gw_ri_rs_non_periodic.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	gw_ri_rs_non_periodic
	GW using RI-RS Approximation for molecules.

Functions/Subroutines
subroutine, public	gw_ri_rs_non_periodic::gw_calc_ri_rs_non_periodic (qs_env, bs_env)
	GW calculation using RI-RS formalism for molecules.
subroutine, public	gw_ri_rs_non_periodic::atomic_basis_at_grid_point (bs_env, ri_rs_grid_points, mat_phi_mu_l)
	Evaluates the AO basis on the RI-RS grid and stores it as the sparse DBCSR matrix ϕ_μl = ϕ_μ(r_l) (rows = grid points in atom-aligned blocks of at most max_elements_per_block points, columns = one block per atom's full AO set). Grid points outside the reach of an atom's most diffuse Gaussian (or the CUTOFF_RADIUS_RL_AO) are skipped, and only blocks with at least one element > eps_filter are stored. This locality is the source of ALL grid-dimension sparsity used downstream. Also caches the atom centers and the per-chunk centroids needed by the optional CUTOFF_RADIUS_G_W / CUTOFF_RADIUS_RL_W operator truncations.
subroutine, public	gw_ri_rs_non_periodic::reserve_blocks_within_radius (matrix, centers, radius)
	Pre-seeds a square blocked DBCSR matrix with zero blocks only for block pairs whose centers lie within radius, for use with copy_fm_to_dbcsr(keep_sparsity=T) or dbcsr_multiply(retain_sparsity=T). Consumers: the CUTOFF_RADIUS_G_W operator truncation (atom-blocked, centers = atom_centers) and the RT-BSE CUTOFF_RADIUS_W0 truncation of the grid-basis W^0 (grid-blocked, centers = chunk_centroids).