nnp::SymGrpExpAngn Class Reference

Angular symmetry function group (type 3) More...

#include <SymGrpExpAngn.h>

Inheritance diagram for nnp::SymGrpExpAngn:

Collaboration diagram for nnp::SymGrpExpAngn:

Public Member Functions
	SymGrpExpAngn (ElementMap const &elementMap)
	Constructor, sets type = 3. More...
virtual bool	operator== (SymGrp const &rhs) const
	Overload == operator. More...
virtual bool	operator< (SymGrp const &rhs) const
	Overload < operator. More...
virtual bool	addMember (SymFnc const *const symmetryFunction)
	Potentially add a member to group. More...
virtual void	sortMembers ()
	Sort member symmetry functions. More...
virtual void	calculate (Atom &atom, bool const derivatives) const
	Calculate all symmetry functions of this group for one atom. More...
Public Member Functions inherited from nnp::SymGrpBaseExpAng
virtual void	setScalingFactors ()
	Fill scalingFactors with values from member symmetry functions. More...
virtual std::vector< std::string >	parameterLines () const
	Give symmetry function group parameters on multiple lines. More...
Public Member Functions inherited from nnp::SymGrpBaseCutoff
double	getRc () const
	Get private rc member variable. More...
Public Member Functions inherited from nnp::SymGrp
virtual	~SymGrp ()
	Virtual destructor. More...
virtual bool	operator== (SymGrp const &rhs) const =0
	Overload == operator. More...
virtual bool	operator< (SymGrp const &rhs) const =0
	Overload < operator. More...
bool	operator!= (SymGrp const &rhs) const
	Overload != operator. More...
bool	operator> (SymGrp const &rhs) const
	Overload > operator. More...
bool	operator<= (SymGrp const &rhs) const
	Overload <= operator. More...
bool	operator>= (SymGrp const &rhs) const
	Overload >= operator. More...
virtual bool	addMember (SymFnc const *const symmetryFunction)=0
	Potentially add a member to group. More...
virtual void	sortMembers ()=0
	Sort member symmetry functions. More...
virtual void	setScalingFactors ()=0
	Fill scalingFactors with values from member symmetry functions. More...
virtual void	calculate (Atom &atom, bool const derivatives) const =0
	Calculate all symmetry functions of this group for one atom. More...
virtual std::vector< std::string >	parameterLines () const =0
	Give symmetry function group parameters on multiple lines. More...
void	setIndex (std::size_t index)
	Set private index member variable. More...
std::size_t	getIndex () const
	Get private index member variable. More...
std::size_t	getType () const
	Get private type member variable. More...
std::size_t	getEc () const
	Get private ec member variable. More...

Private Member Functions
virtual std::vector< SymFncBaseExpAng const * >	getMembers () const
	Get symmetry function members. More...

Private Attributes
std::vector< SymFncExpAngn const * >	members
	Vector of all group member pointers. More...

