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905 lines
37 KiB
ReStructuredText
===================
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Psiref_utils Module
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===================
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Utilities related to the use of a reference wave function. This module
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needs to be loaded with any psi_ref module.
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Documentation
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=============
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.. Do not edit this section. It was auto-generated from the
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.. by the `update_README.py` script.
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`get_index_in_psi_ref_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L182>`_
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Returns the index of the determinant in the ``psi_ref_sorted_bit`` array
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`h_matrix_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L116>`_
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Undocumented
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`holes_operators <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_excitations_operators.irp.f#L3>`_
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holes_operators represents an array of integers where all the holes have
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been done going from psi_ref to psi_non_ref
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particles_operators represents an array of integers where all the particles have
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been done going from psi_ref to psi_non_ref
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`idx_non_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L20>`_
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Set of determinants which are not part of the reference, defined from the application
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of the reference bitmask on the determinants.
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idx_non_ref gives the indice of the determinant in psi_det.
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idx_non_ref_rev gives the reverse.
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`idx_non_ref_rev <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L21>`_
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Set of determinants which are not part of the reference, defined from the application
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of the reference bitmask on the determinants.
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idx_non_ref gives the indice of the determinant in psi_det.
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idx_non_ref_rev gives the reverse.
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`is_in_psi_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L168>`_
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True if the determinant ``det`` is in the wave function
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`n_det_non_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L22>`_
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Set of determinants which are not part of the reference, defined from the application
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of the reference bitmask on the determinants.
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idx_non_ref gives the indice of the determinant in psi_det.
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idx_non_ref_rev gives the reverse.
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`particles_operators <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_excitations_operators.irp.f#L4>`_
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holes_operators represents an array of integers where all the holes have
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been done going from psi_ref to psi_non_ref
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particles_operators represents an array of integers where all the particles have
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been done going from psi_ref to psi_non_ref
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`psi_coef_ref_diagonalized <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L128>`_
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Undocumented
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`psi_non_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L18>`_
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Set of determinants which are not part of the reference, defined from the application
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of the reference bitmask on the determinants.
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idx_non_ref gives the indice of the determinant in psi_det.
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idx_non_ref_rev gives the reverse.
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`psi_non_ref_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L19>`_
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Set of determinants which are not part of the reference, defined from the application
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of the reference bitmask on the determinants.
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idx_non_ref gives the indice of the determinant in psi_det.
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idx_non_ref_rev gives the reverse.
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`psi_non_ref_coef_restart <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L62>`_
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Set of determinants which are not part of the reference, defined from the application
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of the reference bitmask on the determinants.
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idx_non_ref gives the indice of the determinant in psi_det.
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But this is with respect to the restart wave function.
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`psi_non_ref_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L104>`_
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Reference determinants sorted to accelerate the search of a random determinant in the wave
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function.
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`psi_non_ref_restart <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L61>`_
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Set of determinants which are not part of the reference, defined from the application
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of the reference bitmask on the determinants.
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idx_non_ref gives the indice of the determinant in psi_det.
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But this is with respect to the restart wave function.
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`psi_non_ref_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L103>`_
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Reference determinants sorted to accelerate the search of a random determinant in the wave
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function.
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`psi_ref_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L5>`_
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Reference determinants sorted to accelerate the search of a random determinant in the wave
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function.
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`psi_ref_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L147>`_
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Undocumented
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`psi_ref_energy_diagonalized <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L129>`_
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Undocumented
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`psi_ref_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L4>`_
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Reference determinants sorted to accelerate the search of a random determinant in the wave
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function.
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Needed Modules
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==============
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.. Do not edit this section It was auto-generated
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.. by the `update_README.py` script.
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.. image:: tree_dependency.png
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* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
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* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
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Documentation
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=============
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.. Do not edit this section It was auto-generated
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.. by the `update_README.py` script.
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`a_coef <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/need.irp.f#L252>`_
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Undocumented
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`add_poly <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L306>`_
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Add two polynomials
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D(t) =! D(t) +( B(t)+C(t))
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`add_poly_multiply <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L334>`_
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Add a polynomial multiplied by a constant
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D(t) =! D(t) +( cst * B(t))
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`align_double <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L48>`_
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Compute 1st dimension such that it is aligned for vectorization.
