Commit 2fc8e298 by Francois Gygi

merged hfb branch

git-svn-id: http://qboxcode.org/svn/qb/trunk@1113 cba15fb0-1239-40c8-b417-11db7ca47a34
parent 5b959949
......@@ -15,7 +15,6 @@
// EnergyFunctional.h
//
////////////////////////////////////////////////////////////////////////////////
// $Id: EnergyFunctional.h,v 1.20 2010-02-20 23:13:02 fgygi Exp $
#ifndef ENERGYFUNCTIONAL_H
#define ENERGYFUNCTIONAL_H
......@@ -35,7 +34,7 @@ class AtomSet;
class Wavefunction;
class UnitCell;
class FourierTransform;
class XCPotential;
class XCOperator;
class NonLocalPotential;
class ConfinementPotential;
......@@ -45,14 +44,14 @@ class EnergyFunctional
{
private:
const Sample& s_;
Sample& s_;
const ChargeDensity& cd_;
Basis* vbasis_;
FourierTransform *vft;
std::vector<FourierTransform*> ft;
StructureFactor sf;
XCPotential* xcp;
std::vector<NonLocalPotential*> nlp; // nlp[ikp]
XCOperator* xco;
std::vector<std::vector<NonLocalPotential*> > nlp; // nlp[ispin][ikp]
std::vector<ConfinementPotential*> cfp; // cfp[ikp]
std::vector<std::vector<double> > vps, dvps, rhops;
......@@ -67,7 +66,7 @@ class EnergyFunctional
int namax_;
int nsp_;
double ekin_, econf_, eps_, enl_, ehart_,
ecoul_, exc_, esr_, eself_, ets_, eexf_, etotal_;
ecoul_, exc_, esr_, eself_, ets_, eexf_, exhf_, etotal_;
std::valarray<double> sigma_ekin,sigma_econf,sigma_eps,sigma_ehart,sigma_exc,
sigma_enl, sigma_esr, sigma;
......@@ -88,6 +87,7 @@ class EnergyFunctional
double ehart(void) const { return ehart_; }
double ecoul(void) const { return ecoul_; }
double exc(void) const { return exc_; }
double exhf(void) const { return exhf_; }
double esr(void) const { return esr_; }
double eself(void) const { return eself_; }
double ets(void) const { return ets_; }
......@@ -102,7 +102,7 @@ class EnergyFunctional
void print(std::ostream& os) const;
EnergyFunctional(const Sample& s, const ChargeDensity& cd);
EnergyFunctional(Sample& s, const ChargeDensity& cd);
~EnergyFunctional();
};
std::ostream& operator << ( std::ostream& os, const EnergyFunctional& e );
......
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