prepare_unitcell.h

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#ifndef PREPARE_UNITCELL_H
#define PREPARE_UNITCELL_H
#include<map>
#include<string>
#include "source_base/mathzone.h"
 
class UcellTestPrepare
{
public:
    UcellTestPrepare()=default;
    UcellTestPrepare(std::string latname_in,
        int lmaxmax_in,
        bool init_vel_in,
        bool selective_dynamics_in,
        bool relax_new_in,
        std::string fixed_axes_in,
        double lat0_in,
        std::valarray<double> latvec_in,
        std::vector<std::string> elements_in,
        std::vector<std::string> pp_files_in,
        std::vector<std::string> pp_types_in,
        std::vector<std::string> orb_files_in,
        std::valarray<int> natom_in,
        std::vector<double> atomic_mass_in,
        std::string coor_type_in,
        std::valarray<double> coordinates_in);
    UcellTestPrepare(std::string latname_in,
        int lmaxmax_in,
        bool init_vel_in,
        bool selective_dynamics_in,
        bool relax_new_in,
        std::string fixed_axes_in,
        double lat0_in,
        std::valarray<double> latvec_in,
        std::vector<std::string> elements_in,
        std::vector<std::string> pp_files_in,
        std::vector<std::string> pp_types_in,
        std::vector<std::string> orb_files_in,
        std::valarray<int> natom_in,
        std::vector<double> atomic_mass_in,
        std::string coor_type_in,
        std::valarray<double> coordinates_in,
        std::valarray<double> mbl_in,
        std::valarray<double> velocity_in);
    UcellTestPrepare(const UcellTestPrepare &utp);
 
    std::string latname;
    int lmaxmax;
    bool init_vel;
    bool selective_dynamics;
    bool relax_new;
    std::string fixed_axes;
    double lat0;
    std::valarray<double> latvec;
    std::vector<std::string> elements;
    std::vector<std::string> pp_files;
    std::vector<std::string> pp_types;
    std::vector<std::string> orb_files;
    std::valarray<int> natom;
    std::vector<double> atomic_mass;
    std::string coor_type;
    std::valarray<double> coordinates;
    std::valarray<double> mbl;
    std::valarray<double> velocity;
    // ntype
    int ntype;
    int atomic_index;
 
    UnitCell* SetUcellInfo()
    {
        //basic info
        this->ntype = this->elements.size();
        static UnitCell ucell;
        ucell.setup(this->latname, this->ntype, this->lmaxmax, this->init_vel, this->fixed_axes);
        delete[] ucell.orbital_fn;
        delete[] ucell.magnet.start_magnetization; // mag set here
        ucell->atom_label.resize(ucell->ntype);
        ucell->atom_mass.resize(ucell->ntype);
        ucell->pseudo_fn.resize(ucell->ntype);
        ucell->pseudo_type.resize(ucell->ntype);
        
