cp_cfm_diag.F File Reference

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

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