gw_ri_rs_chi_sigma_kernels Module Reference

Shared RI-RS polarizability and self-energy assembly. More...

Functions/Subroutines
subroutine, public	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	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	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').

Detailed Description

Shared RI-RS polarizability and self-energy assembly.

Function/Subroutine Documentation

get_mat_chi_gamma_tau()

subroutine, public gw_ri_rs_chi_sigma_kernels::get_mat_chi_gamma_tau	(	type(post_scf_bandstructure_type), pointer	bs_env,
		type(dbcsr_p_type), dimension(:), pointer	mat_chi_gamma_tau,
		real(kind=dp), intent(in)	cutoff )

Computes χ_PQ(iτ) from the occupied and virtual Green's functions.

Parameters

bs_env	...
mat_chi_Gamma_tau	Response matrices χ_PQ(iτ) to be computed
cutoff	grid-centroid distance cutoff; zero disables geometric truncation

Definition at line 52 of file gw_ri_rs_chi_sigma_kernels.F.

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compute_sigma_x()

subroutine, public gw_ri_rs_chi_sigma_kernels::compute_sigma_x	(	type(post_scf_bandstructure_type), pointer	bs_env,
		type(qs_environment_type), pointer	qs_env,
		type(cp_fm_type), dimension(:), allocatable	fm_sigma_x_gamma,
		real(kind=dp), intent(in)	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').

Parameters

bs_env	...
qs_env	...
fm_Sigma_x_Gamma	...
cutoff	grid-centroid distance cutoff; zero disables geometric truncation

Definition at line 168 of file gw_ri_rs_chi_sigma_kernels.F.

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compute_sigma_c()

subroutine, public gw_ri_rs_chi_sigma_kernels::compute_sigma_c	(	type(post_scf_bandstructure_type), pointer	bs_env,
		type(cp_fm_type), dimension(:), allocatable	fm_w_time,
		type(cp_fm_type), dimension(:, :, :), allocatable	fm_sigma_c_gamma_time,
		real(kind=dp), intent(in)	cutoff,
		logical, intent(in), optional	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').

Parameters

bs_env	...
fm_W_time	...
fm_Sigma_c_Gamma_time	...
cutoff	grid-centroid distance cutoff; zero disables geometric truncation
keep_w_and_files	keep W and scratch files for another Sigma_c evaluation

Definition at line 261 of file gw_ri_rs_chi_sigma_kernels.F.

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