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Accelerated spindeterminants
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@ -90,10 +90,6 @@ Documentation
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`connected_to_ref_by_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L253>`_
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`connected_to_ref_by_mono <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L253>`_
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Undocumented
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Undocumented
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`det_is_not_or_may_be_in_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L359>`_
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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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`det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L1>`_
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`det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L1>`_
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Return an integer*8 corresponding to a determinant index for searching
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Return an integer*8 corresponding to a determinant index for searching
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@ -103,9 +99,6 @@ Documentation
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`is_in_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L34>`_
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`is_in_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L34>`_
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True if the determinant ``det`` is in the wave function
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True if the determinant ``det`` is in the wave function
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`key_pattern_not_in_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L393>`_
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Min and max values of the integers of the keys of the reference
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`occ_pattern_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L17>`_
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`occ_pattern_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/connected_to_ref.irp.f#L17>`_
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Return an integer*8 corresponding to a determinant index for searching
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Return an integer*8 corresponding to a determinant index for searching
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@ -200,16 +193,10 @@ Documentation
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`det_svd <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/det_svd.irp.f#L1>`_
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`det_svd <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/det_svd.irp.f#L1>`_
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Computes the SVD of the Alpha x Beta determinant coefficient matrix
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Computes the SVD of the Alpha x Beta determinant coefficient matrix
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`create_wf_of_psi_svd_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L741>`_
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`filter_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L426>`_
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Matrix of wf coefficients. Outer product of alpha and beta determinants
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`filter_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L552>`_
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Returns a determinant with only the 3 highest electrons
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Returns a determinant with only the 3 highest electrons
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`generate_all_alpha_beta_det_products <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L796>`_
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`int_of_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L391>`_
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Create a wave function from all possible alpha x beta determinants
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`int_of_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L517>`_
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Returns an integer*8 as :
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Returns an integer*8 as :
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.br
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.br
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|_<--- 21 bits ---><--- 21 bits ---><--- 21 bits --->|
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|_<--- 21 bits ---><--- 21 bits ---><--- 21 bits --->|
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@ -226,32 +213,26 @@ Documentation
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`n_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L3>`_
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`n_det <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L3>`_
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Number of determinants in the wave function
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Number of determinants in the wave function
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`n_det_alpha_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L348>`_
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Unique alpha determinants
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`n_det_beta_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L385>`_
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Unique beta determinants
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`psi_average_norm_contrib <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L276>`_
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`psi_average_norm_contrib <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L276>`_
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Contribution of determinants to the state-averaged density
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Contribution of determinants to the state-averaged density
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`psi_average_norm_contrib_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L432>`_
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`psi_average_norm_contrib_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L306>`_
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Wave function sorted by determinants contribution to the norm (state-averaged)
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Wave function sorted by determinants contribution to the norm (state-averaged)
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`psi_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L230>`_
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`psi_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L230>`_
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The wave function coefficients. Initialized with Hartree-Fock if the EZFIO file
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The wave function coefficients. Initialized with Hartree-Fock if the EZFIO file
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is empty
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is empty
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`psi_coef_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L431>`_
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`psi_coef_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L305>`_
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Wave function sorted by determinants contribution to the norm (state-averaged)
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Wave function sorted by determinants contribution to the norm (state-averaged)
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`psi_coef_sorted_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L579>`_
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`psi_coef_sorted_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L453>`_
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Determinants on which we apply <i|H|j>.
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Determinants on which we apply <i|H|j>.
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They are sorted by the 3 highest electrons in the alpha part,
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They are sorted by the 3 highest electrons in the alpha part,
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then by the 3 highest electrons in the beta part to accelerate
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then by the 3 highest electrons in the beta part to accelerate
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the research of connected determinants.
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the research of connected determinants.
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`psi_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L462>`_
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`psi_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L336>`_
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Determinants on which we apply <i|H|psi> for perturbation.
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Determinants on which we apply <i|H|psi> for perturbation.
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They are sorted by determinants interpreted as integers. Useful
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They are sorted by determinants interpreted as integers. Useful
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to accelerate the search of a random determinant in the wave
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to accelerate the search of a random determinant in the wave
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@ -261,80 +242,53 @@ Documentation
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The wave function determinants. Initialized with Hartree-Fock if the EZFIO file
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The wave function determinants. Initialized with Hartree-Fock if the EZFIO file
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is empty
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is empty
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`psi_det_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L319>`_
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List of alpha determinants of psi_det
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`psi_det_alpha_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L347>`_
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Unique alpha determinants
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`psi_det_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L333>`_
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List of beta determinants of psi_det
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`psi_det_beta_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L384>`_
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Unique beta determinants
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`psi_det_size <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L47>`_
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`psi_det_size <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L47>`_
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Size of the psi_det/psi_coef arrays
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Size of the psi_det/psi_coef arrays
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`psi_det_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L430>`_
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`psi_det_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L304>`_
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Wave function sorted by determinants contribution to the norm (state-averaged)
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Wave function sorted by determinants contribution to the norm (state-averaged)
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`psi_det_sorted_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L578>`_
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`psi_det_sorted_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L452>`_
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Determinants on which we apply <i|H|j>.
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Determinants on which we apply <i|H|j>.
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They are sorted by the 3 highest electrons in the alpha part,
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They are sorted by the 3 highest electrons in the alpha part,
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then by the 3 highest electrons in the beta part to accelerate
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then by the 3 highest electrons in the beta part to accelerate
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the research of connected determinants.
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the research of connected determinants.
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`psi_det_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L461>`_
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`psi_det_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L335>`_
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Determinants on which we apply <i|H|psi> for perturbation.
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Determinants on which we apply <i|H|psi> for perturbation.
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They are sorted by determinants interpreted as integers. Useful
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They are sorted by determinants interpreted as integers. Useful
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to accelerate the search of a random determinant in the wave
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to accelerate the search of a random determinant in the wave
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function.
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function.
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`psi_det_sorted_next_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L580>`_
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`psi_det_sorted_next_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L454>`_
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Determinants on which we apply <i|H|j>.
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Determinants on which we apply <i|H|j>.
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They are sorted by the 3 highest electrons in the alpha part,
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They are sorted by the 3 highest electrons in the alpha part,
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then by the 3 highest electrons in the beta part to accelerate
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then by the 3 highest electrons in the beta part to accelerate
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the research of connected determinants.
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the research of connected determinants.
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`psi_svd_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L826>`_
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`read_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L583>`_
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SVD wave function
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`psi_svd_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L827>`_
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SVD wave function
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`psi_svd_coefs <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L828>`_
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SVD wave function
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`psi_svd_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L709>`_
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Matrix of wf coefficients. Outer product of alpha and beta determinants
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`read_dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L880>`_
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Reads the determinants from the EZFIO file
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Reads the determinants from the EZFIO file
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`save_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L927>`_
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`save_wavefunction <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L630>`_
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Save the wave function into the EZFIO file
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Save the wave function into the EZFIO file
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`save_wavefunction_general <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L946>`_
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`save_wavefunction_general <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L649>`_
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Save the wave function into the EZFIO file
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Save the wave function into the EZFIO file
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`save_wavefunction_unsorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L937>`_
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`save_wavefunction_unsorted <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L640>`_
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Save the wave function into the EZFIO file
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Save the wave function into the EZFIO file
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`sort_dets_by_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L600>`_
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`sort_dets_by_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L474>`_
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Determinants on which we apply <i|H|j>.
