107 lines
3.3 KiB
C++
107 lines
3.3 KiB
C++
// clang-format off
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/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, Sandia National Laboratories
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LAMMPS development team: developers@lammps.org
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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/* ----------------------------------------------------------------------
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Contributing author: Sebastian Hütter (OvGU)
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------------------------------------------------------------------------- */
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#include "meam.h"
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#include "memory.h"
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using namespace LAMMPS_NS;
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/* ---------------------------------------------------------------------- */
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MEAM::MEAM(Memory* mem)
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: memory(mem)
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{
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phir = phirar = phirar1 = phirar2 = phirar3 = phirar4 = phirar5 = phirar6 = nullptr;
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nmax = 0;
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rho = rho0 = rho1 = rho2 = rho3 = frhop = nullptr;
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gamma = dgamma1 = dgamma2 = dgamma3 = arho2b = nullptr;
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arho1 = arho2 = arho3 = arho3b = t_ave = tsq_ave = nullptr;
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// msmeam arrays
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msmeamflag = 0;
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arho2mb = nullptr;
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arho1m = arho2m = arho3m = arho3mb = nullptr;
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maxneigh = 0;
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scrfcn = dscrfcn = fcpair = nullptr;
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copymode = 0;
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neltypes = 0;
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for (int i = 0; i < maxelt; i++) {
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A_meam[i] = rho0_meam[i] = beta0_meam[i] =
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beta1_meam[i]= beta2_meam[i] = beta3_meam[i] =
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t0_meam[i] = t1_meam[i] = t2_meam[i] = t3_meam[i] =
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rho_ref_meam[i] = ibar_meam[i] = ielt_meam[i] =
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t1m_meam[i] = t2m_meam[i] = t3m_meam[i] =
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beta1m_meam[i] = beta2m_meam[i] = beta3m_meam[i] = 0.0;
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for (int j = 0; j < maxelt; j++) {
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lattce_meam[i][j] = FCC;
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Ec_meam[i][j] = re_meam[i][j] = alpha_meam[i][j] = delta_meam[i][j] = ebound_meam[i][j] = attrac_meam[i][j] = repuls_meam[i][j] = 0.0;
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nn2_meam[i][j] = zbl_meam[i][j] = eltind[i][j] = 0;
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}
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}
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}
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MEAM::~MEAM()
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{
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if (copymode) return;
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memory->destroy(this->phirar6);
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memory->destroy(this->phirar5);
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memory->destroy(this->phirar4);
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memory->destroy(this->phirar3);
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memory->destroy(this->phirar2);
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memory->destroy(this->phirar1);
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memory->destroy(this->phirar);
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memory->destroy(this->phir);
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memory->destroy(this->rho);
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memory->destroy(this->rho0);
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memory->destroy(this->rho1);
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memory->destroy(this->rho2);
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memory->destroy(this->rho3);
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memory->destroy(this->frhop);
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memory->destroy(this->gamma);
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memory->destroy(this->dgamma1);
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memory->destroy(this->dgamma2);
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memory->destroy(this->dgamma3);
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memory->destroy(this->arho2b);
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memory->destroy(this->arho1);
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memory->destroy(this->arho2);
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memory->destroy(this->arho3);
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memory->destroy(this->arho3b);
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memory->destroy(this->t_ave);
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memory->destroy(this->tsq_ave);
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memory->destroy(this->scrfcn);
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memory->destroy(this->dscrfcn);
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memory->destroy(this->fcpair);
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// msmeam
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if (this->msmeamflag){
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memory->destroy(this->arho1m);
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memory->destroy(this->arho2m);
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memory->destroy(this->arho3m);
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memory->destroy(this->arho2mb);
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memory->destroy(this->arho3mb);
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}
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}
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