Commit 6d5c1e97 by Francois Gygi

moved header dependencies to .C file


git-svn-id: http://qboxcode.org/svn/qb/trunk@897 cba15fb0-1239-40c8-b417-11db7ca47a34
parent eae40129
......@@ -18,6 +18,9 @@
// $Id: XCPotential.C,v 1.9 2008-09-08 15:56:19 fgygi Exp $
#include "XCPotential.h"
#include "LDAFunctional.h"
#include "PBEFunctional.h"
#include "BLYPFunctional.h"
#include "Basis.h"
#include "FourierTransform.h"
#include "blas.h" // daxpy, dcopy
......@@ -137,7 +140,6 @@ void XCPotential::update(vector<vector<double> >& vr)
{
// GGA functional
exc_ = 0.0;
int size = xcf_->np();
// compute grad_rho
const double omega_inv = 1.0 / vbasis_.cell().volume();
......@@ -274,7 +276,7 @@ void XCPotential::update(vector<vector<double> >& vr)
{
const double *const e = xcf_->exc;
const double *const v1 = xcf_->vxc1;
const double *const v2 = xcf_->vxc2;
//const double *const v2 = xcf_->vxc2;
const double *const rh = xcf_->rho;
{
for ( int ir = 0; ir < np012loc_; ir++ )
......@@ -288,10 +290,10 @@ void XCPotential::update(vector<vector<double> >& vr)
{
const double *const v1_up = xcf_->vxc1_up;
const double *const v1_dn = xcf_->vxc1_dn;
const double *const v2_upup = xcf_->vxc2_upup;
const double *const v2_updn = xcf_->vxc2_updn;
const double *const v2_dnup = xcf_->vxc2_dnup;
const double *const v2_dndn = xcf_->vxc2_dndn;
//const double *const v2_upup = xcf_->vxc2_upup;
//const double *const v2_updn = xcf_->vxc2_updn;
//const double *const v2_dnup = xcf_->vxc2_dnup;
//const double *const v2_dndn = xcf_->vxc2_dndn;
const double *const eup = xcf_->exc_up;
const double *const edn = xcf_->exc_dn;
const double *const rh_up = xcf_->rho_up;
......
////////////////////////////////////////////////////////////////////////////////
//
//////////////////////////////////////////////////////////////////////////////// //
// Copyright (c) 2008 The Regents of the University of California
//
// This file is part of Qbox
......@@ -15,15 +14,11 @@
// XCPotential.h
//
////////////////////////////////////////////////////////////////////////////////
// $Id: XCPotential.h,v 1.7 2008-09-08 15:56:19 fgygi Exp $
#ifndef XCPOTENTIAL_H
#define XCPOTENTIAL_H
#include "ChargeDensity.h"
#include "LDAFunctional.h"
#include "PBEFunctional.h"
#include "BLYPFunctional.h"
#include <string>
#include <vector>
#include <valarray>
......@@ -31,6 +26,7 @@
class Basis;
class FourierTransform;
class XCFunctional;
class XCPotential
{
......
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