MADNESS
0.10.1
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A nuclear correlation factor class. More...
#include <correlationfactor.h>
Public Member Functions | |
Polynomial (World &world, const Molecule &mol, const double a) | |
ctor More... | |
corrfactype | type () const |
Public Member Functions inherited from madness::NuclearCorrelationFactor | |
NuclearCorrelationFactor (World &world, const Molecule &mol) | |
ctor More... | |
virtual | ~NuclearCorrelationFactor () |
virtual destructor More... | |
virtual real_function_3d | apply_U (const real_function_3d &rhs) const |
apply the regularized potential U_nuc on a given function rhs More... | |
coord_3d | dsmoothed_unitvec (const coord_3d &xyz, const int axis, double smoothing=0.0) const |
derivative of smoothed unit vector wrt the electronic coordinate More... | |
virtual real_function_3d | function () const |
return the nuclear correlation factor More... | |
void | initialize (const double vtol1) |
initialize the regularized potentials U1 and U2 More... | |
virtual real_function_3d | inverse () const |
return the inverse nuclear correlation factor More... | |
coord_3d | smoothed_unitvec (const coord_3d &xyz, double smoothing=0.0) const |
smoothed unit vector for the computation of the U1 potential More... | |
virtual real_function_3d | square () const |
return the square of the nuclear correlation factor More... | |
virtual real_function_3d | square_times_V_derivative (const int iatom, const int axis) const |
virtual const real_function_3d | U1 (const int axis) const |
return the U1 term of the correlation function More... | |
std::vector< real_function_3d > | U1vec () const |
return the U1 functions in a vector More... | |
virtual const real_function_3d | U2 () const |
return the U2 term of the correlation function More... | |
Private Member Functions | |
double | a_param () const |
double | S (const double &r, const double &Z) const |
the nuclear correlation factor More... | |
coord_3d | Sp (const coord_3d &vr1A, const double &Z) const |
radial part first derivative of the nuclear correlation factor More... | |
double | Spp_div_S (const double &r, const double &Z) const |
second derivative of the nuclear correlation factor More... | |
double | Sr_div_S (const double &r, const double &Z) const |
double | Srr_div_S (const double &r, const double &Z) const |
double | Srrr_div_S (const double &r, const double &Z) const |
double | U2X_spherical (const double &r, const double &Z, const double &rcut) const |
derivative of the U2 potential wrt nuclear coordinate X (spherical part) More... | |
Static Private Member Functions | |
static double | b_param (const double &a) |
the cutoff More... | |
Private Attributes | |
double | a_ |
length scale parameter a, default chosen that linear terms in U2 vanish More... | |
Additional Inherited Members | |
Public Types inherited from madness::NuclearCorrelationFactor | |
enum | corrfactype { None , GradientalGaussSlater , GaussSlater , LinearSlater , Polynomial , Slater , poly4erfc , Two , Adhoc } |
typedef std::shared_ptr< FunctionFunctorInterface< double, 3 > > | functorT |
Protected Attributes inherited from madness::NuclearCorrelationFactor | |
std::vector< real_function_3d > | U1_function |
the three components of the U1 potential More... | |
real_function_3d | U2_function |
the purely local U2 potential, having absorbed the nuclear pot V_nuc More... | |
A nuclear correlation factor class.
should reduce to quartic for N=4
N | the exponent of the polynomial |
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inline |
ctor
[in] | world | the world |
[in] | mol | molecule with the sites of the nuclei |
length scale parameter a, default chosen that linear terms in U2 vanish
References a, madness::Molecule::get_eprec(), N, madness::print(), madness::World::rank(), and madness::NuclearCorrelationFactor::world.
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inlineprivate |
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inlinestaticprivate |
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inlineprivatevirtual |
the nuclear correlation factor
Implements madness::NuclearCorrelationFactor.
References a, madness::Polynomial< N >::a_param(), madness::arg(), b, madness::Polynomial< N >::b_param(), and Z.
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inlineprivatevirtual |
radial part first derivative of the nuclear correlation factor
Implements madness::NuclearCorrelationFactor.
References a, madness::Polynomial< N >::a_param(), b, madness::Polynomial< N >::b_param(), madness::Vector< T, N >::normf(), madness::NuclearCorrelationFactor::smoothed_unitvec(), and Z.
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inlineprivatevirtual |
second derivative of the nuclear correlation factor
-1/2 S"/S - Z/r
Implements madness::NuclearCorrelationFactor.
References a, madness::Polynomial< N >::a_param(), b, madness::Polynomial< N >::b_param(), N, madness::power< 2 >(), and Z.
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inlineprivatevirtual |
first derivative of the NCF with respect to the relative distance rho
where the distance of the electron to the nucleus A is given by
Implements madness::NuclearCorrelationFactor.
References a, madness::Polynomial< N >::a_param(), b, madness::Polynomial< N >::b_param(), N, and Z.
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inlineprivatevirtual |
second derivative of the NCF with respect to the relative distance rho
where the distance of the electron to the nucleus A is given by
Implements madness::NuclearCorrelationFactor.
References a, madness::Polynomial< N >::a_param(), b, madness::Polynomial< N >::b_param(), N, madness::power< 2 >(), and Z.
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inlineprivatevirtual |
third derivative of the NCF with respect to the relative distance rho
where the distance of the electron to the nucleus A is given by
Implements madness::NuclearCorrelationFactor.
References a, madness::Polynomial< N >::a_param(), b, madness::Polynomial< N >::b_param(), N, madness::power< 2 >(), madness::power< 3 >(), and Z.
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inlinevirtual |
Implements madness::NuclearCorrelationFactor.
References madness::NuclearCorrelationFactor::Polynomial.
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inlineprivatevirtual |
derivative of the U2 potential wrt nuclear coordinate X (spherical part)
need to reimplement this for all derived classes due to the range for r -> 0, where the singular terms cancel. With
returns the term in the parenthesis without the the derivative of rho
Reimplemented from madness::NuclearCorrelationFactor.
References a, MADNESS_EXCEPTION, N, madness::power< 2 >(), madness::power< 3 >(), madness::power< 4 >(), madness::power< 5 >(), madness::r2(), madness::NuclearCorrelationFactor::Sr_div_S(), madness::NuclearCorrelationFactor::Srr_div_S(), madness::NuclearCorrelationFactor::Srrr_div_S(), and Z.
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private |
length scale parameter a, default chosen that linear terms in U2 vanish