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src/Determinants/.gitignore
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2
src/Determinants/.gitignore
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@ -22,11 +22,13 @@ Nuclei
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Integrals_Bielec
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Integrals_Bielec
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guess_doublet
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guess_doublet
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program_initial_determinants
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program_initial_determinants
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save_wf_only_monos
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save_natorb
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save_natorb
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guess_singlet
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guess_singlet
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guess_triplet
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guess_triplet
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truncate_wf
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truncate_wf
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save_for_casino
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save_for_casino
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diag_and_save
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det_svd
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det_svd
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print_cas_energy
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print_cas_energy
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print_s2
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print_s2
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@ -819,6 +819,10 @@ Documentation
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Undocumented
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Undocumented
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`routine_count_mono_save_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/save_wf_only_monos.irp.f#L9>`_
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Undocumented
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`s2_eig <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L248>`_
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`s2_eig <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L248>`_
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Force the wave function to be an eigenfunction of S^2
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Force the wave function to be an eigenfunction of S^2
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@ -855,10 +859,18 @@ Documentation
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Save the wave function into the EZFIO file
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Save the wave function into the EZFIO file
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`save_wavefunction_specified <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L734>`_
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Save the wave function into the EZFIO file
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`save_wavefunction_unsorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L637>`_
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`save_wavefunction_unsorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L637>`_
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Save the wave function into the EZFIO file
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Save the wave function into the EZFIO file
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`save_wf <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/save_wf_only_monos.irp.f#L1>`_
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Undocumented
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`set_natural_mos <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L180>`_
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`set_natural_mos <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L180>`_
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Set natural orbitals, obtained by diagonalization of the one-body density matrix in the MO basis
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Set natural orbitals, obtained by diagonalization of the one-body density matrix in the MO basis
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@ -431,7 +431,7 @@ Documentation
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.br
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.br
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`lapack_diag_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L313>`_
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`lapack_diag_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L310>`_
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Diagonalize matrix H
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Diagonalize matrix H
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.br
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.br
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H is untouched between input and ouptut
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H is untouched between input and ouptut
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@ -453,7 +453,7 @@ Documentation
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.br
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.br
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`lapack_partial_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L379>`_
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`lapack_partial_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L376>`_
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Diagonalize matrix H
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Diagonalize matrix H
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.br
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.br
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H is untouched between input and ouptut
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H is untouched between input and ouptut
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@ -597,7 +597,7 @@ Documentation
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to be in integer*8 format
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to be in integer*8 format
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`set_zero_extra_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L436>`_
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`set_zero_extra_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L433>`_
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Undocumented
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Undocumented
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