Additional Inherited Members
Protected Types inherited from nnp::SymGrp
typedef std::map< std::string, std::pair< std::string, std::string > >	PrintFormat
typedef std::vector< std::string >	PrintOrder
Protected Member Functions inherited from nnp::SymGrpBaseExpAng
	SymGrpBaseExpAng (std::size_t type, ElementMap const &elementMap)
	Constructor, sets type. More...
virtual std::vector< SymFncBaseExpAng const * >	getMembers () const =0
	Get symmetry function members. More...
Protected Member Functions inherited from nnp::SymGrpBaseCutoff
	SymGrpBaseCutoff (std::size_t type, ElementMap const &elementMap)
	Constructor, sets type. More...
Protected Member Functions inherited from nnp::SymGrp
	SymGrp (std::size_t type, ElementMap const &elementMap)
	Constructor, sets type. More...
std::string	getPrintFormatCommon () const
	Get common parameter line format string. More...
std::string	getPrintFormatMember () const
	Get member parameter line format string. More...
Static Protected Member Functions inherited from nnp::SymGrp
static PrintFormat const	initializePrintFormat ()
	Initialize static print format map for all possible parameters. More...
static PrintOrder const	initializePrintOrder ()
	Initialize static print order vector for all possible parameters. More...
Protected Attributes inherited from nnp::SymGrpBaseExpAng
std::size_t	e1
	Element index of neighbor atom 1 (common feature). More...
std::size_t	e2
	Element index of neighbor atom 2 (common feature). More...
std::vector< bool >	calculateExp
	Vector indicating whether exponential term needs to be calculated. More...
std::vector< double >	factorNorm
	Vector containing precalculated normalizing factor for each zeta. More...
std::vector< double >	factorDeriv
	Vector containing precalculated normalizing factor for derivatives. More...
std::vector< bool >	useIntegerPow
	Vector containing values of all member symmetry functions. More...
std::vector< int >	zetaInt
	Vector containing values of all member symmetry functions. More...
std::vector< double >	eta
	Vector containing values of all member symmetry functions. More...
std::vector< double >	zeta
	Vector containing values of all member symmetry functions. More...
std::vector< double >	lambda
	Vector containing values of all member symmetry functions. More...
std::vector< double >	zetaLambda
	Vector containing values of all member symmetry functions. More...
std::vector< double >	rs
	Vector containing values of all member symmetry functions. More...
Protected Attributes inherited from nnp::SymGrpBaseCutoff
double	rc
	Cutoff radius \(r_c\) (common feature). More...
double	cutoffAlpha
	Cutoff function parameter \(\alpha\) (common feature). More...
std::string	subtype
	Subtype string (specifies cutoff type) (common feature). More...
CutoffFunction	fc
	Cutoff function used by this symmetry function group. More...
CutoffFunction::CutoffType	cutoffType
	Cutoff type used by this symmetry function group (common feature). More...
Protected Attributes inherited from nnp::SymGrp
std::size_t	type
	Symmetry function type. More...
ElementMap	elementMap
	Copy of element map. More...
std::size_t	index
	Symmetry function group index. More...
std::size_t	ec
	Element index of center atom (common feature). More...
double	convLength
	Data set normalization length conversion factor. More...
std::vector< size_t >	memberIndex
	Vector containing indices of all member symmetry functions. More...
std::vector< double >	scalingFactors
	Scaling factors of all member symmetry functions. More...
std::set< std::string >	parametersCommon
	Set of common parameters IDs. More...
std::set< std::string >	parametersMember
	Set of common parameters IDs. More...
std::vector< std::vector< std::size_t > >	memberIndexPerElement
	Vector containing per-element indices of all member symmetry functions. More...
Static Protected Attributes inherited from nnp::SymGrp
static PrintFormat const	printFormat = initializePrintFormat()
	Map of parameter format strings and empty strings. More...
static PrintOrder const	printOrder = initializePrintOrder()
	Vector of parameters in order of printing. More...

Detailed Description

Angular symmetry function group (type 3)

\[ G^3_i = 2^{1-\zeta} \sum_{\substack{j,k\neq i \\ j < k}} \left( 1 + \lambda \cos \theta_{ijk} \right)^\zeta \mathrm{e}^{-\eta( (r_{ij}-r_s)^2 + (r_{ik}-r_s)^2 + (r_{jk}-r_s)^2 ) } f_c(r_{ij}) f_c(r_{ik}) f_c(r_{jk}) \]

Common features:

• element of central atom
• element of neighbor atom 1
• element of neighbor atom 2
• cutoff type
• \(r_c\)
• \(\alpha\)

Definition at line 50 of file SymGrpExpAngn.h.

Constructor & Destructor Documentation

SymGrpExpAngn()

SymGrpExpAngn::SymGrpExpAngn

(

ElementMap const &

elementMap

)

Constructor, sets type = 3.

Definition at line 30 of file SymGrpExpAngn.cpp.

                                                         :
    SymGrpBaseExpAng(3, elementMap)
{
}

Member Function Documentation

operator==()

bool SymGrpExpAngn::operator== ( SymGrp const &  rhs ) const

virtual

Overload == operator.