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Determinants on which we apply <i|H|j>.
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They are sorted by the 3 highest electrons in the alpha part,
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They are sorted by the 3 highest electrons in the alpha part,
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then by the 3 highest electrons in the beta part to accelerate
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then by the 3 highest electrons in the beta part to accelerate
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the research of connected determinants.
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the research of connected determinants.
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`sort_dets_by_det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L475>`_
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`sort_dets_by_det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L349>`_
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Determinants are sorted are sorted according to their det_search_key.
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Determinants are sorted are sorted according to their det_search_key.
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Useful to accelerate the search of a random determinant in the wave
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Useful to accelerate the search of a random determinant in the wave
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function.
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function.
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`spin_det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants.irp.f#L303>`_
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Return an integer*8 corresponding to a determinant index for searching
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`double_exc_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants_bitmasks.irp.f#L40>`_
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`double_exc_bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/determinants_bitmasks.irp.f#L40>`_
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double_exc_bitmask(:,1,i) is the bitmask for holes of excitation 1
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double_exc_bitmask(:,1,i) is the bitmask for holes of excitation 1
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double_exc_bitmask(:,2,i) is the bitmask for particles of excitation 1
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double_exc_bitmask(:,2,i) is the bitmask for particles of excitation 1
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@ -675,7 +629,61 @@ Documentation
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`n_con_int <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L1131>`_
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`n_con_int <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/slater_rules.irp.f#L1131>`_
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Number of integers to represent the connections between determinants
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Number of integers to represent the connections between determinants
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`write_spindeterminants <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L1>`_
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`create_wf_of_psi_svd_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L473>`_
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Matrix of wf coefficients. Outer product of alpha and beta determinants
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`generate_all_alpha_beta_det_products <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L528>`_
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Create a wave function from all possible alpha x beta determinants
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`get_index_in_psi_det_alpha_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L131>`_
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Returns the index of the determinant in the ``psi_det_alpha_unique`` array
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`get_index_in_psi_det_beta_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L212>`_
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Returns the index of the determinant in the ``psi_det_beta_unique`` array
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`n_det_alpha_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L54>`_
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Unique alpha determinants
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`n_det_beta_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L91>`_
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Unique beta determinants
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`psi_det_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L25>`_
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List of alpha determinants of psi_det
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`psi_det_alpha_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L53>`_
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Unique alpha determinants
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`psi_det_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L39>`_
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List of beta determinants of psi_det
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`psi_det_beta_unique <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L90>`_
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Unique beta determinants
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`psi_svd_alpha <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L568>`_
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SVD wave function
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`psi_svd_beta <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L569>`_
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SVD wave function
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`psi_svd_coefs <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L570>`_
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SVD wave function
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`psi_svd_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L457>`_
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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/Dets/spindeterminants.irp.f#L398>`_
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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/Dets/spindeterminants.irp.f#L397>`_
|
||||||
|
Matrix of wf coefficients. Outer product of alpha and beta determinants
|
||||||
|
|
||||||
|
`psi_svd_matrix_values <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L396>`_
|
||||||
|
Matrix of wf coefficients. Outer product of alpha and beta determinants
|
||||||
|
|
||||||
|
`spin_det_search_key <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L9>`_
|
||||||
|
Return an integer*8 corresponding to a determinant index for searching
|
||||||
|
|
||||||
|
`write_spindeterminants <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/spindeterminants.irp.f#L294>`_
|
||||||
Undocumented
|
Undocumented
|
||||||
|
|
||||||
`cisd <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/truncate_wf.irp.f#L1>`_
|
`cisd <http://github.com/LCPQ/quantum_package/tree/master/src/Dets/truncate_wf.irp.f#L1>`_
|
||||||
|
|||||||
@ -162,7 +162,7 @@ integer function connected_to_ref(key,keys,Nint,N_past_in,Ndet)
|
|||||||
integer :: N_past
|
integer :: N_past
|
||||||
integer :: i, l
|
integer :: i, l
|
||||||
integer :: degree_x2
|
integer :: degree_x2
|
||||||
logical :: det_is_not_or_may_be_in_ref, t
|
logical :: t
|
||||||
double precision :: hij_elec
|
double precision :: hij_elec
|
||||||
|
|
||||||
! output : 0 : not connected
|
! output : 0 : not connected
|
||||||
@ -260,7 +260,7 @@ integer function connected_to_ref_by_mono(key,keys,Nint,N_past_in,Ndet)
|
|||||||
integer :: N_past
|
integer :: N_past
|
||||||
integer :: i, l
|
integer :: i, l
|
||||||
integer :: degree_x2
|
integer :: degree_x2
|
||||||
logical :: det_is_not_or_may_be_in_ref, t
|
logical :: t
|
||||||
double precision :: hij_elec
|
double precision :: hij_elec
|
||||||
|
|
||||||
! output : 0 : not connected
|
! output : 0 : not connected
|
||||||
@ -355,66 +355,3 @@ integer function connected_to_ref_by_mono(key,keys,Nint,N_past_in,Ndet)
|
|||||||
end
|
end
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
logical function det_is_not_or_may_be_in_ref(key,Nint)
|
|
||||||
use bitmasks
|
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
|
||||||
! If true, det is not in ref
|
|
||||||
! If false, det may be in ref
|
|
||||||
END_DOC
|
|
||||||
integer, intent(in) :: Nint
|
|
||||||
integer(bit_kind), intent(in) :: key(Nint,2)
|
|
||||||
integer(bit_kind) :: key_int
|
|
||||||
integer*1 :: key_short(bit_kind)
|
|
||||||
!DIR$ ATTRIBUTES ALIGN : 32 :: key_short
|
|
||||||
equivalence (key_int,key_short)
|
|
||||||
|
|
||||||
integer :: i, ispin, k
|
|
||||||
|
|
||||||
det_is_not_or_may_be_in_ref = .False.
|
|
||||||
do ispin=1,2
|
|
||||||
do i=1,Nint
|
|
||||||
key_int = key(i,ispin)
|
|
||||||
do k=1,bit_kind
|
|
||||||
det_is_not_or_may_be_in_ref = &
|
|
||||||
det_is_not_or_may_be_in_ref .or. &
|
|
||||||
key_pattern_not_in_ref(key_short(k), i, ispin)
|
|
||||||
enddo
|
|
||||||
if(det_is_not_or_may_be_in_ref) then
|
|
||||||
return
|
|
||||||
endif
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
|
|
||||||
end
|
|
||||||
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ logical, key_pattern_not_in_ref, (-128:127,N_int,2) ]
|
|
||||||
use bitmasks
|
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
|
||||||
! Min and max values of the integers of the keys of the reference
|
|
||||||
END_DOC
|
|
||||||
|
|
||||||
integer :: i, j, ispin
|
|
||||||
integer(bit_kind) :: key
|
|
||||||
integer*1 :: key_short(bit_kind)
|
|
||||||
equivalence (key,key_short)
|
|
||||||
integer :: idx, k
|
|
||||||
|
|
||||||
key_pattern_not_in_ref = .True.
|
|
||||||
|
|
||||||
do j=1,N_det
|
|
||||||
do ispin=1,2
|
|
||||||
do i=1,N_int
|
|
||||||
key = psi_det(i,ispin,j)
|
|
||||||
do k=1,bit_kind
|
|
||||||
key_pattern_not_in_ref( key_short(k), i, ispin ) = .False.
