Utility methods to build 3-center integral tensors of various types. More...

Data Types
type	distribution_3d_type
type	neighbor_list_3c_type
type	neighbor_list_3c_iterator_type

Functions/Subroutines
subroutine, public	distribution_3d_create (dist_3d, dist1, dist2, dist3, nkind, particle_set, mp_comm_3d, own_comm)
	Create a 3d distribution.
subroutine, public	distribution_3d_destroy (dist)
	Destroy a 3d distribution.
subroutine, public	distribution_2d_create (dist_2d, dist1, dist2, nkind, particle_set, mp_comm_2d, blacs_env_ext)
	Create a 2d distribution. This mainly wraps distribution_2d_create for consistency with distribution_3d_create.
subroutine, public	contiguous_tensor_dist (nel, nbin, weights, limits_start, limits_end, dist)
	contiguous distribution of weighted elements
subroutine, public	create_3c_tensor (t3c, dist_1, dist_2, dist_3, pgrid, sizes_1, sizes_2, sizes_3, map1, map2, name)
	...
subroutine, public	create_2c_tensor (t2c, dist_1, dist_2, pgrid, sizes_1, sizes_2, order, name)
	...
subroutine, public	split_block_sizes (blk_sizes, blk_sizes_split, max_size)
	...
subroutine, public	pgf_block_sizes (atomic_kind_set, basis, min_blk_size, pgf_blk_sizes)
	...
subroutine, public	create_tensor_batches (sizes, nbatches, starts_array, ends_array, starts_array_block, ends_array_block)
	...

Variables
integer, parameter, public	symmetric_none = 0
integer, parameter, public	symmetric_ij = 1
integer, parameter, public	symmetric_jk = 2
integer, parameter, public	symmetrik_ik = 3
integer, parameter, public	symmetric_ijk = 4
integer, parameter, public	default_block_size = 64

Detailed Description

Utility methods to build 3-center integral tensors of various types.

Function/Subroutine Documentation

◆ distribution_3d_create()

subroutine, public qs_tensors_types::distribution_3d_create	(	type(distribution_3d_type)	dist_3d,
		integer, dimension(:), intent(in)	dist1,
		integer, dimension(:), intent(in)	dist2,
		integer, dimension(:), intent(in)	dist3,
		integer, intent(in)	nkind,
		type(particle_type), dimension(:), pointer	particle_set,
		type(mp_cart_type), intent(in)	mp_comm_3d,
		logical, intent(in), optional	own_comm )

Create a 3d distribution.

Parameters

dist_3d	3d distribution object
dist1	distribution vector along 1st process grid dimension
dist2	distribution vector along 2nd process grid dimension
dist3	distribution vector along 3rd process grid dimension
nkind	...
particle_set	...
mp_comm_3d	MPI communicator with a 3d cartesian topology
own_comm	Whether mp_comm_3d should be owned by dist_3d (default false)

Definition at line 90 of file qs_tensors_types.F.

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◆ distribution_3d_destroy()

subroutine, public qs_tensors_types::distribution_3d_destroy ( type(distribution_3d_type) dist )

Destroy a 3d distribution.

Parameters

dist ...

Definition at line 134 of file qs_tensors_types.F.

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◆ distribution_2d_create()

subroutine, public qs_tensors_types::distribution_2d_create	(	type(distribution_2d_type), pointer	dist_2d,
		integer, dimension(:), intent(in)	dist1,
		integer, dimension(:), intent(in)	dist2,
		integer, intent(in)	nkind,
		type(particle_type), dimension(:), pointer	particle_set,
		type(mp_cart_type), intent(in), optional	mp_comm_2d,
		type(cp_blacs_env_type), optional, pointer	blacs_env_ext )

Create a 2d distribution. This mainly wraps distribution_2d_create for consistency with distribution_3d_create.

Parameters

dist_2d	2d distribution object
dist1	distribution vector along 1st process grid dimension
dist2	distribution vector along 2nd process grid dimension
nkind	...
particle_set	...
mp_comm_2d	MPI communicator with a 3d cartesian topology
blacs_env_ext	...

Definition at line 164 of file qs_tensors_types.F.

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◆ contiguous_tensor_dist()

subroutine, public qs_tensors_types::contiguous_tensor_dist	(	integer, intent(in)	nel,
		integer, intent(inout)	nbin,
		integer, dimension(nel), intent(in)	weights,
		integer, dimension(:), intent(out), optional, allocatable	limits_start,
		integer, dimension(:), intent(out), optional, allocatable	limits_end,
		integer, dimension(nel), intent(out), optional	dist )

contiguous distribution of weighted elements

Parameters

nel	...
nbin	...
weights	...
limits_start	...
limits_end	...
dist	...

Definition at line 265 of file qs_tensors_types.F.

