| # | Line 140 | Line 140 | module suttonchen | |
|---|---|---|
| 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 | |
| # | Line 524 | Line 525 | contains | |
| 525 | pot = pot + u | |
| 526 | enddo | |
| 527 | ||
| 528 | < | #ifdef IS_MPI |
| 528 | > | #ifdef IS_MPI |
| 529 | !! communicate f(rho) and derivatives back into row and column arrays | |
| 530 | call gather(frho,frho_row,plan_atom_row, sc_err) | |
| 531 | if (sc_err /= 0) then | |
| – | Removed lines |
| + | Added lines |
| < | Changed lines |
| > | Changed lines |