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| subroutine | isdf_serial_oct_m::isdf_options_init (this, namespace, st) |
| | Initialise isdf_inp_options_t instance. More...
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| subroutine, public | isdf_serial_oct_m::serial_interpolative_separable_density_fitting_vectors (namespace, mesh, st, int_indices, phi, isdf_vectors) |
| | Compute a set of ISDF interpolation vectors in serial, for code validation. More...
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| subroutine | isdf_serial_oct_m::isdf_construct_interpolation_vectors_packed (namespace, mesh, phi, indices, isdf_vectors) |
| | Compute a set of ISDF interpolation vectors, where intermediate quantities such as phi are constructed such that the first index runs over states, and the second runs over grid points. More...
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| subroutine | isdf_serial_oct_m::collate_batches_get_state (mesh, st, max_state, psi) |
| | Loop over states per block, which makes applying the maximum state limit much simpler Use this to compare to the output of collate_batches Not distributed in states or domain. More...
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| subroutine | isdf_serial_oct_m::collate_batches (np, st, max_state, psi) |
| | Put batches into a single 2D array. More...
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| subroutine | isdf_serial_oct_m::sample_phi_at_centroids (phi_r, indices, phi_mu) |
| | Sample KS states at centroid points. More...
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| subroutine | isdf_serial_oct_m::construct_zct (zct) |
| | Construct the product of Z and C matrices from the element-wise product of the quasi-density matrix. More...
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| subroutine | isdf_serial_oct_m::construct_cct (indices, zct, cct) |
| | Construct the product \(CC^T\) from \(ZC^T\) by masking the first dimension of \(ZC^T\). More...
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| subroutine | isdf_serial_oct_m::construct_density_matrix_packed (phi, phi_mu, P_r_mu) |
| | @ brief Construct the density matrix with shape (np, n_int). Denoted packed, because it expects phi in state-major format. More...
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| subroutine | isdf_serial_oct_m::construct_density_matrix_all_centroids_packed (phi_mu, P_mu_nu) |
| | @ brief Construct the density matrix with shape (n_int, n_int). Denoted packed, because it expects phi in state-major format. More...
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| subroutine, public | isdf_serial_oct_m::quantify_error_and_visualise (namespace, st, space, mesh, ions, phi, indices, isdf_vectors, output_cubes) |
| | Wrapper for quantifying the error in the expansion of the product basis. More...
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| subroutine | isdf_serial_oct_m::approximate_pair_products (psi_mu, zeta, product_basis) |
| | Construct a set of approximate pair products using the ISDF interpolation vectors. More...
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| subroutine | isdf_serial_oct_m::error_in_product_basis (mesh, product_basis, approx_product_basis, error, mean_error) |
| | Quantify the error in the product basis expansion. More...
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| subroutine | isdf_serial_oct_m::output_matrix (namespace, fname, matrix) |
| | Helper routine to output a 2D matrix. More...
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| subroutine | isdf_serial_oct_m::generate_product_state_cubes (namespace, space, mesh, ions, file_prefix, data, limits) |
| | Helper function to output a set of pair product states. More...
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| integer function | isdf_serial_oct_m::highest_occupied_index (st, ik_index) |
| | Return the index of highest occupied Kohn-Sham state for k-point ik. More...
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1.9.4