mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-26 15:12:14 +02:00
Changed psi_svd into psi_bilinear
This commit is contained in:
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@ -23,7 +23,7 @@ Documentation
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.. Do not edit this section. It was auto-generated from the
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.. by the `update_README.py` script.
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`apply_excitation_operator <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_dress.irp.f#L138>`_
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`apply_excitation_operator <http://github.com/LCPQ/quantum_package/tree/master/src/MRCC_Utils_new/mrcc_dress.irp.f#L132>`_
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Undocumented
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@ -13,11 +13,11 @@ Documentation
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.. Do not edit this section. It was auto-generated from the
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.. by the `update_README.py` script.
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`get_index_in_psi_ref_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L136>`_
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`get_index_in_psi_ref_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L140>`_
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Returns the index of the determinant in the ``psi_ref_sorted_bit`` array
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`h_matrix_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L70>`_
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`h_matrix_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L74>`_
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Undocumented
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@ -32,16 +32,25 @@ Documentation
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Set of determinants which are not part of the reference, defined from the application
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of the reference bitmask on the determinants.
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idx_non_ref gives the indice of the determinant in psi_det.
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idx_non_ref_rev gives the reverse.
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`is_in_psi_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L122>`_
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True if the determinant ``det`` is in the wave function
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`n_det_non_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L21>`_
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`idx_non_ref_rev <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L21>`_
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Set of determinants which are not part of the reference, defined from the application
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of the reference bitmask on the determinants.
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idx_non_ref gives the indice of the determinant in psi_det.
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idx_non_ref_rev gives the reverse.
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`is_in_psi_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L126>`_
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True if the determinant ``det`` is in the wave function
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`n_det_non_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L22>`_
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Set of determinants which are not part of the reference, defined from the application
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of the reference bitmask on the determinants.
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idx_non_ref gives the indice of the determinant in psi_det.
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idx_non_ref_rev gives the reverse.
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`particles_operators <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_excitations_operators.irp.f#L4>`_
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@ -51,7 +60,7 @@ Documentation
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been done going from psi_ref to psi_non_ref
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`psi_coef_ref_diagonalized <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L82>`_
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`psi_coef_ref_diagonalized <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L86>`_
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Undocumented
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@ -59,20 +68,22 @@ Documentation
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Set of determinants which are not part of the reference, defined from the application
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of the reference bitmask on the determinants.
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idx_non_ref gives the indice of the determinant in psi_det.
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idx_non_ref_rev gives the reverse.
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`psi_non_ref_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L19>`_
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Set of determinants which are not part of the reference, defined from the application
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of the reference bitmask on the determinants.
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idx_non_ref gives the indice of the determinant in psi_det.
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idx_non_ref_rev gives the reverse.
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`psi_non_ref_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L58>`_
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`psi_non_ref_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L62>`_
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Reference determinants sorted to accelerate the search of a random determinant in the wave
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function.
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`psi_non_ref_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L57>`_
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`psi_non_ref_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L61>`_
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Reference determinants sorted to accelerate the search of a random determinant in the wave
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function.
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@ -82,11 +93,11 @@ Documentation
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function.
