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

Functions/Subroutines
subroutine, public	build_2c_neighbor_lists (ij_list, basis_i, basis_j, potential_parameter, name, qs_env, sym_ij, molecular, dist_2d, pot_to_rad)
	Build 2-center neighborlists adapted to different operators This mainly wraps build_neighbor_lists for consistency with build_3c_neighbor_lists. More...

subroutine, public	build_3c_neighbor_lists (ijk_list, basis_i, basis_j, basis_k, dist_3d, potential_parameter, name, qs_env, sym_ij, sym_jk, sym_ik, molecular, op_pos, own_dist)
	Build a 3-center neighbor list. More...

subroutine, public	neighbor_list_3c_destroy (ijk_list)
	Destroy 3c neighborlist. More...

subroutine, public	neighbor_list_3c_iterator_create (iterator, ijk_nl)
	Create a 3-center neighborlist iterator. More...

subroutine, public	neighbor_list_3c_iterator_destroy (iterator)
	Destroy 3c-nl iterator. More...

recursive integer function, public	neighbor_list_3c_iterate (iterator)
	Iterate 3c-nl iterator. More...

subroutine, public	get_3c_iterator_info (iterator, ikind, jkind, kkind, nkind, iatom, jatom, katom, rij, rjk, rik, cell_j, cell_k)
	Get info of current iteration. More...

subroutine, public	build_3c_derivatives (t3c_der_i, t3c_der_k, filter_eps, qs_env, nl_3c, basis_i, basis_j, basis_k, potential_parameter, der_eps, op_pos, do_kpoints, do_hfx_kpoints, bounds_i, bounds_j, bounds_k, RI_range, img_to_RI_cell)
	Build 3-center derivative tensors. More...

subroutine, public	calc_3c_virial (work_virial, t3c_trace, pref, qs_env, nl_3c, basis_i, basis_j, basis_k, potential_parameter, der_eps, op_pos)
	Calculates the 3c virial contributions on the fly. More...

subroutine, public	build_3c_integrals (t3c, filter_eps, qs_env, nl_3c, basis_i, basis_j, basis_k, potential_parameter, int_eps, op_pos, do_kpoints, do_hfx_kpoints, desymmetrize, bounds_i, bounds_j, bounds_k, RI_range, img_to_RI_cell)
	Build 3-center integral tensor. More...

subroutine, public	build_2c_derivatives (t2c_der, filter_eps, qs_env, nl_2c, basis_i, basis_j, potential_parameter, do_kpoints)
	Calculates the derivatives of 2-center integrals, wrt to the first center. More...

subroutine, public	calc_2c_virial (work_virial, t2c_trace, pref, qs_env, nl_2c, basis_i, basis_j, potential_parameter)
	Calculates the virial coming from 2c derivatives on the fly. More...

subroutine, public	build_2c_integrals (t2c, filter_eps, qs_env, nl_2c, basis_i, basis_j, potential_parameter, do_kpoints, do_hfx_kpoints, ext_kpoints, regularization_RI)
	... More...

subroutine, public	compress_tensor (tensor, blk_indices, compressed, eps, memory)
	... More...

subroutine, public	decompress_tensor (tensor, blk_indices, compressed, eps)
	... More...

subroutine, public	get_tensor_occupancy (tensor, nze, occ)
	... More...

Detailed Description

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

Function/Subroutine Documentation

◆ build_2c_neighbor_lists()

subroutine, public qs_tensors::build_2c_neighbor_lists	(	type(neighbor_list_set_p_type), dimension(:), pointer	ij_list,
		type(gto_basis_set_p_type), dimension(:)	basis_i,
		type(gto_basis_set_p_type), dimension(:)	basis_j,
		type(libint_potential_type), intent(in)	potential_parameter,
		character(len=*), intent(in)	name,
		type(qs_environment_type), pointer	qs_env,
		logical, intent(in), optional	sym_ij,
		logical, intent(in), optional	molecular,
		type(distribution_2d_type), optional, pointer	dist_2d,
		integer, intent(in), optional	pot_to_rad
	)

Build 2-center neighborlists adapted to different operators This mainly wraps build_neighbor_lists for consistency with build_3c_neighbor_lists.

