1418 lines
51 KiB
ReStructuredText
1418 lines
51 KiB
ReStructuredText
==========
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MRPT_Utils
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==========
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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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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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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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* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
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* `Davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Davidson>`_
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* `Psiref_CAS <http://github.com/LCPQ/quantum_package/tree/master/plugins/Psiref_CAS>`_
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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/MRPT_Utils/need.irp.f#L251>`_
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Undocumented
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`add_poly <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/integration.irp.f#L302>`_
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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/MRPT_Utils/integration.irp.f#L330>`_
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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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`apply_exc_to_psi <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/excitations_cas.irp.f#L1>`_
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apply a contracted excitation to psi_in_out whose coefficients
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are psi_in_out_coef
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hole_particle = 1 ===> creation of an electron in psi_in_out
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= -1 ===> annhilation of an electron in psi_in_out
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orb ===> is the index of orbital where you want wether to create or
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annhilate an electron
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spin_exc ===> is the spin of the electron (1 == alpha) (2 == beta)
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the wave function gets out normalized to unity
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.br
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norm_out is the sum of the squared of the coefficients
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on which the excitation has been possible
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`apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/LinearAlgebra.irp.f#L367>`_
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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/MRPT_Utils/util.irp.f#L340>`_
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Undocumented
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`b_coef <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/need.irp.f#L256>`_
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Undocumented
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`binom <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_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/MRPT_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/MRPT_Utils/util.irp.f#L32>`_
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Binomial coefficients
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`ci_dressed_pt2_new_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/mrpt_utils.irp.f#L225>`_
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Eigenvectors/values of the CI matrix
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`ci_dressed_pt2_new_eigenvectors_s2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/mrpt_utils.irp.f#L226>`_
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Eigenvectors/values of the CI matrix
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`ci_dressed_pt2_new_energy <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/mrpt_utils.irp.f#L349>`_
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N_states lowest eigenvalues of the CI matrix
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`ci_electronic_dressed_pt2_new_energy <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/mrpt_utils.irp.f#L224>`_
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Eigenvectors/values of the CI matrix
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`contrib_1h2p_dm_based <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/density_matrix_based.irp.f#L1>`_
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Undocumented
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`contrib_2h1p_dm_based <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/density_matrix_based.irp.f#L64>`_
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Undocumented
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`corr_e_from_1h1p <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/energies_cas.irp.f#L817>`_
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Undocumented
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`coulomb_value_no_check <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/excitations_cas.irp.f#L425>`_
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Computes <i|H|i>
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`dble_fact <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/util.irp.f#L122>`_
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Undocumented
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`dble_fact_even <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/util.irp.f#L139>`_
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n!!
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`dble_fact_odd <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/util.irp.f#L183>`_
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n!!
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`dble_logfact <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/util.irp.f#L217>`_
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n!!
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`ddfact2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/need.irp.f#L242>`_
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Undocumented
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`degree_max_integration_lebedev <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/angular_integration.irp.f#L1>`_
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integrate correctly a polynom of order "degree_max_integration_lebedev"
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needed for the angular integration according to LEBEDEV formulae
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`delta_ij_mrpt <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/mrpt_utils.irp.f#L2>`_
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Dressing matrix in N_det basis
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`diag_h_mat_elem_no_elec_check <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/excitations_cas.irp.f#L132>`_
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Computes <i|H|i>
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`diag_h_mat_elem_no_elec_check_no_exchange <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/excitations_cas.irp.f#L608>`_
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Computes <i|H|i>
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`do_third_order_1h1p <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/ezfio_interface.irp.f#L6>`_
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If true, compute the third order contribution for the 1h1p
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`dset_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_323#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/MRPT_Utils/sort.irp.f_template_388#L90>`_
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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/MRPT_Utils/sort.irp.f_template_270#L30>`_
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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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`dtranspose <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/transpose.irp.f#L41>`_
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Transpose input matrix A into output matrix B
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`energy_cas_dyall <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/energies_cas.irp.f#L1>`_
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Undocumented
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`energy_cas_dyall_no_exchange <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/energies_cas.irp.f#L13>`_
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Undocumented
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`erf0 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/need.irp.f#L104>`_
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Undocumented
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`extrapolate_data <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/extrapolation.irp.f#L1>`_
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Extrapolate the data to the FCI limit
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`f_integral <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/integration.irp.f#L404>`_
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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/MRPT_Utils/util.irp.f#L49>`_
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n!
