of a random determinant in the wave
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CAS determinants sorted to accelerate the search of a random determinant in the wave
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function.
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function.
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@ -78,35 +78,43 @@ Documentation
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Output file for Integrals_Monoelec
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Output file for Integrals_Monoelec
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`output_mo_basis <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L221>`_
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`output_loc_cele <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L221>`_
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Output file for loc_cele
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`output_mo_basis <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L241>`_
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Output file for MO_Basis
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Output file for MO_Basis
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`output_moguess <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L241>`_
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`output_moguess <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L261>`_
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Output file for MOGuess
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Output file for MOGuess
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`output_nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L261>`_
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`output_molden <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L281>`_
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Output file for Molden
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`output_nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L301>`_
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Output file for Nuclei
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Output file for Nuclei
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`output_perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L281>`_
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`output_perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L321>`_
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Output file for Perturbation
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Output file for Perturbation
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`output_properties <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L301>`_
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`output_properties <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L341>`_
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Output file for Properties
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Output file for Properties
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`output_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L321>`_
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`output_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L361>`_
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Output file for Pseudo
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Output file for Pseudo
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`output_selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L341>`_
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`output_selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L381>`_
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Output file for Selectors_full
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Output file for Selectors_full
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`output_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L361>`_
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`output_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L401>`_
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Output file for Utils
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Output file for Utils
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