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@ -50,24 +50,24 @@ Documentation
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.. Do not edit this section. It was auto-generated from the
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.. Do not edit this section. It was auto-generated from the
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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#L/subroutine copy_H_apply_buffer_to_wf/;">`_
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`copy_h_apply_buffer_to_wf <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L112>`_
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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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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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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#L/subroutine fill_H_apply_buffer_no_selection(n_selected,det_buffer,Nint,iproc)/;">`_
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`fill_h_apply_buffer_no_selection <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L198>`_
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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#L/BEGIN_PROVIDER [ logical, H_apply_buffer_allocated ]/;">`_
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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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Buffer of determinants/coefficients/perturbative energy for H_apply.
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Buffer of determinants/coefficients/perturbative energy for H_apply.
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Uninitialized. Filled by H_apply subroutines.
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Uninitialized. Filled by H_apply subroutines.
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`h_apply_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L/BEGIN_PROVIDER [ double precision, H_apply_threshold ]/;">`_
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`h_apply_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L44>`_
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Theshold on | <Di|H|Dj> |
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Theshold on | <Di|H|Dj> |
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`resize_h_apply_buffer <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L/subroutine resize_H_apply_buffer(new_size,iproc)/;">`_
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`resize_h_apply_buffer <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L62>`_
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Undocumented
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Undocumented
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`cisd_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/SC2.irp.f#L/subroutine CISD_SC2(dets_in,u_in,energies,dim_in,sze,N_st,Nint,convergence)/;">`_
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`cisd_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/SC2.irp.f#L1>`_
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CISD+SC2 method :: take off all the disconnected terms of a CISD (selected or not)
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CISD+SC2 method :: take off all the disconnected terms of a CISD (selected or not)
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.br
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.br
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dets_in : bitmasks corresponding to determinants
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dets_in : bitmasks corresponding to determinants
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@ -83,29 +83,29 @@ Documentation
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.br
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.br
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Initial guess vectors are not necessarily orthonormal
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Initial guess vectors are not necessarily orthonormal
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`repeat_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/SC2.irp.f#L/subroutine repeat_excitation(key_in,key_1,key_2,i_ok,Nint)/;">`_
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`repeat_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/SC2.irp.f#L220>`_
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Undocumented
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Undocumented
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`connected_to_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L/integer function connected_to_ref(key,keys,Nint,N_past_in,Ndet)/;">`_
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`connected_to_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L95>`_
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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#L/logical function det_is_not_or_may_be_in_ref(key,Nint)/;">`_
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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#L191>`_
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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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`is_in_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L/logical function is_in_wavefunction(key,Nint,Ndet)/;">`_
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`is_in_wavefunction <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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`key_pattern_not_in_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L/BEGIN_PROVIDER [ logical, key_pattern_not_in_ref, (-128:127,N_int,2) ]/;">`_
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`key_pattern_not_in_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L225>`_
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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#L/subroutine davidson_converged(energy,residual,wall,iterations,cpu,N_st,converged)/;">`_
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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#L/BEGIN_PROVIDER [ character(64), davidson_criterion ]/;">`_
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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 | wall_time | cpu_time | iterations ]
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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#L/subroutine davidson_diag(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit)/;">`_
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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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.br
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.br
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dets_in : bitmasks corresponding to determinants
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dets_in : bitmasks corresponding to determinants
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@ -123,7 +123,7 @@ Documentation
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.br
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.br
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Initial guess vectors are not necessarily orthonormal
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Initial guess vectors are not necessarily orthonormal
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`davidson_diag_hjj <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L/subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iunit)/;">`_
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`davidson_diag_hjj <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L68>`_
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Davidson diagonalization with specific diagonal elements of the H matrix
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Davidson diagonalization with specific diagonal elements of the H matrix
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.br
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.br
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H_jj : specific diagonal H matrix elements to diagonalize de Davidson
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H_jj : specific diagonal H matrix elements to diagonalize de Davidson