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`fact_inv <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/util.irp.f#L109>`_
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1/n!
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`find_connections_previous <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/mrpt_dress.irp.f#L137>`_
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Undocumented
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`find_rotation <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/LinearAlgebra.irp.f#L348>`_
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Find A.C = B
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`fock_core_inactive <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/fock_like_operators.irp.f#L1>`_
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inactive part of the fock operator with contributions only from the inactive
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`fock_core_inactive_from_act <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/fock_like_operators.irp.f#L45>`_
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inactive part of the fock operator with contributions only from the active
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`fock_core_inactive_total <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/fock_like_operators.irp.f#L138>`_
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inactive part of the fock operator
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`fock_core_inactive_total_spin_trace <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/fock_like_operators.irp.f#L139>`_
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inactive part of the fock operator
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`fock_operator_active_from_core_inact <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/fock_like_operators.irp.f#L180>`_
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active part of the fock operator with contributions only from the inactive
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`fock_virt_from_act <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/fock_like_operators.irp.f#L91>`_
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virtual part of the fock operator with contributions only from the active
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`fock_virt_from_core_inact <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/fock_like_operators.irp.f#L22>`_
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fock operator for the virtuals that comes from the doubly occupied orbitals
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`fock_virt_total <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/fock_like_operators.irp.f#L157>`_
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inactive part of the fock operator
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`fock_virt_total_spin_trace <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/fock_like_operators.irp.f#L158>`_
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inactive part of the fock operator
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`gammln <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/need.irp.f#L270>`_
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Undocumented
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`gammp <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/need.irp.f#L132>`_
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Undocumented
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`gaussian_product <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/integration.irp.f#L181>`_
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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/MRPT_Utils/integration.irp.f#L223>`_
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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/MRPT_Utils/need.irp.f#L210>`_
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Undocumented
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`gen_det_ref_idx <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/mrpt_dress.irp.f#L129>`_
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Undocumented
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`gen_det_ref_shortcut <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/mrpt_dress.irp.f#L127>`_
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Undocumented
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`gen_det_ref_sorted <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/mrpt_dress.irp.f#L126>`_
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Undocumented
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`gen_det_ref_version <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/mrpt_dress.irp.f#L128>`_
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Undocumented
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`get_delta_e_dyall <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/psi_active_prov.irp.f#L155>`_
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routine that returns the delta_e with the Moller Plesset and Dyall operators
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.br
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with det_1 being a determinant from the cas, and det_2 being a perturber
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.br
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Delta_e(det_1,det_2) = sum (hole) epsilon(hole) + sum(part) espilon(part) + delta_e(act)
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.br
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where hole is necessary in the inactive, part necessary in the virtuals
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.br
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and delta_e(act) is obtained from the contracted application of the excitation
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.br
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operator in the active space that lead from det_1 to det_2
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`get_delta_e_dyall_general_mp <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/psi_active_prov.irp.f#L426>`_
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routine that returns the delta_e with the Moller Plesset and Dyall operators
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.br
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with det_1 being a determinant from the cas, and det_2 being a perturber
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.br
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Delta_e(det_1,det_2) = sum (hole) epsilon(hole) + sum(part) espilon(part) + delta_e(act)
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.br
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where hole is necessary in the inactive, part necessary in the virtuals
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.br
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and delta_e(act) is obtained as the sum of energies of excitations a la MP
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.br
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`get_inverse <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/LinearAlgebra.irp.f#L266>`_
