setcell.h

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//==========================================================
// Used to genarate ucell
//==========================================================
#ifndef SETCELL_H
#define SETCELL_H
 
#include "source_cell/module_neighbor/sltk_atom_arrange.h"
#include "source_cell/module_neighbor/sltk_grid_driver.h"
#include "source_cell/unitcell.h"
#include "source_io/module_parameter/parameter.h"
 
Magnetism::Magnetism()
{
    this->tot_mag = 0.0;
    this->abs_mag = 0.0;
    this->start_mag = nullptr;
}
Magnetism::~Magnetism()
{
    delete[] this->start_mag;
}
 
class Setcell
{
  public:
    static void setupcell(UnitCell& ucell)
    {
        ucell.ntype = 1;
 
        ucell.atoms = new Atom[ucell.ntype];
        ucell.set_atom_flag = true;
        
        ucell.atom_mass.resize(ucell.ntype);
        ucell.atom_label.resize(ucell.ntype);
        ucell.atom_mass[0] = 39.948;
        ucell.atom_label[0] = "Ar";
 
        ucell.lat0 = 1;
        ucell.lat0_angstrom = ucell.lat0 * 0.529177;
        ucell.tpiba = ModuleBase::TWO_PI / ucell.lat0;
        ucell.tpiba2 = ucell.tpiba * ucell.tpiba;
 
        ucell.latvec.e11 = ucell.latvec.e22 = ucell.latvec.e33 = 10;
        ucell.latvec.e12 = ucell.latvec.e13 = ucell.latvec.e23 = 0;
        ucell.latvec.e21 = ucell.latvec.e31 = ucell.latvec.e32 = 0;
 
        ucell.a1.x = ucell.latvec.e11;
        ucell.a1.y = ucell.latvec.e12;
        ucell.a1.z = ucell.latvec.e13;
 
        ucell.a2.x = ucell.latvec.e21;
        ucell.a2.y = ucell.latvec.e22;
        ucell.a2.z = ucell.latvec.e23;
 
        ucell.a3.x = ucell.latvec.e31;
        ucell.a3.y = ucell.latvec.e32;
        ucell.a3.z = ucell.latvec.e33;
 
        ucell.nat = 4;
        ucell.atoms[0].na = 4;
        ucell.init_vel = true;
 
        ucell.atoms[0].tau.resize(4);
        ucell.atoms[0].dis.resize(4);
        ucell.atoms[0].taud.resize(4);
        ucell.atoms[0].vel.resize(4);
        ucell.atoms[0].mbl.resize(4);
        ucell.atoms[0].mass = ucell.atom_mass[0];
 
        ucell.atoms[0].angle1.resize(4);
        ucell.atoms[0].angle2.resize(4);
        ucell.atoms[0].m_loc_.resize(4);
 
        ucell.atoms[0].taud[0].set(0.0, 0.0, 0.0);
        ucell.atoms[0].taud[1].set(0.52, 0.52, 0.0);
        ucell.atoms[0].taud[2].set(0.51, 0.0, 0.5);
        ucell.atoms[0].taud[3].set(0.0, 0.53, 0.5);
        ucell.atoms[0].vel[0].set(-0.000132080736364, 7.13429429835e-05, -1.40179977966e-05);
        ucell.atoms[0].vel[1].set(0.000153039878532, -0.000146533266608, 9.64491480698e-05);
        ucell.atoms[0].vel[2].set(-0.000133789480226, -3.0451038112e-06, -5.40998380137e-05);
        ucell.atoms[0].vel[3].set(0.000112830338059, 7.82354274358e-05, -2.83313122596e-05);
        for (int ia = 0; ia < 4; ++ia)
        {
            ucell.atoms[0].tau[ia] = ucell.atoms[0].taud[ia] * ucell.latvec;
            ucell.atoms[0].mbl[ia].set(1, 1, 1);
        }
 
        ucell.omega = std::abs(ucell.latvec.Det()) * ucell.lat0 * ucell.lat0 * ucell.lat0;
 
        ucell.GT = ucell.latvec.Inverse();
        ucell.G = ucell.GT.Transpose();
        ucell.GGT = ucell.G * ucell.GT;
        ucell.invGGT = ucell.GGT.Inverse();
 
        ucell.GT0 = ucell.latvec.Inverse();
        ucell.G0 = ucell.GT.Transpose();
        ucell.GGT0 = ucell.G * ucell.GT;
        ucell.invGGT0 = ucell.GGT.Inverse();
 
        ucell.set_iat2itia();
    };
 
    static void parameters(Input_para& input)
    {
        PARAM.sys.global_out_dir = "./";
        PARAM.sys.global_readin_dir = "./";
        PARAM.input.search_radius = 8.5 * ModuleBase::ANGSTROM_AU;
        PARAM.input.cal_stress = true;
 
 
        input.mdp.dump_virial = true;
        input.mdp.dump_force = true;
        input.mdp.dump_vel = true;
        input.cal_stress = true;
 
        input.mdp.md_restart = false;
        input.mdp.md_dt = 1;
        input.mdp.md_tfirst = input.mdp.md_tlast = 300;
 
        PARAM.input.esolver_type = "lj";
        input.mdp.lj_rcut = {8.5};
        input.mdp.lj_epsilon = {0.01032};
        input.mdp.lj_sigma = {3.405};
 
        input.mdp.msst_direction = 2;
        input.mdp.msst_qmass = 1;
        input.mdp.msst_vel = 0;
        input.mdp.msst_vis = 0;
        input.mdp.msst_tscale = 0.01;
 
        input.mdp.md_tfreq = 1;
        input.mdp.md_tchain = 4;
        input.mdp.md_pfreq = 1;
        input.mdp.md_pchain = 4;
 
        input.mdp.md_damp = 1;
 
        input.mdp.md_nraise = 2;
        input.mdp.md_tolerance = 0;
    };
};
 
#endif