Searched refs:PrimCell (Results 1 – 8 of 8) sorted by relevance
44 ParticleSet::ParticleLayout_t PrimCell(ref_.Lattice); in expandSuperCell() local45 ref_.Lattice.set(dot(tmat, PrimCell.R)); in expandSuperCell()69 …SingleParticlePos_t r = PrimCell.toCart(uPrim) + (double)i0 * PrimCell.a(0) + (double)i1 * PrimCel… in expandSuperCell()70 (double)i2 * PrimCell.a(2); in expandSuperCell()109 ParticleSet::ParticleLayout_t PrimCell(ref_.Lattice);110 ref_.Lattice.set(dot(tmat, PrimCell.R));133 …SingleParticlePos_t r = PrimCell.toCart(uPrim) + (double)i0 * PrimCell.a(0) + (double)i1 * Pr…
97 PrimCell.set(Lattice); in set_metadata()99 GGt = dot(transpose(PrimCell.G), PrimCell.G); in set_metadata()384 temp_OrbitalSet->kPoints[iorb] = PrimCell.k_cart(TwistAngles[ti]); in createSPOSetFromXML()407 PosType N = 0.25 * PrimCell.a(0) + 0.25 * PrimCell.a(1) + 0.25 * PrimCell.a(2); in createSPOSetFromXML()411 P.R[0] = x * (PrimCell.a(0) + 0.914 * PrimCell.a(1) + 0.781413 * PrimCell.a(2)); in createSPOSetFromXML()
206 UnitCellType SuperCell, PrimCell, PrimCellInv; variable
72 PrimCell.set(Lattice); in ReadOrbitalInfo_ESHDF()135 PosType ref = PrimCell.toUnit_floor(SourcePtcl->R[i]); in ReadOrbitalInfo_ESHDF()138 PosType dr = PrimCell.toUnit_floor(IonPos[j]) - ref; in ReadOrbitalInfo_ESHDF()
437 PosType kp = PrimCell.k_cart(primTwist); in AnalyzeTwists2()
97 bspline->PrimLattice = mybuilder->PrimCell; in check_twists()114 … bspline->kPoints[iorb] = mybuilder->PrimCell.k_cart(mybuilder->TwistAngles[ti]); //twist); in check_twists()
212 PosType k = mybuilder->PrimCell.k_cart(mybuilder->TwistAngles[ti]); in initialize_spo2band()
316 …Gvectors<double, UnitCellType> Gvecs(mybuilder->Gvecs[0], mybuilder->PrimCell, bspline->HalfG, gve… in create_atomic_centers_Gspace()