1614 lines
66 KiB
ReStructuredText
1614 lines
66 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#L1931>`_
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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#L372>`_
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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#L373>`_
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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#L1977>`_
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Needed for diag_H_mat_elem
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`add_values_to_two_body_dm_map <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/two_body_dm_map.irp.f#L96>`_
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Adds values to the map of two_body_dm according to some bitmask
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`apply_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L653>`_
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Undocumented
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`apply_hole <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L831>`_
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Undocumented
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`apply_holes <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L781>`_
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Undocumented
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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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`apply_particle <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L809>`_
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Undocumented
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`apply_particles <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L752>`_
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Undocumented
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`au0_h_au0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/mo_energy_expval.irp.f#L78>`_
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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#L403>`_
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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#L440>`_
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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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`clear_bit_to_integer <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/create_excitations.irp.f#L118>`_
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Undocumented
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`compute_diag_two_body_dm_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/two_body_dm_map.irp.f#L611>`_
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Undocumented
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`compute_diag_two_body_dm_ab_act <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/two_body_dm_map.irp.f#L563>`_
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Undocumented
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`compute_diag_two_body_dm_ab_core <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/two_body_dm_map.irp.f#L541>`_
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Undocumented
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`compute_diag_two_body_dm_ab_core_act <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/two_body_dm_map.irp.f#L583>`_
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Undocumented
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`compute_extra_diag_two_body_dm_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/two_body_dm_map.irp.f#L467>`_
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compute the extra diagonal contribution to the alpha/bet two body density at r1, r2
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`compute_extra_diag_two_body_dm_ab_act <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/two_body_dm_map.irp.f#L477>`_
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compute the extra diagonal contribution to the two body density at r1, r2
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involving ONLY THE ACTIVE PART, which means that the four index of the excitations
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involved in the two body density matrix are ACTIVE
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`compute_extra_diag_two_body_dm_ab_core_act <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/two_body_dm_map.irp.f#L507>`_
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compute the extra diagonal contribution to the two body density at r1, r2
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involving ONLY THE ACTIVE PART, which means that the four index of the excitations
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involved in the two body density matrix are ACTIVE
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`connected_to_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L245>`_
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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#L345>`_
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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#L113>`_
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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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`copy_psi_bilinear_to_psi <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L827>`_
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Overwrites psi_det and psi_coef with the wf in bilinear order
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`create_microlist <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L229>`_
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Undocumented
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`create_minilist <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L872>`_
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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#L934>`_
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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#L616>`_
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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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`decode_exc <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L105>`_
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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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`decode_exc_spin <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L2402>`_
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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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`decode_exc_spin_new <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L2529>`_
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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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`det_alpha_norm <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L351>`_
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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#L352>`_
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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#L210>`_
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det_coef
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`det_occ <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L347>`_
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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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`detcmp <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L629>`_
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Undocumented
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`deteq <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L612>`_
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Undocumented
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`diag_algorithm <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L3>`_
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Diagonalization algorithm (Davidson or Lapack)
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`diag_and_save <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_restart_and_save_two_states.irp.f#L1>`_
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Undocumented
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`diag_h_mat_elem <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1869>`_
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Computes <i|H|i>
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`diag_h_mat_elem_au0_h_au0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/mo_energy_expval.irp.f#L112>`_
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Computes <i|H|i> for any determinant i. Used for wave functions with an additional electron.
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`diag_h_mat_elem_fock <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1800>`_
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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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`diag_s_mat_elem <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L1>`_
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Returns <i|S^2|i>
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`diagonalize_s2_betweenstates <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L330>`_
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You enter with nstates vectors in u_0 that may be coupled by S^2
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The subroutine diagonalize the S^2 operator in the basis of these states.
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The vectors that you obtain in output are no more coupled by S^2,
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which does not necessary mean that they are eigenfunction of S^2.
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n,nmax,nstates = number of determinants, physical dimension of the arrays and number of states
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keys_tmp = array of integer(bit_kind) that represents the determinants
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psi_coefs(i,j) = coeff of the ith determinant in the jth state
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VECTORS ARE SUPPOSED TO BE ORTHONORMAL IN INPUT
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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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`do_spin_flip <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/create_excitations.irp.f#L40>`_
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flip the spin ispin in the orbital i_flip
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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 flip is possible
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i_ok = -1 == the flip 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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`doubly_occ_empty_in_couple <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/useful_for_ovb.irp.f#L44>`_
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n_couples is the number of couples of orbitals to be checked
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couples(i,1) = first orbital of the ith couple
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couples(i,2) = second orbital of the ith couple
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returns the array couples_out
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couples_out(i) = .True. if det_in contains
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an orbital empty in the ith couple AND
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an orbital doubly occupied in the ith couple
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`doubly_occ_empty_in_couple_and_no_hund_elsewhere <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/useful_for_ovb.irp.f#L138>`_
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n_couples is the number of couples of orbitals to be checked
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couples(i,1) = first orbital of the ith couple
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couples(i,2) = second orbital of the ith couple
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returns the array couples_out
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couples_out(i) = .True. if det_in contains
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an orbital empty in the ith couple AND
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an orbital doubly occupied in the ith couple
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`expected_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L77>`_
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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#L275>`_
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Fill the H_apply buffer with determiants for CISD
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`filter_connected <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L100>`_
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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#L333>`_
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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#L427>`_
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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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`filter_not_connected <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L2>`_
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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 DO NOT 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 DO NOT interact with key1
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`flip_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L295>`_
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Undocumented
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`fock_operator_closed_shell_ref_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/mono_excitations.irp.f#L22>`_
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Undocumented
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`generate_all_alpha_beta_det_products <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L684>`_
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Create a wave function from all possible alpha x beta determinants
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`get_all_spin_doubles <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L793>`_
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.br
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Returns the indices of all the double excitations in the list of
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unique alpha determinants.
