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Merged
merged 2 commits into from
Dec 5, 2024
Merged

Update bfgs.cpp #5656

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0efd2dd
Update bfgs.cpp
mohanchen Dec 1, 2024
ee04bf0
Merge branch 'develop' into mohanchen-patch-6
sunliang98 Dec 3, 2024
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63 changes: 43 additions & 20 deletions source/module_relax/relax_old/bfgs.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -4,16 +4,21 @@
#include "module_parameter/parameter.h"
#include "ions_move_basic.h"

void BFGS::allocate(const int _size) // initialize H0、H、pos0、force0、force
//! initialize H0、H、pos0、force0、force
void BFGS::allocate(const int _size)
{
alpha=70;
maxstep=PARAM.inp.relax_bfgs_rmax;
size=_size;
sign =true;

H = std::vector<std::vector<double>>(3*size, std::vector<double>(3*size, 0.0));
for (int i = 0; i < 3*size; ++i) {

for (int i = 0; i < 3*size; ++i)
{
H[i][i] = 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));
Expand All @@ -24,7 +29,8 @@ void BFGS::allocate(const int _size) // initialize H0、H、pos0、force0、forc
steplength = std::vector<double>(size, 0.0);
}

void BFGS::relax_step(ModuleBase::matrix _force,UnitCell& ucell)
void BFGS::relax_step(ModuleBase::matrix _force,
UnitCell& ucell)
{
GetPos(ucell,pos);
GetPostaud(ucell,pos_taud);
Expand All @@ -36,6 +42,7 @@ void BFGS::relax_step(ModuleBase::matrix _force,UnitCell& ucell)
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++)
{
Expand All @@ -56,8 +63,10 @@ void BFGS::relax_step(ModuleBase::matrix _force,UnitCell& ucell)
}
k+=ucell.atoms[i].na;
}

this->PrepareStep(force,pos,H,pos0,force0,steplength,dpos,ucell);
this->DetermineStep(steplength,dpos,maxstep);

/*std::cout<<"force"<<std::endl;
for(int i=0;i<size;i++)
{
Expand Down Expand Up @@ -85,6 +94,7 @@ void BFGS::relax_step(ModuleBase::matrix _force,UnitCell& ucell)
}
std::cout<<std::endl;
}*/

this->UpdatePos(ucell);
this->CalculateLargestGrad(_force,ucell);
this->IsRestrain(dpos);
Expand All @@ -105,7 +115,8 @@ void BFGS::GetPos(UnitCell& ucell,std::vector<std::vector<double>>& pos)
}
}

void BFGS::GetPostaud(UnitCell& ucell,std::vector<std::vector<double>>& pos_taud)
void BFGS::GetPostaud(UnitCell& ucell,
std::vector<std::vector<double>>& pos_taud)
{
int k=0;
for(int i=0;i<ucell.ntype;i++)
Expand All @@ -121,27 +132,30 @@ void BFGS::GetPostaud(UnitCell& ucell,std::vector<std::vector<double>>& pos_taud
}

void BFGS::PrepareStep(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<double>& steplength,
std::vector<std::vector<double>>& dpos,
UnitCell& ucell)
std::vector<std::vector<double>>& pos,
std::vector<std::vector<double>>& H,
std::vector<double>& pos0,
std::vector<double>& force0,
std::vector<double>& steplength,
std::vector<std::vector<double>>& dpos,
UnitCell& ucell)
{
std::vector<double> changedforce = this->ReshapeMToV(force);
std::vector<double> changedpos = this->ReshapeMToV(pos);
this->Update(changedpos, changedforce,H,ucell);
//call dysev

