tblite_scf_solver::solver_type Type Reference

Abstract base class for electronic solvers. More...

Inheritance diagram for tblite_scf_solver::solver_type:

Public Member Functions
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)

Data Fields
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(delete), deferred tblite_scf_solver::solver_type::delete ( class(solver_type), intent(inout) self )

pure virtual

Parameters

[in,out]

self

Solver for the general eigenvalue problem

get_density()

procedure(get_density), deferred tblite_scf_solver::solver_type::get_density ( class(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 )

pure virtual

Parameters

[in,out]	self	Solver for the general eigenvalue problem
[in]	smat	Overlap matrix
[in,out]	hmat	Hamiltonian matrix, can 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(get_density), deferred tblite_scf_solver::solver_type::get_wdensity ( class(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 )

pure virtual

Parameters

[in,out]	self	Solver for the general eigenvalue problem
[in]	smat	Overlap matrix
[in,out]	hmat	Hamiltonian matrix, can contains eigenvectors on output
[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/solver.f90