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
|
|
||||||
END_PROVIDER
|
|
||||||
|
|
||||||
|
|||||||
@ -294,132 +294,6 @@ END_PROVIDER
|
|||||||
|
|
||||||
|
|
||||||
|
|
||||||
!==============================================================================!
|
|
||||||
! !
|
|
||||||
! Independent alpha/beta parts !
|
|
||||||
! !
|
|
||||||
!==============================================================================!
|
|
||||||
|
|
||||||
integer*8 function spin_det_search_key(det,Nint)
|
|
||||||
use bitmasks
|
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
|
||||||
! Return an integer*8 corresponding to a determinant index for searching
|
|
||||||
END_DOC
|
|
||||||
integer, intent(in) :: Nint
|
|
||||||
integer(bit_kind), intent(in) :: det(Nint)
|
|
||||||
integer :: i
|
|
||||||
spin_det_search_key = det(1)
|
|
||||||
do i=2,Nint
|
|
||||||
spin_det_search_key = ieor(spin_det_search_key,det(i))
|
|
||||||
enddo
|
|
||||||
end
|
|
||||||
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ integer(bit_kind), psi_det_alpha, (N_int,psi_det_size) ]
|
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
|
||||||
! List of alpha determinants of psi_det
|
|
||||||
END_DOC
|
|
||||||
integer :: i,k
|
|
||||||
|
|
||||||
do i=1,N_det
|
|
||||||
do k=1,N_int
|
|
||||||
psi_det_alpha(k,i) = psi_det(k,1,i)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
END_PROVIDER
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ integer(bit_kind), psi_det_beta, (N_int,psi_det_size) ]
|
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
|
||||||
! List of beta determinants of psi_det
|
|
||||||
END_DOC
|
|
||||||
integer :: i,k
|
|
||||||
|
|
||||||
do i=1,N_det
|
|
||||||
do k=1,N_int
|
|
||||||
psi_det_beta(k,i) = psi_det(k,2,i)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
END_PROVIDER
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ integer(bit_kind), psi_det_alpha_unique, (N_int,psi_det_size) ]
|
|
||||||
&BEGIN_PROVIDER [ integer, N_det_alpha_unique ]
|
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
|
||||||
! Unique alpha determinants
|
|
||||||
END_DOC
|
|
||||||
|
|
||||||
integer :: i,k
|
|
||||||
integer, allocatable :: iorder(:)
|
|
||||||
integer*8, allocatable :: bit_tmp(:)
|
|
||||||
integer*8 :: last_key
|
|
||||||
integer*8, external :: spin_det_search_key
|
|
||||||
|
|
||||||
allocate ( iorder(N_det), bit_tmp(N_det))
|
|
||||||
|
|
||||||
do i=1,N_det
|
|
||||||
iorder(i) = i
|
|
||||||
bit_tmp(i) = spin_det_search_key(psi_det_alpha(1,i),N_int)
|
|
||||||
enddo
|
|
||||||
|
|
||||||
call i8sort(bit_tmp,iorder,N_det)
|
|
||||||
|
|
||||||
N_det_alpha_unique = 0
|
|
||||||
last_key = 0_8
|
|
||||||
do i=1,N_det
|
|
||||||
if (bit_tmp(i) /= last_key) then
|
|
||||||
last_key = bit_tmp(i)
|
|
||||||
N_det_alpha_unique += 1
|
|
||||||
do k=1,N_int
|
|
||||||
psi_det_alpha_unique(k,N_det_alpha_unique) = psi_det_alpha(k,iorder(i))
|
|
||||||
enddo
|
|
||||||
endif
|
|
||||||
enddo
|
|
||||||
|
|
||||||
deallocate (iorder, bit_tmp)
|
|
||||||
END_PROVIDER
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ integer(bit_kind), psi_det_beta_unique, (N_int,psi_det_size) ]
|
|
||||||
&BEGIN_PROVIDER [ integer, N_det_beta_unique ]
|
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
|
||||||
! Unique beta determinants
|
|
||||||
END_DOC
|
|
||||||
|
|
||||||
integer :: i,k
|
|
||||||
integer, allocatable :: iorder(:)
|
|
||||||
integer*8, allocatable :: bit_tmp(:)
|
|
||||||
integer*8 :: last_key
|
|
||||||
integer*8, external :: spin_det_search_key
|
|
||||||
|
|
||||||
allocate ( iorder(N_det), bit_tmp(N_det))
|
|
||||||
|
|
||||||
do i=1,N_det
|
|
||||||
iorder(i) = i
|
|
||||||
bit_tmp(i) = spin_det_search_key(psi_det_beta(1,i),N_int)
|
|
||||||
enddo
|
|
||||||
|
|
||||||
call i8sort(bit_tmp,iorder,N_det)
|
|
||||||
|
|
||||||
N_det_beta_unique = 0
|
|
||||||
last_key = 0_8
|
|
||||||
do i=1,N_det
|
|
||||||
if (bit_tmp(i) /= last_key) then
|
|
||||||
last_key = bit_tmp(i)
|
|
||||||
N_det_beta_unique += 1
|
|
||||||
do k=1,N_int
|
|
||||||
psi_det_beta_unique(k,N_det_beta_unique) = psi_det_beta(k,iorder(i))
|
|
||||||
enddo
|
|
||||||
endif
|
|
||||||
enddo
|
|
||||||
|
|
||||||
deallocate (iorder, bit_tmp)
|
|
||||||
END_PROVIDER
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
!==============================================================================!
|
!==============================================================================!
|
||||||
! !
|
! !
|
||||||
! Sorting providers !
|
! Sorting providers !
|
||||||
@ -700,193 +574,6 @@ subroutine sort_dets_by_3_highest_electrons(det_in,coef_in,det_out,coef_out, &
|
|||||||
|
|
||||||
end
|
end
|
||||||
|
|
||||||
!==============================================================================!
|
|
||||||
! !
|
|
||||||
! Alpha x Beta Matrix !
|
|
||||||
! !
|
|
||||||
!==============================================================================!
