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SoaAtomicBasisSet< ROT, SH > Class Template Reference
+ Collaboration diagram for SoaAtomicBasisSet< ROT, SH >:

Classes

struct  SoaAtomicBSetMultiWalkerMem
 multi walker shared memory buffer More...
 

Public Types

using RadialOrbital_t = ROT
 
using RealType = typename ROT::RealType
 
using GridType = typename ROT::GridType
 
using ValueType = typename QMCTraits::ValueType
 
using OffloadArray4D = Array< RealType, 4, OffloadPinnedAllocator< RealType > >
 
using OffloadArray3D = Array< RealType, 3, OffloadPinnedAllocator< RealType > >
 
using OffloadArray2D = Array< RealType, 2, OffloadPinnedAllocator< RealType > >
 
using OffloadVector = Vector< ValueType, OffloadPinnedAllocator< ValueType > >
 
using OffloadIntVector = Vector< int, OffloadPinnedAllocator< int > >
 

Public Member Functions

 SoaAtomicBasisSet (int lmax, bool addsignforM=false)
 the constructor More...
 
void checkInVariables (opt_variables_type &active)
 
void checkOutVariables (const opt_variables_type &active)
 
void resetParameters (const opt_variables_type &active)
 
int getBasisSetSize () const
 return the number of basis functions More...
 
void setPBCParams (const TinyVector< int, 3 > &pbc_images, const TinyVector< double, 3 > supertwist, const OffloadVector &PeriodicImagePhaseFactors, const OffloadArray2D &PeriodicImageDisplacements)
 Set the number of periodic image for the evaluation of the orbitals and the phase factor. More...
 
void finalize ()
 implement a BasisSetBase virtual function More...
 
template<typename T >
void setRmax (T rmax)
 Set Rmax. More...
 
void setCenter (int c, int offset)
 set the current offset More...
 
void queryOrbitalsForSType (std::vector< bool > &s_orbitals) const
 Sets a boolean vector for S-type orbitals. Used for cusp correction. More...
 
template<typename LAT , typename T , typename PosType , typename VGL >
void evaluateVGL (const LAT &lattice, const T r, const PosType &dr, const size_t offset, VGL &vgl, PosType Tv)
 evaluate VGL More...
 
template<typename LAT , typename T , typename PosType , typename VGH >
void evaluateVGH (const LAT &lattice, const T r, const PosType &dr, const size_t offset, VGH &vgh, PosType Tv)
 
template<typename LAT , typename T , typename PosType , typename VGHGH >
void evaluateVGHGH (const LAT &lattice, const T r, const PosType &dr, const size_t offset, VGHGH &vghgh, PosType Tv)
 
template<typename LAT , typename T , typename PosType , typename VT >
void evaluateV (const LAT &lattice, const T r, const PosType &dr, VT *restrict psi, PosType Tv)
 evaluate V More...
 
template<typename LAT , typename VT >
void mw_evaluateVGL (const RefVectorWithLeader< SoaAtomicBasisSet > &atom_bs_list, const LAT &lattice, Array< VT, 3, OffloadPinnedAllocator< VT >> &psi_vgl, const Vector< RealType, OffloadPinnedAllocator< RealType >> &displ_list, const Vector< RealType, OffloadPinnedAllocator< RealType >> &Tv_list, const size_t nElec, const size_t nBasTot, const size_t center_idx, const size_t BasisOffset, const size_t NumCenters)
 evaluate VGL for multiple electrons More...
 
template<typename LAT , typename VT >
void mw_evaluateV (const RefVectorWithLeader< SoaAtomicBasisSet > &atom_bs_list, const LAT &lattice, Array< VT, 2, OffloadPinnedAllocator< VT >> &psi, const Vector< RealType, OffloadPinnedAllocator< RealType >> &displ_list, const Vector< RealType, OffloadPinnedAllocator< RealType >> &Tv_list, const size_t nElec, const size_t nBasTot, const size_t center_idx, const size_t BasisOffset, const size_t NumCenters)
 evaluate for multiple electrons More...
 
void createResource (ResourceCollection &collection) const
 
void acquireResource (ResourceCollection &collection, const RefVectorWithLeader< SoaAtomicBasisSet > &atom_basis_list) const
 
void releaseResource (ResourceCollection &collection, const RefVectorWithLeader< SoaAtomicBasisSet > &atom_basis_list) const
 

Private Attributes

ResourceHandle< SoaAtomicBSetMultiWalkerMem > mw_mem_handle_
 multi walker resource handle More...
 
int BasisSetSize
 size of the basis set More...
 
TinyVector< int, 3 > PBCImages
 Number of Cell images for the evaluation of the orbital with PBC. If No PBC, should be 0;. More...
 
TinyVector< double, 3 > SuperTwist
 Coordinates of SuperTwist. More...
 
RealType Rmax
 maximum radius of this center More...
 
SH Ylm
 spherical harmonics More...
 
ROT MultiRnl
 radial orbitals More...
 
std::vector< QuantumNumberType > RnlID
 container for the quantum-numbers More...
 
VectorSoaContainer< RealType, 4 > tempS
 temporary storage More...
 
std::shared_ptr< OffloadVector > periodic_image_phase_factors_ptr_
 Phase Factor array of images. More...
 
std::shared_ptr< OffloadArray2D > periodic_image_displacements_ptr_
 Displacements of images. More...
 
OffloadVector & periodic_image_phase_factors_
 reference to the phase factor array of images More...
 
OffloadArray2D & periodic_image_displacements_
 reference to the displacements of images More...
 
const std::shared_ptr< OffloadIntVector > NL_ptr_
 index of the corresponding radial orbital with quantum numbers $ (n,l) $ More...
 
const std::shared_ptr< OffloadIntVector > LM_ptr_
 index of the corresponding real Spherical Harmonic with quantum numbers $ (l,m) $ More...
 
OffloadIntVector & NL
 reference to NL_ptr_ More...
 
OffloadIntVector & LM
 reference to LM_ptr_ More...
 
NewTimer & ylm_timer_
 
NewTimer & rnl_timer_
 
NewTimer & pbc_timer_
 
NewTimer & nelec_pbc_timer_
 
NewTimer & phase_timer_
 
NewTimer & psi_timer_
 

Friends

template<typename COT >
class AOBasisBuilder
 
template<typename COT >
class RadialOrbitalSetBuilder
 

Detailed Description

template<typename ROT, typename SH>
class qmcplusplus::SoaAtomicBasisSet< ROT, SH >

Definition at line 31 of file SoaAtomicBasisSet.h.

Member Typedef Documentation

◆ GridType

using GridType = typename ROT::GridType

Definition at line 36 of file SoaAtomicBasisSet.h.

◆ OffloadArray2D

using OffloadArray2D = Array<RealType, 2, OffloadPinnedAllocator<RealType> >

Definition at line 40 of file SoaAtomicBasisSet.h.

◆ OffloadArray3D

using OffloadArray3D = Array<RealType, 3, OffloadPinnedAllocator<RealType> >

Definition at line 39 of file SoaAtomicBasisSet.h.

◆ OffloadArray4D

using OffloadArray4D = Array<RealType, 4, OffloadPinnedAllocator<RealType> >

Definition at line 38 of file SoaAtomicBasisSet.h.

◆ OffloadIntVector

using OffloadIntVector = Vector<int, OffloadPinnedAllocator<int> >

Definition at line 42 of file SoaAtomicBasisSet.h.

◆ OffloadVector

using OffloadVector = Vector<ValueType, OffloadPinnedAllocator<ValueType> >

Definition at line 41 of file SoaAtomicBasisSet.h.

◆ RadialOrbital_t

using RadialOrbital_t = ROT

Definition at line 34 of file SoaAtomicBasisSet.h.

◆ RealType

using RealType = typename ROT::RealType

Definition at line 35 of file SoaAtomicBasisSet.h.

