Extended tight-binding calculator.
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| procedure | variable_info (self) |
| | Get information about density dependent quantities used in the energy.
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| procedure | info (self, verbosity, indent) |
| | Information on calculator.
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| procedure | push_back (self, cont) |
| | Add an interaction container.
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| procedure | pop (self, cont, idx) |
| | Remove an interaction container.
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type(basis_type) | bas |
| | Basis set definition.
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type(tb_hamiltonian) | h0 |
| | Core Hamiltonian.
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class(ncoord_type), allocatable | ncoord |
| | Coordination number for modifying the self-energies.
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class(ncoord_type), allocatable | ncoord_en |
| | Electronegativity-weighted coordination number for modifying the self-energies.
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type(tb_repulsion), allocatable | repulsion |
| | Repulsion energy interactions.
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type(tb_coulomb), allocatable | coulomb |
| | Collection of all Coulombic interactions.
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type(halogen_correction), allocatable | halogen |
| | Halogen bonding correction.
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class(dispersion_type), allocatable | dispersion |
| | London-dispersion interaction.
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real(wp) | mixer_damping = mixer_damping_default |
| | Parameter for self-consistent iteration mixing.
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integer | max_iter = max_iter_default |
| | Maximum number of self-consistent iteractions.
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logical | save_integrals = .false. |
| | Store calculated integral intermediates.
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type(container_list), allocatable | interactions |
| | List of additional interaction containers.
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Extended tight-binding calculator.
◆ info()
| procedure tblite_xtb_calculator::xtb_calculator::info |
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class(xtb_calculator), intent(in) | self, |
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integer, intent(in) | verbosity, |
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character(len=*), intent(in) | indent ) |
Information on calculator.
- Parameters
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| [in] | self | Instance of the interaction container |
| [in] | verbosity | Verbosity level |
| [in] | indent | Indentation level |
- Returns
- Information on the container
◆ pop()
| procedure tblite_xtb_calculator::xtb_calculator::pop |
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class(xtb_calculator), intent(inout) | self, |
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class(container_type), intent(out), allocatable | cont, |
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integer, intent(in), optional | idx ) |
Remove an interaction container.
- Parameters
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| [in,out] | self | Instance of the tight-binding calculator |
| [out] | cont | Container to be removed |
| [in] | idx | Index to remove container from |
◆ push_back()
| procedure tblite_xtb_calculator::xtb_calculator::push_back |
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class(xtb_calculator), intent(inout) | self, |
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class(container_type), intent(inout), allocatable | cont ) |
Add an interaction container.
- Parameters
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| [in,out] | self | Instance of the tight-binding calculator |
| [in,out] | cont | Container to be added |
◆ variable_info()
| procedure tblite_xtb_calculator::xtb_calculator::variable_info |
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class(xtb_calculator), intent(in) | self | ) |
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Get information about density dependent quantities used in the energy.
- Parameters
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| [in] | self | Instance of the electrostatic container |
- Returns
- Information on the required potential data
The documentation for this type was generated from the following file:
