Commit 9d9a44f4 by Francois Gygi

added alpha_PBE0 variable

git-svn-id: http://qboxcode.org/svn/qb/trunk@1435 cba15fb0-1239-40c8-b417-11db7ca47a34
parent 5d871973
......@@ -53,6 +53,7 @@ struct Control
double ext_stress[6]; // external stress tensor: xx,yy,zz,xy,yz,xz
std::string xc;
double alpha_PBE0;
std::string spin;
int delta_spin;
......
......@@ -229,6 +229,8 @@ SampleStepper.o EnergyFunctional.o
#------------------------------------------------------------------------------
# DO NOT DELETE
AlphaPBE0.o: Sample.h AtomSet.h Context.h Atom.h D3vector.h UnitCell.h
AlphaPBE0.o: ConstraintSet.h ExtForceSet.h Wavefunction.h Control.h
AndersonMixer.o: AndersonMixer.h blas.h
AngleCmd.o: UserInterface.h Sample.h AtomSet.h Context.h Atom.h D3vector.h
AngleCmd.o: UnitCell.h ConstraintSet.h ExtForceSet.h Wavefunction.h Control.h
......@@ -529,12 +531,12 @@ qb.o: ListSpeciesCmd.h LoadCmd.h MoveCmd.h PlotCmd.h PrintCmd.h QuitCmd.h
qb.o: RandomizeRCmd.h RandomizeVCmd.h RandomizeWfCmd.h ResetVcmCmd.h
qb.o: RescaleVCmd.h RseedCmd.h RunCmd.h SaveCmd.h SetCmd.h SpeciesCmd.h
qb.o: StatusCmd.h StrainCmd.h TorsionCmd.h BisectionCmd.h Bisection.h
qb.o: SlaterDet.h Basis.h Matrix.h AtomsDyn.h BlHF.h BtHF.h Cell.h CellDyn.h
qb.o: CellLock.h CellMass.h ChargeMixCoeff.h ChargeMixNdim.h ChargeMixRcut.h
qb.o: Debug.h Dspin.h Ecut.h Ecutprec.h Ecuts.h Emass.h ExtStress.h
qb.o: FermiTemp.h Dt.h Nempty.h NetCharge.h Nrowmax.h Nspin.h RefCell.h
qb.o: ScfTol.h Stress.h Thermostat.h ThTemp.h ThTime.h ThWidth.h WfDiag.h
qb.o: WfDyn.h Xc.h
qb.o: SlaterDet.h Basis.h Matrix.h AlphaPBE0.h AtomsDyn.h BlHF.h BtHF.h
qb.o: Cell.h CellDyn.h CellLock.h CellMass.h ChargeMixCoeff.h ChargeMixNdim.h
qb.o: ChargeMixRcut.h Debug.h Dspin.h Ecut.h Ecutprec.h Ecuts.h Emass.h
qb.o: ExtStress.h FermiTemp.h Dt.h Nempty.h NetCharge.h Nrowmax.h Nspin.h
qb.o: RefCell.h ScfTol.h Stress.h Thermostat.h ThTemp.h ThTime.h ThWidth.h
qb.o: WfDiag.h WfDyn.h Xc.h
qbox_xmlns.o: qbox_xmlns.h
QuitCmd.o: UserInterface.h Sample.h AtomSet.h Context.h Atom.h D3vector.h
QuitCmd.o: UnitCell.h ConstraintSet.h ExtForceSet.h Wavefunction.h Control.h
......
......@@ -60,11 +60,11 @@ XCOperator::XCOperator(Sample& s, const ChargeDensity& cd) :cd_(cd)
xcp_ = new XCPotential(cd, functional_name);
// create the exchange operator with mixing coeff=0.25
xop_ = new ExchangeOperator(s, 0.25);
xop_ = new ExchangeOperator(s, s.ctrl.alpha_PBE0);
hasPotential_ = true;
hasGGA_ = xcp_->isGGA();
hasHF_ = true;
HFmixCoeff_ = 0.25;
HFmixCoeff_ = s.ctrl.alpha_PBE0;;
}
else if ( functional_name == "B3LYP" )
{
......
......@@ -77,6 +77,7 @@ using namespace std;
#include "TorsionCmd.h"
#include "BisectionCmd.h"
#include "AlphaPBE0.h"
#include "AtomsDyn.h"
#include "BlHF.h"
#include "BtHF.h"
......@@ -287,6 +288,7 @@ int main(int argc, char **argv, char **envp)
ui.addCmd(new StrainCmd(s));
ui.addCmd(new TorsionCmd(s));
ui.addVar(new AlphaPBE0(s));
ui.addVar(new AtomsDyn(s));
ui.addVar(new BlHF(s));
ui.addVar(new BtHF(s));
......
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