Parameters

ij_list	2c neighbor list for atom pairs i, j
basis_i	basis object for atoms i
basis_j	basis object for atoms j
potential_parameter	...
name	name of 2c neighbor list
qs_env	...
sym_ij	Symmetry in i, j (default .TRUE.)
molecular	...
dist_2d	optionally a custom 2d distribution
pot_to_rad	which radius (1 for i, 2 for j) should be adapted to incorporate potential

Definition at line 141 of file qs_tensors.F.

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◆ build_3c_neighbor_lists()

subroutine, public qs_tensors::build_3c_neighbor_lists	(	type(neighbor_list_3c_type), intent(out)	ijk_list,
		type(gto_basis_set_p_type), dimension(:)	basis_i,
		type(gto_basis_set_p_type), dimension(:)	basis_j,
		type(gto_basis_set_p_type), dimension(:)	basis_k,
		type(distribution_3d_type), intent(in)	dist_3d,
		type(libint_potential_type), intent(in)	potential_parameter,
		character(len=*), intent(in)	name,
		type(qs_environment_type), pointer	qs_env,
		logical, intent(in), optional	sym_ij,
		logical, intent(in), optional	sym_jk,
		logical, intent(in), optional	sym_ik,
		logical, intent(in), optional	molecular,
		integer, intent(in), optional	op_pos,
		logical, intent(in), optional	own_dist
	)

Build a 3-center neighbor list.

Parameters

ijk_list	3c neighbor list for atom triples i, j, k
basis_i	basis object for atoms i
basis_j	basis object for atoms j
basis_k	basis object for atoms k
dist_3d	3d distribution object
potential_parameter	...
name	name of 3c neighbor list
qs_env	...
sym_ij	Symmetry in i, j (default .FALSE.)
sym_jk	Symmetry in j, k (default .FALSE.)
sym_ik	Symmetry in i, k (default .FALSE.)
molecular	??? not tested
op_pos	...
own_dist	...

Definition at line 278 of file qs_tensors.F.

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◆ neighbor_list_3c_destroy()

subroutine, public qs_tensors::neighbor_list_3c_destroy ( type(neighbor_list_3c_type), intent(inout) ijk_list )

Destroy 3c neighborlist.

Parameters

ijk_list ...

Definition at line 382 of file qs_tensors.F.

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◆ neighbor_list_3c_iterator_create()

subroutine, public qs_tensors::neighbor_list_3c_iterator_create	(	type(neighbor_list_3c_iterator_type), intent(out)	iterator,
		type(neighbor_list_3c_type), intent(in)	ijk_nl
	)

Create a 3-center neighborlist iterator.

Parameters

iterator	...
ijk_nl	...

Definition at line 399 of file qs_tensors.F.

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◆ neighbor_list_3c_iterator_destroy()

subroutine, public qs_tensors::neighbor_list_3c_iterator_destroy ( type(neighbor_list_3c_iterator_type), intent(inout) iterator )

Destroy 3c-nl iterator.

Parameters

iterator ...

Definition at line 444 of file qs_tensors.F.

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◆ neighbor_list_3c_iterate()

recursive integer function, public qs_tensors::neighbor_list_3c_iterate ( type(neighbor_list_3c_iterator_type), intent(inout) iterator )

Iterate 3c-nl iterator.

Parameters

iterator ...

Returns: 0 if successful; 1 if end was reached

Definition at line 466 of file qs_tensors.F.

