Commit 0674f5ce by Francois Gygi

removed ekin calculation from SlaterDet. Added accessors to eigs and occ.


git-svn-id: http://qboxcode.org/svn/qb/trunk@171 cba15fb0-1239-40c8-b417-11db7ca47a34
parent 5095700d
......@@ -3,7 +3,7 @@
// SlaterDet.h
//
////////////////////////////////////////////////////////////////////////////////
// $Id: SlaterDet.h,v 1.13 2003-11-27 01:23:54 fgygi Exp $
// $Id: SlaterDet.h,v 1.14 2004-02-04 19:30:38 fgygi Exp $
#ifndef SLATERDET_H
#define SLATERDET_H
......@@ -57,7 +57,6 @@ class SlaterDet
int nstloc(void) const { return c_.nloc(); }
void resize(const UnitCell& cell, const UnitCell& refcell,
double ecut, int nst);
double ekin(void) const; // electronic kinetic energy
void compute_density(FourierTransform& ft, double weight, double* rho) const;
void rs_mul_add(FourierTransform& ft, double* v, SlaterDet& sdp) const;
void randomize(double amplitude);
......@@ -69,7 +68,11 @@ class SlaterDet
void update_occ(int nel, int nspin);
void update_occ(int nspin, double mu, double temp);
double eig(int i) const { return eig_[i]; };
const double* eig_ptr(void) const { return &eig_[0]; }
const double* eig_ptr(int i) const { return &eig_[i]; }
double occ(int i) const { return occ_[i]; };
const double* occ_ptr(void) const { return &occ_[0]; }
const double* occ_ptr(int i) const { return &occ_[i]; }
void set_occ(vector<double>& occ)
{ assert(occ_.size()==occ.size()); occ_ = occ; }
void set_eig(vector<double>& eig)
......
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