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remove optional code

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This commit is contained in:
Axel Kohlmeyer
2022-12-13 16:14:29 -05:00
parent 630b770f80
commit b76e645182
2 changed files with 58 additions and 960 deletions
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945
src/MC/fix_sgcmc.cpp
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73
src/MC/fix_sgcmc.h
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@ -32,24 +32,6 @@ FixStyle(sgcmc,FixSemiGrandCanonicalMC);
#include "fix.h"
// Setting this to 1 enables support for the concentration-dependent EAM potential (pair_style eam/cd)
// in the Monte Carlo routine. Setting to 0 limits support to standard EAM only and removes all dependencies
// on the CD-EAM potential code.
#ifndef CDEAM_MC_SUPPORT
#define CDEAM_MC_SUPPORT 0
#endif
// Setting this to 1 enables support for Tersoff-like potentials (pair_style tersoff)
// in the Monte Carlo routine.
#ifndef TERSOFF_MC_SUPPORT
#define TERSOFF_MC_SUPPORT 0
#endif
// Setting this to 1 enables additional debugging/sanity checks (with a small performance penalty).
#ifndef SGCMC_DEBUG
#define SGCMC_DEBUG 0
#endif
#include <math.h>
#include <vector>
namespace LAMMPS_NS {
@ -104,24 +86,6 @@ class FixSemiGrandCanonicalMC : public Fix {
/// This routine is for the case of a standard EAM potential.
double computeEnergyChangeEAM(int flipAtom, int flipAtomNL, int oldSpecies, int newSpecies);
#if CDEAM_MC_SUPPORT
/// Calculates the change in energy that swapping the given atom would produce.
/// This routine is for the case of the concentration dependent CD-EAM potential.
double computeEnergyChangeCDEAM(int flipAtom, int flipAtomNL, int oldSpecies, int newSpecies);
#endif
#if TERSOFF_MC_SUPPORT
/// Calculates the change in energy that swapping the given atom would produce.
/// This routine is for the Tersoff potential.
double computeEnergyChangeTersoff(int flipAtom, int flipAtomNL, int oldSpecies, int newSpecies);
/// Computes the energy of the atom group around the flipped atom using the Tersoff potential.
double computeEnergyTersoff(int flipAtom);
/// Computes the energy of an atom using the Tersoff potential.
double computeAtomicEnergyTersoff(int i);
#endif
/// Calculates the change in energy that swapping the given atom would produce.
/// This routine is for the general case of an arbitrary potential and
/// IS VERY SLOW! It computes the total energies of the system for the unmodified state
@ -147,19 +111,6 @@ class FixSemiGrandCanonicalMC : public Fix {
/// Transfers the locally changed electron densities and atom types to the neighbors.
void communicateRhoAndTypes();
#if SGCMC_DEBUG
/// Allocate atom-based array.
void grow_arrays(int) override;
/// Copy values within local atom-based array.
void copy_arrays(int, int) override;
/// Initialize one atom's array values, called when atom is created.
void set_arrays(int) override;
/// Pack values in local atom-based array for exchange with another proc.
int pack_exchange(int, double *) override;
/// Unpack values in local atom-based array from exchange with another proc.
int unpack_exchange(int, double *) override;
#endif
private:
/// The number of MD steps between each MC cycle.
int nevery_mdsteps;
@ -237,20 +188,6 @@ class FixSemiGrandCanonicalMC : public Fix {
/// This is required to access the Rho arrays calculated by the potential class and its potential tables.
class PairEAM *pairEAM;
#if CDEAM_MC_SUPPORT
/// Pointer to the CD-EAM potential class.
/// This is required to access the RhoB arrays calculated by the potential class.
/// The pointer is NULL if only the standard EAM model is used in the simulation.
class PairEAMCD *pairCDEAM;
#endif
#if TERSOFF_MC_SUPPORT
/// Pointer to the Tersoff potential class.
/// This is required to access the parameters of the potential when computing the
/// change in energy.
class PairTersoff *pairTersoff;
#endif
/// This array contains a boolean value per atom (real and ghosts) that indicates whether
/// the electron density or another property at that site has been affected by one of the accepted MC swaps.
std::vector<bool> changedAtoms;
@ -272,14 +209,8 @@ class FixSemiGrandCanonicalMC : public Fix {
/// A compute used to compute the total potential energy of the system.
class Compute *compute_pe;
#if SGCMC_DEBUG
/// This per-atom array counts how often each atom is picked for a trial move.
/// This is only used for debugging purposes.
double *trialCounters;
#endif
};
} // namespace LAMMPS_NS
#endif // FIX_SEMIGRANDCANONICAL_MC_H
#endif // FIX_CLASS
#endif
#endif