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.br
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`get_all_spin_doubles_1 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L994>`_
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.br
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Returns the indices of all the double excitations in the list of
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unique alpha determinants.
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.br
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`get_all_spin_doubles_2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f_template_1191#L111>`_
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.br
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Returns the indices of all the double excitations in the list of
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unique alpha determinants.
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.br
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`get_all_spin_doubles_3 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f_template_1191#L271>`_
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.br
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Returns the indices of all the double excitations in the list of
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unique alpha determinants.
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.br
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`get_all_spin_doubles_4 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f_template_1191#L431>`_
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.br
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Returns the indices of all the double excitations in the list of
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unique alpha determinants.
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.br
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`get_all_spin_doubles_n_int <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f_template_1191#L591>`_
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.br
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Returns the indices of all the double excitations in the list of
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unique alpha determinants.
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.br
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`get_all_spin_singles <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L761>`_
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.br
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Returns the indices of all the single excitations in the list of
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unique alpha determinants.
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.br
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`get_all_spin_singles_1 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L963>`_
|
|
.br
|
|
Returns the indices of all the single excitations in the list of
|
|
unique alpha determinants.
|
|
.br
|
|
|
|
|
|
`get_all_spin_singles_2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f_template_1191#L61>`_
|
|
.br
|
|
Returns the indices of all the single excitations in the list of
|
|
unique alpha determinants.
|
|
.br
|
|
|
|
|
|
`get_all_spin_singles_3 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f_template_1191#L221>`_
|
|
.br
|
|
Returns the indices of all the single excitations in the list of
|
|
unique alpha determinants.
|
|
.br
|
|
|
|
|
|
`get_all_spin_singles_4 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f_template_1191#L381>`_
|
|
.br
|
|
Returns the indices of all the single excitations in the list of
|
|
unique alpha determinants.
|
|
.br
|
|
|
|
|
|
`get_all_spin_singles_and_doubles <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L726>`_
|
|
.br
|
|
Returns the indices of all the single and double excitations in the list of
|
|
unique alpha determinants.
|
|
.br
|
|
/!\ : The buffer is transposed !
|
|
.br
|
|
|
|
|
|
`get_all_spin_singles_and_doubles_1 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L920>`_
|
|
.br
|
|
Returns the indices of all the single and double excitations in the list of
|
|
unique alpha determinants.
|
|
.br
|
|
/!\ : The buffer is transposed !
|
|
.br
|
|
|
|
|
|
`get_all_spin_singles_and_doubles_2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f_template_1191#L3>`_
|
|
.br
|
|
Returns the indices of all the single and double excitations in the list of
|
|
unique alpha determinants.
|
|
.br
|
|
/!\ : The buffer is transposed !
|
|
.br
|
|
|
|
|
|
`get_all_spin_singles_and_doubles_3 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f_template_1191#L163>`_
|
|
.br
|
|
Returns the indices of all the single and double excitations in the list of
|
|
unique alpha determinants.
|
|
.br
|
|
/!\ : The buffer is transposed !
|
|
.br
|
|
|
|
|
|
`get_all_spin_singles_and_doubles_4 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f_template_1191#L323>`_
|
|
.br
|
|
Returns the indices of all the single and double excitations in the list of
|
|
unique alpha determinants.
|
|
.br
|
|
/!\ : The buffer is transposed !
|
|
.br
|
|
|
|
|
|
`get_all_spin_singles_and_doubles_n_int <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f_template_1191#L483>`_
|
|
.br
|
|
Returns the indices of all the single and double excitations in the list of
|
|
unique alpha determinants.
|
|
.br
|
|
/!\ : The buffer is transposed !
|
|
.br
|
|
|
|
|
|
`get_all_spin_singles_n_int <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f_template_1191#L541>`_
|
|
.br
|
|
Returns the indices of all the single excitations in the list of
|
|
unique alpha determinants.
|
|
.br
|
|
|
|
|
|
`get_double_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L171>`_
|
|
Returns the two excitation operators between two doubly excited determinants and the phase
|
|
|
|
|
|
`get_double_excitation_phase <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L2147>`_
|
|
Undocumented
|
|
|
|
|
|
`get_double_excitation_phase_new <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L2041>`_
|
|
Undocumented
|
|
|
|
|
|
`get_double_excitation_spin <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L2783>`_
|
|
Returns the two excitation operators between two doubly excited spin-determinants
|
|
and the phase
|
|
|
|
|
|
`get_double_excitation_spin_new <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L2560>`_
|
|
Returns the two excitation operators between two doubly excited spin-determinants
|
|
and the phase
|
|
|
|
|
|
`get_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L59>`_
|
|
Returns the excitation operators between two determinants and the phase
|
|
|
|
|
|
`get_excitation_degree <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1>`_
|
|
Returns the excitation degree between two determinants
|
|
|
|
|
|
`get_excitation_degree_spin <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L2305>`_
|
|
Returns the excitation degree between two determinants
|
|
|
|
|
|
`get_excitation_degree_spin_new <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L2432>`_
|
|
Returns the excitation degree between two determinants
|
|
|
|
|
|
`get_excitation_degree_vector <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1710>`_
|
|
Applies get_excitation_degree to an array of determinants
|
|
|
|
|
|
`get_excitation_degree_vector_double_alpha_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1428>`_
|
|
Applies get_excitation_degree to an array of determinants and return only the mono excitations
|
|
and the connections through exchange integrals
|
|
|
|
|
|
`get_excitation_degree_vector_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1278>`_
|
|
Applies get_excitation_degree to an array of determinants and return only the mono excitations
|
|
|
|
|
|
`get_excitation_degree_vector_mono_or_exchange <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1370>`_
|
|
Applies get_excitation_degree to an array of determinants and return only the mono excitations
|
|
and the connections through exchange integrals
|
|
|
|
|
|
`get_excitation_degree_vector_mono_or_exchange_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1538>`_
|
|
Applies get_excitation_degree to an array of determinants and return only the mono excitations
|
|
and the connections through exchange integrals
|
|
|
|
|
|
`get_excitation_spin <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L2359>`_
|
|
Returns the excitation operators between two determinants and the phase
|
|
|
|
|
|
`get_excitation_spin_new <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L2486>`_
|
|
Returns the excitation operators between two determinants and the phase
|
|
|
|
|
|
`get_get_two_body_dm_ab_map_elements <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/two_body_dm_map.irp.f#L54>`_
|
|
Returns multiple elements of the \rho_{ijkl}^{\alpha \beta }, all
|
|
i for j,k,l fixed.
