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make checking for tersoff parameters consistent across all implementations

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This commit is contained in:
Axel Kohlmeyer
2018-01-30 04:53:57 -05:00
parent 5e9d257ec2
commit 17d98d0915
6 changed files with 81 additions and 50 deletions
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18
src/MANYBODY/pair_tersoff.cpp
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@ -507,14 +507,20 @@ void PairTersoff::read_file(char *file)
params[nparams].powermint = int(params[nparams].powerm);
if (params[nparams].c < 0.0 || params[nparams].d < 0.0 ||
params[nparams].powern < 0.0 || params[nparams].beta < 0.0 ||
params[nparams].lam2 < 0.0 || params[nparams].bigb < 0.0 ||
params[nparams].bigr < 0.0 ||params[nparams].bigd < 0.0 ||
if (params[nparams].c < 0.0 ||
params[nparams].d < 0.0 ||
params[nparams].powern < 0.0 ||
params[nparams].beta < 0.0 ||
params[nparams].lam2 < 0.0 ||
params[nparams].bigb < 0.0 ||
params[nparams].bigr < 0.0 ||
params[nparams].bigd < 0.0 ||
params[nparams].bigd > params[nparams].bigr ||
params[nparams].lam1 < 0.0 || params[nparams].biga < 0.0 ||
params[nparams].lam1 < 0.0 ||
params[nparams].biga < 0.0 ||
params[nparams].powerm - params[nparams].powermint != 0.0 ||
(params[nparams].powermint != 3 && params[nparams].powermint != 1) ||
(params[nparams].powermint != 3 &&
params[nparams].powermint != 1) ||
params[nparams].gamma < 0.0)
error->all(FLERR,"Illegal Tersoff parameter");

24
src/MANYBODY/pair_tersoff_mod.cpp
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@ -162,19 +162,23 @@ void PairTersoffMOD::read_file(char *file)
params[nparams].c4 = atof(words[18]);
params[nparams].c5 = atof(words[19]);
// currently only allow m exponent of 1
// currently only allow m exponent of 1 or 3
params[nparams].powermint = int(params[nparams].powerm);
if (
params[nparams].lam3 < 0.0 || params[nparams].powern < 0.0 ||
params[nparams].beta < 0.0 || params[nparams].lam2 < 0.0 ||
params[nparams].bigb < 0.0 || params[nparams].bigr < 0.0 ||
params[nparams].bigd < 0.0 ||
params[nparams].bigd > params[nparams].bigr ||
params[nparams].lam3 < 0.0 || params[nparams].biga < 0.0 ||
params[nparams].powerm - params[nparams].powermint != 0.0 ||
(params[nparams].powermint != 3 && params[nparams].powermint != 1))
if (params[nparams].powern < 0.0 ||
params[nparams].beta < 0.0 ||
params[nparams].lam2 < 0.0 ||
params[nparams].bigb < 0.0 ||
params[nparams].bigr < 0.0 ||
params[nparams].bigd < 0.0 ||
params[nparams].bigd > params[nparams].bigr ||
params[nparams].lam1 < 0.0 ||
params[nparams].biga < 0.0 ||
params[nparams].powerm - params[nparams].powermint != 0.0 ||
(params[nparams].powermint != 3 &&
params[nparams].powermint != 1)
)
error->all(FLERR,"Illegal Tersoff parameter");
nparams++;

23
src/MANYBODY/pair_tersoff_mod_c.cpp
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@ -158,19 +158,24 @@ void PairTersoffMODC::read_file(char *file)
params[nparams].c5 = atof(words[19]);
params[nparams].c0 = atof(words[20]);
// currently only allow m exponent of 1
// currently only allow m exponent of 1 or 3
params[nparams].powermint = int(params[nparams].powerm);
if (
params[nparams].lam3 < 0.0 || params[nparams].powern < 0.0 ||
params[nparams].beta < 0.0 || params[nparams].lam2 < 0.0 ||
params[nparams].bigb < 0.0 || params[nparams].bigr < 0.0 ||
params[nparams].bigd < 0.0 ||
params[nparams].bigd > params[nparams].bigr ||
params[nparams].lam3 < 0.0 || params[nparams].biga < 0.0 ||
params[nparams].powerm - params[nparams].powermint != 0.0 ||
(params[nparams].powermint != 3 && params[nparams].powermint != 1))
params[nparams].powern < 0.0 ||
params[nparams].beta < 0.0 ||
params[nparams].lam2 < 0.0 ||
params[nparams].bigb < 0.0 ||
params[nparams].bigr < 0.0 ||
params[nparams].bigd < 0.0 ||
params[nparams].bigd > params[nparams].bigr ||
params[nparams].lam1 < 0.0 ||
params[nparams].biga < 0.0 ||
params[nparams].powerm - params[nparams].powermint != 0.0 ||
(params[nparams].powermint != 3 &&
params[nparams].powermint != 1)
)
error->all(FLERR,"Illegal Tersoff parameter");
nparams++;

