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Public Member Functions | Public Attributes | List of all members
GaussianCombo< T >::BasicGaussian Struct Reference
+ Collaboration diagram for GaussianCombo< T >::BasicGaussian:

Public Member Functions

 BasicGaussian ()
 
 BasicGaussian (real_type sig, real_type c)
 
void reset (real_type sig, real_type c)
 
void reset ()
 
void setgrid (real_type r)
 
real_type f (real_type rr) const
 
real_type df (real_type r, real_type rr) const
 
real_type evaluate (real_type r, real_type rr, real_type &du, real_type &d2u)
 
real_type evaluate (real_type r, real_type rr, real_type &du, real_type &d2u, real_type &d3u)
 

Public Attributes

real_type Sigma
 
real_type Coeff
 
real_type MinusSigma
 
real_type CoeffP
 
real_type CoeffPP
 
real_type CoeffPPP1
 
real_type CoeffPPP2
 

Detailed Description

template<class T>
struct qmcplusplus::GaussianCombo< T >::BasicGaussian

Definition at line 33 of file GaussianBasisSet.h.

Constructor & Destructor Documentation

◆ BasicGaussian() [1/2]

BasicGaussian ( )
inline

Definition at line 43 of file GaussianBasisSet.h.

43 : Sigma(1.0), Coeff(1.0) {}

◆ BasicGaussian() [2/2]

BasicGaussian ( real_type  sig,
real_type  c 
)
inline

Definition at line 45 of file GaussianBasisSet.h.

References GaussianCombo< T >::BasicGaussian::reset().

45 { reset(sig, c); }

Member Function Documentation

◆ df()

real_type df ( real_type  r,
real_type  rr 
) const
inline

Definition at line 70 of file GaussianBasisSet.h.

References GaussianCombo< T >::BasicGaussian::CoeffP, qmcplusplus::exp(), and GaussianCombo< T >::BasicGaussian::MinusSigma.

Referenced by qmcplusplus::TEST_CASE().

70 { return CoeffP * r * std::exp(MinusSigma * rr); }
qmcplusplus::exp
MakeReturn< UnaryNode< FnExp, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t > >::Expression_t exp(const Vector< T1, C1 > &l)
Definition: OhmmsVectorOperators.h:80

◆ evaluate() [1/2]

real_type evaluate ( real_type  r,
real_type  rr,
real_type &  du,
real_type &  d2u 
)
inline

Definition at line 71 of file GaussianBasisSet.h.

References GaussianCombo< T >::BasicGaussian::Coeff, GaussianCombo< T >::BasicGaussian::CoeffP, GaussianCombo< T >::BasicGaussian::CoeffPP, qmcplusplus::exp(), and GaussianCombo< T >::BasicGaussian::MinusSigma.

Referenced by qmcplusplus::TEST_CASE().

72  {
73  real_type v = std::exp(MinusSigma * rr);
74  du += CoeffP * r * v;
75  d2u += (CoeffP + CoeffPP * rr) * v;
76  return Coeff * v;
77  }
qmcplusplus::exp
MakeReturn< UnaryNode< FnExp, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t > >::Expression_t exp(const Vector< T1, C1 > &l)
Definition: OhmmsVectorOperators.h:80
real_type
OHMMS_PRECISION real_type
Definition: test_gaussian_basis.cpp:21

◆ evaluate() [2/2]

real_type evaluate ( real_type  r,
real_type  rr,
real_type &  du,
real_type &  d2u,
real_type &  d3u 
)
inline

Definition at line 78 of file GaussianBasisSet.h.

References GaussianCombo< T >::BasicGaussian::Coeff, GaussianCombo< T >::BasicGaussian::CoeffP, GaussianCombo< T >::BasicGaussian::CoeffPP, GaussianCombo< T >::BasicGaussian::CoeffPPP1, GaussianCombo< T >::BasicGaussian::CoeffPPP2, qmcplusplus::exp(), and GaussianCombo< T >::BasicGaussian::MinusSigma.

79  {
80  real_type v = std::exp(MinusSigma * rr);
81  du += CoeffP * r * v;
82  d2u += (CoeffP + CoeffPP * rr) * v;
83  d3u += (CoeffPPP1 * r + CoeffPPP2 * r * rr) * v;
84  return Coeff * v;
85  }
qmcplusplus::exp
MakeReturn< UnaryNode< FnExp, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t > >::Expression_t exp(const Vector< T1, C1 > &l)
Definition: OhmmsVectorOperators.h:80
real_type
OHMMS_PRECISION real_type
Definition: test_gaussian_basis.cpp:21

◆ f()

real_type f ( real_type  rr) const
inline

Definition at line 69 of file GaussianBasisSet.h.

