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933 lines
37 KiB
ReStructuredText
933 lines
37 KiB
ReStructuredText
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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* `Integrals_Monoelec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Monoelec>`_
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* `Integrals_Bielec <http://github.com/LCPQ/quantum_package/tree/master/src/Integrals_Bielec>`_
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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_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1398>`_
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Needed for diag_H_mat_elem
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`abs_psi_coef_max <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L452>`_
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Max and min values of the coefficients
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`abs_psi_coef_min <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L453>`_
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Max and min values of the coefficients
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`ac_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1444>`_
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Needed for diag_H_mat_elem
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`apply_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/excitations_utils.irp.f#L1>`_
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Undocumented
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`bi_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ref_bitmask.irp.f#L5>`_
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Energy of the reference bitmask used in Slater rules
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`bitstring_to_list_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L352>`_
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Gives the inidices(+1) of the bits set to 1 in the bit string
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For alpha/beta determinants
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`bitstring_to_list_ab_old <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L390>`_
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Gives the inidices(+1) of the bits set to 1 in the bit string
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For alpha/beta determinants
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`build_fock_tmp <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/Fock_diag.irp.f#L1>`_
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Build the diagonal of the Fock matrix corresponding to a generator
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determinant. F_00 is <i|H|i> = E0.
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`ci_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI.irp.f#L37>`_
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Eigenvectors/values of the CI matrix
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`ci_eigenvectors_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_mono.irp.f#L2>`_
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Eigenvectors/values of the CI matrix
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`ci_eigenvectors_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI.irp.f#L38>`_
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Eigenvectors/values of the CI matrix
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`ci_eigenvectors_s2_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_mono.irp.f#L3>`_
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Eigenvectors/values of the CI matrix
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`ci_electronic_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI.irp.f#L36>`_
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Eigenvectors/values of the CI matrix
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`ci_electronic_energy_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_mono.irp.f#L1>`_
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Eigenvectors/values of the CI matrix
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`ci_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI.irp.f#L18>`_
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N_states lowest eigenvalues of the CI matrix
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`ci_sc2_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L27>`_
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Eigenvectors/values of the CI matrix
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`ci_sc2_electronic_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L26>`_
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Eigenvectors/values of the CI matrix
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`ci_sc2_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L1>`_
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N_states_diag lowest eigenvalues of the CI matrix
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`cisd <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/truncate_wf.irp.f#L1>`_
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Undocumented
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`cisd_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/SC2.irp.f#L1>`_
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CISD+SC2 method :: take off all the disconnected terms of a CISD (selected or not)
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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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Initial guess vectors are not necessarily orthonormal
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`connected_to_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L192>`_
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Undocumented
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`connected_to_ref_by_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L290>`_
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Undocumented
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`copy_h_apply_buffer_to_wf <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L112>`_
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Copies the H_apply buffer to psi_coef.
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After calling this subroutine, N_det, psi_det and psi_coef need to be touched
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`create_minilist <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L840>`_
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Undocumented
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`create_minilist_find_previous <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L887>`_
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Undocumented
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`create_wf_of_psi_bilinear_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L445>`_
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Generate a wave function containing all possible products
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of alpha and beta determinants
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`davidson_converged <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L604>`_
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True if the Davidson algorithm is converged
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`davidson_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L596>`_
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Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
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`davidson_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L18>`_
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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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`davidson_diag_hjj <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L288>`_
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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_iter_max <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L1>`_
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Max number of Davidson iterations
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`davidson_sze_max <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L9>`_
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Max number of Davidson sizes
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`decode_exc <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L76>`_
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Decodes the exc arrays returned by get_excitation.
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h1,h2 : Holes
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p1,p2 : Particles
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s1,s2 : Spins (1:alpha, 2:beta)
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degree : Degree of excitation
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`det_alpha_norm <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L353>`_
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Norm of the alpha and beta spin determinants in the wave function:
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.br
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||Da||_i \sum_j C_{ij}**2
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`det_beta_norm <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L354>`_
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Norm of the alpha and beta spin determinants in the wave function:
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.br
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||Da||_i \sum_j C_{ij}**2
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`det_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L138>`_
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det_coef
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`det_inf <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L69>`_
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Undocumented
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`det_occ <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L248>`_
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det_occ
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`det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L1>`_
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Return an integer*8 corresponding to a determinant index for searching
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`det_to_occ_pattern <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/occ_pattern.irp.f#L2>`_
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Transform a determinant to an occupation pattern
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`diag_algorithm <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI.irp.f#L1>`_
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Diagonalization algorithm (Davidson or Lapack)
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`diag_h_mat_elem <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1336>`_
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Computes <i|H|i>
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`diag_h_mat_elem_fock <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1267>`_
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Computes <i|H|i> when i is at most a double excitation from
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a reference.
