Effective, Klopman-Ohno-type, second-order electrostatics. More...
Inheritance diagram for tblite_coulomb_charge_effective::effective_coulomb:
Public Member Functions | |
| procedure | get_coulomb_matrix (self, mol, cache, amat) |
| Evaluate Coulomb matrix. | |
| procedure | get_coulomb_derivs (self, mol, cache, qat, qsh, dadr, dadl, atrace) |
| Evaluate uncontracted derivatives of Coulomb matrix. | |
 Public Member Functions inherited from tblite_coulomb_charge_type::coulomb_charge_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_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(get_coulomb_matrix), deferred | get_coulomb_matrix (self, mol, cache, amat) |
| Evaluate Coulomb matrix. | |
| procedure(get_coulomb_derivs), deferred | get_coulomb_derivs (self, mol, cache, qat, qsh, dadr, dadl, atrace) |
| Evaluate uncontracted derivatives of Coulomb matrix. | |
| 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 | |
| real(wp), dimension(:, :, :, :), allocatable | hubbard |
| Hubbard parameter for each shell and species. | |
| real(wp) | gexp |
| Exponent of Coulomb kernel. | |
| real(wp) | rcut |
| Long-range cutoff. | |
| Data Fields inherited from tblite_coulomb_charge_type::coulomb_charge_type | |
| logical | shell_resolved |
| Whether the third order contribution is shell-dependent. | |
| integer, dimension(:), allocatable | nshell |
| Number of shells for each atom. | |
| integer, dimension(:), allocatable | offset |
| Index offset for each shell. | |
| Data Fields inherited from tblite_container_type::container_type | |
| character(len=:), allocatable | label |
| Label identifying this contribution. | |
Detailed Description
Effective, Klopman-Ohno-type, second-order electrostatics.
Member Function/Subroutine Documentation
◆ get_coulomb_derivs()
| procedure tblite_coulomb_charge_effective::effective_coulomb::get_coulomb_derivs | ( | class(effective_coulomb), intent(in) | self, |
| type(structure_type), intent(in) | mol, | ||
| type(coulomb_cache), intent(inout) | cache, | ||
| real(wp), dimension(:), intent(in) | qat, | ||
| real(wp), dimension(:), intent(in) | qsh, | ||
| real(wp), dimension(:, :, :), intent(out), contiguous | dadr, | ||
| real(wp), dimension(:, :, :), intent(out), contiguous | dadl, | ||
| real(wp), dimension(:, :), intent(out), contiguous | atrace ) |
Evaluate uncontracted derivatives of Coulomb matrix.
- Parameters
-
[in] self Instance of the electrostatic container [in] mol Molecular structure data [in,out] cache Reusable data container [in] qat Atomic partial charges [in] qsh Shell-resolved partial charges [out] dadr Derivative of interactions with respect to cartesian displacements [out] dadl Derivative of interactions with respect to strain deformations [out] atrace On-site derivatives with respect to cartesian displacements
◆ get_coulomb_matrix()
| procedure tblite_coulomb_charge_effective::effective_coulomb::get_coulomb_matrix | ( | class(effective_coulomb), intent(in) | self, |
| type(structure_type), intent(in) | mol, | ||
| type(coulomb_cache), intent(inout) | cache, | ||
| real(wp), dimension(:, :), intent(out), contiguous | amat ) |
Evaluate Coulomb matrix.
- Parameters
-
[in] self Instance of the electrostatic container [in] mol Molecular structure data [in,out] cache Reusable data container [out] amat Coulomb matrix
The documentation for this type was generated from the following file:
- /home/runner/work/tblite/tblite/src/tblite/coulomb/charge/effective.f90