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, psi_svd_matrix, (N_det_alpha_unique,N_det_beta_unique,N_states) ]
|
|
||||||
use bitmasks
|
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
|
||||||
! Matrix of wf coefficients. Outer product of alpha and beta determinants
|
|
||||||
END_DOC
|
|
||||||
integer :: i,j,k
|
|
||||||
integer(bit_kind) :: tmp_det(N_int,2)
|
|
||||||
integer :: idx
|
|
||||||
integer, external :: get_index_in_psi_det_sorted_bit
|
|
||||||
logical, external :: is_in_wavefunction
|
|
||||||
|
|
||||||
|
|
||||||
PROVIDE psi_coef_sorted_bit
|
|
||||||
|
|
||||||
psi_svd_matrix = 0.d0
|
|
||||||
!$OMP PARALLEL DO DEFAULT(SHARED) &
|
|
||||||
!$OMP PRIVATE(i,j,k,tmp_det,idx)
|
|
||||||
do j=1,N_det_beta_unique
|
|
||||||
do k=1,N_int
|
|
||||||
tmp_det(k,2) = psi_det_beta_unique(k,j)
|
|
||||||
enddo
|
|
||||||
do i=1,N_det_alpha_unique
|
|
||||||
do k=1,N_int
|
|
||||||
tmp_det(k,1) = psi_det_alpha_unique(k,i)
|
|
||||||
enddo
|
|
||||||
idx = get_index_in_psi_det_sorted_bit(tmp_det,N_int)
|
|
||||||
if (idx > 0) then
|
|
||||||
do k=1,N_states
|
|
||||||
psi_svd_matrix(i,j,k) = psi_coef_sorted_bit(idx,k)
|
|
||||||
enddo
|
|
||||||
endif
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
!$OMP END PARALLEL DO
|
|
||||||
|
|
||||||
END_PROVIDER
|
|
||||||
|
|
||||||
subroutine create_wf_of_psi_svd_matrix
|
|
||||||
use bitmasks
|
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
|
||||||
! Matrix of wf coefficients. Outer product of alpha and beta determinants
|
|
||||||
END_DOC
|
|
||||||
integer :: i,j,k
|
|
||||||
integer(bit_kind) :: tmp_det(N_int,2)
|
|
||||||
integer :: idx
|
|
||||||
integer, external :: get_index_in_psi_det_sorted_bit
|
|
||||||
logical, external :: is_in_wavefunction
|
|
||||||
double precision :: norm(N_states)
|
|
||||||
|
|
||||||
call generate_all_alpha_beta_det_products
|
|
||||||
norm = 0.d0
|
|
||||||
do j=1,N_det_beta_unique
|
|
||||||
do k=1,N_int
|
|
||||||
tmp_det(k,2) = psi_det_beta_unique(k,j)
|
|
||||||
enddo
|
|
||||||
do i=1,N_det_alpha_unique
|
|
||||||
do k=1,N_int
|
|
||||||
tmp_det(k,1) = psi_det_alpha_unique(k,i)
|
|
||||||
enddo
|
|
||||||
idx = get_index_in_psi_det_sorted_bit(tmp_det,N_int)
|
|
||||||
if (idx > 0) then
|
|
||||||
do k=1,N_states
|
|
||||||
psi_coef_sorted_bit(idx,k) = psi_svd_matrix(i,j,k)
|
|
||||||
norm(k) += psi_svd_matrix(i,j,k)
|
|
||||||
enddo
|
|
||||||
endif
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
do k=1,N_states
|
|
||||||
norm(k) = 1.d0/dsqrt(norm(k))
|
|
||||||
do i=1,N_det
|
|
||||||
psi_coef_sorted_bit(i,k) = psi_coef_sorted_bit(i,k)*norm(k)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
psi_det = psi_det_sorted_bit
|
|
||||||
psi_coef = psi_coef_sorted_bit
|
|
||||||
TOUCH psi_det psi_coef
|
|
||||||
psi_det = psi_det_sorted
|
|
||||||
psi_coef = psi_coef_sorted
|
|
||||||
norm(1) = 0.d0
|
|
||||||
do i=1,N_det
|
|
||||||
norm(1) += psi_average_norm_contrib_sorted(i)
|
|
||||||
if (norm(1) >= 0.999999d0) then
|
|
||||||
exit
|
|
||||||
endif
|
|
||||||
enddo
|
|
||||||
N_det = min(i,N_det)
|
|
||||||
SOFT_TOUCH psi_det psi_coef N_det
|
|
||||||
|
|
||||||
end
|
|
||||||
|
|
||||||
subroutine generate_all_alpha_beta_det_products
|
|
||||||
implicit none
|
|
||||||
BEGIN_DOC
|
|
||||||
! Create a wave function from all possible alpha x beta determinants
|
|
||||||
END_DOC
|
|
||||||
integer :: i,j,k,l
|
|
||||||
integer :: idx, iproc
|
|
||||||
integer, external :: get_index_in_psi_det_sorted_bit
|
|
||||||
integer(bit_kind), allocatable :: tmp_det(:,:,:)
|
|
||||||
logical, external :: is_in_wavefunction
|
|
||||||
integer, external :: omp_get_thread_num
|
|
||||||
|
|
||||||
!$OMP PARALLEL DEFAULT(NONE) SHARED(psi_coef_sorted_bit,N_det_beta_unique,&
|
|
||||||
!$OMP N_det_alpha_unique, N_int, psi_det_alpha_unique, psi_det_beta_unique,&
|
|
||||||
!$OMP N_det) &
|
|
||||||
!$OMP PRIVATE(i,j,k,l,tmp_det,idx,iproc)
|
|
||||||
!$ iproc = omp_get_thread_num()
|
|
||||||
allocate (tmp_det(N_int,2,N_det_alpha_unique))
|
|
||||||
!$OMP DO
|
|
||||||
do j=1,N_det_beta_unique
|
|
||||||
l = 1
|
|
||||||
do i=1,N_det_alpha_unique
|
|
||||||
do k=1,N_int
|
|
||||||
tmp_det(k,1,l) = psi_det_alpha_unique(k,i)
|
|
||||||
tmp_det(k,2,l) = psi_det_beta_unique (k,j)
|
|
||||||
enddo
|
|
||||||
if (.not.is_in_wavefunction(tmp_det(1,1,l),N_int,N_det)) then
|
|
||||||
l = l+1
|
|
||||||
endif
|
|
||||||
enddo
|
|
||||||
call fill_H_apply_buffer_no_selection(l-1, tmp_det, N_int, iproc)
|
|
||||||
enddo
|
|
||||||
!$OMP END DO NOWAIT
|
|
||||||
deallocate(tmp_det)
|
|
||||||
!$OMP END PARALLEL
|
|
||||||
deallocate (tmp_det)
|
|
||||||
call copy_H_apply_buffer_to_wf
|
|
||||||
SOFT_TOUCH psi_det psi_coef N_det
|
|
||||||
end
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, psi_svd_alpha, (N_det_alpha_unique,N_det_alpha_unique,N_states) ]
|
|
||||||
&BEGIN_PROVIDER [ double precision, psi_svd_beta , (N_det_beta_unique,N_det_beta_unique,N_states) ]
|
|
||||||
&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
|
|
||||||
|
|
||||||
|
|
||||||
!==============================================================================!
|
!==============================================================================!
|
||||||
! !
|
! !
|
||||||
! Read/write routines !
|
! Read/write routines !
