tblite_lapack_solver::lapack_solver Type Reference

Generator for LAPACK based electronic solvers. More...

Inheritance diagram for tblite_lapack_solver::lapack_solver:

Public Member Functions
procedure	new (self, solver, overlap, nel, kt)
	Create new instance of electronic solver.
procedure	delete (self, solver)
	Delete an electronic solver instance.
Public Member Functions inherited from tblite_context_solver::context_solver
procedure(new), deferred	new (self, solver, overlap, nel, kt)
	Create new instance of electronic solver.
procedure(delete), deferred	delete (self, solver)
	Delete an electronic solver instance.

Data Fields
integer	algorithm = lapack_algorithm%gvd
	Selected electronic solver algorithm.

Detailed Description

Generator for LAPACK based electronic solvers.

Member Function/Subroutine Documentation

delete()

procedure tblite_lapack_solver::lapack_solver::delete	(	class(lapack_solver), intent(inout)	self,
		class(solver_type), intent(inout), allocatable	solver )

Delete an electronic solver instance.

Parameters

[in,out]	self	Instance of the solver factory
[in,out]	solver	Electronic solver instance

new()

procedure tblite_lapack_solver::lapack_solver::new	(	class(lapack_solver), intent(inout)	self,
		class(solver_type), intent(out), allocatable	solver,
		real(wp), dimension(:, :), intent(in)	overlap,
		real(wp), dimension(:), intent(in)	nel,
		real(wp), intent(in)	kt )

Create new instance of electronic solver.

Parameters

[in,out]	self	Instance of the solver factory
[out]	solver	New electronic solver
[in]	overlap	Overlap matrix
[in]	nel	Number of electrons per spin channel
[in]	kt	Electronic temperature

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The documentation for this type was generated from the following file:

• /home/runner/work/tblite/tblite/src/tblite/lapack/solver.f90