◆ ValueType

using ValueType = typename QMCTraits::ValueType

Definition at line 37 of file SoaAtomicBasisSet.h.

Constructor & Destructor Documentation

◆ SoaAtomicBasisSet()

SoaAtomicBasisSet ( int  lmax,
bool  addsignforM = false 
)
inlineexplicit

the constructor

Definition at line 45 of file SoaAtomicBasisSet.h.

46  : Ylm(lmax, addsignforM),
47  periodic_image_phase_factors_ptr_(std::make_shared<OffloadVector>()),
48  periodic_image_displacements_ptr_(std::make_shared<OffloadArray2D>()),
49  periodic_image_phase_factors_(*periodic_image_phase_factors_ptr_),
50  periodic_image_displacements_(*periodic_image_displacements_ptr_),
51  NL_ptr_(std::make_shared<OffloadIntVector>()),
52  LM_ptr_(std::make_shared<OffloadIntVector>()),
53  NL(*NL_ptr_),
54  LM(*LM_ptr_),
55  ylm_timer_(createGlobalTimer("SoaAtomicBasisSet::Ylm", timer_level_fine)),
56  rnl_timer_(createGlobalTimer("SoaAtomicBasisSet::Rnl", timer_level_fine)),
57  pbc_timer_(createGlobalTimer("SoaAtomicBasisSet::pbc_images", timer_level_fine)),
58  nelec_pbc_timer_(createGlobalTimer("SoaAtomicBasisSet::nelec_pbc_images", timer_level_fine)),
59  phase_timer_(createGlobalTimer("SoaAtomicBasisSet::phase", timer_level_fine)),
60  psi_timer_(createGlobalTimer("SoaAtomicBasisSet::psi", timer_level_fine))
61  {}
qmcplusplus::SoaAtomicBasisSet::NL_ptr_
const std::shared_ptr< OffloadIntVector > NL_ptr_
index of the corresponding radial orbital with quantum numbers
Definition: SoaAtomicBasisSet.h:1155
qmcplusplus::SoaAtomicBasisSet::LM_ptr_
const std::shared_ptr< OffloadIntVector > LM_ptr_
index of the corresponding real Spherical Harmonic with quantum numbers
Definition: SoaAtomicBasisSet.h:1157
qmcplusplus::SoaAtomicBasisSet::NL
OffloadIntVector & NL
reference to NL_ptr_
Definition: SoaAtomicBasisSet.h:1159
qmcplusplus::SoaAtomicBasisSet::periodic_image_phase_factors_ptr_
std::shared_ptr< OffloadVector > periodic_image_phase_factors_ptr_
Phase Factor array of images.
Definition: SoaAtomicBasisSet.h:1147
qmcplusplus::createGlobalTimer
NewTimer & createGlobalTimer(const std::string &myname, timer_levels mylevel)
Definition: TimerManager.cpp:51
qmcplusplus::SoaAtomicBasisSet::periodic_image_displacements_ptr_
std::shared_ptr< OffloadArray2D > periodic_image_displacements_ptr_
Displacements of images.
Definition: SoaAtomicBasisSet.h:1149
qmcplusplus::SoaAtomicBasisSet::periodic_image_phase_factors_
OffloadVector & periodic_image_phase_factors_
reference to the phase factor array of images
Definition: SoaAtomicBasisSet.h:1151
qmcplusplus::SoaAtomicBasisSet::periodic_image_displacements_
OffloadArray2D & periodic_image_displacements_
reference to the displacements of images
Definition: SoaAtomicBasisSet.h:1153
qmcplusplus::SoaAtomicBasisSet::LM
OffloadIntVector & LM
reference to LM_ptr_
Definition: SoaAtomicBasisSet.h:1161

Member Function Documentation

◆ acquireResource()

void acquireResource ( ResourceCollection &  collection,
const RefVectorWithLeader< SoaAtomicBasisSet< ROT, SH > > &  atom_basis_list 
) const
inline

Definition at line 1091 of file SoaAtomicBasisSet.h.

References RefVectorWithLeader< T >::getLeader(), ResourceCollection::lendResource(), and SoaAtomicBasisSet< ROT, SH >::mw_mem_handle_.

1093  {
1094  assert(this == &atom_basis_list.getLeader());
1095  atom_basis_list.template getCastedLeader<SoaAtomicBasisSet>().mw_mem_handle_ =
1096  collection.lendResource<SoaAtomicBSetMultiWalkerMem>();
1097  }
qmcplusplus::SoaAtomicBasisSet::mw_mem_handle_
ResourceHandle< SoaAtomicBSetMultiWalkerMem > mw_mem_handle_
multi walker resource handle
Definition: SoaAtomicBasisSet.h:1129

◆ checkInVariables()

void checkInVariables ( opt_variables_type &  active)
inline

Definition at line 63 of file SoaAtomicBasisSet.h.

64  {
65  //for(size_t nl=0; nl<Rnl.size(); nl++)
66  // Rnl[nl]->checkInVariables(active);
67  }

◆ checkOutVariables()

void checkOutVariables ( const opt_variables_type &  active)
inline

Definition at line 69 of file SoaAtomicBasisSet.h.

70  {
71  //for(size_t nl=0; nl<Rnl.size(); nl++)
72  // Rnl[nl]->checkOutVariables(active);
73  }

◆ createResource()

void createResource ( ResourceCollection &  collection) const
inline

Definition at line 1086 of file SoaAtomicBasisSet.h.

References ResourceCollection::addResource().

1087  {
1088  collection.addResource(std::make_unique<SoaAtomicBSetMultiWalkerMem>());
1089  }

◆ evaluateV()

void evaluateV ( const LAT &  lattice,
const T  r,
const PosType &  dr,
VT *restrict  psi,
PosType  Tv 
)
inline

evaluate V

Phase for PBC containing the phase for the nearest image displacement and the correction due to the Distance table.

Definition at line 662 of file SoaAtomicBasisSet.h.

References SoaAtomicBasisSet< ROT, SH >::BasisSetSize, VectorSoaContainer< T, D, Alloc >::data(), qmcplusplus::dot(), qmcplusplus::lattice, SoaAtomicBasisSet< ROT, SH >::LM, SoaAtomicBasisSet< ROT, SH >::MultiRnl, SoaAtomicBasisSet< ROT, SH >::NL, SoaAtomicBasisSet< ROT, SH >::PBCImages, SoaAtomicBasisSet< ROT, SH >::periodic_image_phase_factors_, SoaAtomicBasisSet< ROT, SH >::Rmax, qmcplusplus::Units::time::s, qmcplusplus::sincos(), qmcplusplus::sqrt(), SoaAtomicBasisSet< ROT, SH >::SuperTwist, SoaAtomicBasisSet< ROT, SH >::tempS, and SoaAtomicBasisSet< ROT, SH >::Ylm.