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`apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L283>`_
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Apply the rotation found by find_rotation
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`approx_dble <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L382>`_
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Undocumented
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`b_coef <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/need.irp.f#L257>`_
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Undocumented
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`binom <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L31>`_
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Binomial coefficients
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`binom_func <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L1>`_
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.. math ::
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.br
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\frac{i!}{j!(i-j)!}
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.br
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`binom_transp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L32>`_
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Binomial coefficients
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`dble_fact <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L138>`_
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Undocumented
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`dble_fact_even <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L155>`_
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n!!
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`dble_fact_odd <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L176>`_
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n!!
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`dble_logfact <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L210>`_
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n!!
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`ddfact2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/need.irp.f#L243>`_
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Undocumented
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`dset_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_216#L27>`_
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array A has already been sorted, and iorder has contains the new order of
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elements of A. This subroutine changes the order of x to match the new order of A.
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`dset_order_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_283#L94>`_
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array A has already been sorted, and iorder has contains the new order of
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elements of A. This subroutine changes the order of x to match the new order of A.
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This is a version for very large arrays where the indices need
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to be in integer*8 format
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`dsort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_184#L339>`_
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Sort array x(isize).
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iorder in input should be (1,2,3,...,isize), and in output
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contains the new order of the elements.
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`erf0 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/need.irp.f#L105>`_
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Undocumented
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`extract_ref <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/extract_ref.irp.f#L1>`_
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Replaces the total wave function by the normalized projection on the reference
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`f_integral <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L408>`_
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function that calculates the following integral
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\int_{\-infty}^{+\infty} x^n \exp(-p x^2) dx
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`fact <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L63>`_
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n!
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`fact_inv <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L125>`_
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1/n!
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`find_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L264>`_
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Find A.C = B
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`gammln <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/need.irp.f#L271>`_
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Undocumented
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`gammp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/need.irp.f#L133>`_
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Undocumented
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`gaussian_product <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L184>`_
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Gaussian product in 1D.
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e^{-a (x-x_A)^2} e^{-b (x-x_B)^2} = K_{ab}^x e^{-p (x-x_P)^2}
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`gaussian_product_x <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L226>`_
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Gaussian product in 1D.
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e^{-a (x-x_A)^2} e^{-b (x-x_B)^2} = K_{ab}^x e^{-p (x-x_P)^2}
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`gcf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/need.irp.f#L211>`_
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Undocumented
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`get_index_in_psi_ref_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L225>`_
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Returns the index of the determinant in the ``psi_ref_sorted_bit`` array
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`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L210>`_
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Find C = A^-1
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`give_explicit_poly_and_gaussian <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L46>`_
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Transforms the product of
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(x-x_A)^a(1) (x-x_B)^b(1) (x-x_A)^a(2) (y-y_B)^b(2) (z-z_A)^a(3) (z-z_B)^b(3) exp(-(r-A)^2 alpha) exp(-(r-B)^2 beta)
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into
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fact_k * [ sum (l_x = 0,i_order(1)) P_new(l_x,1) * (x-P_center(1))^l_x ] exp (- p (x-P_center(1))^2 )
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* [ sum (l_y = 0,i_order(2)) P_new(l_y,2) * (y-P_center(2))^l_y ] exp (- p (y-P_center(2))^2 )
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* [ sum (l_z = 0,i_order(3)) P_new(l_z,3) * (z-P_center(3))^l_z ] exp (- p (z-P_center(3))^2 )
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`give_explicit_poly_and_gaussian_double <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L122>`_
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Transforms the product of
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(x-x_A)^a(1) (x-x_B)^b(1) (x-x_A)^a(2) (y-y_B)^b(2) (z-z_A)^a(3) (z-z_B)^b(3)
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exp(-(r-A)^2 alpha) exp(-(r-B)^2 beta) exp(-(r-Nucl_center)^2 gama
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.br
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into
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fact_k * [ sum (l_x = 0,i_order(1)) P_new(l_x,1) * (x-P_center(1))^l_x ] exp (- p (x-P_center(1))^2 )
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* [ sum (l_y = 0,i_order(2)) P_new(l_y,2) * (y-P_center(2))^l_y ] exp (- p (y-P_center(2))^2 )
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* [ sum (l_z = 0,i_order(3)) P_new(l_z,3) * (z-P_center(3))^l_z ] exp (- p (z-P_center(3))^2 )
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`give_explicit_poly_and_gaussian_x <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L1>`_
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Transform the product of
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(x-x_A)^a(1) (x-x_B)^b(1) (x-x_A)^a(2) (y-y_B)^b(2) (z-z_A)^a(3) (z-z_B)^b(3) exp(-(r-A)^2 alpha) exp(-(r-B)^2 beta)
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into
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fact_k (x-x_P)^iorder(1) (y-y_P)^iorder(2) (z-z_P)^iorder(3) exp(-p(r-P)^2)
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`gser <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/need.irp.f#L167>`_
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Undocumented
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`h_matrix_ref <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L157>`_
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Undocumented
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`heap_dsort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_184#L210>`_
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Sort array x(isize) using the heap sort algorithm.