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`diagonalize_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI.irp.f#L105>`_
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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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`diagonalize_ci_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_mono.irp.f#L73>`_
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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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`diagonalize_ci_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L45>`_
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Replace the coefficients of the CI states_diag by the coefficients of the
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eigenstates of the CI matrix
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`do_mono_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/create_excitations.irp.f#L1>`_
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Apply the mono excitation operator : a^{dager}_(i_particle) a_(i_hole) of spin = ispin
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on key_in
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ispin = 1 == alpha
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ispin = 2 == beta
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i_ok = 1 == the excitation is possible
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i_ok = -1 == the excitation is not possible
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`double_exc_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants_bitmasks.irp.f#L40>`_
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double_exc_bitmask(:,1,i) is the bitmask for holes of excitation 1
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double_exc_bitmask(:,2,i) is the bitmask for particles of excitation 1
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double_exc_bitmask(:,3,i) is the bitmask for holes of excitation 2
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double_exc_bitmask(:,4,i) is the bitmask for particles of excitation 2
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for a given couple of hole/particle excitations i.
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`expected_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L48>`_
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Expected value of S2 : S*(S+1)
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`fill_h_apply_buffer_no_selection <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L266>`_
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Fill the H_apply buffer with determiants for CISD
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`filter_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L424>`_
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Returns a determinant with only the 3 highest electrons
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`filter_connected <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L2>`_
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Filters out the determinants that are not connected by H
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.br
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returns the array idx which contains the index of the
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.br
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determinants in the array key1 that interact
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.br
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via the H operator with key2.
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.br
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idx(0) is the number of determinants that interact with key1
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`filter_connected_i_h_psi0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L101>`_
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returns the array idx which contains the index of the
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.br
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determinants in the array key1 that interact
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.br
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via the H operator with key2.
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.br
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idx(0) is the number of determinants that interact with key1
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`filter_connected_i_h_psi0_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L197>`_
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standard filter_connected_i_H_psi but returns in addition
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.br
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the array of the index of the non connected determinants to key1
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.br
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in order to know what double excitation can be repeated on key1
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.br
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idx_repeat(0) is the number of determinants that can be used
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.br
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to repeat the excitations
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`first_guess <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/guess_lowest_state.irp.f#L1>`_
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Select all the determinants with the lowest energy as a starting point.
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`generate_all_alpha_beta_det_products <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L503>`_
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Create a wave function from all possible alpha x beta determinants
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`get_double_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L142>`_
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Returns the two excitation operators between two doubly excited determinants and the phase
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`get_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L30>`_
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Returns the excitation operators between two determinants and the phase
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`get_excitation_degree <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1>`_
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Returns the excitation degree between two determinants
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`get_excitation_degree_vector <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1172>`_
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Applies get_excitation_degree to an array of determinants
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`get_index_in_psi_det_alpha_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L141>`_
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Returns the index of the determinant in the ``psi_det_alpha_unique`` array
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`get_index_in_psi_det_beta_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L223>`_
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Returns the index of the determinant in the ``psi_det_beta_unique`` array
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`get_index_in_psi_det_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L50>`_
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Returns the index of the determinant in the ``psi_det_sorted_bit`` array
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`get_mono_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L275>`_
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Returns the excitation operator between two singly excited determinants and the phase
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`get_occ_from_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1490>`_
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Returns a list of occupation numbers from a bitstring
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`get_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L1>`_
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Returns <S^2>
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`get_s2_u0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L109>`_
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Undocumented
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`get_s2_u0_old <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L82>`_
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Undocumented
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`h_apply_buffer_allocated <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L15>`_
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Buffer of determinants/coefficients/perturbative energy for H_apply.
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Uninitialized. Filled by H_apply subroutines.
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`h_apply_buffer_lock <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L16>`_
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Buffer of determinants/coefficients/perturbative energy for H_apply.
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Uninitialized. Filled by H_apply subroutines.
