# | 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 ){ |
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+ | Added lines |
< | Changed lines |
> | Changed lines |