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@ -143,114 +143,117 @@ Documentation
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.br
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.br
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Initial guess vectors are not necessarily orthonormal
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Initial guess vectors are not necessarily orthonormal
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`davidson_iter_max <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L/BEGIN_PROVIDER [ integer, davidson_iter_max ]/;">`_
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`davidson_iter_max <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L1>`_
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Max number of Davidson iterations
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Max number of Davidson iterations
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`davidson_sze_max <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L/BEGIN_PROVIDER [ integer, davidson_sze_max ]/;">`_
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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#L/&BEGIN_PROVIDER [ double precision, davidson_threshold ]/;">`_
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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 | wall_time | cpu_time | iterations ]
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Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
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`det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L/integer*8 function det_search_key(det,Nint)/;">`_
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`det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L303>`_
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Return an integer*8 corresponding to a determinant index for searching
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Return an integer*8 corresponding to a determinant index for searching
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`n_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L/BEGIN_PROVIDER [ integer, N_det ]/;">`_
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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_max_jacobi <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L/BEGIN_PROVIDER [ integer, N_det_max_jacobi ]/;">`_
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`n_det_max_jacobi <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L48>`_
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Maximum number of determinants diagonalized my jacobi
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Maximum number of determinants diagonalized my jacobi
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`n_states <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L/BEGIN_PROVIDER [ integer, N_states ]/;">`_
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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_average_norm_contrib <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L/BEGIN_PROVIDER [ double precision, psi_average_norm_contrib, (N_det) ]/;">`_
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`psi_average_norm_contrib <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L216>`_
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Contribution of determinants to the state-averaged density
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Contribution of determinants to the state-averaged density
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`psi_average_norm_contrib_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L/&BEGIN_PROVIDER [ double precision, psi_average_norm_contrib_sorted, (N_det) ]/;">`_
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`psi_average_norm_contrib_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L237>`_
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Wave function sorted by determinants contribution to the norm (state-averaged)
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Wave function sorted by determinants contribution to the norm (state-averaged)
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`psi_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L/BEGIN_PROVIDER [ double precision, psi_coef, (psi_det_size,N_states) ]/;">`_
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`psi_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L171>`_
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The wave function coefficients. Initialized with Hartree-Fock if the EZFIO file
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The wave function coefficients. Initialized with Hartree-Fock if the EZFIO file
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is empty
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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#L/&BEGIN_PROVIDER [ double precision, psi_coef_sorted, (N_det,N_states) ]/;">`_
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`psi_coef_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L236>`_
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Wave function sorted by determinants contribution to the norm (state-averaged)
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Wave function sorted by determinants contribution to the norm (state-averaged)
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`psi_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L/&BEGIN_PROVIDER [ double precision, psi_coef_sorted_bit, (N_det,N_states) ]/;">`_
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`psi_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L267>`_
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Determinants on which we apply <i|H|psi> for perturbation.
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Determinants on which we apply <i|H|psi> for perturbation.
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o They are sorted by determinants interpreted as integers. Useful
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o They are sorted by determinants interpreted as integers. Useful
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to accelerate the search of a determinant
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to accelerate the search of a determinant
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`psi_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L/BEGIN_PROVIDER [ integer(bit_kind), psi_det, (N_int,2,psi_det_size) ]/;">`_
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`psi_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L84>`_
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The wave function determinants. Initialized with Hartree-Fock if the EZFIO file
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The wave function determinants. Initialized with Hartree-Fock if the EZFIO file
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is empty
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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#L/BEGIN_PROVIDER [ integer, psi_det_size ]/;">`_
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`psi_det_size <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L66>`_
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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#L/BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted, (N_int,2,N_det) ]/;">`_
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`psi_det_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L235>`_
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Wave function sorted by determinants contribution to the norm (state-averaged)
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Wave function sorted by determinants contribution to the norm (state-averaged)
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`psi_det_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L/BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_bit, (N_int,2,N_det) ]/;">`_
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`psi_det_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L266>`_
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Determinants on which we apply <i|H|psi> for perturbation.
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Determinants on which we apply <i|H|psi> for perturbation.