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`psi_ref_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L101>`_
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`psi_ref_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L105>`_
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Undocumented
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`psi_ref_energy_diagonalized <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L83>`_
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`psi_ref_energy_diagonalized <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L87>`_
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Undocumented
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@ -141,8 +141,9 @@ Documentation
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After calling this subroutine, N_det, psi_det and psi_coef need to be touched
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`create_wf_of_psi_svd_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L415>`_
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Matrix of wf coefficients. Outer product of alpha and beta determinants
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`create_wf_of_psi_bilinear_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L417>`_
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Generate a wave function containing all possible products
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of alpha and beta determinants
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`davidson_converged <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L382>`_
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@ -233,10 +234,6 @@ Documentation
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Return an integer*8 corresponding to a determinant index for searching
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`det_svd <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/det_svd.irp.f#L1>`_
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Computes the SVD of the Alpha x Beta determinant coefficient matrix
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`det_to_occ_pattern <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/occ_pattern.irp.f#L2>`_
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Transform a determinant to an occupation pattern
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@ -347,7 +344,7 @@ Documentation
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Determinants are taken from the psi_det_sorted_ab array
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`generate_all_alpha_beta_det_products <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L469>`_
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`generate_all_alpha_beta_det_products <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L472>`_
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Create a wave function from all possible alpha x beta determinants
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@ -633,6 +630,26 @@ Documentation
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Wave function sorted by determinants contribution to the norm (state-averaged)
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`psi_bilinear_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L400>`_
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Coefficient matrix if the wave function is expressed in a bilinear form :
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D_a^t C D_b
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`psi_bilinear_matrix_columns <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L362>`_
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Sparse coefficient matrix if the wave function is expressed in a bilinear form :
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D_a^t C D_b
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`psi_bilinear_matrix_rows <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L361>`_
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Sparse coefficient matrix if the wave function is expressed in a bilinear form :
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D_a^t C D_b
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`psi_bilinear_matrix_values <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L360>`_
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Sparse coefficient matrix if the wave function is expressed in a bilinear form :
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D_a^t C D_b
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`psi_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/psi_cas.irp.f#L3>`_
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CAS wave function, defined from the application of the CAS bitmask on the
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determinants. idx_cas gives the indice of the CAS determinant in psi_det.
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@ -774,34 +791,6 @@ Documentation
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psi_occ_pattern(:,2,j) = jth occ_pattern of the wave function : represent all the double occupation
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`psi_svd_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L509>`_
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SVD wave function
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`psi_svd_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L510>`_
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SVD wave function
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`psi_svd_coefs <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L511>`_
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SVD wave function
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`psi_svd_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L399>`_
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Matrix of wf coefficients. Outer product of alpha and beta determinants
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`psi_svd_matrix_columns <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L362>`_
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Matrix of wf coefficients. Outer product of alpha and beta determinants
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`psi_svd_matrix_rows <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L361>`_
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Matrix of wf coefficients. Outer product of alpha and beta determinants
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`psi_svd_matrix_values <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/spindeterminants.irp.f#L360>`_
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Matrix of wf coefficients. Outer product of alpha and beta determinants
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`put_gess <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/guess_triplet.irp.f#L1>`_
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Undocumented
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@ -1,61 +0,0 @@
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program det_svd
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implicit none
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BEGIN_DOC
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! Computes the SVD of the Alpha x Beta determinant coefficient matrix
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END_DOC
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integer :: i,j,k
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read_wf = .True.
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TOUCH read_wf
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print *, 'SVD matrix before filling'
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print *, '========================='
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print *, ''
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print *, 'N_det = ', N_det
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print *, 'N_det_alpha = ', N_det_alpha_unique
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print *, 'N_det_beta = ', N_det_beta_unique
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print *, ''
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! do i=1,N_det_alpha_unique
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! do j=1,N_det_beta_unique
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! print *, i,j,psi_svd_matrix(i,j,:)
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! enddo
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! enddo
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print *, ''
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print *, 'Energy = ', ci_energy
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print *, ''
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print *, psi_svd_coefs(1:20,1)
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call generate_all_alpha_beta_det_products
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print *, ''
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print *, 'Energy = ', ci_energy
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print *, ''
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print *, 'SVD matrix after filling'
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print *, '========================'
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print *, ''
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print *, 'N_det = ', N_det
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print *, 'N_det_alpha = ', N_det_alpha_unique
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print *, 'N_det_beta = ', N_det_beta_unique
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print *, ''
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print *, ''
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call diagonalize_ci
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print *, 'Energy = ', ci_energy
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do i=1,N_det_alpha_unique
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do j=1,N_det_beta_unique
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do k=1,N_states
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if (dabs(psi_svd_matrix(i,j,k)) < 1.d-15) then
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psi_svd_matrix(i,j,k) = 0.d0
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endif
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enddo
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enddo
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enddo
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print *, ''
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print *, psi_svd_coefs(1:20,1)
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call save_wavefunction
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end
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@ -344,9 +344,9 @@ subroutine write_spindeterminants
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call ezfio_set_spindeterminants_psi_det_beta(psi_det_beta_unique)
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deallocate(tmpdet)
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call ezfio_set_spindeterminants_psi_coef_matrix_values(psi_svd_matrix_values)
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call ezfio_set_spindeterminants_psi_coef_matrix_rows(psi_svd_matrix_rows)
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call ezfio_set_spindeterminants_psi_coef_matrix_columns(psi_svd_matrix_columns)
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call ezfio_set_spindeterminants_psi_coef_matrix_values(psi_bilinear_matrix_values)
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call ezfio_set_spindeterminants_psi_coef_matrix_rows(psi_bilinear_matrix_rows)
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call ezfio_set_spindeterminants_psi_coef_matrix_columns(psi_bilinear_matrix_columns)
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end
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@ -357,13 +357,14 @@ end
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! !