Implements nnp::SymGrp.

Definition at line 35 of file SymGrpExpAngn.cpp.

{
    if (ec   != rhs.getEc()  ) return false;
    if (type != rhs.getType()) return false;
    SymGrpExpAngn const& c = dynamic_cast<SymGrpExpAngn const&>(rhs);
    if (cutoffType  != c.cutoffType ) return false;
    if (cutoffAlpha != c.cutoffAlpha) return false;
    if (rc          != c.rc         ) return false;
    if (e1          != c.e1         ) return false;
    if (e2          != c.e2         ) return false;
    return true;
}

References nnp::SymGrpBaseCutoff::cutoffAlpha, nnp::SymGrpBaseCutoff::cutoffType, nnp::SymGrpBaseExpAng::e1, nnp::SymGrpBaseExpAng::e2, nnp::SymGrp::ec, nnp::SymGrp::getEc(), nnp::SymGrp::getType(), nnp::SymGrpBaseCutoff::rc, and nnp::SymGrp::type.

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operator<()

bool SymGrpExpAngn::operator< ( SymGrp const &  rhs ) const

virtual

Overload < operator.

Implements nnp::SymGrp.

Definition at line 48 of file SymGrpExpAngn.cpp.

{
    if      (ec   < rhs.getEc()  ) return true;
    else if (ec   > rhs.getEc()  ) return false;
    if      (type < rhs.getType()) return true;
    else if (type > rhs.getType()) return false;
    SymGrpExpAngn const& c = dynamic_cast<SymGrpExpAngn const&>(rhs);
    if      (cutoffType  < c.cutoffType ) return true;
    else if (cutoffType  > c.cutoffType ) return false;
    if      (cutoffAlpha < c.cutoffAlpha) return true;
    else if (cutoffAlpha > c.cutoffAlpha) return false;
    if      (rc          < c.rc         ) return true;
    else if (rc          > c.rc         ) return false;
    if      (e1          < c.e1         ) return true;
    else if (e1          > c.e1         ) return false;
    if      (e2          < c.e2         ) return true;
    else if (e2          > c.e2         ) return false;
    return false;
}

References nnp::SymGrpBaseCutoff::cutoffAlpha, nnp::SymGrpBaseCutoff::cutoffType, nnp::SymGrpBaseExpAng::e1, nnp::SymGrpBaseExpAng::e2, nnp::SymGrp::ec, nnp::SymGrp::getEc(), nnp::SymGrp::getType(), nnp::SymGrpBaseCutoff::rc, and nnp::SymGrp::type.

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addMember()

bool SymGrpExpAngn::addMember ( SymFnc const *const  symmetryFunction )

virtual

Potentially add a member to group.

Parameters

[in]

symmetryFunction

Candidate symmetry function.

Returns

If addition was successful.

If symmetry function is compatible with common feature list its pointer will be added to members.

Implements nnp::SymGrp.

Definition at line 68 of file SymGrpExpAngn.cpp.

{
    if (symmetryFunction->getType() != type) return false;
 
    SymFncExpAngn const* sf =
        dynamic_cast<SymFncExpAngn const*>(symmetryFunction);
 
    if (members.empty())
    {
        cutoffType  = sf->getCutoffType();
        subtype     = sf->getSubtype();
        cutoffAlpha = sf->getCutoffAlpha();
        ec          = sf->getEc();
        rc          = sf->getRc();
        e1          = sf->getE1();
        e2          = sf->getE2();
        convLength  = sf->getConvLength();
 
        fc.setCutoffType(cutoffType);
        fc.setCutoffRadius(rc);
        fc.setCutoffParameter(cutoffAlpha);
    }
 
