bse_bs_env_link Module Reference

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. More...

Functions/Subroutines
subroutine, public	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.

Detailed Description

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.

History

09.2026 created [Maximilian Graml]

Author

Maximilian Graml

Function/Subroutine Documentation

bse_from_bs_env()

subroutine, public bse_bs_env_link::bse_from_bs_env	(	type(qs_environment_type), pointer	qs_env,
		type(section_vals_type), pointer	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.

Parameters

qs_env	source of bs_env; the slab build reads its blacs context and matrix distribution
bse_section	PROPERTIESBSE

Definition at line 103 of file bse_bs_env_link.F.

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