gw_ri_rs_chi_sigma_kernels.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	gw_ri_rs_chi_sigma_kernels
	Shared RI-RS polarizability and self-energy assembly.

Functions/Subroutines
subroutine, public	gw_ri_rs_chi_sigma_kernels::get_mat_chi_gamma_tau (bs_env, mat_chi_gamma_tau, cutoff)
	Computes χ_PQ(iτ) from the occupied and virtual Green's functions.
subroutine, public	gw_ri_rs_chi_sigma_kernels::compute_sigma_x (bs_env, qs_env, fm_sigma_x_gamma, cutoff)
	Computes the exact-exchange part of the GW self-energy: D_μν = Σ_n^occ C_μn C_νn (density matrix = G^occ at τ=0) V^tr_PQ = M^-1 (P|Q)_trunc M^-1 (truncated Coulomb, RI basis) Σ^x_λσ(k=0) = -Σ_ll' ϕ_λ(r_l) [ (ϕ D ϕ^T)_ll' ∘ (Z V^tr Z^T)_ll' ] ϕ_σ(r_l').
subroutine, public	gw_ri_rs_chi_sigma_kernels::compute_sigma_c (bs_env, fm_w_time, fm_sigma_c_gamma_time, cutoff, keep_w_and_files)
	Computes the correlation part of the GW self-energy on the imaginary-time grid: Σ^c_λσ(iτ<0) = -Σ_ll' ϕ_λ(r_l) [ (ϕ G^occ ϕ^T)_ll' ∘ (Z W^MIC Z^T)_ll' ] ϕ_σ(r_l') Σ^c_λσ(iτ>0) = +Σ_ll' ϕ_λ(r_l) [ (ϕ G^vir ϕ^T)_ll' ∘ (Z W^MIC Z^T)_ll' ] ϕ_σ(r_l').