Calculate dispersion energy
Calculate atom-resolved dispersion energies.
deprecated: removed with the v2 API, use the interface with error handling
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| class(structure_type), | intent(in) | :: | mol |
Molecular structure data |
||
| class(d3_model), | intent(in) | :: | disp |
Dispersion model |
||
| class(damping_param), | intent(in) | :: | param |
Damping parameters |
||
| type(realspace_cutoff), | intent(in) | :: | cutoff |
Realspace cutoffs |
||
| real(kind=wp), | intent(out) | :: | energies(:) |
Dispersion energy |
||
| real(kind=wp), | intent(out), | optional, | contiguous | :: | gradient(:,:) |
Dispersion gradient |
| real(kind=wp), | intent(out), | optional, | contiguous | :: | sigma(:,:) |
Dispersion virial |
| real(kind=wp), | intent(out), | optional, | contiguous | :: | hessian(:,:) |
Dispersion hessian |
Calculate scalar dispersion energy.
deprecated: removed with the v2 API, use the interface with error handling
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| class(structure_type), | intent(in) | :: | mol |
Molecular structure data |
||
| class(d3_model), | intent(in) | :: | disp |
Dispersion model |
||
| class(damping_param), | intent(in) | :: | param |
Damping parameters |
||
| type(realspace_cutoff), | intent(in) | :: | cutoff |
Realspace cutoffs |
||
| real(kind=wp), | intent(out) | :: | energy |
Dispersion energy |
||
| real(kind=wp), | intent(out), | optional, | contiguous | :: | gradient(:,:) |
Dispersion gradient |
| real(kind=wp), | intent(out), | optional, | contiguous | :: | sigma(:,:) |
Dispersion virial |
| real(kind=wp), | intent(out), | optional, | contiguous | :: | hessian(:,:) |
Dispersion hessian |
Calculate atom-resolved dispersion energies.
The dispersion model and the damping parameters have to agree on the summation technique, an inconsistent setup is reported in the error handler.
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(error_type), | intent(out), | allocatable | :: | error |
Error handling |
|
| class(structure_type), | intent(in) | :: | mol |
Molecular structure data |
||
| class(d3_model), | intent(in) | :: | disp |
Dispersion model |
||
| class(damping_param), | intent(in) | :: | param |
Damping parameters |
||
| type(realspace_cutoff), | intent(in) | :: | cutoff |
Realspace cutoffs |
||
| real(kind=wp), | intent(out) | :: | energies(:) |
Dispersion energy |
||
| real(kind=wp), | intent(out), | optional, | contiguous | :: | gradient(:,:) |
Dispersion gradient |
| real(kind=wp), | intent(out), | optional, | contiguous | :: | sigma(:,:) |
Dispersion virial |
| real(kind=wp), | intent(out), | optional, | contiguous | :: | hessian(:,:) |
Dispersion hessian |
| type(work_partition), | intent(in), | optional | :: | partition |
Work partition of the interaction loops, see dftd3_partition |
|
| class(work_reducer), | intent(in), | optional | :: | reducer |
Communication backend, enables partitioning the coordination number |
Calculate scalar dispersion energy, reporting an inconsistent setup.
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(error_type), | intent(out), | allocatable | :: | error |
Error handling |
|
| class(structure_type), | intent(in) | :: | mol |
Molecular structure data |
||
| class(d3_model), | intent(in) | :: | disp |
Dispersion model |
||
| class(damping_param), | intent(in) | :: | param |
Damping parameters |
||
| type(realspace_cutoff), | intent(in) | :: | cutoff |
Realspace cutoffs |
||
| real(kind=wp), | intent(out) | :: | energy |
Dispersion energy |
||
| real(kind=wp), | intent(out), | optional, | contiguous | :: | gradient(:,:) |
Dispersion gradient |
| real(kind=wp), | intent(out), | optional, | contiguous | :: | sigma(:,:) |
Dispersion virial |
| real(kind=wp), | intent(out), | optional, | contiguous | :: | hessian(:,:) |
Dispersion hessian |
| type(work_partition), | intent(in), | optional | :: | partition |
Work partition of the interaction loops, see dftd3_partition |
|
| class(work_reducer), | intent(in), | optional | :: | reducer |
Communication backend, enables partitioning the coordination number |