//! call dysev
std::vector<double> omega(3*size);
std::vector<double> work(3*size*3*size);
int lwork=3*size*3*size;
int info=0;
std::vector<double> H_flat;

for(const auto& row : H)
{
H_flat.insert(H_flat.end(), row.begin(), row.end());
}
}

int value=3*size;
int* ptr=&value;
dsyev_("V","U",ptr,H_flat.data(),ptr,omega.data(),work.data(),&lwork,&info);
Expand Down Expand Up @@ -183,7 +197,10 @@ UnitCell& ucell)
force0 = this->ReshapeMToV(force);
}

void BFGS::Update(std::vector<double>& pos, std::vector<double>& force,std::vector<std::vector<double>>& H,UnitCell& ucell)
void BFGS::Update(std::vector<double>& pos,
std::vector<double>& force,
std::vector<std::vector<double>>& H,
UnitCell& ucell)
{
if(sign)
{
Expand Down Expand Up @@ -261,10 +278,12 @@ void BFGS::Update(std::vector<double>& pos, std::vector<double>& force,std::vect
{
return;
}

std::vector<double> dforce = this->VSubV(force, force0);
double a = this->DotInVAndV(dpos, dforce);
std::vector<double> dg = this->DotInMAndV1(H, dpos);
double b = this->DotInVAndV(dpos, dg);

/*std::cout<<"a"<<std::endl;
std::cout<<a<<std::endl;
std::cout<<"b"<<std::endl;
Expand All @@ -277,7 +296,9 @@ void BFGS::Update(std::vector<double>& pos, std::vector<double>& force,std::vect
H = this->MSubM(H, term4);
}

void BFGS::DetermineStep(std::vector<double>& steplength,std::vector<std::vector<double>>& dpos,double& maxstep)
void BFGS::DetermineStep(std::vector<double>& steplength,
std::vector<std::vector<double>>& dpos,
double& maxstep)
{
auto maxsteplength = max_element(steplength.begin(), steplength.end());
double a = *maxsteplength;
Expand Down Expand Up @@ -332,7 +353,6 @@ void BFGS::UpdatePos(UnitCell& ucell)
//convert pos
ModuleBase::Vector3<double> move_ion_dr = move_ion_cart* ucell.GT;


int it = ucell.iat2it[iat];
int ia = ucell.iat2ia[iat];
Atom* atom = &ucell.atoms[it];
Expand All @@ -356,7 +376,8 @@ void BFGS::UpdatePos(UnitCell& ucell)

void BFGS::IsRestrain(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;
Ions_Move_Basic::converged = Ions_Move_Basic::largest_grad
* ModuleBase::Ry_to_eV / 0.529177<PARAM.inp.force_thr_ev;
}

void BFGS::CalculateLargestGrad(ModuleBase::matrix& _force,UnitCell& ucell)
Expand Down Expand Up @@ -389,7 +410,8 @@ void BFGS::CalculateLargestGrad(ModuleBase::matrix& _force,UnitCell& ucell)
Ions_Move_Basic::largest_grad /= ucell.lat0;
if (PARAM.inp.out_level == "ie")
{
std::cout << " LARGEST GRAD (eV/A) : " << Ions_Move_Basic::largest_grad * ModuleBase::Ry_to_eV / 0.5291772109
std::cout << " LARGEST GRAD (eV/A) : " << Ions_Move_Basic::largest_grad
* ModuleBase::Ry_to_eV / 0.5291772109
<< std::endl;
}

Expand All @@ -407,7 +429,8 @@ std::vector<double> BFGS::ReshapeMToV(std::vector<std::vector<double>>& matrix)
return result;
}

std::vector<std::vector<double>> BFGS::MAddM(std::vector<std::vector<double>>& a, std::vector<std::vector<double>>& b)
std::vector<std::vector<double>> BFGS::MAddM(std::vector<std::vector<double>>& a,
std::vector<std::vector<double>>& b)
{
std::vector<std::vector<double>> result = std::vector<std::vector<double>>(a.size(), std::vector<double>(a[0].size(), 0.0));
for(int i = 0; i < a.size(); i++)
Expand Down Expand Up @@ -515,4 +538,4 @@ std::vector<std::vector<double>> BFGS::MSubM(std::vector<std::vector<double>>& a
}
}
return result;
}
}
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