Inheritance diagram for ECPotentialBuilder:

Collaboration diagram for ECPotentialBuilder:

Public Types
using	RadialPotentialType = LocalECPotential::RadialPotentialType

using	GridType = LocalECPotential::GridType

Public Types inherited from MPIObjectBase
using	mpi_comm_type = Communicate::mpi_comm_type

Public Types inherited from QMCTraits
enum	{ DIM = OHMMS_DIM, DIM_VGL = OHMMS_DIM + 2 }

using	QTBase = QMCTypes< OHMMS_PRECISION, DIM >

using	QTFull = QMCTypes< OHMMS_PRECISION_FULL, DIM >

using	RealType = QTBase::RealType

using	ComplexType = QTBase::ComplexType

using	ValueType = QTBase::ValueType

using	PosType = QTBase::PosType

using	GradType = QTBase::GradType

using	TensorType = QTBase::TensorType

using	IndexType = OHMMS_INDEXTYPE
	define other types More...

using	FullPrecRealType = QTFull::RealType

using	FullPrecValueType = QTFull::ValueType

using	PropertySetType = RecordNamedProperty< FullPrecRealType >
	define PropertyList_t More...

using	PtclGrpIndexes = std::vector< std::pair< int, int > >

Public Member Functions
	ECPotentialBuilder (QMCHamiltonian &h, ParticleSet &ions, ParticleSet &els, TrialWaveFunction &psi, Communicate *c)
	constructor More...

	~ECPotentialBuilder ()

bool	put (xmlNodePtr cur)

void	useSimpleTableFormat ()
	reimplement simple table format used by NonLocalPPotential More...

void	useXmlFormat (xmlNodePtr cur)

Public Member Functions inherited from MPIObjectBase
	MPIObjectBase (Communicate *c)
	constructor with communicator More...

int	rank () const
	return the rank of the communicator More...

int	getGroupID () const
	return the group id of the communicator More...

Communicate *	getCommunicator () const
	return myComm More...

Communicate &	getCommRef () const
	return a TEMPORARY reference to Communicate More...

mpi_comm_type	getMPI () const
	return MPI communicator if one wants to use MPI directly More...

bool	is_manager () const
	return true if the rank == 0 More...

const std::string &	getName () const
	return the name More...

void	setName (const std::string &aname)

Public Attributes
bool	hasLocalPot

bool	hasNonLocalPot

bool	hasSOPot

bool	hasL2Pot

bool	use_exact_spin

QMCHamiltonian &	targetH

ParticleSet &	IonConfig

ParticleSet &	targetPtcl

TrialWaveFunction &	targetPsi

std::vector< RealType >	localZeff

std::vector< std::unique_ptr< RadialPotentialType > >	localPot

std::vector< std::unique_ptr< NonLocalECPComponent > >	nonLocalPot

std::vector< std::unique_ptr< SOECPComponent > >	soPot

std::vector< std::unique_ptr< L2RadialPotential > >	L2Pot

Additional Inherited Members
Protected Attributes inherited from MPIObjectBase
Communicate *	myComm
	pointer to Communicate More...

std::string	ClassName
	class Name More...

std::string	myName
	name of the object More...

Detailed Description

Definition at line 28 of file ECPotentialBuilder.h.

Member Typedef Documentation

◆ GridType

using GridType = LocalECPotential::GridType

Definition at line 31 of file ECPotentialBuilder.h.

◆ RadialPotentialType

using RadialPotentialType = LocalECPotential::RadialPotentialType

Definition at line 30 of file ECPotentialBuilder.h.

Constructor & Destructor Documentation

◆ ECPotentialBuilder()

ECPotentialBuilder	(	QMCHamiltonian &	h,
		ParticleSet &	ions,
		ParticleSet &	els,
		TrialWaveFunction &	psi,
		Communicate *	c
	)

constructor

Parameters

ions	the positions of the ions
els	the positions of the electrons
psi	trial wavefunction

Definition at line 33 of file ECPotentialBuilder.cpp.