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o They are sorted by determinants interpreted as integers. Useful
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o They are sorted by determinants interpreted as integers. Useful
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to accelerate the search of a determinant
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to accelerate the search of a determinant
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`read_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L/subroutine read_dets(det,Nint,Ndet)/;">`_
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`read_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L127>`_
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Reads the determinants from the EZFIO file
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Reads the determinants from the EZFIO file
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`save_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L/subroutine save_wavefunction/;">`_
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|
|
|
`save_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L318>`_
|
|
|
|
Save the wave function into the EZFIO file
|
|
|
|
Save the wave function into the EZFIO file
|
|
|
|
|
|
|
|
|
|
|
|
`double_exc_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants_bitmasks.irp.f#L/BEGIN_PROVIDER [ integer(bit_kind), double_exc_bitmask, (N_int, 4, N_double_exc_bitmasks) ]/;">`_
|
|
|
|
`double_exc_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants_bitmasks.irp.f#L40>`_
|
|
|
|
double_exc_bitmask(:,1,i) is the bitmask for holes of excitation 1
|
|
|
|
double_exc_bitmask(:,1,i) is the bitmask for holes of excitation 1
|
|
|
|
double_exc_bitmask(:,2,i) is the bitmask for particles of excitation 1
|
|
|
|
double_exc_bitmask(:,2,i) is the bitmask for particles of excitation 1
|
|
|
|
double_exc_bitmask(:,3,i) is the bitmask for holes of excitation 2
|
|
|
|
double_exc_bitmask(:,3,i) is the bitmask for holes of excitation 2
|
|
|
|
double_exc_bitmask(:,4,i) is the bitmask for particles of excitation 2
|
|
|
|
double_exc_bitmask(:,4,i) is the bitmask for particles of excitation 2
|
|
|
|
for a given couple of hole/particle excitations i.
|
|
|
|
for a given couple of hole/particle excitations i.
|
|
|
|
|
|
|
|
|
|
|
|
`n_double_exc_bitmasks <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants_bitmasks.irp.f#L/BEGIN_PROVIDER [ integer, N_double_exc_bitmasks ]/;">`_
|
|
|
|
`n_double_exc_bitmasks <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants_bitmasks.irp.f#L31>`_
|
|
|
|
Number of double excitation bitmasks
|
|
|
|
Number of double excitation bitmasks
|
|
|
|
|
|
|
|
|
|
|
|
`n_single_exc_bitmasks <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants_bitmasks.irp.f#L/BEGIN_PROVIDER [ integer, N_single_exc_bitmasks ]/;">`_
|
|
|
|
`n_single_exc_bitmasks <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants_bitmasks.irp.f#L8>`_
|
|
|
|
Number of single excitation bitmasks
|
|
|
|
Number of single excitation bitmasks
|
|
|
|
|
|
|
|
|
|
|
|
`single_exc_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants_bitmasks.irp.f#L/BEGIN_PROVIDER [ integer(bit_kind), single_exc_bitmask, (N_int, 2, N_single_exc_bitmasks) ]/;">`_
|
|
|
|
`single_exc_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants_bitmasks.irp.f#L17>`_
|
|
|
|
single_exc_bitmask(:,1,i) is the bitmask for holes
|
|
|
|
single_exc_bitmask(:,1,i) is the bitmask for holes
|
|
|
|
single_exc_bitmask(:,2,i) is the bitmask for particles
|
|
|
|
single_exc_bitmask(:,2,i) is the bitmask for particles
|
|
|
|
for a given couple of hole/particle excitations i.
|
|
|
|
for a given couple of hole/particle excitations i.
|
|
|
|
|
|
|
|
|
|
|
|
`ci_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L/&BEGIN_PROVIDER [ double precision, CI_eigenvectors, (N_det,N_states) ]/;">`_
|
|
|
|
`ci_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L36>`_
|
|
|
|
Eigenvectors/values of the CI matrix
|
|
|
|
Eigenvectors/values of the CI matrix
|
|
|
|
|
|
|
|
|
|
|
|
