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Encapsulate some functions in Potentials #310

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Merged
jeanlucf22 merged 1 commit into from
Feb 20, 2025
Merged

Encapsulate some functions in Potentials #310

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4 changes: 2 additions & 2 deletions src/Electrostatic.cc
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Original file line number Diff line number Diff line change
Expand Up @@ -65,7 +65,7 @@ Electrostatic::~Electrostatic()
if (grhoc_ != nullptr) delete grhoc_;
}

void Electrostatic::setupInitialVh(const POTDTYPE* const vh_init)
void Electrostatic::setupInitialVh(const std::vector<POTDTYPE>& vh_init)
{
poisson_solver_->set_vh(vh_init);

Expand Down Expand Up @@ -153,7 +153,7 @@ void Electrostatic::setupPB(

// initialize vh with last trial solution
pb::GridFunc<POTDTYPE> gf_vh(*pbGrid_, bc_[0], bc_[1], bc_[2]);
gf_vh.assign(pot.vh_rho());
gf_vh.assign((pot.vh_rho()).data());
poisson_solver_->set_vh(gf_vh);
}

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2 changes: 1 addition & 1 deletion src/Electrostatic.h
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Expand Up @@ -58,7 +58,7 @@ class Electrostatic
template <class T>
void computeVh(const pb::GridFunc<POTDTYPE>& vhinit, const Ions& ions,
Rho<T>& rho, Potentials& pot);
void setupInitialVh(const POTDTYPE* const);
void setupInitialVh(const std::vector<POTDTYPE>&);
void setupInitialVh(const pb::GridFunc<POTDTYPE>&);
template <class T>
void computeVhRho(Rho<T>& rho);
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3 changes: 2 additions & 1 deletion src/Forces.cc
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Expand Up @@ -272,9 +272,10 @@ void Forces<T>::get_loc_proj(RHODTYPE* rho,
const int numpt = mymesh->numpt();

Potentials& pot = hamiltonian_->potential();
const std::vector<POTDTYPE>& vh_rho(pot.vh_rho());
for (int idx = 0; idx < numpt; idx++)
{
const double vhrho = pot.vh_rho(idx);
const double vhrho = vh_rho[idx];
for (short dir = 0; dir < 3; dir++)
{
double* lproj = &(loc_proj[dir * NPTS]);
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18 changes: 1 addition & 17 deletions src/MGmol.cc
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Expand Up @@ -319,8 +319,6 @@ int MGmol<OrbitalsType>::initial()
mmpi.barrier();
if (ct.verbose > 0) current_orbitals_->printChromaticNumber(os_);

pot.initBackground(*ions_);

// Random initialization of the wavefunctions
if (ct.restart_info <= 2)
{
Expand Down Expand Up @@ -834,23 +832,9 @@ void MGmol<OrbitalsType>::initNuc(Ions& ions)

Potentials& pot = hamiltonian_->potential();

// initialize poentials based on ionic positions and their species
pot.initialize(ions);

// Check compensating charges
double comp_rho = getCharge(pot.rho_comp());

if (onpe0 && ct.verbose > 1)
{
os_ << std::setprecision(8) << std::fixed
<< " Charge of rhoc: " << comp_rho << std::endl;
}

#if 1
pot.rescaleRhoComp();
#endif

pot.addBackgroundToRhoComp();

electrostat_->setupRhoc(pot.rho_comp());

if (onpe0 && ct.verbose > 3) os_ << " initNuc done" << std::endl;
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5 changes: 4 additions & 1 deletion src/Poisson.h
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Expand Up @@ -71,7 +71,10 @@ class Poisson : public PoissonInterface

virtual void set_rhod(pb::GridFunc<RHODTYPE>* /*rhod*/){};
void set_vh(const pb::GridFunc<POTDTYPE>& vh) { (*vh_) = vh; };
void set_vh(const POTDTYPE* const vh) { vh_->assign(vh, 'd'); };
void set_vh(const std::vector<POTDTYPE>& vh)
{
vh_->assign(vh.data(), 'd');
};
void resetVh() { vh_->resetData(); }
void set_vepsilon(const POTDTYPE* const vepsilon)
{
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