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169 lines
5.9 KiB
ReStructuredText
169 lines
5.9 KiB
ReStructuredText
===========
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MRCC Module
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===========
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Multi-Reference Coupled Cluster.
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Needed Modules
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==============
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.. Do not edit this section. It was auto-generated from the
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.. by the `update_README.py` script.
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.. image:: tree_dependency.png
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* `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_
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* `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_
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* `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full>`_
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* `Psiref_Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils>`_
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Documentation
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=============
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.. Do not edit this section. It was auto-generated from the
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.. by the `update_README.py` script.
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`apply_excitation_operator <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_dress.irp.f#L132>`_
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Undocumented
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`ci_eigenvectors_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_utils.irp.f#L84>`_
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Eigenvectors/values of the CI matrix
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`ci_eigenvectors_s2_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_utils.irp.f#L85>`_
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Eigenvectors/values of the CI matrix
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`ci_electronic_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_utils.irp.f#L83>`_
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Eigenvectors/values of the CI matrix
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`ci_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_utils.irp.f#L150>`_
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N_states lowest eigenvalues of the dressed CI matrix
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`davidson_diag_hjj_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/davidson.irp.f#L56>`_
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Davidson diagonalization with specific diagonal elements of the H matrix
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.br
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H_jj : specific diagonal H matrix elements to diagonalize de Davidson
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.br
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dets_in : bitmasks corresponding to determinants
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.br
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u_in : guess coefficients on the various states. Overwritten
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on exit
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.br
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dim_in : leftmost dimension of u_in
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.br
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sze : Number of determinants
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.br
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N_st : Number of eigenstates
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.br
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iunit : Unit for the I/O
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.br
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Initial guess vectors are not necessarily orthonormal
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`davidson_diag_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/davidson.irp.f#L1>`_
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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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`delta_ii <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_utils.irp.f#L45>`_
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Dressing matrix in N_det basis
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`delta_ij <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_utils.irp.f#L44>`_
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Dressing matrix in N_det basis
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`diagonalize_ci_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_utils.irp.f#L165>`_
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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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`get_excitation_operators_for_one_ref <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_amplitudes.irp.f#L1>`_
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This subroutine provides all the amplitudes and excitation operators
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that one needs to go from the reference to the non reference wave function
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you enter with det_ref that is a reference determinant
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.br
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N_connect_ref is the number of determinants belonging to psi_non_ref
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that are connected to det_ref.
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.br
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amplitudes_phase_less(i) = amplitude phase less t_{I->i} = <I|H|i> * lambda_mrcc(i) * phase(I->i)
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.br
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excitation_operators(:,i) represents the holes and particles that
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link the ith connected determinant to det_ref
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if ::
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excitation_operators(5,i) = 2 :: double excitation alpha
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excitation_operators(5,i) = -2 :: double excitation beta
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!! excitation_operators(1,i) :: hole 1
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!! excitation_operators(2,i) :: particle 1
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!! excitation_operators(3,i) :: hole 2
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!! excitation_operators(4,i) :: particle 2
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else if ::
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excitation_operators(5,i) = 1 :: single excitation alpha
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!! excitation_operators(1,i) :: hole 1
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!! excitation_operators(2,i) :: particle 1
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else if ::
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excitation_operators(5,i) = -1 :: single excitation beta
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!! excitation_operators(3,i) :: hole 1
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!! excitation_operators(4,i) :: particle 1
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else if ::
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!! excitation_operators(5,i) = 0 :: double excitation alpha/beta
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!! excitation_operators(1,i) :: hole 1 alpha
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!! excitation_operators(2,i) :: particle 1 alpha
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!! excitation_operators(3,i) :: hole 2 beta
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!! excitation_operators(4,i) :: particle 2 beta
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`h_matrix_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_utils.irp.f#L58>`_
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Dressed H with Delta_ij
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`h_u_0_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/davidson.irp.f#L360>`_
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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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`lambda_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_utils.irp.f#L1>`_
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cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
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`lambda_pert <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_utils.irp.f#L2>`_
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cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
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`mrcc_dress <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_dress.irp.f#L1>`_
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Undocumented
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`mrcc_iterations <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_general.irp.f#L7>`_
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Undocumented
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`run_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_general.irp.f#L1>`_
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Undocumented
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`set_generators_bitmasks_as_holes_and_particles <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_general.irp.f#L39>`_
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Undocumented
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