void
EinsplineSetLocal::evaluate (const ParticleSet& P, int iat,
ValueVector_t& psi)
{
PosType r (P.R[iat]);
PosType ru(PrimLattice.toUnit(P.R[iat]));
ru[0] -= std::floor (ru[0]);
ru[1] -= std::floor (ru[1]);
ru[2] -= std::floor (ru[2]);
for(int j=0; j<OrbitalSetSize; j++) {
complex<double> val;
Orbitals[j]->evaluate(ru, val);
double phase = -dot(r, Orbitals[j]->kVec);
double s,c;
sincos (phase, &s, &c);
complex<double> e_mikr (c,s);
val *= e_mikr;
#ifdef QMC_COMPLEX
psi[j] = val;
#else
psi[j] = real(val);
#endif
}
}
void
EinsplineSetLocal::evaluate (const ParticleSet& P, int first, int last,
ValueMatrix_t& vals, GradMatrix_t& grads,
ValueMatrix_t& lapls)
{
for(int iat=first,i=0; iat<last; iat++,i++) {
PosType r (P.R[iat]);
PosType ru(PrimLattice.toUnit(r));
ru[0] -= std::floor (ru[0]);
ru[1] -= std::floor (ru[1]);
ru[2] -= std::floor (ru[2]);
complex<double> val;
TinyVector<complex<double>,3> gu;
Tensor<complex<double>,3> hess;
complex<double> eye (0.0, 1.0);
for(int j=0; j<OrbitalSetSize; j++) {
complex<double> u;
TinyVector<complex<double>,3> gradu;
complex<double> laplu;
Orbitals[j]->evaluate(ru, val, gu, hess);
u = val;
gradu = dot(PrimLattice.G, gu);
laplu = trace(hess, GGt);
PosType k = Orbitals[j]->kVec;
TinyVector<complex<double>,3> ck;
ck[0]=k[0];
ck[1]=k[1];
ck[2]=k[2];
double s,c;
double phase = -dot(r, k);
sincos (phase, &s, &c);
complex<double> e_mikr (c,s);
#ifdef QMC_COMPLEX
vals(j,i) = e_mikr * u;
grads(i,j) = e_mikr*(-eye*u*ck + gradu);
lapls(i,j) = e_mikr*(-dot(k,k)*u - 2.0*eye*dot(ck,gradu) + laplu);
#else
vals(j,i) = real(e_mikr * u);
grads(i,j) = real(e_mikr*(-eye*u*ck + gradu));
lapls(i,j) = real(e_mikr*(-dot(k,k)*u - 2.0*eye*dot(ck,gradu) + laplu));
#endif
}
}
}
void
EinsplineSetLocal::evaluate (const ParticleSet& P, int iat,
ValueVector_t& psi, GradVector_t& dpsi,
ValueVector_t& d2psi)
{
PosType r (P.R[iat]);
PosType ru(PrimLattice.toUnit(P.R[iat]));
ru[0] -= std::floor (ru[0]);
ru[1] -= std::floor (ru[1]);
ru[2] -= std::floor (ru[2]);
complex<double> val;
TinyVector<complex<double>,3> gu;
Tensor<complex<double>,3> hess;
complex<double> eye (0.0, 1.0);
for(int j=0; j<OrbitalSetSize; j++) {
complex<double> u;
TinyVector<complex<double>,3> gradu;
complex<double> laplu;
Orbitals[j]->evaluate(ru, val, gu, hess);
u = val;
// Compute gradient in cartesian coordinates
gradu = dot(PrimLattice.G, gu);
laplu = trace(hess, GGt);
PosType k = Orbitals[j]->kVec;
TinyVector<complex<double>,3> ck;
ck[0]=k[0];
ck[1]=k[1];
ck[2]=k[2];
double s,c;
double phase = -dot(P.R[iat], k);
sincos (phase, &s, &c);
complex<double> e_mikr (c,s);
#ifdef QMC_COMPLEX
psi[j] = e_mikr * u;
dpsi[j] = e_mikr*(-eye * ck * u + gradu);
d2psi[j] = e_mikr*(-dot(k,k)*u - 2.0*eye*dot(ck,gradu) + laplu);
#else
psi[j] = real(e_mikr * u);
dpsi[j] = real(e_mikr*(-eye * ck * u + gradu));
d2psi[j] = real(e_mikr*(-dot(k,k)*u - 2.0*eye*dot(ck,gradu) + laplu));
#endif
}
}