663  {
664  int TransX, TransY, TransZ;
665 
666  PosType dr_new;
667  T r_new;
668 
669 #if not defined(QMC_COMPLEX)
670  const ValueType correctphase = 1.0;
671 #else
672 
673  RealType phasearg = SuperTwist[0] * Tv[0] + SuperTwist[1] * Tv[1] + SuperTwist[2] * Tv[2];
674  RealType s, c;
675  qmcplusplus::sincos(-phasearg, &s, &c);
676  const ValueType correctphase(c, s);
677 
678 #endif
679 
680  RealType* restrict ylm_v = tempS.data(0);
681  RealType* restrict phi_r = tempS.data(1);
682 
683  for (size_t ib = 0; ib < BasisSetSize; ++ib)
684  psi[ib] = 0;
685  //Phase_idx (iter) needs to be initialized at -1 as it has to be incremented first to comply with the if statement (r_new >=Rmax)
686  int iter = -1;
687  for (int i = 0; i <= PBCImages[0]; i++) //loop Translation over X
688  {
689  //Allows to increment cells from 0,1,-1,2,-2,3,-3 etc...
690  TransX = ((i % 2) * 2 - 1) * ((i + 1) / 2);
691  for (int j = 0; j <= PBCImages[1]; j++) //loop Translation over Y
692  {
693  //Allows to increment cells from 0,1,-1,2,-2,3,-3 etc...
694  TransY = ((j % 2) * 2 - 1) * ((j + 1) / 2);
695  for (int k = 0; k <= PBCImages[2]; k++) //loop Translation over Z
696  {
697  //Allows to increment cells from 0,1,-1,2,-2,3,-3 etc...
698  TransZ = ((k % 2) * 2 - 1) * ((k + 1) / 2);
699 
700  dr_new[0] = dr[0] + (TransX * lattice.R(0, 0) + TransY * lattice.R(1, 0) + TransZ * lattice.R(2, 0));
701  dr_new[1] = dr[1] + (TransX * lattice.R(0, 1) + TransY * lattice.R(1, 1) + TransZ * lattice.R(2, 1));
702  dr_new[2] = dr[2] + (TransX * lattice.R(0, 2) + TransY * lattice.R(1, 2) + TransZ * lattice.R(2, 2));
703 
704  r_new = std::sqrt(dot(dr_new, dr_new));
705  iter++;
706  if (r_new >= Rmax)
707  continue;
708 
709  Ylm.evaluateV(-dr_new[0], -dr_new[1], -dr_new[2], ylm_v);
710  MultiRnl.evaluate(r_new, phi_r);
711  ///Phase for PBC containing the phase for the nearest image displacement and the correction due to the Distance table.
712  const ValueType Phase = periodic_image_phase_factors_[iter] * correctphase;
713  for (size_t ib = 0; ib < BasisSetSize; ++ib)
714  psi[ib] += ylm_v[LM[ib]] * phi_r[NL[ib]] * Phase;
715  }
716  }
717  }
718  }
qmcplusplus::SoaAtomicBasisSet::Rmax
RealType Rmax
maximum radius of this center
Definition: SoaAtomicBasisSet.h:1137
qmcplusplus::SoaAtomicBasisSet::SuperTwist
TinyVector< double, 3 > SuperTwist
Coordinates of SuperTwist.
Definition: SoaAtomicBasisSet.h:1135
qmcplusplus::SoaAtomicBasisSet::BasisSetSize
int BasisSetSize
size of the basis set
Definition: SoaAtomicBasisSet.h:1131
qmcplusplus::SoaAtomicBasisSet::tempS
VectorSoaContainer< RealType, 4 > tempS
temporary storage
Definition: SoaAtomicBasisSet.h:1145
qmcplusplus::SoaAtomicBasisSet::PBCImages
TinyVector< int, 3 > PBCImages
Number of Cell images for the evaluation of the orbital with PBC. If No PBC, should be 0;...
Definition: SoaAtomicBasisSet.h:1133
PosType
QMCTraits::PosType PosType
Definition: qmcfinitesize.cpp:48
qmcplusplus::lattice
CrystalLattice< OHMMS_PRECISION, OHMMS_DIM > lattice
Definition: test_SpinDensityNew.cpp:142
qmcplusplus::SoaAtomicBasisSet::NL
OffloadIntVector & NL
reference to NL_ptr_
Definition: SoaAtomicBasisSet.h:1159
qmcplusplus::SoaAtomicBasisSet::ValueType
typename QMCTraits::ValueType ValueType
Definition: SoaAtomicBasisSet.h:37
qmcplusplus::SoaAtomicBasisSet::periodic_image_phase_factors_
OffloadVector & periodic_image_phase_factors_
reference to the phase factor array of images
Definition: SoaAtomicBasisSet.h:1151
qmcplusplus::sqrt
MakeReturn< UnaryNode< FnSqrt, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t > >::Expression_t sqrt(const Vector< T1, C1 > &l)
Definition: OhmmsVectorOperators.h:136
RealType
QMCTraits::RealType RealType
Definition: qmcfinitesize.cpp:47
qmcplusplus::SoaAtomicBasisSet::LM
OffloadIntVector & LM
reference to LM_ptr_
Definition: SoaAtomicBasisSet.h:1161
qmcplusplus::sincos
void sincos(T a, T *restrict s, T *restrict c)
sincos function wrapper
Definition: math.hpp:62
qmcplusplus::dot
Tensor< typename BinaryReturn< T1, T2, OpMultiply >::Type_t, D > dot(const AntiSymTensor< T1, D > &lhs, const AntiSymTensor< T2, D > &rhs)
Definition: AntiSymTensor.h:520

◆ evaluateVGH()

void evaluateVGH ( const LAT &  lattice,
const T  r,
const PosType &  dr,
const size_t  offset,
VGH &  vgh,
PosType  Tv 
)
inline

Phase for PBC containing the phase for the nearest image displacement and the correction due to the Distance table.

Definition at line 253 of file SoaAtomicBasisSet.h.

References SoaAtomicBasisSet< ROT, SH >::BasisSetSize, BLAS::cone, VectorSoaContainer< T, D, Alloc >::data(), qmcplusplus::dot(), qmcplusplus::lattice, SoaAtomicBasisSet< ROT, SH >::LM, SoaAtomicBasisSet< ROT, SH >::MultiRnl, SoaAtomicBasisSet< ROT, SH >::NL, SoaAtomicBasisSet< ROT, SH >::PBCImages, SoaAtomicBasisSet< ROT, SH >::periodic_image_phase_factors_, SoaAtomicBasisSet< ROT, SH >::Rmax, qmcplusplus::Units::time::s, qmcplusplus::sincos(), qmcplusplus::sqrt(), SoaAtomicBasisSet< ROT, SH >::SuperTwist, SoaAtomicBasisSet< ROT, SH >::tempS, and SoaAtomicBasisSet< ROT, SH >::Ylm.

