Container for self-consistent D4 dispersion interactions. More...
Inheritance diagram for tblite_disp_d4::d4_dispersion:
Public Member Functions | |
| procedure | update (self, mol, cache) |
| Update dispersion cache. | |
| procedure | variable_info (self) |
| Get information about density dependent quantities used in the energy. | |
| procedure | get_engrad (self, mol, cache, energies, gradient, sigma) |
| Evaluate non-selfconsistent part of the dispersion correction. | |
| procedure | get_energy (self, mol, cache, wfn, energies) |
| Evaluate selfconsistent energy of the dispersion correction. | |
| procedure | get_potential (self, mol, cache, wfn, pot) |
| Evaluate charge dependent potential shift from the dispersion correction. | |
| procedure | get_gradient (self, mol, cache, wfn, gradient, sigma) |
| Evaluate gradient contributions from the selfconsistent dispersion correction. | |
 Public Member Functions inherited from tblite_container_type::container_type | |
| procedure | update (self, mol, cache) |
| Update container cache. | |
| procedure | variable_info (self) |
| Get information about density dependent quantities used in the energy. | |
| procedure | get_engrad (self, mol, cache, energies, gradient, sigma) |
| Evaluate non-selfconsistent part of the interaction. | |
| procedure | get_energy (self, mol, cache, wfn, energies) |
| Evaluate selfconsistent energy of the interaction. | |
| procedure | get_potential (self, mol, cache, wfn, pot) |
| Evaluate charge dependent potential shift from the interaction. | |
| procedure | get_gradient (self, mol, cache, wfn, gradient, sigma) |
| Evaluate gradient contributions from the selfconsistent interaction. | |
| procedure | info (self, verbosity, indent) |
| Information on container. | |
Data Fields | |
| type(d4_model) | model |
| Instance of the actual D4 dispersion model. | |
| type(rational_damping_param) | param |
| Rational damping parameters. | |
| type(realspace_cutoff) | cutoff |
| Selected real space cutoffs for this instance. | |
| Data Fields inherited from tblite_container_type::container_type | |
| character(len=:), allocatable | label |
| Label identifying this contribution. | |
Detailed Description
Container for self-consistent D4 dispersion interactions.
Member Function/Subroutine Documentation
◆ get_energy()
| procedure tblite_disp_d4::d4_dispersion::get_energy | ( | class(d4_dispersion), intent(in) | self, |
| type(structure_type), intent(in) | mol, | ||
| type(container_cache), intent(inout) | cache, | ||
| type(wavefunction_type), intent(in) | wfn, | ||
| real(wp), dimension(:), intent(inout) | energies ) |
Evaluate selfconsistent energy of the dispersion correction.
- Parameters
-
[in] self Instance of the dispersion correction [in] mol Molecular structure data [in,out] cache Cached data between different dispersion runs [in] wfn Wavefunction data [in,out] energies Dispersion energy
◆ get_engrad()
| procedure tblite_disp_d4::d4_dispersion::get_engrad | ( | class(d4_dispersion), intent(in) | self, |
| type(structure_type), intent(in) | mol, | ||
| type(container_cache), intent(inout) | cache, | ||
| real(wp), dimension(:), intent(inout) | energies, | ||
| real(wp), dimension(:, :), intent(inout), optional, contiguous | gradient, | ||
| real(wp), dimension(:, :), intent(inout), optional, contiguous | sigma ) |
Evaluate non-selfconsistent part of the dispersion correction.
- Parameters
-
[in] self Instance of the dispersion correction [in] mol Molecular structure data [in,out] cache Cached data between different dispersion runs [in,out] energies Dispersion energy [in,out] gradient Dispersion gradient [in,out] sigma Dispersion virial
◆ get_gradient()
| procedure tblite_disp_d4::d4_dispersion::get_gradient | ( | class(d4_dispersion), intent(in) | self, |
| type(structure_type), intent(in) | mol, | ||
| type(container_cache), intent(inout) | cache, | ||
| type(wavefunction_type), intent(in) | wfn, | ||
| real(wp), dimension(:, :), intent(inout), contiguous | gradient, | ||
| real(wp), dimension(:, :), intent(inout), contiguous | sigma ) |
Evaluate gradient contributions from the selfconsistent dispersion correction.
- Parameters
-
[in] self Instance of the dispersion correction [in] mol Molecular structure data [in,out] cache Cached data between different dispersion runs [in] wfn Wavefunction data [in,out] gradient Dispersion gradient [in,out] sigma Dispersion virial
◆ get_potential()
| procedure tblite_disp_d4::d4_dispersion::get_potential | ( | class(d4_dispersion), intent(in) | self, |
| type(structure_type), intent(in) | mol, | ||
| type(container_cache), intent(inout) | cache, | ||
| type(wavefunction_type), intent(in) | wfn, | ||
| type(potential_type), intent(inout) | pot ) |
Evaluate charge dependent potential shift from the dispersion correction.
- Parameters
-
[in] self Instance of the dispersion correction [in] mol Molecular structure data [in,out] cache Cached data between different dispersion runs [in] wfn Wavefunction data [in,out] pot Density dependent potential
◆ update()
| procedure tblite_disp_d4::d4_dispersion::update | ( | class(d4_dispersion), intent(in) | self, |
| type(structure_type), intent(in) | mol, | ||
| type(container_cache), intent(inout) | cache ) |
Update dispersion cache.
- Parameters
-
[in] self Instance of the dispersion correction [in] mol Molecular structure data [in,out] cache Cached data between different dispersion runs
◆ variable_info()
| procedure tblite_disp_d4::d4_dispersion::variable_info | ( | class(d4_dispersion), intent(in) | self | ) |
Get information about density dependent quantities used in the energy.
- Parameters
-
[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:
- /home/runner/work/tblite/tblite/src/tblite/disp/d4.f90
