cp_cfm_diag.F File Reference

#include "../base/base_uses.f90"

Go to the source code of this file.

Data Types
type	cp_cfm_diag::cp_cfm_diag_workspace_type

Modules
module	cp_cfm_diag
	used for collecting diagonalization schemes available for cp_cfm_type

Functions/Subroutines
subroutine, public	cp_cfm_diag::cp_cfm_heevd (matrix, eigenvectors, eigenvalues)
	Perform a diagonalisation of a complex matrix.
subroutine, public	cp_cfm_diag::cp_cfm_power (matrix, work, exponent, threshold, n_dependent, verbose, eigvals)
	Raise the positive spectral part of a Hermitian matrix to a real power. Eigenmodes with eigenvalues below the nonnegative threshold, and all non-positive eigenvalues, are discarded. This routine does not implement a general matrix power for indefinite Hermitian matrices.
subroutine, public	cp_cfm_diag::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_diag::cp_cfm_geeig_canon (amatrix, bmatrix, eigenvectors, eigenvalues, work, epseig, nmo_retained)
	General Eigenvalue Problem AX = BXE Use canonical orthogonalization.
subroutine, public	cp_cfm_diag::cp_cfm_geeig_local (amatrix, bmatrix, eigenvectors, eigenvalues, ws)
	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_diag::cp_cfm_geeig_canon_local (amatrix, bmatrix, eigenvectors, eigenvalues, work, epseig, ws)
	Canonical generalized complex diagonalization on a one-rank BLACS grid.
subroutine, public	cp_cfm_diag::cp_cfm_heevd_local (matrix, vectors, info, ws)
	Local LAPACK ZHEEVD with prepared scratch, without allocation or communication.
subroutine, public	cp_cfm_diag::cp_cfm_local_workspace_prepare (ws, n, a, b)
	Query LAPACK once per matrix order/solver and retain private scratch across k points.