254  {
255  int TransX, TransY, TransZ;
256 
257  PosType dr_new;
258  T r_new;
259 
260  //This is needed because of mixed precision builds. Putting 1.0 and 2.0 directly into final
261  //dpsi and dhpsi assignments at the end of this function can occasionally cause whole RHS
262  //to be typed as double, which is bad.
263  constexpr T cone(1.);
264  constexpr T ctwo(2.);
265 
266 #if not defined(QMC_COMPLEX)
267  const ValueType correctphase = 1;
268 #else
269 
270  RealType phasearg = SuperTwist[0] * Tv[0] + SuperTwist[1] * Tv[1] + SuperTwist[2] * Tv[2];
271  RealType s, c;
272  qmcplusplus::sincos(-phasearg, &s, &c);
273  const ValueType correctphase(c, s);
274 #endif
275 
276  //one can assert the alignment
277  RealType* restrict phi = tempS.data(0);
278  RealType* restrict dphi = tempS.data(1);
279  RealType* restrict d2phi = tempS.data(2);
280 
281  //V,Gx,Gy,Gz,L
282  auto* restrict psi = vgh.data(0) + offset;
283  const T* restrict ylm_v = Ylm[0]; //value
284  auto* restrict dpsi_x = vgh.data(1) + offset;
285  const T* restrict ylm_x = Ylm[1]; //gradX
286  auto* restrict dpsi_y = vgh.data(2) + offset;
287  const T* restrict ylm_y = Ylm[2]; //gradY
288  auto* restrict dpsi_z = vgh.data(3) + offset;
289  const T* restrict ylm_z = Ylm[3]; //gradZ
290 
291  auto* restrict dhpsi_xx = vgh.data(4) + offset;
292  const T* restrict ylm_xx = Ylm[4];
293  auto* restrict dhpsi_xy = vgh.data(5) + offset;
294  const T* restrict ylm_xy = Ylm[5];
295  auto* restrict dhpsi_xz = vgh.data(6) + offset;
296  const T* restrict ylm_xz = Ylm[6];
297  auto* restrict dhpsi_yy = vgh.data(7) + offset;
298  const T* restrict ylm_yy = Ylm[7];
299  auto* restrict dhpsi_yz = vgh.data(8) + offset;
300  const T* restrict ylm_yz = Ylm[8];
301  auto* restrict dhpsi_zz = vgh.data(9) + offset;
302  const T* restrict ylm_zz = Ylm[9];
303 
304  for (size_t ib = 0; ib < BasisSetSize; ++ib)
305  {
306  psi[ib] = 0;
307  dpsi_x[ib] = 0;
308  dpsi_y[ib] = 0;
309  dpsi_z[ib] = 0;
310  dhpsi_xx[ib] = 0;
311  dhpsi_xy[ib] = 0;
312  dhpsi_xz[ib] = 0;
313  dhpsi_yy[ib] = 0;
314  dhpsi_yz[ib] = 0;
315  dhpsi_zz[ib] = 0;
316  // d2psi[ib] = 0;
317  }
318 
319  //Phase_idx (iter) needs to be initialized at -1 as it has to be incremented first to comply with the if statement (r_new >=Rmax)
320  int iter = -1;
321  for (int i = 0; i <= PBCImages[0]; i++) //loop Translation over X
322  {
323  //Allows to increment cells from 0,1,-1,2,-2,3,-3 etc...
324  TransX = ((i % 2) * 2 - 1) * ((i + 1) / 2);
325  for (int j = 0; j <= PBCImages[1]; j++) //loop Translation over Y
326  {
327  //Allows to increment cells from 0,1,-1,2,-2,3,-3 etc...
328  TransY = ((j % 2) * 2 - 1) * ((j + 1) / 2);
329  for (int k = 0; k <= PBCImages[2]; k++) //loop Translation over Z
330  {
331  //Allows to increment cells from 0,1,-1,2,-2,3,-3 etc...
332  TransZ = ((k % 2) * 2 - 1) * ((k + 1) / 2);
333  dr_new[0] = dr[0] + TransX * lattice.R(0, 0) + TransY * lattice.R(1, 0) + TransZ * lattice.R(2, 0);
334  dr_new[1] = dr[1] + TransX * lattice.R(0, 1) + TransY * lattice.R(1, 1) + TransZ * lattice.R(2, 1);
335  dr_new[2] = dr[2] + TransX * lattice.R(0, 2) + TransY * lattice.R(1, 2) + TransZ * lattice.R(2, 2);
336  r_new = std::sqrt(dot(dr_new, dr_new));
337 
338  //const size_t ib_max=NL.size();
339  iter++;
340  if (r_new >= Rmax)
341  continue;
342 
343  //SIGN Change!!
344  const T x = -dr_new[0], y = -dr_new[1], z = -dr_new[2];
345  Ylm.evaluateVGH(x, y, z);
346 
347  MultiRnl.evaluate(r_new, phi, dphi, d2phi);
348 
349  const T rinv = cone / r_new;
350 
351  ///Phase for PBC containing the phase for the nearest image displacement and the correction due to the Distance table.
352  const ValueType Phase = periodic_image_phase_factors_[iter] * correctphase;
353 
354  for (size_t ib = 0; ib < BasisSetSize; ++ib)
355  {
356  const int nl(NL[ib]);
357  const int lm(LM[ib]);
358  const T drnloverr = rinv * dphi[nl];
359  const T ang = ylm_v[lm];
360  const T gr_x = drnloverr * x;
361  const T gr_y = drnloverr * y;
362  const T gr_z = drnloverr * z;
363 
364  //The non-strictly diagonal term in \partial_i \partial_j R_{nl} is
365  // \frac{x_i x_j}{r^2}\left(\frac{\partial^2 R_{nl}}{\partial r^2} - \frac{1}{r}\frac{\partial R_{nl}}{\partial r})
366  // To save recomputation, I evaluate everything except the x_i*x_j term once, and store it in
367  // gr2_tmp. The full term is obtained by x_i*x_j*gr2_tmp.
368  const T gr2_tmp = rinv * rinv * (d2phi[nl] - drnloverr);
369  const T gr_xx = x * x * gr2_tmp + drnloverr;
370  const T gr_xy = x * y * gr2_tmp;
371  const T gr_xz = x * z * gr2_tmp;
372  const T gr_yy = y * y * gr2_tmp + drnloverr;
373  const T gr_yz = y * z * gr2_tmp;
374  const T gr_zz = z * z * gr2_tmp + drnloverr;
375 
376  const T ang_x = ylm_x[lm];
377  const T ang_y = ylm_y[lm];
378  const T ang_z = ylm_z[lm];
379  const T ang_xx = ylm_xx[lm];
380  const T ang_xy = ylm_xy[lm];
381  const T ang_xz = ylm_xz[lm];
382  const T ang_yy = ylm_yy[lm];
383  const T ang_yz = ylm_yz[lm];
384  const T ang_zz = ylm_zz[lm];
385 
386  const T vr = phi[nl];
387 
388  psi[ib] += ang * vr * Phase;
389  dpsi_x[ib] += (ang * gr_x + vr * ang_x) * Phase;
390  dpsi_y[ib] += (ang * gr_y + vr * ang_y) * Phase;
391  dpsi_z[ib] += (ang * gr_z + vr * ang_z) * Phase;
392 
393 
394  // \partial_i \partial_j (R*Y) = Y \partial_i \partial_j R + R \partial_i \partial_j Y
395  // + (\partial_i R) (\partial_j Y) + (\partial_j R)(\partial_i Y)
396  dhpsi_xx[ib] += (gr_xx * ang + ang_xx * vr + ctwo * gr_x * ang_x) * Phase;
397  dhpsi_xy[ib] += (gr_xy * ang + ang_xy * vr + gr_x * ang_y + gr_y * ang_x) * Phase;
398  dhpsi_xz[ib] += (gr_xz * ang + ang_xz * vr + gr_x * ang_z + gr_z * ang_x) * Phase;
399  dhpsi_yy[ib] += (gr_yy * ang + ang_yy * vr + ctwo * gr_y * ang_y) * Phase;
400  dhpsi_yz[ib] += (gr_yz * ang + ang_yz * vr + gr_y * ang_z + gr_z * ang_y) * Phase;
401  dhpsi_zz[ib] += (gr_zz * ang + ang_zz * vr + ctwo * gr_z * ang_z) * Phase;
402  }
403  }
404  }
405  }
406  }
qmcplusplus::SoaAtomicBasisSet::Rmax
RealType Rmax
maximum radius of this center
Definition: SoaAtomicBasisSet.h:1137
qmcplusplus::SoaAtomicBasisSet::SuperTwist
TinyVector< double, 3 > SuperTwist
Coordinates of SuperTwist.
Definition: SoaAtomicBasisSet.h:1135
BLAS::cone
constexpr std::complex< float > cone
Definition: BLAS.hpp:50
qmcplusplus::SoaAtomicBasisSet::BasisSetSize
int BasisSetSize
size of the basis set
Definition: SoaAtomicBasisSet.h:1131
qmcplusplus::SoaAtomicBasisSet::tempS
VectorSoaContainer< RealType, 4 > tempS
temporary storage
Definition: SoaAtomicBasisSet.h:1145
qmcplusplus::SoaAtomicBasisSet::PBCImages
TinyVector< int, 3 > PBCImages
Number of Cell images for the evaluation of the orbital with PBC. If No PBC, should be 0;...
Definition: SoaAtomicBasisSet.h:1133
PosType
QMCTraits::PosType PosType
Definition: qmcfinitesize.cpp:48
qmcplusplus::lattice
CrystalLattice< OHMMS_PRECISION, OHMMS_DIM > lattice
Definition: test_SpinDensityNew.cpp:142
qmcplusplus::SoaAtomicBasisSet::NL
OffloadIntVector & NL
reference to NL_ptr_
Definition: SoaAtomicBasisSet.h:1159
qmcplusplus::SoaAtomicBasisSet::ValueType
typename QMCTraits::ValueType ValueType
Definition: SoaAtomicBasisSet.h:37
qmcplusplus::SoaAtomicBasisSet::periodic_image_phase_factors_
OffloadVector & periodic_image_phase_factors_
reference to the phase factor array of images
Definition: SoaAtomicBasisSet.h:1151
qmcplusplus::sqrt
MakeReturn< UnaryNode< FnSqrt, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t > >::Expression_t sqrt(const Vector< T1, C1 > &l)
Definition: OhmmsVectorOperators.h:136
RealType
QMCTraits::RealType RealType
Definition: qmcfinitesize.cpp:47
qmcplusplus::SoaAtomicBasisSet::LM
OffloadIntVector & LM
reference to LM_ptr_
Definition: SoaAtomicBasisSet.h:1161
qmcplusplus::sincos
void sincos(T a, T *restrict s, T *restrict c)
sincos function wrapper
Definition: math.hpp:62
qmcplusplus::dot
Tensor< typename BinaryReturn< T1, T2, OpMultiply >::Type_t, D > dot(const AntiSymTensor< T1, D > &lhs, const AntiSymTensor< T2, D > &rhs)
Definition: AntiSymTensor.h:520

