Logic exercise to distribute a triple energy to atomwise energies.
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer, | intent(in) | :: | ii |
Atom indices |
||
| integer, | intent(in) | :: | jj |
Atom indices |
||
| integer, | intent(in) | :: | kk |
Atom indices |
Fraction of energy
Evaluation of the dispersion energy expression
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| class(structure_type), | intent(in) | :: | mol |
Molecular structure data |
||
| real(kind=wp), | intent(in) | :: | trans(:,:) |
Lattice points |
||
| real(kind=wp), | intent(in) | :: | cutoff |
Real space cutoff |
||
| real(kind=wp), | intent(in) | :: | s9 |
Scaling for dispersion coefficients |
||
| real(kind=wp), | intent(in) | :: | rs9 |
Scaling for van-der-Waals radii in damping function |
||
| real(kind=wp), | intent(in) | :: | alp |
Exponent of zero damping function |
||
| real(kind=wp), | intent(in) | :: | rvdw(:,:) |
Van-der-Waals radii for all element pairs |
||
| real(kind=wp), | intent(in) | :: | c6(:,:) |
C6 coefficients for all atom pairs. |
||
| real(kind=wp), | intent(in), | optional | :: | dc6dcn(:,:) |
Derivative of the C6 w.r.t. the coordination number |
|
| real(kind=wp), | intent(inout) | :: | energy(:) |
Dispersion energy |
||
| real(kind=wp), | intent(inout), | optional | :: | dEdcn(:) |
Derivative of the energy w.r.t. the coordination number |
|
| real(kind=wp), | intent(inout), | optional | :: | gradient(:,:) |
Dispersion gradient |
|
| real(kind=wp), | intent(inout), | optional | :: | sigma(:,:) |
Dispersion virial |
Evaluation of the dispersion energy expression
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| class(structure_type), | intent(in) | :: | mol |
Molecular structure data |
||
| real(kind=wp), | intent(in) | :: | trans(:,:) |
Lattice points |
||
| real(kind=wp), | intent(in) | :: | cutoff |
Real space cutoff |
||
| real(kind=wp), | intent(in) | :: | s9 |
Scaling for dispersion coefficients |
||
| real(kind=wp), | intent(in) | :: | rs9 |
Scaling for van-der-Waals radii in damping function |
||
| real(kind=wp), | intent(in) | :: | alp |
Exponent of zero damping function |
||
| real(kind=wp), | intent(in) | :: | rvdw(:,:) |
Van-der-Waals radii for all element pairs |
||
| real(kind=wp), | intent(in) | :: | c6(:,:) |
C6 coefficients for all atom pairs. |
||
| real(kind=wp), | intent(in) | :: | dc6dcn(:,:) |
Derivative of the C6 w.r.t. the coordination number |
||
| real(kind=wp), | intent(inout) | :: | energy(:) |
Dispersion energy |
||
| real(kind=wp), | intent(inout) | :: | dEdcn(:) |
Derivative of the energy w.r.t. the coordination number |
||
| real(kind=wp), | intent(inout) | :: | gradient(:,:) |
Dispersion gradient |
||
| real(kind=wp), | intent(inout) | :: | sigma(:,:) |
Dispersion virial |
Evaluation of the dispersion energy expression
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| class(structure_type), | intent(in) | :: | mol |
Molecular structure data |
||
| real(kind=wp), | intent(in) | :: | trans(:,:) |
Lattice points |
||
| real(kind=wp), | intent(in) | :: | cutoff |
Real space cutoff |
||
| real(kind=wp), | intent(in) | :: | s9 |
Scaling for dispersion coefficients |
||
| real(kind=wp), | intent(in) | :: | rs9 |
Scaling for van-der-Waals radii in damping function |
||
| real(kind=wp), | intent(in) | :: | alp |
Exponent of zero damping function |
||
| real(kind=wp), | intent(in) | :: | rvdw(:,:) |
Van-der-Waals radii for all element pairs |
||
| real(kind=wp), | intent(in) | :: | c6(:,:) |
C6 coefficients for all atom pairs. |
||
| real(kind=wp), | intent(inout) | :: | energy(:) |
Dispersion energy |
Evaluation of the dispersion energy expression
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| class(structure_type), | intent(in) | :: | mol |
Molecular structure data |
||
| real(kind=wp), | intent(in) | :: | trans(:,:) |
Lattice points |
||
| real(kind=wp), | intent(in) | :: | cutoff |
Real space cutoff |
||
| real(kind=wp), | intent(in) | :: | s9 |
Scaling for dispersion coefficients |
||
| real(kind=wp), | intent(in) | :: | rs9 |
Scaling for van-der-Waals radii in damping function |
||
| real(kind=wp), | intent(in) | :: | alp |
Exponent of zero damping function |
||
| real(kind=wp), | intent(in) | :: | rvdw(:,:) |
Van-der-Waals radii for all element pairs |
||
| real(kind=wp), | intent(in) | :: | c6(:,:) |
C6 coefficients for all atom pairs. |
||
| real(kind=wp), | intent(inout) | :: | energy(:,:) |
Dispersion energy |