Specification of the CEH hamiltonian. More...
Inheritance diagram for tblite_ceh_ceh::ceh_h0spec:
Public Member Functions | |
| procedure | get_selfenergy (self, mol, bas, selfenergy) |
| Generator for the self energy / atomic levels of the Hamiltonian. | |
| procedure | get_cnshift (self, mol, bas, kcn) |
| Generator for the coordination number dependent shift of the self energy. | |
| procedure | get_cnenshift (self, mol, bas, kcn_en) |
| Generator for the coordination number dependent shift of the self energy. | |
| procedure | get_hscale (self, mol, bas, hscale) |
| Generator for the enhancement factor to for scaling Hamiltonian elements. | |
| procedure | get_shpoly (self, mol, bas, shpoly) |
| Generator for the polynomial parameters for the distant dependent scaling. | |
| procedure | get_reference_occ (self, mol, bas, refocc) |
| Generator for the reference occupation numbers of the atoms. | |
| procedure | get_diat_scale (self, mol, bas, ksig, kpi, kdel) |
| Generator for the diatomic frame scaling factors. | |
| pure type(ceh_h0spec) function | new_ceh_h0spec (mol) |
 Public Member Functions inherited from tblite_xtb_spec::tb_h0spec | |
| procedure(get_selfenergy), deferred | get_selfenergy (self, mol, bas, selfenergy) |
| Generator for the self energy / atomic levels of the Hamiltonian. | |
| procedure | get_cnshift (self, mol, bas, kcn) |
| Generator for the coordination number dependent shift of the self energy. | |
| procedure | get_cnenshift (self, mol, bas, kcn_en) |
| Generator for the electronegativity scaled coordination number dependent shift of the self energy. | |
| procedure | get_q1shift (self, mol, bas, kq1) |
| Generator for the linear partial charge dependent shift of the self energy. | |
| procedure | get_q2shift (self, mol, bas, kq2) |
| Generator for the quadratic partial charge dependent shift of the self energy. | |
| procedure(get_hscale), deferred | get_hscale (self, mol, bas, hscale) |
| Generator for the enhancement factor to for scaling Hamiltonian elements. | |
| procedure | get_rad (self, mol, bas, rad) |
| Generator for the atomic radii used in the distant dependent scaling. | |
| procedure(get_shpoly), deferred | get_shpoly (self, mol, bas, shpoly) |
| Generator for the polynomial parameters for the distant dependent scaling. | |
| procedure(get_reference_occ), deferred | get_reference_occ (self, mol, bas, refocc) |
| Generator for the reference occupation numbers of the atoms. | |
| procedure | get_diat_scale (self, mol, bas, ksig, kpi, kdel) |
| Generator for the diatomic frame scaling factors. | |
Detailed Description
Specification of the CEH hamiltonian.
Member Function/Subroutine Documentation
◆ get_cnenshift()
| procedure tblite_ceh_ceh::ceh_h0spec::get_cnenshift | ( | class(ceh_h0spec), intent(in) | self, |
| type(structure_type), intent(in) | mol, | ||
| type(basis_type), intent(in) | bas, | ||
| real(wp), dimension(:, :), intent(out) | kcn_en ) |
Generator for the coordination number dependent shift of the self energy.
- Parameters
-
[in] self Instance of the Hamiltonian specification [in] mol Molecular structure data [in] bas Basis set information [out] kcn_en Coordination number dependent shift
◆ get_cnshift()
| procedure tblite_ceh_ceh::ceh_h0spec::get_cnshift | ( | class(ceh_h0spec), intent(in) | self, |
| type(structure_type), intent(in) | mol, | ||
| type(basis_type), intent(in) | bas, | ||
| real(wp), dimension(:, :), intent(out) | kcn ) |
Generator for the coordination number dependent shift of the self energy.
- Parameters
-
[in] self Instance of the Hamiltonian specification [in] mol Molecular structure data [in] bas Basis set information [out] kcn Coordination number dependent shift
◆ get_diat_scale()
| procedure tblite_ceh_ceh::ceh_h0spec::get_diat_scale | ( | class(ceh_h0spec), intent(in) | self, |
| type(structure_type), intent(in) | mol, | ||
| type(basis_type), intent(in) | bas, | ||
| real(wp), dimension(:, :), intent(out) | ksig, | ||
| real(wp), dimension(:, :), intent(out) | kpi, | ||
| real(wp), dimension(:, :), intent(out) | kdel ) |
Generator for the diatomic frame scaling factors.
- Parameters
-
[in] self Instance of the Hamiltonian specification [in] mol Molecular structure data [in] bas Basis set information [out] ksig Quadratic partial charge dependent shift [out] kpi Quadratic partial charge dependent shift [out] kdel Quadratic partial charge dependent shift
◆ get_hscale()
| procedure tblite_ceh_ceh::ceh_h0spec::get_hscale | ( | class(ceh_h0spec), intent(in) | self, |
| type(structure_type), intent(in) | mol, | ||
| type(basis_type), intent(in) | bas, | ||
| real(wp), dimension(:, :, :, :), intent(out) | hscale ) |
Generator for the enhancement factor to for scaling Hamiltonian elements.
- Parameters
-
[in] self Instance of the Hamiltonian specification [in] mol Molecular structure data [in] bas Basis set information [out] hscale Scaling parameters for the Hamiltonian elements
◆ get_reference_occ()
| procedure tblite_ceh_ceh::ceh_h0spec::get_reference_occ | ( | class(ceh_h0spec), intent(in) | self, |
| type(structure_type), intent(in) | mol, | ||
| type(basis_type), intent(in) | bas, | ||
| real(wp), dimension(:, :), intent(out) | refocc ) |
Generator for the reference occupation numbers of the atoms.
- Parameters
-
[in] self Instance of the Hamiltonian specification [in] mol Molecular structure data [in] bas Basis set information [out] refocc Reference occupation numbers
◆ get_selfenergy()
| procedure tblite_ceh_ceh::ceh_h0spec::get_selfenergy | ( | class(ceh_h0spec), intent(in) | self, |
| type(structure_type), intent(in) | mol, | ||
| type(basis_type), intent(in) | bas, | ||
| real(wp), dimension(:, :), intent(out) | selfenergy ) |
Generator for the self energy / atomic levels of the Hamiltonian.
- Parameters
-
[in] self Instance of the Hamiltonian specification [in] mol Molecular structure data [in] bas Basis set information [out] selfenergy Self energy / atomic levels
◆ get_shpoly()
| procedure tblite_ceh_ceh::ceh_h0spec::get_shpoly | ( | class(ceh_h0spec), intent(in) | self, |
| type(structure_type), intent(in) | mol, | ||
| type(basis_type), intent(in) | bas, | ||
| real(wp), dimension(:, :), intent(out) | shpoly ) |
Generator for the polynomial parameters for the distant dependent scaling.
- Parameters
-
[in] self Instance of the Hamiltonian specification [in] mol Molecular structure data [in] bas Basis set information [out] shpoly Polynomial parameters for distant dependent scaleing
◆ new_ceh_h0spec()
| pure type(ceh_h0spec) function tblite_ceh_ceh::ceh_h0spec::new_ceh_h0spec | ( | type(structure_type), intent(in) | mol | ) |
- Parameters
-
[in] mol Molecular structure data
- Returns
- Instance of the Hamiltonian specification
The documentation for this interface was generated from the following file:
- /home/runner/work/tblite/tblite/src/tblite/ceh/ceh.f90
