gw_non_periodic_ri_rs.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

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

Functions/Subroutines
subroutine, public	gw_non_periodic_ri_rs::gw_calc_non_periodic_ri_rs (qs_env, bs_env)
	GW calculation using RI-RS formalism for molecules.
subroutine, public	gw_non_periodic_ri_rs::precompute_ri_rs_radii (qs_env, bs_env)
	Compute per-atom AO and RI basis radii from the most diffuse Gaussian primitive in the AO ("ORB") and RI auxiliary ("RI_AUX") basis sets. Stores results in bs_envri_rsradius_ao_per_atom(:) and bs_envri_rsradius_ri_per_atom(:) and prints a per-atom table. Radius: r_kind = sqrt(-log(eps) / alpha_min_kind) with eps = eps_filter.
subroutine, public	gw_non_periodic_ri_rs::ri_rs_grid_assembler (qs_env, bs_env, ri_rs_grid_points)
	Compute grid points for RI-RS Right now based on Ivan and Xavier implementation JCP 150, 174120 (2019), JCTC 17, 2383 (2021)
subroutine, public	gw_non_periodic_ri_rs::get_basis_offsets (particle_set, qs_kind_set, first_sgf, total_sgf)
	Helper for OMP threads to fill phi_val column values.
subroutine, public	gw_non_periodic_ri_rs::solve_d_lp_distributed (phi_local, d_vec, d_lp, n_loc, n_ao, n_rhs, tikhonov, para_env_sub, blacs_env_sub, fm_struct_d, fm_struct_b, fm_d, fm_b, info)
	Distributed pdpotrf/pdpotrs solve of D x = b for one atom of the RI-RS Z_lP build. Called when N_PROCS_PER_ATOM_Z_LP > 1, with a subgroup of cooperating ranks and an associated BLACS context. Each rank in the subgroup holds the (replicated) phi_local and the (replicated) RHS d_lp; it builds its own block-cyclic slice of the squared+Jacobi-scaled Gram matrix D via tiled DGEMM, factorizes via cp_fm_cholesky_decompose (UPLO='U'), and solves with cp_fm_cholesky_solve. The replicated d_lp is updated in place via cp_fm_get_submatrix.