    if (sf->getCutoffType()  != cutoffType ) return false;
    if (sf->getCutoffAlpha() != cutoffAlpha) return false;
    if (sf->getEc()          != ec         ) return false;
    if (sf->getRc()          != rc         ) return false;
    if (sf->getE1()          != e1         ) return false;
    if (sf->getE2()          != e2         ) return false;
    if (sf->getConvLength()  != convLength )
    {
        throw runtime_error("ERROR: Unable to add symmetry function members "
                            "with different conversion factors.\n");
    }
 
    members.push_back(sf);
 
    return true;
}

References nnp::SymGrp::convLength, nnp::SymGrpBaseCutoff::cutoffAlpha, nnp::SymGrpBaseCutoff::cutoffType, nnp::SymGrpBaseExpAng::e1, nnp::SymGrpBaseExpAng::e2, nnp::SymGrp::ec, nnp::SymGrpBaseCutoff::fc, nnp::SymFnc::getConvLength(), nnp::SymFncBaseCutoff::getCutoffAlpha(), nnp::SymFncBaseCutoff::getCutoffType(), nnp::SymFncBaseExpAng::getE1(), nnp::SymFncBaseExpAng::getE2(), nnp::SymFnc::getEc(), nnp::SymFnc::getRc(), nnp::SymFncBaseCutoff::getSubtype(), nnp::SymFnc::getType(), members, nnp::SymGrpBaseCutoff::rc, nnp::CutoffFunction::setCutoffParameter(), nnp::CutoffFunction::setCutoffRadius(), nnp::CutoffFunction::setCutoffType(), nnp::SymGrpBaseCutoff::subtype, and nnp::SymGrp::type.

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sortMembers()

void SymGrpExpAngn::sortMembers ( )

virtual

Sort member symmetry functions.

Also allocate and precalculate additional stuff.

Implements nnp::SymGrp.

Definition at line 108 of file SymGrpExpAngn.cpp.

{
    sort(members.begin(),
         members.end(),
         comparePointerTargets<SymFncExpAngn const>);
 
    // Members are now sorted with eta changing the slowest.
    for (size_t i = 0; i < members.size(); i++)
    {
        factorNorm.push_back(pow(2.0, 1.0 - members[i]->getZeta()));
        factorDeriv.push_back(2.0 * members[i]->getEta() /
                              members[i]->getZeta() / members[i]->getLambda());
        if (i == 0)
        {
            calculateExp.push_back(true);
        }
        else
        {
            if ( members[i - 1]->getEta() != members[i]->getEta() ||
                 members[i - 1]->getRs()  != members[i]->getRs() )
            {
                calculateExp.push_back(true);
            }
            else
            {
                calculateExp.push_back(false);
            }
        }
        useIntegerPow.push_back(members[i]->getUseIntegerPow());
        memberIndex.push_back(members[i]->getIndex());
        zetaInt.push_back(members[i]->getZetaInt());
        eta.push_back(members[i]->getEta());
        rs.push_back(members[i]->getRs());
        zeta.push_back(members[i]->getZeta());
        lambda.push_back(members[i]->getLambda());
        zetaLambda.push_back(members[i]->getZeta() * members[i]->getLambda());
        memberIndexPerElement.push_back(members[i]->getIndexPerElement());
    }
 
    return;
}

References nnp::SymGrpBaseExpAng::calculateExp, nnp::SymGrpBaseExpAng::eta, nnp::SymGrpBaseExpAng::factorDeriv, nnp::SymGrpBaseExpAng::factorNorm, nnp::SymGrp::getIndex(), nnp::SymGrpBaseExpAng::lambda, nnp::SymGrp::memberIndex, nnp::SymGrp::memberIndexPerElement, members, nnp::SymGrpBaseExpAng::rs, nnp::SymGrpBaseExpAng::useIntegerPow, nnp::SymGrpBaseExpAng::zeta, nnp::SymGrpBaseExpAng::zetaInt, and nnp::SymGrpBaseExpAng::zetaLambda.

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calculate()

void SymGrpExpAngn::calculate ( Atom &  atom, bool const  derivatives  ) const

virtual

Calculate all symmetry functions of this group for one atom.

