2015-10-29 11:39:26 +01:00
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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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* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation>`_
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* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full>`_
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* `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/plugins/Generators_full>`_
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* `Psiref_Utils <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_Utils>`_
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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/MRCC_Utils/need.irp.f#L252>`_
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Undocumented
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`abort_all <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/abort.irp.f#L1>`_
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If True, all the calculation is aborted
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`abort_here <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/abort.irp.f#L11>`_
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If True, all the calculation is aborted
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`add_poly <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_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/MRCC_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/MRCC_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/MRCC_Utils/LinearAlgebra.irp.f#L168>`_
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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/MRCC_Utils/util.irp.f#L380>`_
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Undocumented
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`b_coef <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/need.irp.f#L257>`_
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Undocumented
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`binom <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_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/MRCC_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/MRCC_Utils/util.irp.f#L32>`_
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Binomial coefficients
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`catch_signal <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/abort.irp.f#L30>`_
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What to do on Ctrl-C. If two Ctrl-C are pressed within 1 sec, the calculation if aborted.
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`ci_eigenvectors_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L166>`_
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Eigenvectors/values of the CI matrix
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`ci_eigenvectors_s2_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L167>`_
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Eigenvectors/values of the CI matrix
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`ci_electronic_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L165>`_
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Eigenvectors/values of the CI matrix
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`ci_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L232>`_
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N_states lowest eigenvalues of the dressed CI matrix
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`davidson_diag_hjj_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L59>`_
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Davidson diagonalization with specific diagonal elements of the H matrix
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.br
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H_jj : specific diagonal H matrix elements to diagonalize de Davidson
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.br
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dets_in : bitmasks corresponding to determinants
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.br
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u_in : guess coefficients on the various states. Overwritten
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on exit
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.br
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dim_in : leftmost dimension of u_in
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.br
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sze : Number of determinants
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.br
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N_st : Number of eigenstates
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.br
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iunit : Unit for the I/O
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.br
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Initial guess vectors are not necessarily orthonormal
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`davidson_diag_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L4>`_
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Davidson diagonalization.
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.br
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dets_in : bitmasks corresponding to determinants
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.br
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u_in : guess coefficients on the various states. Overwritten
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on exit
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.br
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dim_in : leftmost dimension of u_in
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.br
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sze : Number of determinants
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.br
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N_st : Number of eigenstates
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.br
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iunit : Unit number for the I/O
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.br
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Initial guess vectors are not necessarily orthonormal
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`dble_fact <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_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/MRCC_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/MRCC_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/MRCC_Utils/util.irp.f#L210>`_
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n!!
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`ddfact2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/need.irp.f#L243>`_
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Undocumented
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`delta_ii <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L104>`_
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Dressing matrix in N_det basis
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`delta_ij <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L103>`_
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Dressing matrix in N_det basis
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`diagonalize_ci_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L247>`_
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Replace the coefficients of the CI states by the coefficients of the
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eigenstates of the CI matrix
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`dset_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_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/MRCC_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/MRCC_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/MRCC_Utils/need.irp.f#L105>`_
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Undocumented
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`f_integral <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_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/MRCC_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/MRCC_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/MRCC_Utils/LinearAlgebra.irp.f#L149>`_
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Find A.C = B
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2015-11-25 03:05:49 +01:00
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`find_triples_and_quadruples <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L245>`_
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2015-10-29 11:39:26 +01:00
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Undocumented
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`gammln <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/need.irp.f#L271>`_
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Undocumented
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`gammp <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_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/MRCC_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/MRCC_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/MRCC_Utils/need.irp.f#L211>`_
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Undocumented
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2015-11-25 03:05:49 +01:00
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`gen_det_idx <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L237>`_
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2015-10-29 11:39:26 +01:00
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Undocumented
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2015-11-25 03:05:49 +01:00
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`gen_det_shortcut <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L235>`_
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2015-10-29 11:39:26 +01:00
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Undocumented
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2015-11-25 03:05:49 +01:00
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`gen_det_sorted <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L234>`_
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2015-10-29 11:39:26 +01:00
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Undocumented
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2015-11-25 03:05:49 +01:00
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`gen_det_version <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L236>`_
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2015-10-29 11:39:26 +01:00
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Undocumented
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`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L95>`_
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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/MRCC_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/MRCC_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/MRCC_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/MRCC_Utils/need.irp.f#L167>`_
|
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|
Undocumented
|
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|
2015-11-08 21:37:50 +01:00
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h_apply_mrcc
|
2015-10-29 11:39:26 +01:00
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|
Calls H_apply on the HF determinant and selects all connected single and double
|
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|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
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|
2015-11-08 21:37:50 +01:00
|
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|
h_apply_mrcc_diexc
|
2015-10-29 11:39:26 +01:00
|
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|
Undocumented
|
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|
|
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|
|
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|
2015-11-08 21:37:50 +01:00
|
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|
h_apply_mrcc_diexcorg
|
2015-10-29 11:39:26 +01:00
|
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|
Generate all double excitations of key_in using the bit masks of holes and
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|
particles.
