Commit db43aadf authored by Aidan Thompson's avatar Aidan Thompson
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Got compute working for quadratic model

parent cae9788d
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+1 −1
Original line number Diff line number Diff line
@@ -84,7 +84,7 @@ thermo 100

thermo_style	custom &
		pe            pxy            c_bsum2[20]   c_vbsum[220]    v_db_2_100 &
		c_snap[1][43] c_snap[13][43] c_snap[1][42] c_snap[12][42] c_snap[6][37] 
		c_snap[1][43] c_snap[13][43] c_snap[1][42] c_snap[12][42] c_snap[6][42] 
thermo_modify 	norm no

# dump 		mydump_db all custom 1000 dump_db id c_db[*]
+3 −1
Original line number Diff line number Diff line
@@ -143,7 +143,9 @@ void MLIAPModelQuadratic::param_gradient(int *map, NeighList* list,

    i = list->ilist[ii];
    const int itype = type[i];
    const int ielem = map[itype];
    // element map not yet implemented
    // const int ielem = map[itype];
    const int ielem = itype-1;
    const int elemoffset = nparams*ielem;

    // linear contributions