quadratic_pseudospectrum Module Reference

Metric-aware quadratic pseudospectra for finite AO operators. More...

Data Types
type	quadratic_result_type
interface	quadratic_dense
interface	quadratic_solve
interface	operator_method
	... More...

Functions/Subroutines
subroutine	quadratic_dense_real (operators, metric, shift, weights, nstates, iterative, max_subspace, max_iter, tolerance, metric_tolerance, result, status)
	Dense AO oracle, also providing a dense-metric reference for the iterative solver.

Detailed Description

Metric-aware quadratic pseudospectra for finite AO operators.

Author

Thomas D. Kuehne, tkueh.nosp@m.ne@c.nosp@m.p2k.o.nosp@m.rg

Function/Subroutine Documentation

quadratic_dense_real()

subroutine quadratic_pseudospectrum::quadratic_dense_real	(	complex(dp), dimension(:, :, :), intent(in)	operators,
		complex(dp), dimension(:, :), intent(in)	metric,
		real(dp), dimension(:), intent(in)	shift,
		real(dp), dimension(:), intent(in)	weights,
		integer, intent(in)	nstates,
		logical, intent(in)	iterative,
		integer, intent(in)	max_subspace,
		integer, intent(in)	max_iter,
		real(dp), intent(in)	tolerance,
		real(dp), intent(in)	metric_tolerance,
		type(quadratic_result_type), intent(out)	result,
		integer, intent(out)	status )

Dense AO oracle, also providing a dense-metric reference for the iterative solver.

Parameters

operators	Hermitian observables in a covariant AO basis
metric	Positive AO overlap
shift	Query value for each observable
weights	Nonnegative observable scales
nstates	Number of lowest eigenpairs
iterative	Use the matrix-free Ritz iteration rather than full diagonalization
max_subspace	Maximum trial-space dimension
max_iter	Maximum Ritz iterations
tolerance	Relative eigenpair residual threshold
metric_tolerance	Minimum overlap eigenvalue ratio
RESULT	Eigenpairs, separate observable residuals and expectations
status	0 success, 1 unconverged, -1 input, -2 metric, -4 numerical failure

Definition at line 142 of file quadratic_pseudospectrum.F.