|
|
|
|
|
|
`get_index_in_psi_det_alpha_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L141>`_
|
|
Returns the index of the determinant in the ``psi_det_alpha_unique`` array
|
|
|
|
|
|
`get_index_in_psi_det_beta_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L222>`_
|
|
Returns the index of the determinant in the ``psi_det_beta_unique`` array
|
|
|
|
|
|
`get_index_in_psi_det_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L50>`_
|
|
Returns the index of the determinant in the ``psi_det_sorted_bit`` array
|
|
|
|
|
|
`get_mono_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L315>`_
|
|
Returns the excitation operator between two singly excited determinants and the phase
|
|
|
|
|
|
`get_mono_excitation_from_fock <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/mono_excitations.irp.f#L97>`_
|
|
Undocumented
|
|
|
|
|
|
`get_mono_excitation_spin <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L2913>`_
|
|
Returns the excitation operator between two singly excited determinants and the phase
|
|
|
|
|
|
`get_mono_excitation_spin_new <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L2699>`_
|
|
Returns the excitation operator between two singly excited determinants and the phase
|
|
|
|
|
|
`get_occ_from_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L2024>`_
|
|
Returns a list of occupation numbers from a bitstring
|
|
|
|
|
|
`get_phase <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L2244>`_
|
|
Returns the phase between key1 and key2
|
|
|
|
|
|
`get_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L32>`_
|
|
Returns <S^2>
|
|
|
|
|
|
`get_two_body_dm_ab_map_element <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/two_body_dm_map.irp.f#L33>`_
|
|
Returns one value of the wo body density matrix \rho_{ijkl}^{\alpha \beta} defined as :
|
|
\rho_{ijkl}^{\alpha \beta } = <\Psi|a^{\dagger}_{i\alpha} a^{\dagger}_{j\beta} a_{k\beta} a_{l\alpha}|\Psi>
|
|
|
|
|
|
`get_uj_s2_ui <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L281>`_
|
|
returns the matrix elements of S^2 "s2(i,j)" between the "nstates" states
|
|
psi_coefs_tmp(:,i) and psi_coefs_tmp(:,j)
|
|
|
|
|
|
`getmobiles <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L199>`_
|
|
Undocumented
|
|
|
|
|
|
`give_index_of_doubly_occ_in_active_space <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/useful_for_ovb.irp.f#L100>`_
|
|
Undocumented
|
|
|
|
|
|
`h_apply_buffer_allocated <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L15>`_
|
|
Buffer of determinants/coefficients/perturbative energy for H_apply.
|
|
Uninitialized. Filled by H_apply subroutines.
|
|
|
|
|
|
`h_apply_buffer_lock <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L16>`_
|
|
Buffer of determinants/coefficients/perturbative energy for H_apply.
|
|
Uninitialized. Filled by H_apply subroutines.
|
|
|
|
|
|
`h_matrix_all_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/utils.irp.f#L1>`_
|
|
H matrix on the basis of the slater determinants defined by psi_det
|
|
|
|
|
|
`h_matrix_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L115>`_
|
|
Undocumented
|
|
|
|
|
|
`h_u_0_stored <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L2259>`_
|
|
Computes v_0 = H|u_0>
|
|
.br
|
|
n : number of determinants
|
|
.br
|
|
uses the big_matrix_stored array
|
|
|
|
|
|
`i_h_j <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L478>`_
|
|
Returns <i|H|j> where i and j are determinants
|
|
|
|
|
|
`i_h_j_double_alpha_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L3037>`_
|
|
Returns <i|H|j> where i and j are determinants differing by an opposite-spin double excitation
|
|
|
|
|
|
`i_h_j_double_spin <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L3008>`_
|
|
Returns <i|H|j> where i and j are determinants differing by a same-spin double excitation
|
|
|
|
|
|
`i_h_j_mono_spin <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L2989>`_
|
|
Returns <i|H|j> where i and j are determinants differing by a single excitation
|
|
|
|
|
|
`i_h_j_phase_out <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L574>`_
|
|
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#L710>`_
|
|
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#L1010>`_
|
|
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#L1068>`_
|
|
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#L1175>`_
|
|
<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#L1223>`_
|
|
<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#L1126>`_
|
|
<key|H|psi> for the various Nstates
|
|
|
|
|
|
`i_s2_psi_minilist <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L449>`_
|
|
Computes <i|S2|Psi> = \sum_J c_J <i|S2|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.
|
|
|
|
|
|
`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.