References GaussianCombo< T >::BasicGaussian::Coeff, qmcplusplus::exp(), and GaussianCombo< T >::BasicGaussian::MinusSigma.

Referenced by qmcplusplus::TEST_CASE().

69 { return Coeff * std::exp(MinusSigma * rr); }
qmcplusplus::exp
MakeReturn< UnaryNode< FnExp, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t > >::Expression_t exp(const Vector< T1, C1 > &l)
Definition: OhmmsVectorOperators.h:80

◆ reset() [1/2]

void reset ( real_type  sig,
real_type  c 
)
inline

Definition at line 47 of file GaussianBasisSet.h.

References GaussianCombo< T >::BasicGaussian::Coeff, GaussianCombo< T >::BasicGaussian::CoeffP, GaussianCombo< T >::BasicGaussian::CoeffPP, GaussianCombo< T >::BasicGaussian::CoeffPPP1, GaussianCombo< T >::BasicGaussian::CoeffPPP2, GaussianCombo< T >::BasicGaussian::MinusSigma, and GaussianCombo< T >::BasicGaussian::Sigma.

Referenced by qmcplusplus::TEST_CASE().

48  {
49  Sigma = sig;
50  MinusSigma = -sig;
51  Coeff = c;
52  CoeffP = -2.0 * Sigma * Coeff;
53  CoeffPP = 4.0 * Sigma * Sigma * Coeff;
54  CoeffPPP1 = 12.0 * Sigma * Sigma * Coeff;
55  CoeffPPP2 = -8.0 * Sigma * Sigma * Sigma * Coeff;
56  }

◆ reset() [2/2]

void reset ( )
inline

Definition at line 58 of file GaussianBasisSet.h.

References GaussianCombo< T >::BasicGaussian::Coeff, GaussianCombo< T >::BasicGaussian::CoeffP, GaussianCombo< T >::BasicGaussian::CoeffPP, GaussianCombo< T >::BasicGaussian::CoeffPPP1, GaussianCombo< T >::BasicGaussian::CoeffPPP2, GaussianCombo< T >::BasicGaussian::MinusSigma, and GaussianCombo< T >::BasicGaussian::Sigma.

Referenced by GaussianCombo< T >::BasicGaussian::BasicGaussian().

59  {
60  MinusSigma = -Sigma;
61  CoeffP = -2.0 * Sigma * Coeff;
62  CoeffPP = 4.0 * Sigma * Sigma * Coeff;
63  CoeffPPP1 = 12.0 * Sigma * Sigma * Coeff;
64  CoeffPPP2 = -8.0 * Sigma * Sigma * Sigma * Coeff;
65  }

◆ setgrid()

void setgrid ( real_type  r)
inline

Definition at line 67 of file GaussianBasisSet.h.

67 {}

Member Data Documentation

◆ Coeff

real_type Coeff

Definition at line 36 of file GaussianBasisSet.h.

Referenced by GaussianCombo< T >::BasicGaussian::evaluate(), GaussianCombo< T >::BasicGaussian::f(), and GaussianCombo< T >::BasicGaussian::reset().

◆ CoeffP

real_type CoeffP

Definition at line 39 of file GaussianBasisSet.h.

Referenced by GaussianCombo< T >::BasicGaussian::df(), GaussianCombo< T >::BasicGaussian::evaluate(), and GaussianCombo< T >::BasicGaussian::reset().

◆ CoeffPP

real_type CoeffPP

Definition at line 40 of file GaussianBasisSet.h.

Referenced by GaussianCombo< T >::BasicGaussian::evaluate(), and GaussianCombo< T >::BasicGaussian::reset().

◆ CoeffPPP1

real_type CoeffPPP1

Definition at line 41 of file GaussianBasisSet.h.

Referenced by GaussianCombo< T >::BasicGaussian::evaluate(), and GaussianCombo< T >::BasicGaussian::reset().

◆ CoeffPPP2

real_type CoeffPPP2

Definition at line 42 of file GaussianBasisSet.h.

Referenced by GaussianCombo< T >::BasicGaussian::evaluate(), and GaussianCombo< T >::BasicGaussian::reset().

◆ MinusSigma

real_type MinusSigma

Definition at line 38 of file GaussianBasisSet.h.

Referenced by GaussianCombo< T >::BasicGaussian::df(), GaussianCombo< T >::BasicGaussian::evaluate(), GaussianCombo< T >::BasicGaussian::f(), and GaussianCombo< T >::BasicGaussian::reset().

◆ Sigma

real_type Sigma

Definition at line 35 of file GaussianBasisSet.h.

Referenced by GaussianCombo< T >::BasicGaussian::reset().

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