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port MEAM changes for sc lattice to KOKKOS

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This commit is contained in:
Axel Kohlmeyer
2022-08-18 23:05:11 -04:00
parent 9e0e0ce310
commit 9b039ce00c
2 changed files with 12 additions and 3 deletions
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13
src/KOKKOS/meam_funcs_kokkos.h
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@ -17,7 +17,9 @@
------------------------------------------------------------------------- */
#include "math_special_kokkos.h"
#include <cmath>
#include "meam_kokkos.h"
using namespace MathSpecialKokkos;
@ -210,6 +212,7 @@ void MEAMKokkos<DeviceType>::get_shpfcn(const lattice_t latt, const double sthe,
case BCC:
case B1:
case B2:
case SC:
s[0] = 0.0;
s[1] = 0.0;
s[2] = 0.0;
@ -226,6 +229,11 @@ void MEAMKokkos<DeviceType>::get_shpfcn(const lattice_t latt, const double sthe,
s[1] = 0.0;
s[2] = 32.0 / 9.0;
break;
case BQZ:
s[0] = 0.21;
s[1] = 2.27;
s[2] = 0.567-0.21*0.6;
break;
case DIM:
s[0] = 1.0;
s[1] = 2.0 / 3.0;
@ -266,10 +274,13 @@ int MEAMKokkos<DeviceType>::get_Zij(const lattice_t latt) const
return 12;
case DIA:
case DIA3:
case BQZ: // Si part has diamond structure
case CH4: // C part has diamond structure
return 4;
case DIM:
return 1;
case B1:
case SC:
return 6;
case C11:
return 10;
@ -277,8 +288,6 @@ int MEAMKokkos<DeviceType>::get_Zij(const lattice_t latt) const
return 12;
case B2:
return 8;
case CH4: // DYNAMO currently implemented this way while it needs two Z values, 4 and 1
return 4;
case LIN:
case ZIG:
case TRI:

2
src/MEAM/meam_funcs.cpp
View File

@ -275,7 +275,7 @@ MEAM::get_Zij(const lattice_t latt)
case DIM:
return 1;
case B1:
case SC:
case SC:
return 6;
case C11:
return 10;