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iorder in input should be (1,2,3,...,isize), and in output
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contains the new order of the elements.
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`heap_dsort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_184#L273>`_
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Sort array x(isize) using the heap sort algorithm.
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iorder in input should be (1,2,3,...,isize), and in output
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contains the new order of the elements.
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This is a version for very large arrays where the indices need
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to be in integer*8 format
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`heap_i2sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_184#L744>`_
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Sort array x(isize) using the heap sort algorithm.
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iorder in input should be (1,2,3,...,isize), and in output
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contains the new order of the elements.
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`heap_i2sort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_184#L807>`_
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Sort array x(isize) using the heap sort algorithm.
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iorder in input should be (1,2,3,...,isize), and in output
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contains the new order of the elements.
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This is a version for very large arrays where the indices need
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to be in integer*8 format
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`heap_i8sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_184#L566>`_
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Sort array x(isize) using the heap sort algorithm.
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iorder in input should be (1,2,3,...,isize), and in output
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contains the new order of the elements.
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`heap_i8sort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_184#L629>`_
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Sort array x(isize) using the heap sort algorithm.
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iorder in input should be (1,2,3,...,isize), and in output
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contains the new order of the elements.
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This is a version for very large arrays where the indices need
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to be in integer*8 format
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`heap_isort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_184#L388>`_
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Sort array x(isize) using the heap sort algorithm.
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iorder in input should be (1,2,3,...,isize), and in output
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contains the new order of the elements.
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`heap_isort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_184#L451>`_
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Sort array x(isize) using the heap sort algorithm.
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iorder in input should be (1,2,3,...,isize), and in output
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contains the new order of the elements.
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This is a version for very large arrays where the indices need
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to be in integer*8 format
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`heap_sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_184#L32>`_
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Sort array x(isize) using the heap sort algorithm.
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iorder in input should be (1,2,3,...,isize), and in output
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contains the new order of the elements.
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`heap_sort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_184#L95>`_
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Sort array x(isize) using the heap sort algorithm.
|
|
iorder in input should be (1,2,3,...,isize), and in output
|
|
contains the new order of the elements.
|
|
This is a version for very large arrays where the indices need
|
|
to be in integer*8 format
|
|
|
|
|
|
`hermite <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L540>`_
|
|
Hermite polynomial
|
|
|
|
|
|
`holes_operators <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_excitations_operators.irp.f#L3>`_
|
|
holes_operators represents an array of integers where all the holes have
|
|
been done going from psi_ref to psi_non_ref
|
|
particles_operators represents an array of integers where all the particles have
|
|
been done going from psi_ref to psi_non_ref
|
|
|
|
|
|
`i2radix_sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_452#L327>`_
|
|
Sort integer array x(isize) using the radix sort algorithm.
|
|
iorder in input should be (1,2,3,...,isize), and in output
|
|
contains the new order of the elements.
|
|
iradix should be -1 in input.
|
|
|
|
|
|
`i2set_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_216#L102>`_
|
|
array A has already been sorted, and iorder has contains the new order of
|
|
elements of A. This subroutine changes the order of x to match the new order of A.
|
|
|
|
|
|
`i2set_order_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_283#L271>`_
|
|
array A has already been sorted, and iorder has contains the new order of
|
|
elements of A. This subroutine changes the order of x to match the new order of A.
|
|
This is a version for very large arrays where the indices need
|
|
to be in integer*8 format
|
|
|
|
|
|
`i2sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_184#L873>`_
|
|
Sort array x(isize).