24
src/MANYBODY/pair_tersoff_zbl.cpp
View File

@ -184,19 +184,25 @@ void PairTersoffZBL::read_file(char *file)
params[nparams].powermint = int(params[nparams].powerm);
if (
params[nparams].lam3 < 0.0 || params[nparams].c < 0.0 ||
params[nparams].d < 0.0 || params[nparams].powern < 0.0 ||
params[nparams].beta < 0.0 || params[nparams].lam2 < 0.0 ||
params[nparams].bigb < 0.0 || params[nparams].bigr < 0.0 ||
if (params[nparams].c < 0.0 ||
params[nparams].d < 0.0 ||
params[nparams].powern < 0.0 ||
params[nparams].beta < 0.0 ||
params[nparams].lam2 < 0.0 ||
params[nparams].bigb < 0.0 ||
params[nparams].bigr < 0.0 ||
params[nparams].bigd < 0.0 ||
params[nparams].bigd > params[nparams].bigr ||
params[nparams].lam3 < 0.0 || params[nparams].biga < 0.0 ||
params[nparams].lam1 < 0.0 ||
params[nparams].biga < 0.0 ||
params[nparams].powerm - params[nparams].powermint != 0.0 ||
(params[nparams].powermint != 3 && params[nparams].powermint != 1) ||
(params[nparams].powermint != 3 &&
params[nparams].powermint != 1) ||
params[nparams].gamma < 0.0 ||
params[nparams].Z_i < 1.0 || params[nparams].Z_j < 1.0 ||
params[nparams].ZBLcut < 0.0 || params[nparams].ZBLexpscale < 0.0)
params[nparams].Z_i < 1.0 ||
params[nparams].Z_j < 1.0 ||
params[nparams].ZBLcut < 0.0 ||
params[nparams].ZBLexpscale < 0.0)
error->all(FLERR,"Illegal Tersoff parameter");
nparams++;

20
src/USER-MISC/pair_tersoff_table.cpp
View File

@ -939,8 +939,10 @@ void PairTersoffTable::read_file(char *file)
params[nparams].beta = atof(words[10]);
params[nparams].lam2 = atof(words[11]);
params[nparams].bigb = atof(words[12]);
// current implementation is based on functional form
// of tersoff_2 as reported in the reference paper
double bigr = atof(words[13]);
double bigd = atof(words[14]);
params[nparams].cutoffR = bigr - bigd;
@ -948,15 +950,17 @@ void PairTersoffTable::read_file(char *file)
params[nparams].lam1 = atof(words[15]);
params[nparams].biga = atof(words[16]);
// currently only allow m exponent of 1 or 3
params[nparams].powermint = int(params[nparams].powerm);
if (params[nparams].c < 0.0 || params[nparams].d < 0.0 ||
params[nparams].powern < 0.0 || params[nparams].beta < 0.0 ||
params[nparams].lam2 < 0.0 || params[nparams].bigb < 0.0 ||
params[nparams].cutoffR < 0.0 ||params[nparams].cutoffS < 0.0 ||
if (params[nparams].c < 0.0 ||
params[nparams].d < 0.0 ||
params[nparams].powern < 0.0 ||
params[nparams].beta < 0.0 ||
params[nparams].lam2 < 0.0 ||
params[nparams].bigb < 0.0 ||
params[nparams].cutoffR < 0.0 ||
params[nparams].cutoffS < 0.0 ||
params[nparams].cutoffR > params[nparams].cutoffS ||
params[nparams].lam1 < 0.0 || params[nparams].biga < 0.0
params[nparams].lam1 < 0.0 ||
params[nparams].biga < 0.0
) error->all(FLERR,"Illegal Tersoff parameter");
// only tersoff_2 parametrization is implemented

22
src/USER-OMP/pair_tersoff_zbl_omp.cpp
View File

@ -205,18 +205,24 @@ void PairTersoffZBLOMP::read_file(char *file)
params[nparams].powermint = int(params[nparams].powerm);
if (
params[nparams].lam3 < 0.0 || params[nparams].c < 0.0 ||
params[nparams].d < 0.0 || params[nparams].powern < 0.0 ||
params[nparams].beta < 0.0 || params[nparams].lam2 < 0.0 ||
params[nparams].bigb < 0.0 || params[nparams].bigr < 0.0 ||
params[nparams].c < 0.0 ||
params[nparams].d < 0.0 ||
params[nparams].powern < 0.0 ||
params[nparams].beta < 0.0 ||
params[nparams].lam2 < 0.0 ||
params[nparams].bigb < 0.0 ||
params[nparams].bigr < 0.0 ||
params[nparams].bigd < 0.0 ||
params[nparams].bigd > params[nparams].bigr ||
params[nparams].lam3 < 0.0 || params[nparams].biga < 0.0 ||
params[nparams].biga < 0.0 ||
params[nparams].powerm - params[nparams].powermint != 0.0 ||
(params[nparams].powermint != 3 && params[nparams].powermint != 1) ||
(params[nparams].powermint != 3 &&
params[nparams].powermint != 1) ||
params[nparams].gamma < 0.0 ||
params[nparams].Z_i < 1.0 || params[nparams].Z_j < 1.0 ||
params[nparams].ZBLcut < 0.0 || params[nparams].ZBLexpscale < 0.0)
params[nparams].Z_i < 1.0 ||
params[nparams].Z_j < 1.0 ||
params[nparams].ZBLcut < 0.0 ||
params[nparams].ZBLexpscale < 0.0)
error->all(FLERR,"Illegal Tersoff parameter");
nparams++;