Parameters

[in,out]	atom	Atom for which symmetry functions are caluclated.
[in]	derivatives	If also symmetry function derivatives will be calculated and saved.

Implements nnp::SymGrp.

Definition at line 156 of file SymGrpExpAngn.cpp.

{
#ifndef N2P2_NO_SF_CACHE
    // Can use cache indices of any member because this group is defined via
    // identical symmetry function type, neighbors and cutoff functions.
    auto cacheIndices = members.at(0)->getCacheIndices();
#endif
    double* result = new double[members.size()];
    for (size_t l = 0; l < members.size(); ++l)
    {
        result[l] = 0.0;
    }
 
    double const rc2 = rc * rc;
    size_t numNeighbors = atom.numNeighbors;
    // Prevent problematic condition in loop test below (j < numNeighbors - 1).
    if (numNeighbors == 0) numNeighbors = 1;
 
    for (size_t j = 0; j < numNeighbors - 1; j++)
    {
        Atom::Neighbor& nj = atom.neighbors[j];
        size_t const nej = nj.element;
        double const rij = nj.d;
        if ((e1 == nej || e2 == nej) && rij < rc)
        {
            double const r2ij = rij * rij;
 
            // Calculate cutoff function and derivative.
            double pfcij;
            double pdfcij;
#ifndef N2P2_NO_SF_CACHE
            if (cacheIndices[nej].size() == 0) fc.fdf(rij, pfcij, pdfcij);
            else
            {
                double& cfc = nj.cache[cacheIndices[nej][0]];
                double& cdfc = nj.cache[cacheIndices[nej][1]];
                if (cfc < 0) fc.fdf(rij, cfc, cdfc);
                pfcij = cfc;
                pdfcij = cdfc;
            }
#else
            fc.fdf(rij, pfcij, pdfcij);
#endif
            // SIMPLE EXPRESSIONS:
            //Vec3D const drij(atom.neighbors[j].dr);
            //double const* const dr1 = drij.r;
            double const* const dr1 = nj.dr.r;
 
            for (size_t k = j + 1; k < numNeighbors; k++)
            {
                Atom::Neighbor& nk = atom.neighbors[k];
                size_t const nek = nk.element;
                if ((e1 == nej && e2 == nek) ||
                    (e2 == nej && e1 == nek))
                {
                    double const rik = nk.d;
                    if (rik < rc)
                    {
                        // SIMPLE EXPRESSIONS:
                        //Vec3D const drjk(atom.neighbors[k].dr
                        //               - atom.neighbors[j].dr);
                        //double rjk = drjk.norm2();
                        double const* const dr2 = nk.dr.r;
                        double dr3[3];
                        dr3[0] = dr2[0] - dr1[0];
                        dr3[1] = dr2[1] - dr1[1];
                        dr3[2] = dr2[2] - dr1[2];
                        double rjk = dr3[0] * dr3[0]
                                   + dr3[1] * dr3[1]
                                   + dr3[2] * dr3[2];
                        if (rjk < rc2)
                        {
                            // Energy calculation.
                            double pfcik;
                            double pdfcik;
#ifndef N2P2_NO_SF_CACHE
                            if (cacheIndices[nek].size() == 0)
                            {
                                fc.fdf(rik, pfcik, pdfcik);
                            }
                            else
                            {
                                double& cfc = nk.cache[cacheIndices[nek][0]];
                                double& cdfc = nk.cache[cacheIndices[nek][1]];
                                if (cfc < 0) fc.fdf(rik, cfc, cdfc);
                                pfcik = cfc;
                                pdfcik = cdfc;
                            }
#else
                            fc.fdf(rik, pfcik, pdfcik);
#endif
                            rjk = sqrt(rjk);
 
                            double pfcjk;
                            double pdfcjk;
                            fc.fdf(rjk, pfcjk, pdfcjk);
 
