This module defines functions over batches of mesh functions. More...

Detailed Description

This module defines functions over batches of mesh functions.

Data Types
type	batch_p_t

Functions/Subroutines
subroutine, public	mesh_batch_nrm2 (mesh, aa, nrm2, reduce)
	Calculate the norms (norm2, not the square!) of a batch of mesh functions. More...

subroutine, public	dmesh_batch_dotp_matrix (mesh, aa, bb, dot, reduce)
	Calculate the overlap matrix of two batches. More...

subroutine, public	dmesh_batch_dotp_self (mesh, aa, dot, reduce)
	calculate the overlap matrix of a batch with itself More...

subroutine, public	dmesh_batch_dotp_vector (mesh, aa, bb, dot, reduce, cproduct)
	calculate the vector of dot-products of mesh functions between two batches More...

subroutine, public	dmesh_batch_mf_dotp (mesh, aa, psi, dot, reduce, nst)
	calculate the dot products between a batch and a vector of mesh functions More...

subroutine, public	dmesh_batch_codensity (mesh, aa, psi, rho)
	calculate the co-densities More...

subroutine, public	dmesh_batch_exchange_points (mesh, aa, forward_map, backward_map)
	This functions exchanges points of a mesh according to a certain map. Two possible maps can be given. Only one map argument must be present. More...

subroutine	dpriv_mesh_batch_nrm2 (mesh, aa, nrm2)
	This function should not be called directly, but through mesh_batch_nrm2. More...

subroutine, public	dmesh_batch_orthogonalization (mesh, nst, psib, phib, normalize, overlap, norm, gs_scheme, full_batch)
	Orthonormalizes states of phib to the orbitals of nst batches of psi. More...

subroutine, public	dmesh_batch_normalize (mesh, psib, norm)
	Normalize a batch. More...

subroutine, public	zmesh_batch_dotp_matrix (mesh, aa, bb, dot, reduce)
	Calculate the overlap matrix of two batches. More...

subroutine, public	zmesh_batch_dotp_self (mesh, aa, dot, reduce)
	calculate the overlap matrix of a batch with itself More...

subroutine, public	zmesh_batch_dotp_vector (mesh, aa, bb, dot, reduce, cproduct)
	calculate the vector of dot-products of mesh functions between two batches More...

subroutine, public	zmesh_batch_mf_dotp (mesh, aa, psi, dot, reduce, nst)
	calculate the dot products between a batch and a vector of mesh functions More...

subroutine, public	zmesh_batch_codensity (mesh, aa, psi, rho)
	calculate the co-densities More...

subroutine, public	zmesh_batch_exchange_points (mesh, aa, forward_map, backward_map)
	This functions exchanges points of a mesh according to a certain map. Two possible maps can be given. Only one map argument must be present. More...

subroutine	zpriv_mesh_batch_nrm2 (mesh, aa, nrm2)
	This function should not be called directly, but through mesh_batch_nrm2. More...

subroutine, public	zmesh_batch_orthogonalization (mesh, nst, psib, phib, normalize, overlap, norm, gs_scheme, full_batch)
	Orthonormalizes states of phib to the orbitals of nst batches of psi. More...

subroutine, public	zmesh_batch_normalize (mesh, psib, norm)
	Normalize a batch. More...

Function/Subroutine Documentation

◆ mesh_batch_nrm2()

subroutine, public mesh_batch_oct_m::mesh_batch_nrm2	(	class(mesh_t), intent(in)	mesh,
		class(batch_t), intent(in)	aa,
		real(real64), dimension(:), intent(out), contiguous	nrm2,
		logical, intent(in), optional	reduce
	)

Calculate the norms (norm2, not the square!) of a batch of mesh functions.

Parameters

[in]	mesh	underlying mesh
[in]	aa	batch of mesh functions
[out]	nrm2	vector of norms
[in]	reduce	optional flag whether to perform reduction; default=.true.

Definition at line 176 of file mesh_batch.F90.

◆ dmesh_batch_dotp_matrix()

subroutine, public mesh_batch_oct_m::dmesh_batch_dotp_matrix	(	class(mesh_t), intent(in)	mesh,
		class(batch_t), intent(in)	aa,
		class(batch_t), intent(in)	bb,
		real(real64), dimension(:, :), intent(inout), contiguous	dot,
		logical, intent(in), optional	reduce
	)

Calculate the overlap matrix of two batches.

Parameters

[in]	mesh	underlying mesh
[in]	aa	batch aa
[in]	bb	batch bb
[in,out]	dot	result: dot_ij = < aa(i) \| bb(j) >; dimension (states%st_start: states%st_end, states%st_start: states%st_end)
[in]	reduce	optional flag whether to perform reduction; default = .true.

