tblite_scf_iterator Module Reference

Iterator for evaluating the Hamiltonian self-consistently. More...

Functions/Subroutines
subroutine, public	next_scf (iscf, mol, bas, wfn, solver, mixer, info, coulomb, dispersion, interactions, ints, pot, ccache, dcache, icache, energies, error)
	Evaluate self-consistent iteration for the density-dependent Hamiltonian.
subroutine, public	get_electronic_energy (h0, density, energies)
subroutine, public	reduce (reduced, full, map)
subroutine, public	get_qat_from_qsh (bas, qsh, qat)
integer function, public	get_mixer_dimension (mol, bas, info)
subroutine, public	next_density (wfn, solver, ints, ts, error)

Detailed Description

Iterator for evaluating the Hamiltonian self-consistently.

Function/Subroutine Documentation

next_density()

subroutine, public tblite_scf_iterator::next_density	(	type(wavefunction_type), intent(inout)	wfn,
		class(solver_type), intent(inout)	solver,
		type(integral_type), intent(in)	ints,
		real(wp), intent(out)	ts,
		type(error_type), intent(out), allocatable	error )

Parameters

[in,out]	wfn	Tight-binding wavefunction data
[in,out]	solver	Solver for the general eigenvalue problem
[in]	ints	Integral container
[out]	ts	Electronic entropy
[out]	error	Error handling

next_scf()

subroutine, public tblite_scf_iterator::next_scf	(	integer, intent(inout)	iscf,
		type(structure_type), intent(in)	mol,
		type(basis_type), intent(in)	bas,
		type(wavefunction_type), intent(inout)	wfn,
		class(solver_type), intent(inout)	solver,
		class(mixer_type), intent(inout)	mixer,
		type(scf_info), intent(in)	info,
		type(tb_coulomb), intent(in), optional	coulomb,
		class(dispersion_type), intent(in), optional	dispersion,
		type(container_list), intent(in), optional	interactions,
		type(integral_type), intent(in)	ints,
		type(potential_type), intent(inout)	pot,
		type(container_cache), intent(inout), optional	ccache,
		type(container_cache), intent(inout), optional	dcache,
		type(container_cache), intent(inout), optional	icache,
		real(wp), dimension(:), intent(inout)	energies,
		type(error_type), intent(out), allocatable	error )

Evaluate self-consistent iteration for the density-dependent Hamiltonian.

Parameters

[in,out]	iscf	Current iteration count
[in]	mol	Molecular structure data
[in]	bas	Basis set information
[in,out]	wfn	Tight-binding wavefunction data
[in,out]	solver	Solver for the general eigenvalue problem
[in,out]	mixer	Convergence accelerator
[in]	info	Information on wavefunction data used to construct Hamiltonian
[in]	coulomb	Container for coulombic interactions
[in]	dispersion	Container for dispersion interactions
[in]	interactions	Container for general interactions
[in]	ints	Integral container
[in,out]	pot	Density dependent potential shifts
[in,out]	ccache	Restart data for coulombic interactions
[in,out]	dcache	Restart data for dispersion interactions
[in,out]	icache	Restart data for interaction containers
[in,out]	energies	Self-consistent energy
[out]	error	Error handling