|
| subroutine, public | isdf_oct_m::interpolative_separable_density_fitting_vectors (namespace, mesh, st, centroids, isdf_vectors) |
| | Top-level routine for computing ISDF vectors. More...
|
| |
| subroutine | isdf_oct_m::pair_product_coefficient_matrix (p_phi, zct, p_psi) |
| | Construct the matrix-matrix product \(Z C^T\). More...
|
| |
| subroutine | isdf_oct_m::coefficient_product_matrix (p_phi, cct, p_psi) |
| | Construct the coefficient product matrix \(["@CMAKE_C_COMPILER@"^T]\). More...
|
| |
| subroutine, public | isdf_oct_m::interpolation_vector_gram_matrix (mesh, isdf_vectors, gram_matrix) |
| | Compute the Gram matrix for the ISDF interpolation vectors. More...
|
| |
| integer function | isdf_oct_m::local_number_of_states (st, max_state) |
| | Number of states contributing to the expansion, local to current process. More...
|
| |
| subroutine | isdf_oct_m::gather_psi_mu_over_states (st, psi_mu, psi_global) |
| | Gather state-distributed psi from multiple processes. More...
|
| |
| subroutine | isdf_oct_m::output_psi_mu_for_all_states (namespace, st, max_state, psi_mu) |
| | Output the gathered psi_mu for all states, such that the matrix is the same irregardless of state parallelism. More...
|
| |
| subroutine | isdf_oct_m::dphi_at_interpolation_points (mesh, st, centroids, max_state, psi_mu) |
| | Construct a 2D array of states, defined only at a specific subset of grid points. More...
|
| |
| subroutine | isdf_oct_m::dquasi_density_matrix_at_mesh_centroid_points (st, max_state, psi_mu, p_r_mu) |
| | Compute the quasi-density matrix where one spatial coordinate is defined at grid points and the is defined at interpolation points. More...
|
| |
1.9.4