| 140 |
|
public :: do_SC_pair |
| 141 |
|
public :: newSCtype |
| 142 |
|
public :: calc_SC_prepair_rho |
| 143 |
+ |
public :: calc_SC_preforce_Frho |
| 144 |
|
public :: clean_SC |
| 145 |
|
public :: destroySCtypes |
| 146 |
|
public :: getSCCut |
| 431 |
|
|
| 432 |
|
|
| 433 |
|
!! Calculates rho_r |
| 434 |
< |
subroutine calc_sc_prepair_rho(atom1,atom2,d,r,rijsq) |
| 434 |
> |
subroutine calc_sc_prepair_rho(atom1,atom2,d,r,rijsq, rcut) |
| 435 |
|
integer :: atom1,atom2 |
| 436 |
|
real(kind = dp), dimension(3) :: d |
| 437 |
|
real(kind = dp), intent(inout) :: r |
| 438 |
< |
real(kind = dp), intent(inout) :: rijsq |
| 438 |
> |
real(kind = dp), intent(inout) :: rijsq, rcut |
| 439 |
|
! value of electron density rho do to atom i at atom j |
| 440 |
|
real(kind = dp) :: rho_i_at_j |
| 441 |
|
! value of electron density rho do to atom j at atom i |
| 550 |
|
|
| 551 |
|
|
| 552 |
|
!! Does Sutton-Chen pairwise Force calculation. |
| 553 |
< |
subroutine do_sc_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
| 553 |
> |
subroutine do_sc_pair(atom1, atom2, d, rij, r2, rcut, sw, vpair, fpair, & |
| 554 |
|
pot, f, do_pot) |
| 555 |
|
!Arguments |
| 556 |
|
integer, intent(in) :: atom1, atom2 |
| 557 |
< |
real( kind = dp ), intent(in) :: rij, r2 |
| 557 |
> |
real( kind = dp ), intent(in) :: rij, r2, rcut |
| 558 |
|
real( kind = dp ) :: pot, sw, vpair |
| 559 |
|
real( kind = dp ), dimension(3,nLocal) :: f |
| 560 |
|
real( kind = dp ), intent(in), dimension(3) :: d |
