abacus-develop/source/source_relax/lbfgs.cpp at develop · pplab/abacus-develop · GitHub

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#include "lbfgs.h"

#include "source_pw/module_pwdft/global.h"

#include "source_base/matrix3.h"

#include "source_io/module_parameter/parameter.h"

#include "ions_move_basic.h"

#include "source_cell/update_cell.h"

#include "source_cell/print_cell.h" // mohan add 2025-06-19

void LBFGS::allocate(const int _size) // initialize H0、H、pos0、force0、force

{

alpha=70;//default value in ase is 70

maxstep=PARAM.inp.relax_bfgs_rmax;

size=_size;

memory=100;

iteration=0;

H = std::vector<std::vector<double>>(3*size, std::vector<double>(3*size, 0.0));

H0=1/alpha;

pos = std::vector<std::vector<double>> (size, std::vector<double>(3, 0.0));

pos0 = std::vector<double>(3*size, 0.0);

pos_taud = std::vector<std::vector<double>> (size, std::vector<double>(3, 0.0));

pos_taud0 = std::vector<double>(3*size, 0.0);

dpos = std::vector<std::vector<double>>(size, std::vector<double>(3, 0.0));

force0 = std::vector<double>(3*size, 0.0);

force = std::vector<std::vector<double>>(size, std::vector<double>(3, 0.0));

steplength = std::vector<double>(size, 0.0);

//l_search.init_line_search();

}

void LBFGS::relax_step(const ModuleBase::matrix _force,UnitCell& ucell,const double &etot)

{

get_pos(ucell,pos);

get_pos_taud(ucell,pos_taud);

//solver=p_esolver;

ucell.ionic_position_updated = true;

for(int i = 0; i < _force.nr; i++)

{

for(int j=0;j<_force.nc;j++)

{

force[i][j]=_force(i,j)*ModuleBase::Ry_to_eV/ModuleBase::BOHR_TO_A;

}

int k=0;

for(int i=0;i<ucell.ntype;i++)

{

for(int j=0;j<ucell.atoms[i].na;j++)

{

if(ucell.atoms[i].mbl[j].x==0)

{

force[k+j][0]=0;

}

if(ucell.atoms[i].mbl[j].y==0)

{

force[k+j][1]=0;

}

if(ucell.atoms[i].mbl[j].z==0)

{

force[k+j][2]=0;

}

k+=ucell.atoms[i].na;

}

this->prepare_step(force,pos,H,pos0,force0,dpos,ucell,etot);

this->determine_step(steplength,dpos,maxstep);

this->update_pos(ucell);

this->calculate_largest_grad(_force,ucell);

this->is_restrain(dpos);

// mohan add 2025-06-22

unitcell::print_tau(ucell.atoms,ucell.Coordinate,ucell.ntype,ucell.lat0,GlobalV::ofs_running);

}

void LBFGS::get_pos(UnitCell& ucell,std::vector<std::vector<double>>& pos)

{

int k=0;

for(int i=0;i<ucell.ntype;i++)

{

for(int j=0;j<ucell.atoms[i].na;j++)

{

pos[k+j][0]=ucell.atoms[i].tau[j].x*ModuleBase::BOHR_TO_A*ucell.lat0;

pos[k+j][1]=ucell.atoms[i].tau[j].y*ModuleBase::BOHR_TO_A*ucell.lat0;

pos[k+j][2]=ucell.atoms[i].tau[j].z*ModuleBase::BOHR_TO_A*ucell.lat0;

}

k+=ucell.atoms[i].na;

}

void LBFGS::get_pos_taud(UnitCell& ucell,std::vector<std::vector<double>>& pos_taud)

{

int k=0;

for(int i=0;i<ucell.ntype;i++)

{

for(int j=0;j<ucell.atoms[i].na;j++)

{

pos_taud[k+j][0]=ucell.atoms[i].taud[j].x;

pos_taud[k+j][1]=ucell.atoms[i].taud[j].y;

pos_taud[k+j][2]=ucell.atoms[i].taud[j].z;

}

k+=ucell.atoms[i].na;

}

void LBFGS::prepare_step(std::vector<std::vector<double>>& force,

std::vector<std::vector<double>>& pos,

std::vector<std::vector<double>>& H,

std::vector<double>& pos0,

std::vector<double>& force0,

std::vector<std::vector<double>>& dpos,

UnitCell& ucell,

const double &etot)

{

std::vector<double> changedforce = ReshapeMToV(force);

std::vector<double> changedpos = ReshapeMToV(pos);

this->update(pos_taud,pos_taud0,changedforce,force0,ucell,iteration,memory,s,y,rho);

std::vector<double> q=DotInVAndFloat(changedforce,-1);

int loopmax=std::min(memory,iteration);

std::vector<double> a(loopmax);

for(int i=loopmax-1;i>=0;i--)

{

a[i]=rho[i]*DotInVAndV(s[i],q);

std::vector<double> temp=DotInVAndFloat(y[i],a[i]);

q=VSubV(q,temp);

}

std::vector<double> z=DotInVAndFloat(q,H0);

for(int i=0;i<loopmax;i++)

{

double b=rho[i]*DotInVAndV(y[i],z);

std::vector<double> temp=DotInVAndFloat(s[i],a[i]-b);

z=VAddV(z,temp);

}

std::vector<double> temp0=DotInVAndFloat(z,-1);

dpos=ReshapeVToM(temp0);

std::vector<double> temp1=DotInVAndFloat(changedforce,-1);

std::vector<std::vector<double>> g=ReshapeVToM(temp1);

energy=etot;

