bse_bs_env_link.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	bse_bs_env_link
	Bethe-Salpeter equation on the RI-AO GW, the GW of PROPERTIESBANDSTRUCTUREGW with explicit three-center RI integrals over atomic orbitals (no RI_RS): reads PROPERTIESBSE, builds the window-sized RI slabs and the effective inverse dielectric matrix from bs_env, and hands them to the solver core through prepare_bse_env_from_bandstructure_gw. Non-periodic systems only. Reads no real-time propagation input.

Functions/Subroutines
subroutine, public	bse_bs_env_link::bse_from_bs_env (qs_env, bse_section)
	Entry from the properties driver after the bandstructure block. Hands the solver core what its kernels are built from, for p, q in the active window: B^P_pq = sum_QR (pq|Q) [M^-1]_QR [V^1/2]_RP, ε^-1_eff,PQ = δ_PQ + sum_RS [V^-1/2]_PR W^c_RS(iω=0) [V^-1/2]_SQ, and the quasiparticle energies ε_p of the GW, so that, with the core's \bar{B}^P_ij = sum_Q ε^-1_eff,PQ B^Q_ij, A_ia,jb = δ_ij δ_ab (ε_a-ε_i) + α sum_P B^P_ia B^P_jb - w sum_P \bar{B}^P_ij B^P_ab B_ia,jb = α sum_P B^P_ia B^P_jb - w sum_P \bar{B}^P_ib B^P_ja V_PQ: bare Coulomb and M_PQ: RI metric in the RI basis, W^c = W - V: the correlation part of the GW's static screened interaction. Order: checks, section, window, screening, per-spin slabs, seam, solve, release.