| # | Line 1 | Line 1 | |
|---|---|---|
| 1 | < | #include <cstdlib> |
| 2 | < | #include <cstdio> |
| 3 | < | #include <cstring> |
| 1 | > | #include <stdlib.h> |
| 2 | > | #include <stdio.h> |
| 3 | > | #include <string.h> |
| 4 | ||
| 5 | #include <iostream> | |
| 6 | using namespace std; | |
| # | Line 272 | Line 272 | void EAM_FF::calcRcut( void ){ | |
| 272 | MPI_Allreduce( &tempEamRcut, &eamRcut, 1, MPI_DOUBLE, MPI_MAX, | |
| 273 | MPI_COMM_WORLD); | |
| 274 | #endif //is_mpi | |
| 275 | < | entry_plug->setRcut(eamRcut); |
| 275 | > | entry_plug->setDefaultRcut(eamRcut); |
| 276 | } | |
| 277 | ||
| 278 | ||
| # | Line 449 | Line 449 | void EAM_FF::readParams( void ){ | |
| 449 | int isDipole = 0; | |
| 450 | int isSSD = 0; | |
| 451 | int isGB = 0; | |
| 452 | < | int isEAM= 1; |
| 452 | > | int isEAM = 1; |
| 453 | > | int isCharge = 0; |
| 454 | double dipole = 0.0; | |
| 455 | + | double charge = 0.0; |
| 456 | double eamSigma = 0.0; | |
| 457 | double eamEpslon = 0.0; | |
| 458 | ||
| # | Line 465 | Line 467 | void EAM_FF::readParams( void ){ | |
| 467 | &isDipole, | |
| 468 | &isGB, | |
| 469 | &isEAM, | |
| 470 | + | &isCharge, |
| 471 | &eamEpslon, | |
| 472 | &eamSigma, | |
| 473 | + | &charge, |
| 474 | &dipole, | |
| 475 | &isError ); | |
| 476 | if( isError ){ | |
| – | Removed lines |
| + | Added lines |
| < | Changed lines |
| > | Changed lines |