//alpha_k=l_search.line_search(ucell,pos,g,energy,maxstep,size,dpos,pos,solver);

//std::vector<double> temp2=DotInVAndFloat(temp0,alpha_k);

std::vector<double> temp2=DotInVAndFloat(temp0,1);

dpos=ReshapeVToM(temp2);

for(int i = 0; i < size; i++)

{

double k = 0;

for(int j = 0; j < 3; j++)

{

k += dpos[i][j] * dpos[i][j];

}

steplength[i] = sqrt(k);

}

iteration+=1;

pos0 = ReshapeMToV(pos);

pos_taud0=ReshapeMToV(pos_taud);

force0 = changedforce;

}

void LBFGS::update(std::vector<std::vector<double>>& pos_taud,

std::vector<double>& pos_taud0,

std::vector<double>& force,

std::vector<double>& force0,

UnitCell& ucell,

int iteration,

int memory,

std::vector<std::vector<double>>& s,

std::vector<std::vector<double>>& y,

std::vector<double>& rho)

{

if(iteration>0)

{

std::vector<double> term=ReshapeMToV(pos_taud);

std::vector<double> dpos =VSubV(term, pos_taud0);

for(int i=0;i<3*size;i++)

{

double shortest_move = dpos[i];

for (int cell = -1; cell <= 1; ++cell)

{

const double now_move = dpos[i] + cell;

if (std::abs(now_move) < std::abs(shortest_move))

{

shortest_move = now_move;

}

dpos[i]=shortest_move;

}

std::vector<std::vector<double>> c=ReshapeVToM(dpos);

for(int iat=0; iat<size; iat++)

{

//Cartesian coordinate

//convert from Angstrom to unit of latvec (Bohr)

//convert unit

ModuleBase::Vector3<double> move_ion_cart;

move_ion_cart.x = c[iat][0] *ModuleBase::BOHR_TO_A * ucell.lat0;

move_ion_cart.y = c[iat][1] * ModuleBase::BOHR_TO_A * ucell.lat0;

move_ion_cart.z = c[iat][2] * ModuleBase::BOHR_TO_A * ucell.lat0;

//convert pos

ModuleBase::Vector3<double> move_ion_dr = move_ion_cart* ucell.latvec;

int it = ucell.iat2it[iat];

int ia = ucell.iat2ia[iat];

Atom* atom = &ucell.atoms[it];

if(atom->mbl[ia].x == 1)

{

dpos[iat * 3] = move_ion_dr.x;

}

if(atom->mbl[ia].y == 1)

{

dpos[iat * 3 + 1] = move_ion_dr.y ;

}

if(atom->mbl[ia].z == 1)

{

dpos[iat * 3 + 2] = move_ion_dr.z ;

}

std::vector<double> dforce =VSubV(force0, force);

double rho0=1.0/DotInVAndV(dpos,dforce);

s.push_back(dpos);

y.push_back(dforce);

rho.push_back(rho0);

}

if(iteration>memory)

{

s.erase(s.begin());

y.erase(y.begin());

rho.erase(rho.begin());

}

void LBFGS::determine_step(std::vector<double>& steplength,std::vector<std::vector<double>>& dpos,double& maxstep)

{

std::vector<double>::iterator maxsteplength = max_element(steplength.begin(), steplength.end());

double a = *maxsteplength;

if(a >= maxstep)

{

double scale = maxstep / a;

for(int i = 0; i < size; i++)

{

for(int j=0;j<3;j++)

{

dpos[i][j]*=scale;

}

void LBFGS::update_pos(UnitCell& ucell)

{

double a[3*size];

for(int i=0;i<size;i++)

{

for(int j=0;j<3;j++)

{

a[i*3+j]=pos[i][j]+dpos[i][j];

a[i*3+j]/=ModuleBase::BOHR_TO_A;

}

unitcell::update_pos_tau(ucell.lat,a,ucell.ntype,ucell.nat,ucell.atoms);

}

void LBFGS::is_restrain(std::vector<std::vector<double>>& dpos)

{

Ions_Move_Basic::converged = Ions_Move_Basic::largest_grad * ModuleBase::Ry_to_eV / 0.529177<PARAM.inp.force_thr_ev;

}

void LBFGS::calculate_largest_grad(const ModuleBase::matrix& _force,UnitCell& ucell)

{

std::vector<double> grad= std::vector<double>(3*size, 0.0);

int iat = 0;

for (int it = 0; it < ucell.ntype; it++)

{

Atom *atom = &ucell.atoms[it];

for (int ia = 0; ia < ucell.atoms[it].na; ia++)

{

for (int ik = 0; ik < 3; ++ik)

{

if (atom->mbl[ia][ik])

{

grad[3 * iat + ik] = -_force(iat, ik) * ucell.lat0;

}

++iat;

}

Ions_Move_Basic::largest_grad = 0.0;

for (int i = 0; i < 3*size; i++)

{

if (Ions_Move_Basic::largest_grad < std::abs(grad[i]))

{

Ions_Move_Basic::largest_grad = std::abs(grad[i]);

}

Ions_Move_Basic::largest_grad /= ucell.lat0;

if (PARAM.inp.out_level == "ie")

{

std::cout << " LARGEST GRAD (eV/Angstrom) : "

<< Ions_Move_Basic::largest_grad * ModuleBase::Ry_to_eV / 0.5291772109

<< std::endl;

}

abacus-develop/source/source_relax/lbfgs.cpp at develop · pplab/abacus-develop · GitHub

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