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Returns the inverse of the square matrix A
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`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/LinearAlgebra.irp.f#L294>`_
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Find C = A^-1
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`give_1h1p_contrib <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/new_way.irp.f#L396>`_
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Undocumented
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`give_1h1p_only_doubles_spin_cross <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/new_way.irp.f#L822>`_
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Undocumented
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`give_1h1p_sec_order_singles_contrib <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/new_way.irp.f#L516>`_
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Undocumented
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`give_1h2p_contrib <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/new_way.irp.f#L195>`_
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Undocumented
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`give_1h2p_contrib_sec_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/new_way_second_order_coef.irp.f#L358>`_
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Undocumented
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`give_1h2p_new <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/second_order_new.irp.f#L2>`_
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Undocumented
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`give_1p_sec_order_singles_contrib <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/new_way.irp.f#L676>`_
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Undocumented
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`give_2h1p_contrib <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/new_way.irp.f#L1>`_
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Undocumented
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`give_2h1p_contrib_sec_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/new_way_second_order_coef.irp.f#L1>`_
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Undocumented
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`give_2h1p_new <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/second_order_new.irp.f#L482>`_
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Undocumented
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`give_2h2p <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/give_2h2p.irp.f#L1>`_
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Undocumented
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`give_2p_new <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/second_order_new_2p.irp.f#L2>`_
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Undocumented
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`give_active_part_determinant <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/utils_bitmask.irp.f#L2>`_
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Undocumented
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`give_core_inactive_part_determinant <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/utils_bitmask.irp.f#L14>`_
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Undocumented
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`give_explicit_poly_and_gaussian <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_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/MRPT_Utils/integration.irp.f#L119>`_
|
|
Transforms the product of
|
|
(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) exp(-(r-Nucl_center)^2 gama
|
|
.br
|
|
into
|
|
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 )
|
|
* [ 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 )
|
|
* [ 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 )
|
|
|
|
|
|
`give_explicit_poly_and_gaussian_x <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/integration.irp.f#L1>`_
|
|
Transform the product of
|
|
(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)
|
|
into
|
|
fact_k (x-x_P)^iorder(1) (y-y_P)^iorder(2) (z-z_P)^iorder(3) exp(-p(r-P)^2)
|
|
|
|
|
|
`give_holes_and_particles_in_active_space <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/psi_active_prov.irp.f#L21>`_
|
|
returns the holes and particles operators WITHIN THE ACTIVE SPACE
|
|
that connect det_1 and det_2. By definition, the holes/particles
|
|
are such that one starts from det_1 and goes to det_2
|
|
.br
|
|
n_holes is the total number of holes
|
|
n_particles is the total number of particles
|
|
n_holes_spin is the number of number of holes per spin (1=alpha, 2=beta)
|
|
n_particles_spin is the number of number of particles per spin (1=alpha, 2=beta)
|
|
holes_active_list is the index of the holes per spin, that ranges from 1 to n_act_orb
|
|
particles_active_list is the index of the particles per spin, that ranges from 1 to n_act_orb
|
|
|
|
|
|
`give_holes_in_inactive_space <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/psi_active_prov.irp.f#L89>`_
|
|
returns the holes operators WITHIN THE INACTIVE SPACE
|
|
that has lead to det_1.
|
|
.br
|
|
n_holes is the total number of holes
|
|
n_holes_spin is the number of number of holes per spin (1=alpha, 2=beta)
|
|
holes_inactive_list is the index of the holes per spin, that ranges from 1 to mo_tot_num
|
|
|
|
|
|
`give_particles_in_virt_space <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/psi_active_prov.irp.f#L121>`_
|
|
returns the holes operators WITHIN THE VIRTUAL SPACE
|
|
that has lead to det_1.
|
|
.br
|
|
n_particles is the total number of particles
|
|
n_particles_spin is the number of number of particles per spin (1=alpha, 2=beta)
|
|
particles_inactive_list is the index of the particles per spin, that ranges from 1 to mo_tot_num
|
|
|
|
|
|
`give_singles_and_partial_doubles_1h1p_contrib <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/energies_cas.irp.f#L963>`_
|
|
Undocumented
|
|
|
|
|
|
`give_virt_part_determinant <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/utils_bitmask.irp.f#L26>`_
|
|
Undocumented
|
|
|
|
|
|
`gser <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/need.irp.f#L166>`_
|
|
Undocumented
|
|
|
|
|
|
h_apply_mrpt
|
|
Calls H_apply on the HF determinant and selects all connected single and double
|
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
|
|
|
|
|
h_apply_mrpt_1h
|
|
Calls H_apply on the HF determinant and selects all connected single and double
|
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
|
|
|
|
|
h_apply_mrpt_1h1p
|
|
Calls H_apply on the HF determinant and selects all connected single and double
|
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
|
|
|
|
|
h_apply_mrpt_1h1p_diexc
|
|
Undocumented
|
|
|
|
|
|
h_apply_mrpt_1h1p_diexcorg
|
|
Generate all double excitations of key_in using the bit masks of holes and
|
|
particles.
|
|
Assume N_int is already provided.
|
|
|
|
|
|
h_apply_mrpt_1h1p_diexcp
|
|
Undocumented
|
|
|
|
|
|
h_apply_mrpt_1h1p_monoexc
|
|
Generate all single excitations of key_in using the bit masks of holes and
|
|
particles.
