kpoint_k_r_trafo_simple Module Reference

Implements transformations from k-space to R-space for Fortran array matrices. More...

Functions/Subroutines
subroutine, public	replicate_rs_matrices (rs_dbcsr_in, kpoint_in, rs_array_out, cell_to_index_out)
	Convert dbcsr matrices representing operators in real-space image cells to arrays.
subroutine, public	rs_to_kp (rs_real, ks_complex, index_to_cell, xkp, deriv_direction, hmat)
	Integrate RS matrices (stored as Fortran array) into a kpoint matrix at given kp.
subroutine, public	fm_rs_to_kp (cfm_kp, fm_rs, kpoints, ikp)
	Transforms array of fm RS matrices into cfm k-space matrix, at given kpoint index.
subroutine, public	add_kp_to_all_rs (array_kp, array_rs, kpoints, ikp, index_to_cell_ext)
	Adds given kpoint matrix to all rs matrices.
subroutine, public	fm_add_kp_to_all_rs (cfm_kp, fm_rs, kpoints, ikp)
	Adds given kpoint matrix to a single rs matrix.
subroutine, public	add_kp_to_rs (array_kp, array_rs, cell, kpoints, ikp)
	Adds given kpoint matrix to a single rs matrix.

Detailed Description

Implements transformations from k-space to R-space for Fortran array matrices.

Note

This code is less performant/more memory consuming than the methods in kpoint_methods.F Use only when transformations are not the computational bottleneck.

History

11.2025 created [Stepan Marek]

Author

Stepan Marek

Function/Subroutine Documentation

replicate_rs_matrices()

subroutine, public kpoint_k_r_trafo_simple::replicate_rs_matrices	(	type(dbcsr_p_type), dimension(:, :), pointer	rs_dbcsr_in,
		type(kpoint_type), pointer	kpoint_in,
		real(kind=dp), dimension(:, :, :, :)	rs_array_out,
		integer, dimension(:, :, :), pointer	cell_to_index_out
	)

Convert dbcsr matrices representing operators in real-space image cells to arrays.

Parameters

rs_dbcsr_in	Array of dbcsr matrices
kpoint_in	The kpoint environment of the source matrix (providing neighbor list and cell_to_index)
rs_array_out	Multidimensional array - matrices are duplicated on each MPI rank dim 1 : spin, dim 2 : rows, dim 3 : cols, dim 4 : image index
cell_to_index_out	Cell to index array for the destination array

Date

11.2025

Author

Stepan Marek

Definition at line 61 of file kpoint_k_r_trafo_simple.F.

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rs_to_kp()

subroutine, public kpoint_k_r_trafo_simple::rs_to_kp	(	real(kind=dp), dimension(:, :, :), intent(in)	rs_real,
		complex(kind=dp), dimension(:, :), intent(out)	ks_complex,
		integer, dimension(:, :), pointer	index_to_cell,
		real(kind=dp), dimension(3), intent(in)	xkp,
		integer, intent(in), optional	deriv_direction,
		real(kind=dp), dimension(3, 3), intent(in), optional	hmat
	)

Integrate RS matrices (stored as Fortran array) into a kpoint matrix at given kp.

Parameters

rs_real	Multidimensional array of real parts of the matrix, dim 1 : rows, dim 2 : cols, dim 3 : image index
ks_complex	Target complex k-space matrix
index_to_cell	Gets the image cell coordinates from the rs_dbcsr index
xkp	Single kpoint where the transformation is evalued at
deriv_direction	Derivative direction - indicates along which cartesian direction to take the derivative
hmat	Cell size matrix, required for the derivative

Date

11.2025

Author

Stepan Marek

Definition at line 229 of file kpoint_k_r_trafo_simple.F.

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fm_rs_to_kp()

subroutine, public kpoint_k_r_trafo_simple::fm_rs_to_kp	(	type(cp_cfm_type)	cfm_kp,
		type(cp_fm_type), dimension(:)	fm_rs,
		type(kpoint_type), pointer	kpoints,
		integer	ikp
	)

Transforms array of fm RS matrices into cfm k-space matrix, at given kpoint index.

Parameters

cfm_kp	The resulting complex fm matrix, containing the k-space matrix elements
fm_rs	The real space matrix array
kpoints	Structure containing information about number, positions, weights etc. of kpoints
ikp	Index of the target kpoint at which the transformation is evaluated

History

05.2024 Created [Jan Wilhelm] 11.2025 Moved to general file [Stepan Marek]

Definition at line 268 of file kpoint_k_r_trafo_simple.F.

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add_kp_to_all_rs()

subroutine, public kpoint_k_r_trafo_simple::add_kp_to_all_rs	(	complex(kind=dp), dimension(:, :)	array_kp,
		real(kind=dp), dimension(:, :, :)	array_rs,
		type(kpoint_type), pointer	kpoints,
		integer	ikp,
		integer, dimension(:, :), optional, pointer	index_to_cell_ext
	)

Adds given kpoint matrix to all rs matrices.

Parameters

array_kp	Input k-space matrix array
array_rs	Output rs arrays
kpoints	Structure containing information about number, positions, weights etc. of kpoints
ikp	Index of the target kpoint at which the transformation is evaluated
index_to_cell_ext	External supplied index_to_cell

History

05.2024 Created [Jan Wilhelm] 11.2025 Moved to general file [Stepan Marek]

Note

Part of transform in parallelism over k-points (hence why not for a single rs cell)

Definition at line 358 of file kpoint_k_r_trafo_simple.F.

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fm_add_kp_to_all_rs()

subroutine, public kpoint_k_r_trafo_simple::fm_add_kp_to_all_rs	(	type(cp_cfm_type)	cfm_kp,
		type(cp_fm_type), dimension(:)	fm_rs,
		type(kpoint_type), pointer	kpoints,
		integer	ikp
	)

Adds given kpoint matrix to a single rs matrix.

Parameters

cfm_kp	The input complex fm matrix, containing the k-space matrix elements
fm_rs	The real space matrix array
kpoints	Structure containing information about number, positions, weights etc. of kpoints
ikp	Index of the target kpoint at which the transformation is evaluated

History

05.2024 Created [Jan Wilhelm] 11.2025 Moved to general file [Stepan Marek]

Note

Part of transform in parallelism over k-points (hence why not for a single rs cell)

Definition at line 397 of file kpoint_k_r_trafo_simple.F.

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add_kp_to_rs()

subroutine, public kpoint_k_r_trafo_simple::add_kp_to_rs	(	complex(kind=dp), dimension(:, :)	array_kp,
		real(kind=dp), dimension(:, :)	array_rs,
		integer, dimension(3)	cell,
		type(kpoint_type), pointer	kpoints,
		integer	ikp
	)

Adds given kpoint matrix to a single rs matrix.

Parameters

array_kp	The resulting complex fm matrix, containing the k-space matrix elements
array_rs	The real space matrix array
cell	The image cell of the target RS matrix
kpoints	Structure containing information about number, positions, weights etc. of kpoints
ikp	Index of the target kpoint at which the transformation is evaluated

History

05.2024 Created [Jan Wilhelm] 11.2025 Moved to general file [Stepan Marek]

Note

Part of transform in parallelism over k-points (hence why not for a single rs cell)

Definition at line 431 of file kpoint_k_r_trafo_simple.F.

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