On-site spin-interaction.
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procedure | variable_info (self) |
| Return dependency on density.
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procedure | get_energy (self, mol, cache, wfn, energies) |
| Get spin-polarization energy.
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procedure | get_potential (self, mol, cache, wfn, pot) |
| Get spin-polarization potential.
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procedure | update (self, mol, cache) |
| Update container cache.
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procedure | variable_info (self) |
| Get information about density dependent quantities used in the energy.
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procedure | get_engrad (self, mol, cache, energies, gradient, sigma) |
| Evaluate non-selfconsistent part of the interaction.
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procedure | get_energy (self, mol, cache, wfn, energies) |
| Evaluate selfconsistent energy of the interaction.
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procedure | get_potential (self, mol, cache, wfn, pot) |
| Evaluate charge dependent potential shift from the interaction.
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procedure | get_gradient (self, mol, cache, wfn, gradient, sigma) |
| Evaluate gradient contributions from the selfconsistent interaction.
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procedure | info (self, verbosity, indent) |
| Information on container.
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integer, dimension(:), allocatable | nsh_at |
| Number of shells for each atom.
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integer, dimension(:), allocatable | ish_at |
| Index offset for each shell block.
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real(wp), dimension(:, :, :), allocatable | wll |
| Spin constants for each element.
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character(len=:), allocatable | label |
| Label identifying this contribution.
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On-site spin-interaction.
◆ get_energy()
procedure tblite_spin::spin_polarization::get_energy |
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class(spin_polarization), intent(in) | self, |
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type(structure_type), intent(in) | mol, |
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type(container_cache), intent(inout) | cache, |
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type(wavefunction_type), intent(in) | wfn, |
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real(wp), dimension(:), intent(inout) | energies ) |
Get spin-polarization energy.
- Parameters
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[in] | self | Instance of the spin-polarization container |
[in] | mol | Molecular structure data |
[in,out] | cache | Reusable data container |
[in] | wfn | Wavefunction data |
[in,out] | energies | spin-polarization energy |
◆ get_potential()
Get spin-polarization potential.
- Parameters
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[in] | self | Instance of the spin-polarization container |
[in] | mol | Molecular structure data |
[in,out] | cache | Reusable data container |
[in] | wfn | Wavefunction data |
[in,out] | pot | Density dependent potential |
◆ variable_info()
procedure tblite_spin::spin_polarization::variable_info |
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class(spin_polarization), intent(in) | self | ) |
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Return dependency on density.
- Parameters
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[in] | self | Instance of the spin-polarization container |
- Returns
- Information on the required potential data
The documentation for this type was generated from the following file:
- /home/runner/work/tblite/tblite/src/tblite/spin.f90