tblite_scf_diag::diag_solver_type Type Reference

Abstract base class for electronic solvers. More...

Inheritance diagram for tblite_scf_diag::diag_solver_type:

Public Member Functions
generic	solve (self, hmat, smat, eval, error)
generic	solve (self, hmat, smat, eval, error)
procedure(solve_sp), deferred	solve_sp (self, hmat, smat, eval, error)
procedure(solve_dp), deferred	solve_dp (self, hmat, smat, eval, error)
procedure	get_density (self, hmat, smat, eval, focc, density, error)
procedure	get_wdensity (self, hmat, smat, eval, focc, density, error)
procedure	delete (self)
	Delete the solver instance.
Public Member Functions inherited from tblite_scf_solver::solver_type
procedure(get_density), deferred	get_density (self, hmat, smat, eval, focc, density, error)
procedure(get_density), deferred	get_wdensity (self, hmat, smat, eval, focc, density, error)
procedure(delete), deferred	delete (self)

Additional Inherited Members
Data Fields inherited from tblite_scf_solver::solver_type
real(wp)	kt
	Electronic temperature.
real(wp), dimension(:), allocatable	nel
	Number of electrons per spin channel.

Detailed Description

Abstract base class for electronic solvers.

Member Function/Subroutine Documentation

delete()

procedure tblite_scf_diag::diag_solver_type::delete

(

class(diag_solver_type), intent(inout)

self

)

Delete the solver instance.

Parameters

[in,out]

self

Solver for the general eigenvalue problem

get_density()

procedure tblite_scf_diag::diag_solver_type::get_density	(	class(diag_solver_type), intent(inout)	self,
		real(wp), dimension(:, :, :), intent(inout), contiguous	hmat,
		real(wp), dimension(:, :), intent(in), contiguous	smat,
		real(wp), dimension(:, :), intent(inout), contiguous	eval,
		real(wp), dimension(:, :), intent(inout), contiguous	focc,
		real(wp), dimension(:, :, :), intent(inout), contiguous	density,
		type(error_type), intent(out), allocatable	error )

Parameters

[in,out]	self	Solver for the general eigenvalue problem
[in]	smat	Overlap matrix
[in,out]	hmat	Hamiltonian matrix, contains eigenvectors on output
[in,out]	eval	Eigenvalues
[in,out]	focc	Occupation numbers
[in,out]	density	Density matrix
[out]	error	Error handling

get_wdensity()

procedure tblite_scf_diag::diag_solver_type::get_wdensity	(	class(diag_solver_type), intent(inout)	self,
		real(wp), dimension(:, :, :), intent(inout), contiguous	hmat,
		real(wp), dimension(:, :), intent(in), contiguous	smat,
		real(wp), dimension(:, :), intent(inout), contiguous	eval,
		real(wp), dimension(:, :), intent(inout), contiguous	focc,
		real(wp), dimension(:, :, :), intent(inout), contiguous	density,
		type(error_type), intent(out), allocatable	error )

Parameters

[in,out]	self	Solver for the general eigenvalue problem
[in]	smat	Overlap matrix
[in,out]	hmat	Hamiltonian matrix containing eigenvectors from SCF
[in,out]	eval	Eigenvalues
[in,out]	focc	Occupation numbers
[in,out]	density	Density matrix
[out]	error	Error handling

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

• /home/runner/work/tblite/tblite/src/tblite/scf/diag.f90