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◆ get_3c_iterator_info()

subroutine, public qs_tensors::get_3c_iterator_info	(	type(neighbor_list_3c_iterator_type), intent(inout)	iterator,
		integer, intent(out), optional	ikind,
		integer, intent(out), optional	jkind,
		integer, intent(out), optional	kkind,
		integer, intent(out), optional	nkind,
		integer, intent(out), optional	iatom,
		integer, intent(out), optional	jatom,
		integer, intent(out), optional	katom,
		real(kind=dp), dimension(3), intent(out), optional	rij,
		real(kind=dp), dimension(3), intent(out), optional	rjk,
		real(kind=dp), dimension(3), intent(out), optional	rik,
		integer, dimension(3), intent(out), optional	cell_j,
		integer, dimension(3), intent(out), optional	cell_k
	)

Get info of current iteration.

Parameters

iterator	...
ikind	...
jkind	...
kkind	...
nkind	...
iatom	...
jatom	...
katom	...
rij	...
rjk	...
rik	...
cell_j	...
cell_k	...

Returns: ...

Definition at line 562 of file qs_tensors.F.

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◆ build_3c_derivatives()

subroutine, public qs_tensors::build_3c_derivatives	(	type(dbt_type), dimension(:, :, :), intent(inout)	t3c_der_i,
		type(dbt_type), dimension(:, :, :), intent(inout)	t3c_der_k,
		real(kind=dp), intent(in)	filter_eps,
		type(qs_environment_type), pointer	qs_env,
		type(neighbor_list_3c_type), intent(inout)	nl_3c,
		type(gto_basis_set_p_type), dimension(:)	basis_i,
		type(gto_basis_set_p_type), dimension(:)	basis_j,
		type(gto_basis_set_p_type), dimension(:)	basis_k,
		type(libint_potential_type), intent(in)	potential_parameter,
		real(kind=dp), intent(in), optional	der_eps,
		integer, intent(in), optional	op_pos,
		logical, intent(in), optional	do_kpoints,
		logical, intent(in), optional	do_hfx_kpoints,
		integer, dimension(2), intent(in), optional	bounds_i,
		integer, dimension(2), intent(in), optional	bounds_j,
		integer, dimension(2), intent(in), optional	bounds_k,
		real(dp), intent(in), optional	RI_range,
		integer, dimension(:), intent(in), optional	img_to_RI_cell
	)

Build 3-center derivative tensors.

Parameters

t3c_der_i	empty DBCSR tensor which will contain the 1st center derivatives
t3c_der_k	empty DBCSR tensor which will contain the 3rd center derivatives
filter_eps	Filter threshold for tensor blocks
qs_env	...
nl_3c	3-center neighborlist
basis_i	...
basis_j	...
basis_k	...
potential_parameter	...
der_eps	neglect integrals smaller than der_eps
op_pos	operator position. 1: calculate (i\|jk) integrals, 2: calculate (ij\|k) integrals
do_kpoints	... this routine requires that libint has been static initialised somewhere else
do_hfx_kpoints	...
bounds_i	...
bounds_j	...
bounds_k	...
RI_range	...
img_to_RI_cell	...

Definition at line 1141 of file qs_tensors.F.

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◆ calc_3c_virial()

subroutine, public qs_tensors::calc_3c_virial	(	real(dp), dimension(3, 3), intent(inout)	work_virial,
		type(dbt_type), intent(inout)	t3c_trace,
		real(kind=dp), intent(in)	pref,
		type(qs_environment_type), pointer	qs_env,
		type(neighbor_list_3c_type), intent(inout)	nl_3c,
		type(gto_basis_set_p_type), dimension(:)	basis_i,
		type(gto_basis_set_p_type), dimension(:)	basis_j,
		type(gto_basis_set_p_type), dimension(:)	basis_k,
		type(libint_potential_type), intent(in)	potential_parameter,
		real(kind=dp), intent(in), optional	der_eps,
		integer, intent(in), optional	op_pos
	)

Calculates the 3c virial contributions on the fly.