|
|
Assume N_int is already provided.
|
|
|
|
|
|
h_apply_mrpt_1h2p
|
|
Calls H_apply on the HF determinant and selects all connected single and double
|
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
|
|
|
|
|
h_apply_mrpt_1h2p_diexc
|
|
Undocumented
|
|
|
|
|
|
h_apply_mrpt_1h2p_diexcorg
|
|
Generate all double excitations of key_in using the bit masks of holes and
|
|
particles.
|
|
Assume N_int is already provided.
|
|
|
|
|
|
h_apply_mrpt_1h2p_diexcp
|
|
Undocumented
|
|
|
|
|
|
h_apply_mrpt_1h2p_monoexc
|
|
Generate all single excitations of key_in using the bit masks of holes and
|
|
particles.
|
|
Assume N_int is already provided.
|
|
|
|
|
|
h_apply_mrpt_1h_diexc
|
|
Undocumented
|
|
|
|
|
|
h_apply_mrpt_1h_diexcorg
|
|
Generate all double excitations of key_in using the bit masks of holes and
|
|
particles.
|
|
Assume N_int is already provided.
|
|
|
|
|
|
h_apply_mrpt_1h_diexcp
|
|
Undocumented
|
|
|
|
|
|
h_apply_mrpt_1h_monoexc
|
|
Generate all single excitations of key_in using the bit masks of holes and
|
|
particles.
|
|
Assume N_int is already provided.
|
|
|
|
|
|
h_apply_mrpt_1p
|
|
Calls H_apply on the HF determinant and selects all connected single and double
|
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
|
|
|
|
|
h_apply_mrpt_1p_diexc
|
|
Undocumented
|
|
|
|
|
|
h_apply_mrpt_1p_diexcorg
|
|
Generate all double excitations of key_in using the bit masks of holes and
|
|
particles.
|
|
Assume N_int is already provided.
|
|
|
|
|
|
h_apply_mrpt_1p_diexcp
|
|
Undocumented
|
|
|
|
|
|
h_apply_mrpt_1p_monoexc
|
|
Generate all single excitations of key_in using the bit masks of holes and
|
|
particles.
|
|
Assume N_int is already provided.
|
|
|
|
|
|
h_apply_mrpt_2h
|
|
Calls H_apply on the HF determinant and selects all connected single and double
|
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
|
|
|
|
|
h_apply_mrpt_2h1p
|
|
Calls H_apply on the HF determinant and selects all connected single and double
|
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
|
|
|
|
|
h_apply_mrpt_2h1p_diexc
|
|
Undocumented
|
|
|
|
|
|
h_apply_mrpt_2h1p_diexcorg
|
|
Generate all double excitations of key_in using the bit masks of holes and
|
|
particles.
|
|
Assume N_int is already provided.
|
|
|
|
|
|
h_apply_mrpt_2h1p_diexcp
|
|
Undocumented
|
|
|
|
|
|
h_apply_mrpt_2h1p_monoexc
|
|
Generate all single excitations of key_in using the bit masks of holes and
|
|
particles.
|
|
Assume N_int is already provided.
|
|
|
|
|
|
h_apply_mrpt_2h2p
|
|
Calls H_apply on the HF determinant and selects all connected single and double
|
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
|
|
|
|
|
h_apply_mrpt_2h2p_diexc
|
|
Undocumented
|
|
|
|
|
|
h_apply_mrpt_2h2p_diexcorg
|
|
Generate all double excitations of key_in using the bit masks of holes and
|
|
particles.
|
|
Assume N_int is already provided.
|
|
|
|
|
|
h_apply_mrpt_2h2p_diexcp
|
|
Undocumented
|
|
|
|
|
|
h_apply_mrpt_2h2p_monoexc
|
|
Generate all single excitations of key_in using the bit masks of holes and
|
|
particles.
|
|
Assume N_int is already provided.
|
|
|
|
|
|
h_apply_mrpt_2h_diexc
|
|
Undocumented
|
|
|
|
|
|
h_apply_mrpt_2h_diexcorg
|
|
Generate all double excitations of key_in using the bit masks of holes and
|
|
particles.
|
|
Assume N_int is already provided.
|
|
|
|
|
|
h_apply_mrpt_2h_diexcp
|
|
Undocumented
|
|
|
|
|
|
h_apply_mrpt_2h_monoexc
|
|
Generate all single excitations of key_in using the bit masks of holes and
|
|
particles.
