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More clean up in class Potentials #316

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Merged
jeanlucf22 merged 1 commit into from
Mar 4, 2025
Merged

More clean up in class Potentials #316

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9 changes: 4 additions & 5 deletions src/MGmol.cc
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Original file line number Diff line number Diff line change
Expand Up @@ -400,7 +400,6 @@ int MGmol<OrbitalsType>::initial()
current_orbitals_->setDataWithGhosts();
current_orbitals_->trade_boundaries();

// if(ct.restart_info <= 1)pot.initWithVnuc();
// initialize matrices S and invB

if (ct.numst > 0)
Expand Down Expand Up @@ -1379,14 +1378,14 @@ void MGmol<OrbitalsType>::update_pot(const Ions& ions)

const bool flag_mixing = (fabs(ct.mix_pot - 1.) > 1.e-3);

// evaluate potential correction
// update total potential
if (flag_mixing)
{
pot.delta_v(rho_->rho_);
pot.update(ct.mix_pot);
pot.computeDeltaV(rho_->rho_);
pot.updateVtot(ct.mix_pot);
}
else
pot.update(rho_->rho_);
pot.updateVtot(rho_->rho_);
}

template <class OrbitalsType>
Expand Down
70 changes: 21 additions & 49 deletions src/Potentials.cc
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Original file line number Diff line number Diff line change
Expand Up @@ -87,37 +87,19 @@ Potentials::Potentials()
#endif
}

void Potentials::initWithVnuc()
{
assert(size_ > 0);
if (verbosity_level_ > 2 && onpe0)
(*MPIdata::sout) << "Potentials::initWithVnuc()" << std::endl;
itindex_vxc_ = 0;
itindex_vh_ = 0;
int ione = 1;
Tcopy(&size_, &v_nuc_[0], &ione, &vtot_[0], &ione);
double one = 1.;
LinearAlgebraUtils<MemorySpace::Host>::MPaxpy(
size_, one, &v_ext_[0], &vtot_[0]);
// factor ha2ry to get total potential in [Ry] for calculations
LinearAlgebraUtils<MemorySpace::Host>::MPscal(size_, ha2ry, &vtot_[0]);
}

double Potentials::max() const
{
Mesh* mymesh = Mesh::instance();
const pb::PEenv& myPEenv = mymesh->peenv();
double vmax = (*max_element(vtot_.begin(), vtot_.end()));
vmax = myPEenv.double_max_all(vmax);
MGmol_MPI& mmpi = *(MGmol_MPI::instance());
double vmax = (*max_element(vtot_.begin(), vtot_.end()));
vmax = mmpi.allreduce(&vmax, 1, MPI_MAX);
return vmax;
}

double Potentials::min() const
{
Mesh* mymesh = Mesh::instance();
const pb::PEenv& myPEenv = mymesh->peenv();
double vmin = -(*min_element(vtot_.begin(), vtot_.end()));
vmin = -myPEenv.double_max_all(vmin);
MGmol_MPI& mmpi = *(MGmol_MPI::instance());
double vmin = -(*min_element(vtot_.begin(), vtot_.end()));
vmin = -mmpi.allreduce(&vmin, 1, MPI_MAX);
return vmin;
}

Expand All @@ -141,17 +123,16 @@ void Potentials::evalNormDeltaVtotRho(
mmpi.allreduce(&scf_dvrho_, 1, MPI_SUM);
}

double Potentials::update(const std::vector<std::vector<RHODTYPE>>& rho)
double Potentials::updateVtot(const std::vector<std::vector<RHODTYPE>>& rho)
{
assert(itindex_vxc_ >= 0);
assert(itindex_vh_ >= 0);
assert(itindex_vxc_ == itindex_vh_);

if (verbosity_level_ > 2 && onpe0)
(*MPIdata::sout) << "Potentials::update(rho)" << std::endl;
int ione = 1;
Mesh* mymesh = Mesh::instance();
const pb::PEenv& myPEenv = mymesh->peenv();
int ione = 1;
MGmol_MPI& mmpi = *(MGmol_MPI::instance());

// save old potentials
Tcopy(&size_, &vtot_[0], &ione, &vtot_old_[0], &ione);
Expand Down Expand Up @@ -181,23 +162,22 @@ double Potentials::update(const std::vector<std::vector<RHODTYPE>>& rho)
= LinearAlgebraUtils<MemorySpace::Host>::MPdot(size_, &dv_[0], &dv_[0]);

double sum = 0.;
int rc
= MPI_Allreduce(&dvdot, &sum, 1, MPI_DOUBLE, MPI_SUM, myPEenv.comm());
int rc = mmpi.allreduce(&dvdot, &sum, 1, MPI_SUM);
if (rc != MPI_SUCCESS)
{
std::cerr << "MPI_Allreduce double sum failed!!!" << std::endl;
MPI_Abort(myPEenv.comm(), EXIT_FAILURE);
mmpi.abort();
}
dvdot = sum;

scf_dv_ = 0.5 * sqrt(dvdot);
const double gsize = (double)size_ * (double)myPEenv.n_mpi_tasks();
const double gsize = (double)size_ * (double)mmpi.size();
scf_dv_ /= gsize;

return scf_dv_;
}

void Potentials::update(const double mix)
void Potentials::updateVtot(const double mix)
{
assert(itindex_vxc_ == itindex_vh_);