◆ evaluateVGHGH()

void evaluateVGHGH ( const LAT &  lattice,
const T  r,
const PosType &  dr,
const size_t  offset,
VGHGH &  vghgh,
PosType  Tv 
)
inline

Phase for PBC containing the phase for the nearest image displacement and the correction due to the Distance table.

Definition at line 409 of file SoaAtomicBasisSet.h.

References SoaAtomicBasisSet< ROT, SH >::BasisSetSize, BLAS::cone, VectorSoaContainer< T, D, Alloc >::data(), qmcplusplus::dot(), qmcplusplus::lattice, SoaAtomicBasisSet< ROT, SH >::LM, SoaAtomicBasisSet< ROT, SH >::MultiRnl, SoaAtomicBasisSet< ROT, SH >::NL, SoaAtomicBasisSet< ROT, SH >::PBCImages, SoaAtomicBasisSet< ROT, SH >::periodic_image_phase_factors_, SoaAtomicBasisSet< ROT, SH >::Rmax, qmcplusplus::Units::time::s, qmcplusplus::sincos(), qmcplusplus::sqrt(), SoaAtomicBasisSet< ROT, SH >::SuperTwist, SoaAtomicBasisSet< ROT, SH >::tempS, and SoaAtomicBasisSet< ROT, SH >::Ylm.

