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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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.. 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#L/subroutine copy_H_apply_buffer_to_wf/;">`_
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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#L199>`_
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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 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#L/BEGIN_PROVIDER [ logical, H_apply_buffer_allocated ]/;">`_
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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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`h_apply_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/H_apply.irp.f#L44>`_
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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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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#L63>`_
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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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Undocumented
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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 <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 method :: take off all the disconnected terms of a CISD (selected or not)
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.br
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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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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#L220>`_
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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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Undocumented
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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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`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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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#L191>`_
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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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If true, det is not 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#L1>`_
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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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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#L225>`_
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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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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#L383>`_
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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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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#L373>`_
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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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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#L/subroutine davidson_diag(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit)/;">`_
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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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@ -123,7 +123,7 @@ Documentation
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.br
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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#L68>`_
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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 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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@ -143,114 +143,114 @@ Documentation
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.br
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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#L1>`_
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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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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#L9>`_
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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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Max number of Davidson sizes
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`davidson_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/davidson.irp.f#L374>`_
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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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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#L273>`_
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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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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#L20>`_
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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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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#L38>`_
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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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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#L3>`_
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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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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#L186>`_
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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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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#L207>`_
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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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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#L150>`_
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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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The wave function coefficients. 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#L206>`_
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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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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#L237>`_
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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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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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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#L64>`_
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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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The wave function determinants. 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#L56>`_
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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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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#L205>`_
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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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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#L236>`_
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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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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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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#L107>`_
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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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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#L288>`_
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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 the wave function into the EZFIO file
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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#L/BEGIN_PROVIDER [ integer(bit_kind), double_exc_bitmask, (N_int, 4, N_double_exc_bitmasks) ]/;">`_
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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(:,3,i) is the bitmask for holes of excitation 2
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double_exc_bitmask(:,4,i) is the bitmask for particles of excitation 2
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for a given couple of hole/particle excitations i.
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`n_double_exc_bitmasks <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants_bitmasks.irp.f#L31>`_
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`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 ]/;">`_
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Number of double excitation bitmasks
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`n_single_exc_bitmasks <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants_bitmasks.irp.f#L8>`_
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`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 ]/;">`_
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Number of single excitation bitmasks
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`single_exc_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants_bitmasks.irp.f#L17>`_
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`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) ]/;">`_
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single_exc_bitmask(:,1,i) is the bitmask for holes
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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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`ci_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L36>`_
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`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) ]/;">`_
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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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`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) ]/;">`_
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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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`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) ]/;">`_
|
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N_states lowest eigenvalues of the CI matrix
|
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|
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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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`diag_algorithm <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L/BEGIN_PROVIDER [ character*(64), diag_algorithm ]/;">`_
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Diagonalization algorithm (Davidson or Lapack)
|
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|
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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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`diagonalize_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI.irp.f#L/subroutine diagonalize_CI/;">`_
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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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`ci_sc2_eigenvectors <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI_SC2.irp.f#L19>`_
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`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) ]/;">`_
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Eigenvectors/values of the CI matrix
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|
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`ci_sc2_electronic_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI_SC2.irp.f#L18>`_
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`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) ]/;">`_
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Eigenvectors/values of the CI matrix
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`ci_sc2_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI_SC2.irp.f#L1>`_
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`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) ]/;">`_
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N_states lowest eigenvalues of the CI matrix
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`diagonalize_ci_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI_SC2.irp.f#L38>`_
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`diagonalize_ci_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/diagonalize_CI_SC2.irp.f#L/subroutine diagonalize_CI_SC2/;">`_
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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>`_
|
||||
`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)/;">`_
|
||||
Filters out the determinants that are not connected by H
|
||||
.br
|
||||
returns the array idx which contains the index of the
|
||||
|
|
@ -261,7 +261,7 @@ Documentation
|
|||
.br
|
||||
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#L101>`_
|
||||
`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)/;">`_
|
||||
Filters out the determinants that are not connected by H
|
||||
.br
|
||||
returns the array idx which contains the index of the
|
||||
|
|
@ -272,7 +272,7 @@ Documentation
|
|||
.br
|
||||
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#L233>`_
|
||||
`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)/;">`_
|
||||
returns the array idx which contains the index of the
|
||||
.br
|
||||
determinants in the array key1 that interact
|
||||
|
|
@ -281,7 +281,7 @@ Documentation
|
|||
.br
|
||||
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#L332>`_
|
||||
`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)/;">`_
|
||||
standard filter_connected_i_H_psi but returns in addition
|
||||
.br
|
||||
the array of the index of the non connected determinants to key1
|
||||
|
|
@ -292,69 +292,69 @@ Documentation
|
|||
.br
|
||||
to repeat the excitations
|
||||
|
||||
`get_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L1>`_
|
||||
`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)/;">`_
|
||||
Returns <S^2>
|
||||
|
||||
`get_s2_u0 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L46>`_
|
||||
`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)/;">`_
|
||||
Undocumented
|
||||
|
||||
`s_z <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L36>`_
|
||||
`s_z <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L/BEGIN_PROVIDER [ double precision, S_z ]/;">`_
|
||||
Undocumented
|
||||
|
||||
`s_z2_sz <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L37>`_
|
||||
`s_z2_sz <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/s2.irp.f#L/&BEGIN_PROVIDER [ double precision, S_z2_Sz ]/;">`_
|
||||
Undocumented
|
||||
|
||||
`a_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L721>`_
|
||||
`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)/;">`_
|
||||
Needed for diag_H_mat_elem
|
||||
|
||||
`ac_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L766>`_
|
||||
`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)/;">`_
|
||||
Needed for diag_H_mat_elem
|
||||
|
||||
`decode_exc <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L76>`_
|
||||
`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)/;">`_
|
||||
Decodes the exc arrays returned by get_excitation.
