gw_large_cell_gamma_ri_rs Module Reference

GW using RI-RS Approximation for molecules. More...

Functions/Subroutines
subroutine, public	gw_calc_large_cell_gamma_ri_rs (qs_env, bs_env)
	GW calculation using RI-RS formalism for molecules.
subroutine, public	contract_a_b_a (transa_left, transa_right, matrix_a, matrix_b, matrix_out, eps_filter)
	Generalized routine to compute OUT = A * B * A^T OR OUT = A^T * B * A using DBCSR.
subroutine, public	hadamard_product_inplace (matrix_a, matrix_b, fac)
	In-place Hadamard A <- fac * (A ◦ B). Value mutation only (no block insert/delete), so iterating A while writing through the block pointer is safe.
subroutine, public	setup_square_topology (matrix_template, dim_type, square_dist, blk_sizes, mapped_dist)
	DBCSR Topology Generation.
subroutine, public	release_dbcsr_topology_and_matrices (dist, mapped_dist, m1, m2, m3, m4)
	DBCSR matrices deallocation.

Detailed Description

GW using RI-RS Approximation for molecules.

History

04.2026 created [Ritaj Tyagi]

Function/Subroutine Documentation

gw_calc_large_cell_gamma_ri_rs()

subroutine, public gw_large_cell_gamma_ri_rs::gw_calc_large_cell_gamma_ri_rs	(	type(qs_environment_type), pointer	qs_env,
		type(post_scf_bandstructure_type), pointer	bs_env
	)

GW calculation using RI-RS formalism for molecules.

Parameters

qs_env	...
bs_env	...

Definition at line 106 of file gw_large_cell_gamma_ri_rs.F.

Here is the call graph for this function:

Here is the caller graph for this function:

contract_a_b_a()

subroutine, public gw_large_cell_gamma_ri_rs::contract_a_b_a	(	character(len=1), intent(in)	transa_left,
		character(len=1), intent(in)	transa_right,
		type(dbcsr_type), intent(inout)	matrix_a,
		type(dbcsr_type), intent(inout)	matrix_b,
		type(dbcsr_type), intent(inout)	matrix_out,
		real(kind=dp), intent(in)	eps_filter
	)

Generalized routine to compute OUT = A * B * A^T OR OUT = A^T * B * A using DBCSR.

Parameters

transA_left	...
transA_right	...
matrix_A	...
matrix_B	...
matrix_out	...
eps_filter	...

Definition at line 1284 of file gw_large_cell_gamma_ri_rs.F.

Here is the call graph for this function:

Here is the caller graph for this function:

hadamard_product_inplace()

subroutine, public gw_large_cell_gamma_ri_rs::hadamard_product_inplace	(	type(dbcsr_type), intent(inout)	matrix_a,
		type(dbcsr_type), intent(inout)	matrix_b,
		real(kind=dp), intent(in)	fac
	)

In-place Hadamard A <- fac * (A ◦ B). Value mutation only (no block insert/delete), so iterating A while writing through the block pointer is safe.

Parameters

matrix_A	in/out factor (overwritten by the product)
matrix_B	second factor (looked up; blocks absent in B zero the A block)
fac	(Scaling factor applied to the product)

Definition at line 1372 of file gw_large_cell_gamma_ri_rs.F.

Here is the call graph for this function:

Here is the caller graph for this function:

setup_square_topology()

subroutine, public gw_large_cell_gamma_ri_rs::setup_square_topology	(	type(dbcsr_type), intent(in)	matrix_template,
		character(len=*), intent(in)	dim_type,
		type(dbcsr_distribution_type), intent(out)	square_dist,
		integer, dimension(:), intent(out), pointer	blk_sizes,
		integer, dimension(:), intent(out), pointer	mapped_dist
	)

DBCSR Topology Generation.

Parameters

matrix_template	...
dim_type	...
square_dist	...
blk_sizes	...
mapped_dist	...

Definition at line 2023 of file gw_large_cell_gamma_ri_rs.F.

Here is the call graph for this function:

Here is the caller graph for this function:

release_dbcsr_topology_and_matrices()

subroutine, public gw_large_cell_gamma_ri_rs::release_dbcsr_topology_and_matrices	(	type(dbcsr_distribution_type), intent(inout), optional	dist,
		integer, dimension(:), intent(inout), optional, pointer	mapped_dist,
		type(dbcsr_type), intent(inout), optional	m1,
		type(dbcsr_type), intent(inout), optional	m2,
		type(dbcsr_type), intent(inout), optional	m3,
		type(dbcsr_type), intent(inout), optional	m4
	)

DBCSR matrices deallocation.

Parameters

dist	...
mapped_dist	...
m1	...
m2	...
m3	...
m4	...

Definition at line 2080 of file gw_large_cell_gamma_ri_rs.F.

Here is the call graph for this function:

Here is the caller graph for this function: