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.. | ||
davidson.irp.f | ||
EZFIO.cfg | ||
mrcc_amplitudes.irp.f | ||
mrcc_dress.irp.f | ||
mrcc_general.irp.f | ||
mrcc_utils.irp.f | ||
NEEDED_CHILDREN_MODULES | ||
README.rst | ||
tree_dependency.png |
=========== MRCC Module =========== Multi-Reference Coupled Cluster. Needed Modules ============== .. Do not edit this section. It was auto-generated from the .. by the `update_README.py` script. .. image:: tree_dependency.png * `Perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation>`_ * `Selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full>`_ * `Generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Generators_full>`_ * `Psiref_Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils>`_ Documentation ============= .. Do not edit this section. It was auto-generated from the .. by the `update_README.py` script. `apply_excitation_operator <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_dress.irp.f#L78>`_ Undocumented `ci_eigenvectors_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_utils.irp.f#L84>`_ Eigenvectors/values of the CI matrix `ci_eigenvectors_s2_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_utils.irp.f#L85>`_ Eigenvectors/values of the CI matrix `ci_electronic_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_utils.irp.f#L83>`_ Eigenvectors/values of the CI matrix `ci_energy_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_utils.irp.f#L150>`_ N_states lowest eigenvalues of the dressed CI matrix `davidson_diag_hjj_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/davidson.irp.f#L56>`_ Davidson diagonalization with specific diagonal elements of the H matrix .br H_jj : specific diagonal H matrix elements to diagonalize de Davidson .br dets_in : bitmasks corresponding to determinants .br u_in : guess coefficients on the various states. Overwritten on exit .br dim_in : leftmost dimension of u_in .br sze : Number of determinants .br N_st : Number of eigenstates .br iunit : Unit for the I/O .br Initial guess vectors are not necessarily orthonormal `davidson_diag_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/davidson.irp.f#L1>`_ Davidson diagonalization. .br dets_in : bitmasks corresponding to determinants .br u_in : guess coefficients on the various states. Overwritten on exit .br dim_in : leftmost dimension of u_in .br sze : Number of determinants .br N_st : Number of eigenstates .br iunit : Unit number for the I/O .br Initial guess vectors are not necessarily orthonormal `delta_ii <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_utils.irp.f#L45>`_ Dressing matrix in N_det basis `delta_ij <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_utils.irp.f#L44>`_ Dressing matrix in N_det basis `diagonalize_ci_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_utils.irp.f#L165>`_ Replace the coefficients of the CI states by the coefficients of the eigenstates of the CI matrix `get_excitation_operators_for_one_ref <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_amplitudes.irp.f#L1>`_ This subroutine provides all the amplitudes and excitation operators that one needs to go from the reference to the non reference wave function you enter with det_ref that is a reference determinant .br N_connect_ref is the number of determinants belonging to psi_non_ref that are connected to det_ref. .br amplitudes_phase_less(i) = amplitude phase less t_{I->i} = <I|H|i> * lambda_mrcc(i) * phase(I->i) .br excitation_operators(:,i) represents the holes and particles that link the ith connected determinant to det_ref if :: excitation_operators(5,i) = 2 :: double excitation alpha excitation_operators(5,i) = -2 :: double excitation beta !! excitation_operators(1,i) :: hole 1 !! excitation_operators(2,i) :: particle 1 !! excitation_operators(3,i) :: hole 2 !! excitation_operators(4,i) :: particle 2 else if :: excitation_operators(5,i) = 1 :: single excitation alpha !! excitation_operators(1,i) :: hole 1 !! excitation_operators(2,i) :: particle 1 else if :: excitation_operators(5,i) = -1 :: single excitation beta !! excitation_operators(3,i) :: hole 1 !! excitation_operators(4,i) :: particle 1 else if :: !! excitation_operators(5,i) = 0 :: double excitation alpha/beta !! excitation_operators(1,i) :: hole 1 alpha !! excitation_operators(2,i) :: particle 1 alpha !! excitation_operators(3,i) :: hole 2 beta !! excitation_operators(4,i) :: particle 2 beta `h_matrix_dressed <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_utils.irp.f#L58>`_ Dressed H with Delta_ij `h_u_0_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/davidson.irp.f#L360>`_ Computes v_0 = H|u_0> .br n : number of determinants .br H_jj : array of <j|H|j> `lambda_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_utils.irp.f#L1>`_ cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m) `lambda_pert <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_utils.irp.f#L2>`_ cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m) `mrcc_dress <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_dress.irp.f#L1>`_ Undocumented `mrcc_iterations <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_general.irp.f#L7>`_ Undocumented `run_mrcc <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_general.irp.f#L1>`_ Undocumented `set_generators_bitmasks_as_holes_and_particles <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_general.irp.f#L39>`_ Undocumented