|
||||
h1,h2 : Holes
|
||||
p1,p2 : Particles
|
||||
s1,s2 : Spins (1:alpha, 2:beta)
|
||||
degree : Degree of excitation
|
||||
|
||||
`det_connections <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L898>`_
|
||||
`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) ]/;">`_
|
||||
.br
|
||||
|
||||
`diag_h_mat_elem <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L659>`_
|
||||
`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)/;">`_
|
||||
Computes <i|H|i>
|
||||
|
||||
`get_double_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L141>`_
|
||||
`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)/;">`_
|
||||
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#L30>`_
|
||||
`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)/;">`_
|
||||
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#L1>`_
|
||||
`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)/;">`_
|
||||
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#L575>`_
|
||||
`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)/;">`_
|
||||
Applies get_excitation_degree to an array of determinants
|
||||
|
||||
`get_mono_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L274>`_
|
||||
`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)/;">`_
|
||||
Returns the excitation operator between two singly excited determinants and the phase
|
||||
|
||||
`get_occ_from_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L814>`_
|
||||
`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)/;">`_
|
||||
Returns a list of occupation numbers from a bitstring
|
||||
|
||||
`h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L830>`_
|
||||
`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)/;">`_
|
||||
Computes v_0 = H|u_0>
|
||||
.br
|
||||
n : number of determinants
|
||||
.br
|
||||
H_jj : array of <j|H|j>
|
||||
|
||||
`i_h_j <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L355>`_
|
||||
`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)/;">`_
|
||||
Returns <i|H|j> where i and j are determinants
|
||||
|
||||
`i_h_psi <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L491>`_
|
||||
`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)/;">`_
|
||||
<key|H|psi> for the various Nstates
|
||||
|
||||
`i_h_psi_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L527>`_
|
||||
`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)/;">`_
|
||||
<key|H|psi> for the various Nstate
|
||||
.br
|
||||
returns in addition
|
||||
|
|
@ -367,10 +367,10 @@ Documentation
|
|||
.br
|
||||
to repeat the excitations
|
||||
|
||||
`n_con_int <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L890>`_
|
||||
`n_con_int <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L/BEGIN_PROVIDER [ integer, N_con_int ]/;">`_
|
||||
Number of integers to represent the connections between determinants
|
||||
|
||||
`h_matrix_all_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/utils.irp.f#L1>`_
|
||||
`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) ]/;">`_
|
||||
H matrix on the basis of the slater deter;inants defined by psi_det
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -217,3 +217,46 @@ BEGIN_PROVIDER [ double precision, HF_energy ]
|
|||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, Fock_matrix_ao, (ao_num_align, ao_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Fock matrix in AO basis set
|
||||
END_DOC
|
||||
|
||||
if (elec_alpha_num == elec_beta_num) then
|
||||
integer :: i,j
|
||||
do j=1,ao_num
|
||||
!DIR$ VECTOR ALIGNED
|
||||
do i=1,ao_num_align
|
||||
Fock_matrix_ao(i,j) = Fock_matrix_alpha_ao(i,j)
|
||||
enddo
|
||||
enddo
|
||||
else
|
||||
double precision, allocatable :: T(:,:), M(:,:)
|
||||
! F_ao = S C F_mo C^t S
|
||||
allocate (T(mo_tot_num_align,mo_tot_num),M(ao_num_align,mo_tot_num))
|
||||
call dgemm('N','N', ao_num,ao_num,ao_num, 1.d0, &
|
||||
ao_overlap, size(ao_overlap,1), &
|
||||
mo_coef, size(mo_coef,1), &
|
||||
0.d0, &
|
||||
M, size(M,1))
|
||||
call dgemm('N','N', ao_num,mo_tot_num,mo_tot_num, 1.d0, &
|
||||
M, size(M,1), &
|
||||
Fock_matrix_mo, size(Fock_matrix_mo,1), &
|
||||
0.d0, &
|
||||
T, size(T,1))
|
||||
call dgemm('N','T', mo_tot_num,ao_num,mo_tot_num, 1.d0, &
|
||||
T, size(T,1), &
|
||||
mo_coef, size(mo_coef,1), &
|
||||
0.d0, &
|
||||
M, size(M,1))
|
||||
call dgemm('N','N', ao_num,ao_num,ao_num, 1.d0, &