Definition at line 270 of file mesh_batch.F90.

◆ dmesh_batch_dotp_self()

subroutine, public mesh_batch_oct_m::dmesh_batch_dotp_self	(	class(mesh_t), intent(in)	mesh,
		class(batch_t), intent(in)	aa,
		real(real64), dimension(:, :), intent(inout), contiguous	dot,
		logical, intent(in), optional	reduce
	)

calculate the overlap matrix of a batch with itself

Parameters

[in]	mesh	underlying mesh
[in]	aa	batch aa
[in,out]	dot	result: dot_ij = < aa(i) \| aa(j) >; dimension (1:aa%nst, 1:aa%nst)
[in]	reduce	optional flag whether to perform reduction; default = .true.

Definition at line 516 of file mesh_batch.F90.

◆ dmesh_batch_dotp_vector()

subroutine, public mesh_batch_oct_m::dmesh_batch_dotp_vector	(	class(mesh_t), intent(in)	mesh,
		class(batch_t), intent(in)	aa,
		class(batch_t), intent(in)	bb,
		real(real64), dimension(:), intent(inout), contiguous	dot,
		logical, intent(in), optional	reduce,
		logical, intent(in), optional	cproduct
	)

calculate the vector of dot-products of mesh functions between two batches

Parameters

[in]	mesh	underlying mesh
[in]	aa	batch aa
[in]	bb	batch bb
[in,out]	dot	result: dot_i = < aa(i) \| bb(i) >
[in]	reduce	optional flag whether to perform reduction; default = .true.
[in]	cproduct	optional flag: complex conj. product; default = .false.

Definition at line 631 of file mesh_batch.F90.

◆ dmesh_batch_mf_dotp()

subroutine, public mesh_batch_oct_m::dmesh_batch_mf_dotp	(	class(mesh_t), intent(in)	mesh,
		class(batch_t), intent(in)	aa,
		real(real64), dimension(:,:), intent(in)	psi,
		real(real64), dimension(:), intent(inout)	dot,
		logical, intent(in), optional	reduce,
		integer, intent(in), optional	nst
	)

calculate the dot products between a batch and a vector of mesh functions

Parameters

[in]	mesh	underlying mesh
[in]	aa	batch aa
[in]	psi	mesh functions; min. dimension (1:np, 1:nst)
[in,out]	dot	result dot_i = < aa(i) \| psi(i) >
[in]	reduce	optional flag whether to perform reduction; default = .true.
[in]	nst	optional number of states; default = aanst

Definition at line 804 of file mesh_batch.F90.

◆ dmesh_batch_codensity()

subroutine, public mesh_batch_oct_m::dmesh_batch_codensity	(	class(mesh_t), intent(in)	mesh,
		class(batch_t), intent(in)	aa,
		real(real64), dimension(:,:), intent(in)	psi,
		real(real64), dimension(:,:), intent(out)	rho
	)

calculate the co-densities

Result $ \rho_i(x) = \psi(x) \phi_i(x) $ where the $\phi_i$ are given by the batch aa.

Parameters

[in]	mesh	The mesh descriptor.
[in]	aa	A batch which contains the mesh functions
[in]	psi	A mesh function; dimension (1:mesh%np, 1:aadim)
[out]	rho	An array containing the result of the co-density

Definition at line 964 of file mesh_batch.F90.

◆ dmesh_batch_exchange_points()

subroutine, public mesh_batch_oct_m::dmesh_batch_exchange_points	(	class(mesh_t), intent(in)	mesh,
		class(batch_t), intent(inout)	aa,
		integer(int64), dimension(:), intent(in), optional	forward_map,
		logical, intent(in), optional	backward_map
	)

This functions exchanges points of a mesh according to a certain map. Two possible maps can be given. Only one map argument must be present.

Parameters

[in]	mesh	The mesh descriptor.
[in,out]	aa	A batch which contains the mesh functions whose points will be exchanged.
[in]	forward_map	A map which gives the destination of the value each point.
[in]	backward_map	A map which gives the source of the value of each point.

Definition at line 1025 of file mesh_batch.F90.

◆ dpriv_mesh_batch_nrm2()

subroutine mesh_batch_oct_m::dpriv_mesh_batch_nrm2	(	class(mesh_t), intent(in)	mesh,
		class(batch_t), intent(in)	aa,
		real(real64), dimension(:), intent(out)	nrm2
	)

private

This function should not be called directly, but through mesh_batch_nrm2.

Definition at line 1247 of file mesh_batch.F90.