|
|
Assume N_int is already provided.
|
|
|
|
|
|
h_apply_mrpt_2p
|
|
Calls H_apply on the HF determinant and selects all connected single and double
|
|
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
|
|
|
|
|
h_apply_mrpt_2p_diexc
|
|
Undocumented
|
|
|
|
|
|
h_apply_mrpt_2p_diexcorg
|
|
Generate all double excitations of key_in using the bit masks of holes and
|
|
particles.
|
|
Assume N_int is already provided.
|
|
|
|
|
|
h_apply_mrpt_2p_diexcp
|
|
Undocumented
|
|
|
|
|
|
h_apply_mrpt_2p_monoexc
|
|
Generate all single excitations of key_in using the bit masks of holes and
|
|
particles.
|
|
Assume N_int is already provided.
|
|
|
|
|
|
h_apply_mrpt_diexc
|
|
Undocumented
|
|
|
|
|
|
h_apply_mrpt_diexcorg
|
|
Generate all double excitations of key_in using the bit masks of holes and
|
|
particles.
|
|
Assume N_int is already provided.
|
|
|
|
|
|
h_apply_mrpt_diexcp
|
|
Undocumented
|
|
|
|
|
|
h_apply_mrpt_monoexc
|
|
Generate all single excitations of key_in using the bit masks of holes and
|
|
particles.
|
|
Assume N_int is already provided.
|
|
|
|
|
|
`heap_dsort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_238#L312>`_
|
|
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_dsort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_238#L375>`_
|
|
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_i2sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_238#L1008>`_
|
|
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_i2sort_big <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_238#L1071>`_
|
|
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/MRPT_Utils/sort.irp.f_template_238#L776>`_
|
|
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/MRPT_Utils/sort.irp.f_template_238#L839>`_
|
|
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/MRPT_Utils/sort.irp.f_template_238#L544>`_
|
|
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/MRPT_Utils/sort.irp.f_template_238#L607>`_
|
|
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/MRPT_Utils/sort.irp.f_template_238#L80>`_
|
|
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/MRPT_Utils/sort.irp.f_template_238#L143>`_
|
|
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/MRPT_Utils/integration.irp.f#L536>`_
|
|
Hermite polynomial
|
|
|
|
|
|
`hmatrix_dressed_pt2_new <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/mrpt_utils.irp.f#L196>`_
|
|
Undocumented
|
|
|
|
|
|
`hmatrix_dressed_pt2_new_symmetrized <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/mrpt_utils.irp.f#L210>`_
|
|
Undocumented
|
|
|
|
|
|
`i2radix_sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_605#L423>`_
|
|
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/MRPT_Utils/sort.irp.f_template_323#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/MRPT_Utils/sort.irp.f_template_388#L261>`_
|
|
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/MRPT_Utils/sort.irp.f_template_291#L34>`_
|
|
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/MRPT_Utils/sort.irp.f_template_605#L213>`_
|
|
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/MRPT_Utils/sort.irp.f_template_605#L843>`_
|
|
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/MRPT_Utils/sort.irp.f_template_323#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/MRPT_Utils/sort.irp.f_template_388#L204>`_
|
|
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/MRPT_Utils/sort.irp.f_template_291#L18>`_
|
|
Sort array x(isize).
|
|
iorder in input should be (1,2,3,...,isize), and in output
|
|
contains the new order of the elements.