|
|
iorder in input should be (1,2,3,...,isize), and in output
|
|
contains the new order of the elements.
|
|
|
|
|
|
`i8radix_sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_452#L165>`_
|
|
Sort integer array x(isize) using the radix sort algorithm.
|
|
iorder in input should be (1,2,3,...,isize), and in output
|
|
contains the new order of the elements.
|
|
iradix should be -1 in input.
|
|
|
|
|
|
`i8radix_sort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_452#L651>`_
|
|
Sort integer array x(isize) using the radix sort algorithm.
|
|
iorder in input should be (1,2,3,...,isize), and in output
|
|
contains the new order of the elements.
|
|
iradix should be -1 in input.
|
|
|
|
|
|
`i8set_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_216#L77>`_
|
|
array A has already been sorted, and iorder has contains the new order of
|
|
elements of A. This subroutine changes the order of x to match the new order of A.
|
|
|
|
|
|
`i8set_order_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_283#L212>`_
|
|
array A has already been sorted, and iorder has contains the new order of
|
|
elements of A. This subroutine changes the order of x to match the new order of A.
|
|
This is a version for very large arrays where the indices need
|
|
to be in integer*8 format
|
|
|
|
|
|
`i8sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_184#L695>`_
|
|
Sort array x(isize).
|
|
iorder in input should be (1,2,3,...,isize), and in output
|
|
contains the new order of the elements.
|
|
|
|
|
|
`idx_non_ref <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L61>`_
|
|
Set of determinants which are not part of the reference, defined from the application
|
|
of the reference bitmask on the determinants.
|
|
idx_non_ref gives the indice of the determinant in psi_det.
|
|
idx_non_ref_rev gives the reverse.
|
|
|
|
|
|
`idx_non_ref_rev <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L62>`_
|
|
Set of determinants which are not part of the reference, defined from the application
|
|
of the reference bitmask on the determinants.
|
|
idx_non_ref gives the indice of the determinant in psi_det.
|
|
idx_non_ref_rev gives the reverse.
|
|
|
|
|
|
`insertion_dsort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_184#L180>`_
|
|
Sort array x(isize) using the insertion sort algorithm.
|
|
iorder in input should be (1,2,3,...,isize), and in output
|
|
contains the new order of the elements.
|
|
|
|
|
|
`insertion_dsort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_283#L61>`_
|
|
Sort array x(isize) using the insertion sort algorithm.
|
|
iorder in input should be (1,2,3,...,isize), and in output
|
|
contains the new order of the elements.
|
|
This is a version for very large arrays where the indices need
|
|
to be in integer*8 format
|
|
|
|
|
|
`insertion_i2sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_184#L714>`_
|
|
Sort array x(isize) using the insertion sort algorithm.
|
|
iorder in input should be (1,2,3,...,isize), and in output
|
|
contains the new order of the elements.
|
|
|
|
|
|
`insertion_i2sort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_283#L238>`_
|
|
Sort array x(isize) using the insertion sort algorithm.
|
|
iorder in input should be (1,2,3,...,isize), and in output
|
|
contains the new order of the elements.
|
|
This is a version for very large arrays where the indices need
|
|
to be in integer*8 format
|
|
|
|
|
|
`insertion_i8sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_184#L536>`_
|
|
Sort array x(isize) using the insertion sort algorithm.
|
|
iorder in input should be (1,2,3,...,isize), and in output
|
|
contains the new order of the elements.
|
|
|
|
|
|
`insertion_i8sort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_283#L179>`_
|
|
Sort array x(isize) using the insertion sort algorithm.
|
|
iorder in input should be (1,2,3,...,isize), and in output
|
|
contains the new order of the elements.
|
|
This is a version for very large arrays where the indices need
|
|
to be in integer*8 format
|
|
|
|
|
|
`insertion_isort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_184#L358>`_
|
|
Sort array x(isize) using the insertion sort algorithm.
|
|
iorder in input should be (1,2,3,...,isize), and in output
|
|
contains the new order of the elements.
|
|
|
|
|
|
`insertion_isort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_283#L120>`_
|
|
Sort array x(isize) using the insertion sort algorithm.
|
|
iorder in input should be (1,2,3,...,isize), and in output
|
|
contains the new order of the elements.
