cp_cfm_diag Module Reference

used for collecting diagonalization schemes available for cp_cfm_type More...

Functions/Subroutines
subroutine, public	cp_cfm_heevd (matrix, eigenvectors, eigenvalues)
	Perform a diagonalisation of a complex matrix.
subroutine, public	cp_cfm_geeig (amatrix, bmatrix, eigenvectors, eigenvalues, work, lowest_subset)
	General Eigenvalue Problem AX = BXE Single option version: Cholesky decomposition of B.
subroutine, public	cp_cfm_geeig_canon (amatrix, bmatrix, eigenvectors, eigenvalues, work, epseig, nmo_retained)
	General Eigenvalue Problem AX = BXE Use canonical orthogonalization.
subroutine, public	cp_cfm_geeig_local (amatrix, bmatrix, eigenvectors, eigenvalues)
	Solve a generalized complex eigenproblem using the local LAPACK backend. This routine is restricted to a one-rank BLACS grid. It deliberately avoids ScaLAPACK so independent k-points can be evaluated concurrently without making overlapping MPI calls from OpenMP worker threads.
subroutine, public	cp_cfm_geeig_canon_local (amatrix, bmatrix, eigenvectors, eigenvalues, work, epseig)
	Canonical generalized complex diagonalization on a one-rank BLACS grid.

Detailed Description

used for collecting diagonalization schemes available for cp_cfm_type

Note

first version : only one routine right now

Author

Joost VandeVondele (2003-09)

Function/Subroutine Documentation

cp_cfm_heevd()

subroutine, public cp_cfm_diag::cp_cfm_heevd	(	type(cp_cfm_type), intent(in)	matrix,
		type(cp_cfm_type), intent(in)	eigenvectors,
		real(kind=dp), dimension(:), intent(out)	eigenvalues )

Perform a diagonalisation of a complex matrix.

Parameters

matrix	...
eigenvectors	...
eigenvalues	...

History

12.2024 Added DLA-Future support [Rocco Meli] 08.2026 Added ELPA support

Author

Joost VandeVondele

Definition at line 81 of file cp_cfm_diag.F.

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cp_cfm_geeig()

subroutine, public cp_cfm_diag::cp_cfm_geeig	(	type(cp_cfm_type), intent(in)	amatrix,
		type(cp_cfm_type), intent(in)	bmatrix,
		type(cp_cfm_type), intent(in)	eigenvectors,
		real(kind=dp), dimension(:)	eigenvalues,
		type(cp_cfm_type), intent(in)	work,
		logical, intent(in), optional	lowest_subset )

General Eigenvalue Problem AX = BXE Single option version: Cholesky decomposition of B.

Parameters

amatrix	...
bmatrix	...
eigenvectors	...
eigenvalues	...
work	...
lowest_subset	compute only the requested lowest eigenpairs with ScaLAPACK when available

History

12.2024 Added DLA-Future support [Rocco Meli]

Definition at line 328 of file cp_cfm_diag.F.

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cp_cfm_geeig_canon()

subroutine, public cp_cfm_diag::cp_cfm_geeig_canon	(	type(cp_cfm_type), intent(in)	amatrix,
		type(cp_cfm_type), intent(in)	bmatrix,
		type(cp_cfm_type), intent(in)	eigenvectors,
		real(kind=dp), dimension(:), intent(out)	eigenvalues,
		type(cp_cfm_type), intent(in)	work,
		real(kind=dp), intent(in)	epseig,
		integer, intent(out), optional	nmo_retained )

General Eigenvalue Problem AX = BXE Use canonical orthogonalization.

Parameters

amatrix	...
bmatrix	...
eigenvectors	...
eigenvalues	...
work	...
epseig	...
nmo_retained	...

Definition at line 574 of file cp_cfm_diag.F.

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cp_cfm_geeig_local()

subroutine, public cp_cfm_diag::cp_cfm_geeig_local	(	type(cp_cfm_type), intent(in)	amatrix,
		type(cp_cfm_type), intent(in)	bmatrix,
		type(cp_cfm_type), intent(in)	eigenvectors,
		real(kind=dp), dimension(:), intent(out)	eigenvalues )

Solve a generalized complex eigenproblem using the local LAPACK backend. This routine is restricted to a one-rank BLACS grid. It deliberately avoids ScaLAPACK so independent k-points can be evaluated concurrently without making overlapping MPI calls from OpenMP worker threads.

Parameters

amatrix	Hamiltonian, overwritten
bmatrix	overlap matrix, overwritten
eigenvectors	eigenvectors
eigenvalues	eigenvalues

Definition at line 665 of file cp_cfm_diag.F.

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cp_cfm_geeig_canon_local()

subroutine, public cp_cfm_diag::cp_cfm_geeig_canon_local	(	type(cp_cfm_type), intent(in)	amatrix,
		type(cp_cfm_type), intent(in)	bmatrix,
		type(cp_cfm_type), intent(in)	eigenvectors,
		real(kind=dp), dimension(:), intent(out)	eigenvalues,
		type(cp_cfm_type), intent(in)	work,
		real(kind=dp), intent(in)	epseig )

Canonical generalized complex diagonalization on a one-rank BLACS grid.

Parameters

amatrix	Hamiltonian, overwritten
bmatrix	overlap matrix, overwritten and used as work storage
eigenvectors	eigenvectors
eigenvalues	eigenvalues
work	work matrix
epseig	overlap eigenvalue threshold

Definition at line 732 of file cp_cfm_diag.F.

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