|
|
|
|
|
|
`insert_into_two_body_dm_ab_map <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/two_body_dm_map.irp.f#L18>`_
|
|
Create new entry into two_body_dm_ab_map, or accumulate in an existing entry
|
|
|
|
|
|
`insert_into_two_body_dm_big_array <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/two_body_dm_map.irp.f#L451>`_
|
|
Undocumented
|
|
|
|
|
|
`is_connected_to <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L157>`_
|
|
Undocumented
|
|
|
|
|
|
`is_connected_to_by_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L212>`_
|
|
Undocumented
|
|
|
|
|
|
`is_generable_cassd <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/connected_to_ref.irp.f#L191>`_
|
|
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
|
|
|
|
|
|
`is_spin_flip_possible <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/create_excitations.irp.f#L76>`_
|
|
returns .True. if the spin-flip of spin ispin in the orbital i_flip is possible
|
|
on key_in
|
|
|
|
|
|
`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#L60>`_
|
|
Maximum degree of excitation in the wf
|
|
|
|
|
|
`mo_energy_expval <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/mo_energy_expval.irp.f#L1>`_
|
|
Third index is spin.
|
|
Fourth index is 1:creation, 2:annihilation
|
|
|
|
|
|
`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_closed_shell <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/useful_for_ovb.irp.f#L14>`_
|
|
Undocumented
|
|
|
|
|
|
`n_closed_shell_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/useful_for_ovb.irp.f#L26>`_
|
|
Undocumented
|
|
|
|
|
|
`n_det <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L20>`_
|
|
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#L74>`_
|
|
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#L142>`_
|
|
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#L450>`_
|
|
Max number of determinants in the wave function when you select for a given property
|
|
|
|
|
|
`n_det_max_stored <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L40>`_
|
|
Maximum number of determinants for which the full h matrix is stored. be careful, the memory requested scales as 10*n_det_max_stored**2. for instance, 90000 determinants represent a matrix of size 60 Gb.
|
|
|
|
|
|
`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#L141>`_
|
|
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 occupations
|
|
psi_occ_pattern(:,2,j) = jth occ_pattern of the wave function : represent all the double occupations
|
|
|
|
|
|
`n_open_shell <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/useful_for_ovb.irp.f#L2>`_
|
|
Undocumented
|
|
|
|
|
|
`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#L108>`_
|
|
Number of states to consider
|
|
|
|
|
|
`neutral_no_hund_in_couple <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/useful_for_ovb.irp.f#L223>`_
|
|
n_couples is the number of couples of orbitals to be checked
|
|
couples(i,1) = first orbital of the ith couple
|
|
couples(i,2) = second orbital of the ith couple
|
|
returns the array couples_out
|
|
couples_out(i) = .True. if det_in contains
|
|
an orbital empty in the ith couple AND
|
|
an orbital doubly occupied in the ith couple
|
|
|
|
|
|
`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#L43>`_
|
|
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_ao_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L405>`_
|
|
one body density matrix on the AO basis : rho_AO(alpha) , rho_AO(beta)
|
|
|
|
|
|
`one_body_dm_ao_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L406>`_
|
|
one body density matrix on the AO basis : rho_AO(alpha) , rho_AO(beta)
|
|
|
|
|
|
`one_body_dm_dagger_mo_spin_index <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L68>`_
|
|
Undocumented
|
|
|
|
|
|
`one_body_dm_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L325>`_
|
|
One-body density matrix
|
|
|
|
|
|
`one_body_dm_mo_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L95>`_
|
|
Alpha and beta one-body density matrix for each state
|
|
|
|
|
|
`one_body_dm_mo_alpha_average <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_alpha_old <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L433>`_
|
|
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#L96>`_
|
|
Alpha and beta one-body density matrix for each state
|
|
|
|
|
|
`one_body_dm_mo_beta_average <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_dm_mo_beta_old <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L434>`_
|
|
Alpha and beta one-body density matrix for each state
|
|
|
|
|
|
`one_body_dm_mo_diff <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L18>`_
|
|
Difference of the one-body density matrix with respect to the ground state
|
|
|
|
|
|
`one_body_dm_mo_spin_index <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L44>`_
|
|
Undocumented
|
|
|
|
|
|
`one_body_single_double_dm_mo_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L242>`_
|
|
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#L243>`_
|
|
Alpha and beta one-body density matrix for each state
|
|
|
|
|
|
`one_body_spin_density_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L381>`_
|
|
one body spin density matrix on the AO basis : rho_AO(alpha) - rho_AO(beta)
|
|
|
|
|
|
`one_body_spin_density_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L333>`_
|
|
rho(alpha) - rho(beta)
|
|
|
|
|
|
`only_single_double_dm <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L279>`_
|
|
If true, The One body DM is calculated with ignoring the Double<->Doubles extra diag elements
|
|
|
|
|
|
`print_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/print_bitmask.irp.f#L1>`_
|
|
Undocumented
|
|
|
|
|
|
`printwf <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/print_wf.irp.f#L1>`_
|
|
Undocumented
|
|
|
|
|
|
`psi_average_norm_contrib <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L228>`_
|
|
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#L260>`_
|
|
Wave function sorted by determinants contribution to the norm (state-averaged)
|
|
.br
|
|
psi_det_sorted_order(i) -> k : index in psi_det
|
|
|
|
|
|
`psi_bilinear_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L599>`_
|
|
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#L389>`_
|
|
Sparse coefficient matrix if the wave function is expressed in a bilinear form :
|
|
D_a^t C D_b
|
|
.br
|
|
Rows are alpha determinants and columns are beta.
|
|
.br
|
|
Order refers to psi_det
|
|
|
|
|
|
`psi_bilinear_matrix_columns_loc <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L465>`_
|
|
Sparse coefficient matrix if the wave function is expressed in a bilinear form :
|
|
D_a^t C D_b
|
|
.br
|
|
Rows are alpha determinants and columns are beta.
