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https://github.com/LCPQ/quantum_package
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Accelerated Davidson with connection map
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@ -5,6 +5,9 @@ program cisd
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print *, 'HF = ', HF_energy
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print *, 'HF = ', HF_energy
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print *, 'N_states = ', N_states
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print *, 'N_states = ', N_states
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call H_apply_cisd
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call H_apply_cisd
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! do i=1,N_det
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! print '(100(X,O32))', det_connections(:,i)
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! enddo
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print *, 'N_det = ', N_det
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print *, 'N_det = ', N_det
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do i = 1,N_states
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do i = 1,N_states
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print *, 'energy = ',CI_energy(i)
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print *, 'energy = ',CI_energy(i)
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@ -51,9 +51,10 @@ Documentation
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.. NEEDED_MODULES file.
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.. NEEDED_MODULES file.
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`copy_h_apply_buffer_to_wf <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L113>`_
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`copy_h_apply_buffer_to_wf <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L113>`_
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Undocumented
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Copies the H_apply buffer to psi_coef. You need to touch psi_det, psi_coef and N_det
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after calling this function.
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`fill_h_apply_buffer_no_selection <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L197>`_
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`fill_h_apply_buffer_no_selection <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L199>`_
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Fill the H_apply buffer with determiants for CISD
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Fill the H_apply buffer with determiants for CISD
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`h_apply_buffer_allocated <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L14>`_
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`h_apply_buffer_allocated <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L14>`_
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@ -69,18 +70,18 @@ Documentation
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`connected_to_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L1>`_
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`connected_to_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L1>`_
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Undocumented
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Undocumented
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`det_is_not_or_may_be_in_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L196>`_
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`det_is_not_or_may_be_in_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L188>`_
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If true, det is not in ref
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If true, det is not in ref
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If false, det may be in ref
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If false, det may be in ref
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`key_pattern_not_in_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L229>`_
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`key_pattern_not_in_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L222>`_
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Min and max values of the integers of the keys of the reference
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Min and max values of the integers of the keys of the reference
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`davidson_converged <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L375>`_
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`davidson_converged <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L383>`_
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True if the Davidson algorithm is converged
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True if the Davidson algorithm is converged
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`davidson_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L365>`_
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`davidson_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L373>`_
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Can be : [ energy | residual | both ]
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Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
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`davidson_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L18>`_
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`davidson_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L18>`_
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Davidson diagonalization.
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Davidson diagonalization.
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@ -126,24 +127,41 @@ Documentation
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`davidson_sze_max <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L9>`_
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`davidson_sze_max <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L9>`_
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Max number of Davidson sizes
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Max number of Davidson sizes
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`davidson_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L366>`_
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`davidson_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L374>`_
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Can be : [ energy | residual | both ]
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Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
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`n_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L11>`_
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`n_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L20>`_
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Number of determinants in the wave function
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Number of determinants in the wave function
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`n_det_reference <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L75>`_
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Number of determinants in the reference wave function
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`n_states <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L3>`_
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`n_states <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L3>`_
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Number of states to consider
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Number of states to consider
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`psi_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L28>`_
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`psi_average_norm_contrib <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L84>`_
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The wave function. Initialized with Hartree-Fock
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Contribution of determinants to the state-averaged density
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`psi_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L27>`_
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`psi_average_norm_contrib_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L105>`_
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The wave function. Initialized with Hartree-Fock
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Wave function sorted by determinants (state-averaged)
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`psi_det_size <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L19>`_
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`psi_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L47>`_
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The wave function. Initialized with Hartree-Fock if the EZFIO file
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is empty
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`psi_coef_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L104>`_
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Wave function sorted by determinants (state-averaged)
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`psi_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L46>`_
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The wave function. Initialized with Hartree-Fock if the EZFIO file
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is empty
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`psi_det_size <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L38>`_
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Size of the psi_det/psi_coef arrays
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Size of the psi_det/psi_coef arrays
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`psi_det_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L103>`_
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Wave function sorted by determinants (state-averaged)
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`double_exc_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants_bitmasks.irp.f#L40>`_
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`double_exc_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/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(:,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(:,2,i) is the bitmask for particles of excitation 1
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@ -162,6 +180,22 @@ Documentation
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single_exc_bitmask(:,2,i) is the bitmask for particles
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single_exc_bitmask(:,2,i) is the bitmask for particles
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for a given couple of hole/particle excitations i.
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for a given couple of hole/particle excitations i.
