ri_rs_fitting.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	ri_rs_fitting
	Shared numerical operations for computing the RI-RS matrix Z_lP.

Functions/Subroutines
subroutine, public	ri_rs_fitting::solve_ri_rs_fit (phi_local, d_lp, tikhonov, para_env_sub, blacs_env_sub)
	Computes the regularized RI-RS fit from an AO collocation matrix and a replicated RHS.
subroutine, public	ri_rs_fitting::evaluate_ri_rs_fit (phi, int_3c, tikhonov, normalized_error, fit_successful, ao_gradient, max_abs_error, workspace_budget_bytes)
	Evaluate the normalized cluster residual and its exact derivative in AO space.
subroutine, public	ri_rs_fitting::store_z_lp_columns (mat_z_lp, z_local, local_grid_idx, n_local_grid, n_loc_ri, atom_p, r_blk_sizes, row_offset, eps_filter)
	Stores dense Z_lP columns in the distributed block-sparse matrix.