Utility method to build 3-center integrals for small cell GW. More...

Data Types
type	gw_3c_ctx_type
	Shared read-only context for repeated 3-center integral block builds: screening parameters, basis maxima, contracted sphi tables, and the one-time gamma / truncated-Coulomb table initializations. Create and release OUTSIDE any OMP parallel region; creation is MPI-collective when the potential is truncated. More...
type	gw_3c_ws_type
	Per-thread workspace for 3-center integral block builds: libint object + contraction buffers. Each thread creates its own (inside the parallel region is fine). More...

Functions/Subroutines
subroutine, public	gw_3c_ctx_create (ctx, bs_env, potential_parameter, basis_j, basis_k, basis_i)
	Build the shared 3c-integral context from the band-structure environment and explicitly supplied potential and basis sets.
subroutine, public	gw_3c_ctx_release (ctx)
	Releases the shared 3c-integral context.
subroutine, public	gw_3c_ws_create (ws, ctx)
	Creates a per-thread 3c workspace: libint object + LIBXSMM contraction buffers.
subroutine, public	gw_3c_ws_release (ws)
	Releases a per-thread 3c workspace.
subroutine, public	build_3c_integral_block_ctx (int_3c, ctx, ws, atom_j, atom_k, atom_i, cell_j, cell_k, cell_i, j_offset, k_offset, i_offset, screened)
	Computes the 3c integral block (mu(atom_j) nu(atom_k) \| P(atom_i)) for ONE atom triple, accumulating into the caller-zeroed int_3c at the given block offsets. Thread-safe: reads the frozen ctx + read-only module tables, mutates only its arguments and the per-thread ws.
subroutine, public	build_3c_integral_block (int_3c, qs_env, potential_parameter, basis_j, basis_k, basis_i, cell_j, cell_k, cell_i, atom_j, atom_k, atom_i, j_bf_start_from_atom, k_bf_start_from_atom, i_bf_start_from_atom)
	...

Detailed Description

Utility method to build 3-center integrals for small cell GW.

Function/Subroutine Documentation

◆ gw_3c_ctx_create()

subroutine, public gw_utils_compute_integrals::gw_3c_ctx_create	(	type(gw_3c_ctx_type), intent(out)	ctx,
		type(post_scf_bandstructure_type), pointer	bs_env,
		type(libint_potential_type), intent(in)	potential_parameter,
		type(gto_basis_set_p_type), dimension(:)	basis_j,
		type(gto_basis_set_p_type), dimension(:)	basis_k,
		type(gto_basis_set_p_type), dimension(:)	basis_i )

Build the shared 3c-integral context from the band-structure environment and explicitly supplied potential and basis sets.

Parameters

ctx	...
bs_env	...
potential_parameter	...
basis_j	...
basis_k	...
basis_i	...

Definition at line 107 of file gw_utils_compute_integrals.F.

Here is the call graph for this function:

Here is the caller graph for this function:

◆ gw_3c_ctx_release()

subroutine, public gw_utils_compute_integrals::gw_3c_ctx_release ( type(gw_3c_ctx_type), intent(inout) ctx )

Releases the shared 3c-integral context.

Parameters

ctx ...

Definition at line 274 of file gw_utils_compute_integrals.F.

Here is the caller graph for this function:

◆ gw_3c_ws_create()

subroutine, public gw_utils_compute_integrals::gw_3c_ws_create	(	type(gw_3c_ws_type), intent(out)	ws,
		type(gw_3c_ctx_type), intent(in)	ctx )

Creates a per-thread 3c workspace: libint object + LIBXSMM contraction buffers.

Parameters

ws	...
ctx	...

Definition at line 301 of file gw_utils_compute_integrals.F.

Here is the call graph for this function:

Here is the caller graph for this function:

◆ gw_3c_ws_release()

subroutine, public gw_utils_compute_integrals::gw_3c_ws_release ( type(gw_3c_ws_type), intent(inout) ws )

Releases a per-thread 3c workspace.

Parameters

ws ...

Definition at line 318 of file gw_utils_compute_integrals.F.

Here is the call graph for this function:

Here is the caller graph for this function:

◆ build_3c_integral_block_ctx()

subroutine, public gw_utils_compute_integrals::build_3c_integral_block_ctx	(	real(kind=dp), dimension(:, :, :)	int_3c,
		type(gw_3c_ctx_type), intent(in)	ctx,
		type(gw_3c_ws_type), intent(inout)	ws,
		integer, intent(in)	atom_j,
		integer, intent(in)	atom_k,
		integer, intent(in)	atom_i,
		integer, dimension(3), intent(in), optional	cell_j,
		integer, dimension(3), intent(in), optional	cell_k,
		integer, dimension(3), intent(in), optional	cell_i,
		integer, intent(in), optional	j_offset,
		integer, intent(in), optional	k_offset,
		integer, intent(in), optional	i_offset,
		logical, intent(out), optional	screened )

Computes the 3c integral block (mu(atom_j) nu(atom_k) | P(atom_i)) for ONE atom triple, accumulating into the caller-zeroed int_3c at the given block offsets. Thread-safe: reads the frozen ctx + read-only module tables, mutates only its arguments and the per-thread ws.

Parameters

int_3c	pre-zeroed target; the triple's contribution is accumulated in place
ctx	shared context from gw_3c_ctx_create
ws	per-thread workspace from gw_3c_ws_create
atom_j	...
atom_k	...
atom_i	...
cell_j	...
cell_k	...
cell_i	...
j_offset	block offset of atom_j's first sgf in int_3c dim 1 (default 0)
k_offset	block offset of atom_k's first sgf in int_3c dim 2 (default 0)
i_offset	block offset of atom_i's first RI sgf in int_3c dim 3 (default 0)
screened	.TRUE. if the kind-radius screens killed the whole triple (int_3c untouched)

Definition at line 347 of file gw_utils_compute_integrals.F.

Here is the call graph for this function:

Here is the caller graph for this function:

◆ build_3c_integral_block()

subroutine, public gw_utils_compute_integrals::build_3c_integral_block	(	real(kind=dp), dimension(:, :, :)	int_3c,
		type(qs_environment_type), pointer	qs_env,
		type(libint_potential_type), intent(in)	potential_parameter,
		type(gto_basis_set_p_type), dimension(:)	basis_j,
		type(gto_basis_set_p_type), dimension(:)	basis_k,
		type(gto_basis_set_p_type), dimension(:)	basis_i,
		integer, dimension(3), intent(in), optional	cell_j,
		integer, dimension(3), intent(in), optional	cell_k,
		integer, dimension(3), intent(in), optional	cell_i,
		integer, intent(in), optional	atom_j,
		integer, intent(in), optional	atom_k,
		integer, intent(in), optional	atom_i,
		integer, dimension(:), optional	j_bf_start_from_atom,
		integer, dimension(:), optional	k_bf_start_from_atom,
		integer, dimension(:), optional	i_bf_start_from_atom )

...

Parameters

int_3c	...
qs_env	...
potential_parameter	...
basis_j	...
basis_k	...
basis_i	...
cell_j	...
cell_k	...
cell_i	...
atom_j	...
atom_k	...
atom_i	...
j_bf_start_from_atom	...
k_bf_start_from_atom	...
i_bf_start_from_atom	...

Definition at line 501 of file gw_utils_compute_integrals.F.

Here is the call graph for this function:

Here is the caller graph for this function:

Data Types

Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ gw_3c_ctx_create()

◆ gw_3c_ctx_release()

◆ gw_3c_ws_create()

◆ gw_3c_ws_release()

◆ build_3c_integral_block_ctx()

◆ build_3c_integral_block()