`ci_electronic_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L/BEGIN_PROVIDER [ double precision, CI_electronic_energy, (N_states) ]/;">`_
|
|
|
|
`ci_electronic_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L35>`_
|
|
|
|
Eigenvectors/values of the CI matrix
|
|
|
|
Eigenvectors/values of the CI matrix
|
|
|
|
|
|
|
|
|
|
|
|
`ci_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L/BEGIN_PROVIDER [ double precision, CI_energy, (N_states) ]/;">`_
|
|
|
|
`ci_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L18>`_
|
|
|
|
N_states lowest eigenvalues of the CI matrix
|
|
|
|
N_states lowest eigenvalues of the CI matrix
|
|
|
|
|
|
|
|
|
|
|
|
`diag_algorithm <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L/BEGIN_PROVIDER [ character*(64), diag_algorithm ]/;">`_
|
|
|
|
`diag_algorithm <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L1>`_
|
|
|
|
Diagonalization algorithm (Davidson or Lapack)
|
|
|
|
Diagonalization algorithm (Davidson or Lapack)
|
|
|
|
|
|
|
|
|
|
|
|
`diagonalize_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L/subroutine diagonalize_CI/;">`_
|
|
|
|
`diagonalize_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L73>`_
|
|
|
|
Replace the coefficients of the CI states by the coefficients of the
|
|
|
|
Replace the coefficients of the CI states by the coefficients of the
|
|
|
|
eigenstates of the CI matrix
|
|
|
|
eigenstates of the CI matrix
|
|
|
|
|
|
|
|
|
|
|
|
`ci_sc2_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI_SC2.irp.f#L/&BEGIN_PROVIDER [ double precision, CI_SC2_eigenvectors, (N_det,N_states) ]/;">`_
|
|
|
|
`ci_sc2_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI_SC2.irp.f#L27>`_
|
|
|
|
Eigenvectors/values of the CI matrix
|
|
|
|
Eigenvectors/values of the CI matrix
|
|
|
|
|
|
|
|
|
|
|
|
`ci_sc2_electronic_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI_SC2.irp.f#L/BEGIN_PROVIDER [ double precision, CI_SC2_electronic_energy, (N_states) ]/;">`_
|
|
|
|
`ci_sc2_electronic_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI_SC2.irp.f#L26>`_
|
|
|
|
Eigenvectors/values of the CI matrix
|
|
|
|
Eigenvectors/values of the CI matrix
|
|
|
|
|
|
|
|
|
|
|
|
`ci_sc2_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI_SC2.irp.f#L/BEGIN_PROVIDER [ double precision, CI_SC2_energy, (N_states) ]/;">`_
|
|
|
|
`ci_sc2_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI_SC2.irp.f#L1>`_
|
|
|
|
N_states lowest eigenvalues of the CI matrix
|
|
|
|
N_states lowest eigenvalues of the CI matrix
|
|
|
|
|
|
|
|
|
|
|
|
`diagonalize_ci_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI_SC2.irp.f#L/subroutine diagonalize_CI_SC2/;">`_
|
|
|
|
`diagonalize_ci_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI_SC2.irp.f#L46>`_
|
|
|
|
Replace the coefficients of the CI states by the coefficients of the
|
|
|
|
Replace the coefficients of the CI states by the coefficients of the
|
|
|
|
eigenstates of the CI matrix
|
|
|
|
eigenstates of the CI matrix
|
|
|
|
|
|
|
|
|
|
|
|
`filter_connected <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/filter_connected.irp.f#L/subroutine filter_connected(key1,key2,Nint,sze,idx)/;">`_
|
|
|
|
`threshold_convergence_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI_SC2.irp.f#L18>`_
|
|
|
|
|
|
|
|
convergence of the correlation energy of SC2 iterations
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
`filter_connected <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/filter_connected.irp.f#L2>`_
|
|
|
|
Filters out the determinants that are not connected by H
|
|
|
|
Filters out the determinants that are not connected by H
|
|
|
|
.br
|
|
|
|
.br
|
|
|
|
returns the array idx which contains the index of the
|
|
|
|
returns the array idx which contains the index of the
|
|
|
@ -261,7 +264,7 @@ Documentation
|
|
|
|
.br
|
|
|
|
.br
|
|
|
|
idx(0) is the number of determinants that interact with key1
|
|
|
|
idx(0) is the number of determinants that interact with key1
|
|
|
|
|
|
|
|
|
|
|
|
`filter_connected_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/filter_connected.irp.f#L/subroutine filter_connected_davidson(key1,key2,Nint,sze,idx)/;">`_
