ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

label electron spin with "espin" instead of "spin" but be backward compatible

Browse Source
This commit is contained in:
Axel Kohlmeyer
2022-08-30 06:12:28 -04:00
parent bfb15c6cc6
commit 2c0eb10d62
6 changed files with 36 additions and 27 deletions
Download Patch File Download Diff File Expand all files Collapse all files

8
src/atom.cpp
View File

@ -480,7 +480,7 @@ void Atom::peratom_create()
// EFF package
add_peratom("spin",&spin,INT,0);
add_peratom("espin",&spin,INT,0);
add_peratom("eradius",&eradius,DOUBLE,0);
add_peratom("ervel",&ervel,DOUBLE,0);
add_peratom("erforce",&erforce,DOUBLE,0,1); // set per-thread flag
@ -2706,7 +2706,8 @@ void *Atom::extract(const char *name)
// EFF and AWPMD packages
if (strcmp(name,"spin") == 0) return (void *) spin;
if (strcmp(name,"espin") == 0) return (void *) spin;
if (strcmp(name,"spin") == 0) return (void *) spin; // backward compatibility
if (strcmp(name,"eradius") == 0) return (void *) eradius;
if (strcmp(name,"ervel") == 0) return (void *) ervel;
if (strcmp(name,"erforce") == 0) return (void *) erforce;
@ -2830,7 +2831,8 @@ int Atom::extract_datatype(const char *name)
if (strcmp(name,"s0") == 0) return LAMMPS_DOUBLE;
if (strcmp(name,"x0") == 0) return LAMMPS_DOUBLE_2D;
if (strcmp(name,"spin") == 0) return LAMMPS_INT;
if (strcmp(name,"espin") == 0) return LAMMPS_INT;
if (strcmp(name,"spin") == 0) return LAMMPS_INT; // backwards compatibility
if (strcmp(name,"eradius") == 0) return LAMMPS_DOUBLE;
if (strcmp(name,"ervel") == 0) return LAMMPS_DOUBLE;
if (strcmp(name,"erforce") == 0) return LAMMPS_DOUBLE;