|
|
This is a version for very large arrays where the indices need
|
|
to be in integer*8 format
|
|
|
|
|
|
`insertion_sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_184#L2>`_
|
|
Sort array x(isize) using the insertion sort algorithm.
|
|
iorder in input should be (1,2,3,...,isize), and in output
|
|
contains the new order of the elements.
|
|
|
|
|
|
`insertion_sort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_283#L2>`_
|
|
Sort array x(isize) using the insertion sort algorithm.
|
|
iorder in input should be (1,2,3,...,isize), and in output
|
|
contains the new order of the elements.
|
|
This is a version for very large arrays where the indices need
|
|
to be in integer*8 format
|
|
|
|
|
|
`inv_int <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L257>`_
|
|
1/i
|
|
|
|
|
|
`iradix_sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_452#L3>`_
|
|
Sort integer array x(isize) using the radix sort algorithm.
|
|
iorder in input should be (1,2,3,...,isize), and in output
|
|
contains the new order of the elements.
|
|
iradix should be -1 in input.
|
|
|
|
|
|
`iradix_sort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_452#L489>`_
|
|
Sort integer array x(isize) using the radix sort algorithm.
|
|
iorder in input should be (1,2,3,...,isize), and in output
|
|
contains the new order of the elements.
|
|
iradix should be -1 in input.
|
|
|
|
|
|
`is_in_psi_ref <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L211>`_
|
|
True if the determinant ``det`` is in the wave function
|
|
|
|
|
|
`iset_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_216#L52>`_
|
|
array A has already been sorted, and iorder has contains the new order of
|
|
elements of A. This subroutine changes the order of x to match the new order of A.
|
|
|
|
|
|
`iset_order_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_283#L153>`_
|
|
array A has already been sorted, and iorder has contains the new order of
|
|
elements of A. This subroutine changes the order of x to match the new order of A.
|
|
This is a version for very large arrays where the indices need
|
|
to be in integer*8 format
|
|
|
|
|
|
`isort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_184#L517>`_
|
|
Sort array x(isize).
|
|
iorder in input should be (1,2,3,...,isize), and in output
|
|
contains the new order of the elements.
|
|
|
|
|
|
`lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L362>`_
|
|
Diagonalize matrix H
|
|
.br
|
|
H is untouched between input and ouptut
|
|
.br
|
|
eigevalues(i) = ith lowest eigenvalue of the H matrix
|
|
.br
|
|
eigvectors(i,j) = <i|psi_j> where i is the basis function and psi_j is the j th eigenvector
|
|
.br
|
|
|
|
|
|
`lapack_diag_s2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L425>`_
|
|
Diagonalize matrix H
|
|
.br
|
|
H is untouched between input and ouptut
|
|
.br
|
|
eigevalues(i) = ith lowest eigenvalue of the H matrix
|
|
.br
|
|
eigvectors(i,j) = <i|psi_j> where i is the basis function and psi_j is the j th eigenvector
|
|
.br
|
|
|
|
|
|
`lapack_diagd <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L295>`_
|
|
Diagonalize matrix H
|
|
.br
|
|
H is untouched between input and ouptut
|
|
.br
|
|
eigevalues(i) = ith lowest eigenvalue of the H matrix
|
|
.br
|
|
eigvectors(i,j) = <i|psi_j> where i is the basis function and psi_j is the j th eigenvector
|
|
.br
|
|
|
|
|
|
`lapack_partial_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L491>`_
|
|
Diagonalize matrix H
|
|
.br
|
|
H is untouched between input and ouptut
|
|
.br
|
|
eigevalues(i) = ith lowest eigenvalue of the H matrix
|
|
.br
|
|
eigvectors(i,j) = <i|psi_j> where i is the basis function and psi_j is the j th eigenvector
|
|
.br
|
|
|
|
|
|
`logfact <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L93>`_
|
|
n!
|
|
|
|
|
|
`lowercase <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L406>`_
|
|
Transform to lower case
|
|
|
|
|
|
`multiply_poly <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L264>`_
|
|
Multiply two polynomials
|
|
D(t) =! D(t) +( B(t)*C(t))
|
|
|
|
|
|
`n_det_non_ref <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L63>`_
|
|
Set of determinants which are not part of the reference, defined from the application
|
|
of the reference bitmask on the determinants.
|
|
idx_non_ref gives the indice of the determinant in psi_det.