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|
Assume N_int is already provided.
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|
2015-11-08 21:37:50 +01:00
|
|
|
h_apply_mrcc_diexcp
|
2015-10-29 11:39:26 +01:00
|
|
|
Undocumented
|
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|
|
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|
2015-11-08 21:37:50 +01:00
|
|
|
h_apply_mrcc_monoexc
|
2015-10-29 11:39:26 +01:00
|
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|
Generate all single excitations of key_in using the bit masks of holes and
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|
|
particles.
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|
|
Assume N_int is already provided.
|
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|
`h_matrix_dressed <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L140>`_
|
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|
Dressed H with Delta_ij
|
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|
2015-11-25 03:05:49 +01:00
|
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|
`h_u_0_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L367>`_
|
2015-10-29 11:39:26 +01:00
|
|
|
Computes v_0 = H|u_0>
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|
.br
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|
n : number of determinants
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|
.br
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|
H_jj : array of <j|H|j>
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`heap_dsort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_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/MRCC_Utils/sort.irp.f_template_184#L273>`_
|
|
|
|
|
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/MRCC_Utils/sort.irp.f_template_184#L744>`_
|
|
|
|
|
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.
|
|
|
|
|
|
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|
|
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|
`heap_i2sort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_184#L807>`_
|
|
|
|
|
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
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
`heap_i8sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_184#L566>`_
|
|
|
|
|
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.
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
`heap_i8sort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_184#L629>`_
|
|
|
|
|
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
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
`heap_isort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_184#L388>`_
|
|
|
|
|
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.
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
`heap_isort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_184#L451>`_
|
|
|
|
|
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
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
`heap_sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_184#L32>`_
|
|
|
|
|
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.
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
`heap_sort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_184#L95>`_
|
|
|
|
|
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/MRCC_Utils/integration.irp.f#L540>`_
|
|
|
|
|
Hermite polynomial
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
`i2radix_sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_450#L323>`_
|
|
|
|
|
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/MRCC_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/MRCC_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/MRCC_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/MRCC_Utils/sort.irp.f_template_450#L163>`_
|
|
|
|
|
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/MRCC_Utils/sort.irp.f_template_450#L643>`_
|
|
|
|
|
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/MRCC_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/MRCC_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/MRCC_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.
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
`insertion_dsort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_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/MRCC_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/MRCC_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/MRCC_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/MRCC_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/MRCC_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/MRCC_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/MRCC_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/MRCC_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/MRCC_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/MRCC_Utils/util.irp.f#L257>`_
|
|
|
|
|
1/i
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
`iradix_sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_450#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/MRCC_Utils/sort.irp.f_template_450#L483>`_
|
|
|
|
|
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.
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
`iset_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_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.
|
|
|
|
|
|
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`iset_order_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_283#L153>`_
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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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`isort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_184#L517>`_
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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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`lambda_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L5>`_
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cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
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`lambda_mrcc_tmp <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L81>`_
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Undocumented
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`lambda_pert <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L6>`_
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cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
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`lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L247>`_
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Diagonalize matrix H
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.br
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H is untouched between input and ouptut
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.br
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eigevalues(i) = ith lowest eigenvalue of the H matrix
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.br
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eigvectors(i,j) = <i|psi_j> where i is the basis function and psi_j is the j th eigenvector
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.br
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`lapack_diag_s2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L310>`_
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Diagonalize matrix H
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.br
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H is untouched between input and ouptut
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.br
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eigevalues(i) = ith lowest eigenvalue of the H matrix
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.br
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eigvectors(i,j) = <i|psi_j> where i is the basis function and psi_j is the j th eigenvector
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.br
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`lapack_diagd <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L180>`_
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Diagonalize matrix H
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.br
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H is untouched between input and ouptut
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.br
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eigevalues(i) = ith lowest eigenvalue of the H matrix
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.br
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eigvectors(i,j) = <i|psi_j> where i is the basis function and psi_j is the j th eigenvector
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.br
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`lapack_partial_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L376>`_
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Diagonalize matrix H
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.br
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H is untouched between input and ouptut
|
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.br
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eigevalues(i) = ith lowest eigenvalue of the H matrix
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.br
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eigvectors(i,j) = <i|psi_j> where i is the basis function and psi_j is the j th eigenvector
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.br
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`logfact <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L93>`_
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n!
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`mrcc_dress <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L65>`_
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Undocumented
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`mrcc_iterations <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_general.irp.f#L7>`_
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Undocumented
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`multiply_poly <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/integration.irp.f#L264>`_
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Multiply two polynomials
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D(t) =! D(t) +( B(t)*C(t))
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`normalize <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L356>`_
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Normalizes vector u
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u is expected to be aligned in memory.
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`nproc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L283>`_
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Number of current OpenMP threads
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`ortho_lowdin <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L1>`_
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Compute C_new=C_old.S^-1/2 canonical orthogonalization.