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`h_matrix_all_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/utils.irp.f#L1>`_
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H matrix on the basis of the slater determinants defined by psi_det
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`h_matrix_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L115>`_
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Undocumented
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`h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1506>`_
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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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`i_h_j <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L430>`_
|
|
Returns <i|H|j> where i and j are determinants
|
|
|
|
|
|
`i_h_j_phase_out <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L566>`_
|
|
Returns <i|H|j> where i and j are determinants
|
|
|
|
|
|
`i_h_j_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L702>`_
|
|
Returns <i|H|j> where i and j are determinants
|
|
|
|
|
|
`i_h_psi <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L940>`_
|
|
Computes <i|H|Psi> = \sum_J c_J <i|H|J>.
|
|
.br
|
|
Uses filter_connected_i_H_psi0 to get all the |J> to which |i>
|
|
is connected.
|
|
The i_H_psi_minilist is much faster but requires to build the
|
|
minilists
|
|
|
|
|
|
`i_h_psi_minilist <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L982>`_
|
|
Computes <i|H|Psi> = \sum_J c_J <i|H|J>.
|
|
.br
|
|
Uses filter_connected_i_H_psi0 to get all the |J> to which |i>
|
|
is connected. The |J> are searched in short pre-computed lists.
|
|
|
|
|
|
`i_h_psi_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1069>`_
|
|
<key|H|psi> for the various Nstate
|
|
.br
|
|
returns in addition
|
|
.br
|
|
the array of the index of the non connected determinants to key1
|
|
.br
|
|
in order to know what double excitation can be repeated on key1
|
|
.br
|
|
idx_repeat(0) is the number of determinants that can be used
|
|
.br
|
|
to repeat the excitations
|
|
|
|
|
|
`i_h_psi_sc2_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1116>`_
|
|
<key|H|psi> for the various Nstate
|
|
.br
|
|
returns in addition
|
|
.br
|
|
the array of the index of the non connected determinants to key1
|
|
.br
|
|
in order to know what double excitation can be repeated on key1
|
|
.br
|
|
idx_repeat(0) is the number of determinants that can be used
|
|
.br
|
|
to repeat the excitations
|
|
|
|
|
|
`i_h_psi_sec_ord <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1022>`_
|
|
<key|H|psi> for the various Nstates
|
|
|
|
|
|
`idx_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L5>`_
|
|
CAS wave function, defined from the application of the CAS bitmask on the
|
|
determinants. idx_cas gives the indice of the CAS determinant in psi_det.
|
|
|
|
|
|
`idx_non_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L65>`_
|
|
Set of determinants which are not part of the CAS, defined from the application
|
|
of the CAS bitmask on the determinants.
|
|
idx_non_cas gives the indice of the determinant in psi_det.
|
|
|
|
|
|
`int_of_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L389>`_
|
|
Returns an integer*8 as :
|
|
.br
|
|
|_<--- 21 bits ---><--- 21 bits ---><--- 21 bits --->|
|
|
.br
|
|
|0<--- i1 ---><--- i2 ---><--- i3 --->|
|
|
.br
|
|
It encodes the value of the indices of the 3 highest MOs
|
|
in descending order
|
|
.br
|
|
|
|
|
|
`is_connected_to <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L158>`_
|
|
Undocumented
|
|
|
|
|
|
`is_in_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L36>`_
|
|
True if the determinant ``det`` is in the wave function
|
|
|
|
|
|
`kinetic_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ref_bitmask.irp.f#L3>`_
|
|
Energy of the reference bitmask used in Slater rules
|
|
|
|
|
|
`make_s2_eigenfunction <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/occ_pattern.irp.f#L251>`_
|
|
Undocumented
|
|
|
|
|
|
`max_degree_exc <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L33>`_
|
|
Maximum degree of excitation in the wf
|
|
|
|
|
|
`mono_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ref_bitmask.irp.f#L2>`_
|
|
Energy of the reference bitmask used in Slater rules
|
|
|
|
|
|
`n_det <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L3>`_
|
|
Number of determinants in the wave function
|
|
|
|
|
|
`n_det_alpha_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f_template_136#L4>`_
|
|
Unique alpha determinants
|
|
|
|
|
|
`n_det_beta_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f_template_136#L80>`_
|
|
Unique beta determinants
|
|
|
|
|
|
`n_det_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L6>`_
|
|
CAS wave function, defined from the application of the CAS bitmask on the
|
|
determinants. idx_cas gives the indice of the CAS determinant in psi_det.
