ICODE-ADC/lammps
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Minor changes to conform with coding standards

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This commit is contained in:
Andreas Singraber
2021-04-04 22:48:25 +02:00
parent 8e4a2e4c7b
commit f0e3786ded
1 changed files with 12 additions and 22 deletions
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34
src/USER-HDNNP/pair_hdnnp.cpp
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@ -19,7 +19,7 @@
------------------------------------------------------------------------- */
#include "pair_hdnnp.h"
#include <mpi.h>
#include "atom.h"
#include "citeme.h"
#include "comm.h"
@ -29,7 +29,7 @@
#include "neigh_list.h"
#include "neigh_request.h"
#include "update.h"
#include "utils.h"
#include "InterfaceLammps.h" // n2p2 interface header
using namespace LAMMPS_NS;
@ -54,6 +54,13 @@ PairHDNNP::PairHDNNP(LAMMPS *lmp) : Pair(lmp)
{
if (lmp->citeme) lmp->citeme->add(cite_user_hdnnp_package);
single_enable = 0; // 1 if single() routine exists
restartinfo = 0; // 1 if pair style writes restart info
one_coeff = 1; // 1 if allows only one coeff * * call
manybody_flag = 1; // 1 if a manybody potential
unit_convert_flag = 0; // TODO: Check possible values. value != 0 indicates support for unit conversion.
reinitflag = 0; // 1 if compatible with fix adapt and alike
interface = new nnp::InterfaceLammps();
}
@ -68,8 +75,7 @@ PairHDNNP::~PairHDNNP()
void PairHDNNP::compute(int eflag, int vflag)
{
if(eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = eflag_global = eflag_atom = 0;
ev_init(eflag,vflag);
// Set number of local atoms and add element.
interface->setLocalAtoms(atom->nlocal,atom->type);
@ -111,35 +117,19 @@ void PairHDNNP::compute(int eflag, int vflag)
void PairHDNNP::settings(int narg, char **arg)
{
single_enable = 0; // 1 if single() routine exists
single_hessian_enable = 0; // 1 if single_hessian() routine exists
restartinfo = 0; // 1 if pair style writes restart info
respa_enable = 0; // 1 if inner/middle/outer rRESPA routines
one_coeff = 1; // 1 if allows only one coeff * * call
manybody_flag = 1; // 1 if a manybody potential
unit_convert_flag = 0; // value != 0 indicates support for unit conversion.
no_virial_fdotr_compute = 0; // 1 if does not invoke virial_fdotr_compute()
writedata = 0; // 1 if writes coeffs to data file
ghostneigh = 0; // 1 if pair style needs neighbors of ghosts
reinitflag = 0; // 1 if compatible with fix adapt and alike
int iarg = 0;
if (narg == 0) error->all(FLERR,"Illegal pair_style command");
// default settings
int len = strlen("hdnnp/") + 1;
directory = new char[len];
strcpy(directory,"hdnnp/");
directory = utils::strdup("hdnnp/");
showew = true;
showewsum = 0;
maxew = 0;
resetew = false;
cflength = 1.0;
cfenergy = 1.0;
len = strlen("") + 1;
emap = new char[len];
strcpy(emap,"");
emap = utils::strdup("");
numExtrapolationWarningsTotal = 0;
numExtrapolationWarningsSummary = 0;