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.br
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overlap : overlap matrix
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.br
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LDA : leftmost dimension of overlap array
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.br
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N : Overlap matrix is NxN (array is (LDA,N) )
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.br
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C : Coefficients of the vectors to orthogonalize. On exit,
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orthogonal vectors
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.br
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LDC : leftmost dimension of C
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.br
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m : Coefficients matrix is MxN, ( array is (LDC,N) )
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.br
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`oscillations <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L86>`_
|
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Undocumented
|
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`overlap_a_b_c <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/one_e_integration.irp.f#L35>`_
|
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Undocumented
|
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`overlap_gaussian_x <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/one_e_integration.irp.f#L1>`_
|
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|
.. math::
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|
.br
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|
\sum_{-infty}^{+infty} (x-A_x)^ax (x-B_x)^bx exp(-alpha(x-A_x)^2) exp(-beta(x-B_X)^2) dx
|
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|
.br
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`overlap_gaussian_xyz <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/one_e_integration.irp.f#L113>`_
|
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|
|
.. math::
|
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|
|
.br
|
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|
|
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 \\
|
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|
|
S = S_x S_y S_z
|
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|
.br
|
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`overlap_x_abs <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/one_e_integration.irp.f#L175>`_
|
|
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|
|
.. math ::
|
|
|
|
|
.br
|
|
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|
|
\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
|
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|
|
.br
|
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|
`pert_determinants <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_utils.irp.f#L1>`_
|
|
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|
|
Undocumented
|
|
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|
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|
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|
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|
|
`progress_active <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/progress.irp.f#L29>`_
|
|
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|
|
Current status for displaying progress bars. Global variable.
|
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|
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|
|
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|
|
`progress_bar <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/progress.irp.f#L27>`_
|
|
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|
|
Current status for displaying progress bars. Global variable.
|
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|
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|
|
`progress_timeout <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/progress.irp.f#L28>`_
|
|
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|
|
Current status for displaying progress bars. Global variable.
|
|
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|
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|
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|
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|
|
`progress_title <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/progress.irp.f#L31>`_
|
|
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|
|
Current status for displaying progress bars. Global variable.
|
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|
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|
|
`progress_value <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/progress.irp.f#L30>`_
|
|
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|
|
Current status for displaying progress bars. Global variable.
|
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|
|
`psi_ref_lock <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L4>`_
|
|
|
|
|
Locks on ref determinants to fill delta_ij
|
|
|
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|
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|
|
|
|
|
|
|
`recentered_poly2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/integration.irp.f#L363>`_
|
|
|
|
|
Recenter two polynomials
|
|
|
|
|
|
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|
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|
|
|
|
`rint <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/integration.irp.f#L436>`_
|
|
|
|
|
.. math::
|
|
|
|
|
.br
|
|
|
|
|
\int_0^1 dx \exp(-p x^2) x^n
|
|
|
|
|
.br
|
|
|
|
|
|
|
|
|
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|
|
`rint1 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_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/MRCC_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/MRCC_Utils/integration.irp.f#L484>`_
|
|
|
|
|
Needed for the calculation of two-electron integrals.
|
|
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|
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|
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|
|
`rinteg <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/need.irp.f#L47>`_
|
|
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|
|
Undocumented
|
|
|
|
|
|
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|
|
|
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|
|
`rintgauss <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/need.irp.f#L31>`_
|
|
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|
|
Undocumented
|
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|
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|
|
|
|
|
|
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|
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|
|
`run_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_general.irp.f#L1>`_
|
|
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|
|
Undocumented
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
`run_progress <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/progress.irp.f#L45>`_
|
|
|
|
|
Display a progress bar with documentation of what is happening
|
|
|
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|
|
|
|
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|
|
`sabpartial <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/need.irp.f#L2>`_
|
|
|
|
|
Undocumented
|
|
|
|
|
|
|
|
|
|
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|
|
|
`set_generators_bitmasks_as_holes_and_particles <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_general.irp.f#L69>`_
|
|
|
|
|
Undocumented
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
`set_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_216#L2>`_
|
|
|
|
|
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.
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
`set_order_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_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
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
`set_zero_extra_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/LinearAlgebra.irp.f#L433>`_
|
|
|
|
|
Undocumented
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
`sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/sort.irp.f_template_184#L161>`_
|
|
|
|
|
Sort array x(isize).
|
|
|
|
|
iorder in input should be (1,2,3,...,isize), and in output
|
|
|
|
|
contains the new order of the elements.
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
`start_progress <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/progress.irp.f#L1>`_
|
|
|
|
|
Starts the progress bar
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
`stop_progress <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/progress.irp.f#L19>`_
|
|
|
|
|
Stop the progress bar
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
`trap_signals <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/abort.irp.f#L19>`_
|
|
|
|
|
What to do when a signal is caught. Here, trap Ctrl-C and call the control_C subroutine.
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L325>`_
|
|
|
|
|
Compute <u|u>
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
`u_dot_v <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L299>`_
|
|
|
|
|
Compute <u|v>
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
`wall_time <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L268>`_
|
|
|
|
|
The equivalent of cpu_time, but for the wall time.
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
`write_git_log <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/util.irp.f#L243>`_
|
|
|
|
|
Write the last git commit in file iunit.
|
|
|
|
|
|
