SlaterCombo< T > Struct Template Reference

Collaboration diagram for SlaterCombo< T >:

Public Types
using	real_type = T
using	Component_t = GenericSTO< T >

Public Member Functions
	SlaterCombo (int l=0, bool normalized=true, const char *node_name="radfunc", const char *exp_name="exponent", const char *c_name="contraction")
real_type	f (real_type r)
real_type	df (real_type r)
real_type	evaluate (real_type r, real_type rinv)
void	evaluateAll (real_type r, real_type rinv)
void	evaluateWithThirdDeriv (real_type r, real_type rinv)
bool	putBasisGroup (xmlNodePtr cur)
bool	putBasisGroupH5 (hdf_archive &hin, Communicate &myComm)

Public Attributes
int	L
bool	Normalized
std::string	nodeName
std::string	expName
std::string	coeffName
std::vector< xmlNodePtr >	InParam
std::vector< Component_t >	sset
real_type	Y
real_type	dY
real_type	d2Y
real_type	d3Y

Detailed Description

template<class T>
struct qmcplusplus::SlaterCombo< T >

Definition at line 24 of file SlaterBasisSet.h.

Member Typedef Documentation

Component_t

using Component_t = GenericSTO<T>

Definition at line 28 of file SlaterBasisSet.h.

real_type

using real_type = T

Definition at line 27 of file SlaterBasisSet.h.

Constructor & Destructor Documentation

SlaterCombo()

SlaterCombo ( int  l = 0, bool  normalized = true, const char *  node_name = "radfunc", const char *  exp_name = "exponent", const char *  c_name = "contraction"  )

explicit

Definition at line 129 of file SlaterBasisSet.h.

    : L(l), Normalized(normalized), nodeName(node_name), expName(exp_name), coeffName(c_name)
{}

Member Function Documentation

df()

real_type df ( real_type  r )

inline

Definition at line 59 of file SlaterBasisSet.h.

References SlaterCombo< T >::sset.

  {
    real_type res = 0;
    typename std::vector<Component_t>::iterator it(sset.begin());
    typename std::vector<Component_t>::iterator it_end(sset.end());
    while (it != it_end)
    {
      res += (*it).df(r);
      ++it;
    }
    return res;
  }

evaluate()

real_type evaluate ( real_type  r, real_type  rinv  )

inline

Definition at line 72 of file SlaterBasisSet.h.

References SlaterCombo< T >::d2Y, SlaterCombo< T >::dY, SlaterCombo< T >::sset, and SlaterCombo< T >::Y.

  {
    Y   = 0.0;
    dY  = 0.0;
    d2Y = 0.0;
    typename std::vector<Component_t>::iterator it(sset.begin()), it_end(sset.end());
    while (it != it_end)
    {
      Y += (*it).evaluate(r, rinv);
      ++it;
    }
    return Y;
  }

evaluateAll()

void evaluateAll ( real_type  r, real_type  rinv  )

inline

Definition at line 86 of file SlaterBasisSet.h.

References SlaterCombo< T >::d2Y, SlaterCombo< T >::dY, SlaterCombo< T >::sset, and SlaterCombo< T >::Y.

  {
    Y   = 0.0;
    dY  = 0.0;
    d2Y = 0.0;
    real_type du, d2u;
    typename std::vector<Component_t>::iterator it(sset.begin()), it_end(sset.end());
    while (it != it_end)
    {
      Y += (*it).evaluate(r, rinv, du, d2u);
      dY += du;
      d2Y += d2u;
      ++it;
    }
  }

evaluateWithThirdDeriv()

void evaluateWithThirdDeriv ( real_type  r, real_type  rinv  )

inline

Definition at line 102 of file SlaterBasisSet.h.

References SlaterCombo< T >::d2Y, SlaterCombo< T >::d3Y, SlaterCombo< T >::dY, SlaterCombo< T >::sset, and SlaterCombo< T >::Y.

  {
    Y   = 0.0;
    dY  = 0.0;
    d2Y = 0.0;
    d3Y = 0.0;
    real_type du, d2u, d3u;
    typename std::vector<Component_t>::iterator it(sset.begin()), it_end(sset.end());
    while (it != it_end)
    {
      Y += (*it).evaluate(r, rinv, du, d2u, d3u);
      dY += du;
      d2Y += d2u;
      d3Y += d3u;
      ++it;
    }
  }

f()

real_type f ( real_type  r )

inline

Definition at line 46 of file SlaterBasisSet.h.