|
|
|
|
|
|
`n_det_max <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L50>`_
|
|
Max number of determinants in the wave function
|
|
|
|
|
|
`n_det_max_jacobi <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L94>`_
|
|
Maximum number of determinants diagonalized by Jacobi
|
|
|
|
|
|
`n_det_max_property <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L314>`_
|
|
Max number of determinants in the wave function when you select for a given property
|
|
|
|
|
|
`n_det_non_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L66>`_
|
|
Set of determinants which are not part of the CAS, defined from the application
|
|
of the CAS bitmask on the determinants.
|
|
idx_non_cas gives the indice of the determinant in psi_det.
|
|
|
|
|
|
`n_double_exc_bitmasks <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants_bitmasks.irp.f#L31>`_
|
|
Number of double excitation bitmasks
|
|
|
|
|
|
`n_occ_pattern <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/occ_pattern.irp.f#L143>`_
|
|
array of the occ_pattern present in the wf
|
|
psi_occ_pattern(:,1,j) = jth occ_pattern of the wave function : represent all the single occupation
|
|
psi_occ_pattern(:,2,j) = jth occ_pattern of the wave function : represent all the double occupation
|
|
|
|
|
|
`n_single_exc_bitmasks <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants_bitmasks.irp.f#L8>`_
|
|
Number of single excitation bitmasks
|
|
|
|
|
|
`n_states <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L72>`_
|
|
Number of states to consider
|
|
|
|
|
|
`n_states_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/options.irp.f#L1>`_
|
|
Number of states to consider for the diagonalization
|
|
|
|
|
|
`nucl_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ref_bitmask.irp.f#L4>`_
|
|
Energy of the reference bitmask used in Slater rules
|
|
|
|
|
|
`occ_pattern_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L18>`_
|
|
Return an integer*8 corresponding to a determinant index for searching
|
|
|
|
|
|
`occ_pattern_to_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/occ_pattern.irp.f#L42>`_
|
|
Generate all possible determinants for a give occ_pattern
|
|
|
|
|
|
`occ_pattern_to_dets_size <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/occ_pattern.irp.f#L20>`_
|
|
Number of possible determinants for a given occ_pattern
|
|
|
|
|
|
`one_body_dm_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L162>`_
|
|
One-body density matrix
|
|
|
|
|
|
`one_body_dm_mo_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L1>`_
|
|
Alpha and beta one-body density matrix for each state
|
|
|
|
|
|
`one_body_dm_mo_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L2>`_
|
|
Alpha and beta one-body density matrix for each state
|
|
|
|
|
|
`one_body_single_double_dm_mo_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L79>`_
|
|
Alpha and beta one-body density matrix for each state
|
|
|
|
|
|
`one_body_single_double_dm_mo_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L80>`_
|
|
Alpha and beta one-body density matrix for each state
|
|
|
|
|
|
`one_body_spin_density_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L170>`_
|
|
rho(alpha) - rho(beta)
|
|
|
|
|
|
`only_single_double_dm <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L182>`_
|
|
If true, The One body DM is calculated with ignoring the Double<->Doubles extra diag elements
|
|
|
|
|
|
`psi_average_norm_contrib <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L274>`_
|
|
Contribution of determinants to the state-averaged density
|
|
|
|
|
|
`psi_average_norm_contrib_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L304>`_
|
|
Wave function sorted by determinants contribution to the norm (state-averaged)
|
|
|
|
|
|
`psi_bilinear_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L428>`_
|
|
Coefficient matrix if the wave function is expressed in a bilinear form :
|
|
D_a^t C D_b
|
|
|
|
|
|
`psi_bilinear_matrix_columns <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L390>`_
|
|
Sparse coefficient matrix if the wave function is expressed in a bilinear form :
|
|
D_a^t C D_b
|
|
|
|
|
|
`psi_bilinear_matrix_rows <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L389>`_
|
|
Sparse coefficient matrix if the wave function is expressed in a bilinear form :
|
|
D_a^t C D_b
|
|
|
|
|
|
`psi_bilinear_matrix_values <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L388>`_
|
|
Sparse coefficient matrix if the wave function is expressed in a bilinear form :
|
|
D_a^t C D_b
|
|
|
|
|
|
`psi_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L3>`_
|
|
CAS wave function, defined from the application of the CAS bitmask on the
|
|
determinants. idx_cas gives the indice of the CAS determinant in psi_det.
