tx258/lammps-gran-kokkos
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small programming style updates

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This commit is contained in:
Axel Kohlmeyer
2024-06-25 20:21:51 -04:00
parent baaa9dbedd
commit 8d280a73ac
1 changed files with 2 additions and 3 deletions
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5
src/ML-POD/eapod.cpp
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@ -35,7 +35,7 @@ using MathConst::MY_PI;
using MathSpecial::cube;
using MathSpecial::powint;
#define MAXLINE 1024
static constexpr int MAXLINE=1024;
// constructor
EAPOD::EAPOD(LAMMPS *_lmp, const std::string &pod_file, const std::string &coeff_file) :
@ -229,7 +229,6 @@ void EAPOD::read_pod_file(std::string pod_file)
P44 = utils::inumeric(FLERR,words[1],false,lmp);
}
}
// if (nrbf2 < nrbf3) error->all(FLERR,"number of three-body radial basis functions must be equal or less than number of two-body radial basis functions");
if (nrbf3 < nrbf4) error->all(FLERR,"number of four-body radial basis functions must be equal or less than number of three-body radial basis functions");
if (nrbf4 < nrbf33) error->all(FLERR,"number of five-body radial basis functions must be equal or less than number of four-body radial basis functions");
if (nrbf4 < nrbf34) error->all(FLERR,"number of six-body radial basis functions must be equal or less than number of four-body radial basis functions");
@ -642,7 +641,7 @@ int EAPOD::read_coeff_file(std::string coeff_file)
return ncoeffall;
}
//funcion to read the projection matrix from file.
// funcion to read the projection matrix from file.
int EAPOD::read_projection_matrix(std::string proj_file)
{
std::string projfilename = proj_file;