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

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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
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19
src/AWPMD/atom_vec_wavepacket.cpp
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@ -39,18 +39,18 @@ AtomVecWavepacket::AtomVecWavepacket(LAMMPS *lmp) : AtomVec(lmp)
// order of fields in a string does not matter
// except: fields_data_atom & fields_data_vel must match data file
fields_grow = {"q", "spin", "eradius", "ervel", "erforce",
fields_grow = {"q", "espin", "eradius", "ervel", "erforce",
"cs", "csforce", "vforce", "ervelforce", "etag"};
fields_copy = {"q", "spin", "eradius", "ervel", "cs", "etag"};
fields_copy = {"q", "espin", "eradius", "ervel", "cs", "etag"};
fields_comm = {"eradius"};
fields_comm_vel = {"eradius", "ervel", "cs"};
fields_reverse = {"erforce", "ervelforce", "vforce", "csforce"};
fields_border = {"q", "spin", "eradius", "etag"};
fields_border_vel = {"q", "spin", "eradius", "etag", "ervel", "cs"};
fields_exchange = {"q", "spin", "eradius", "ervel", "etag", "cs"};
fields_restart = {"q", "spin", "eradius", "ervel", "etag", "cs"};
fields_create = {"q", "spin", "eradius", "ervel", "etag", "cs"};
fields_data_atom = {"id", "type", "q", "spin", "eradius", "etag", "cs", "x"};
fields_border = {"q", "espin", "eradius", "etag"};
fields_border_vel = {"q", "espin", "eradius", "etag", "ervel", "cs"};
fields_exchange = {"q", "espin", "eradius", "ervel", "etag", "cs"};
fields_restart = {"q", "espin", "eradius", "ervel", "etag", "cs"};
fields_create = {"q", "espin", "eradius", "ervel", "etag", "cs"};
fields_data_atom = {"id", "type", "q", "espin", "eradius", "etag", "cs", "x"};
fields_data_vel = {"id", "v", "ervel"};
setup_fields();
@ -107,7 +107,8 @@ void AtomVecWavepacket::data_atom_post(int ilocal)
int AtomVecWavepacket::property_atom(const std::string &name)
{
if (name == "spin") return 0;
if (name == "espin") return 0;
if (name == "spin") return 0; // backward compatibility
if (name == "eradius") return 1;
if (name == "ervel") return 2;
if (name == "erforce") return 3;