|
|
|
|
|
|
`psi_cas_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L4>`_
|
|
CAS wave function, defined from the application of the CAS bitmask on the
|
|
determinants. idx_cas gives the indice of the CAS determinant in psi_det.
|
|
|
|
|
|
`psi_cas_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L50>`_
|
|
CAS determinants sorted to accelerate the search of a random determinant in the wave
|
|
function.
|
|
|
|
|
|
`psi_cas_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L146>`_
|
|
Undocumented
|
|
|
|
|
|
`psi_cas_energy_diagonalized <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L128>`_
|
|
Undocumented
|
|
|
|
|
|
`psi_cas_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L49>`_
|
|
CAS determinants sorted to accelerate the search of a random determinant in the wave
|
|
function.
|
|
|
|
|
|
`psi_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L228>`_
|
|
The wave function coefficients. Initialized with Hartree-Fock if the EZFIO file
|
|
is empty
|
|
|
|
|
|
`psi_coef_cas_diagonalized <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L127>`_
|
|
Undocumented
|
|
|
|
|
|
`psi_coef_max <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L450>`_
|
|
Max and min values of the coefficients
|
|
|
|
|
|
`psi_coef_min <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L451>`_
|
|
Max and min values of the coefficients
|
|
|
|
|
|
`psi_coef_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L303>`_
|
|
Wave function sorted by determinants contribution to the norm (state-averaged)
|
|
|
|
|
|
`psi_coef_sorted_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L469>`_
|
|
Determinants on which we apply <i|H|j>.
|
|
They are sorted by the 3 highest electrons in the alpha part,
|
|
then by the 3 highest electrons in the beta part to accelerate
|
|
the research of connected determinants.
|
|
|
|
|
|
`psi_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L334>`_
|
|
Determinants on which we apply <i|H|psi> for perturbation.
|
|
They are sorted by determinants interpreted as integers. Useful
|
|
to accelerate the search of a random determinant in the wave
|
|
function.
|
|
|
|
|
|
`psi_det <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L66>`_
|
|
The wave function determinants. Initialized with Hartree-Fock if the EZFIO file
|
|
is empty
|
|
|
|
|
|
`psi_det_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L27>`_
|
|
List of alpha determinants of psi_det
|
|
|
|
|
|
`psi_det_alpha_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f_template_136#L3>`_
|
|
Unique alpha determinants
|
|
|
|
|
|
`psi_det_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L41>`_
|
|
List of beta determinants of psi_det
|
|
|
|
|
|
`psi_det_beta_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f_template_136#L79>`_
|
|
Unique beta determinants
|
|
|
|
|
|
`psi_det_size <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L48>`_
|
|
Size of the psi_det/psi_coef arrays
|
|
|
|
|
|
`psi_det_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L302>`_
|
|
Wave function sorted by determinants contribution to the norm (state-averaged)
|
|
|
|
|
|
`psi_det_sorted_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L468>`_
|
|
Determinants on which we apply <i|H|j>.
|
|
They are sorted by the 3 highest electrons in the alpha part,
|
|
then by the 3 highest electrons in the beta part to accelerate
|
|
the research of connected determinants.
|
|
|
|
|
|
`psi_det_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L333>`_
|
|
Determinants on which we apply <i|H|psi> for perturbation.
|
|
They are sorted by determinants interpreted as integers. Useful
|
|
to accelerate the search of a random determinant in the wave
|
|
function.
|
|
|
|
|
|
`psi_det_sorted_next_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L470>`_
|
|
Determinants on which we apply <i|H|j>.
|
|
They are sorted by the 3 highest electrons in the alpha part,
|
|
then by the 3 highest electrons in the beta part to accelerate
|
|
the research of connected determinants.
|
|
|
|
|
|
`psi_non_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L63>`_
|
|
Set of determinants which are not part of the CAS, defined from the application
|
|
of the CAS bitmask on the determinants.
|
|
idx_non_cas gives the indice of the determinant in psi_det.
|
|
|
|
|
|
`psi_non_cas_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L64>`_
|
|
Set of determinants which are not part of the CAS, defined from the application
|
|
of the CAS bitmask on the determinants.
