tblite
Light-weight tight-binding framework
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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, cache, dcache, icache, energies, error)
 Evaluate self-consistent iteration for the density-dependent Hamiltonian.
 
subroutine, public get_qat_from_qsh (bas, qsh, qat)
 
integer function, public get_mixer_dimension (mol, bas, info)
 
subroutine, public get_density (wfn, solver, ints, ts, error)
 

Detailed Description

Iterator for evaluating the Hamiltonian self-consistently.

Function/Subroutine Documentation

◆ get_density()

subroutine, public tblite_scf_iterator::get_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]wfnTight-binding wavefunction data
[in,out]solverSolver for the general eigenvalue problem
[in]intsIntegral container
[out]tsElectronic entropy
[out]errorError 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) cache,
type(container_cache), intent(inout) dcache,
type(container_cache), intent(inout) 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]iscfCurrent iteration count
[in]molMolecular structure data
[in]basBasis set information
[in,out]wfnTight-binding wavefunction data
[in,out]solverSolver for the general eigenvalue problem
[in,out]mixerConvergence accelerator
[in]infoInformation on wavefunction data used to construct Hamiltonian
[in]coulombContainer for coulombic interactions
[in]dispersionContainer for dispersion interactions
[in]interactionsContainer for general interactions
[in]intsIntegral container
[in,out]potDensity dependent potential shifts
[in,out]cacheRestart data for coulombic interactions
[in,out]dcacheRestart data for dispersion interactions
[in,out]icacheRestart data for interaction containers
[in,out]energiesSelf-consistent energy
[out]errorError handling