|
|
|
|
|
|
`i_h_j_dyall <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/excitations_cas.irp.f#L261>`_
|
|
Returns <i|H|j> where i and j are determinants
|
|
|
|
|
|
`i_h_j_dyall_no_exchange <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/excitations_cas.irp.f#L485>`_
|
|
Returns <i|H|j> where i and j are determinants
|
|
|
|
|
|
`insertion_dsort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_238#L234>`_
|
|
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/MRPT_Utils/sort.irp.f_template_388#L59>`_
|
|
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/MRPT_Utils/sort.irp.f_template_238#L930>`_
|
|
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/MRPT_Utils/sort.irp.f_template_388#L230>`_
|
|
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/MRPT_Utils/sort.irp.f_template_238#L698>`_
|
|
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/MRPT_Utils/sort.irp.f_template_388#L173>`_
|
|
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/MRPT_Utils/sort.irp.f_template_238#L466>`_
|
|
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/MRPT_Utils/sort.irp.f_template_388#L116>`_
|
|
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/MRPT_Utils/sort.irp.f_template_238#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/MRPT_Utils/sort.irp.f_template_388#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/MRPT_Utils/util.irp.f#L248>`_
|
|
1/i
|
|
|
|
|
|
`iradix_sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_605#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/MRPT_Utils/sort.irp.f_template_605#L633>`_
|
|
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/MRPT_Utils/sort.irp.f_template_323#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/MRPT_Utils/sort.irp.f_template_388#L147>`_
|
|
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/MRPT_Utils/sort.irp.f_template_291#L2>`_
|
|
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/MRPT_Utils/LinearAlgebra.irp.f#L446>`_
|
|
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/MRPT_Utils/LinearAlgebra.irp.f#L514>`_
|
|
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/MRPT_Utils/LinearAlgebra.irp.f#L379>`_
|
|
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/MRPT_Utils/LinearAlgebra.irp.f#L580>`_
|
|
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/MRPT_Utils/util.irp.f#L77>`_
|
|
n!
|
|
|
|
|
|
`lowercase <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/util.irp.f#L364>`_
|
|
Transform to lower case
|
|
|
|
|
|
`map_load_from_disk <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/map_functions.irp.f#L66>`_
|
|
Undocumented
|
|
|
|
|
|
`map_save_to_disk <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/map_functions.irp.f#L1>`_
|
|
Undocumented
|
|
|
|
|
|
`matrix_vector_product <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/LinearAlgebra.irp.f#L661>`_
|
|
performs u1 =! performs u1 +( u0 * matrix)
|
|
|
|
|
|
`mrpt_dress <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/mrpt_dress.irp.f#L17>`_
|
|
Undocumented
|
|
|
|
|
|
`multiply_poly <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/integration.irp.f#L261>`_
|
|
Multiply two polynomials
|
|
D(t) =! D(t) +( B(t)*C(t))
|
|
|
|
|
|
`n_points_integration_angular_lebedev <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/angular_integration.irp.f#L11>`_
|
|
Number of points needed for the angular integral
|
|
|
|
|
|
`normalize <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/util.irp.f#L318>`_
|
|
Normalizes vector u
|
|
|
|
|
|
`nproc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/util.irp.f#L274>`_
|
|
Number of current OpenMP threads
|
|
|
|
|
|
`one_anhil <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/energies_cas.irp.f#L66>`_
|
|
Undocumented
|
|
|
|
|
|
`one_anhil_inact <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/energies_cas.irp.f#L614>`_
|
|
Undocumented
|
|
|
|
|
|
`one_anhil_one_creat <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/energies_cas.irp.f#L205>`_
|
|
Undocumented
|
|
|
|
|
|
`one_anhil_one_creat_inact_virt <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/energies_cas.irp.f#L507>`_
|
|
Undocumented
|
|
|
|
|
|
`one_anhil_one_creat_inact_virt_bis <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/energies_cas.irp.f#L816>`_
|
|
Undocumented
|
|
|
|
|
|
`one_anhil_one_creat_inact_virt_norm <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/energies_cas.irp.f#L508>`_
|
|
Undocumented
|
|
|
|
|
|
`one_creat <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/energies_cas.irp.f#L26>`_
|
|
Undocumented
|
|
|
|
|
|
`one_creat_virt <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/energies_cas.irp.f#L711>`_
|
|
Undocumented
|
|
|
|
|
|
`ortho_canonical <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_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/MRPT_Utils/LinearAlgebra.irp.f#L182>`_
|
|
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
|
|
|
|
|
|
`ortho_qr <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/LinearAlgebra.irp.f#L123>`_
|
|
Orthogonalization using Q.R factorization
|
|
.br
|
|
A : matrix to orthogonalize
|
|
.br
|
|
LDA : leftmost dimension of A
|
|
.br
|
|
n : Number of rows of A
|
|
.br
|
|
m : Number of columns of A
|
|
.br
|
|
|
|
|
|
`ortho_qr_unblocked <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/LinearAlgebra.irp.f#L155>`_
|
|
Orthogonalization using Q.R factorization
|
|
.br
|
|
A : matrix to orthogonalize
|
|
.br
|
|
LDA : leftmost dimension of A
|
|
.br
|
|
n : Number of rows of A
|
|
.br
|
|
m : Number of columns of A
|
|
.br
|
|
|
|
|
|
`overlap_a_b_c <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/one_e_integration.irp.f#L35>`_
|
|
Undocumented
|
|
|
|
|
|
`overlap_gaussian_x <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_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/MRPT_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/MRPT_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
|
|
|
|
|
|
`phi_angular_integration_lebedev <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/angular_integration.irp.f#L41>`_
|
|
Theta phi values together with the weights values for the angular integration :
|
|
integral [dphi,dtheta] f(x,y,z) = 4 * pi * sum (1<i<n_points_integration_angular_lebedev) f(xi,yi,zi)
|
|
Note that theta and phi are in DEGREES !!