◆ dmesh_batch_orthogonalization()

subroutine, public mesh_batch_oct_m::dmesh_batch_orthogonalization	(	class(mesh_t), intent(in)	mesh,
		integer, intent(in)	nst,
		class(batch_p_t), dimension(:), intent(in)	psib,
		class(batch_t), intent(inout)	phib,
		logical, intent(in), optional	normalize,
		real(real64), dimension(:,:), intent(out), optional	overlap,
		real(real64), dimension(:), intent(out), optional	norm,
		integer, intent(in), optional	gs_scheme,
		logical, intent(in), optional	full_batch
	)

Orthonormalizes states of phib to the orbitals of nst batches of psi.

It also permits doing only the orthogonalization (no normalization).

Parameters

[in]	mesh	underlying mesh
[in]	nst	number of states
[in]	psib	psi(nst) (array of nst pointers to batches)
[in,out]	phib	phi
[in]	normalize	optional flag whether to normalize the result; default = .false.
[out]	overlap	optional result: (nst, phibnst)
[out]	norm	optional result: array of norms
[in]	gs_scheme	optional: Gram-Schmidt scheme to use
[in]	full_batch	optional: orthogonalize full batch

Definition at line 1433 of file mesh_batch.F90.

◆ dmesh_batch_normalize()

subroutine, public mesh_batch_oct_m::dmesh_batch_normalize	(	class(mesh_t), intent(in)	mesh,
		class(batch_t), intent(inout)	psib,
		real(real64), dimension(:), intent(out), optional	norm
	)

Normalize a batch.

Parameters

[in]	mesh	underlying mesh
[in,out]	psib	batch to normalize
[out]	norm	optional result: array of norms

Definition at line 1558 of file mesh_batch.F90.

◆ zmesh_batch_dotp_matrix()

subroutine, public mesh_batch_oct_m::zmesh_batch_dotp_matrix	(	class(mesh_t), intent(in)	mesh,
		class(batch_t), intent(in)	aa,
		class(batch_t), intent(in)	bb,
		complex(real64), dimension(:, :), intent(inout), contiguous	dot,
		logical, intent(in), optional	reduce
	)

Calculate the overlap matrix of two batches.

Parameters

[in]	mesh	underlying mesh
[in]	aa	batch aa
[in]	bb	batch bb
[in,out]	dot	result: dot_ij = < aa(i) \| bb(j) >; dimension (states%st_start: states%st_end, states%st_start: states%st_end)
[in]	reduce	optional flag whether to perform reduction; default = .true.

Definition at line 1657 of file mesh_batch.F90.

◆ zmesh_batch_dotp_self()

subroutine, public mesh_batch_oct_m::zmesh_batch_dotp_self	(	class(mesh_t), intent(in)	mesh,
		class(batch_t), intent(in)	aa,
		complex(real64), dimension(:, :), intent(inout), contiguous	dot,
		logical, intent(in), optional	reduce
	)

calculate the overlap matrix of a batch with itself

Parameters

[in]	mesh	underlying mesh
[in]	aa	batch aa
[in,out]	dot	result: dot_ij = < aa(i) \| aa(j) >; dimension (1:aa%nst, 1:aa%nst)
[in]	reduce	optional flag whether to perform reduction; default = .true.

Definition at line 1903 of file mesh_batch.F90.

◆ zmesh_batch_dotp_vector()

subroutine, public mesh_batch_oct_m::zmesh_batch_dotp_vector	(	class(mesh_t), intent(in)	mesh,
		class(batch_t), intent(in)	aa,
		class(batch_t), intent(in)	bb,
		complex(real64), dimension(:), intent(inout), contiguous	dot,
		logical, intent(in), optional	reduce,
		logical, intent(in), optional	cproduct
	)

calculate the vector of dot-products of mesh functions between two batches

Parameters

[in]	mesh	underlying mesh
[in]	aa	batch aa
[in]	bb	batch bb
[in,out]	dot	result: dot_i = < aa(i) \| bb(i) >
[in]	reduce	optional flag whether to perform reduction; default = .true.
[in]	cproduct	optional flag: complex conj. product; default = .false.

Definition at line 2018 of file mesh_batch.F90.

◆ zmesh_batch_mf_dotp()

subroutine, public mesh_batch_oct_m::zmesh_batch_mf_dotp	(	class(mesh_t), intent(in)	mesh,
		class(batch_t), intent(in)	aa,
		complex(real64), dimension(:,:), intent(in)	psi,
		complex(real64), dimension(:), intent(inout)	dot,
		logical, intent(in), optional	reduce,
		integer, intent(in), optional	nst
	)

calculate the dot products between a batch and a vector of mesh functions

Parameters

[in]	mesh	underlying mesh
[in]	aa	batch aa
[in]	psi	mesh functions; min. dimension (1:np, 1:nst)
[in,out]	dot	result dot_i = < aa(i) \| psi(i) >
[in]	reduce	optional flag whether to perform reduction; default = .true.
[in]	nst	optional number of states; default = aanst

Definition at line 2191 of file mesh_batch.F90.

