hfx_pair_list_methods Module Reference

Routines for optimizing load balance between processes in HFX calculations. More...

Data Types
type	bra_t

Functions/Subroutines
subroutine, public	allocate_bra (bra, max_npgf, max_ncell)
	Allocates all arrays within a Bra_t structure.
subroutine, public	build_pair_list_pbc_pgf (npgfa, npgfb, bra, screen1, screen2, pgf, log10_pmax, log10_eps_schwarz, ra, rb, nelements, neighbor_cells, do_periodic)
	Builds a screened list of primitives from centers A and B, intersecting with another shell.
subroutine, public	build_pair_list (natom, list, set_list, i_start, i_end, j_start, j_end, kind_of, basis_parameter, particle_set, do_periodic, coeffs_set, coeffs_kind, coeffs_kind_max0, log10_eps_schwarz, cell, pmax_blocks, atomic_pair_list)
	...
subroutine, public	build_atomic_pair_list (natom, atomic_pair_list, kind_of, basis_parameter, particle_set, do_periodic, coeffs_kind, coeffs_kind_max0, log10_eps_schwarz, cell, blocks)
	...
subroutine, public	build_pair_list_mp2 (natom, list, set_list, i_start, i_end, j_start, j_end, kind_of, basis_parameter, particle_set, do_periodic, coeffs_set, coeffs_kind, coeffs_kind_max0, log10_eps_schwarz, cell, pmax_blocks, atomic_pair_list, skip_atom_symmetry)
	...

Detailed Description

Routines for optimizing load balance between processes in HFX calculations.

History

04.2008 created [Manuel Guidon] 11.2019 fixed initial value for potential_id (A. Bussy)

Author

Manuel Guidon

Function/Subroutine Documentation

allocate_bra()

subroutine, public hfx_pair_list_methods::allocate_bra	(	type(bra_t), pointer	bra,
		integer	max_npgf,
		integer	max_ncell )

Allocates all arrays within a Bra_t structure.

This subroutine ensures that a given Bra_t pointer has allocated memory for storing primitive Gaussian pair indices, screening data, and cell indices. Existing allocations are safely deallocated first.

Parameters

[in,out]	bra	Pointer to the Bra_t structure to allocate.
[in]	max_npgf	Maximum number of primitives per shell.
[in]	max_ncell	Maximum number of neighbor cells.

Note

The arrays are allocated as follows:

• pgf_idx(3, max_npgf^2 * max_ncell)
• pgf_scr(5, max_npgf^2 * max_ncell)
• cell_idx(3, max_ncell)

Definition at line 65 of file hfx_pair_list_methods.F.

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build_pair_list_pbc_pgf()

subroutine, public hfx_pair_list_methods::build_pair_list_pbc_pgf	(	integer, intent(in)	npgfa,
		integer, intent(in)	npgfb,
		type(bra_t), pointer	bra,
		real(dp), dimension(2), intent(in)	screen1,
		real(dp), dimension(2), intent(in)	screen2,
		type(hfx_screen_coeff_type), dimension(:, :), pointer	pgf,
		real(dp), intent(in)	log10_pmax,
		real(dp), intent(in)	log10_eps_schwarz,
		real(dp), dimension(3), intent(in)	ra,
		real(dp), dimension(3), intent(in)	rb,
		integer, intent(out)	nelements,
		type(hfx_cell_type), dimension(:), pointer	neighbor_cells,
		logical, intent(in)	do_periodic )

Builds a screened list of primitives from centers A and B, intersecting with another shell.

This subroutine populates the Bra_t structure with indices and screening data for primitive Gaussian pairs (ipgf,jpgf,n3) that pass the Schwarz screening criterion

Parameters

[in]	npgfa	Number of primitives in shell A
[in]	npgfb	Number of primitives in shell B
[out]	bra	Pointer to Bra_t structure to populate
[in]	screen1	Screening coeffiecients for the AB pair based on most diffuse pgf
[in]	screen2	Screening coeffiecients for the CD pair based on most diffuse pgf
[in]	pgf	Screening coeeficents for primitive gaussians
[in]	log10_pmax	Log10 of maximum integral prefactor
[in]	log10_eps_schwarz	Log10 of Schwarz screening threshold
[in]	ra	Cartesian coordinates of center A
[in]	rb	Cartesian coordinates of center B
[out]	nelements	Total number of valid primitives found
[in]	neighbor_cells	Array of lattice vectors
[in]	do_periodic	Logical flag for periodic boundary conditions on B

Note

Loops over all cells, shifting the B shell position accordingly Only pairs satisfying the screening condition are stored.

