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tblite
Light-weight tight-binding framework
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Implementation of the effective core Hamiltonian used in the extended tight binding. More...
Data Types | |
| type | tb_hamiltonian |
Functions/Subroutines | |
| subroutine, public | new_hamiltonian (self, mol, bas, spec) |
| Constructor for a new Hamiltonian object, consumes a Hamiltonian specification. | |
| subroutine, public | get_selfenergy (h0, id, ish_at, nshell, cn, qat, selfenergy, dsedcn, dsedq) |
| subroutine, public | get_hamiltonian (mol, trans, list, bas, h0, selfenergy, overlap, dpint, qpint, hamiltonian) |
| subroutine, public | get_hamiltonian_gradient (mol, trans, list, bas, h0, selfenergy, dsedcn, pot, pmat, xmat, dedcn, gradient, sigma) |
| subroutine, public | get_occupation (mol, bas, h0, nocc, n0at, n0sh) |
Implementation of the effective core Hamiltonian used in the extended tight binding.
| subroutine, public tblite_xtb_h0::get_hamiltonian | ( | type(structure_type), intent(in) | mol, |
| real(wp), dimension(:, :), intent(in) | trans, | ||
| type(adjacency_list), intent(in) | list, | ||
| type(basis_type), intent(in) | bas, | ||
| type(tb_hamiltonian), intent(in) | h0, | ||
| real(wp), dimension(:), intent(in) | selfenergy, | ||
| real(wp), dimension(:, :), intent(out) | overlap, | ||
| real(wp), dimension(:, :, :), intent(out) | dpint, | ||
| real(wp), dimension(:, :, :), intent(out) | qpint, | ||
| real(wp), dimension(:, :), intent(out) | hamiltonian ) |
| [in] | mol | Molecular structure data |
| [in] | trans | Lattice points within a given realspace cutoff |
| [in] | list | Neighbour list |
| [in] | bas | Basis set information |
| [in] | h0 | Hamiltonian interaction data |
| [in] | selfenergy | Diagonal elememts of the Hamiltonian |
| [out] | overlap | Overlap integral matrix |
| [out] | dpint | Dipole moment integral matrix |
| [out] | qpint | Quadrupole moment integral matrix |
| [out] | hamiltonian | Effective Hamiltonian |
| subroutine, public tblite_xtb_h0::get_hamiltonian_gradient | ( | type(structure_type), intent(in) | mol, |
| real(wp), dimension(:, :), intent(in) | trans, | ||
| type(adjacency_list), intent(in) | list, | ||
| type(basis_type), intent(in) | bas, | ||
| type(tb_hamiltonian), intent(in) | h0, | ||
| real(wp), dimension(:), intent(in) | selfenergy, | ||
| real(wp), dimension(:), intent(in) | dsedcn, | ||
| type(potential_type), intent(in) | pot, | ||
| real(wp), dimension(:, :, :), intent(in) | pmat, | ||
| real(wp), dimension(:, :, :), intent(in) | xmat, | ||
| real(wp), dimension(:), intent(inout) | dedcn, | ||
| real(wp), dimension(:, :), intent(inout) | gradient, | ||
| real(wp), dimension(:, :), intent(inout) | sigma ) |
| [in] | mol | Molecular structure data |
| [in] | trans | Lattice points within a given realspace cutoff |
| [in] | list | Neighbour list |
| [in] | bas | Basis set information |
| [in] | h0 | Hamiltonian interaction data |
| [in] | selfenergy | Diagonal elememts of the Hamiltonian |
| [in] | dsedcn | Derivative of the diagonal elements of the Hamiltonian w.r.t. the coordination number |
| [in] | pot | Density dependent potential shifts on the Hamiltonian |
| [in] | pmat | Density matrix |
| [in] | xmat | Energy weighted density matrix |
| [in,out] | dedcn | Derivative of the electronic energy w.r.t. the coordination number |
| [in,out] | gradient | Derivative of the electronic energy w.r.t. coordinate displacements |
| [in,out] | sigma | Derivative of the electronic energy w.r.t. strain deformations |
| subroutine, public tblite_xtb_h0::get_occupation | ( | type(structure_type), intent(in) | mol, |
| type(basis_type), intent(in) | bas, | ||
| type(tb_hamiltonian), intent(in) | h0, | ||
| real(wp), intent(out) | nocc, | ||
| real(wp), dimension(:), intent(out) | n0at, | ||
| real(wp), dimension(:), intent(out) | n0sh ) |
| [in] | mol | Molecular structure data |
| [in] | bas | Basis set information |
| [in] | h0 | Hamiltonian interaction data |
| [out] | nocc | Occupation number |
| [out] | n0at | Reference occupation for each atom |
| [out] | n0sh | Reference occupation for each shell |
1.10.0