|
|
|
|
|
|
`progress_active <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/progress.irp.f#L29>`_
|
|
Current status for displaying progress bars. Global variable.
|
|
|
|
|
|
`progress_bar <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/progress.irp.f#L27>`_
|
|
Current status for displaying progress bars. Global variable.
|
|
|
|
|
|
`progress_timeout <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/progress.irp.f#L28>`_
|
|
Current status for displaying progress bars. Global variable.
|
|
|
|
|
|
`progress_title <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/progress.irp.f#L31>`_
|
|
Current status for displaying progress bars. Global variable.
|
|
|
|
|
|
`progress_value <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/progress.irp.f#L30>`_
|
|
Current status for displaying progress bars. Global variable.
|
|
|
|
|
|
`psi_active <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/psi_active_prov.irp.f#L3>`_
|
|
active part of psi
|
|
|
|
|
|
`psi_ref_bis_lock <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/mrpt_dress.irp.f#L4>`_
|
|
Locks on ref determinants to fill delta_ij
|
|
|
|
|
|
`quick_dsort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_238#L262>`_
|
|
Sort array x(isize) using the quicksort algorithm.
|
|
iorder in input should be (1,2,3,...,isize), and in output
|
|
contains the new order of the elements.
|
|
|
|
|
|
`quick_i2sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_238#L958>`_
|
|
Sort array x(isize) using the quicksort algorithm.
|
|
iorder in input should be (1,2,3,...,isize), and in output
|
|
contains the new order of the elements.
|
|
|
|
|
|
`quick_i8sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_238#L726>`_
|
|
Sort array x(isize) using the quicksort algorithm.
|
|
iorder in input should be (1,2,3,...,isize), and in output
|
|
contains the new order of the elements.
|
|
|
|
|
|
`quick_isort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_238#L494>`_
|
|
Sort array x(isize) using the quicksort algorithm.
|
|
iorder in input should be (1,2,3,...,isize), and in output
|
|
contains the new order of the elements.
|
|
|
|
|
|
`quick_sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_238#L30>`_
|
|
Sort array x(isize) using the quicksort algorithm.
|
|
iorder in input should be (1,2,3,...,isize), and in output
|
|
contains the new order of the elements.
|
|
|
|
|
|
`rec__quicksort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_238#L43>`_
|
|
Undocumented
|
|
|
|
|
|
`rec_d_quicksort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_238#L275>`_
|
|
Undocumented
|
|
|
|
|
|
`rec_i2_quicksort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_238#L971>`_
|
|
Undocumented
|
|
|
|
|
|
`rec_i8_quicksort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_238#L739>`_
|
|
Undocumented
|
|
|
|
|
|
`rec_i_quicksort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_238#L507>`_
|
|
Undocumented
|
|
|
|
|
|
`recentered_poly2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/integration.irp.f#L359>`_
|
|
Recenter two polynomials
|
|
|
|
|
|
`rint <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/integration.irp.f#L432>`_
|
|
.. math::
|
|
.br
|
|
\int_0^1 dx \exp(-p x^2) x^n
|
|
.br
|
|
|
|
|
|
`rint1 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/integration.irp.f#L592>`_
|
|
Standard version of rint
|
|
|
|
|
|
`rint_large_n <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/integration.irp.f#L561>`_
|
|
Version of rint for large values of n
|
|
|
|
|
|
`rint_sum <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/integration.irp.f#L480>`_
|
|
Needed for the calculation of two-electron integrals.
