spectral_localizer_dbcsr.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Data Types
type	spectral_localizer_dbcsr::localizer_matrix_type

Modules
module	spectral_localizer_dbcsr
	Distributed block-sparse finite localizers, retaining the covariant AO metric.

Functions/Subroutines
subroutine, public	spectral_localizer_dbcsr::localizer_dbcsr_3d_build (h, s, positions, point, energy, kappa, block, metric, soc, shifted_hamiltonian, periodic_cosines)
	Build the 3D AII chiral block in DBCSR; not a Hermitian 2D localizer.
subroutine, public	spectral_localizer_dbcsr::localizer_dbcsr_realify (matrix, realified)
	Distributed real matrix R(A)=[Re(A),-Im(A);Im(A),Re(A)].
subroutine, public	spectral_localizer_dbcsr::localizer_dbcsr_from_real (realified, template, matrix)
	Extract the two left quadrants of R(A); does not average away structure errors.
subroutine, public	spectral_localizer_dbcsr::localizer_ao_operators (h, s, positions, operators, metric, soc)
	Shared AO Hamiltonian, Hermitian scalar observables and optional GTH physical-spin SOC.
subroutine, public	spectral_localizer_dbcsr::localizer_dbcsr_gap_pencil (h, s, energy, pencil, metric)
	Pair H-E*S with its negative to reuse the metric-aware localizer gap solvers.
subroutine, public	spectral_localizer_dbcsr::localizer_dbcsr_build (h, s, x, y, point, energy, kappa, localizer, metric, soc, periodic_cosines, shifted_hamiltonian)
	Assemble L and B=diag(S,S), including optional physical spin and SOC, without dense AOs.
subroutine, public	spectral_localizer_dbcsr::localizer_dbcsr_dense (matrix, para_env, dense)
	Collect the size-limited dense oracle; sparse solvers must not call this routine.
subroutine, public	spectral_localizer_dbcsr::localizer_dbcsr_check (matrix, para_env, tolerance, valid, relative_error)
	Check both components before a sparse solver discards the upper triangle.
subroutine, public	spectral_localizer_dbcsr::localizer_dbcsr_release (matrix)
	Release both real components of a complex sparse operator.