                            // SIMPLE EXPRESSIONS:
                            //Vec3D const drik(atom.neighbors[k].dr);
                            //double const* const dr2 = drik.r;
                            //double const* const dr3 = drjk.r;
                            double const rinvijik = 1.0 / rij / rik;
                            // SIMPLE EXPRESSIONS:
                            //double const costijk = (drij * drik) * rinvijik;
                            double const costijk = (dr1[0] * dr2[0] +
                                                    dr1[1] * dr2[1] +
                                                    dr1[2] * dr2[2]) * rinvijik;
                            double const pfc = pfcij * pfcik * pfcjk;
                            double const r2ik = rik * rik;
                            double const r2sum = r2ij + r2ik + rjk * rjk;
                            double const pr1 = pfcik * pfcjk * pdfcij / rij;
                            double const pr2 = pfcij * pfcjk * pdfcik / rik;
                            double const pr3 = pfcij * pfcik * pdfcjk / rjk;
                            double vexp = 0.0;
                            double rijs = 0.0;
                            double riks = 0.0;
                            double rjks = 0.0;
                            for (size_t l = 0; l < members.size(); ++l)
                            {
                                if (calculateExp[l])
                                {
                                    if (rs[l] > 0.0)
                                    {
                                        rijs = rij - rs[l];
                                        riks = rik - rs[l];
                                        rjks = rjk - rs[l];
                                        vexp = exp(-eta[l] * (rijs * rijs
                                                            + riks * riks
                                                            + rjks * rjks));
                                    }
                                    else
                                    {
                                        vexp = exp(-eta[l] * r2sum);
                                    }
                                }
                                double const plambda = 1.0
                                                     + lambda[l] * costijk;
                                double fg = vexp;
                                if (plambda <= 0.0) fg = 0.0;
                                else
                                {
                                    if (useIntegerPow[l])
                                    {
                                        fg *= pow_int(plambda, zetaInt[l] - 1);
                                    }
                                    else
                                    {
                                        fg *= pow(plambda, zeta[l] - 1.0);
                                    }
                                }
                                result[l] += fg * plambda * pfc;
 
                                // Force calculation.
                                if (!derivatives) continue;
                                fg *= factorNorm[l];
                                double const pfczl = pfc * zetaLambda[l];
                                double const p2etapl = plambda * factorDeriv[l];
                                double p1;
                                double p2;
                                double p3;
                                if (rs[l] > 0.0)
                                {
                                    p1 = fg * (pfczl * (rinvijik
                                       - costijk / r2ij - p2etapl
                                       * rijs / rij) + pr1 * plambda);
                                    p2 = fg * (pfczl * (rinvijik
                                       - costijk / r2ik - p2etapl
                                       * riks / rik) + pr2 * plambda);
                                    p3 = fg * (pfczl * (rinvijik
                                       + p2etapl * rjks / rjk)
                                       - pr3 * plambda);
                                }
                                else
                                {
                                    p1 = fg * (pfczl * (rinvijik - costijk
                                       / r2ij - p2etapl) + pr1 * plambda);
                                    p2 = fg * (pfczl * (rinvijik - costijk
                                       / r2ik - p2etapl) + pr2 * plambda);
                                    p3 = fg * (pfczl * (rinvijik + p2etapl)
                                       - pr3 * plambda);
                                }
 
                                // Save force contributions in Atom storage.
                                //
                                // SIMPLE EXPRESSIONS:
                                //size_t const li = members[l]->getIndex();
                                //atom.dGdr[li] += p1 * drij + p2 * drik;
                                //atom.neighbors[j].dGdr[li] -= p1 * drij
                                //                            + p3 * drjk;
                                //atom.neighbors[k].dGdr[li] -= p2 * drik
                                //                            - p3 * drjk;
 
                                double const p1drijx = p1 * dr1[0];
                                double const p1drijy = p1 * dr1[1];
                                double const p1drijz = p1 * dr1[2];
 
                                double const p2drikx = p2 * dr2[0];
                                double const p2driky = p2 * dr2[1];
                                double const p2drikz = p2 * dr2[2];
 
                                double const p3drjkx = p3 * dr3[0];
                                double const p3drjky = p3 * dr3[1];
                                double const p3drjkz = p3 * dr3[2];
 
