Definition of polarizable continuum model. More...
Inheritance diagram for tblite_solvation_cpcm::cpcm_solvation:
Public Member Functions | |
| procedure | update (self, mol, cache) |
| Update cache from container. | |
| procedure | variable_info (self) |
| Return dependency on density. | |
| procedure | get_energy (self, mol, cache, wfn, energies) |
| Get electric field energy. | |
| procedure | get_potential (self, mol, cache, wfn, pot) |
| Get electric field potential. | |
| procedure | get_gradient (self, mol, cache, wfn, gradient, sigma) |
| Get electric field gradient. | |
| type(cpcm_solvation) function | create_cpcm (mol, input) |
| Type constructor for CPCM splvation. | |
 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(domain_decomposition) | dd |
| Actual domain decomposition calculator. | |
| real(wp) | keps |
| Dielectric function. | |
| real(wp), dimension(:), allocatable | rvdw |
| Van-der-Waal radii for all atoms. | |
| Data Fields inherited from tblite_container_type::container_type | |
| character(len=:), allocatable | label |
| Label identifying this contribution. | |
Detailed Description
Definition of polarizable continuum model.
Provide constructor for CPCM solvation.
Member Function/Subroutine Documentation
◆ create_cpcm()
| type(cpcm_solvation) function tblite_solvation_cpcm::cpcm_solvation::create_cpcm | ( | type(structure_type), intent(in) | mol, |
| type(cpcm_input), intent(in) | input ) |
Type constructor for CPCM splvation.
- Parameters
-
[in] mol Molecular structure data [in] input Input for CPCM solvation
- Returns
- Instance of the solvation model
◆ get_energy()
| procedure tblite_solvation_cpcm::cpcm_solvation::get_energy | ( | class(cpcm_solvation), 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 ) |
Get electric field energy.
- Parameters
-
[in] self Instance of the solvation model [in] mol Molecular structure data [in,out] cache Reusable data container [in] wfn Wavefunction data [in,out] energies Solvation free energy
◆ get_gradient()
| procedure tblite_solvation_cpcm::cpcm_solvation::get_gradient | ( | class(cpcm_solvation), 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 ) |
Get electric field gradient.
- Parameters
-
[in] self Instance of the solvation model [in] mol Molecular structure data [in,out] cache Reusable data container [in] wfn Wavefunction data [in,out] gradient Molecular gradient of the solvation free energy [in,out] sigma Strain derivatives of the solvation free energy
◆ get_potential()
| procedure tblite_solvation_cpcm::cpcm_solvation::get_potential | ( | class(cpcm_solvation), 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 ) |
Get electric field potential.
- Parameters
-
[in] self Instance of the solvation model [in] mol Molecular structure data [in,out] cache Reusable data container [in] wfn Wavefunction data [in,out] pot Density dependent potential
◆ update()
| procedure tblite_solvation_cpcm::cpcm_solvation::update | ( | class(cpcm_solvation), intent(in) | self, |
| type(structure_type), intent(in) | mol, | ||
| type(container_cache), intent(inout) | cache ) |
Update cache from container.
- Parameters
-
[in] self Instance of the solvation model [in] mol Molecular structure data [in,out] cache Reusable data container
◆ variable_info()
| procedure tblite_solvation_cpcm::cpcm_solvation::variable_info | ( | class(cpcm_solvation), intent(in) | self | ) |
Return dependency on density.
- Parameters
-
[in] self Instance of the solvation model
- Returns
- Information on the required potential data
The documentation for this interface was generated from the following file:
- /home/runner/work/tblite/tblite/src/tblite/solvation/cpcm.f90
