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| subroutine, public | isdf_oct_m::isdf_ace_compute_potentials (exxop, namespace, space, mesh, st, Vx_on_st, kpoints) |
| | ISDF wrapper computing interpolation points and vectors, which are used to build the potential \(W_j=\left(V_x\left[\left\{\varphi_i\right\}\right] \psi_j\right)(\mathbf{r})\) used in adaptively-compressed exchange. More...
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| subroutine, public | isdf_oct_m::isdf_interpolation_vectors (isdf, namespace, mesh, st, centroids, psi_mu, P_r_mu, isdf_vectors) |
| | Top-level routine for computing ISDF vectors. More...
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| subroutine | isdf_oct_m::pair_product_coefficient_matrix (p_phi, zct, p_psi) |
| | Construct the matrix-matrix product \(Z C^T\). More...
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| subroutine | isdf_oct_m::coefficient_product_matrix (p_phi, cct, p_psi) |
| | Construct the coefficient product matrix \([CC^T]\). More...
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| subroutine, public | isdf_oct_m::isdf_gram_matrix (mesh, isdf_vectors, gram_matrix) |
| | Compute the Gram matrix for the ISDF interpolation vectors. More...
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| 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...
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| 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...
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| subroutine | isdf_oct_m::disdf_ace_apply_exchange_op (exxop, namespace, mesh, st, psi_mu, P_r_mu, isdf_vectors, Vx_on_st) |
| | Compute the action of the exchange potential on KS states for adaptively-compressed exchange. More...
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1.9.4