|
||||||
|
|||||||
@ -1,12 +1,15 @@
|
|||||||
spindeterminants
|
spindeterminants
|
||||||
n_det_alpha integer
|
n_det_alpha integer
|
||||||
n_det_beta integer
|
n_det_beta integer
|
||||||
|
n_det integer
|
||||||
n_int integer
|
n_int integer
|
||||||
bit_kind integer
|
bit_kind integer
|
||||||
n_states integer
|
n_states integer
|
||||||
psi_det_alpha integer*8 (spindeterminants_n_int*spindeterminants_bit_kind/8,spindeterminants_n_det_alpha)
|
psi_det_alpha integer*8 (spindeterminants_n_int*spindeterminants_bit_kind/8,spindeterminants_n_det_alpha)
|
||||||
psi_det_beta integer*8 (spindeterminants_n_int*spindeterminants_bit_kind/8,spindeterminants_n_det_beta)
|
psi_det_beta integer*8 (spindeterminants_n_int*spindeterminants_bit_kind/8,spindeterminants_n_det_beta)
|
||||||
psi_coef_matrix double precision (spindeterminants_n_det_alpha,spindeterminants_n_det_beta,spindeterminants_n_states)
|
psi_coef_matrix_rows integer (spindeterminants_n_det)
|
||||||
|
psi_coef_matrix_columns integer (spindeterminants_n_det)
|
||||||
|
psi_coef_matrix_values double precision (spindeterminants_n_det,spindeterminants_n_states)
|
||||||
n_svd_coefs integer
|
n_svd_coefs integer
|
||||||
psi_svd_alpha double precision (spindeterminants_n_det_alpha,spindeterminants_n_svd_coefs,spindeterminants_n_states)
|
psi_svd_alpha double precision (spindeterminants_n_det_alpha,spindeterminants_n_svd_coefs,spindeterminants_n_states)
|
||||||
psi_svd_beta double precision (spindeterminants_n_det_beta,spindeterminants_n_svd_coefs,spindeterminants_n_states)
|
psi_svd_beta double precision (spindeterminants_n_det_beta,spindeterminants_n_svd_coefs,spindeterminants_n_states)
|
||||||
|
|||||||
@ -1,3 +1,296 @@
|
|||||||
|
!==============================================================================!
|
||||||
|
! !
|
||||||
|
! Independent alpha/beta parts !
|
||||||
|
! !
|
||||||
|
!==============================================================================!
|
||||||
|
|
||||||
|
use bitmasks
|
||||||
|
|
||||||
|
integer*8 function spin_det_search_key(det,Nint)
|
||||||
|
use bitmasks
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Return an integer*8 corresponding to a determinant index for searching
|
||||||
|
END_DOC
|
||||||
|
integer, intent(in) :: Nint
|
||||||
|
integer(bit_kind), intent(in) :: det(Nint)
|
||||||
|
integer :: i
|
||||||
|
spin_det_search_key = det(1)
|
||||||
|
do i=2,Nint
|
||||||
|
spin_det_search_key = ieor(spin_det_search_key,det(i))
|
||||||
|
enddo
|
||||||
|
end
|
||||||
|
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ integer(bit_kind), psi_det_alpha, (N_int,psi_det_size) ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! List of alpha determinants of psi_det
|
||||||
|
END_DOC
|
||||||
|
integer :: i,k
|
||||||
|
|
||||||
|
do i=1,N_det
|
||||||
|
do k=1,N_int
|
||||||
|
psi_det_alpha(k,i) = psi_det(k,1,i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ integer(bit_kind), psi_det_beta, (N_int,psi_det_size) ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! List of beta determinants of psi_det
|
||||||
|
END_DOC
|
||||||
|
integer :: i,k
|
||||||
|
|
||||||
|
do i=1,N_det
|
||||||
|
do k=1,N_int
|
||||||
|
psi_det_beta(k,i) = psi_det(k,2,i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ integer(bit_kind), psi_det_alpha_unique, (N_int,psi_det_size) ]
|
||||||
|
&BEGIN_PROVIDER [ integer, N_det_alpha_unique ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Unique alpha determinants
|
||||||
|
END_DOC
|
||||||
|
|
||||||
|
integer :: i,k
|
||||||
|
integer, allocatable :: iorder(:)
|
||||||
|
integer*8, allocatable :: bit_tmp(:)
|
||||||
|
integer*8 :: last_key
|
||||||
|
integer*8, external :: spin_det_search_key
|
||||||
|
|
||||||
|
allocate ( iorder(N_det), bit_tmp(N_det))
|
||||||
|
|
||||||
|
do i=1,N_det
|
||||||
|
iorder(i) = i
|
||||||
|
bit_tmp(i) = spin_det_search_key(psi_det_alpha(1,i),N_int)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
call i8sort(bit_tmp,iorder,N_det)
|
||||||
|
|
||||||
|
N_det_alpha_unique = 0
|
||||||
|
last_key = 0_8
|
||||||
|
do i=1,N_det
|
||||||
|
if (bit_tmp(i) /= last_key) then
|
||||||
|
last_key = bit_tmp(i)
|
||||||
|
N_det_alpha_unique += 1
|
||||||
|
do k=1,N_int
|
||||||
|
psi_det_alpha_unique(k,N_det_alpha_unique) = psi_det_alpha(k,iorder(i))
|
||||||
|
enddo
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
|
||||||
|
deallocate (iorder, bit_tmp)
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ integer(bit_kind), psi_det_beta_unique, (N_int,psi_det_size) ]
|
||||||
|
&BEGIN_PROVIDER [ integer, N_det_beta_unique ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Unique beta determinants
|
||||||
|
END_DOC
|
||||||
|
|
||||||
|
integer :: i,k
|
||||||
|
integer, allocatable :: iorder(:)
|
||||||
|
integer*8, allocatable :: bit_tmp(:)
|
||||||
|
integer*8 :: last_key
|
||||||
|
integer*8, external :: spin_det_search_key
|
||||||
|
|
||||||
|
allocate ( iorder(N_det), bit_tmp(N_det))
|
||||||
|
|
||||||
|
do i=1,N_det
|
||||||
|
iorder(i) = i
|
||||||
|
bit_tmp(i) = spin_det_search_key(psi_det_beta(1,i),N_int)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
call i8sort(bit_tmp,iorder,N_det)
|
||||||
|
|
||||||
|
N_det_beta_unique = 0
|
||||||
|
last_key = 0_8
|
||||||
|
do i=1,N_det
|
||||||
|
if (bit_tmp(i) /= last_key) then
|
||||||
|
last_key = bit_tmp(i)
|
||||||
|
N_det_beta_unique += 1
|
||||||
|
do k=1,N_int
|
||||||
|
psi_det_beta_unique(k,N_det_beta_unique) = psi_det_beta(k,iorder(i))
|
||||||
|
enddo
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
|
||||||
|
deallocate (iorder, bit_tmp)
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
integer function get_index_in_psi_det_alpha_unique(key,Nint)
|
||||||
|
use bitmasks
|
||||||
|
BEGIN_DOC
|
||||||
|
! Returns the index of the determinant in the ``psi_det_alpha_unique`` array
|
||||||
|
END_DOC
|
||||||
|
implicit none
|
||||||
|
|
||||||
|
integer, intent(in) :: Nint
|
||||||
|
integer(bit_kind), intent(in) :: key(Nint)
|
||||||
|
|
||||||
|
integer :: i, ibegin, iend, istep, l
|
||||||
|
integer*8 :: det_ref, det_search
|
||||||
|
integer*8, external :: spin_det_search_key
|
||||||
|
logical :: is_in_wavefunction
|
||||||
|
|
||||||
|
is_in_wavefunction = .False.
