diff --git a/doc/src/compute_property_atom.rst b/doc/src/compute_property_atom.rst index 34ff62944a..2e9619062e 100644 --- a/doc/src/compute_property_atom.rst +++ b/doc/src/compute_property_atom.rst @@ -31,7 +31,7 @@ Syntax corner2x, corner2y, corner2z, corner3x, corner3y, corner3z, i_name, d_name, i2_name[I], d2_name[I], - vfrac, s0, spin, eradius, ervel, erforce, + vfrac, s0, espin, eradius, ervel, erforce, rho, drho, e, de, cv, buckling, .. parsed-literal:: @@ -76,7 +76,7 @@ Syntax .. parsed-literal:: EFF and AWPMD package per-atom properties: - spin = electron spin + espin = electron spin eradius = electron radius ervel = electron radial velocity erforce = electron radial force @@ -167,6 +167,10 @@ triangular particles and define the corner points of each triangle. In addition, the various per-atom quantities listed above for specific packages are only accessible by this command. +.. versionchanged:: TBD + + The *espin* property was previously called *spin*. + Output info """"""""""" diff --git a/doc/src/read_data.rst b/doc/src/read_data.rst index 853d86785e..bcde47e970 100644 --- a/doc/src/read_data.rst +++ b/doc/src/read_data.rst @@ -631,7 +631,7 @@ of analysis. * - edpd - atom-ID atom-type edpd_temp edpd_cv x y z * - electron - - atom-ID atom-type q spin eradius x y z + - atom-ID atom-type q espin eradius x y z * - ellipsoid - atom-ID atom-type ellipsoidflag density x y z * - full @@ -663,7 +663,7 @@ of analysis. * - tri - atom-ID molecule-ID atom-type triangleflag density x y z * - wavepacket - - atom-ID atom-type charge spin eradius etag cs_re cs_im x y z + - atom-ID atom-type charge espin eradius etag cs_re cs_im x y z * - hybrid - atom-ID atom-type x y z sub-style1 sub-style2 ... @@ -680,11 +680,12 @@ The per-atom values have these meanings and units, listed alphabetically: * cv = heat capacity (need units) for SPH particles * density = density of particle (mass/distance\^3 or mass/distance\^2 or mass/distance units, depending on dimensionality of particle) * diameter = diameter of spherical atom (distance units) -* esph = energy (need units) for SPH particles * edpd_temp = temperature for eDPD particles (temperature units) * edpd_cv = volumetric heat capacity for eDPD particles (energy/temperature/volume units) * ellipsoidflag = 1 for ellipsoidal particles, 0 for point particles * eradius = electron radius (or fixed-core radius) +* esph = energy (need units) for SPH particles +* espin = electron spin (+1/-1), 0 = nuclei, 2 = fixed-core, 3 = pseudo-cores (i.e. ECP) * etag = integer ID of electron that each wave packet belongs to * kradius = kernel radius for SMD particles (distance units) * lineflag = 1 for line segment particles, 0 for point or spherical particles @@ -695,7 +696,6 @@ The per-atom values have these meanings and units, listed alphabetically: * mux,muy,muz = components of dipole moment of atom (dipole units) * q = charge on atom (charge units) * rho = density (need units) for SPH particles -* spin = electron spin (+1/-1), 0 = nuclei, 2 = fixed-core, 3 = pseudo-cores (i.e. ECP) * sp = magnitude of magnetic spin of atom (Bohr magnetons) * spx,spy,spz = components of magnetic spin of atom (unit vector) * template-atom = which atom within a template molecule the atom is diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 8b3689c367..106fdf44ea 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -974,6 +974,7 @@ Eshelby eskm Espanol esph +espin estretch esu esub diff --git a/src/AWPMD/atom_vec_wavepacket.cpp b/src/AWPMD/atom_vec_wavepacket.cpp index 59a503571e..b4950e2ef0 100644 --- a/src/AWPMD/atom_vec_wavepacket.cpp +++ b/src/AWPMD/atom_vec_wavepacket.cpp @@ -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; diff --git a/src/EFF/atom_vec_electron.cpp b/src/EFF/atom_vec_electron.cpp index 5d600b5037..e456c1916c 100644 --- a/src/EFF/atom_vec_electron.cpp +++ b/src/EFF/atom_vec_electron.cpp @@ -53,17 +53,17 @@ AtomVecElectron::AtomVecElectron(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_copy = {"q", "spin", "eradius", "ervel"}; + fields_grow = {"q", "espin", "eradius", "ervel", "erforce"}; + fields_copy = {"q", "espin", "eradius", "ervel"}; fields_comm = {"eradius"}; fields_comm_vel = {"eradius"}; fields_reverse = {"erforce"}; - fields_border = {"q", "spin", "eradius"}; - fields_border_vel = {"q", "spin", "eradius"}; - fields_exchange = {"q", "spin", "eradius", "ervel"}; - fields_restart = {"q", "spin", "eradius", "ervel"}; - fields_create = {"q", "spin", "eradius", "ervel"}; - fields_data_atom = {"id", "type", "q", "spin", "eradius", "x"}; + fields_border = {"q", "espin", "eradius"}; + fields_border_vel = {"q", "espin", "eradius"}; + fields_exchange = {"q", "espin", "eradius", "ervel"}; + fields_restart = {"q", "espin", "eradius", "ervel"}; + fields_create = {"q", "espin", "eradius", "ervel"}; + fields_data_atom = {"id", "type", "q", "espin", "eradius", "x"}; fields_data_vel = {"id", "v", "ervel"}; setup_fields(); @@ -119,7 +119,8 @@ void AtomVecElectron::data_atom_post(int ilocal) int AtomVecElectron::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; diff --git a/src/atom.cpp b/src/atom.cpp index 66552c5508..500dc4ff1d 100644 --- a/src/atom.cpp +++ b/src/atom.cpp @@ -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;