     : MPIObjectBase(c),
       hasLocalPot(false),
       hasNonLocalPot(false),
       hasSOPot(false),
       hasL2Pot(false),
       targetH(h),
       IonConfig(ions),
       targetPtcl(els),
       targetPsi(psi)
 {}

◆ ~ECPotentialBuilder()

~ECPotentialBuilder ( )

default

Member Function Documentation

◆ put()

bool put ( xmlNodePtr cur )

create LocalECPotential

Definition at line 51 of file ECPotentialBuilder.cpp.

Referenced by HamiltonianFactory::addPseudoPotential().

 {
   if (localPot.empty())
   {
     int ng = IonConfig.getSpeciesSet().getTotalNum();
     localZeff.resize(ng, 1);
     localPot.resize(ng);
     nonLocalPot.resize(ng);
     soPot.resize(ng);
     L2Pot.resize(ng);
   }
   std::string ecpFormat;
   std::string NLPP_algo;
   std::string use_DLA;
   std::string pbc;
   std::string forces;
   std::string physicalSO;
   std::string spin_integrator;
 
   OhmmsAttributeSet pAttrib;
   pAttrib.add(ecpFormat, "format", {"table", "xml"});
   pAttrib.add(NLPP_algo, "algorithm", {"batched", "non-batched"});
   pAttrib.add(use_DLA, "DLA", {"no", "yes"});
   pAttrib.add(pbc, "pbc", {"yes", "no"});
   pAttrib.add(forces, "forces", {"no", "yes"});
   pAttrib.add(physicalSO, "physicalSO", {"yes", "no"});
   pAttrib.add(spin_integrator, "spin_integrator", {"exact", "simpson"});
   pAttrib.put(cur);
 
   bool doForces = (forces == "yes") || (forces == "true");
   if (use_DLA == "yes")
     app_log() << "    Using determinant localization approximation (DLA)" << std::endl;
 
   use_exact_spin = (spin_integrator == "exact") ? true : false;
   if (ecpFormat == "xml")
   {
     useXmlFormat(cur);
   }
   else
   {
     useSimpleTableFormat();
   }
 
   ///create LocalECPotential
   bool usePBC = !(IonConfig.getLattice().SuperCellEnum == SUPERCELL_OPEN || pbc == "no");
 
 
   if (hasLocalPot)
   {
     if (IonConfig.getLattice().SuperCellEnum == SUPERCELL_OPEN || pbc == "no")
     {
       std::unique_ptr<LocalECPotential> apot = std::make_unique<LocalECPotential>(IonConfig, targetPtcl);
       for (int i = 0; i < localPot.size(); i++)
         if (localPot[i])
           apot->add(i, std::move(localPot[i]), localZeff[i]);
       targetH.addOperator(std::move(apot), "LocalECP");
     }
     else
     {
       if (doForces)
         app_log() << "  Will compute forces in CoulombPBCAB.\n" << std::endl;
       std::unique_ptr<CoulombPBCAB> apot = std::make_unique<CoulombPBCAB>(IonConfig, targetPtcl, doForces);
       for (int i = 0; i < localPot.size(); i++)
       {
         if (localPot[i])
           apot->add(i, std::move(localPot[i]));
       }
       targetH.addOperator(std::move(apot), "LocalECP");
     }
   }
   if (hasNonLocalPot)
   {
     std::unique_ptr<NonLocalECPotential> apot =
         std::make_unique<NonLocalECPotential>(IonConfig, targetPtcl, targetPsi, doForces, use_DLA == "yes");
 
     int nknot_max = 0;
     // These are actually NonLocalECPComponents
     for (int i = 0; i < nonLocalPot.size(); i++)
     {
       if (nonLocalPot[i])
       {
         nknot_max = std::max(nknot_max, nonLocalPot[i]->getNknot());
         if (NLPP_algo == "batched")
           nonLocalPot[i]->initVirtualParticle(targetPtcl);
         apot->addComponent(i, std::move(nonLocalPot[i]));
       }
     }
     app_log() << "\n  Using NonLocalECP potential \n"
               << "    Maximum grid on a sphere for NonLocalECPotential: " << nknot_max << std::endl;
     if (NLPP_algo == "batched")
       app_log() << "    Using batched ratio computing in NonLocalECP" << std::endl;
 