|
|
|
|
`filter_connected_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/filter_connected.irp.f#L101>`_
|
|
|
|
Filters out the determinants that are not connected by H
|
|
|
|
Filters out the determinants that are not connected by H
|
|
|
|
.br
|
|
|
|
.br
|
|
|
|
returns the array idx which contains the index of the
|
|
|
|
returns the array idx which contains the index of the
|
|
|
@ -272,7 +275,7 @@ Documentation
|
|
|
|
.br
|
|
|
|
.br
|
|
|
|
idx(0) is the number of determinants that interact with key1
|
|
|
|
idx(0) is the number of determinants that interact with key1
|
|
|
|
|
|
|
|
|
|
|
|
`filter_connected_i_h_psi0 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/filter_connected.irp.f#L/subroutine filter_connected_i_H_psi0(key1,key2,Nint,sze,idx)/;">`_
|
|
|
|
`filter_connected_i_h_psi0 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/filter_connected.irp.f#L233>`_
|
|
|
|
returns the array idx which contains the index of the
|
|
|
|
returns the array idx which contains the index of the
|
|
|
|
.br
|
|
|
|
.br
|
|
|
|
determinants in the array key1 that interact
|
|
|
|
determinants in the array key1 that interact
|
|
|
@ -281,7 +284,7 @@ Documentation
|
|
|
|
.br
|
|
|
|
.br
|
|
|
|
idx(0) is the number of determinants that interact with key1
|
|
|
|
idx(0) is the number of determinants that interact with key1
|
|
|
|
|
|
|
|
|
|
|
|
`filter_connected_i_h_psi0_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/filter_connected.irp.f#L/subroutine filter_connected_i_H_psi0_SC2(key1,key2,Nint,sze,idx,idx_repeat)/;">`_
|
|
|
|
`filter_connected_i_h_psi0_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/filter_connected.irp.f#L332>`_
|
|
|
|
standard filter_connected_i_H_psi but returns in addition
|
|
|
|
standard filter_connected_i_H_psi but returns in addition
|
|
|
|
.br
|
|
|
|
.br
|
|
|
|
the array of the index of the non connected determinants to key1
|
|
|
|
the array of the index of the non connected determinants to key1
|
|
|
@ -292,69 +295,69 @@ Documentation
|
|
|
|
.br
|
|
|
|
.br
|
|
|
|
to repeat the excitations
|
|
|
|
to repeat the excitations
|
|
|
|
|
|
|
|
|
|
|
|
`get_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L/subroutine get_s2(key_i,key_j,phase,Nint)/;">`_
|
|
|
|
`get_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L1>`_
|
|
|
|
Returns <S^2>
|
|
|
|
Returns <S^2>
|
|
|
|
|
|
|
|
|
|
|
|
`get_s2_u0 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L/subroutine get_s2_u0(psi_keys_tmp,psi_coefs_tmp,n,nmax,s2)/;">`_
|
|
|
|
`get_s2_u0 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L46>`_
|
|
|
|
Undocumented
|
|
|
|
Undocumented
|
|
|
|
|
|
|
|
|
|
|
|
`s_z <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L/BEGIN_PROVIDER [ double precision, S_z ]/;">`_
|
|
|
|
`s_z <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L36>`_
|
|
|
|
Undocumented
|
|
|
|
Undocumented
|
|
|
|
|
|
|
|
|
|
|
|
`s_z2_sz <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L/&BEGIN_PROVIDER [ double precision, S_z2_Sz ]/;">`_
|
|
|
|
`s_z2_sz <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L37>`_
|
|
|
|
Undocumented
|
|
|
|
Undocumented
|
|
|
|
|
|
|
|
|
|
|
|
`a_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L/subroutine a_operator(iorb,ispin,key,hjj,Nint,na,nb)/;">`_
|
|
|
|
`a_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L721>`_
|
|
|
|
Needed for diag_H_mat_elem
|
|
|
|
Needed for diag_H_mat_elem
|
|
|
|
|
|
|
|
|
|
|
|
`ac_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L/subroutine ac_operator(iorb,ispin,key,hjj,Nint,na,nb)/;">`_
|
|
|
|
`ac_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L766>`_
|
|
|
|
Needed for diag_H_mat_elem
|
|
|
|
Needed for diag_H_mat_elem
|
|
|
|
|
|
|
|
|
|
|
|
`decode_exc <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L/subroutine decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)/;">`_
|
|
|
|
`decode_exc <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L76>`_
|
|
|
|
Decodes the exc arrays returned by get_excitation.
|
|
|
|
Decodes the exc arrays returned by get_excitation.