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!==============================================================================!
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BEGIN_PROVIDER [ double precision, psi_svd_matrix_values, (N_det,N_states) ]
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&BEGIN_PROVIDER [ integer, psi_svd_matrix_rows, (N_det) ]
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&BEGIN_PROVIDER [ integer, psi_svd_matrix_columns, (N_det) ]
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BEGIN_PROVIDER [ double precision, psi_bilinear_matrix_values, (N_det,N_states) ]
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&BEGIN_PROVIDER [ integer, psi_bilinear_matrix_rows, (N_det) ]
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&BEGIN_PROVIDER [ integer, psi_bilinear_matrix_columns, (N_det) ]
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use bitmasks
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implicit none
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BEGIN_DOC
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! Matrix of wf coefficients. Outer product of alpha and beta determinants
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! Sparse coefficient matrix if the wave function is expressed in a bilinear form :
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! D_a^t C D_b
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END_DOC
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integer :: i,j,k, l
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integer(bit_kind) :: tmp_det(N_int,2)
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@ -382,41 +383,43 @@ BEGIN_PROVIDER [ double precision, psi_svd_matrix_values, (N_det,N_states) ]
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j = get_index_in_psi_det_beta_unique (psi_det(1,2,k),N_int)
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do l=1,N_states
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psi_svd_matrix_values(k,l) = psi_coef(k,l)
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psi_bilinear_matrix_values(k,l) = psi_coef(k,l)
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enddo
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psi_svd_matrix_rows(k) = i
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psi_svd_matrix_columns(k) = j
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psi_bilinear_matrix_rows(k) = i
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psi_bilinear_matrix_columns(k) = j
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to_sort(k) = N_det_alpha_unique * (j-1) + i
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iorder(k) = k
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enddo
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call isort(to_sort, iorder, N_det)
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call iset_order(psi_svd_matrix_rows,iorder,N_det)
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call iset_order(psi_svd_matrix_columns,iorder,N_det)
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call dset_order(psi_svd_matrix_values,iorder,N_det)
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call iset_order(psi_bilinear_matrix_rows,iorder,N_det)
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call iset_order(psi_bilinear_matrix_columns,iorder,N_det)
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call dset_order(psi_bilinear_matrix_values,iorder,N_det)
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deallocate(iorder,to_sort)
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, psi_svd_matrix, (N_det_alpha_unique,N_det_beta_unique,N_states) ]
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BEGIN_PROVIDER [ double precision, psi_bilinear_matrix, (N_det_alpha_unique,N_det_beta_unique,N_states) ]
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implicit none
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BEGIN_DOC
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! Matrix of wf coefficients. Outer product of alpha and beta determinants
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! Coefficient matrix if the wave function is expressed in a bilinear form :
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! D_a^t C D_b
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END_DOC
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integer :: i,j,k,istate
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psi_svd_matrix = 0.d0
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psi_bilinear_matrix = 0.d0
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do k=1,N_det
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i = psi_svd_matrix_rows(k)
