QMCPACK
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CuspCorrectionParameters Struct Reference

Cusp correction parameters. More...

+ Collaboration diagram for CuspCorrectionParameters:

Public Types

using ValueType = QMCTraits::ValueType
 
using RealType = QMCTraits::RealType
 

Public Member Functions

 CuspCorrectionParameters ()
 

Public Attributes

RealType Rc
 The cutoff radius. More...
 
RealType C
 A shift to keep correction to a single sign. More...
 
RealType sg
 The sign of the wavefunction at the nucleus. More...
 
TinyVector< ValueType, 5 > alpha
 The coefficients of the polynomial $p(r)$ in Eq 8. More...
 
int redo
 Flag to indicate the correction should be recalculated. More...
 

Detailed Description

Cusp correction parameters.

From "Scheme for adding electron-nuclear cusps to Gaussian orbitals" Ma, Towler, Drummond, and Needs JCP 122, 224322 (2005)

Equations 7 and 8 in the paper define the correction. These are the parameters in those equations.

Definition at line 37 of file CuspCorrection.h.

Member Typedef Documentation

◆ RealType

using RealType = QMCTraits::RealType

Definition at line 40 of file CuspCorrection.h.

◆ ValueType

using ValueType = QMCTraits::ValueType

Definition at line 39 of file CuspCorrection.h.

Constructor & Destructor Documentation

◆ CuspCorrectionParameters()

CuspCorrectionParameters ( )
inline

Definition at line 57 of file CuspCorrection.h.

57 : Rc(0.0), C(0.0), sg(1.0), alpha(0.0), redo(0) {}
qmcplusplus::CuspCorrectionParameters::alpha
TinyVector< ValueType, 5 > alpha
The coefficients of the polynomial in Eq 8.
Definition: CuspCorrection.h:52
qmcplusplus::CuspCorrectionParameters::sg
RealType sg
The sign of the wavefunction at the nucleus.
Definition: CuspCorrection.h:49
qmcplusplus::CuspCorrectionParameters::Rc
RealType Rc
The cutoff radius.
Definition: CuspCorrection.h:43
qmcplusplus::CuspCorrectionParameters::redo
int redo
Flag to indicate the correction should be recalculated.
Definition: CuspCorrection.h:55
qmcplusplus::CuspCorrectionParameters::C
RealType C
A shift to keep correction to a single sign.
Definition: CuspCorrection.h:46

Member Data Documentation

◆ alpha

TinyVector<ValueType, 5> alpha

The coefficients of the polynomial $p(r)$ in Eq 8.

Definition at line 52 of file CuspCorrection.h.

Referenced by qmcplusplus::broadcastCuspInfo(), CuspCorrection::d2pr(), CuspCorrection::dpr(), qmcplusplus::evaluateForPhi0Body(), CuspCorrection::pr(), and qmcplusplus::TEST_CASE().

◆ C

RealType C

A shift to keep correction to a single sign.

Definition at line 46 of file CuspCorrection.h.

Referenced by qmcplusplus::broadcastCuspInfo(), qmcplusplus::evaluateForPhi0Body(), qmcplusplus::phiBar(), and qmcplusplus::TEST_CASE().

◆ Rc

RealType Rc

The cutoff radius.

Definition at line 43 of file CuspCorrection.h.

Referenced by qmcplusplus::broadcastCuspInfo(), qmcplusplus::evaluateForPhi0Body(), qmcplusplus::minimizeForPhiAtZero(), qmcplusplus::minimizeForRc(), qmcplusplus::phiBar(), and qmcplusplus::TEST_CASE().

◆ redo

int redo

Flag to indicate the correction should be recalculated.

Definition at line 55 of file CuspCorrection.h.

Referenced by qmcplusplus::broadcastCuspInfo(), and qmcplusplus::TEST_CASE().

◆ sg

RealType sg

The sign of the wavefunction at the nucleus.

Definition at line 49 of file CuspCorrection.h.

Referenced by qmcplusplus::broadcastCuspInfo(), qmcplusplus::evaluateForPhi0Body(), CuspCorrection::Rr(), and qmcplusplus::TEST_CASE().

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