     targetH.addOperator(std::move(apot), "NonLocalECP");
   }
   if (hasSOPot)
   {
 #ifndef QMC_COMPLEX
     APP_ABORT("SOECPotential evaluations require complex build. Rebuild with -D QMC_COMPLEX=1\n");
 #endif
     if (physicalSO == "yes")
       app_log() << "    Spin-Orbit potential included in local energy" << std::endl;
     else if (physicalSO == "no")
       app_log() << "    Spin-Orbit potential is not included in local energy" << std::endl;
     else
       APP_ABORT("physicalSO must be set to yes/no. Unknown option given\n");
 
     std::unique_ptr<SOECPotential> apot = std::make_unique<SOECPotential>(IonConfig, targetPtcl, targetPsi, use_exact_spin);
     int nknot_max                       = 0;
     int sknot_max                       = 0;
     for (int i = 0; i < soPot.size(); i++)
     {
       if (soPot[i])
       {
         nknot_max = std::max(nknot_max, soPot[i]->getNknot());
         sknot_max = std::max(sknot_max, soPot[i]->getSknot());
         if (NLPP_algo == "batched")
           soPot[i]->initVirtualParticle(targetPtcl);
         apot->addComponent(i, std::move(soPot[i]));
       }
     }
     app_log() << "\n  Using SOECP potential \n"
               << "    Maximum grid on a sphere for SOECPotential: " << nknot_max << std::endl;
     if (use_exact_spin)
       app_log() << "    Using fast SOECP evaluation. Spin integration is exact" << std::endl;
     else
       app_log() << "    Maximum grid for Simpson's rule for spin integral: " << sknot_max << std::endl;
     if (NLPP_algo == "batched")
       app_log() << "    Using batched ratio computing in SOECP potential" << std::endl;
     if (physicalSO == "yes")
       targetH.addOperator(std::move(apot), "SOECP"); //default is physical operator
     else
       targetH.addOperator(std::move(apot), "SOECP", false);
   }
   if (hasL2Pot)
   {
     std::unique_ptr<L2Potential> apot = std::make_unique<L2Potential>(IonConfig, targetPtcl, targetPsi);
     for (int i = 0; i < L2Pot.size(); i++)
       if (L2Pot[i])
         apot->add(i, std::move(L2Pot[i]));
     app_log() << "\n  Using L2 potential" << std::endl;
     targetH.addOperator(std::move(apot), "L2");
   }
 
   app_log().flush();
   return true;
 }

◆ useSimpleTableFormat()

void useSimpleTableFormat ( )

reimplement simple table format used by NonLocalPPotential

Definition at line 330 of file ECPotentialBuilder.cpp.

References qmcplusplus::app_error(), qmcplusplus::app_log(), ERRORMSG, ParticleSet::getSpeciesSet(), ECPotentialBuilder::hasLocalPot, ECPotentialBuilder::hasNonLocalPot, ECPotentialBuilder::IonConfig, ECPotentialBuilder::localPot, ECPotentialBuilder::nonLocalPot, OneDimNumGridFunctor< T >::put(), OneDimNumGridFunctor< T >::rmax(), and OneDimNumGridFunctor< T >::splint().

Referenced by ECPotentialBuilder::put().

