|
tblite
Light-weight tight-binding framework
|
Evaluation of the diatomic scaled overlap. More...
Functions/Subroutines | |
| pure subroutine, public | tblite_integral_diat_trafo::diat_trafo (block_overlap, vec, ksig, kpi, kdel, maxlj, maxli) |
| Transformation to the diatomic frame and back: | |
| pure subroutine, public | tblite_integral_diat_trafo::diat_trafo_grad (block_overlap, block_doverlap, vec, ksig, kpi, kdel, maxlj, maxli) |
| Gradient of the diatomic frame scaled overlap transformation: | |
Evaluation of the diatomic scaled overlap.
| pure subroutine, public tblite_integral_diat_trafo::diat_trafo | ( | real(wp), dimension(:,:), intent(inout) | block_overlap, |
| real(wp), dimension(3), intent(in) | vec, | ||
| real(wp), intent(in) | ksig, | ||
| real(wp), intent(in) | kpi, | ||
| real(wp), intent(in) | kdel, | ||
| integer, intent(in) | maxlj, | ||
| integer, intent(in) | maxli ) |
Transformation to the diatomic frame and back:
| [in,out] | block_overlap | Diatomic block of CGTOs to be transformed (+ scaled) |
| [in] | vec | Transformation vector for the diatomic frame (i.e. vector between the two centers) |
| [in] | ksig | Scaling parameters for different bonding contributions |
| [in] | kpi | Scaling parameters for different bonding contributions |
| [in] | kdel | Scaling parameters for different bonding contributions |
| [in] | maxlj | Highest angular momentum of atom j (first index) |
| [in] | maxli | Highest angular momentum of atom i (second index) |
| pure subroutine, public tblite_integral_diat_trafo::diat_trafo_grad | ( | real(wp), dimension(:,:), intent(inout) | block_overlap, |
| real(wp), dimension(:,:,:), intent(inout) | block_doverlap, | ||
| real(wp), dimension(3), intent(in) | vec, | ||
| real(wp), intent(in) | ksig, | ||
| real(wp), intent(in) | kpi, | ||
| real(wp), intent(in) | kdel, | ||
| integer, intent(in) | maxlj, | ||
| integer, intent(in) | maxli ) |
Gradient of the diatomic frame scaled overlap transformation:
| [in,out] | block_overlap | Diatomic block of CGTO overlap to be transformed (+ scaled) |
| [in,out] | block_doverlap | Derivative of diatomic block of CGTO overlap to be transformed (+ scaled) |
| [in] | vec | Transformation vector for the diatomic frame (i.e. vector between the two centers) |
| [in] | ksig | Scaling parameters for different bonding contributions |
| [in] | kpi | Scaling parameters for different bonding contributions |
| [in] | kdel | Scaling parameters for different bonding contributions |
| [in] | maxlj | Highest angular momentum of atom j (first index) |
| [in] | maxli | Highest angular momentum of atom i (second index) |
1.10.0