|
|
idx_non_cas gives the indice of the determinant in psi_det.
|
|
|
|
|
|
`psi_non_cas_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L103>`_
|
|
CAS determinants sorted to accelerate the search of a random determinant in the wave
|
|
function.
|
|
|
|
|
|
`psi_non_cas_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L102>`_
|
|
CAS determinants sorted to accelerate the search of a random determinant in the wave
|
|
function.
|
|
|
|
|
|
`psi_occ_pattern <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/occ_pattern.irp.f#L142>`_
|
|
array of the occ_pattern present in the wf
|
|
psi_occ_pattern(:,1,j) = jth occ_pattern of the wave function : represent all the single occupation
|
|
psi_occ_pattern(:,2,j) = jth occ_pattern of the wave function : represent all the double occupation
|
|
|
|
|
|
`put_gess <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/guess_triplet.irp.f#L1>`_
|
|
Undocumented
|
|
|
|
|
|
`read_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L599>`_
|
|
Reads the determinants from the EZFIO file
|
|
|
|
|
|
`read_wf <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L116>`_
|
|
If true, read the wave function from the EZFIO file
|
|
|
|
|
|
`rec_occ_pattern_to_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/occ_pattern.irp.f#L102>`_
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Undocumented
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`ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ref_bitmask.irp.f#L1>`_
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Energy of the reference bitmask used in Slater rules
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`remove_duplicates_in_psi_det <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L198>`_
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Removes duplicate determinants in the wave function.
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`resize_h_apply_buffer <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L57>`_
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Resizes the H_apply buffer of proc iproc. The buffer lock should
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be set before calling this function.
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`s2_eig <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L270>`_
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Force the wave function to be an eigenfunction of S^2
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`s2_values <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L67>`_
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array of the averaged values of the S^2 operator on the various states
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`s_z <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L36>`_
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z component of the Spin
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`s_z2_sz <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L37>`_
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z component of the Spin
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`save_natorb <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/save_natorb.irp.f#L1>`_
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Undocumented
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`save_natural_mos <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L194>`_
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Save natural orbitals, obtained by diagonalization of the one-body density matrix in the MO basis
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`save_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L646>`_
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Save the wave function into the EZFIO file
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`save_wavefunction_general <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L665>`_
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Save the wave function into the EZFIO file
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`save_wavefunction_specified <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L753>`_
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Save the wave function into the EZFIO file
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`save_wavefunction_unsorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L656>`_
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Save the wave function into the EZFIO file
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`set_bit_to_integer <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/create_excitations.irp.f#L38>`_
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Undocumented
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`set_natural_mos <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L178>`_
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Set natural orbitals, obtained by diagonalization of the one-body density matrix in the MO basis
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`single_exc_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants_bitmasks.irp.f#L17>`_
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single_exc_bitmask(:,1,i) is the bitmask for holes
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single_exc_bitmask(:,2,i) is the bitmask for particles
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for a given couple of hole/particle excitations i.
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`sort_dets_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L234>`_
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Uncodumented : TODO
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`sort_dets_ab_v <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L164>`_
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Uncodumented : TODO
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`sort_dets_ba_v <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L135>`_
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Uncodumented : TODO
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`sort_dets_by_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L490>`_
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Determinants on which we apply <i|H|j>.
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They are sorted by the 3 highest electrons in the alpha part,
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then by the 3 highest electrons in the beta part to accelerate
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the research of connected determinants.
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`sort_dets_by_det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L347>`_
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Determinants are sorted are sorted according to their det_search_key.
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Useful to accelerate the search of a random determinant in the wave
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function.
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`spin_det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L9>`_
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Return an integer*8 corresponding to a determinant index for searching
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`state_average_weight <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L205>`_
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Weights in the state-average calculation of the density matrix
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`tamiser <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L91>`_
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Uncodumented : TODO
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`target_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L160>`_
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Energy that should be obtained when truncating the wave function (optional)
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`threshold_convergence_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L18>`_
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|
convergence of the correlation energy of SC2 iterations
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`threshold_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L204>`_
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Thresholds of Davidson's algorithm
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`threshold_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L292>`_
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Thresholds on generators (fraction of the norm)
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`threshold_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L6>`_
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Thresholds on selectors (fraction of the norm)
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`write_spindeterminants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L305>`_
|
|
Undocumented
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