◆ zmesh_batch_codensity()

subroutine, public mesh_batch_oct_m::zmesh_batch_codensity	(	class(mesh_t), intent(in)	mesh,
		class(batch_t), intent(in)	aa,
		complex(real64), dimension(:,:), intent(in)	psi,
		complex(real64), dimension(:,:), intent(out)	rho
	)

calculate the co-densities

Result $ \rho_i(x) = \psi(x) \phi_i(x) $ where the $\phi_i$ are given by the batch aa.

Parameters

[in]	mesh	The mesh descriptor.
[in]	aa	A batch which contains the mesh functions
[in]	psi	A mesh function; dimension (1:mesh%np, 1:aadim)
[out]	rho	An array containing the result of the co-density

Definition at line 2351 of file mesh_batch.F90.

◆ zmesh_batch_exchange_points()

subroutine, public mesh_batch_oct_m::zmesh_batch_exchange_points	(	class(mesh_t), intent(in)	mesh,
		class(batch_t), intent(inout)	aa,
		integer(int64), dimension(:), intent(in), optional	forward_map,
		logical, intent(in), optional	backward_map
	)

This functions exchanges points of a mesh according to a certain map. Two possible maps can be given. Only one map argument must be present.

Parameters

[in]	mesh	The mesh descriptor.
[in,out]	aa	A batch which contains the mesh functions whose points will be exchanged.
[in]	forward_map	A map which gives the destination of the value each point.
[in]	backward_map	A map which gives the source of the value of each point.

Definition at line 2412 of file mesh_batch.F90.

◆ zpriv_mesh_batch_nrm2()

subroutine mesh_batch_oct_m::zpriv_mesh_batch_nrm2	(	class(mesh_t), intent(in)	mesh,
		class(batch_t), intent(in)	aa,
		real(real64), dimension(:), intent(out)	nrm2
	)

private

This function should not be called directly, but through mesh_batch_nrm2.

Definition at line 2634 of file mesh_batch.F90.

◆ zmesh_batch_orthogonalization()

subroutine, public mesh_batch_oct_m::zmesh_batch_orthogonalization	(	class(mesh_t), intent(in)	mesh,
		integer, intent(in)	nst,
		class(batch_p_t), dimension(:), intent(in)	psib,
		class(batch_t), intent(inout)	phib,
		logical, intent(in), optional	normalize,
		complex(real64), dimension(:,:), intent(out), optional	overlap,
		complex(real64), dimension(:), intent(out), optional	norm,
		integer, intent(in), optional	gs_scheme,
		logical, intent(in), optional	full_batch
	)

Orthonormalizes states of phib to the orbitals of nst batches of psi.

It also permits doing only the orthogonalization (no normalization).

Parameters

[in]	mesh	underlying mesh
[in]	nst	number of states
[in]	psib	psi(nst) (array of nst pointers to batches)
[in,out]	phib	phi
[in]	normalize	optional flag whether to normalize the result; default = .false.
[out]	overlap	optional result: (nst, phibnst)
[out]	norm	optional result: array of norms
[in]	gs_scheme	optional: Gram-Schmidt scheme to use
[in]	full_batch	optional: orthogonalize full batch

Definition at line 2844 of file mesh_batch.F90.

◆ zmesh_batch_normalize()

subroutine, public mesh_batch_oct_m::zmesh_batch_normalize	(	class(mesh_t), intent(in)	mesh,
		class(batch_t), intent(inout)	psib,
		real(real64), dimension(:), intent(out), optional	norm
	)

Normalize a batch.

Parameters

[in]	mesh	underlying mesh
[in,out]	psib	batch to normalize
[out]	norm	optional result: array of norms

Definition at line 2969 of file mesh_batch.F90.

Detailed Description

Data Types

Functions/Subroutines

Function/Subroutine Documentation

◆ mesh_batch_nrm2()

◆ dmesh_batch_dotp_matrix()

◆ dmesh_batch_dotp_self()

◆ dmesh_batch_dotp_vector()

◆ dmesh_batch_mf_dotp()

◆ dmesh_batch_codensity()

◆ dmesh_batch_exchange_points()

◆ dpriv_mesh_batch_nrm2()

◆ dmesh_batch_orthogonalization()

◆ dmesh_batch_normalize()

◆ zmesh_batch_dotp_matrix()

◆ zmesh_batch_dotp_self()

◆ zmesh_batch_dotp_vector()

◆ zmesh_batch_mf_dotp()

◆ zmesh_batch_codensity()

◆ zmesh_batch_exchange_points()

◆ zpriv_mesh_batch_nrm2()

◆ zmesh_batch_orthogonalization()

◆ zmesh_batch_normalize()