|
|
|
|
h1,h2 : Holes
|
|
|
|
h1,h2 : Holes
|
|
|
|
p1,p2 : Particles
|
|
|
|
p1,p2 : Particles
|
|
|
|
s1,s2 : Spins (1:alpha, 2:beta)
|
|
|
|
s1,s2 : Spins (1:alpha, 2:beta)
|
|
|
|
degree : Degree of excitation
|
|
|
|
degree : Degree of excitation
|
|
|
|
|
|
|
|
|
|
|
|
`det_connections <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L/BEGIN_PROVIDER [ integer*8, det_connections, (N_con_int,N_det) ]/;">`_
|
|
|
|
`det_connections <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L898>`_
|
|
|
|
.br
|
|
|
|
.br
|
|
|
|
|
|
|
|
|
|
|
|
`diag_h_mat_elem <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L/double precision function diag_H_mat_elem(det_in,Nint)/;">`_
|
|
|
|
`diag_h_mat_elem <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L659>`_
|
|
|
|
Computes <i|H|i>
|
|
|
|
Computes <i|H|i>
|
|
|
|
|
|
|
|
|
|
|
|
`get_double_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L/subroutine get_double_excitation(det1,det2,exc,phase,Nint)/;">`_
|
|
|
|
`get_double_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L141>`_
|
|
|
|
Returns the two excitation operators between two doubly excited determinants and the phase
|
|
|
|
Returns the two excitation operators between two doubly excited determinants and the phase
|
|
|
|
|
|
|
|
|
|
|
|
`get_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L/subroutine get_excitation(det1,det2,exc,degree,phase,Nint)/;">`_
|
|
|
|
`get_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L30>`_
|
|
|
|
Returns the excitation operators between two determinants and the phase
|
|
|
|
Returns the excitation operators between two determinants and the phase
|
|
|
|
|
|
|
|
|
|
|
|
`get_excitation_degree <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L/subroutine get_excitation_degree(key1,key2,degree,Nint)/;">`_
|
|
|
|
`get_excitation_degree <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L1>`_
|
|
|
|
Returns the excitation degree between two determinants
|
|
|
|
Returns the excitation degree between two determinants
|
|
|
|
|
|
|
|
|
|
|
|
`get_excitation_degree_vector <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L/subroutine get_excitation_degree_vector(key1,key2,degree,Nint,sze,idx)/;">`_
|
|
|
|
`get_excitation_degree_vector <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L575>`_
|
|
|
|
Applies get_excitation_degree to an array of determinants
|
|
|
|
Applies get_excitation_degree to an array of determinants
|
|
|
|
|
|
|
|
|
|
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`get_mono_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L/subroutine get_mono_excitation(det1,det2,exc,phase,Nint)/;">`_
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`get_mono_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L274>`_
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Returns the excitation operator between two singly excited determinants and the phase
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Returns the excitation operator between two singly excited determinants and the phase
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`get_occ_from_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L/subroutine get_occ_from_key(key,occ,Nint)/;">`_
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`get_occ_from_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L814>`_
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Returns a list of occupation numbers from a bitstring
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Returns a list of occupation numbers from a bitstring
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`h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L/subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,Nint)/;">`_
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`h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L830>`_
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Computes v_0 = H|u_0>
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Computes v_0 = H|u_0>
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.br
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.br
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n : number of determinants
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n : number of determinants
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.br
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.br
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H_jj : array of <j|H|j>
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H_jj : array of <j|H|j>
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`i_h_j <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L/subroutine i_H_j(key_i,key_j,Nint,hij)/;">`_
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`i_h_j <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L355>`_
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Returns <i|H|j> where i and j are determinants
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Returns <i|H|j> where i and j are determinants
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`i_h_psi <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L/subroutine i_H_psi(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array)/;">`_
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`i_h_psi <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L491>`_
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<key|H|psi> for the various Nstates
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<key|H|psi> for the various Nstates
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`i_h_psi_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L/subroutine i_H_psi_SC2(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array,idx_repeat)/;">`_
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`i_h_psi_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L527>`_
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<key|H|psi> for the various Nstate
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<key|H|psi> for the various Nstate
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.br
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.br
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returns in addition
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returns in addition
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@ -367,10 +370,10 @@ Documentation
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.br
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.br
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to repeat the excitations
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to repeat the excitations
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`n_con_int <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L/BEGIN_PROVIDER [ integer, N_con_int ]/;">`_
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`n_con_int <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L890>`_
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Number of integers to represent the connections between determinants
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Number of integers to represent the connections between determinants
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`h_matrix_all_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/utils.irp.f#L/BEGIN_PROVIDER [ double precision, H_matrix_all_dets,(N_det,N_det) ]/;">`_
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`h_matrix_all_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/utils.irp.f#L1>`_
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H matrix on the basis of the slater deter;inants defined by psi_det
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H matrix on the basis of the slater deter;inants defined by psi_det
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