Data Types
type	subspace_t

Functions/Subroutines
subroutine	subspace_init (this, namespace, st)
	Initialize Subspace type. More...

subroutine, public	dsubspace_diag (this, namespace, mesh, st, hm, ik, eigenval, diff, nonortho)
	Diagonalises the Hamiltonian in the subspace defined by the states. More...

subroutine	dsubspace_diag_standard (namespace, mesh, st, hm, ik, eigenval, diff, nonortho)
	Diagonalises the Hamiltonian in the subspace defined by the states. More...

subroutine	dsubspace_diag_scalapack (namespace, mesh, st, hm, ik, eigenval, psi, diff)
	This routine diagonalises the Hamiltonian in the subspace defined by the states; this version is aware of parallelization in states but consumes more memory. More...

subroutine	dsubspace_diag_hamiltonian (namespace, mesh, st, hm, ik, hmss, overlap)
	Diagonalises the Hamiltonian in the subspace defined by the states. More...

subroutine, public	zsubspace_diag (this, namespace, mesh, st, hm, ik, eigenval, diff, nonortho)
	Diagonalises the Hamiltonian in the subspace defined by the states. More...

subroutine	zsubspace_diag_standard (namespace, mesh, st, hm, ik, eigenval, diff, nonortho)
	Diagonalises the Hamiltonian in the subspace defined by the states. More...

subroutine	zsubspace_diag_scalapack (namespace, mesh, st, hm, ik, eigenval, psi, diff)
	This routine diagonalises the Hamiltonian in the subspace defined by the states; this version is aware of parallelization in states but consumes more memory. More...

subroutine	zsubspace_diag_hamiltonian (namespace, mesh, st, hm, ik, hmss, overlap)
	Diagonalises the Hamiltonian in the subspace defined by the states. More...

Function/Subroutine Documentation

◆ subspace_init()

subroutine subspace_oct_m::subspace_init	(	class(subspace_t), intent(out)	this,
		type(namespace_t), intent(in)	namespace,
		type(states_elec_t), intent(in)	st
	)

private

Initialize Subspace type.

Definition at line 172 of file subspace.F90.

◆ dsubspace_diag()

subroutine, public subspace_oct_m::dsubspace_diag	(	type(subspace_t), intent(in)	this,
		type(namespace_t), intent(in)	namespace,
		class(mesh_t), intent(in)	mesh,
		type(states_elec_t), intent(inout), target	st,
		type(hamiltonian_elec_t), intent(in)	hm,
		integer, intent(in)	ik,
		real(real64), dimension(:), intent(out), contiguous	eigenval,
		real(real64), dimension(:), intent(out), contiguous	diff,
		logical, intent(in), optional	nonortho
	)

Diagonalises the Hamiltonian in the subspace defined by the states.

On exit, the states are always orthonormal.

Definition at line 303 of file subspace.F90.

◆ dsubspace_diag_standard()

subroutine subspace_oct_m::dsubspace_diag_standard	(	type(namespace_t), intent(in)	namespace,
		class(mesh_t), intent(in)	mesh,
		type(states_elec_t), intent(inout), target	st,
		type(hamiltonian_elec_t), intent(in)	hm,
		integer, intent(in)	ik,
		real(real64), dimension(:), intent(out), contiguous	eigenval,
		real(real64), dimension(:), intent(out)	diff,
		logical, intent(in), optional	nonortho
	)

private

Diagonalises the Hamiltonian in the subspace defined by the states.

On exit, the states are always orthonormal. On entry, they can be non-orthonomal. In this case, we solve a generalized eigenvalue problem using the overlap matrix. This is usefull to avoid doing before a Cholesky decomposition of the states

Parameters

[in,out]	st	Orthogonalised eigenstates
[out]	eigenval	Eigenvalues
[out]	diff	Residue
[in]	nonortho	if yes, eigenvectors are not orthonormal on entry

Definition at line 371 of file subspace.F90.

◆ dsubspace_diag_scalapack()

subroutine subspace_oct_m::dsubspace_diag_scalapack	(	type(namespace_t), intent(in)	namespace,
		class(mesh_t), intent(in)	mesh,
		type(states_elec_t), intent(inout)	st,
		type(hamiltonian_elec_t), intent(in)	hm,
		integer, intent(in)	ik,
		real(real64), dimension(:), intent(out)	eigenval,
		real(real64), dimension(:, :, st%st_start:), intent(inout), contiguous	psi,
		real(real64), dimension(:), intent(out)	diff
	)

private

This routine diagonalises the Hamiltonian in the subspace defined by the states; this version is aware of parallelization in states but consumes more memory.