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`ci_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L36>`_
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Eigenvectors/values of the CI matrix
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`ci_electronic_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L35>`_
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Eigenvectors/values of the CI matrix
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`ci_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L18>`_
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N_states lowest eigenvalues of the CI matrix
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`diag_algorithm <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L1>`_
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Diagonalization algorithm (Davidson or Lapack)
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`diagonalize_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L73>`_
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Replace the coefficients of the CI states by the coefficients of the
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eigenstates of the CI matrix
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`filter_connected <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/filter_connected.irp.f#L2>`_
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`filter_connected <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/filter_connected.irp.f#L2>`_
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Filters out the determinants that are not connected by H
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Filters out the determinants that are not connected by H
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.br
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.br
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@ -173,7 +207,9 @@ Documentation
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.br
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.br
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idx(0) is the number of determinants that interact with key1
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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/Dets/filter_connected.irp.f#L94>`_
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`filter_connected_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/filter_connected.irp.f#L95>`_
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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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returns the array idx which contains the index of the
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.br
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.br
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determinants in the array key1 that interact
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determinants in the array key1 that interact
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@ -182,7 +218,16 @@ Documentation
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.br
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.br
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idx(0) is the number of determinants that interact with key1
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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/Dets/filter_connected.irp.f#L193>`_
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`filter_connected_i_h_psi0 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/filter_connected.irp.f#L211>`_
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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/Dets/filter_connected.irp.f#L310>`_
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standard filter_connected_i_H_psi but returns in addition
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standard filter_connected_i_H_psi but returns in addition
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.br
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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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the array of the index of the non connected determinants to key1
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41
src/Dets/connections.irp.f
Normal file
41
src/Dets/connections.irp.f
Normal file
@ -0,0 +1,41 @@
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use bitmasks
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BEGIN_PROVIDER [ integer, N_con_int ]
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implicit none
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BEGIN_DOC
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! Number of integers to represent the connections between determinants
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END_DOC
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N_con_int = 1 + ishft(N_det-1,-13)
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END_PROVIDER
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BEGIN_PROVIDER [ integer*8, det_connections, (N_con_int,N_det) ]
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implicit none
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BEGIN_DOC
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!
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END_DOC
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integer :: i,j
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integer :: degree
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integer :: j_int, j_k, j_l
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!$OMP PARALLEL DEFAULT (NONE) &
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!$OMP SHARED(N_det, N_con_int, psi_det,N_int, det_connections) &
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!$OMP PRIVATE(i,j_int,j_k,j_l,j,degree)
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!$OMP DO SCHEDULE(guided)
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do i=1,N_det
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do j_int=1,N_con_int
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det_connections(j_int,i) = 0_8
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j_k = ishft(j_int-1,13)
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do j_l = j_k,min(j_k+8191,N_det), 128
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do j = j_l+1,min(j_l+128,i)
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call get_excitation_degree(psi_det(1,1,i),psi_det(1,1,j),degree,N_int)
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if (degree < 3) then
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det_connections(j_int,i) = ibset( det_connections(j_int,i), iand(63,ishft(j_l,-7)) )
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exit
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endif
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enddo
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enddo
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enddo
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enddo
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!$OMP ENDDO
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!$OMP ENDPARALLEL
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END_PROVIDER
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@ -114,6 +114,8 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iun
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double precision :: to_print(2,N_st)
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double precision :: to_print(2,N_st)
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double precision :: cpu, wall
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double precision :: cpu, wall
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PROVIDE N_con_int det_connections
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call write_time(iunit)
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call write_time(iunit)
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call wall_time(wall)
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call wall_time(wall)
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call cpu_time(cpu)
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call cpu_time(cpu)
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@ -91,6 +91,123 @@ subroutine filter_connected(key1,key2,Nint,sze,idx)
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idx(0) = l-1
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idx(0) = l-1
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end
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end
