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

Functions/Subroutines
subroutine, public	build_pgf_product_list (list1, list2, product_list, nproducts, log10_pmax, log10_eps_schwarz, neighbor_cells, cell, potential_parameter, m_max, do_periodic)
	...

subroutine, public	build_pair_list_pgf (npgfa, npgfb, list, zeta, zetb, screen1, screen2, pgf, r_pgf, log10_pmax, log10_eps_schwarz, ra, rb, nelements, neighbor_cells, nimages, do_periodic)
	...

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)
	...

Variables
integer, save, public	pgf_product_list_size = 128

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

◆ build_pgf_product_list()

subroutine, public hfx_pair_list_methods::build_pgf_product_list	(	type(hfx_pgf_list)	list1,
		type(hfx_pgf_list)	list2,
		type(hfx_pgf_product_list), dimension(:), intent(inout), allocatable	product_list,
		integer, intent(out)	nproducts,
		real(dp), intent(in)	log10_pmax,
		real(dp), intent(in)	log10_eps_schwarz,
		type(hfx_cell_type), dimension(:), pointer	neighbor_cells,
		type(cell_type), pointer	cell,
		type(hfx_potential_type)	potential_parameter,
		integer, intent(in)	m_max,
		logical, intent(in)	do_periodic
	)

...

Parameters

list1	...
list2	...
product_list	...
nproducts	...
log10_pmax	...
log10_eps_schwarz	...
neighbor_cells	...
cell	...
potential_parameter	...
m_max	...
do_periodic	...

Definition at line 66 of file hfx_pair_list_methods.F.

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◆ build_pair_list_pgf()

subroutine, public hfx_pair_list_methods::build_pair_list_pgf	(	integer, intent(in)	npgfa,
		integer, intent(in)	npgfb,
		type(hfx_pgf_list), dimension(npgfa*npgfb)	list,
		real(dp), dimension(1:npgfa), intent(in)	zeta,
		real(dp), dimension(1:npgfb), intent(in)	zetb,
		real(dp), dimension(2), intent(in)	screen1,
		real(dp), dimension(2), intent(in)	screen2,
		type(hfx_screen_coeff_type), dimension(:, :), pointer	pgf,
		type(hfx_screen_coeff_type), dimension(:, :), pointer	r_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,
		integer, dimension(npgfa*npgfb)	nimages,
		logical, intent(in)	do_periodic
	)

...

Parameters

npgfa	...
npgfb	...
list	...
zeta	...
zetb	...
screen1	...
screen2	...
pgf	...
R_pgf	...
log10_pmax	...
log10_eps_schwarz	...
ra	...
rb	...
nelements	...
neighbor_cells	...
nimages	...
do_periodic	...

Definition at line 342 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(out)	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 461 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 556 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)	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 642 of file hfx_pair_list_methods.F.

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Variable Documentation

◆ pgf_product_list_size

integer, save, public hfx_pair_list_methods::pgf_product_list_size = 128

Definition at line 46 of file hfx_pair_list_methods.F.

Functions/Subroutines

Variables

Detailed Description

Function/Subroutine Documentation

◆ build_pgf_product_list()

◆ build_pair_list_pgf()

◆ build_pair_list()

◆ build_atomic_pair_list()

◆ build_pair_list_mp2()

Variable Documentation

◆ pgf_product_list_size