|
||||
M, size(M,1), &
|
||||
ao_overlap, size(ao_overlap,1), &
|
||||
0.d0, &
|
||||
Fock_matrix_ao, size(Fock_matrix_ao,1))
|
||||
|
||||
deallocate(T)
|
||||
endif
|
||||
END_PROVIDER
|
||||
|
||||
|
|
|
|||
|
|
@ -1,46 +1,27 @@
|
|||
BEGIN_PROVIDER [ double precision, HF_density_matrix_ao_alpha, (ao_num_align,ao_num) ]
|
||||
&BEGIN_PROVIDER [ double precision, HF_density_matrix_ao_beta, (ao_num_align,ao_num) ]
|
||||
BEGIN_PROVIDER [ double precision, HF_density_matrix_ao_alpha, (ao_num_align,ao_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Alpha and Beta density matrix in the AO basis
|
||||
! Alpha density matrix in the AO basis
|
||||
END_DOC
|
||||
integer :: i,j,k,l1,l2
|
||||
integer, allocatable :: mo_occ(:,:)
|
||||
|
||||
allocate ( mo_occ(elec_alpha_num,2) )
|
||||
call bitstring_to_list( HF_bitmask(1,1), mo_occ(1,1), j, N_int)
|
||||
ASSERT ( j==elec_alpha_num )
|
||||
call dgemm('N','T',ao_num,ao_num,elec_alpha_num,1.d0, &
|
||||
mo_coef, size(mo_coef,1), &
|
||||
mo_coef, size(mo_coef,1), 0.d0, &
|
||||
HF_density_matrix_ao_alpha, size(HF_density_matrix_ao_alpha,1))
|
||||
|
||||
call bitstring_to_list( HF_bitmask(1,2), mo_occ(1,2), j, N_int)
|
||||
ASSERT ( j==elec_beta_num )
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, HF_density_matrix_ao_beta, (ao_num_align,ao_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Beta density matrix in the AO basis
|
||||
END_DOC
|
||||
|
||||
call dgemm('N','T',ao_num,ao_num,elec_beta_num,1.d0, &
|
||||
mo_coef, size(mo_coef,1), &
|
||||
mo_coef, size(mo_coef,1), 0.d0, &
|
||||
HF_density_matrix_ao_beta, size(HF_density_matrix_ao_beta,1))
|
||||
|
||||
do j=1,ao_num
|
||||
!DIR$ VECTOR ALIGNED
|
||||
do i=1,ao_num_align
|
||||
HF_density_matrix_ao_alpha(i,j) = 0.d0
|
||||
HF_density_matrix_ao_beta (i,j) = 0.d0
|
||||
enddo
|
||||
do k=1,elec_beta_num
|
||||
l1 = mo_occ(k,1)
|
||||
l2 = mo_occ(k,2)
|
||||
!DIR$ VECTOR ALIGNED
|
||||
do i=1,ao_num
|
||||
HF_density_matrix_ao_alpha(i,j) = HF_density_matrix_ao_alpha(i,j) +&
|
||||
mo_coef(i,l1) * mo_coef(j,l1)
|
||||
HF_density_matrix_ao_beta (i,j) = HF_density_matrix_ao_beta (i,j) +&
|
||||
mo_coef(i,l2) * mo_coef(j,l2)
|
||||
enddo
|
||||
enddo
|
||||
do k=elec_beta_num+1,elec_alpha_num
|
||||
l1 = mo_occ(k,1)
|
||||
!DIR$ VECTOR ALIGNED
|
||||
do i=1,ao_num
|
||||
HF_density_matrix_ao_alpha(i,j) = HF_density_matrix_ao_alpha(i,j) +&
|
||||
mo_coef(i,l1) * mo_coef(j,l1)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
deallocate(mo_occ)
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, HF_density_matrix_ao, (ao_num_align,ao_num) ]
|
||||
|
|
@ -48,40 +29,13 @@ BEGIN_PROVIDER [ double precision, HF_density_matrix_ao, (ao_num_align,ao_num) ]
|
|||
BEGIN_DOC
|
||||
! Density matrix in the AO basis
|
||||
END_DOC
|
||||
integer :: i,j,k,l1,l2
|
||||
integer, allocatable :: mo_occ(:,:)
|
||||
ASSERT (size(HF_density_matrix_ao,1) == size(HF_density_matrix_ao_alpha,1))
|
||||
if (elec_alpha_num== elec_beta_num) then
|
||||
HF_density_matrix_ao = HF_density_matrix_ao_alpha + HF_density_matrix_ao_alpha
|
||||
else
|
||||
ASSERT (size(HF_density_matrix_ao,1) == size(HF_density_matrix_ao_beta ,1))
|
||||
HF_density_matrix_ao = HF_density_matrix_ao_alpha + HF_density_matrix_ao_beta
|
||||
endif
|
||||
|
||||
allocate ( mo_occ(elec_alpha_num,2) )
|
||||
call bitstring_to_list( HF_bitmask(1,1), mo_occ(1,1), j, N_int)
|
||||
ASSERT ( j==elec_alpha_num )
|
||||
|
||||
call bitstring_to_list( HF_bitmask(1,2), mo_occ(1,2), j, N_int)
|
||||
ASSERT ( j==elec_beta_num )
|
||||
|
||||
do j=1,ao_num
|
||||
!DIR$ VECTOR ALIGNED
|
||||
do i=1,ao_num_align
|
||||
HF_density_matrix_ao(i,j) = 0.d0
|
||||
enddo
|
||||
do k=1,elec_beta_num
|
||||
l1 = mo_occ(k,1)
|
||||
l2 = mo_occ(k,2)
|
||||
!DIR$ VECTOR ALIGNED
|
||||
do i=1,ao_num
|
||||
HF_density_matrix_ao(i,j) = HF_density_matrix_ao(i,j) + &
|
||||
mo_coef(i,l1) * mo_coef(j,l1) + &
|
||||
mo_coef(i,l2) * mo_coef(j,l2)
|
||||
enddo
|
||||
enddo
|
||||
do k=elec_beta_num+1,elec_alpha_num
|
||||
l1 = mo_occ(k,1)
|
||||
!DIR$ VECTOR ALIGNED
|
||||
do i=1,ao_num
|
||||
HF_density_matrix_ao(i,j) = HF_density_matrix_ao(i,j) + &
|
||||
mo_coef(i,l1) * mo_coef(j,l1)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
deallocate(mo_occ)
|
||||
END_PROVIDER
|
||||
|
||||
|
|
|
|||
|
|
@ -26,19 +26,22 @@ Documentation