 {
   SpeciesSet& Species(IonConfig.getSpeciesSet());
   int ng(Species.getTotalNum());
   int icharge(Species.addAttribute("charge"));
   for (int ig = 0; ig < ng; ig++)
   {
     std::vector<RealType> grid_temp, pp_temp;
     std::string species(Species.speciesName[ig]);
     std::string fname = species + ".psf";
     std::ifstream fin(fname.c_str(), std::ios_base::in);
     if (!fin)
     {
       ERRORMSG("Could not open file " << fname)
       exit(-1);
     }
     // Read Number of potentials (local and non) for this atom
     int npotentials;
     fin >> npotentials;
     int lmax      = -1;
     int numnonloc = 0;
     RealType rmax(0.0);
     app_log() << "  ECPotential for " << species << std::endl;
     std::unique_ptr<NonLocalECPComponent> mynnloc;
     using CubicSplineFuncType = OneDimCubicSpline<RealType>;
     for (int ij = 0; ij < npotentials; ij++)
     {
       int angmom, npoints;
       fin >> angmom >> npoints;
       OneDimNumGridFunctor<RealType> inFunc;
       inFunc.put(npoints, fin);
       if (angmom < 0)
       //local potential, input is rescale by -r/z
       {
         RealType zinv = -1.0 / Species(icharge, ig);
         int ng        = npoints - 1;
         RealType rf   = 5.0;
         ng            = static_cast<int>(rf * 100) + 1; //use 1e-2 resolution
         auto agrid    = std::make_unique<LinearGrid<RealType>>();
         agrid->set(0, rf, ng);
         std::vector<RealType> pp_temp(ng);
         pp_temp[0] = 0.0;
         for (int j = 1; j < ng; j++)
         {
           RealType r((*agrid)[j]);
           pp_temp[j] = r * zinv * inFunc.splint(r);
         }
         pp_temp[ng - 1] = 1.0;
         auto app        = std::make_unique<RadialPotentialType>(std::move(agrid), pp_temp);
         app->spline();
         localPot[ig] = std::move(app);
         app_log() << "    LocalECP l=" << angmom << std::endl;
         app_log() << "      Linear grid=[0," << rf << "] npts=" << ng << std::endl;
         hasLocalPot = true; //will create LocalECPotential
       }
       else
       {
         hasNonLocalPot = true; //will create NonLocalECPotential
         if (!mynnloc)
           mynnloc = std::make_unique<NonLocalECPComponent>();
         RealType rf = inFunc.rmax();
         auto agrid  = std::make_unique<LinearGrid<RealType>>();
         int ng      = static_cast<int>(rf * 100) + 1;
         agrid->set(0.0, rf, ng);
         app_log() << "    NonLocalECP l=" << angmom << " rmax = " << rf << std::endl;
         app_log() << "      Linear grid=[0," << rf << "] npts=" << ng << std::endl;
         std::vector<RealType> pp_temp(ng);
         //get the value
         pp_temp[0] = inFunc(0);
         for (int j = 1; j < ng; j++)
         {
           pp_temp[j] = inFunc.splint((*agrid)[j]);
         }
         auto app = new RadialPotentialType(std::move(agrid), pp_temp);
         app->spline();
         mynnloc->add(angmom, app);
         lmax = std::max(lmax, angmom);
         rmax = std::max(rmax, rf);
         numnonloc++;
       }
       if (mynnloc)
       {
         mynnloc->setLmax(lmax);
         mynnloc->setRmax(rmax);
         app_log() << "    Maximum cutoff of NonLocalECP " << rmax << std::endl;
       }
     }
     fin.close();
     if (mynnloc)
     {
       int numsgridpts   = 0;
       std::string fname = species + ".sgr";
       std::ifstream fin(fname.c_str(), std::ios_base::in);
       if (!fin)
       {
         app_error() << "Could not open file " << fname << std::endl;
         exit(-1);
       }
       PosType xyz;
       RealType weight;
       while (fin >> xyz >> weight)
       {
         mynnloc->addknot(xyz, weight);
         numsgridpts++;
       }
       //cout << "Spherical grid : " << numsgridpts << " points" << std::endl;
       mynnloc->resize_warrays(numsgridpts, numnonloc, lmax);
       nonLocalPot[ig] = std::move(mynnloc);
     }
   } //species
 }

◆ useXmlFormat()

void useXmlFormat ( xmlNodePtr cur )

Definition at line 198 of file ECPotentialBuilder.cpp.

Referenced by ECPotentialBuilder::put().

