gw_large_cell_gamma_ri_rs.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

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

Functions/Subroutines
subroutine, public	gw_large_cell_gamma_ri_rs::gw_calc_large_cell_gamma_ri_rs (qs_env, bs_env)
	GW calculation using RI-RS formalism for molecules.
subroutine, public	gw_large_cell_gamma_ri_rs::contract_a_b_a (transa_left, transa_right, matrix_a, matrix_b, matrix_out, eps_filter)
	Generalized routine to compute OUT = A * B * A^T OR OUT = A^T * B * A using DBCSR.
subroutine, public	gw_large_cell_gamma_ri_rs::hadamard_product_inplace (matrix_a, matrix_b, fac)
	In-place Hadamard A <- fac * (A ◦ B). Value mutation only (no block insert/delete), so iterating A while writing through the block pointer is safe.
subroutine, public	gw_large_cell_gamma_ri_rs::setup_square_topology (matrix_template, dim_type, square_dist, blk_sizes, mapped_dist)
	DBCSR Topology Generation.
subroutine, public	gw_large_cell_gamma_ri_rs::release_dbcsr_topology_and_matrices (dist, mapped_dist, m1, m2, m3, m4)
	DBCSR matrices deallocation.