|
||||||
|
get_index_in_psi_det_alpha_unique = 0
|
||||||
|
ibegin = 1
|
||||||
|
iend = N_det_alpha_unique + 1
|
||||||
|
|
||||||
|
!DIR$ FORCEINLINE
|
||||||
|
det_ref = spin_det_search_key(key,Nint)
|
||||||
|
!DIR$ FORCEINLINE
|
||||||
|
det_search = spin_det_search_key(psi_det_alpha_unique(1,1),Nint)
|
||||||
|
|
||||||
|
istep = ishft(iend-ibegin,-1)
|
||||||
|
i=ibegin+istep
|
||||||
|
do while (istep > 0)
|
||||||
|
!DIR$ FORCEINLINE
|
||||||
|
det_search = spin_det_search_key(psi_det_alpha_unique(1,i),Nint)
|
||||||
|
if ( det_search > det_ref ) then
|
||||||
|
iend = i
|
||||||
|
else if ( det_search == det_ref ) then
|
||||||
|
exit
|
||||||
|
else
|
||||||
|
ibegin = i
|
||||||
|
endif
|
||||||
|
istep = ishft(iend-ibegin,-1)
|
||||||
|
i = ibegin + istep
|
||||||
|
end do
|
||||||
|
|
||||||
|
!DIR$ FORCEINLINE
|
||||||
|
do while (spin_det_search_key(psi_det_alpha_unique(1,i),Nint) == det_ref)
|
||||||
|
i = i-1
|
||||||
|
if (i == 0) then
|
||||||
|
exit
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
i += 1
|
||||||
|
|
||||||
|
if (i > N_det_alpha_unique) then
|
||||||
|
return
|
||||||
|
endif
|
||||||
|
|
||||||
|
!DIR$ FORCEINLINE
|
||||||
|
do while (spin_det_search_key(psi_det_alpha_unique(1,i),Nint) == det_ref)
|
||||||
|
if (key(1) /= psi_det_alpha_unique(1,i)) then
|
||||||
|
continue
|
||||||
|
else
|
||||||
|
is_in_wavefunction = .True.
|
||||||
|
!DIR$ IVDEP
|
||||||
|
!DIR$ LOOP COUNT MIN(3)
|
||||||
|
do l=2,Nint
|
||||||
|
if (key(l) /= psi_det_alpha_unique(l,i)) then
|
||||||
|
is_in_wavefunction = .False.
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
if (is_in_wavefunction) then
|
||||||
|
get_index_in_psi_det_alpha_unique = i
|
||||||
|
return
|
||||||
|
endif
|
||||||
|
endif
|
||||||
|
i += 1
|
||||||
|
if (i > N_det_alpha_unique) then
|
||||||
|
return
|
||||||
|
endif
|
||||||
|
|
||||||
|
enddo
|
||||||
|
|
||||||
|
end
|
||||||
|
|
||||||
|
integer function get_index_in_psi_det_beta_unique(key,Nint)
|
||||||
|
use bitmasks
|
||||||
|
BEGIN_DOC
|
||||||
|
! Returns the index of the determinant in the ``psi_det_beta_unique`` array
|
||||||
|
END_DOC
|
||||||
|
implicit none
|
||||||
|
|
||||||
|
integer, intent(in) :: Nint
|
||||||
|
integer(bit_kind), intent(in) :: key(Nint)
|
||||||
|
|
||||||
|
integer :: i, ibegin, iend, istep, l
|
||||||
|
integer*8 :: det_ref, det_search
|
||||||
|
integer*8, external :: spin_det_search_key
|
||||||
|
logical :: is_in_wavefunction
|
||||||
|
|
||||||
|
is_in_wavefunction = .False.
|
||||||
|
get_index_in_psi_det_beta_unique = 0
|
||||||
|
ibegin = 1
|
||||||
|
iend = N_det_beta_unique + 1
|
||||||
|
|
||||||
|
!DIR$ FORCEINLINE
|
||||||
|
det_ref = spin_det_search_key(key,Nint)
|
||||||
|
!DIR$ FORCEINLINE
|
||||||
|
det_search = spin_det_search_key(psi_det_beta_unique(1,1),Nint)
|
||||||
|
|
||||||
|
istep = ishft(iend-ibegin,-1)
|
||||||
|
i=ibegin+istep
|
||||||
|
do while (istep > 0)
|
||||||
|
!DIR$ FORCEINLINE
|
||||||
|
det_search = spin_det_search_key(psi_det_beta_unique(1,i),Nint)
|
||||||
|
if ( det_search > det_ref ) then
|
||||||
|
iend = i
|
||||||
|
else if ( det_search == det_ref ) then
|
||||||
|
exit
|
||||||
|
else
|
||||||
|
ibegin = i
|
||||||
|
endif
|
||||||
|
istep = ishft(iend-ibegin,-1)
|
||||||
|
i = ibegin + istep
|
||||||
|
end do
|
||||||
|
|
||||||
|
!DIR$ FORCEINLINE
|
||||||
|
do while (spin_det_search_key(psi_det_beta_unique(1,i),Nint) == det_ref)
|
||||||
|
i = i-1
|
||||||
|
if (i == 0) then
|
||||||
|
exit
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
i += 1
|
||||||
|
|
||||||
|
if (i > N_det_beta_unique) then
|
||||||
|
return
|
||||||
|
endif
|
||||||
|
|
||||||
|
!DIR$ FORCEINLINE
|
||||||
|
do while (spin_det_search_key(psi_det_beta_unique(1,i),Nint) == det_ref)
|
||||||
|
if (key(1) /= psi_det_beta_unique(1,i)) then
|
||||||
|
continue
|
||||||
|
else
|
||||||
|
is_in_wavefunction = .True.
|
||||||
|
!DIR$ IVDEP
|
||||||
|
!DIR$ LOOP COUNT MIN(3)
|
||||||
|
do l=2,Nint
|
||||||
|
if (key(l) /= psi_det_beta_unique(l,i)) then
|
||||||
|
is_in_wavefunction = .False.
