ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

replace tabs and remove trailing whitespace in lib folder with updated script

Browse Source
This commit is contained in:
Axel Kohlmeyer
2021-08-22 20:45:24 -04:00
parent 30821b37e5
commit 92b5b159e5
311 changed files with 9176 additions and 9176 deletions
Download Patch File Download Diff File Expand all files Collapse all files

54
lib/atc/CbEam.h
View File

@ -11,75 +11,75 @@ namespace ATC
{
/**
* @class CbEam
* @brief Class for computing Cauchy-Born quantities for an Embeded-Atom Method material
* (A factor of one-half is already included to split the
* @class CbEam
* @brief Class for computing Cauchy-Born quantities for an Embeded-Atom Method material
* (A factor of one-half is already included to split the
* bond energy between atoms)
*/
class CbEam : public CbPotential
{
public:
//! Constructor
CbEam(void) : CbPotential(Interactions(PAIRWISE,EAM)) {
//! Constructor
CbEam(void) : CbPotential(Interactions(PAIRWISE,EAM)) {
// get pointer to lammps' pair_eam object
lammps_eam = ATC::LammpsInterface::instance()->pair_eam();
nrho = &lammps_eam->nrho;
nr = &lammps_eam->nr;
nfrho = &lammps_eam->nfrho;
nrhor = &lammps_eam->nrhor;
nz2r = &lammps_eam->nz2r;
lammps_eam = ATC::LammpsInterface::instance()->pair_eam();
nrho = &lammps_eam->nrho;
nr = &lammps_eam->nr;
nfrho = &lammps_eam->nfrho;
nrhor = &lammps_eam->nrhor;
nz2r = &lammps_eam->nz2r;
type2frho = lammps_eam->type2frho;
type2rhor = lammps_eam->type2rhor;
type2z2r = lammps_eam->type2z2r;
dr = &lammps_eam->dr;
rdr = &lammps_eam->rdr;
drho = &lammps_eam->drho;
rdrho = &lammps_eam->rdrho;
dr = &lammps_eam->dr;
rdr = &lammps_eam->rdr;
drho = &lammps_eam->drho;
rdrho = &lammps_eam->rdrho;
rhor_spline = &lammps_eam->rhor_spline;
frho_spline = &lammps_eam->frho_spline;
z2r_spline = &lammps_eam->z2r_spline;
cutmax = &lammps_eam->cutmax;
}
//! Returns the cutoff readius of the EAM potential functions rho and z2r.
double cutoff_radius() const { return *cutmax; }
//! Returns the EAM pair energy
double phi(const double &r) const
//! Returns the EAM pair energy
double phi(const double &r) const
{
double p = r*(*rdr) + 1.0;
int m = static_cast<int> (p);
m = MIN(m,(*nr)-1);
p -= m;
p = MIN(p,1.0);
// for now, assume itype = jtype = 1
// for now, assume itype = jtype = 1
double *coeff = (*z2r_spline)[type2z2r[1][1]][m];
double z2 = ((coeff[3]*p + coeff[4])*p + coeff[5])*p + coeff[6];
return z2/r;
}
//! Returns the first derivative of the pair energy.
double phi_r(const double &r) const
double phi_r(const double &r) const
{
double p = r*(*rdr) + 1.0;
int m = static_cast<int> (p);
m = MIN(m,(*nr)-1);
p -= m;
p = MIN(p,1.0);
// for now, assume itype = jtype = 1
// for now, assume itype = jtype = 1
double *coeff = (*z2r_spline)[type2z2r[1][1]][m];
double z2 = ((coeff[3]*p + coeff[4])*p + coeff[5])*p + coeff[6];
double z2p = (coeff[0]*p + coeff[1])*p + coeff[2];
return (1.0/r)*(z2p-z2/r);
}
//! Returns the second derivative of the pair energy.
double phi_rr(const double &r) const
double phi_rr(const double &r) const
{
double p = r*(*rdr) + 1.0;
int m = static_cast<int> (p);
m = MIN(m,(*nr)-1);
p -= m;
p = MIN(p,1.0);
// for now, assume itype = jtype = 1
// for now, assume itype = jtype = 1
double *coeff = (*z2r_spline)[type2z2r[1][1]][m];
double z2 = ((coeff[3]*p + coeff[4])*p + coeff[5])*p + coeff[6];
double z2p = (coeff[0]*p + coeff[1])*p + coeff[2];
@ -94,7 +94,7 @@ namespace ATC
m = MIN(m,(*nr)-1);
p -= m;
p = MIN(p,1.0);
// for now, assume itype = jtype = 1
// for now, assume itype = jtype = 1
double *coeff = (*z2r_spline)[type2z2r[1][1]][m];
double z2 = ((coeff[3]*p + coeff[4])*p + coeff[5])*p + coeff[6];
double z2p = (coeff[0]*p + coeff[1])*p + coeff[2];
@ -102,7 +102,7 @@ namespace ATC
double z2ppp = (*rdr)*(*rdr)*2.0*coeff[0];
return (1.0/r)*(z2ppp-3.0*z2pp/r+6.0*z2p/(r*r)-6.0*z2/(r*r*r));
}
//! Returns the EAM atomic charge density.
//! Returns the EAM atomic charge density.
double rho(const double &r) const
{
double p = r*(*rdr) + 1.0;
@ -150,7 +150,7 @@ namespace ATC
double *coeff = (*rhor_spline)[type2rhor[1][1]][m];
return ((*rdr)*(*rdr)*2.0*coeff[0]);
}
//! Returns the EAM embedding energy.
//! Returns the EAM embedding energy.
double F(const double &p) const
{
double q = p*(*rdrho) + 1.0;
@ -202,7 +202,7 @@ namespace ATC
int *type2frho,**type2rhor,**type2z2r;
double *cutmax;
double *dr,*rdr,*drho,*rdrho;
double ****rhor_spline,****frho_spline,****z2r_spline;
double ****rhor_spline,****frho_spline,****z2r_spline;
LAMMPS_NS::PairEAM* lammps_eam;
};
}