        ucell.orbital_fn.resize(ucell.ntype);
        ucell.magnet.start_magnetization = new double[ucell.ntype]; // mag set here
        ucell.magnet.ux_[0] = 0.0;                                  // ux_ set here
        ucell.magnet.ux_[1] = 0.0;
        ucell.magnet.ux_[2] = 0.0;
        for (int it = 0; it < ucell.ntype; ++it)
        {
            ucell.atom_label[it] = this->elements[it];
            ucell.atom_mass[it] = this->atomic_mass[it];
            ucell.pseudo_fn[it] = this->pp_files[it];
            ucell.pseudo_type[it] = this->pp_types[it];
            ucell.orbital_fn[it] = this->orb_files[it];
            ucell.magnet.start_magnetization[it] = 0.0; // mag set here
        }
        // lattice info
        ucell.lat0 = this->lat0;
        ucell.lat0_angstrom = ucell.lat0 * 0.529177;
        ucell.tpiba = ModuleBase::TWO_PI / ucell.lat0;
        ucell.tpiba2 = ucell.tpiba * ucell.tpiba;
        ucell.latvec.e11 = this->latvec[0];
        ucell.latvec.e12 = this->latvec[1];
        ucell.latvec.e13 = this->latvec[2];
        ucell.latvec.e21 = this->latvec[3];
        ucell.latvec.e22 = this->latvec[4];
        ucell.latvec.e23 = this->latvec[5];
        ucell.latvec.e31 = this->latvec[6];
        ucell.latvec.e32 = this->latvec[7];
        ucell.latvec.e33 = this->latvec[8];
        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.GT = ucell.latvec.Inverse();
        ucell.G = ucell.GT.Transpose();
        ucell.GGT = ucell.G * ucell.GT;
        ucell.invGGT = ucell.GGT.Inverse();
        ucell.omega = std::abs(ucell.latvec.Det()) * (ucell.lat0) * (ucell.lat0) * (ucell.lat0);
        // atomic info
        ucell.Coordinate = this->coor_type;
        ucell.atoms = new Atom[ucell.ntype];
        ucell.set_atom_flag = true;
        this->atomic_index = 0;
        for (int it = 0; it < ucell.ntype; ++it)
        {
            ucell.atoms[it].label = this->elements[it];
            ucell.atoms[it].nw = 0;
            ucell.atoms[it].nwl = 2;
            delete[] ucell.atoms[it].l_nchi;
            ucell.atoms[it].l_nchi = new int[ ucell.atoms[it].nwl+1];
            for(int L=0; L<ucell.atoms[it].nwl+1; L++)
            {
                ucell.atoms[it].l_nchi[L] = 1;
                ucell.atoms[it].nw += (2*L + 1) * ucell.atoms[it].l_nchi[L];
            }
            ucell.atoms[it].na = this->natom[it];
            // coordinates and related physical quantities
            delete[] ucell.atoms[it].tau;
            delete[] ucell.atoms[it].dis;
            delete[] ucell.atoms[it].taud;
            delete[] ucell.atoms[it].vel;
            delete[] ucell.atoms[it].mag;
            delete[] ucell.atoms[it].angle1;
            delete[] ucell.atoms[it].angle2;
            delete[] ucell.atoms[it].m_loc_;
            delete[] ucell.atoms[it].mbl;
            ucell.atoms[it].tau = new ModuleBase::Vector3<double>[ucell.atoms[it].na];
            ucell.atoms[it].dis = new ModuleBase::Vector3<double>[ucell.atoms[it].na];
            ucell.atoms[it].taud = new ModuleBase::Vector3<double>[ucell.atoms[it].na];
            ucell.atoms[it].vel = new ModuleBase::Vector3<double>[ucell.atoms[it].na];
            ucell.atoms[it].mag = new double[ucell.atoms[it].na];
            ucell.atoms[it].angle1 = new double[ucell.atoms[it].na];
            ucell.atoms[it].angle2 = new double[ucell.atoms[it].na];
            ucell.atoms[it].m_loc_ = new ModuleBase::Vector3<double>[ucell.atoms[it].na];
            ucell.atoms[it].mbl = new ModuleBase::Vector3<int>[ucell.atoms[it].na];
            ucell.atoms[it].mass = ucell.atom_mass[it]; // mass set here
            for (int ia = 0; ia < ucell.atoms[it].na; ++ia)
            {
                if (ucell.Coordinate == "Cartesian")
                {
                    ucell.atoms[it].tau[ia].x = this->coordinates[this->atomic_index * 3 + 0];
                    ucell.atoms[it].tau[ia].y = this->coordinates[this->atomic_index * 3 + 1];
                    ucell.atoms[it].tau[ia].z = this->coordinates[this->atomic_index * 3 + 2];
                    ModuleBase::Mathzone::Cartesian_to_Direct(ucell.atoms[it].tau[ia].x,
                                                              ucell.atoms[it].tau[ia].y,
                                                              ucell.atoms[it].tau[ia].z,
                                                              ucell.latvec.e11,
                                                              ucell.latvec.e12,
                                                              ucell.latvec.e13,
                                                              ucell.latvec.e21,
                                                              ucell.latvec.e22,
                                                              ucell.latvec.e23,
                                                              ucell.latvec.e31,
                                                              ucell.latvec.e32,
                                                              ucell.latvec.e33,
                                                              ucell.atoms[it].taud[ia].x,
                                                              ucell.atoms[it].taud[ia].y,
                                                              ucell.atoms[it].taud[ia].z);
                }
                ucell.atoms[it].dis[ia].set(0, 0, 0);
                ucell.atoms[it].vel[ia].set(0, 0, 0);
                ucell.atoms[it].m_loc_[ia].set(0, 0, 0);
                ucell.atoms[it].angle1[ia] = 0;
                ucell.atoms[it].angle2[ia] = 0;
                ucell.atoms[it].mbl[ia] = {1, 1, 1};
                ++(this->atomic_index);
            }
        }
        ucell.nat = this->natom.sum();
        return &ucell;
    }
};
 
