LRTwoBodyJastrow::ValueType
LRTwoBodyJastrow::evaluateLog(ParticleSet& P,
ParticleSet::ParticleGradient_t& G,
ParticleSet::ParticleLaplacian_t& L) {
Rhok=0.0;
for(int spec1=0; spec1<NumSpecies; spec1++) {
const ComplexType* restrict rhok(P.SK->rhok[spec1]);
for(int ki=0; ki<NumKpts; ki++) {
Rhok[ki] += rhok[ki];
}
}
const KContainer::VContainer_t& kpts(P.SK->KLists.kpts_cart);
const KContainer::SContainer_t& ksq(P.SK->KLists.ksq);
ValueType sum(0.0);
for(int iat=0; iat<NumPtcls; iat++) {
ValueType res(0.0),l(0.0);
GradType g;
const ComplexType* restrict eikr(P.SK->eikr[iat]);
for(int ki=0; ki<NumKpts; ki++) {
ComplexType skp((Fk[ki]*conj(eikr[ki])*Rhok[ki]));
#if defined(QMC_COMPLEX)
res += skp;
l += ksq[ki]*(Fk[ki]-skp);
g += ComplexType(skp.imag(),-skp.real())*kpts[ki];
#else
res += skp.real();
g += kpts[ki]*skp.imag();
l += ksq[ki]*(Fk[ki]-skp.real());
#endif
}
sum+=(U[iat]=res);
G[iat]+=(dU[iat]=g);
L[iat]+=(d2U[iat]=l);
}
return sum*0.5;
}
int main(int argc, char *argv[])
{
# include "setRootCase.H"
# include "createTime.H"
# include "createMesh.H"
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
// Read in the existing solution files.
Info << "Reading field U" << endl;
volVectorField U
(
IOobject
(
"U",
runTime.timeName(),
mesh,
IOobject::MUST_READ,
IOobject::NO_WRITE
),
mesh
);
Info << "Reading field T" << endl;
volScalarField T
(
IOobject
(
"T",
runTime.timeName(),
mesh,
IOobject::MUST_READ,
IOobject::NO_WRITE
),
mesh
);
Info << "Reading field p_rgh" << endl;
volScalarField p_rgh
(
IOobject
(
"p_rgh",
runTime.timeName(),
mesh,
IOobject::MUST_READ,
IOobject::NO_WRITE
),
mesh
);
// Compute the velocity flux at the faces. This is needed
// by the laminar transport model.
Info<< "Creating/Calculating face flux field, phi..." << endl;
surfaceScalarField phi
(
IOobject
(
"phi",
runTime.timeName(),
mesh,
IOobject::READ_IF_PRESENT,
IOobject::AUTO_WRITE
),
linearInterpolate(U) & mesh.Sf()
);
// Read the gravitational acceleration. This is needed
// for calculating dp/dn on boundaries.
Info << "Reading gravitational acceleration..." << endl;
uniformDimensionedVectorField g
(
IOobject
(
"g",
runTime.constant(),
mesh,
IOobject::MUST_READ,
IOobject::NO_WRITE
)
);
// Read the value of TRef in the transportProperties file.
singlePhaseTransportModel laminarTransport(U, phi);
dimensionedScalar TRef(laminarTransport.lookup("TRef"));
// Use Tref and the T field to compute rhok, which is needed
// to calculate dp/dn on boundaries.
Info<< "Creating the kinematic density field, rhok..." << endl;
volScalarField rhok
(
IOobject
(
"rhok",
runTime.timeName(),
mesh
),
1.0 - (T - TRef)/TRef
);
// Get access to the input dictionary.
IOdictionary setFieldsABLDict
(
IOobject
(
"setFieldsABLDict",
runTime.time().system(),
runTime,
IOobject::MUST_READ,
IOobject::NO_WRITE
)
);
// Read in the setFieldsABLDict entries.
word velocityInitType(setFieldsABLDict.lookup("velocityInitType"));
word temperatureInitType(setFieldsABLDict.lookup("temperatureInitType"));
word tableInterpTypeU(setFieldsABLDict.lookupOrDefault<word>("tableInterpTypeU","linear"));
word tableInterpTypeT(setFieldsABLDict.lookupOrDefault<word>("tableInterpTypeT","linear"));
scalar deltaU(setFieldsABLDict.lookupOrDefault<scalar>("deltaU",1.0));
scalar deltaV(setFieldsABLDict.lookupOrDefault<scalar>("deltaV",1.0));
scalar zPeak(setFieldsABLDict.lookupOrDefault<scalar>("zPeak",0.03));
scalar Uperiods(setFieldsABLDict.lookupOrDefault<scalar>("Uperiods",4));
scalar Vperiods(setFieldsABLDict.lookupOrDefault<scalar>("Vperiods",4));
scalar xMin(setFieldsABLDict.lookupOrDefault<scalar>("xMin",0.0));
scalar yMin(setFieldsABLDict.lookupOrDefault<scalar>("yMin",0.0));
scalar zMin(setFieldsABLDict.lookupOrDefault<scalar>("zMin",0.0));
scalar xMax(setFieldsABLDict.lookupOrDefault<scalar>("xMax",3000.0));
scalar yMax(setFieldsABLDict.lookupOrDefault<scalar>("yMax",3000.0));
scalar zMax(setFieldsABLDict.lookupOrDefault<scalar>("zMax",1000.0));
scalar zRef(setFieldsABLDict.lookupOrDefault<scalar>("zRef",600.0));
bool useWallDistZ(setFieldsABLDict.lookupOrDefault<bool>("useWallDistZ",false));
bool scaleVelocityWithHeight(setFieldsABLDict.lookupOrDefault<bool>("scaleVelocityWithHeight",false));
scalar zInversion(setFieldsABLDict.lookupOrDefault<scalar>("zInversion",600.0));
scalar Ug(setFieldsABLDict.lookupOrDefault<scalar>("Ug",15.0));
scalar UgDir(setFieldsABLDict.lookupOrDefault<scalar>("UgDir",270.0));
scalar Tbottom(setFieldsABLDict.lookupOrDefault<scalar>("Tbottom",300.0));
scalar Ttop(setFieldsABLDict.lookupOrDefault<scalar>("Ttop",304.0));
scalar dTdz(setFieldsABLDict.lookupOrDefault<scalar>("dTdz",0.003));
scalar widthInversion(setFieldsABLDict.lookupOrDefault<scalar>("widthInversion",80.0));
scalar TPrimeScale(setFieldsABLDict.lookupOrDefault<scalar>("TPrimeScale",0.0));
scalar z0(setFieldsABLDict.lookupOrDefault<scalar>("z0",0.016));
scalar kappa(setFieldsABLDict.lookupOrDefault<scalar>("kappa",0.40));
List<List<scalar> > profileTable(setFieldsABLDict.lookup("profileTable"));
bool updateInternalFields(setFieldsABLDict.lookupOrDefault<bool>("updateInternalFields",true));
bool updateBoundaryFields(setFieldsABLDict.lookupOrDefault<bool>("updateBoundaryFields",true));
// Change the table profiles from scalar lists to scalar fields
scalarField zProfile(profileTable.size(),0.0);
scalarField UProfile(profileTable.size(),0.0);
scalarField VProfile(profileTable.size(),0.0);
scalarField TProfile(profileTable.size(),0.0);
forAll(zProfile,i)
{
zProfile[i] = profileTable[i][0];
UProfile[i] = profileTable[i][1];
VProfile[i] = profileTable[i][2];
TProfile[i] = profileTable[i][3];
}