Definition at line 461 of file subspace.F90.

◆ dsubspace_diag_hamiltonian()

subroutine subspace_oct_m::dsubspace_diag_hamiltonian	(	type(namespace_t), intent(in)	namespace,
		class(mesh_t), intent(in)	mesh,
		type(states_elec_t), intent(inout), target	st,
		type(hamiltonian_elec_t), intent(in)	hm,
		integer, intent(in)	ik,
		real(real64), dimension(:, :), intent(out), contiguous	hmss,
		real(real64), dimension(:, :), intent(out), optional, contiguous	overlap
	)

private

Diagonalises the Hamiltonian in the subspace defined by the states.

Definition at line 623 of file subspace.F90.

◆ zsubspace_diag()

subroutine, public subspace_oct_m::zsubspace_diag	(	type(subspace_t), intent(in)	this,
		type(namespace_t), intent(in)	namespace,
		class(mesh_t), intent(in)	mesh,
		type(states_elec_t), intent(inout), target	st,
		type(hamiltonian_elec_t), intent(in)	hm,
		integer, intent(in)	ik,
		real(real64), dimension(:), intent(out), contiguous	eigenval,
		real(real64), dimension(:), intent(out), contiguous	diff,
		logical, intent(in), optional	nonortho
	)

Diagonalises the Hamiltonian in the subspace defined by the states.

On exit, the states are always orthonormal.

Definition at line 914 of file subspace.F90.

◆ zsubspace_diag_standard()

subroutine subspace_oct_m::zsubspace_diag_standard	(	type(namespace_t), intent(in)	namespace,
		class(mesh_t), intent(in)	mesh,
		type(states_elec_t), intent(inout), target	st,
		type(hamiltonian_elec_t), intent(in)	hm,
		integer, intent(in)	ik,
		real(real64), dimension(:), intent(out), contiguous	eigenval,
		real(real64), dimension(:), intent(out)	diff,
		logical, intent(in), optional	nonortho
	)

private

Diagonalises the Hamiltonian in the subspace defined by the states.

On exit, the states are always orthonormal. On entry, they can be non-orthonomal. In this case, we solve a generalized eigenvalue problem using the overlap matrix. This is usefull to avoid doing before a Cholesky decomposition of the states

Parameters

[in,out]	st	Orthogonalised eigenstates
[out]	eigenval	Eigenvalues
[out]	diff	Residue
[in]	nonortho	if yes, eigenvectors are not orthonormal on entry

Definition at line 982 of file subspace.F90.

◆ zsubspace_diag_scalapack()

subroutine subspace_oct_m::zsubspace_diag_scalapack	(	type(namespace_t), intent(in)	namespace,
		class(mesh_t), intent(in)	mesh,
		type(states_elec_t), intent(inout)	st,
		type(hamiltonian_elec_t), intent(in)	hm,
		integer, intent(in)	ik,
		real(real64), dimension(:), intent(out)	eigenval,
		complex(real64), dimension(:, :, st%st_start:), intent(inout), contiguous	psi,
		real(real64), dimension(:), intent(out)	diff
	)

private

This routine diagonalises the Hamiltonian in the subspace defined by the states; this version is aware of parallelization in states but consumes more memory.

Definition at line 1072 of file subspace.F90.

◆ zsubspace_diag_hamiltonian()

subroutine subspace_oct_m::zsubspace_diag_hamiltonian	(	type(namespace_t), intent(in)	namespace,
		class(mesh_t), intent(in)	mesh,
		type(states_elec_t), intent(inout), target	st,
		type(hamiltonian_elec_t), intent(in)	hm,
		integer, intent(in)	ik,
		complex(real64), dimension(:, :), intent(out), contiguous	hmss,
		complex(real64), dimension(:, :), intent(out), optional, contiguous	overlap
	)

private

Diagonalises the Hamiltonian in the subspace defined by the states.

Definition at line 1234 of file subspace.F90.

Data Types

Functions/Subroutines

Function/Subroutine Documentation

◆ subspace_init()

◆ dsubspace_diag()

◆ dsubspace_diag_standard()

◆ dsubspace_diag_scalapack()

◆ dsubspace_diag_hamiltonian()

◆ zsubspace_diag()

◆ zsubspace_diag_standard()

◆ zsubspace_diag_scalapack()

◆ zsubspace_diag_hamiltonian()