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subroutine filter_connected_davidson(key1,key2,Nint,sze,idx)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Filters out the determinants that are not connected by H
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!
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! returns the array idx which contains the index of the
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!
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! determinants in the array key1 that interact
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!
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! via the H operator with key2.
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!
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! idx(0) is the number of determinants that interact with key1
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END_DOC
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integer, intent(in) :: Nint, sze
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integer(bit_kind), intent(in) :: key1(Nint,2,sze)
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integer(bit_kind), intent(in) :: key2(Nint,2)
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integer, intent(out) :: idx(0:sze)
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integer :: i,j,l
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integer :: degree_x2
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integer :: j_int, j_start
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integer*8 :: itmp
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PROVIDE N_con_int det_connections
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ASSERT (Nint > 0)
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ASSERT (sze >= 0)
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l=1
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if (Nint==1) then
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i = idx(0)
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do j_int=1,N_con_int
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itmp = det_connections(j_int,i)
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do while (itmp /= 0_8)
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j_start = ishft(j_int-1,13) + ishft(trailz(itmp),7)
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do j = j_start+1, min(j_start+128,i-1)
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degree_x2 = popcnt(xor( key1(1,1,j), key2(1,1))) + &
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popcnt(xor( key1(1,2,j), key2(1,2)))
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if (degree_x2 < 5) then
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idx(l) = j
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l = l+1
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endif
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enddo
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itmp = iand(itmp-1_8,itmp)
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enddo
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enddo
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! l=1
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! !DIR$ LOOP COUNT (1000)
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! do i=1,sze
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! degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
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! popcnt(xor( key1(2,1,i), key2(2,1)))
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! if (degree_x2 < 5) then
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! if (idx(l) /= i) then
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! print *, l, idx(l), i
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! endif
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! idx(l) = i
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! l = l+1
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! endif
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! enddo
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else if (Nint==2) then
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!DIR$ LOOP COUNT (1000)
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do i=1,sze
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degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
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popcnt(xor( key1(2,1,i), key2(2,1))) + &
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popcnt(xor( key1(1,2,i), key2(1,2))) + &
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popcnt(xor( key1(2,2,i), key2(2,2)))
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if (degree_x2 < 5) then
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||||||
|
idx(l) = i
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||||||
|
l = l+1
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||||||
|
endif
|
||||||
|
enddo
|
||||||
|
|
||||||
|
else if (Nint==3) then
|
||||||
|
|
||||||
|
!DIR$ LOOP COUNT (1000)
|
||||||
|
do i=1,sze
|
||||||
|
degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
|
||||||
|
popcnt(xor( key1(1,2,i), key2(1,2))) + &
|
||||||
|
popcnt(xor( key1(2,1,i), key2(2,1))) + &
|
||||||
|
popcnt(xor( key1(2,2,i), key2(2,2))) + &
|
||||||
|
popcnt(xor( key1(3,1,i), key2(3,1))) + &
|
||||||
|
popcnt(xor( key1(3,2,i), key2(3,2)))
|
||||||
|
if (degree_x2 < 5) then
|
||||||
|
idx(l) = i
|
||||||
|
l = l+1
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
|
||||||
|
else
|
||||||
|
|
||||||
|
!DIR$ LOOP COUNT (1000)
|
||||||
|
do i=1,sze
|
||||||
|
degree_x2 = 0
|
||||||
|
!DEC$ LOOP COUNT MIN(4)
|
||||||
|
do j=1,Nint
|
||||||
|
degree_x2 = degree_x2+ popcnt(xor( key1(j,1,i), key2(j,1))) +&
|
||||||
|
popcnt(xor( key1(j,2,i), key2(j,2)))
|
||||||
|
if (degree_x2 > 4) then
|
||||||
|
exit
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
if (degree_x2 <= 5) then
|
||||||
|
idx(l) = i
|
||||||
|
l = l+1
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
|
||||||
|
endif
|
||||||
|
idx(0) = l-1
|
||||||
|
end
|
||||||
|
|
||||||
subroutine filter_connected_i_H_psi0(key1,key2,Nint,sze,idx)
|
subroutine filter_connected_i_H_psi0(key1,key2,Nint,sze,idx)
|
||||||
use bitmasks
|
use bitmasks
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
|
@ -864,7 +864,8 @@ subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,Nint)
|
|||||||
Vt = 0.d0
|
Vt = 0.d0
|
||||||
!$OMP DO SCHEDULE(guided)
|
!$OMP DO SCHEDULE(guided)
|
||||||
do i=1,n
|
do i=1,n
|
||||||
call filter_connected(keys_tmp,keys_tmp(1,1,i),Nint,i-1,idx)
|
idx(0) = i
|
||||||
|
call filter_connected_davidson(keys_tmp,keys_tmp(1,1,i),Nint,i-1,idx)
|
||||||
do jj=1,idx(0)
|
do jj=1,idx(0)
|
||||||
j = idx(jj)
|
j = idx(jj)
|
||||||
call i_H_j(keys_tmp(1,1,j),keys_tmp(1,1,i),Nint,hij)
|
call i_H_j(keys_tmp(1,1,j),keys_tmp(1,1,i),Nint,hij)
|
||||||
|
@ -1 +1 @@
|
|||||||
AOs Bitmask Electrons Ezfio_files MOs Nuclei Output Utils Hartree_Fock BiInts MonoInts MOGuess Dets DensityMatrix CISD Perturbation SingleRefMethod CISD_selected Selectors_full MP2 Generators_full Full_CI
|
AOs Bitmask Electrons Ezfio_files MOs Nuclei Output Utils Hartree_Fock BiInts MonoInts MOGuess Dets DensityMatrix CISD Perturbation SingleRefMethod CISD_selected Selectors_full MP2 Generators_full Full_CI TestFock
|
||||||
|
31
src/TestFock/README.rst
Normal file
31
src/TestFock/README.rst
Normal file
@ -0,0 +1,31 @@
|
|||||||
|
===============
|
||||||
|
TestFock Module
|
||||||
|
===============
|
||||||
|
|
||||||
|
* This is a test
|
||||||
|
Documentation
|
||||||
|
=============
|
||||||
|
|
||||||
|
.. Do not edit this section. It was auto-generated from the
|
||||||
|
.. NEEDED_MODULES file.
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
Needed Modules
|
||||||
|
==============
|
||||||
|
|
||||||
|
.. Do not edit this section. It was auto-generated from the
|
||||||
|
.. NEEDED_MODULES file.
|
||||||
|
|
||||||
|
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
|
||||||
|
* `BiInts <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts>`_
|
||||||
|
* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
|
||||||
|
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
|
||||||
|
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
||||||
|
* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
|
||||||
|
* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
|
||||||
|
* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
|
||||||
|
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
|
||||||
|
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
|
||||||
|
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
||||||
|
|
Loading…
Reference in New Issue
Block a user