|
|||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
`fock_matrix_alpha_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L83>`_
|
||||
`fock_matrix_alpha_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L/BEGIN_PROVIDER [ double precision, Fock_matrix_alpha_ao, (ao_num_align, ao_num) ]/;">`_
|
||||
Alpha Fock matrix in AO basis set
|
||||
|
||||
`fock_matrix_alpha_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L172>`_
|
||||
`fock_matrix_alpha_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L/BEGIN_PROVIDER [ double precision, Fock_matrix_alpha_mo, (mo_tot_num_align,mo_tot_num) ]/;">`_
|
||||
Fock matrix on the MO basis
|
||||
|
||||
`fock_matrix_beta_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L84>`_
|
||||
`fock_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L/BEGIN_PROVIDER [ double precision, Fock_matrix_ao, (ao_num_align, ao_num) ]/;">`_
|
||||
Fock matrix in AO basis set
|
||||
|
||||
`fock_matrix_beta_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L/&BEGIN_PROVIDER [ double precision, Fock_matrix_beta_ao, (ao_num_align, ao_num) ]/;">`_
|
||||
Alpha Fock matrix in AO basis set
|
||||
|
||||
`fock_matrix_beta_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L192>`_
|
||||
`fock_matrix_beta_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L/BEGIN_PROVIDER [ double precision, Fock_matrix_beta_mo, (mo_tot_num_align,mo_tot_num) ]/;">`_
|
||||
Fock matrix on the MO basis
|
||||
|
||||
`fock_matrix_diag_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L2>`_
|
||||
`fock_matrix_diag_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L/&BEGIN_PROVIDER [ double precision, Fock_matrix_diag_mo, (mo_tot_num)]/;">`_
|
||||
Fock matrix on the MO basis.
|
||||
For open shells, the ROHF Fock Matrix is
|
||||
.br
|
||||
|
|
@ -53,7 +56,7 @@ Documentation
|
|||
K = Fb - Fa
|
||||
.br
|
||||
|
||||
`fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L1>`_
|
||||
`fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L/BEGIN_PROVIDER [ double precision, Fock_matrix_mo, (mo_tot_num_align,mo_tot_num) ]/;">`_
|
||||
Fock matrix on the MO basis.
|
||||
For open shells, the ROHF Fock Matrix is
|
||||
.br
|
||||
|
|
@ -68,49 +71,49 @@ Documentation
|
|||
K = Fb - Fa
|
||||
.br
|
||||
|
||||
`hf_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L211>`_
|
||||
`hf_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/Fock_matrix.irp.f#L/BEGIN_PROVIDER [ double precision, HF_energy ]/;">`_
|
||||
Hartree-Fock energy
|
||||
|
||||
`hf_density_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L46>`_
|
||||
`hf_density_matrix_ao <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L/BEGIN_PROVIDER [ double precision, HF_density_matrix_ao, (ao_num_align,ao_num) ]/;">`_
|
||||
Density matrix in the AO basis
|
||||
|
||||
`hf_density_matrix_ao_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L1>`_
|
||||
Alpha and Beta density matrix in the AO basis
|
||||
`hf_density_matrix_ao_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L/BEGIN_PROVIDER [ double precision, HF_density_matrix_ao_alpha, (ao_num_align,ao_num) ]/;">`_
|
||||
Alpha density matrix in the AO basis
|
||||
|
||||
`hf_density_matrix_ao_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L2>`_
|
||||
Alpha and Beta density matrix in the AO basis
|
||||
`hf_density_matrix_ao_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/HF_density_matrix_ao.irp.f#L/BEGIN_PROVIDER [ double precision, HF_density_matrix_ao_beta, (ao_num_align,ao_num) ]/;">`_
|
||||
Beta density matrix in the AO basis
|
||||
|
||||
`diagonal_fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L1>`_
|
||||
`diagonal_fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L/BEGIN_PROVIDER [ double precision, diagonal_Fock_matrix_mo, (mo_tot_num) ]/;">`_
|
||||
Diagonal Fock matrix in the MO basis
|
||||
|
||||
`eigenvectors_fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L2>`_
|
||||
`eigenvectors_fock_matrix_mo <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/diagonalize_fock.irp.f#L/&BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num_align,mo_tot_num) ]/;">`_
|
||||
Diagonal Fock matrix in the MO basis
|
||||
|
||||
`scf_iteration <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/mo_SCF_iterations.irp.f#L1>`_
|
||||