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
if (is_in_wavefunction) then
|
||||||
|
get_index_in_psi_det_beta_unique = i
|
||||||
|
return
|
||||||
|
endif
|
||||||
|
endif
|
||||||
|
i += 1
|
||||||
|
if (i > N_det_beta_unique) then
|
||||||
|
return
|
||||||
|
endif
|
||||||
|
|
||||||
|
enddo
|
||||||
|
|
||||||
|
end
|
||||||
|
|
||||||
|
|
||||||
subroutine write_spindeterminants
|
subroutine write_spindeterminants
|
||||||
use bitmasks
|
use bitmasks
|
||||||
implicit none
|
implicit none
|
||||||
@ -11,6 +304,7 @@ subroutine write_spindeterminants
|
|||||||
N_int2 = (N_int*bit_kind)/8
|
N_int2 = (N_int*bit_kind)/8
|
||||||
call ezfio_set_spindeterminants_n_det_alpha(N_det_alpha_unique)
|
call ezfio_set_spindeterminants_n_det_alpha(N_det_alpha_unique)
|
||||||
call ezfio_set_spindeterminants_n_det_beta(N_det_beta_unique)
|
call ezfio_set_spindeterminants_n_det_beta(N_det_beta_unique)
|
||||||
|
call ezfio_set_spindeterminants_n_det(N_det)
|
||||||
call ezfio_set_spindeterminants_n_int(N_int)
|
call ezfio_set_spindeterminants_n_int(N_int)
|
||||||
call ezfio_set_spindeterminants_bit_kind(bit_kind)
|
call ezfio_set_spindeterminants_bit_kind(bit_kind)
|
||||||
call ezfio_set_spindeterminants_n_states(N_states)
|
call ezfio_set_spindeterminants_n_states(N_states)
|
||||||
@ -39,7 +333,9 @@ subroutine write_spindeterminants
|
|||||||
call ezfio_set_spindeterminants_psi_det_beta(psi_det_beta_unique)
|
call ezfio_set_spindeterminants_psi_det_beta(psi_det_beta_unique)
|
||||||
deallocate(tmpdet)
|
deallocate(tmpdet)
|
||||||
|
|
||||||
call ezfio_set_spindeterminants_psi_coef_matrix(psi_svd_matrix)
|
call ezfio_set_spindeterminants_psi_coef_matrix_values(psi_svd_matrix_values)
|
||||||
|
call ezfio_set_spindeterminants_psi_coef_matrix_rows(psi_svd_matrix_rows)
|
||||||
|
call ezfio_set_spindeterminants_psi_coef_matrix_columns(psi_svd_matrix_columns)
|
||||||
|
|
||||||
integer :: n_svd_coefs
|
integer :: n_svd_coefs
|
||||||
double precision :: norm, f
|
double precision :: norm, f
|
||||||
@ -49,7 +345,7 @@ subroutine write_spindeterminants
|
|||||||
do k=1,N_states
|
do k=1,N_states
|
||||||
norm -= psi_svd_coefs(n_svd_coefs,k)*psi_svd_coefs(n_svd_coefs,k)
|
norm -= psi_svd_coefs(n_svd_coefs,k)*psi_svd_coefs(n_svd_coefs,k)
|
||||||
enddo
|
enddo
|
||||||
if (norm < 1.d-6) then
|
if (norm < 1.d-4) then
|
||||||
exit
|
exit
|
||||||
endif
|
endif
|
||||||
enddo
|
enddo
|
||||||
@ -89,3 +385,231 @@ subroutine write_spindeterminants
|
|||||||
deallocate(dtmp)
|
deallocate(dtmp)
|
||||||
|
|
||||||
end
|
end
|
||||||
|
|
||||||
|
|
||||||
|
!==============================================================================!
|
||||||
|
! !
|
||||||
|
! Alpha x Beta Matrix !
|
||||||
|
! !
|
||||||
|
!==============================================================================!
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, psi_svd_matrix_values, (N_det,N_states) ]
|
||||||
|
&BEGIN_PROVIDER [ integer, psi_svd_matrix_rows, (N_det) ]
|
||||||
|
&BEGIN_PROVIDER [ integer, psi_svd_matrix_columns, (N_det) ]
|
||||||
|
use bitmasks
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Matrix of wf coefficients. Outer product of alpha and beta determinants
|
||||||
|
END_DOC
|
||||||
|
integer :: i,j,k, l
|
||||||
|
integer(bit_kind) :: tmp_det(N_int,2)
|
||||||
|
integer :: idx
|
||||||
|
integer, external :: get_index_in_psi_det_sorted_bit
|
||||||
|
logical, external :: is_in_wavefunction
|
||||||
|
|
||||||
|
|
||||||
|
PROVIDE psi_coef_sorted_bit
|
||||||
|
|
||||||
|
! l=0
|
||||||
|
! do j=1,N_det_beta_unique
|
||||||
|
! do k=1,N_int
|
||||||
|
! tmp_det(k,2) = psi_det_beta_unique(k,j)
|
||||||
|
! enddo
|
||||||
|
! do i=1,N_det_alpha_unique
|
||||||
|
! do k=1,N_int
|
||||||
|
! tmp_det(k,1) = psi_det_alpha_unique(k,i)
|
||||||
|
! enddo
|
||||||
|
! idx = get_index_in_psi_det_sorted_bit(tmp_det,N_int)
|
||||||
|
! if (idx > 0) then
|
||||||
|
! l += 1
|
||||||
|
! psi_svd_matrix_rows(l) = i
|
||||||
|
! psi_svd_matrix_columns(l) = j
|
||||||
|
! do k=1,N_states
|
||||||
|
! psi_svd_matrix_values(l,k) = psi_coef_sorted_bit(idx,k)
|
||||||
|
! enddo
|
||||||
|
! endif
|
||||||
|
! enddo
|
||||||
|
! enddo
|
||||||
|
! ASSERT (l == N_det)
|
||||||
|
|
||||||
|
integer, allocatable :: iorder(:), to_sort(:)
|
||||||
|
integer, external :: get_index_in_psi_det_alpha_unique
|
||||||
|
integer, external :: get_index_in_psi_det_beta_unique
|
||||||
|
allocate(iorder(N_det), to_sort(N_det))
|
||||||
|
do k=1,N_det
|
||||||
|
i = get_index_in_psi_det_alpha_unique(psi_det(1,1,k),N_int)
|
||||||
|
j = get_index_in_psi_det_beta_unique (psi_det(1,2,k),N_int)
|
||||||
|
do l=1,N_states
|
||||||
|
psi_svd_matrix_values(k,l) = psi_coef(k,l)
|
||||||
|
enddo
|
||||||
|
psi_svd_matrix_rows(k) = i
|
||||||
|
psi_svd_matrix_columns(k) = j
|
||||||
|
to_sort(k) = N_det_alpha_unique * (j-1) + i
|
||||||
|
iorder(k) = k
|
||||||
|
enddo
|
||||||
|
call isort(to_sort, iorder, N_det)
|
||||||
|
call iset_order(psi_svd_matrix_rows,iorder,N_det)
|
||||||
|
call iset_order(psi_svd_matrix_columns,iorder,N_det)
|
||||||
|
call dset_order(psi_svd_matrix_values,iorder,N_det)
|
||||||
|
deallocate(iorder,to_sort)
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, psi_svd_matrix, (N_det_alpha_unique,N_det_beta_unique,N_states) ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Matrix of wf coefficients. Outer product of alpha and beta determinants