 {
   cur = cur->children;
   while (cur != NULL)
   {
     std::string cname((const char*)cur->name);
     if (cname == "pseudo")
     {
       std::string href("none");
       std::string ionName("none");
       std::string format("xml");
       int nrule  = -1;
       int llocal = -1;
       bool disable_randomize_grid;
       //RealType rc(2.0);//use 2 Bohr
       OhmmsAttributeSet hAttrib;
       hAttrib.add(href, "href");
       hAttrib.add(ionName, "elementType");
       hAttrib.add(ionName, "symbol");
       hAttrib.add(format, "format");
       hAttrib.add(nrule, "nrule");
       hAttrib.add(llocal, "l-local");
       hAttrib.add(disable_randomize_grid, "disable_randomize_grid", {false, true});
       //hAttrib.add(rc,"cutoff");
       hAttrib.put(cur);
       SpeciesSet& ion_species(IonConfig.getSpeciesSet());
       int speciesIndex      = ion_species.findSpecies(ionName);
       int chargeIndex       = ion_species.findAttribute("charge");
       int AtomicNumberIndex = ion_species.findAttribute("atomicnumber");
       if (AtomicNumberIndex == -1)
         AtomicNumberIndex = ion_species.findAttribute("atomic_number");
       bool success = false;
       if (speciesIndex < ion_species.getTotalNum())
       {
         app_log() << std::endl << "  Adding pseudopotential for " << ionName << std::endl;
 
         //Use simpsons rule for spin integral if not using exact spin integration
         int srule = use_exact_spin ? 0 : 8;
         ECPComponentBuilder ecp(ionName, myComm, nrule, llocal, srule);
         if (format == "xml")
         {
           if (href == "none")
           {
             success = ecp.put(cur);
           }
           else
           {
             success = ecp.parse(href, cur);
           }
         }
         else if (format == "casino")
         {
           //success=ecp.parseCasino(href,rc);
           success = ecp.parseCasino(href, cur);
         }
         if (success)
         {
           if (OHMMS::Controller->rank() == 0)
             ecp.printECPTable();
           if (ecp.pp_loc)
           {
             localPot[speciesIndex]  = std::move(ecp.pp_loc);
             localZeff[speciesIndex] = ecp.Zeff;
             hasLocalPot             = true;
           }
           if (ecp.pp_nonloc)
           {
             if (disable_randomize_grid)
               app_warning() << "NLPP grid randomization is turned off. This setting should only be used for testing."
                             << std::endl;
             ecp.pp_nonloc->set_randomize_grid(!disable_randomize_grid);
             hasNonLocalPot            = true;
             nonLocalPot[speciesIndex] = std::move(ecp.pp_nonloc);
           }
           if (ecp.pp_so)
           {
             hasSOPot            = true;
             soPot[speciesIndex] = std::move(ecp.pp_so);
           }
           if (ecp.pp_L2)
           {
             hasL2Pot            = true;
             L2Pot[speciesIndex] = std::move(ecp.pp_L2);
           }
           if (chargeIndex == -1)
           {
             app_error() << "  Ion species " << ionName << " needs parameter \'charge\'" << std::endl;
             success = false;
           }
           else
           {
             RealType ion_charge = ion_species(chargeIndex, speciesIndex);
             if (std::fabs(ion_charge - ecp.Zeff) > 1e-4)
             {
               app_error() << "  Ion species " << ionName << " charge " << ion_charge << " pseudopotential charge "
                           << ecp.Zeff << " mismatch!" << std::endl;
               success = false;
             }
           }
           if (AtomicNumberIndex == -1)
           {
             app_error() << "  Ion species " << ionName << " needs parameter \'atomicnumber\'" << std::endl;
             success = false;
           }
           else
           {
             int atomic_number = ion_species(AtomicNumberIndex, speciesIndex);
             if (atomic_number != ecp.AtomicNumber)
             {
               app_error() << "  Ion species " << ionName << " atomicnumber " << atomic_number
                           << " pseudopotential atomic-number " << ecp.AtomicNumber << " mismatch!" << std::endl;
               success = false;
             }
           }
         }
       }
       else
       {
         app_error() << "  Ion species " << ionName << " is not found." << std::endl;
       }
       if (!success)
       {
         app_error() << "  Failed to add pseudopotential for element " << ionName << std::endl;
         myComm->barrier_and_abort("ECPotentialBuilder::useXmlFormat failed!");
       }
     }
     cur = cur->next;
   }
 }

Member Data Documentation

◆ hasL2Pot

bool hasL2Pot

Definition at line 35 of file ECPotentialBuilder.h.