#ifndef N2P2_FULL_SFD_MEMORY
                                size_t li = memberIndex[l];
#else
                                size_t const li = memberIndex[l];
#endif
                                double* dGdr = atom.dGdr[li].r;
                                dGdr[0] += p1drijx + p2drikx;
                                dGdr[1] += p1drijy + p2driky;
                                dGdr[2] += p1drijz + p2drikz;
 
#ifndef N2P2_FULL_SFD_MEMORY
                                li = memberIndexPerElement[l][nej];
#endif
                                dGdr = nj.dGdr[li].r;
                                dGdr[0] -= p1drijx + p3drjkx;
                                dGdr[1] -= p1drijy + p3drjky;
                                dGdr[2] -= p1drijz + p3drjkz;
 
#ifndef N2P2_FULL_SFD_MEMORY
                                li = memberIndexPerElement[l][nek];
#endif
                                dGdr = nk.dGdr[li].r;
                                dGdr[0] -= p2drikx - p3drjkx;
                                dGdr[1] -= p2driky - p3drjky;
                                dGdr[2] -= p2drikz - p3drjkz;
                            } // l
                        } // rjk <= rc
                    } // rik <= rc
                } // elem
            } // k
        } // rij <= rc
    } // j
 
    for (size_t l = 0; l < members.size(); ++l)
    {
        result[l] *= factorNorm[l] / scalingFactors[l];
        atom.G[memberIndex[l]] = members[l]->scale(result[l]);
    }
 
    delete[] result;
 
    return;
}

References nnp::Atom::Neighbor::cache, nnp::SymGrpBaseExpAng::calculateExp, nnp::Atom::Neighbor::d, nnp::Atom::Neighbor::dGdr, nnp::Atom::dGdr, nnp::Atom::Neighbor::dr, nnp::SymGrpBaseExpAng::e1, nnp::SymGrpBaseExpAng::e2, nnp::Atom::Neighbor::element, nnp::SymGrpBaseExpAng::eta, nnp::SymGrpBaseExpAng::factorDeriv, nnp::SymGrpBaseExpAng::factorNorm, nnp::SymGrpBaseCutoff::fc, nnp::CutoffFunction::fdf(), nnp::Atom::G, nnp::SymGrpBaseExpAng::lambda, nnp::SymGrp::memberIndex, nnp::SymGrp::memberIndexPerElement, members, nnp::Atom::neighbors, nnp::Atom::numNeighbors, nnp::pow_int(), nnp::Vec3D::r, nnp::SymGrpBaseCutoff::rc, nnp::SymGrpBaseExpAng::rs, nnp::SymGrp::scalingFactors, nnp::SymGrpBaseExpAng::useIntegerPow, nnp::SymGrpBaseExpAng::zeta, nnp::SymGrpBaseExpAng::zetaInt, and nnp::SymGrpBaseExpAng::zetaLambda.

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getMembers()

std::vector< SymFncBaseExpAng const * > nnp::SymGrpExpAngn::getMembers ( ) const

inlineprivatevirtual

Get symmetry function members.

Returns

Vector of pointers casted to base class.

Implements nnp::SymGrpBaseExpAng.

Definition at line 95 of file SymGrpExpAngn.h.

{
    std::vector<SymFncBaseExpAng const*> cast;
 
    for (auto p : members)
    {
        cast.push_back(dynamic_cast<SymFncBaseExpAng const*>(p));
    }
 
    return cast;
}

References members, and p.

Member Data Documentation

members

std::vector<SymFncExpAngn const*> nnp::SymGrpExpAngn::members

private

Vector of all group member pointers.

Definition at line 92 of file SymGrpExpAngn.h.

Referenced by addMember(), calculate(), getMembers(), and sortMembers().

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

• /home/runner/work/n2p2/n2p2/src/libnnp/SymGrpExpAngn.h
• /home/runner/work/n2p2/n2p2/src/libnnp/SymGrpExpAngn.cpp