|
|
idx_non_ref_rev gives the reverse.
|
|
|
|
|
|
`normalize <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L358>`_
|
|
Normalizes vector u
|
|
u is expected to be aligned in memory.
|
|
|
|
|
|
`nproc <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L283>`_
|
|
Number of current OpenMP threads
|
|
|
|
|
|
`ortho_canonical <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L45>`_
|
|
Compute C_new=C_old.U.s^-1/2 canonical orthogonalization.
|
|
.br
|
|
overlap : overlap matrix
|
|
.br
|
|
LDA : leftmost dimension of overlap array
|
|
.br
|
|
N : Overlap matrix is NxN (array is (LDA,N) )
|
|
.br
|
|
C : Coefficients of the vectors to orthogonalize. On exit,
|
|
orthogonal vectors
|
|
.br
|
|
LDC : leftmost dimension of C
|
|
.br
|
|
m : Coefficients matrix is MxN, ( array is (LDC,N) )
|
|
.br
|
|
|
|
|
|
`ortho_lowdin <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L128>`_
|
|
Compute C_new=C_old.S^-1/2 orthogonalization.
|
|
.br
|
|
overlap : overlap matrix
|
|
.br
|
|
LDA : leftmost dimension of overlap array
|
|
.br
|
|
N : Overlap matrix is NxN (array is (LDA,N) )
|
|
.br
|
|
C : Coefficients of the vectors to orthogonalize. On exit,
|
|
orthogonal vectors
|
|
.br
|
|
LDC : leftmost dimension of C
|
|
.br
|
|
m : Coefficients matrix is MxN, ( array is (LDC,N) )
|
|
.br
|
|
|
|
|
|
`overlap_a_b_c <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/one_e_integration.irp.f#L35>`_
|
|
Undocumented
|
|
|
|
|
|
`overlap_gaussian_x <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/one_e_integration.irp.f#L1>`_
|
|
.. math::
|
|
.br
|
|
\sum_{-infty}^{+infty} (x-A_x)^ax (x-B_x)^bx exp(-alpha(x-A_x)^2) exp(-beta(x-B_X)^2) dx
|
|
.br
|
|
|
|
|
|
`overlap_gaussian_xyz <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/one_e_integration.irp.f#L113>`_
|
|
.. math::
|
|
.br
|
|
S_x = \int (x-A_x)^{a_x} exp(-\alpha(x-A_x)^2) (x-B_x)^{b_x} exp(-beta(x-B_x)^2) dx \\
|
|
S = S_x S_y S_z
|
|
.br
|
|
|
|
|
|
`overlap_x_abs <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/one_e_integration.irp.f#L175>`_
|
|
.. math ::
|
|
.br
|
|
\int_{-infty}^{+infty} (x-A_center)^(power_A) * (x-B_center)^power_B * exp(-alpha(x-A_center)^2) * exp(-beta(x-B_center)^2) dx
|
|
.br
|
|
|
|
|
|
`particles_operators <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_excitations_operators.irp.f#L4>`_
|
|
holes_operators represents an array of integers where all the holes have
|
|
been done going from psi_ref to psi_non_ref
|
|
particles_operators represents an array of integers where all the particles have
|
|
been done going from psi_ref to psi_non_ref
|
|
|
|
|
|
`progress_active <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/progress.irp.f#L29>`_
|
|
Current status for displaying progress bars. Global variable.
|
|
|
|
|
|
`progress_bar <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/progress.irp.f#L27>`_
|
|
Current status for displaying progress bars. Global variable.
|
|
|
|
|
|
`progress_timeout <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/progress.irp.f#L28>`_
|
|
Current status for displaying progress bars. Global variable.
|
|
|
|
|
|
`progress_title <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/progress.irp.f#L31>`_
|
|
Current status for displaying progress bars. Global variable.
|
|
|
|
|
|
`progress_value <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/progress.irp.f#L30>`_
|
|
Current status for displaying progress bars. Global variable.
|
|
|
|
|
|
`psi_non_ref <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L59>`_
|
|
Set of determinants which are not part of the reference, defined from the application
|
|
of the reference bitmask on the determinants.
|
|
idx_non_ref gives the indice of the determinant in psi_det.
|
|
idx_non_ref_rev gives the reverse.