415  {
416  int TransX, TransY, TransZ;
417 
418  PosType dr_new;
419  T r_new;
420 
421  //This is needed because of mixed precision builds. Putting 1.0, 2.0, and 3.0 directly into final
422  //dpsi, dhpsi, and dghpsi assignments at the end of this function can occasionally cause whole RHS
423  //to be typed as double, which is bad.
424  constexpr T cone(1.0);
425  constexpr T ctwo(2.0);
426  constexpr T cthree(3.0);
427 
428 #if not defined(QMC_COMPLEX)
429  const ValueType correctphase = 1.0;
430 #else
431 
432  RealType phasearg = SuperTwist[0] * Tv[0] + SuperTwist[1] * Tv[1] + SuperTwist[2] * Tv[2];
433  RealType s, c;
434  qmcplusplus::sincos(-phasearg, &s, &c);
435  const ValueType correctphase(c, s);
436 #endif
437 
438  //one can assert the alignment
439  RealType* restrict phi = tempS.data(0);
440  RealType* restrict dphi = tempS.data(1);
441  RealType* restrict d2phi = tempS.data(2);
442  RealType* restrict d3phi = tempS.data(3);
443 
444  //V,Gx,Gy,Gz,L
445  auto* restrict psi = vghgh.data(0) + offset;
446  const T* restrict ylm_v = Ylm[0]; //value
447  auto* restrict dpsi_x = vghgh.data(1) + offset;
448  const T* restrict ylm_x = Ylm[1]; //gradX
449  auto* restrict dpsi_y = vghgh.data(2) + offset;
450  const T* restrict ylm_y = Ylm[2]; //gradY
451  auto* restrict dpsi_z = vghgh.data(3) + offset;
452  const T* restrict ylm_z = Ylm[3]; //gradZ
453 
454  auto* restrict dhpsi_xx = vghgh.data(4) + offset;
455  const T* restrict ylm_xx = Ylm[4];
456  auto* restrict dhpsi_xy = vghgh.data(5) + offset;
457  const T* restrict ylm_xy = Ylm[5];
458  auto* restrict dhpsi_xz = vghgh.data(6) + offset;
459  const T* restrict ylm_xz = Ylm[6];
460  auto* restrict dhpsi_yy = vghgh.data(7) + offset;
461  const T* restrict ylm_yy = Ylm[7];
462  auto* restrict dhpsi_yz = vghgh.data(8) + offset;
463  const T* restrict ylm_yz = Ylm[8];
464  auto* restrict dhpsi_zz = vghgh.data(9) + offset;
465  const T* restrict ylm_zz = Ylm[9];
466 
467  auto* restrict dghpsi_xxx = vghgh.data(10) + offset;
468  const T* restrict ylm_xxx = Ylm[10];
469  auto* restrict dghpsi_xxy = vghgh.data(11) + offset;
470  const T* restrict ylm_xxy = Ylm[11];
471  auto* restrict dghpsi_xxz = vghgh.data(12) + offset;
472  const T* restrict ylm_xxz = Ylm[12];
473  auto* restrict dghpsi_xyy = vghgh.data(13) + offset;
474  const T* restrict ylm_xyy = Ylm[13];
475  auto* restrict dghpsi_xyz = vghgh.data(14) + offset;
476  const T* restrict ylm_xyz = Ylm[14];
477  auto* restrict dghpsi_xzz = vghgh.data(15) + offset;
478  const T* restrict ylm_xzz = Ylm[15];
479  auto* restrict dghpsi_yyy = vghgh.data(16) + offset;
480  const T* restrict ylm_yyy = Ylm[16];
481  auto* restrict dghpsi_yyz = vghgh.data(17) + offset;
482  const T* restrict ylm_yyz = Ylm[17];
483  auto* restrict dghpsi_yzz = vghgh.data(18) + offset;
484  const T* restrict ylm_yzz = Ylm[18];
485  auto* restrict dghpsi_zzz = vghgh.data(19) + offset;
486  const T* restrict ylm_zzz = Ylm[19];
487 
488  for (size_t ib = 0; ib < BasisSetSize; ++ib)
489  {
490  psi[ib] = 0;
491 
492  dpsi_x[ib] = 0;
493  dpsi_y[ib] = 0;
494  dpsi_z[ib] = 0;
495 
496  dhpsi_xx[ib] = 0;
497  dhpsi_xy[ib] = 0;
498  dhpsi_xz[ib] = 0;
499  dhpsi_yy[ib] = 0;
500  dhpsi_yz[ib] = 0;
501  dhpsi_zz[ib] = 0;
502 
503  dghpsi_xxx[ib] = 0;
504  dghpsi_xxy[ib] = 0;
505  dghpsi_xxz[ib] = 0;
506  dghpsi_xyy[ib] = 0;
507  dghpsi_xyz[ib] = 0;
508  dghpsi_xzz[ib] = 0;
509  dghpsi_yyy[ib] = 0;
510  dghpsi_yyz[ib] = 0;
511  dghpsi_yzz[ib] = 0;
512  dghpsi_zzz[ib] = 0;
513  }
514 
515  //Phase_idx (iter) needs to be initialized at -1 as it has to be incremented first to comply with the if statement (r_new >=Rmax)
516  int iter = -1;
517  for (int i = 0; i <= PBCImages[0]; i++) //loop Translation over X
518  {
519  //Allows to increment cells from 0,1,-1,2,-2,3,-3 etc...
520  TransX = ((i % 2) * 2 - 1) * ((i + 1) / 2);
521  for (int j = 0; j <= PBCImages[1]; j++) //loop Translation over Y
522  {
523  //Allows to increment cells from 0,1,-1,2,-2,3,-3 etc...
524  TransY = ((j % 2) * 2 - 1) * ((j + 1) / 2);
525  for (int k = 0; k <= PBCImages[2]; k++) //loop Translation over Z
526  {
527  //Allows to increment cells from 0,1,-1,2,-2,3,-3 etc...
528  TransZ = ((k % 2) * 2 - 1) * ((k + 1) / 2);
529  dr_new[0] = dr[0] + TransX * lattice.R(0, 0) + TransY * lattice.R(1, 0) + TransZ * lattice.R(2, 0);
530  dr_new[1] = dr[1] + TransX * lattice.R(0, 1) + TransY * lattice.R(1, 1) + TransZ * lattice.R(2, 1);
531  dr_new[2] = dr[2] + TransX * lattice.R(0, 2) + TransY * lattice.R(1, 2) + TransZ * lattice.R(2, 2);
532  r_new = std::sqrt(dot(dr_new, dr_new));
533 
534  //const size_t ib_max=NL.size();
535  iter++;
536  if (r_new >= Rmax)
537  continue;
538 
539  //SIGN Change!!
540  const T x = -dr_new[0], y = -dr_new[1], z = -dr_new[2];
541  Ylm.evaluateVGHGH(x, y, z);
542 
543  MultiRnl.evaluate(r_new, phi, dphi, d2phi, d3phi);
544 
545  const T rinv = cone / r_new;
546  const T xu = x * rinv, yu = y * rinv, zu = z * rinv;
547 
548  ///Phase for PBC containing the phase for the nearest image displacement and the correction due to the Distance table.
549  const ValueType Phase = periodic_image_phase_factors_[iter] * correctphase;
550 
551  for (size_t ib = 0; ib < BasisSetSize; ++ib)
552  {
553  const int nl(NL[ib]);
554  const int lm(LM[ib]);
555  const T drnloverr = rinv * dphi[nl];
556  const T ang = ylm_v[lm];
557  const T gr_x = drnloverr * x;
558  const T gr_y = drnloverr * y;
559  const T gr_z = drnloverr * z;
560 
561  //The non-strictly diagonal term in \partial_i \partial_j R_{nl} is
562  // \frac{x_i x_j}{r^2}\left(\frac{\partial^2 R_{nl}}{\partial r^2} - \frac{1}{r}\frac{\partial R_{nl}}{\partial r})
563  // To save recomputation, I evaluate everything except the x_i*x_j term once, and store it in
564  // gr2_tmp. The full term is obtained by x_i*x_j*gr2_tmp. This is p(r) in the notes.
565  const T gr2_tmp = rinv * (d2phi[nl] - drnloverr);
566 
567  const T gr_xx = x * xu * gr2_tmp + drnloverr;
568  const T gr_xy = x * yu * gr2_tmp;
569  const T gr_xz = x * zu * gr2_tmp;
570  const T gr_yy = y * yu * gr2_tmp + drnloverr;
571  const T gr_yz = y * zu * gr2_tmp;
572  const T gr_zz = z * zu * gr2_tmp + drnloverr;
573 
574  //This is q(r) in the notes.
575  const T gr3_tmp = d3phi[nl] - cthree * gr2_tmp;
576 
577  const T gr_xxx = xu * xu * xu * gr3_tmp + gr2_tmp * (3. * xu);
578  const T gr_xxy = xu * xu * yu * gr3_tmp + gr2_tmp * yu;
579  const T gr_xxz = xu * xu * zu * gr3_tmp + gr2_tmp * zu;
580  const T gr_xyy = xu * yu * yu * gr3_tmp + gr2_tmp * xu;
581  const T gr_xyz = xu * yu * zu * gr3_tmp;
582  const T gr_xzz = xu * zu * zu * gr3_tmp + gr2_tmp * xu;
583  const T gr_yyy = yu * yu * yu * gr3_tmp + gr2_tmp * (3. * yu);
584  const T gr_yyz = yu * yu * zu * gr3_tmp + gr2_tmp * zu;
585  const T gr_yzz = yu * zu * zu * gr3_tmp + gr2_tmp * yu;
586  const T gr_zzz = zu * zu * zu * gr3_tmp + gr2_tmp * (3. * zu);
587 
588 
589  //Angular derivatives up to third
590  const T ang_x = ylm_x[lm];
591  const T ang_y = ylm_y[lm];
592  const T ang_z = ylm_z[lm];
593 
594  const T ang_xx = ylm_xx[lm];
595  const T ang_xy = ylm_xy[lm];
596  const T ang_xz = ylm_xz[lm];
597  const T ang_yy = ylm_yy[lm];
598  const T ang_yz = ylm_yz[lm];
599  const T ang_zz = ylm_zz[lm];
600 
601  const T ang_xxx = ylm_xxx[lm];
602  const T ang_xxy = ylm_xxy[lm];
603  const T ang_xxz = ylm_xxz[lm];
604  const T ang_xyy = ylm_xyy[lm];
605  const T ang_xyz = ylm_xyz[lm];
606  const T ang_xzz = ylm_xzz[lm];
607  const T ang_yyy = ylm_yyy[lm];
608  const T ang_yyz = ylm_yyz[lm];
609  const T ang_yzz = ylm_yzz[lm];
610  const T ang_zzz = ylm_zzz[lm];
611 
612  const T vr = phi[nl];
613 
614  psi[ib] += ang * vr * Phase;
615  dpsi_x[ib] += (ang * gr_x + vr * ang_x) * Phase;
616  dpsi_y[ib] += (ang * gr_y + vr * ang_y) * Phase;
617  dpsi_z[ib] += (ang * gr_z + vr * ang_z) * Phase;
618 
619 
620  // \partial_i \partial_j (R*Y) = Y \partial_i \partial_j R + R \partial_i \partial_j Y
621  // + (\partial_i R) (\partial_j Y) + (\partial_j R)(\partial_i Y)
622  dhpsi_xx[ib] += (gr_xx * ang + ang_xx * vr + ctwo * gr_x * ang_x) * Phase;
623  dhpsi_xy[ib] += (gr_xy * ang + ang_xy * vr + gr_x * ang_y + gr_y * ang_x) * Phase;
624  dhpsi_xz[ib] += (gr_xz * ang + ang_xz * vr + gr_x * ang_z + gr_z * ang_x) * Phase;
625  dhpsi_yy[ib] += (gr_yy * ang + ang_yy * vr + ctwo * gr_y * ang_y) * Phase;
626  dhpsi_yz[ib] += (gr_yz * ang + ang_yz * vr + gr_y * ang_z + gr_z * ang_y) * Phase;
627  dhpsi_zz[ib] += (gr_zz * ang + ang_zz * vr + ctwo * gr_z * ang_z) * Phase;
628 
629  dghpsi_xxx[ib] += (gr_xxx * ang + vr * ang_xxx + cthree * gr_xx * ang_x + cthree * gr_x * ang_xx) * Phase;
630  dghpsi_xxy[ib] += (gr_xxy * ang + vr * ang_xxy + gr_xx * ang_y + ang_xx * gr_y + ctwo * gr_xy * ang_x +
631  ctwo * ang_xy * gr_x) *
632  Phase;
633  dghpsi_xxz[ib] += (gr_xxz * ang + vr * ang_xxz + gr_xx * ang_z + ang_xx * gr_z + ctwo * gr_xz * ang_x +
634  ctwo * ang_xz * gr_x) *
635  Phase;
636  dghpsi_xyy[ib] += (gr_xyy * ang + vr * ang_xyy + gr_yy * ang_x + ang_yy * gr_x + ctwo * gr_xy * ang_y +
637  ctwo * ang_xy * gr_y) *
638  Phase;
639  dghpsi_xyz[ib] += (gr_xyz * ang + vr * ang_xyz + gr_xy * ang_z + ang_xy * gr_z + gr_yz * ang_x +
640  ang_yz * gr_x + gr_xz * ang_y + ang_xz * gr_y) *
641  Phase;
642  dghpsi_xzz[ib] += (gr_xzz * ang + vr * ang_xzz + gr_zz * ang_x + ang_zz * gr_x + ctwo * gr_xz * ang_z +
643  ctwo * ang_xz * gr_z) *
644  Phase;
645  dghpsi_yyy[ib] += (gr_yyy * ang + vr * ang_yyy + cthree * gr_yy * ang_y + cthree * gr_y * ang_yy) * Phase;
646  dghpsi_yyz[ib] += (gr_yyz * ang + vr * ang_yyz + gr_yy * ang_z + ang_yy * gr_z + ctwo * gr_yz * ang_y +
647  ctwo * ang_yz * gr_y) *
648  Phase;
649  dghpsi_yzz[ib] += (gr_yzz * ang + vr * ang_yzz + gr_zz * ang_y + ang_zz * gr_y + ctwo * gr_yz * ang_z +
650  ctwo * ang_yz * gr_z) *
651  Phase;
652  dghpsi_zzz[ib] += (gr_zzz * ang + vr * ang_zzz + cthree * gr_zz * ang_z + cthree * gr_z * ang_zz) * Phase;
653  }
654  }
655  }
656  }
657  }
qmcplusplus::SoaAtomicBasisSet::Rmax
RealType Rmax
maximum radius of this center
Definition: SoaAtomicBasisSet.h:1137
qmcplusplus::SoaAtomicBasisSet::SuperTwist
TinyVector< double, 3 > SuperTwist
Coordinates of SuperTwist.
Definition: SoaAtomicBasisSet.h:1135
BLAS::cone
constexpr std::complex< float > cone
Definition: BLAS.hpp:50
qmcplusplus::SoaAtomicBasisSet::BasisSetSize
int BasisSetSize
size of the basis set
Definition: SoaAtomicBasisSet.h:1131
qmcplusplus::SoaAtomicBasisSet::tempS
VectorSoaContainer< RealType, 4 > tempS
temporary storage
Definition: SoaAtomicBasisSet.h:1145
qmcplusplus::SoaAtomicBasisSet::PBCImages
TinyVector< int, 3 > PBCImages
Number of Cell images for the evaluation of the orbital with PBC. If No PBC, should be 0;...
Definition: SoaAtomicBasisSet.h:1133
PosType
QMCTraits::PosType PosType
Definition: qmcfinitesize.cpp:48
qmcplusplus::lattice
CrystalLattice< OHMMS_PRECISION, OHMMS_DIM > lattice
Definition: test_SpinDensityNew.cpp:142
qmcplusplus::SoaAtomicBasisSet::NL
OffloadIntVector & NL
reference to NL_ptr_
Definition: SoaAtomicBasisSet.h:1159
qmcplusplus::SoaAtomicBasisSet::ValueType
typename QMCTraits::ValueType ValueType
Definition: SoaAtomicBasisSet.h:37
qmcplusplus::SoaAtomicBasisSet::periodic_image_phase_factors_
OffloadVector & periodic_image_phase_factors_
reference to the phase factor array of images
Definition: SoaAtomicBasisSet.h:1151
qmcplusplus::sqrt
MakeReturn< UnaryNode< FnSqrt, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t > >::Expression_t sqrt(const Vector< T1, C1 > &l)
Definition: OhmmsVectorOperators.h:136
RealType
QMCTraits::RealType RealType
Definition: qmcfinitesize.cpp:47
qmcplusplus::SoaAtomicBasisSet::LM
OffloadIntVector & LM
reference to LM_ptr_
Definition: SoaAtomicBasisSet.h:1161
qmcplusplus::sincos
void sincos(T a, T *restrict s, T *restrict c)
sincos function wrapper
Definition: math.hpp:62
qmcplusplus::dot
Tensor< typename BinaryReturn< T1, T2, OpMultiply >::Type_t, D > dot(const AntiSymTensor< T1, D > &lhs, const AntiSymTensor< T2, D > &rhs)
Definition: AntiSymTensor.h:520

