mirror of https://github.com/QMCPACK/qmcpack.git
Linear combination of Chebyshev polynomials Jastrow
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@221 e5b18d87-469d-4833-9cc0-8cdfa06e9491
This commit is contained in:
Jordan Vincent
parent
5df95ef4ee
commit
1e5689881d
|
|
@ -0,0 +1,139 @@
|
|||
//////////////////////////////////////////////////////////////////
|
||||
// (c) Copyright 2003 by Jeongnim Kim
|
||||
//////////////////////////////////////////////////////////////////
|
||||
//////////////////////////////////////////////////////////////////
|
||||
// National Center for Supercomputing Applications &
|
||||
// Materials Computation Center
|
||||
// University of Illinois, Urbana-Champaign
|
||||
// Urbana, IL 61801
|
||||
// e-mail: jnkim@ncsa.uiuc.edu
|
||||
// Tel: 217-244-6319 (NCSA) 217-333-3324 (MCC)
|
||||
//
|
||||
// Supported by
|
||||
// National Center for Supercomputing Applications, UIUC
|
||||
// Materials Computation Center, UIUC
|
||||
//////////////////////////////////////////////////////////////////
|
||||
// -*- C++ -*-
|
||||
#ifndef OHMMS_QMC_CHEBYSHEV_JASTROWFUNCTION_H
|
||||
#define OHMMS_QMC_CHEBYSHEV_JASTROWFUNCTION_H
|
||||
#include "OhmmsData/libxmldefs.h"
|
||||
#include "Optimize/VarList.h"
|
||||
|
||||
/**class Pade functional
|
||||
*@brief \f[ u(r) = \frac{a*r}{1+b*r} \f]
|
||||
* Prototype of the template parameter of TwoBodyJastrow and OneBodyJastrow
|
||||
*/
|
||||
template<class T>
|
||||
struct ChebyshevJastrow {
|
||||
|
||||
///coefficients
|
||||
T B, L;
|
||||
int lmax;
|
||||
vector<T> alpha;
|
||||
|
||||
vector<T> TT, dTT, d2TT;
|
||||
///constructor
|
||||
ChebyshevJastrow() { }
|
||||
|
||||
/**
|
||||
*@brief reset the internal variables.
|
||||
*/
|
||||
inline void reset() { }
|
||||
|
||||
void reset(vector<T> a) {
|
||||
alpha = a;
|
||||
}
|
||||
|
||||
/**@param r the distance
|
||||
@param dudr return value \f$ du/dr = a/(1+br)^2 \f$
|
||||
@param d2udr2 return value \f$ d^2u/dr^2 = -2ab/(1+br)^3 \f$
|
||||
@return \f$ u(r) = a*r/(1+b*r) \f$
|
||||
*/
|
||||
inline T evaluate(T r, T& dudr, T& d2udr2) {
|
||||
|
||||
T rbar = (2.0*r-L)/L;
|
||||
T drbardr = 2.0/L;
|
||||
TT[0] = 1.0;
|
||||
dTT[0] = 0.0;
|
||||
d2TT[0] = 0.0;
|
||||
TT[1] = rbar;
|
||||
dTT[1] = r;
|
||||
d2TT[1] = 0.0;
|
||||
|
||||
T Tsum = alpha[0]*TT[0] + alpha[1]*TT[1];
|
||||
T dTsum = alpha[1]*dTT[1]*drbardr;
|
||||
T d2Tsum = 0.0;
|
||||
|
||||
for(int l=1; l<=lmax-1; l++){
|
||||
TT[l+1] = 2*rbar*TT[l]-TT[l-1];
|
||||
Tsum += alpha[l+1]*TT[l+1];
|
||||
dTT[l+1] = 2*TT[l]+2*r*dTT[l]-d2TT[l-1];
|
||||
dTsum += alpha[l+1]*dTT[l+1]*drbardr;
|
||||
d2TT[l+1] = 4*dTT[l]+2*r*d2TT[l]-d2TT[l-1];
|
||||
d2Tsum += alpha[l+1]*d2TT[l+1]*drbardr*drbardr;
|
||||
}
|
||||
|
||||
T rsq = r*r;
|
||||
T r_minus_L = r-L;
|
||||
T r_minus_Lsq = r_minus_L*r_minus_L;
|
||||
T r_half_L = 0.5*L+r;
|
||||
T fact1 = r_minus_Lsq*rsq;
|
||||
T fact2 = 2.0*(r_minus_L*rsq+r_minus_Lsq*r);
|
||||
T fact3 = 2.0*(rsq+4.0*r*r_minus_L+r_minus_Lsq);
|
||||
|
||||
|
||||
T u = fact1*Tsum + B*r_minus_Lsq*r_half_L;
|
||||
dudr = fact2*Tsum + fact1*dTsum + 2.0*B*r_minus_L*r_half_L+B*r_minus_Lsq;
|
||||
d2udr2 = fact3*Tsum + 2.0*fact2*dTsum +
|
||||
2.0*fact1*dTsum+fact1*d2Tsum + 2.0*B*r_half_L+4.0*B*r_minus_L;
|
||||
return u;
|
||||
}
|
||||
|
||||
/**@param cur current xmlNode from which the data members are reset
|
||||
@param vlist VarRegistry<T1> to which the Pade variables A and B
|
||||
are added for optimization
|
||||
@brief T1 is the type of VarRegistry, typically double. Read
|
||||
in the Pade parameters from the xml input file.
|
||||
*/
|
||||
template<class T1>
|
||||
void put(xmlNodePtr cur, VarRegistry<T1>& vlist){
|
||||
|
||||
string idalpha, idb;
|
||||
//jastrow[iab]->put(cur->xmlChildrenNode,wfs_ref.RealVars);
|
||||
xmlNodePtr tcur = cur->xmlChildrenNode;
|
||||
while(tcur != NULL) {
|
||||
//@todo Var -> <param(eter) role="opt"/>
|
||||
string cname((const char*)(tcur->name));
|
||||
if(cname == "parameter" || cname == "Var") {
|
||||
string aname((const char*)(xmlGetProp(tcur,(const xmlChar *)"name")));
|
||||
string idname((const char*)(xmlGetProp(tcur,(const xmlChar *)"id")));
|
||||
if(aname == "alpha") {
|
||||
idalpha = idname;
|
||||
putContent(alpha,tcur);
|
||||
} else if(aname == "L"){
|
||||
putContent(L,tcur);
|
||||
} else if(aname == "lmax"){
|
||||
putContent(lmax,tcur);
|
||||
} else if(aname == "B"){
|
||||
idb = idname;
|
||||
putContent(B,tcur);
|
||||
}
|
||||
}
|
||||
tcur = tcur->next;
|
||||
}
|
||||
|
||||
vlist.add(idalpha,&alpha[0],alpha.size());
|
||||
vlist.add(idb,&B,1);
|
||||
XMLReport("Jastrow Parameters = (")
|
||||
for(int i=0; i<alpha.size(); i++)
|
||||
XMLReport(alpha[i] << ", ")
|
||||
XMLReport(")")
|
||||
}
|
||||
};
|
||||
#endif
|
||||
/***************************************************************************
|
||||
* $RCSfile$ $Author$
|
||||
* $Revision$ $Date$
|
||||
* $Id$
|
||||
***************************************************************************/
|
||||
|
||||
Loading…
Reference in New Issue