Parameters

work_virial	...
t3c_trace	the tensor with which the trace should be taken
pref	...
qs_env	...
nl_3c	3-center neighborlist, with a distribution matching that of t3c_trace
basis_i	...
basis_j	...
basis_k	...
potential_parameter	...
der_eps	neglect integrals smaller than der_eps
op_pos	operator position. 1: calculate (i\|jk) integrals, 2: calculate (ij\|k) integrals this routine requires that libint has been static initialised somewhere else

Definition at line 1865 of file qs_tensors.F.

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◆ build_3c_integrals()

subroutine, public qs_tensors::build_3c_integrals	(	type(dbt_type), dimension(:, :), intent(inout)	t3c,
		real(kind=dp), intent(in)	filter_eps,
		type(qs_environment_type), pointer	qs_env,
		type(neighbor_list_3c_type), intent(inout)	nl_3c,
		type(gto_basis_set_p_type), dimension(:)	basis_i,
		type(gto_basis_set_p_type), dimension(:)	basis_j,
		type(gto_basis_set_p_type), dimension(:)	basis_k,
		type(libint_potential_type), intent(in)	potential_parameter,
		real(kind=dp), intent(in), optional	int_eps,
		integer, intent(in), optional	op_pos,
		logical, intent(in), optional	do_kpoints,
		logical, intent(in), optional	do_hfx_kpoints,
		logical, intent(in), optional	desymmetrize,
		integer, dimension(2), intent(in), optional	bounds_i,
		integer, dimension(2), intent(in), optional	bounds_j,
		integer, dimension(2), intent(in), optional	bounds_k,
		real(dp), intent(in), optional	RI_range,
		integer, dimension(:), intent(in), optional	img_to_RI_cell
	)

Build 3-center integral tensor.

Parameters

t3c	empty DBCSR tensor Should be of shape (1,1) if no kpoints are used and of shape (nimages, nimages) if k-points are used
filter_eps	Filter threshold for tensor blocks
qs_env	...
nl_3c	3-center neighborlist
basis_i	...
basis_j	...
basis_k	...
potential_parameter	...
int_eps	neglect integrals smaller than int_eps
op_pos	operator position. 1: calculate (i\|jk) integrals, 2: calculate (ij\|k) integrals
do_kpoints	... this routine requires that libint has been static initialised somewhere else
do_hfx_kpoints	...
desymmetrize	...
bounds_i	...
bounds_j	...
bounds_k	...
RI_range	...
img_to_RI_cell	...

Definition at line 2370 of file qs_tensors.F.

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◆ build_2c_derivatives()

subroutine, public qs_tensors::build_2c_derivatives	(	type(dbcsr_type), dimension(:, :), intent(inout)	t2c_der,
		real(kind=dp), intent(in)	filter_eps,
		type(qs_environment_type), pointer	qs_env,
		type(neighbor_list_set_p_type), dimension(:), pointer	nl_2c,
		type(gto_basis_set_p_type), dimension(:)	basis_i,
		type(gto_basis_set_p_type), dimension(:)	basis_j,
		type(libint_potential_type), intent(in)	potential_parameter,
		logical, intent(in), optional	do_kpoints
	)

Calculates the derivatives of 2-center integrals, wrt to the first center.

Parameters

t2c_der	... this routine requires that libint has been static initialised somewhere else
filter_eps	Filter threshold for matrix blocks
qs_env	...
nl_2c	2-center neighborlist
basis_i	...
basis_j	...
potential_parameter	...
do_kpoints	...

Definition at line 2980 of file qs_tensors.F.

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◆ calc_2c_virial()

subroutine, public qs_tensors::calc_2c_virial	(	real(dp), dimension(3, 3), intent(inout)	work_virial,
		type(dbcsr_type), intent(inout)	t2c_trace,
		real(kind=dp), intent(in)	pref,
		type(qs_environment_type), pointer	qs_env,
		type(neighbor_list_set_p_type), dimension(:), pointer	nl_2c,
		type(gto_basis_set_p_type), dimension(:)	basis_i,
		type(gto_basis_set_p_type), dimension(:)	basis_j,
		type(libint_potential_type), intent(in)	potential_parameter
	)

Calculates the virial coming from 2c derivatives on the fly.