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j = psi_svd_matrix_columns(k)
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i = psi_bilinear_matrix_rows(k)
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j = psi_bilinear_matrix_columns(k)
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do istate=1,N_states
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psi_svd_matrix(i,j,istate) = psi_svd_matrix_values(k,istate)
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psi_bilinear_matrix(i,j,istate) = psi_bilinear_matrix_values(k,istate)
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enddo
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enddo
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END_PROVIDER
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subroutine create_wf_of_psi_svd_matrix
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subroutine create_wf_of_psi_bilinear_matrix
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use bitmasks
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implicit none
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BEGIN_DOC
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! Matrix of wf coefficients. Outer product of alpha and beta determinants
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! Generate a wave function containing all possible products
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! of alpha and beta determinants
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END_DOC
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integer :: i,j,k
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integer(bit_kind) :: tmp_det(N_int,2)
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@ -437,8 +440,8 @@ subroutine create_wf_of_psi_svd_matrix
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idx = get_index_in_psi_det_sorted_bit(tmp_det,N_int)
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if (idx > 0) then
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do k=1,N_states
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psi_coef_sorted_bit(idx,k) = psi_svd_matrix(i,j,k)
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norm(k) += psi_svd_matrix(i,j,k)
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psi_coef_sorted_bit(idx,k) = psi_bilinear_matrix(i,j,k)
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norm(k) += psi_bilinear_matrix(i,j,k)
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enddo
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endif
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enddo
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|
|
@ -506,51 +509,4 @@ subroutine generate_all_alpha_beta_det_products
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SOFT_TOUCH psi_det psi_coef N_det
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end
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||||
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BEGIN_PROVIDER [ double precision, psi_svd_alpha, (N_det_alpha_unique,N_det_alpha_unique,N_states) ]
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&BEGIN_PROVIDER [ double precision, psi_svd_beta , (N_det_beta_unique,N_det_beta_unique,N_states) ]
|
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&BEGIN_PROVIDER [ double precision, psi_svd_coefs, (N_det_beta_unique,N_states) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! SVD wave function
|
||||
END_DOC
|
||||
|
||||
integer :: lwork, info, istate
|
||||
double precision, allocatable :: work(:), tmp(:,:), copy(:,:)
|
||||
allocate (work(1),tmp(N_det_beta_unique,N_det_beta_unique), &
|
||||
copy(size(psi_svd_matrix,1),size(psi_svd_matrix,2)))
|
||||
|
||||
do istate = 1,N_states
|
||||
copy(:,:) = psi_svd_matrix(:,:,istate)
|
||||
lwork=-1
|
||||
call dgesvd('A','A', N_det_alpha_unique, N_det_beta_unique, &
|
||||
copy, size(copy,1), &
|
||||
psi_svd_coefs(1,istate), psi_svd_alpha(1,1,istate), &
|
||||
size(psi_svd_alpha,1), &
|
||||
tmp, size(psi_svd_beta,2), &
|
||||
work, lwork, info)
|
||||
lwork = work(1)
|
||||
deallocate(work)
|
||||
allocate(work(lwork))
|
||||
call dgesvd('A','A', N_det_alpha_unique, N_det_beta_unique, &
|
||||
copy, size(copy,1), &
|
||||
psi_svd_coefs(1,istate), psi_svd_alpha(1,1,istate), &
|
||||
size(psi_svd_alpha,1), &
|
||||
tmp, size(psi_svd_beta,2), &
|
||||
work, lwork, info)
|
||||
deallocate(work)
|
||||
if (info /= 0) then
|
||||
print *, irp_here//': error in det SVD'
|
||||
stop 1
|
||||
endif
|
||||
integer :: i,j
|
||||
do j=1,N_det_beta_unique
|
||||
do i=1,N_det_beta_unique
|
||||
psi_svd_beta(i,j,istate) = tmp(j,i)
|
||||
enddo
|
||||
enddo
|
||||
deallocate(tmp,copy)
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user