gw_compute_z_lp Module Reference

Computes the RI-RS fitting matrix Z_lP. More...

Functions/Subroutines
subroutine, public	compute_z_lp (qs_env, bs_env, ri_rs_grid_points, mat_phi_mu_l, mat_z_lp)
	Computes Z_lP in either the standard tabulated or automatically generated RI basis set.

Detailed Description

Computes the RI-RS fitting matrix Z_lP.

History

09.2026 created Jan Wilhelm 09.2026 moved code by Ritaj Tyagi from gw_non_periodic_ri_rs.F 09.2026 added routine to compute Z_lP for automatic RI optimization

Function/Subroutine Documentation

compute_z_lp()

subroutine, public gw_compute_z_lp::compute_z_lp	(	type(qs_environment_type), pointer	qs_env,
		type(post_scf_bandstructure_type), pointer	bs_env,
		real(kind=dp), dimension(:, :), intent(inout), allocatable	ri_rs_grid_points,
		type(dbcsr_type), intent(inout)	mat_phi_mu_l,
		type(dbcsr_type), intent(out)	mat_z_lp )

Computes Z_lP in either the standard tabulated or automatically generated RI basis set.

For both basis choices, the Z_lP coefficients solve

Σ_l' D_ll' Z_l'P = d_lP, D_ll' = [Σ_μ Φ_μ(r_l) Φ_μ(r_l')]², d_lP = Σ_μν Φ_μ(r_l) Φ_ν(r_l) (μν|P).

An automatically optimized function P may contain RI functions on neighboring atoms. This routine selects the implementation without exposing either implementation outside this module.

Parameters

qs_env	...
bs_env	...
ri_rs_grid_points	...
mat_phi_mu_l	...
mat_Z_lP	...

Definition at line 95 of file gw_compute_Z_lP.F.

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