|
||||||
|
END_DOC
|
||||||
|
integer :: i,j,k,istate
|
||||||
|
psi_svd_matrix = 0.d0
|
||||||
|
do k=1,N_det
|
||||||
|
i = psi_svd_matrix_rows(k)
|
||||||
|
j = psi_svd_matrix_columns(k)
|
||||||
|
do istate=1,N_states
|
||||||
|
psi_svd_matrix(i,j,istate) = psi_svd_matrix_values(k,istate)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
subroutine create_wf_of_psi_svd_matrix
|
||||||
|
use bitmasks
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Matrix of wf coefficients. Outer product of alpha and beta determinants
|
||||||
|
END_DOC
|
||||||
|
integer :: i,j,k
|
||||||
|
integer(bit_kind) :: tmp_det(N_int,2)
|
||||||
|
integer :: idx
|
||||||
|
integer, external :: get_index_in_psi_det_sorted_bit
|
||||||
|
logical, external :: is_in_wavefunction
|
||||||
|
double precision :: norm(N_states)
|
||||||
|
|
||||||
|
call generate_all_alpha_beta_det_products
|
||||||
|
norm = 0.d0
|
||||||
|
do j=1,N_det_beta_unique
|
||||||
|
do k=1,N_int
|
||||||
|
tmp_det(k,2) = psi_det_beta_unique(k,j)
|
||||||
|
enddo
|
||||||
|
do i=1,N_det_alpha_unique
|
||||||
|
do k=1,N_int
|
||||||
|
tmp_det(k,1) = psi_det_alpha_unique(k,i)
|
||||||
|
enddo
|
||||||
|
idx = get_index_in_psi_det_sorted_bit(tmp_det,N_int)
|
||||||
|
if (idx > 0) then
|
||||||
|
do k=1,N_states
|
||||||
|
psi_coef_sorted_bit(idx,k) = psi_svd_matrix(i,j,k)
|
||||||
|
norm(k) += psi_svd_matrix(i,j,k)
|
||||||
|
enddo
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
do k=1,N_states
|
||||||
|
norm(k) = 1.d0/dsqrt(norm(k))
|
||||||
|
do i=1,N_det
|
||||||
|
psi_coef_sorted_bit(i,k) = psi_coef_sorted_bit(i,k)*norm(k)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
psi_det = psi_det_sorted_bit
|
||||||
|
psi_coef = psi_coef_sorted_bit
|
||||||
|
TOUCH psi_det psi_coef
|
||||||
|
psi_det = psi_det_sorted
|
||||||
|
psi_coef = psi_coef_sorted
|
||||||
|
norm(1) = 0.d0
|
||||||
|
do i=1,N_det
|
||||||
|
norm(1) += psi_average_norm_contrib_sorted(i)
|
||||||
|
if (norm(1) >= 0.999999d0) then
|
||||||
|
exit
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
N_det = min(i,N_det)
|
||||||
|
SOFT_TOUCH psi_det psi_coef N_det
|
||||||
|
|
||||||
|
end
|
||||||
|
|
||||||
|
subroutine generate_all_alpha_beta_det_products
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Create a wave function from all possible alpha x beta determinants
|
||||||
|
END_DOC
|
||||||
|
integer :: i,j,k,l
|
||||||
|
integer :: idx, iproc
|
||||||
|
integer, external :: get_index_in_psi_det_sorted_bit
|
||||||
|
integer(bit_kind), allocatable :: tmp_det(:,:,:)
|
||||||
|
logical, external :: is_in_wavefunction
|
||||||
|
integer, external :: omp_get_thread_num
|
||||||
|
|
||||||
|
!$OMP PARALLEL DEFAULT(NONE) SHARED(psi_coef_sorted_bit,N_det_beta_unique,&
|
||||||
|
!$OMP N_det_alpha_unique, N_int, psi_det_alpha_unique, psi_det_beta_unique,&
|
||||||
|
!$OMP N_det) &
|
||||||
|
!$OMP PRIVATE(i,j,k,l,tmp_det,idx,iproc)
|
||||||
|
!$ iproc = omp_get_thread_num()
|
||||||
|
allocate (tmp_det(N_int,2,N_det_alpha_unique))
|
||||||
|
!$OMP DO
|
||||||
|
do j=1,N_det_beta_unique
|
||||||
|
l = 1
|
||||||
|
do i=1,N_det_alpha_unique
|
||||||
|
do k=1,N_int
|
||||||
|
tmp_det(k,1,l) = psi_det_alpha_unique(k,i)
|
||||||
|
tmp_det(k,2,l) = psi_det_beta_unique (k,j)
|
||||||
|
enddo
|
||||||
|
if (.not.is_in_wavefunction(tmp_det(1,1,l),N_int,N_det)) then
|
||||||
|
l = l+1
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
call fill_H_apply_buffer_no_selection(l-1, tmp_det, N_int, iproc)
|
||||||
|
enddo
|
||||||
|
!$OMP END DO NOWAIT
|
||||||
|
deallocate(tmp_det)
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
deallocate (tmp_det)
|
||||||
|
call copy_H_apply_buffer_to_wf
|
||||||
|
SOFT_TOUCH psi_det psi_coef N_det
|
||||||
|
end
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, psi_svd_alpha, (N_det_alpha_unique,N_det_alpha_unique,N_states) ]
|
||||||
|
&BEGIN_PROVIDER [ double precision, psi_svd_beta , (N_det_beta_unique,N_det_beta_unique,N_states) ]
|
||||||
|
&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
|
||||||
|
|
||||||
|
|
||||||
|
|||||||
@ -10,9 +10,6 @@ Documentation
|
|||||||
.. Do not edit this section. It was auto-generated from the
|
.. Do not edit this section. It was auto-generated from the
|
||||||
.. NEEDED_MODULES file.
|
.. NEEDED_MODULES file.
|
||||||
|
|
||||||
`fcidump <http://github.com/LCPQ/quantum_package/tree/master/src/FCIdump/fcidump.irp.f#L1>`_
|
|
||||||
Undocumented
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
Needed Modules
|
Needed Modules
|
||||||
|
|||||||
@ -1,30 +0,0 @@
|
|||||||
OPENMP =1
|
|
||||||
PROFILE =0
|
|
||||||
DEBUG = 0
|
|
||||||
|
|
||||||
IRPF90_FLAGS+= --align=32
|
|
||||||
FC = ifort -g
|
|
||||||
FCFLAGS=
|
|
||||||
FCFLAGS+= -axAVX,SSE4.2
|
|
||||||
FCFLAGS+= -O2
|
|
||||||
FCFLAGS+= -ip
|
|
||||||
FCFLAGS+= -opt-prefetch
|
|
||||||
FCFLAGS+= -ftz
|
|
||||||
MKL=-mkl=parallel
|
|
||||||
|
|
||||||
ifeq ($(PROFILE),1)
|
|
||||||
FC += -p -g
|
|
||||||
CXX += -pg
|
|
||||||
endif
|
|
||||||
|
|
||||||
ifeq ($(OPENMP),1)
|
|
||||||
FC += -openmp
|
|
||||||
IRPF90_FLAGS += --openmp
|
|
||||||
CXX += -fopenmp
|
|
||||||
endif
|
|
||||||
|
|
||||||
ifeq ($(DEBUG),1)
|
|
||||||
FC += -C -traceback -fpe0
|
|
||||||
IRPF90_FLAGS += -a
|
|
||||||
#FCFLAGS =-O0
|
|
||||||
endif
|
|
||||||
Loading…
Reference in New Issue
Block a user