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149 lines
4.9 KiB
ReStructuredText
149 lines
4.9 KiB
ReStructuredText
===========
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MRCC Module
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===========
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Needed Modules
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==============
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.. Do not edit this section. It was auto-generated 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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`ci_eigenvectors_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_utils.irp.f#L76>`_
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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/mrcc_utils.irp.f#L77>`_
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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/mrcc_utils.irp.f#L75>`_
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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/mrcc_utils.irp.f#L142>`_
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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/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/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/mrcc_utils.irp.f#L39>`_
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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/mrcc_utils.irp.f#L38>`_
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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/mrcc_utils.irp.f#L157>`_
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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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`find_triples_and_quadruples <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_dress.irp.f#L206>`_
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Undocumented
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`h_apply_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/H_apply.irp.f_shell_27#L416>`_
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Calls H_apply on the HF determinant and selects all connected single and double
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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`h_apply_mrcc_diexc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/H_apply.irp.f_shell_27#L1>`_
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Generate all double excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_mrcc_monoexc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/H_apply.irp.f_shell_27#L268>`_
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Generate all single excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_matrix_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_utils.irp.f#L50>`_
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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/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/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/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/mrcc_dress.irp.f#L15>`_
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Undocumented
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`mrcc_dress_simple <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_dress.irp.f#L160>`_
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Undocumented
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`psi_ref_lock <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_dress.irp.f#L3>`_
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Locks on ref determinants to fill delta_ij
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`run_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils/mrcc_general.irp.f#L1>`_
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Undocumented
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