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tblite
Light-weight tight-binding framework
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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) |
Iterator for evaluating the Hamiltonian self-consistently.
| 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 ) |
| [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 |
| 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.
| [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] | cache | 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 |
1.10.0