UcellTestPrepare::UcellTestPrepare(std::string latname_in,
        int lmaxmax_in,
        bool init_vel_in,
        bool selective_dynamics_in,
        bool relax_new_in,
        std::string fixed_axes_in,
        double lat0_in,
        std::valarray<double> latvec_in,
        std::vector<std::string> elements_in,
        std::vector<std::string> pp_files_in,
        std::vector<std::string> pp_types_in,
        std::vector<std::string> orb_files_in,
        std::valarray<int> natom_in,
        std::vector<double> atomic_mass_in,
        std::string coor_type_in,
        std::valarray<double> coordinates_in):
    latname(latname_in),
    lmaxmax(lmaxmax_in),
    init_vel(init_vel_in),
    selective_dynamics(selective_dynamics_in),
    relax_new(relax_new_in),
    fixed_axes(fixed_axes_in),
    lat0(lat0_in),
    latvec(latvec_in),
    elements(elements_in),
    pp_files(pp_files_in),
    pp_types(pp_types_in),
    orb_files(orb_files_in),
    natom(natom_in),
    atomic_mass(atomic_mass_in),
    coor_type(coor_type_in),
    coordinates(coordinates_in)
{
    mbl = {0};
    velocity = {0};
}
 
UcellTestPrepare::UcellTestPrepare(const UcellTestPrepare &utp):
    latname(utp.latname),
    lmaxmax(utp.lmaxmax),
    init_vel(utp.init_vel),
    selective_dynamics(utp.selective_dynamics),
    relax_new(utp.relax_new),
    fixed_axes(utp.fixed_axes),
    lat0(utp.lat0),
    latvec(utp.latvec),
    elements(utp.elements),
    pp_files(utp.pp_files),
    pp_types(utp.pp_types),
    orb_files(utp.orb_files),
    natom(utp.natom),
    atomic_mass(utp.atomic_mass),
    coor_type(utp.coor_type),
    coordinates(utp.coordinates),
    mbl(utp.mbl),
    velocity(utp.velocity) // velocity assume the existence of mbl in print_stru_file()
{}
 
std::map<std::string,UcellTestPrepare> UcellTestLib
{
    {"SiO", UcellTestPrepare(
                "fcc",      //latname
                2,      //lmaxmax
                false,      //init_vel
                false,      //selective_dyanmics
                false,      //relax_new
                "volume",   //fixed_axes
                10.2, //lat0
                {-0.5,0.0,0.5,  //latvec
                 0.0,0.5,0.5,
                 -0.5,0.5,0.0},
                {"O","Si"}, //elements
                {"O.upf","Si.upf"}, //upf file
                {"upf201","upf201"},    //upf types
                {"O.orb","Si.orb"}, //orb file
                {1,5},      //number of each elements
                {16.0,28.0},    //atomic mass
                "Cartesian",    //coordination type
                {0.0,0.0,0.0,   //atomic coordinates
                 0.1,0.0,0.0,   //atomic coordinates
                 0.2,0.0,0.0,   //atomic coordinates
                 0.3,0.0,0.0,   //atomic coordinates
                 0.4,0.0,0.0,   //atomic coordinates
                 0.25,0.25,0.25})}
};
#endif