|
|
|
|
|
|
`rinteg <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/need.irp.f#L46>`_
|
|
Undocumented
|
|
|
|
|
|
`rintgauss <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/need.irp.f#L30>`_
|
|
Undocumented
|
|
|
|
|
|
`run_progress <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_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/MRPT_Utils/need.irp.f#L2>`_
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Undocumented
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`second_order_pt_new <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/mrpt_utils.irp.f#L3>`_
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Dressing matrix in N_det basis
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`second_order_pt_new_1h <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/mrpt_utils.irp.f#L4>`_
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Dressing matrix in N_det basis
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`second_order_pt_new_1h1p <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/mrpt_utils.irp.f#L6>`_
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Dressing matrix in N_det basis
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`second_order_pt_new_1h2p <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/mrpt_utils.irp.f#L9>`_
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Dressing matrix in N_det basis
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`second_order_pt_new_1p <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/mrpt_utils.irp.f#L5>`_
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Dressing matrix in N_det basis
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`second_order_pt_new_2h <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/mrpt_utils.irp.f#L7>`_
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Dressing matrix in N_det basis
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`second_order_pt_new_2h1p <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/mrpt_utils.irp.f#L10>`_
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Dressing matrix in N_det basis
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`second_order_pt_new_2h2p <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/mrpt_utils.irp.f#L11>`_
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Dressing matrix in N_det basis
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`second_order_pt_new_2p <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/mrpt_utils.irp.f#L8>`_
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Dressing matrix in N_det basis
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`set_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_323#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/MRPT_Utils/sort.irp.f_template_388#L33>`_
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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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`set_zero_extra_diag <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/LinearAlgebra.irp.f#L637>`_
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Undocumented
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`sort <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_270#L2>`_
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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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`sorted_dnumber <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_238#L441>`_
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Returns the number of sorted elements
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`sorted_i2number <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_238#L1137>`_
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Returns the number of sorted elements
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`sorted_i8number <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_238#L905>`_
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Returns the number of sorted elements
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`sorted_inumber <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_238#L673>`_
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Returns the number of sorted elements
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`sorted_number <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/sort.irp.f_template_238#L209>`_
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Returns the number of sorted elements
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`start_progress <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/progress.irp.f#L1>`_
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Starts the progress bar
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`stop_progress <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/progress.irp.f#L19>`_
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Stop the progress bar
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`svd <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/LinearAlgebra.irp.f#L1>`_
|
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Compute A = U.D.Vt
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.br
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LDx : leftmost dimension of x
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.br
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Dimsneion of A is m x n
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.br
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`theta_angular_integration_lebedev <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/angular_integration.irp.f#L40>`_
|
|
Theta phi values together with the weights values for the angular integration :
|
|
integral [dphi,dtheta] f(x,y,z) = 4 * pi * sum (1<i<n_points_integration_angular_lebedev) f(xi,yi,zi)
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|
Note that theta and phi are in DEGREES !!
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`three_anhil <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/energies_cas.irp.f#L444>`_
|
|
Undocumented
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`three_creat <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/energies_cas.irp.f#L383>`_
|
|
Undocumented
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`transpose <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/transpose.irp.f#L2>`_
|
|
Transpose input matrix A into output matrix B
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`two_anhil <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/energies_cas.irp.f#L156>`_
|
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Undocumented
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`two_anhil_one_creat <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/energies_cas.irp.f#L260>`_
|
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Undocumented
|
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`two_creat <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/energies_cas.irp.f#L106>`_
|
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Undocumented
|
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|
`two_creat_one_anhil <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/energies_cas.irp.f#L322>`_
|
|
Undocumented
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`u0_h_dyall_u0 <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/excitations_cas.irp.f#L392>`_
|
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Undocumented
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`u0_h_dyall_u0_no_exchange <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/excitations_cas.irp.f#L678>`_
|
|
Undocumented
|
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`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/util.irp.f#L304>`_
|
|
Compute <u|u>
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`u_dot_v <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/util.irp.f#L290>`_
|
|
Compute <u|v>
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`wall_time <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/util.irp.f#L259>`_
|
|
The equivalent of cpu_time, but for the wall time.
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`weights_angular_integration_lebedev <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/angular_integration.irp.f#L42>`_
|
|
Theta phi values together with the weights values for the angular integration :
|
|
integral [dphi,dtheta] f(x,y,z) = 4 * pi * sum (1<i<n_points_integration_angular_lebedev) f(xi,yi,zi)
|
|
Note that theta and phi are in DEGREES !!
|
|
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|
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`write_git_log <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRPT_Utils/util.irp.f#L234>`_
|
|
Write the last git commit in file iunit.
|
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