◆ evaluateVGL()

void evaluateVGL ( const LAT &  lattice,
const T  r,
const PosType &  dr,
const size_t  offset,
VGL &  vgl,
PosType  Tv 
)
inline

evaluate VGL

Phase for PBC containing the phase for the nearest image displacement and the correction due to the Distance table.

Definition at line 142 of file SoaAtomicBasisSet.h.

References SoaAtomicBasisSet< ROT, SH >::BasisSetSize, BLAS::cone, VectorSoaContainer< T, D, Alloc >::data(), qmcplusplus::dot(), qmcplusplus::lattice, SoaAtomicBasisSet< ROT, SH >::LM, SoaAtomicBasisSet< ROT, SH >::MultiRnl, SoaAtomicBasisSet< ROT, SH >::NL, SoaAtomicBasisSet< ROT, SH >::PBCImages, SoaAtomicBasisSet< ROT, SH >::periodic_image_phase_factors_, SoaAtomicBasisSet< ROT, SH >::Rmax, qmcplusplus::Units::time::s, qmcplusplus::sincos(), qmcplusplus::sqrt(), SoaAtomicBasisSet< ROT, SH >::SuperTwist, SoaAtomicBasisSet< ROT, SH >::tempS, and SoaAtomicBasisSet< ROT, SH >::Ylm.