|
|
|
|
|
|
`psi_non_ref_coef <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L60>`_
|
|
Set of determinants which are not part of the reference, defined from the application
|
|
of the reference bitmask on the determinants.
|
|
idx_non_ref gives the indice of the determinant in psi_det.
|
|
idx_non_ref_rev gives the reverse.
|
|
|
|
|
|
`psi_non_ref_coef_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L103>`_
|
|
Set of determinants which are not part of the reference, defined from the application
|
|
of the reference bitmask on the determinants.
|
|
idx_non_ref gives the indice of the determinant in psi_det.
|
|
But this is with respect to the restart wave function.
|
|
|
|
|
|
`psi_non_ref_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L145>`_
|
|
Reference determinants sorted to accelerate the search of a random determinant in the wave
|
|
function.
|
|
|
|
|
|
`psi_non_ref_coef_transp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L46>`_
|
|
Transposed psi_non_ref_coef
|
|
|
|
|
|
`psi_non_ref_restart <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L102>`_
|
|
Set of determinants which are not part of the reference, defined from the application
|
|
of the reference bitmask on the determinants.
|
|
idx_non_ref gives the indice of the determinant in psi_det.
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But this is with respect to the restart wave function.
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`psi_non_ref_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L144>`_
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Reference determinants sorted to accelerate the search of a random determinant in the wave
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function.
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`psi_ref_coef_diagonalized <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L169>`_
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Undocumented
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`psi_ref_coef_normalized <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L30>`_
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Normalized coefficients of the reference
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`psi_ref_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L5>`_
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Reference determinants sorted to accelerate the search of a random determinant in the wave
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function.
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`psi_ref_coef_transp <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L17>`_
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Transposed psi_ref_coef
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`psi_ref_energy <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L190>`_
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Undocumented
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`psi_ref_energy_diagonalized <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L170>`_
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Undocumented
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`psi_ref_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L4>`_
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Reference determinants sorted to accelerate the search of a random determinant in the wave
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function.
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`recentered_poly2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L363>`_
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Recenter two polynomials
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`ref_hamiltonian_matrix <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/psi_ref_utils.irp.f#L310>`_
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H matrix in the Reference space
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`rint <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L436>`_
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.. math::
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.br
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\int_0^1 dx \exp(-p x^2) x^n
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.br
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`rint1 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L596>`_
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Standard version of rint
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`rint_large_n <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L565>`_
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Version of rint for large values of n
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`rint_sum <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/integration.irp.f#L484>`_
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Needed for the calculation of two-electron integrals.
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`rinteg <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/need.irp.f#L47>`_
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Undocumented
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`rintgauss <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/need.irp.f#L31>`_
|
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Undocumented
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`run_progress <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/progress.irp.f#L45>`_
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Display a progress bar with documentation of what is happening
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`sabpartial <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/need.irp.f#L2>`_
|
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Undocumented
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`set_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_216#L2>`_
|
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array A has already been sorted, and iorder has contains the new order of
|
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elements of A. This subroutine changes the order of x to match the new order of A.
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`set_order_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_283#L35>`_
|
|
array A has already been sorted, and iorder has contains the new order of
|
|
elements of A. This subroutine changes the order of x to match the new order of A.
|
|
This is a version for very large arrays where the indices need
|
|
to be in integer*8 format
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`set_zero_extra_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L548>`_
|
|
Undocumented
|
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`sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/sort.irp.f_template_184#L161>`_
|
|
Sort array x(isize).
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iorder in input should be (1,2,3,...,isize), and in output
|
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contains the new order of the elements.
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`start_progress <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/progress.irp.f#L1>`_
|
|
Starts the progress bar
|
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`stop_progress <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/progress.irp.f#L19>`_
|
|
Stop the progress bar
|
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`svd <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/LinearAlgebra.irp.f#L1>`_
|
|
Compute A = U.D.Vt
|
|
.br
|
|
LDx : leftmost dimension of x
|
|
.br
|
|
Dimsneion of A is m x n
|
|
.br
|
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|
|
`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L326>`_
|
|
Compute <u|u>
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|
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`u_dot_v <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L299>`_
|
|
Compute <u|v>
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`wall_time <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L268>`_
|
|
The equivalent of cpu_time, but for the wall time.
|
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`write_git_log <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils/util.irp.f#L243>`_
|
|
Write the last git commit in file iunit.
|
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|