`xcf_iteration <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/mo_SCF_iterations.irp.f#L/subroutine xcf_iteration/;">`_
|
||||
Undocumented
|
||||
|
||||
`do_diis <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/options.irp.f#L41>`_
|
||||
`do_diis <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/options.irp.f#L/BEGIN_PROVIDER [ logical, do_DIIS ]/;">`_
|
||||
If True, compute integrals on the fly
|
||||
|
||||
`n_it_scf_max <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/options.irp.f#L22>`_
|
||||
`n_it_scf_max <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/options.irp.f#L/BEGIN_PROVIDER [ integer, n_it_scf_max]/;">`_
|
||||
Maximum number of SCF iterations
|
||||
|
||||
`thresh_scf <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/options.irp.f#L1>`_
|
||||
`thresh_scf <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/options.irp.f#L/BEGIN_PROVIDER [ double precision,thresh_SCF ]/;">`_
|
||||
Threshold on the convergence of the Hartree Fock energy
|
||||
|
||||
`bi_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L5>`_
|
||||
`bi_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L/&BEGIN_PROVIDER [ double precision, bi_elec_ref_bitmask_energy ]/;">`_
|
||||
Energy of the reference bitmask used in Slater rules
|
||||
|
||||
`kinetic_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L3>`_
|
||||
`kinetic_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L/&BEGIN_PROVIDER [ double precision, kinetic_ref_bitmask_energy ]/;">`_
|
||||
Energy of the reference bitmask used in Slater rules
|
||||
|
||||
`mono_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L2>`_
|
||||
`mono_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L/&BEGIN_PROVIDER [ double precision, mono_elec_ref_bitmask_energy ]/;">`_
|
||||
Energy of the reference bitmask used in Slater rules
|
||||
|
||||
`nucl_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L4>`_
|
||||
`nucl_elec_ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L/&BEGIN_PROVIDER [ double precision, nucl_elec_ref_bitmask_energy ]/;">`_
|
||||
Energy of the reference bitmask used in Slater rules
|
||||
|
||||
`ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L1>`_
|
||||
`ref_bitmask_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock/ref_bitmask.irp.f#L/BEGIN_PROVIDER [ double precision, ref_bitmask_energy ]/;">`_
|
||||
Energy of the reference bitmask used in Slater rules
|
||||
|
||||
|
||||
|
|
|
|||
95
src/Hartree_Fock/SCF.irp.f
Normal file
95
src/Hartree_Fock/SCF.irp.f
Normal file
|
|
@ -0,0 +1,95 @@
|
|||
BEGIN_PROVIDER [ integer, it_scf ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Number of the current SCF iteration
|
||||
END_DOC
|
||||
it_scf = 0
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, SCF_density_matrices, (ao_num_align,ao_num,2,0:n_it_scf_max) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Density matrices at every SCF iteration
|
||||
END_DOC
|
||||
SCF_density_matrices = 0.d0
|
||||
END_PROVIDER
|
||||
|
||||
subroutine insert_new_SCF_density_matrix
|
||||
implicit none
|
||||
integer :: i,j
|
||||
do j=1,ao_num
|
||||
do i=1,ao_num
|
||||
SCF_density_matrices(i,j,1,it_scf) = HF_density_matrix_ao_alpha(i,j)
|
||||
SCF_density_matrices(i,j,1,0) += HF_density_matrix_ao_alpha(i,j)
|
||||
SCF_density_matrices(i,j,2,it_scf) = HF_density_matrix_ao_beta(i,j)
|
||||
SCF_density_matrices(i,j,2,0) += HF_density_matrix_ao_beta(i,j)
|
||||
enddo
|
||||
enddo
|
||||
end
|
||||
|
||||
subroutine Fock_mo_to_ao(FMO,LDFMO,FAO,LDFAO)
|
||||
implicit none
|
||||
integer, intent(in) :: LDFMO ! size(FMO,1)
|
||||
integer, intent(in) :: LDFAO ! size(FAO,1)
|
||||
double precision, intent(in) :: FMO(LDFMO,*)
|
||||
double precision, intent(out) :: FAO(LDFAO,*)
|
||||
|
||||
double precision, allocatable :: T(:,:), M(:,:)
|
||||
! F_ao = S C F_mo C^t S
|
||||
allocate (T(mo_tot_num_align,mo_tot_num),M(ao_num_align,mo_tot_num))
|
||||
call dgemm('N','N', ao_num,ao_num,ao_num, 1.d0, &
|
||||
ao_overlap, size(ao_overlap,1), &
|
||||
mo_coef, size(mo_coef,1), &
|
||||
0.d0, &
|
||||
M, size(M,1))
|
||||
call dgemm('N','N', ao_num,mo_tot_num,mo_tot_num, 1.d0, &
|
||||
M, size(M,1), &
|
||||
FMO, size(FMO,1), &
|
||||
0.d0, &
|
||||
T, size(T,1))
|
||||
call dgemm('N','T', mo_tot_num,ao_num,mo_tot_num, 1.d0, &
|
||||
T, size(T,1), &
|
||||
mo_coef, size(mo_coef,1), &
|
||||
0.d0, &
|
||||
M, size(M,1))
|
