Commit 09db290a by Francois Gygi

New member create_contexts()


git-svn-id: http://qboxcode.org/svn/qb/trunk@550 cba15fb0-1239-40c8-b417-11db7ca47a34
parent 0dd97468
...@@ -3,7 +3,7 @@ ...@@ -3,7 +3,7 @@
// Wavefunction.h // Wavefunction.h
// //
//////////////////////////////////////////////////////////////////////////////// ////////////////////////////////////////////////////////////////////////////////
// $Id: Wavefunction.h,v 1.17 2007-10-19 17:37:06 fgygi Exp $ // $Id: Wavefunction.h,v 1.18 2007-11-29 08:28:10 fgygi Exp $
#ifndef WAVEFUNCTION_H #ifndef WAVEFUNCTION_H
#define WAVEFUNCTION_H #define WAVEFUNCTION_H
...@@ -43,9 +43,10 @@ class Wavefunction ...@@ -43,9 +43,10 @@ class Wavefunction
const Context* spincontext_; // context used for spin reductions const Context* spincontext_; // context used for spin reductions
const Context* kpcontext_; // context used for kp reductions const Context* kpcontext_; // context used for kp reductions
const Context* sdcontext_; // context of local SlaterDet instances const Context* sdcontext_; // context of local SlaterDet instances
std::vector<std::vector<SlaterDet*> > sd_; // local SlaterDets sd_[ispin][ikp] std::vector<std::vector<SlaterDet*> > sd_; // local SlaterDets sd_[ispin][ikp]
void allocate(); // create contexts and allocate SlaterDet's void create_contexts();
void allocate(); // allocate SlaterDet's
void deallocate(); void deallocate();
void compute_nst(); void compute_nst();
void resize(); // resize SlaterDets if ecut,cell,refcell,or nst have changed void resize(); // resize SlaterDets if ecut,cell,refcell,or nst have changed
......
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