Expand All @@ -210,17 +190,16 @@ void Potentials::update(const double mix)
size_, potmix, &dv_[0], &vtot_[0]);
}

double Potentials::delta_v(const std::vector<std::vector<RHODTYPE>>& rho)
double Potentials::computeDeltaV(const std::vector<std::vector<RHODTYPE>>& rho)
{
assert(itindex_vxc_ == itindex_vh_);
assert(size_ > 0);

if (verbosity_level_ > 2 && onpe0)
(*MPIdata::sout) << "Potentials::delta_v()" << std::endl;

int ione = 1;
Mesh* mymesh = Mesh::instance();
const pb::PEenv& myPEenv = mymesh->peenv();
int ione = 1;
MGmol_MPI& mmpi = *(MGmol_MPI::instance());

// save old potentials
Tcopy(&size_, &vtot_[0], &ione, &vtot_old_[0], &ione);
Expand Down Expand Up @@ -249,17 +228,16 @@ double Potentials::delta_v(const std::vector<std::vector<RHODTYPE>>& rho)
= LinearAlgebraUtils<MemorySpace::Host>::MPdot(size_, &dv_[0], &dv_[0]);

double sum = 0.;
int rc
= MPI_Allreduce(&dvdot, &sum, 1, MPI_DOUBLE, MPI_SUM, myPEenv.comm());
int rc = mmpi.allreduce(&dvdot, &sum, 1, MPI_SUM);
if (rc != MPI_SUCCESS)
{
std::cerr << "MPI_Allreduce double sum failed!!!" << std::endl;
MPI_Abort(myPEenv.comm(), EXIT_FAILURE);
mmpi.abort();
}
dvdot = sum;

scf_dv_ = 0.5 * sqrt(dvdot);
const double gsize = (double)size_ * (double)myPEenv.n_mpi_tasks();
const double gsize = (double)size_ * (double)mmpi.size();
scf_dv_ /= gsize;

return scf_dv_;
Expand Down Expand Up @@ -437,7 +415,6 @@ void Potentials::readExternalPot(const std::string filename, const char type)
{
assert(index < size_);
(*from) >> v_ext_[index];
//(*MPIdata::sout)<<myPEenv.mytask();
//(*MPIdata::sout)<<",
// v_ext_["<<index<<"]="<<v_ext_[index]<<endl;
index++;
Expand Down Expand Up @@ -568,6 +545,7 @@ void Potentials::readAll(std::vector<Species>& sp)
isp++;
}
}

template <typename T>
void Potentials::setVxc(const T* const vxc, const int iterativeIndex)
{
Expand All @@ -576,13 +554,6 @@ void Potentials::setVxc(const T* const vxc, const int iterativeIndex)
itindex_vxc_ = iterativeIndex;
MPcpy(&vxc_rho_[0], vxc, size_);
}
void Potentials::setVh(const POTDTYPE* const vh, const int iterativeIndex)
{
assert(iterativeIndex >= 0);
int ione = 1;
itindex_vh_ = iterativeIndex;
Tcopy(&size_, vh, &ione, &vh_rho_[0], &ione);
}

void Potentials::setVh(
const pb::GridFunc<POTDTYPE>& vh, const int iterativeIndex)
Expand Down Expand Up @@ -932,6 +903,7 @@ int Potentials::read(HDFrestart& h5f_file)

// Read the hartree potential
h5f_file.read_1func_hdf5(vh_rho_.data(), "Hartree");
itindex_vh_ = 0;

// Read dielectric potential
if (ct.diel)
Expand Down
15 changes: 4 additions & 11 deletions src/Potentials.h
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Original file line number Diff line number Diff line change
Expand Up @@ -26,7 +26,6 @@ class GridFunc;

class Potentials
{

int size_;
int gdim_[3];
int dim_[3];
Expand Down Expand Up @@ -167,36 +166,30 @@ class Potentials

double getChargeInCell() const { return charge_in_cell_; }

/*!
* initialize total potential as local pseudopotential
*/
void initWithVnuc();

void getVofRho(std::vector<POTDTYPE>& vrho) const;

/*!
* evaluate potential correction associated with a new rho
*/
double delta_v(const std::vector<std::vector<RHODTYPE>>& rho);
double computeDeltaV(const std::vector<std::vector<RHODTYPE>>& rho);

/*!
* update potentials based on argument rho
* update total potential with updated components
*/
double update(const std::vector<std::vector<RHODTYPE>>& rho);
double updateVtot(const std::vector<std::vector<RHODTYPE>>& rho);

/*!
* update potentials based on potential correction delta v and mixing
* parameter
*/
void update(const double mix);
void updateVtot(const double mix);

double max() const;
double min() const;
void readAll(std::vector<Species>& sp);

template <typename T>
void setVxc(const T* const vxc, const int iterativeIndex);
void setVh(const POTDTYPE* const vh, const int iterativeIndex);
void setVh(const pb::GridFunc<POTDTYPE>& vh, const int iterativeIndex);

void initialize(Ions& ions);
Expand Down