|
|
.br
|
|
Order refers to psi_det
|
|
|
|
|
|
`psi_bilinear_matrix_order <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
|
|
.br
|
|
Rows are alpha determinants and columns are beta.
|
|
.br
|
|
Order refers to psi_det
|
|
|
|
|
|
`psi_bilinear_matrix_order_reverse <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L448>`_
|
|
Order which allows to go from psi_bilinear_matrix to psi_det
|
|
|
|
|
|
`psi_bilinear_matrix_order_transp_reverse <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L580>`_
|
|
Order which allows to go from psi_bilinear_matrix_order_transp to psi_bilinear_matrix
|
|
|
|
|
|
`psi_bilinear_matrix_rows <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
|
|
.br
|
|
Rows are alpha determinants and columns are beta.
|
|
.br
|
|
Order refers to psi_det
|
|
|
|
|
|
`psi_bilinear_matrix_transp_columns <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L498>`_
|
|
Transpose of psi_bilinear_matrix
|
|
D_b^t C^t D_a
|
|
.br
|
|
Rows are Alpha determinants and columns are beta, but the matrix is stored in row major
|
|
format
|
|
|
|
|
|
`psi_bilinear_matrix_transp_order <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L499>`_
|
|
Transpose of psi_bilinear_matrix
|
|
D_b^t C^t D_a
|
|
.br
|
|
Rows are Alpha determinants and columns are beta, but the matrix is stored in row major
|
|
format
|
|
|
|
|
|
`psi_bilinear_matrix_transp_rows <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L497>`_
|
|
Transpose of psi_bilinear_matrix
|
|
D_b^t C^t D_a
|
|
.br
|
|
Rows are Alpha determinants and columns are beta, but the matrix is stored in row major
|
|
format
|
|
|
|
|
|
`psi_bilinear_matrix_transp_rows_loc <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L557>`_
|
|
Location of the columns in the psi_bilinear_matrix
|
|
|
|
|
|
`psi_bilinear_matrix_transp_values <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L496>`_
|
|
Transpose of psi_bilinear_matrix
|
|
D_b^t C^t D_a
|
|
.br
|
|
Rows are Alpha determinants and columns are beta, but the matrix is stored in row major
|
|
format
|
|
|
|
|
|
`psi_bilinear_matrix_values <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L387>`_
|
|
Sparse coefficient matrix if the wave function is expressed in a bilinear form :
|
|
D_a^t C D_b
|
|
.br
|
|
Rows are alpha determinants and columns are beta.
|
|
.br
|
|
Order refers to psi_det
|
|
|
|
|
|
`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#L171>`_
|
|
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#L370>`_
|
|
Max and min values of the coefficients
|
|
|
|
|
|
`psi_coef_min <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L371>`_
|
|
Max and min values of the coefficients
|
|
|
|
|
|
`psi_coef_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L259>`_
|
|
Wave function sorted by determinants contribution to the norm (state-averaged)
|
|
.br
|
|
psi_det_sorted_order(i) -> k : index in psi_det
|
|
|
|
|
|
`psi_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L314>`_
|
|
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#L104>`_
|
|
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#L75>`_
|
|
Size of the psi_det/psi_coef arrays
|
|
|
|
|
|
`psi_det_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L258>`_
|
|
Wave function sorted by determinants contribution to the norm (state-averaged)
|
|
.br
|
|
psi_det_sorted_order(i) -> k : index in psi_det
|
|
|
|
|
|
`psi_det_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L313>`_
|
|
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_order <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L261>`_
|
|
Wave function sorted by determinants contribution to the norm (state-averaged)
|
|
.br
|
|
psi_det_sorted_order(i) -> k : index in psi_det
|
|
|
|
|
|
`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#L140>`_
|
|
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 occupations
|
|
psi_occ_pattern(:,2,j) = jth occ_pattern of the wave function : represent all the double occupations
|
|
|
|
|
|
`pull_pt2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L378>`_
|
|
Pull PT2 calculation in the collector
|
|
|
|
|
|
`push_pt2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L317>`_
|
|
Push PT2 calculation to the collector
|
|
|
|
|
|
`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#L399>`_
|
|
Reads the determinants from the EZFIO file
|
|
|
|
|
|
`read_wf <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L176>`_
|
|
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#L93>`_
|
|
Undocumented
|
|
|
|
|
|
`ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ref_bitmask.irp.f#L1>`_
|
|
Energy of the reference bitmask used in Slater rules
|
|
|
|
|
|
`ref_closed_shell_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/mono_excitations.irp.f#L2>`_
|
|
Undocumented
|
|
|
|
|
|
`remove_duplicates_in_psi_det <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L199>`_
|
|
Removes duplicate determinants in the wave function.
|
|
|
|
|
|
`resize_h_apply_buffer <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/H_apply.irp.f#L57>`_
|
|
Resizes the H_apply buffer of proc iproc. The buffer lock should
|
|
be set before calling this function.