||||
call dgemm('N','N', ao_num,ao_num,ao_num, 1.d0, &
|
||||
M, size(M,1), &
|
||||
ao_overlap, size(ao_overlap,1), &
|
||||
0.d0, &
|
||||
FAO, size(FAO,1))
|
||||
deallocate(T,M)
|
||||
end
|
||||
|
||||
subroutine DIIS_step
|
||||
implicit none
|
||||
integer :: i,j
|
||||
double precision :: c
|
||||
c = 1.d0/dble(it_scf)
|
||||
do j=1,ao_num
|
||||
do i=1,ao_num
|
||||
HF_density_matrix_ao_alpha(i,j) = SCF_density_matrices(i,j,1,0) * c
|
||||
HF_density_matrix_ao_beta (i,j) = SCF_density_matrices(i,j,2,0) * c
|
||||
enddo
|
||||
enddo
|
||||
TOUCH HF_density_matrix_ao_alpha HF_density_matrix_ao_beta
|
||||
|
||||
! call Fock_mo_to_ao(Fock_matrix_mo_alpha, size(Fock_matrix_mo_alpha,1), &
|
||||
! Fock_matrix_alpha_ao, size(Fock_matrix_alpha_ao,1) )
|
||||
! call Fock_mo_to_ao(Fock_matrix_mo_beta, size(Fock_matrix_mo_beta,1), &
|
||||
! Fock_matrix_beta_ao, size(Fock_matrix_beta_ao,1) )
|
||||
! SOFT_TOUCH Fock_matrix_alpha_ao Fock_matrix_beta_ao Fock_matrix_mo_alpha Fock_matrix_mo_beta
|
||||
end
|
||||
|
||||
subroutine scf_iteration
|
||||
implicit none
|
||||
integer :: i,j
|
||||
do i=1,n_it_scf_max
|
||||
it_scf += 1
|
||||
SOFT_TOUCH it_scf
|
||||
mo_coef = eigenvectors_Fock_matrix_mo
|
||||
TOUCH mo_coef
|
||||
call insert_new_SCF_density_matrix
|
||||
call DIIS_step
|
||||
print *, HF_energy
|
||||
enddo
|
||||
end
|
||||
|
|
@ -5,16 +5,52 @@
|
|||
! Diagonal Fock matrix in the MO basis
|
||||
END_DOC
|
||||
|
||||
double precision, allocatable :: R(:,:)
|
||||
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: R
|
||||
integer :: i,j
|
||||
integer :: liwork, lwork, n, info
|
||||
integer, allocatable :: iwork(:)
|
||||
double precision, allocatable :: work(:), F(:,:), S(:,:)
|
||||
|
||||
allocate(R(mo_tot_num_align,mo_tot_num))
|
||||
allocate(F(ao_num_align,ao_num), S(ao_num_align,ao_num) )
|
||||
do j=1,ao_num
|
||||
do i=1,ao_num
|
||||
S(i,j) = ao_overlap(i,j)
|
||||
F(i,j) = Fock_matrix_ao(i,j)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
call lapack_diag(diagonal_Fock_matrix_mo,R,Fock_matrix_mo,size(Fock_matrix_mo,1),&
|
||||
mo_tot_num)
|
||||
n = ao_num
|
||||
lwork = 1+6*n + 2*n*n
|
||||
liwork = 3 + 5*n
|
||||
|
||||
call dgemm('N','N',ao_num,mo_tot_num,mo_tot_num,1.d0,mo_coef,size(mo_coef,1),&
|
||||
R,size(R,1),0.d0,eigenvectors_Fock_matrix_mo,size(eigenvectors_Fock_matrix_mo,1))
|
||||
deallocate(R)
|
||||
allocate(work(lwork), iwork(liwork) )
|
||||
|
||||
lwork = -1
|
||||
liwork = -1
|
||||
call dsygvd(1,'v','u',mo_tot_num,F,size(F,1),S,size(S,1),&
|
||||
diagonal_Fock_matrix_mo, work, lwork, iwork, liwork, info)
|
||||
|
||||
if (info /= 0) then
|
||||
print *, irp_here//' failed'
|
||||
stop 1
|
||||
endif
|
||||
lwork = int(work(1))
|
||||
liwork = iwork(1)
|
||||
deallocate(work,iwork)
|
||||
allocate(work(lwork), iwork(liwork) )
|
||||
|
||||
call dsygvd(1,'v','u',mo_tot_num,F,size(F,1),S,size(S,1),&
|
||||
diagonal_Fock_matrix_mo, work, lwork, iwork, liwork, info)
|
||||
|
||||
if (info /= 0) then
|
||||
print *, irp_here//' failed'
|
||||
stop 1
|
||||
endif
|
||||
do j=1,ao_num
|
||||
do i=1,ao_num
|
||||
eigenvectors_Fock_matrix_mo(i,j) = F(i,j)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
deallocate(work, iwork, F, S)
|
||||
END_PROVIDER
|
||||
|
||||
|
|
|
|||
|
|
@ -1,4 +1,4 @@
|
|||
program scf_iteration
|
||||
program xcf_iteration
|
||||
use bitmasks
|
||||
implicit none
|
||||
double precision :: SCF_energy_before,SCF_energy_after,diag_H_mat_elem,get_mo_bielec_integral
|
||||
|
|
@ -32,6 +32,6 @@ program scf_iteration
|
|||
endif
|
||||
mo_label = "Canonical"
|
||||
TOUCH mo_label mo_coef
|
||||
call save_mos
|
||||
! call save_mos
|
||||
|
||||
end
|
||||
|
|
|
|||
|
|
@ -22,19 +22,19 @@ Documentation
|
|||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
`h_core_guess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/H_CORE_guess.irp.f#L1>`_
|
||||
`h_core_guess <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/H_CORE_guess.irp.f#L/subroutine h_core_guess/;">`_
|
||||
Undocumented
|
||||
|
||||
`ao_ortho_lowdin_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/mo_ortho_lowdin.irp.f#L2>`_
|
||||
`ao_ortho_lowdin_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/mo_ortho_lowdin.irp.f#L/BEGIN_PROVIDER [double precision, ao_ortho_lowdin_coef, (ao_num_align,ao_num)]/;">`_
|
||||
