gw_compute_z_lp_utils Module Reference

Shared numerical operations for computing the RI-RS matrix Z_lP. More...

Functions/Subroutines
subroutine, public	build_gram_jacobi_blas (phi_local, n_local_grid, n_ao_used, tikhonov, d_local, d_vec_local)
	Forms the conditioned dense RI-RS matrix.
subroutine, public	build_jacobi_diag_from_phi (phi_local, n_local_grid, n_ao_used, d_vec_local)
	Computes d_l = 1/sqrt(D_ll) = 1/Σ_μ Φ_μ(r_l)² without forming D.
subroutine, public	scale_rows_by_diag (matrix, diagonal, nrow, ncol)
	Multiplies every matrix row by the corresponding diagonal entry: A(l, :) <- d_l A(l, :).
subroutine, public	store_z_lp_columns (mat_z_lp, z_local, local_grid_idx, n_local_grid, n_loc_ri, atom_p, r_blk_sizes, row_offset, eps_filter)
	Stores dense Z_lP columns in the distributed block-sparse matrix.
subroutine, public	solve_d_lp_distributed (phi_local, d_vec, d_lp, n_loc, n_ao, n_rhs, tikhonov, para_env_sub, blacs_env_sub, fm_struct_d, fm_struct_b, fm_d, fm_b, info)
	Solves D Z = d with ScaLAPACK for one RI atom and replicated inputs.

Detailed Description

Shared numerical operations for computing the RI-RS matrix Z_lP.

History

09.2026 created Jan Wilhelm

Function/Subroutine Documentation

build_gram_jacobi_blas()

subroutine, public gw_compute_z_lp_utils::build_gram_jacobi_blas	(	real(kind=dp), dimension(:, :), intent(in)	phi_local,
		integer, intent(in)	n_local_grid,
		integer, intent(in)	n_ao_used,
		real(kind=dp), intent(in)	tikhonov,
		real(kind=dp), dimension(:, :), intent(out), allocatable	d_local,
		real(kind=dp), dimension(:), intent(out)	d_vec_local )

Forms the conditioned dense RI-RS matrix.

    D_ll'  = [Σ_μ Φ_μ(r_l) Φ_μ(r_l')]²,
    d_l    = 1/sqrt(D_ll),
    D'_ll' = d_l D_ll' d_l' + λ δ_ll'.

  Only the dense single-rank solve needs the complete matrix D'.

Parameters

phi_local	...
n_local_grid	...
n_ao_used	...
tikhonov	...
D_local	...
d_vec_local	...

Definition at line 61 of file gw_compute_Z_lP_utils.F.

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build_jacobi_diag_from_phi()

subroutine, public gw_compute_z_lp_utils::build_jacobi_diag_from_phi	(	real(kind=dp), dimension(:, :), intent(in)	phi_local,
		integer, intent(in)	n_local_grid,
		integer, intent(in)	n_ao_used,
		real(kind=dp), dimension(:), intent(out)	d_vec_local )

Computes d_l = 1/sqrt(D_ll) = 1/Σ_μ Φ_μ(r_l)² without forming D.

Parameters

phi_local	...
n_local_grid	...
n_ao_used	...
d_vec_local	...

Definition at line 120 of file gw_compute_Z_lP_utils.F.

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scale_rows_by_diag()

subroutine, public gw_compute_z_lp_utils::scale_rows_by_diag	(	real(kind=dp), dimension(:, :), intent(inout)	matrix,
		real(kind=dp), dimension(:), intent(in)	diagonal,
		integer, intent(in)	nrow,
		integer, intent(in)	ncol )

Multiplies every matrix row by the corresponding diagonal entry: A(l, :) <- d_l A(l, :).

Parameters

matrix	...
diagonal	...
nrow	...
ncol	...

Definition at line 157 of file gw_compute_Z_lP_utils.F.

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store_z_lp_columns()

subroutine, public gw_compute_z_lp_utils::store_z_lp_columns	(	type(dbcsr_type), intent(inout)	mat_z_lp,
		real(kind=dp), dimension(:, :), intent(in)	z_local,
		integer, dimension(:), intent(in)	local_grid_idx,
		integer, intent(in)	n_local_grid,
		integer, intent(in)	n_loc_ri,
		integer, intent(in)	atom_p,
		integer, dimension(:), intent(in)	r_blk_sizes,
		integer, dimension(:), intent(in)	row_offset,
		real(kind=dp), intent(in)	eps_filter )

Stores dense Z_lP columns in the distributed block-sparse matrix.

Parameters

mat_Z_lP	...
Z_local	...
local_grid_idx	...
n_local_grid	...
n_loc_ri	...
atom_P	...
r_blk_sizes	...
row_offset	...
eps_filter	...

Definition at line 196 of file gw_compute_Z_lP_utils.F.

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solve_d_lp_distributed()

subroutine, public gw_compute_z_lp_utils::solve_d_lp_distributed	(	real(kind=dp), dimension(:, :), intent(in)	phi_local,
		real(kind=dp), dimension(:), intent(in)	d_vec,
		real(kind=dp), dimension(:, :), intent(inout)	d_lp,
		integer, intent(in)	n_loc,
		integer, intent(in)	n_ao,
		integer, intent(in)	n_rhs,
		real(kind=dp), intent(in)	tikhonov,
		type(mp_para_env_type), pointer	para_env_sub,
		type(cp_blacs_env_type), pointer	blacs_env_sub,
		type(cp_fm_struct_type), pointer	fm_struct_d,
		type(cp_fm_struct_type), pointer	fm_struct_b,
		type(cp_fm_type), intent(inout)	fm_d,
		type(cp_fm_type), intent(inout)	fm_b,
		integer, intent(out)	info )

Solves D Z = d with ScaLAPACK for one RI atom and replicated inputs.

  Each rank builds its block-cyclic part of

    D'_ll' = d_l [Σ_μ Φ_μ(r_l) Φ_μ(r_l')]² d_l' + λ δ_ll'.

  The Cholesky solution is gathered into the replicated right-hand side.

Parameters

phi_local	...
d_vec	...
d_lp	...
n_loc	...
n_ao	...
n_rhs	...
tikhonov	...
para_env_sub	...
blacs_env_sub	...
fm_struct_D	...
fm_struct_b	...
fm_D	...
fm_b	...
info	...

Definition at line 265 of file gw_compute_Z_lP_utils.F.

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