References SlaterCombo< T >::sset.

  {
    real_type res = 0;
    typename std::vector<Component_t>::iterator it(sset.begin());
    typename std::vector<Component_t>::iterator it_end(sset.end());
    while (it != it_end)
    {
      res += (*it).f(r);
      ++it;
    }
    return res;
  }

putBasisGroup()

bool putBasisGroup

(

xmlNodePtr

cur

)

Definition at line 134 of file SlaterBasisSet.h.

References OhmmsAttributeSet::add(), LOGMSG, and OhmmsAttributeSet::put().

Referenced by RadialOrbitalSetBuilder< COT >::addSlater().

{
  cur = cur->children;
  while (cur != NULL)
  {
    std::string cname((const char*)cur->name);
    if (cname == "radfunc" || cname == "Rnl")
    {
      real_type zeta(1.0), c(1.0);
      int qN = 1;
      OhmmsAttributeSet radAttrib;
      radAttrib.add(zeta, expName);
      radAttrib.add(zeta, "alpha");
      radAttrib.add(c, coeffName);
      radAttrib.add(zeta, "c");
      radAttrib.add(qN, "node");
      radAttrib.add(qN, "n");
      radAttrib.put(cur);
      if (Normalized)
      {
        //z is not right
        sset.push_back(Component_t(qN - 1, zeta, c));
        LOGMSG(" Slater Component (n,zeta,c)= " << qN - 1 << " " << zeta << " " << c)
      }
      else
      {
        STONorm<T> anorm(qN);
        //multiply a normalization factor to the contraction factor
        //anorm(n,\zeta) = 1/\sqrt((2n+2)!/(2*\zeta)^{2*n+3))
        c *= anorm(qN - 1, zeta);
        sset.push_back(Component_t(qN - L - 1, zeta, c));
        LOGMSG(" Slater Component (n,zeta,c)= " << qN << " " << zeta << " " << c)
      }
    }
    cur = cur->next;
  }
  //reset();
  return true;
}

putBasisGroupH5()

bool putBasisGroupH5 ( hdf_archive &  hin, Communicate &  myComm  )

inline

Definition at line 121 of file SlaterBasisSet.h.

References APP_ABORT.

  {
    APP_ABORT(" Error: Slater Orbitals with HDF5 not implemented. Please contact developers. Aborting.\n");
    return true;
  }

Member Data Documentation

coeffName

std::string coeffName

Definition at line 35 of file SlaterBasisSet.h.

d2Y

real_type d2Y

Definition at line 38 of file SlaterBasisSet.h.

Referenced by SlaterCombo< T >::evaluate(), SlaterCombo< T >::evaluateAll(), and SlaterCombo< T >::evaluateWithThirdDeriv().

d3Y

real_type d3Y

Definition at line 38 of file SlaterBasisSet.h.

Referenced by SlaterCombo< T >::evaluateWithThirdDeriv().

dY

real_type dY

Definition at line 38 of file SlaterBasisSet.h.

Referenced by SlaterCombo< T >::evaluate(), SlaterCombo< T >::evaluateAll(), and SlaterCombo< T >::evaluateWithThirdDeriv().

expName

std::string expName

Definition at line 34 of file SlaterBasisSet.h.

InParam

std::vector<xmlNodePtr> InParam

Definition at line 36 of file SlaterBasisSet.h.

L

int L

Definition at line 30 of file SlaterBasisSet.h.

nodeName

std::string nodeName

Definition at line 33 of file SlaterBasisSet.h.

Normalized

bool Normalized

Definition at line 31 of file SlaterBasisSet.h.

sset

std::vector<Component_t> sset

Definition at line 37 of file SlaterBasisSet.h.

Referenced by SlaterCombo< T >::df(), SlaterCombo< T >::evaluate(), SlaterCombo< T >::evaluateAll(), SlaterCombo< T >::evaluateWithThirdDeriv(), and SlaterCombo< T >::f().

Y

real_type Y

Definition at line 38 of file SlaterBasisSet.h.

Referenced by SlaterCombo< T >::evaluate(), SlaterCombo< T >::evaluateAll(), and SlaterCombo< T >::evaluateWithThirdDeriv().

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

• /home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/Numerics/SlaterBasisSet.h