Each valid cell contributes a block of pairs stored contiguously in brapgf_idx, with cell metadata stored in bracell_idx

screening primitive pairs (ipgf, jpgf) using both coarse and fine screening thresholds

Definition at line 104 of file hfx_pair_list_methods.F.

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build_pair_list()

subroutine, public hfx_pair_list_methods::build_pair_list	(	integer, intent(in)	natom,
		type(pair_list_type), intent(inout)	list,
		type(pair_set_list_type), dimension(:), intent(out)	set_list,
		integer, intent(in)	i_start,
		integer, intent(in)	i_end,
		integer, intent(in)	j_start,
		integer, intent(in)	j_end,
		integer, dimension(*), intent(in)	kind_of,
		type(hfx_basis_type), dimension(:), intent(in), pointer	basis_parameter,
		type(particle_type), dimension(:), intent(in), pointer	particle_set,
		logical, intent(in)	do_periodic,
		type(hfx_screen_coeff_type), dimension(:, :, :, :), intent(in), pointer	coeffs_set,
		type(hfx_screen_coeff_type), dimension(:, :), intent(in)	coeffs_kind,
		real(kind=dp), intent(in)	coeffs_kind_max0,
		real(kind=dp), intent(in)	log10_eps_schwarz,
		type(cell_type), pointer	cell,
		real(dp), intent(in)	pmax_blocks,
		logical, dimension(natom, natom), intent(in)	atomic_pair_list )

...

Parameters

natom	...
list	...
set_list	...
i_start	...
i_end	...
j_start	...
j_end	...
kind_of	...
basis_parameter	...
particle_set	...
do_periodic	...
coeffs_set	...
coeffs_kind	...
coeffs_kind_max0	...
log10_eps_schwarz	...
cell	...
pmax_blocks	...
atomic_pair_list	...

Definition at line 189 of file hfx_pair_list_methods.F.

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build_atomic_pair_list()

subroutine, public hfx_pair_list_methods::build_atomic_pair_list	(	integer, intent(in)	natom,
		logical, dimension(natom, natom)	atomic_pair_list,
		integer, dimension(*), intent(in)	kind_of,
		type(hfx_basis_type), dimension(:), intent(in), pointer	basis_parameter,
		type(particle_type), dimension(:), intent(in), pointer	particle_set,
		logical, intent(in)	do_periodic,
		type(hfx_screen_coeff_type), dimension(:, :), intent(in)	coeffs_kind,
		real(kind=dp), intent(in)	coeffs_kind_max0,
		real(kind=dp), intent(in)	log10_eps_schwarz,
		type(cell_type), pointer	cell,
		type(hfx_block_range_type), dimension(:), intent(in), pointer	blocks )

...

Parameters

natom	...
atomic_pair_list	...
kind_of	...
basis_parameter	...
particle_set	...
do_periodic	...
coeffs_kind	...
coeffs_kind_max0	...
log10_eps_schwarz	...
cell	...
blocks	...

Definition at line 284 of file hfx_pair_list_methods.F.

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build_pair_list_mp2()

subroutine, public hfx_pair_list_methods::build_pair_list_mp2	(	integer, intent(in)	natom,
		type(pair_list_type_mp2), intent(inout)	list,
		type(pair_set_list_type), dimension(:), intent(out)	set_list,
		integer, intent(in)	i_start,
		integer, intent(in)	i_end,
		integer, intent(in)	j_start,
		integer, intent(in)	j_end,
		integer, dimension(*), intent(in)	kind_of,
		type(hfx_basis_type), dimension(:), intent(in), pointer	basis_parameter,
		type(particle_type), dimension(:), intent(in), pointer	particle_set,
		logical, intent(in)	do_periodic,
		type(hfx_screen_coeff_type), dimension(:, :, :, :), intent(in), pointer	coeffs_set,
		type(hfx_screen_coeff_type), dimension(:, :), intent(in)	coeffs_kind,
		real(kind=dp), intent(in)	coeffs_kind_max0,
		real(kind=dp), intent(in)	log10_eps_schwarz,
		type(cell_type), pointer	cell,
		real(dp), intent(in)	pmax_blocks,
		logical, dimension(natom, natom), intent(in)	atomic_pair_list,
		logical, intent(in), optional	skip_atom_symmetry )

...

Parameters

natom	...
list	...
set_list	...
i_start	...
i_end	...
j_start	...
j_end	...
kind_of	...
basis_parameter	...
particle_set	...
do_periodic	...
coeffs_set	...
coeffs_kind	...
coeffs_kind_max0	...
log10_eps_schwarz	...
cell	...
pmax_blocks	...
atomic_pair_list	...
skip_atom_symmetry	...

Definition at line 370 of file hfx_pair_list_methods.F.

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