Contract the derivative of the coordination number with the derivative of the energy with respect to the coordination number.
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(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) | :: | rcov(:) |
Covalent radius |
||
| real(kind=wp), | intent(in) | :: | dEdcn(:) |
Derivative of expression with respect to the coordination number |
||
| real(kind=wp), | intent(inout) | :: | gradient(:,:) |
Derivative of the CN with respect to the Cartesian coordinates |
||
| real(kind=wp), | intent(inout) | :: | sigma(:,:) |
Derivative of the CN with respect to strain deformations |
||
| type(work_partition), | intent(in), | optional | :: | partition |
Work partition of the pair loop, absent selects the complete work |
Add the second derivative of the exponential coordination number contracted with the derivative of the energy w.r.t. the coordination number.
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(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) | :: | rcov(:) |
Covalent radius |
||
| real(kind=wp), | intent(in) | :: | dEdcn(:) |
Derivative of expression with respect to the coordination number |
||
| real(kind=wp), | intent(inout) | :: | hessian(:,:) |
Second derivative of the energy w.r.t. the Cartesian coordinates |
Wrapper for geometric fractional coordination number with standard exponential counting function.
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(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) | :: | rcov(:) |
Covalent radius |
||
| real(kind=wp), | intent(out) | :: | cn(:) |
Error function coordination number. |
||
| real(kind=wp), | intent(out), | optional | :: | dcndr(:,:,:) |
Derivative of the CN with respect to the Cartesian coordinates. |
|
| real(kind=wp), | intent(out), | optional | :: | dcndL(:,:,:) |
Derivative of the CN with respect to strain deformations. |
Geometric fractional coordination number with a partitioned pair loop.
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(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) | :: | rcov(:) |
Covalent radius |
||
| real(kind=wp), | intent(out) | :: | cn(:) |
Error function coordination number. |
||
| type(work_partition), | intent(in), | optional | :: | partition |
Work partition of the pair loop, absent selects the complete work |