matrix of the coefficients of the mos generated by the
|
||||
orthonormalization by the S^{-1/2} canonical transformation of the aos
|
||||
ao_ortho_lowdin_coef(i,j) = coefficient of the ith ao on the jth ao_ortho_lowdin orbital
|
||||
|
||||
`ao_ortho_lowdin_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/mo_ortho_lowdin.irp.f#L26>`_
|
||||
`ao_ortho_lowdin_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/mo_ortho_lowdin.irp.f#L/BEGIN_PROVIDER [double precision, ao_ortho_lowdin_overlap, (ao_num_align,ao_num)]/;">`_
|
||||
overlap matrix of the ao_ortho_lowdin
|
||||
supposed to be the Identity
|
||||
|
||||
`ao_ortho_lowdin_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/pot_mo_ortho_lowdin_ints.irp.f#L1>`_
|
||||
`ao_ortho_lowdin_nucl_elec_integral <http://github.com/LCPQ/quantum_package/tree/master/src/MOGuess/pot_mo_ortho_lowdin_ints.irp.f#L/BEGIN_PROVIDER [double precision, ao_ortho_lowdin_nucl_elec_integral, (mo_tot_num_align,mo_tot_num)]/;">`_
|
||||
Undocumented
|
||||
|
||||
|
||||
|
|
|
|||
80
src/MOs/cholesky_mo.irp.f
Normal file
80
src/MOs/cholesky_mo.irp.f
Normal file
|
|
@ -0,0 +1,80 @@
|
|||
subroutine cholesky_mo(n,m,P,LDP,C,LDC,tol_in,rank)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Cholesky decomposition of AO Density matrix to
|
||||
! generate MOs
|
||||
END_DOC
|
||||
integer, intent(in) :: n,m, LDC, LDP
|
||||
double precision, intent(in) :: P(LDP,n)
|
||||
double precision, intent(out) :: C(LDC,m)
|
||||
double precision, intent(in) :: tol_in
|
||||
integer, intent(out) :: rank
|
||||
|
||||
integer :: info
|
||||
integer :: i,k
|
||||
integer :: ipiv(n)
|
||||
double precision:: tol
|
||||
double precision, allocatable :: W(:,:), work(:)
|
||||
!DEC$ ATTRIBUTES ALIGN: 32 :: W
|
||||
!DEC$ ATTRIBUTES ALIGN: 32 :: work
|
||||
!DEC$ ATTRIBUTES ALIGN: 32 :: ipiv
|
||||
|
||||
allocate(W(LDC,n),work(2*n))
|
||||
tol=tol_in
|
||||
|
||||
info = 0
|
||||
do i=1,n
|
||||
do k=1,i
|
||||
W(i,k) = P(i,k)
|
||||
enddo
|
||||
do k=i+1,n
|
||||
W(i,k) = 0.
|
||||
enddo
|
||||
enddo
|
||||
call DPSTRF('L', n, W, LDC, ipiv, rank, tol, work, info )
|
||||
do i=1,n
|
||||
do k=1,min(m,rank)
|
||||
C(ipiv(i),k) = W(i,k)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
deallocate(W,work)
|
||||
end
|
||||
|
||||
BEGIN_PROVIDER [ double precision, mo_density_matrix, (mo_tot_num_align, mo_tot_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Density matrix in MO basis
|
||||
END_DOC
|
||||
integer :: i,j,k
|
||||
mo_density_matrix = 0.d0
|
||||
do k=1,mo_tot_num
|
||||
if (mo_occ(k) == 0.d0) then
|
||||
cycle
|
||||
endif
|
||||
do j=1,ao_num
|
||||
do i=1,ao_num
|
||||
mo_density_matrix(i,j) = mo_density_matrix(i,j) + &
|
||||
mo_occ(k) * mo_coef(i,k) * mo_coef(j,k)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, mo_density_matrix_virtual, (mo_tot_num_align, mo_tot_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Density matrix in MO basis (virtual MOs)
|
||||
END_DOC
|
||||
integer :: i,j,k
|
||||
mo_density_matrix_virtual = 0.d0
|
||||
do k=1,mo_tot_num
|
||||
do j=1,ao_num
|
||||
do i=1,ao_num
|
||||
mo_density_matrix_virtual(i,j) = mo_density_matrix_virtual(i,j) + &
|
||||
(2.d0-mo_occ(k)) * mo_coef(i,k) * mo_coef(j,k)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
|
|
@ -1,5 +1,7 @@
|
|||
mo_basis
|
||||
ao_num integer
|
||||
mo_tot_num integer
|
||||
mo_coef double precision (ao_basis_ao_num,mo_basis_mo_tot_num)
|
||||
mo_label character*(64)
|
||||
mo_occ double precision (mo_basis_mo_tot_num)
|
||||
|
||||
|
|
|
|||
|
|
@ -75,3 +75,25 @@ BEGIN_PROVIDER [ double precision, mo_coef_transp, (mo_tot_num_align,ao_num) ]
|
|||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, mo_occ, (mo_tot_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! MO occupation numbers
|
||||
END_DOC
|
||||
PROVIDE ezfio_filename
|
||||
logical :: exists
|
||||
call ezfio_has_mo_basis_mo_occ(exists)
|
||||
if (exists) then
|
||||
call ezfio_get_mo_basis_mo_occ(mo_occ)
|
||||
else
|
||||
mo_occ = 0.d0
|
||||
integer :: i
|
||||
do i=1,elec_beta_num
|
||||
mo_occ(i) = 2.d0
|
||||
enddo
|
||||
do i=elec_beta_num+1,elec_alpha_num
|
||||
mo_occ(i) = 1.d0
|
||||
enddo
|
||||
endif
|
||||
END_PROVIDER
|
||||
|
||||
|
|
|
|||
|
|
@ -82,7 +82,7 @@ Documentation
|
|||
.. Do not edit this section. It was auto-generated from the
|
||||
.. NEEDED_MODULES file.