|
|
|
|
|
|
`s2_eig <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L382>`_
|
|
Force the wave function to be an eigenfunction of S^2
|
|
|
|
|
|
`s2_eig_restart <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/truncate_wf.irp.f#L1>`_
|
|
Undocumented
|
|
|
|
|
|
`s2_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L134>`_
|
|
Computes v_0 = S^2|u_0>
|
|
.br
|
|
n : number of determinants
|
|
.br
|
|
|
|
|
|
`s2_u_0_nstates <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L150>`_
|
|
Computes v_0 = S^2|u_0>
|
|
.br
|
|
n : number of determinants
|
|
.br
|
|
|
|
|
|
`s2_values <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L95>`_
|
|
array of the averaged values of the S^2 operator on the various states
|
|
|
|
|
|
`s_z <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L65>`_
|
|
z component of the Spin
|
|
|
|
|
|
`s_z2_sz <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L66>`_
|
|
z component of the Spin
|
|
|
|
|
|
`save_hf <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/save_HF_determinant.irp.f#L1>`_
|
|
Undocumented
|
|
|
|
|
|
`save_natorb <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/save_natorb.irp.f#L1>`_
|
|
Undocumented
|
|
|
|
|
|
`save_natural_mos <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L353>`_
|
|
Save natural orbitals, obtained by diagonalization of the one-body density matrix in the MO basis
|
|
|
|
|
|
`save_only_singles <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/save_only_singles.irp.f#L1>`_
|
|
Undocumented
|
|
|
|
|
|
`save_ref_determinant <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L442>`_
|
|
Undocumented
|
|
|
|
|
|
`save_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L454>`_
|
|
Save the wave function into the EZFIO file
|
|
|
|
|
|
`save_wavefunction_general <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L477>`_
|
|
Save the wave function into the EZFIO file
|
|
|
|
|
|
`save_wavefunction_specified <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L541>`_
|
|
Save the wave function into the EZFIO file
|
|
|
|
|
|
`save_wavefunction_unsorted <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L466>`_
|
|
Save the wave function into the EZFIO file
|
|
|
|
|
|
`set_bit_to_integer <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/create_excitations.irp.f#L106>`_
|
|
Undocumented
|
|
|
|
|
|
`set_natural_mos <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L341>`_
|
|
Set natural orbitals, obtained by diagonalization of the one-body density matrix in the MO basis
|
|
|
|
|
|
`single_exc_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants_bitmasks.irp.f#L17>`_
|
|
single_exc_bitmask(:,1,i) is the bitmask for holes
|
|
single_exc_bitmask(:,2,i) is the bitmask for particles
|
|
for a given couple of hole/particle excitations i.
|
|
|
|
|
|
`singles_alpha_csc <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L890>`_
|
|
Dimension of the singles_alpha array
|
|
|
|
|
|
`singles_alpha_csc_idx <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L851>`_
|
|
Dimension of the singles_alpha array
|
|
|
|
|
|
`singles_alpha_csc_size <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L852>`_
|
|
Dimension of the singles_alpha array
|
|
|
|
|
|
`singles_alpha_size <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L843>`_
|
|
Dimension of the singles_alpha array
|
|
|
|
|
|
`sort_dets_by_det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L327>`_
|
|
Determinants are sorted are sorted according to their det_search_key.
|
|
Useful to accelerate the search of a random determinant in the wave
|
|
function.
|
|
|
|
|
|
`spin_det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L9>`_
|
|
Return an integer(8) corresponding to a determinant index for searching
|
|
|
|
|
|
`state_average_weight <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/density_matrix.irp.f#L364>`_
|
|
Weights in the state-average calculation of the density matrix
|
|
|
|
|
|
`store_full_h_mat <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L313>`_
|
|
If True, the Davidson diagonalization is performed by storing the full H matrix up to n_det_max_stored. Be careful, it can cost a lot of memory but can also save a lot of CPU time
|
|
|
|
|
|
`target_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L245>`_
|
|
Energy that should be obtained when truncating the wave function (optional)
|
|
|
|
|
|
`threshold_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L416>`_
|
|
Thresholds on generators (fraction of the norm)
|
|
|
|
|
|
`threshold_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L6>`_
|
|
Thresholds on selectors (fraction of the norm)
|
|
|
|
|
|
`two_body_dm_ab_big_array_act <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/two_body_dm_map.irp.f#L326>`_
|
|
two_body_dm_ab_big_array_act = Purely active part of the two body density matrix
|
|
two_body_dm_ab_big_array_act_core takes only into account the single excitation
|
|
within the active space that adds terms in the act <-> core two body dm
|
|
two_body_dm_ab_big_array_act_core(i,j,k) = < a^\dagger_i n_k a_j >
|
|
with i,j in the ACTIVE SPACE
|
|
with k in the CORE SPACE
|
|
.br
|
|
The alpha-beta extra diagonal energy FOR WF DEFINED AS AN APPROXIMATION OF A CAS can be computed thanks to
|
|
sum_{h1,p1,h2,p2} two_body_dm_ab_big_array_act(h1,p1,h2,p2) * (h1p1|h2p2)
|
|
+ sum_{h1,p1,h2,p2} two_body_dm_ab_big_array_core_act(h1,p1,h2,p2) * (h1p1|h2p2)
|
|
|
|
|
|
`two_body_dm_ab_big_array_core_act <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/two_body_dm_map.irp.f#L327>`_
|
|
two_body_dm_ab_big_array_act = Purely active part of the two body density matrix
|
|
two_body_dm_ab_big_array_act_core takes only into account the single excitation
|
|
within the active space that adds terms in the act <-> core two body dm
|
|
two_body_dm_ab_big_array_act_core(i,j,k) = < a^\dagger_i n_k a_j >
|
|
with i,j in the ACTIVE SPACE
|
|
with k in the CORE SPACE
|
|
.br
|
|
The alpha-beta extra diagonal energy FOR WF DEFINED AS AN APPROXIMATION OF A CAS can be computed thanks to
|
|