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◆ create_3c_tensor()

subroutine, public qs_tensors_types::create_3c_tensor	(	type(dbt_type), intent(out)	t3c,
		integer, dimension(:), intent(out), allocatable	dist_1,
		integer, dimension(:), intent(out), allocatable	dist_2,
		integer, dimension(:), intent(out), allocatable	dist_3,
		type(dbt_pgrid_type), intent(in)	pgrid,
		integer, dimension(:), intent(in)	sizes_1,
		integer, dimension(:), intent(in)	sizes_2,
		integer, dimension(:), intent(in)	sizes_3,
		integer, dimension(:), intent(in)	map1,
		integer, dimension(:), intent(in)	map2,
		character(len=*), intent(in)	name )

...

Parameters

t3c	Create 3-center tensor with load balanced default distribution.
dist_1	...
dist_2	...
dist_3	...
pgrid	...
sizes_1	...
sizes_2	...
sizes_3	...
map1	...
map2	...
name	...

Definition at line 334 of file qs_tensors_types.F.

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◆ create_2c_tensor()

subroutine, public qs_tensors_types::create_2c_tensor	(	type(dbt_type), intent(out)	t2c,
		integer, dimension(:), intent(out), allocatable	dist_1,
		integer, dimension(:), intent(out), allocatable	dist_2,
		type(dbt_pgrid_type), intent(in)	pgrid,
		integer, dimension(:), intent(in)	sizes_1,
		integer, dimension(:), intent(in)	sizes_2,
		integer, dimension(:), intent(in), optional	order,
		character(len=*), intent(in)	name )

...

Parameters

t2c	...
dist_1	...
dist_2	...
pgrid	...
sizes_1	...
sizes_2	...
order	...
name	...

Definition at line 381 of file qs_tensors_types.F.

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◆ split_block_sizes()

subroutine, public qs_tensors_types::split_block_sizes	(	integer, dimension(:), intent(in)	blk_sizes,
		integer, dimension(:), intent(out), allocatable	blk_sizes_split,
		integer, intent(in)	max_size )

...

Parameters

blk_sizes	...
blk_sizes_split	...
max_size	...

Definition at line 427 of file qs_tensors_types.F.

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◆ pgf_block_sizes()

subroutine, public qs_tensors_types::pgf_block_sizes	(	type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		type(gto_basis_set_p_type), dimension(:), intent(in)	basis,
		integer, intent(in)	min_blk_size,
		integer, dimension(:), intent(out), allocatable	pgf_blk_sizes )

...

Parameters

atomic_kind_set	...
basis	...
min_blk_size	...
pgf_blk_sizes	...

Definition at line 463 of file qs_tensors_types.F.

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◆ create_tensor_batches()

subroutine, public qs_tensors_types::create_tensor_batches	(	integer, dimension(:), intent(in)	sizes,
		integer, intent(inout)	nbatches,
		integer, dimension(:), intent(out), allocatable	starts_array,
		integer, dimension(:), intent(out), allocatable	ends_array,
		integer, dimension(:), intent(out), allocatable	starts_array_block,
		integer, dimension(:), intent(out), allocatable	ends_array_block )

...

Parameters

sizes	...
nbatches	...
starts_array	...
ends_array	...
starts_array_block	...
ends_array_block	...

Definition at line 520 of file qs_tensors_types.F.

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Variable Documentation

◆ symmetric_none

integer, parameter, public qs_tensors_types::symmetric_none = 0

Definition at line 52 of file qs_tensors_types.F.

◆ symmetric_ij

integer, parameter, public qs_tensors_types::symmetric_ij = 1

Definition at line 52 of file qs_tensors_types.F.

◆ symmetric_jk

integer, parameter, public qs_tensors_types::symmetric_jk = 2

Definition at line 52 of file qs_tensors_types.F.

◆ symmetrik_ik

integer, parameter, public qs_tensors_types::symmetrik_ik = 3

Definition at line 52 of file qs_tensors_types.F.

◆ symmetric_ijk

integer, parameter, public qs_tensors_types::symmetric_ijk = 4

Definition at line 52 of file qs_tensors_types.F.

◆ default_block_size

integer, parameter, public qs_tensors_types::default_block_size = 64

Definition at line 54 of file qs_tensors_types.F.

Data Types

Functions/Subroutines

Variables

Detailed Description

Function/Subroutine Documentation

◆ distribution_3d_create()

◆ distribution_3d_destroy()

◆ distribution_2d_create()

◆ contiguous_tensor_dist()

◆ create_3c_tensor()

◆ create_2c_tensor()

◆ split_block_sizes()

◆ pgf_block_sizes()

◆ create_tensor_batches()

Variable Documentation

◆ symmetric_none

◆ symmetric_ij

◆ symmetric_jk

◆ symmetrik_ik

◆ symmetric_ijk

◆ default_block_size