Referenced by ECPotentialBuilder::put(), and ECPotentialBuilder::useXmlFormat().

◆ hasLocalPot

bool hasLocalPot

Definition at line 32 of file ECPotentialBuilder.h.

Referenced by ECPotentialBuilder::put(), ECPotentialBuilder::useSimpleTableFormat(), and ECPotentialBuilder::useXmlFormat().

◆ hasNonLocalPot

bool hasNonLocalPot

Definition at line 33 of file ECPotentialBuilder.h.

Referenced by ECPotentialBuilder::put(), ECPotentialBuilder::useSimpleTableFormat(), and ECPotentialBuilder::useXmlFormat().

◆ hasSOPot

bool hasSOPot

Definition at line 34 of file ECPotentialBuilder.h.

Referenced by ECPotentialBuilder::put(), and ECPotentialBuilder::useXmlFormat().

◆ IonConfig

ParticleSet& IonConfig

Definition at line 39 of file ECPotentialBuilder.h.

Referenced by ECPotentialBuilder::put(), ECPotentialBuilder::useSimpleTableFormat(), and ECPotentialBuilder::useXmlFormat().

◆ L2Pot

std::vector<std::unique_ptr<L2RadialPotential> > L2Pot

Definition at line 47 of file ECPotentialBuilder.h.

Referenced by ECPotentialBuilder::put(), and ECPotentialBuilder::useXmlFormat().

◆ localPot

std::vector<std::unique_ptr<RadialPotentialType> > localPot

Definition at line 44 of file ECPotentialBuilder.h.

Referenced by ECPotentialBuilder::put(), ECPotentialBuilder::useSimpleTableFormat(), and ECPotentialBuilder::useXmlFormat().

◆ localZeff

std::vector<RealType> localZeff

Definition at line 43 of file ECPotentialBuilder.h.

Referenced by ECPotentialBuilder::put(), and ECPotentialBuilder::useXmlFormat().

◆ nonLocalPot

std::vector<std::unique_ptr<NonLocalECPComponent> > nonLocalPot

Definition at line 45 of file ECPotentialBuilder.h.

Referenced by ECPotentialBuilder::put(), ECPotentialBuilder::useSimpleTableFormat(), and ECPotentialBuilder::useXmlFormat().

◆ soPot

std::vector<std::unique_ptr<SOECPComponent> > soPot

Definition at line 46 of file ECPotentialBuilder.h.

Referenced by ECPotentialBuilder::put(), and ECPotentialBuilder::useXmlFormat().

◆ targetH

QMCHamiltonian& targetH

Definition at line 38 of file ECPotentialBuilder.h.

Referenced by ECPotentialBuilder::put().

◆ targetPsi

TrialWaveFunction& targetPsi

Definition at line 41 of file ECPotentialBuilder.h.

Referenced by ECPotentialBuilder::put().

◆ targetPtcl

ParticleSet& targetPtcl

Definition at line 40 of file ECPotentialBuilder.h.

Referenced by ECPotentialBuilder::put().

◆ use_exact_spin

bool use_exact_spin

Definition at line 36 of file ECPotentialBuilder.h.

Referenced by ECPotentialBuilder::put(), and ECPotentialBuilder::useXmlFormat().

The documentation for this struct was generated from the following files:

/home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCHamiltonians/ECPotentialBuilder.h
/home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCHamiltonians/ECPotentialBuilder.cpp

Public Types

Public Member Functions

Public Attributes

Additional Inherited Members

Detailed Description

Member Typedef Documentation

◆ GridType

◆ RadialPotentialType

Constructor & Destructor Documentation

◆ ECPotentialBuilder()

◆ ~ECPotentialBuilder()

Member Function Documentation

◆ put()

◆ useSimpleTableFormat()

◆ useXmlFormat()

Member Data Documentation

◆ hasL2Pot

◆ hasLocalPot

◆ hasNonLocalPot

◆ hasSOPot

◆ IonConfig

◆ L2Pot

◆ localPot

◆ localZeff

◆ nonLocalPot

◆ soPot

◆ targetH

◆ targetPsi

◆ targetPtcl

◆ use_exact_spin