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Fixed bugs in EinsplineSet related to calculating Hessians in non-orthorhombic unit cells. Backflow problem resolved as well. 

git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6261 e5b18d87-469d-4833-9cc0-8cdfa06e9491
This commit is contained in:
Raymond Clay 2014-03-11 23:27:02 +00:00
parent 91ba36fb30
commit bd8fef9dfa
3 changed files with 15 additions and 8 deletions
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1
src/Lattice/CrystalLattice.cpp
View File

@ -106,6 +106,7 @@ template<class T, unsigned D,bool ORTHO>
void CrystalLattice<T,D,ORTHO>::reset()
{
G = inverse(R); //G = transpose(Inverse(R));
Gt= transpose(G);
Volume = std::abs(det(R));
//M = dot(transpose(R),R);
M = dot(R,transpose(R));

2
src/Lattice/CrystalLattice.h
View File

@ -102,6 +102,8 @@ struct CrystalLattice
Tensor_t R;
///Reciprocal unit vectors. G(j,i) i=vector and j=x,y,z
Tensor_t G;
///Transpose of reciprocal unit vectors:
Tensor_t Gt;
///Metric tensor
Tensor_t M;
///Metric tensor for G vectors

20
src/QMCWaveFunctions/EinsplineSet.cpp
View File

@ -859,9 +859,9 @@ EinsplineSetExtended<StorageType>::evaluate
u = StorageValueVector[j];
gradu = dot(PrimLattice.G, StorageGradVector[j]);
////laplu = trace(StorageHessVector[j], GGt);
//tmphs = dot(transpose(PrimLattice.G),StorageHessVector[j]);
tmphs = dot(PrimLattice.G,StorageHessVector[j]);
//hs = dot(tmphs,PrimLattice.G);
hs=dot(StorageHessVector[j],GGt);
hs=dot(tmphs,PrimLattice.Gt);
PosType k = kPoints[j];
TinyVector<complex<double>,OHMMS_DIM> ck;
for (int n=0; n<OHMMS_DIM; n++)
@ -1213,8 +1213,10 @@ EinsplineSetExtended<StorageType>::evaluate_notranspose
{
gradVec[j] = dot (PrimLattice.G, gradVec[j]);
// FIX FIX FIX: store transpose(PrimLattice.G)
tmphs = dot(transpose(PrimLattice.G),StorageHessVector[j]);
hessVec[j] = dot(tmphs,PrimLattice.G);
// tmphs = dot(PrimLattice.G,StorageHessVector[j]);
// hessVec[j] = dot(tmphs,PrimLattice.G);
tmphs = dot(PrimLattice.G,StorageHessVector[j]);
hessVec[j] = dot(tmphs,PrimLattice.Gt);
}
// Add e^-ikr phase to B-spline orbitals
for (int j=0; j<NumValenceOrbs; j++)
@ -1629,8 +1631,9 @@ EinsplineSetExtended<StorageType>::evaluate_notranspose
Tensor<complex<double>,OHMMS_DIM> hs,tmphs;
u = StorageValueVector[j];
gradu = dot(PrimLattice.G, StorageGradVector[j]);
tmphs = dot(transpose(PrimLattice.G),StorageHessVector[j]);
hs = dot(tmphs,PrimLattice.G);
// tmphs = dot(transpose(PrimLattice.G),StorageHessVector[j]);
tmphs = dot(PrimLattice.G,StorageHessVector[j]);
hs = dot(tmphs,PrimLattice.Gt);
//laplu = trace(StorageHessVector[j], GGt);
PosType k = kPoints[j];
TinyVector<complex<double>,OHMMS_DIM> ck;
@ -1714,6 +1717,7 @@ EinsplineSetExtended<double>::evaluate_notranspose(const ParticleSet& P
, int first, int last, RealValueMatrix_t& psi
, RealGradMatrix_t& dpsi, RealHessMatrix_t& grad_grad_psi)
{
//APP_ABORT("evaluate_notranspose: Check Hessian, then remove this error message.\n")
VGLMatTimer.start();
for(int iat=first,i=0; iat<last; iat++,i++)
{
@ -1761,11 +1765,11 @@ EinsplineSetExtended<double>::evaluate_notranspose(const ParticleSet& P
{
psi(i,j) = StorageValueVector[j];
dpsi(i,j) = dot(PrimLattice.G, StorageGradVector[j]);
grad_grad_psi(i,j) = StorageHessVector[j];
grad_grad_psi(i,j) = dot(PrimLattice.G,dot(StorageHessVector[j], PrimLattice.Gt));
}
}
}
VGLMatTimer.stop();
VGLMatTimer.stop();
}
template<typename StorageType> void