sum_{h1,p1,h2,p2} two_body_dm_ab_big_array_act(h1,p1,h2,p2) * (h1p1|h2p2)
|
|
+ sum_{h1,p1,h2,p2} two_body_dm_ab_big_array_core_act(h1,p1,h2,p2) * (h1p1|h2p2)
|
|
|
|
|
|
`two_body_dm_ab_diag_act <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/two_body_dm_map.irp.f#L195>`_
|
|
two_body_dm_ab_diag_all(k,m) = <\Psi | n_(k\alpha) n_(m\beta) | \Psi>
|
|
two_body_dm_ab_diag_act(k,m) is restricted to the active orbitals :
|
|
orbital k = list_act(k)
|
|
two_body_dm_ab_diag_inact(k,m) is restricted to the inactive orbitals :
|
|
orbital k = list_inact(k)
|
|
two_body_dm_ab_diag_core(k,m) is restricted to the core orbitals :
|
|
orbital k = list_core(k)
|
|
two_body_dm_ab_diag_core_b_act_a(k,m) represents the core beta <-> active alpha part of the two body dm
|
|
orbital k = list_core(k)
|
|
orbital m = list_act(m)
|
|
two_body_dm_ab_diag_core_a_act_b(k,m) represents the core alpha <-> active beta part of the two body dm
|
|
orbital k = list_core(k)
|
|
orbital m = list_act(m)
|
|
two_body_dm_ab_diag_core_act(k,m) represents the core<->active part of the diagonal two body dm
|
|
when we traced on the spin
|
|
orbital k = list_core(k)
|
|
orbital m = list_act(m)
|
|
|
|
|
|
`two_body_dm_ab_diag_all <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/two_body_dm_map.irp.f#L198>`_
|
|
two_body_dm_ab_diag_all(k,m) = <\Psi | n_(k\alpha) n_(m\beta) | \Psi>
|
|
two_body_dm_ab_diag_act(k,m) is restricted to the active orbitals :
|
|
orbital k = list_act(k)
|
|
two_body_dm_ab_diag_inact(k,m) is restricted to the inactive orbitals :
|
|
orbital k = list_inact(k)
|
|
two_body_dm_ab_diag_core(k,m) is restricted to the core orbitals :
|
|
orbital k = list_core(k)
|
|
two_body_dm_ab_diag_core_b_act_a(k,m) represents the core beta <-> active alpha part of the two body dm
|
|
orbital k = list_core(k)
|
|
orbital m = list_act(m)
|
|
two_body_dm_ab_diag_core_a_act_b(k,m) represents the core alpha <-> active beta part of the two body dm
|
|
orbital k = list_core(k)
|
|
orbital m = list_act(m)
|
|
two_body_dm_ab_diag_core_act(k,m) represents the core<->active part of the diagonal two body dm
|
|
when we traced on the spin
|
|
orbital k = list_core(k)
|
|
orbital m = list_act(m)
|
|
|
|
|
|
`two_body_dm_ab_diag_core <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/two_body_dm_map.irp.f#L197>`_
|
|
two_body_dm_ab_diag_all(k,m) = <\Psi | n_(k\alpha) n_(m\beta) | \Psi>
|
|
two_body_dm_ab_diag_act(k,m) is restricted to the active orbitals :
|
|
orbital k = list_act(k)
|
|
two_body_dm_ab_diag_inact(k,m) is restricted to the inactive orbitals :
|
|
orbital k = list_inact(k)
|
|
two_body_dm_ab_diag_core(k,m) is restricted to the core orbitals :
|
|
orbital k = list_core(k)
|
|
two_body_dm_ab_diag_core_b_act_a(k,m) represents the core beta <-> active alpha part of the two body dm
|
|
orbital k = list_core(k)
|
|
orbital m = list_act(m)
|
|
two_body_dm_ab_diag_core_a_act_b(k,m) represents the core alpha <-> active beta part of the two body dm
|
|
orbital k = list_core(k)
|
|
orbital m = list_act(m)
|
|
two_body_dm_ab_diag_core_act(k,m) represents the core<->active part of the diagonal two body dm
|
|
when we traced on the spin
|
|
orbital k = list_core(k)
|
|
orbital m = list_act(m)
|
|
|
|
|
|
`two_body_dm_ab_diag_inact <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/two_body_dm_map.irp.f#L196>`_
|
|
two_body_dm_ab_diag_all(k,m) = <\Psi | n_(k\alpha) n_(m\beta) | \Psi>
|
|
two_body_dm_ab_diag_act(k,m) is restricted to the active orbitals :
|
|
orbital k = list_act(k)
|
|
two_body_dm_ab_diag_inact(k,m) is restricted to the inactive orbitals :
|
|
orbital k = list_inact(k)
|
|
two_body_dm_ab_diag_core(k,m) is restricted to the core orbitals :
|
|
orbital k = list_core(k)
|
|
two_body_dm_ab_diag_core_b_act_a(k,m) represents the core beta <-> active alpha part of the two body dm
|
|
orbital k = list_core(k)
|
|
orbital m = list_act(m)
|
|
two_body_dm_ab_diag_core_a_act_b(k,m) represents the core alpha <-> active beta part of the two body dm
|
|
orbital k = list_core(k)
|
|
orbital m = list_act(m)
|
|
two_body_dm_ab_diag_core_act(k,m) represents the core<->active part of the diagonal two body dm
|
|
when we traced on the spin
|
|
orbital k = list_core(k)
|
|
orbital m = list_act(m)
|
|
|
|
|
|
`two_body_dm_ab_map <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/two_body_dm_map.irp.f#L4>`_
|
|
Map of the two body density matrix elements for the alpha/beta elements
|
|
|
|
|
|
`two_body_dm_diag_core_a_act_b <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/two_body_dm_map.irp.f#L199>`_
|
|
two_body_dm_ab_diag_all(k,m) = <\Psi | n_(k\alpha) n_(m\beta) | \Psi>
|
|
two_body_dm_ab_diag_act(k,m) is restricted to the active orbitals :
|
|
orbital k = list_act(k)
|
|
two_body_dm_ab_diag_inact(k,m) is restricted to the inactive orbitals :
|
|
orbital k = list_inact(k)
|
|
two_body_dm_ab_diag_core(k,m) is restricted to the core orbitals :
|
|
orbital k = list_core(k)
|
|
two_body_dm_ab_diag_core_b_act_a(k,m) represents the core beta <-> active alpha part of the two body dm
|
|
orbital k = list_core(k)
|
|
orbital m = list_act(m)
|
|
two_body_dm_ab_diag_core_a_act_b(k,m) represents the core alpha <-> active beta part of the two body dm
|
|
orbital k = list_core(k)
|
|
orbital m = list_act(m)
|
|
two_body_dm_ab_diag_core_act(k,m) represents the core<->active part of the diagonal two body dm
|
|
when we traced on the spin
|
|
orbital k = list_core(k)
|
|
orbital m = list_act(m)
|
|
|
|
|
|
`two_body_dm_diag_core_act <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/two_body_dm_map.irp.f#L201>`_
|
|
two_body_dm_ab_diag_all(k,m) = <\Psi | n_(k\alpha) n_(m\beta) | \Psi>
|
|
two_body_dm_ab_diag_act(k,m) is restricted to the active orbitals :
|
|
orbital k = list_act(k)
|
|
two_body_dm_ab_diag_inact(k,m) is restricted to the inactive orbitals :
|
|
orbital k = list_inact(k)
|
|
two_body_dm_ab_diag_core(k,m) is restricted to the core orbitals :
|
|
orbital k = list_core(k)
|
|
two_body_dm_ab_diag_core_b_act_a(k,m) represents the core beta <-> active alpha part of the two body dm
|
|
orbital k = list_core(k)
|
|
orbital m = list_act(m)