Parameters

work_virial	...
t2c_trace	the 2c tensor that we should trace with the derivatives
pref	...
qs_env	...
nl_2c	2-center neighborlist. Assumed to have compatible distribution with t2c_trace, and to be non-symmetric
basis_i	...
basis_j	...
potential_parameter	...

Definition at line 3225 of file qs_tensors.F.

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◆ build_2c_integrals()

subroutine, public qs_tensors::build_2c_integrals	(	type(dbcsr_type), dimension(:), intent(inout)	t2c,
		real(kind=dp), intent(in)	filter_eps,
		type(qs_environment_type), pointer	qs_env,
		type(neighbor_list_set_p_type), dimension(:), pointer	nl_2c,
		type(gto_basis_set_p_type), dimension(:)	basis_i,
		type(gto_basis_set_p_type), dimension(:)	basis_j,
		type(libint_potential_type), intent(in)	potential_parameter,
		logical, intent(in), optional	do_kpoints,
		logical, intent(in), optional	do_hfx_kpoints,
		type(kpoint_type), optional, pointer	ext_kpoints,
		real(kind=dp), optional	regularization_RI
	)

...

Parameters

t2c	empty DBCSR matrix
filter_eps	Filter threshold for matrix blocks
qs_env	...
nl_2c	2-center neighborlist
basis_i	...
basis_j	...
potential_parameter	...
do_kpoints	...
do_hfx_kpoints	... this routine requires that libint has been static initialised somewhere else
ext_kpoints	...
regularization_RI	...

Definition at line 3402 of file qs_tensors.F.

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◆ compress_tensor()

subroutine, public qs_tensors::compress_tensor	(	type(dbt_type), intent(inout)	tensor,
		integer, dimension(:, :), intent(inout), allocatable	blk_indices,
		type(hfx_compression_type), intent(inout)	compressed,
		real(dp), intent(in)	eps,
		real(dp), intent(inout)	memory
	)

...

Parameters

tensor	tensor with data. Data is cleared after compression.
blk_indices	...
compressed	compressed tensor data
eps	all entries < eps are discarded
memory	...

Definition at line 3659 of file qs_tensors.F.

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◆ decompress_tensor()

subroutine, public qs_tensors::decompress_tensor	(	type(dbt_type), intent(inout)	tensor,
		integer, dimension(:, :)	blk_indices,
		type(hfx_compression_type), intent(inout)	compressed,
		real(dp), intent(in)	eps
	)

...

Parameters

tensor	empty tensor which is filled by decompressed data
blk_indices	indices of blocks to be reserved
compressed	compressed data
eps	all entries < eps are discarded

Definition at line 3787 of file qs_tensors.F.

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◆ get_tensor_occupancy()

subroutine, public qs_tensors::get_tensor_occupancy	(	type(dbt_type), intent(in)	tensor,
		integer(int_8), intent(out)	nze,
		real(dp), intent(out)	occ
	)

...

Parameters

tensor	...
nze	...
occ	...

Definition at line 3878 of file qs_tensors.F.

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Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ build_2c_neighbor_lists()

◆ build_3c_neighbor_lists()

◆ neighbor_list_3c_destroy()

◆ neighbor_list_3c_iterator_create()

◆ neighbor_list_3c_iterator_destroy()

◆ neighbor_list_3c_iterate()

◆ get_3c_iterator_info()

◆ build_3c_derivatives()

◆ calc_3c_virial()

◆ build_3c_integrals()

◆ build_2c_derivatives()

◆ calc_2c_virial()

◆ build_2c_integrals()

◆ compress_tensor()

◆ decompress_tensor()

◆ get_tensor_occupancy()