|
||||
|
||||
`pt2_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/Moller_plesset.irp.f#L1>`_
|
||||
`pt2_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/Moller_plesset.irp.f#L/subroutine pt2_moller_plesset(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,n_st)/;">`_
|
||||
compute the standard Moller-Plesset perturbative first order coefficient and second order energetic contribution
|
||||
.br
|
||||
for the various n_st states.
|
||||
|
|
@ -92,7 +92,7 @@ Documentation
|
|||
e_2_pert(i) = <psi(i)|H|det_pert>^2/(difference of orbital energies)
|
||||
.br
|
||||
|
||||
`pt2_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/epstein_nesbet.irp.f#L1>`_
|
||||
`pt2_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/epstein_nesbet.irp.f#L/subroutine pt2_epstein_nesbet(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st)/;">`_
|
||||
compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
|
||||
.br
|
||||
for the various N_st states.
|
||||
|
|
@ -102,7 +102,7 @@ Documentation
|
|||
e_2_pert(i) = <psi(i)|H|det_pert>^2/( E(i) - <det_pert|H|det_pert> )
|
||||
.br
|
||||
|
||||
`pt2_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/epstein_nesbet.irp.f#L40>`_
|
||||
`pt2_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/epstein_nesbet.irp.f#L/subroutine pt2_epstein_nesbet_2x2(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st)/;">`_
|
||||
compute the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution
|
||||
.br
|
||||
for the various N_st states.
|
||||
|
|
@ -112,20 +112,46 @@ Documentation
|
|||
c_pert(i) = e_2_pert(i)/ <psi(i)|H|det_pert>
|
||||
.br
|
||||
|
||||
`fill_h_apply_buffer_selection <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L1>`_
|
||||
`pt2_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/pert_sc2.irp.f#L/subroutine pt2_epstein_nesbet_SC2_projected(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st)/;">`_
|
||||
compute the Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
|
||||
.br
|
||||
for the various N_st states,
|
||||
.br
|
||||
but with the correction in the denominator
|
||||
.br
|
||||
comming from the interaction of that determinant with all the others determinants
|
||||
.br
|
||||
that can be repeated by repeating all the double excitations
|
||||
.br
|
||||
: you repeat all the correlation energy already taken into account in CI_electronic_energy(1)
|
||||
.br
|
||||
that could be repeated to this determinant.
|
||||
.br
|
||||
In addition, for the perturbative energetic contribution you have the standard second order
|
||||
.br
|
||||
e_2_pert = <psi_i|H|det_pert>^2/(Delta_E)
|
||||
.br
|
||||
and also the purely projected contribution
|
||||
.br
|
||||
H_pert_diag = <HF|H|det_pert> c_pert
|
||||
|
||||
`repeat_all_e_corr <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/pert_sc2.irp.f#L/double precision function repeat_all_e_corr(key_in)/;">`_
|
||||
Undocumented
|
||||
|
||||
`fill_h_apply_buffer_selection <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L/subroutine fill_H_apply_buffer_selection(n_selected,det_buffer,e_2_pert_buffer,coef_pert_buffer, &>`_
|
||||
Fill the H_apply buffer with determiants for the selection
|
||||
|
||||
`remove_small_contributions <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L81>`_
|
||||
`remove_small_contributions <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L/subroutine remove_small_contributions/;">`_
|
||||
Remove determinants with small contributions. N_states is assumed to be
|
||||
provided.
|
||||
|
||||
`selection_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L68>`_
|
||||
`selection_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L/BEGIN_PROVIDER [ double precision, selection_criterion ]/;">`_
|
||||
Threshold to select determinants. Set by selection routines.
|
||||
|
||||
`selection_criterion_factor <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L70>`_
|
||||
`selection_criterion_factor <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L/&BEGIN_PROVIDER [ double precision, selection_criterion_factor ]/;">`_
|
||||
Threshold to select determinants. Set by selection routines.
|
||||
|
||||
`selection_criterion_min <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L69>`_
|
||||
`selection_criterion_min <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L/&BEGIN_PROVIDER [ double precision, selection_criterion_min ]/;">`_
|
||||
Threshold to select determinants. Set by selection routines.
|
||||
|
||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user