|
|
two_body_dm_ab_diag_core_a_act_b(k,m) represents the core alpha <-> active beta part of the two body dm
|
|
orbital k = list_core(k)
|
|
orbital m = list_act(m)
|
|
two_body_dm_ab_diag_core_act(k,m) represents the core<->active part of the diagonal two body dm
|
|
when we traced on the spin
|
|
orbital k = list_core(k)
|
|
orbital m = list_act(m)
|
|
|
|
|
|
`two_body_dm_diag_core_b_act_a <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/two_body_dm_map.irp.f#L200>`_
|
|
two_body_dm_ab_diag_all(k,m) = <\Psi | n_(k\alpha) n_(m\beta) | \Psi>
|
|
two_body_dm_ab_diag_act(k,m) is restricted to the active orbitals :
|
|
orbital k = list_act(k)
|
|
two_body_dm_ab_diag_inact(k,m) is restricted to the inactive orbitals :
|
|
orbital k = list_inact(k)
|
|
two_body_dm_ab_diag_core(k,m) is restricted to the core orbitals :
|
|
orbital k = list_core(k)
|
|
two_body_dm_ab_diag_core_b_act_a(k,m) represents the core beta <-> active alpha part of the two body dm
|
|
orbital k = list_core(k)
|
|
orbital m = list_act(m)
|
|
two_body_dm_ab_diag_core_a_act_b(k,m) represents the core alpha <-> active beta part of the two body dm
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orbital k = list_core(k)
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orbital m = list_act(m)
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two_body_dm_ab_diag_core_act(k,m) represents the core<->active part of the diagonal two body dm
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when we traced on the spin
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orbital k = list_core(k)
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orbital m = list_act(m)
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`two_body_dm_in_map <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/two_body_dm_map.irp.f#L85>`_
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If True, the map of the two body density matrix alpha/beta is provided
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`u_0_h_u_0_stored <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L2278>`_
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Computes e_0 = <u_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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uses the big_matrix_stored array
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`u_0_s2_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/s2.irp.f#L107>`_
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Computes e_0 = <u_0|S2|u_0>/<u_0|u_0>
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.br
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n : number of determinants
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.br
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`wf_of_psi_bilinear_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L1194>`_
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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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`write_spindeterminants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L303>`_
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Undocumented
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`zmq_get_n_det <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/zmq.irp.f_template_137#L126>`_
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Get N_det from the qp_run scheduler
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`zmq_get_n_states <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/zmq.irp.f_template_137#L37>`_
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Get N_states from the qp_run scheduler
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`zmq_get_psi <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/zmq.irp.f#L211>`_
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Get the wave function from the qp_run scheduler
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`zmq_get_psi_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/zmq.irp.f#L312>`_
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Get psi_coef from the qp_run scheduler
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`zmq_get_psi_det <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/zmq.irp.f#L264>`_
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Get psi_det from the qp_run scheduler
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`zmq_get_psi_det_size <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/zmq.irp.f_template_137#L215>`_
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Get psi_det_size from the qp_run scheduler
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`zmq_put_n_det <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/zmq.irp.f_template_137#L92>`_
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Put N_det on the qp_run scheduler
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`zmq_put_n_states <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/zmq.irp.f_template_137#L3>`_
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Put N_states on the qp_run scheduler
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`zmq_put_psi <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/zmq.irp.f#L1>`_
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Put the wave function on the qp_run scheduler
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`zmq_put_psi_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/zmq.irp.f#L173>`_
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Put psi_coef on the qp_run scheduler
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`zmq_put_psi_det <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/zmq.irp.f#L139>`_
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Put psi_det on the qp_run scheduler
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`zmq_put_psi_det_size <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/zmq.irp.f_template_137#L181>`_
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Put psi_det_size on the qp_run scheduler
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