143  {
144  int TransX, TransY, TransZ;
145 
146  PosType dr_new;
147  T r_new;
148  // T psi_new, dpsi_x_new, dpsi_y_new, dpsi_z_new,d2psi_new;
149 
150 #if not defined(QMC_COMPLEX)
151  const ValueType correctphase = 1;
152 #else
153 
154  RealType phasearg = SuperTwist[0] * Tv[0] + SuperTwist[1] * Tv[1] + SuperTwist[2] * Tv[2];
155  RealType s, c;
156  qmcplusplus::sincos(-phasearg, &s, &c);
157  const ValueType correctphase(c, s);
158 #endif
159 
160  constexpr T cone(1);
161  constexpr T ctwo(2);
162 
163 
164  //one can assert the alignment
165  RealType* restrict phi = tempS.data(0);
166  RealType* restrict dphi = tempS.data(1);
167  RealType* restrict d2phi = tempS.data(2);
168 
169  //V,Gx,Gy,Gz,L
170  auto* restrict psi = vgl.data(0) + offset;
171  const T* restrict ylm_v = Ylm[0]; //value
172  auto* restrict dpsi_x = vgl.data(1) + offset;
173  const T* restrict ylm_x = Ylm[1]; //gradX
174  auto* restrict dpsi_y = vgl.data(2) + offset;
175  const T* restrict ylm_y = Ylm[2]; //gradY
176  auto* restrict dpsi_z = vgl.data(3) + offset;
177  const T* restrict ylm_z = Ylm[3]; //gradZ
178  auto* restrict d2psi = vgl.data(4) + offset;
179  const T* restrict ylm_l = Ylm[4]; //lap
180 
181  for (size_t ib = 0; ib < BasisSetSize; ++ib)
182  {
183  psi[ib] = 0;
184  dpsi_x[ib] = 0;
185  dpsi_y[ib] = 0;
186  dpsi_z[ib] = 0;
187  d2psi[ib] = 0;
188  }
189  //Phase_idx (iter) needs to be initialized at -1 as it has to be incremented first to comply with the if statement (r_new >=Rmax)
190  int iter = -1;
191  for (int i = 0; i <= PBCImages[0]; i++) //loop Translation over X
192  {
193  //Allows to increment cells from 0,1,-1,2,-2,3,-3 etc...
194  TransX = ((i % 2) * 2 - 1) * ((i + 1) / 2);
195  for (int j = 0; j <= PBCImages[1]; j++) //loop Translation over Y
196  {
197  //Allows to increment cells from 0,1,-1,2,-2,3,-3 etc...
198  TransY = ((j % 2) * 2 - 1) * ((j + 1) / 2);
199  for (int k = 0; k <= PBCImages[2]; k++) //loop Translation over Z
200  {
201  //Allows to increment cells from 0,1,-1,2,-2,3,-3 etc...
202  TransZ = ((k % 2) * 2 - 1) * ((k + 1) / 2);
203 
204  dr_new[0] = dr[0] + (TransX * lattice.R(0, 0) + TransY * lattice.R(1, 0) + TransZ * lattice.R(2, 0));
205  dr_new[1] = dr[1] + (TransX * lattice.R(0, 1) + TransY * lattice.R(1, 1) + TransZ * lattice.R(2, 1));
206  dr_new[2] = dr[2] + (TransX * lattice.R(0, 2) + TransY * lattice.R(1, 2) + TransZ * lattice.R(2, 2));
207 
208  r_new = std::sqrt(dot(dr_new, dr_new));
209 
210  iter++;
211  if (r_new >= Rmax)
212  continue;
213 
214  //SIGN Change!!
215  const T x = -dr_new[0], y = -dr_new[1], z = -dr_new[2];
216  Ylm.evaluateVGL(x, y, z);
217 
218  MultiRnl.evaluate(r_new, phi, dphi, d2phi);
219 
220  const T rinv = cone / r_new;
221 
222  ///Phase for PBC containing the phase for the nearest image displacement and the correction due to the Distance table.
223  const ValueType Phase = periodic_image_phase_factors_[iter] * correctphase;
224 
225  for (size_t ib = 0; ib < BasisSetSize; ++ib)
226  {
227  const int nl(NL[ib]);
228  const int lm(LM[ib]);
229  const T drnloverr = rinv * dphi[nl];
230  const T ang = ylm_v[lm];
231  const T gr_x = drnloverr * x;
232  const T gr_y = drnloverr * y;
233  const T gr_z = drnloverr * z;
234  const T ang_x = ylm_x[lm];
235  const T ang_y = ylm_y[lm];
236  const T ang_z = ylm_z[lm];
237  const T vr = phi[nl];
238 
239  psi[ib] += ang * vr * Phase;
240  dpsi_x[ib] += (ang * gr_x + vr * ang_x) * Phase;
241  dpsi_y[ib] += (ang * gr_y + vr * ang_y) * Phase;
242  dpsi_z[ib] += (ang * gr_z + vr * ang_z) * Phase;
243  d2psi[ib] += (ang * (ctwo * drnloverr + d2phi[nl]) + ctwo * (gr_x * ang_x + gr_y * ang_y + gr_z * ang_z) +
244  vr * ylm_l[lm]) *
245  Phase;
246  }
247  }
248  }
249  }
250  }
qmcplusplus::SoaAtomicBasisSet::Rmax
RealType Rmax
maximum radius of this center
Definition: SoaAtomicBasisSet.h:1137
qmcplusplus::SoaAtomicBasisSet::SuperTwist
TinyVector< double, 3 > SuperTwist
Coordinates of SuperTwist.
Definition: SoaAtomicBasisSet.h:1135
BLAS::cone
constexpr std::complex< float > cone
Definition: BLAS.hpp:50
qmcplusplus::SoaAtomicBasisSet::BasisSetSize
int BasisSetSize
size of the basis set
Definition: SoaAtomicBasisSet.h:1131
qmcplusplus::SoaAtomicBasisSet::tempS
VectorSoaContainer< RealType, 4 > tempS
temporary storage
Definition: SoaAtomicBasisSet.h:1145
qmcplusplus::SoaAtomicBasisSet::PBCImages
TinyVector< int, 3 > PBCImages
Number of Cell images for the evaluation of the orbital with PBC. If No PBC, should be 0;...
Definition: SoaAtomicBasisSet.h:1133
PosType
QMCTraits::PosType PosType
Definition: qmcfinitesize.cpp:48
qmcplusplus::lattice
CrystalLattice< OHMMS_PRECISION, OHMMS_DIM > lattice
Definition: test_SpinDensityNew.cpp:142
qmcplusplus::SoaAtomicBasisSet::NL
OffloadIntVector & NL
reference to NL_ptr_
Definition: SoaAtomicBasisSet.h:1159
qmcplusplus::SoaAtomicBasisSet::ValueType
typename QMCTraits::ValueType ValueType
Definition: SoaAtomicBasisSet.h:37
qmcplusplus::SoaAtomicBasisSet::periodic_image_phase_factors_
OffloadVector & periodic_image_phase_factors_
reference to the phase factor array of images
Definition: SoaAtomicBasisSet.h:1151
qmcplusplus::sqrt
MakeReturn< UnaryNode< FnSqrt, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t > >::Expression_t sqrt(const Vector< T1, C1 > &l)
Definition: OhmmsVectorOperators.h:136
RealType
QMCTraits::RealType RealType
Definition: qmcfinitesize.cpp:47
qmcplusplus::SoaAtomicBasisSet::LM
OffloadIntVector & LM
reference to LM_ptr_
Definition: SoaAtomicBasisSet.h:1161
qmcplusplus::sincos
void sincos(T a, T *restrict s, T *restrict c)
sincos function wrapper
Definition: math.hpp:62
qmcplusplus::dot
Tensor< typename BinaryReturn< T1, T2, OpMultiply >::Type_t, D > dot(const AntiSymTensor< T1, D > &lhs, const AntiSymTensor< T2, D > &rhs)
Definition: AntiSymTensor.h:520

◆ finalize()

void finalize ( )
inline

implement a BasisSetBase virtual function

Set Rmax and BasisSetSize

Todo:
Should be able to overwrite Rmax to be much smaller than the maximum grid

Definition at line 112 of file SoaAtomicBasisSet.h.

References SoaAtomicBasisSet< ROT, SH >::BasisSetSize, SoaAtomicBasisSet< ROT, SH >::LM, SoaAtomicBasisSet< ROT, SH >::NL, VectorSoaContainer< T, D, Alloc >::resize(), SoaAtomicBasisSet< ROT, SH >::RnlID, Vector< T, Alloc >::size(), SoaAtomicBasisSet< ROT, SH >::tempS, Vector< T, Alloc >::updateTo(), and SoaAtomicBasisSet< ROT, SH >::Ylm.

113  {
114  BasisSetSize = LM.size();
115  NL.updateTo();
116  LM.updateTo();
117  tempS.resize(std::max(Ylm.size(), RnlID.size()));
118  }
qmcplusplus::SoaAtomicBasisSet::RnlID
std::vector< QuantumNumberType > RnlID
container for the quantum-numbers
Definition: SoaAtomicBasisSet.h:1143
qmcplusplus::SoaAtomicBasisSet::BasisSetSize
int BasisSetSize
size of the basis set
Definition: SoaAtomicBasisSet.h:1131
qmcplusplus::SoaAtomicBasisSet::tempS
VectorSoaContainer< RealType, 4 > tempS
temporary storage
Definition: SoaAtomicBasisSet.h:1145
qmcplusplus::Vector::size
size_type size() const
return the current size
Definition: OhmmsVector.h:162
qmcplusplus::SoaAtomicBasisSet::NL
OffloadIntVector & NL
reference to NL_ptr_
Definition: SoaAtomicBasisSet.h:1159
qmcplusplus::SoaAtomicBasisSet::LM
OffloadIntVector & LM
reference to LM_ptr_
Definition: SoaAtomicBasisSet.h:1161
qmcplusplus::Vector::updateTo
void updateTo(size_type size=0, std::ptrdiff_t offset=0)
Definition: OhmmsVector.h:263
qmcplusplus::VectorSoaContainer::resize
void resize(size_type n)
resize myData
Definition: VectorSoaContainer.h:115

◆ getBasisSetSize()

int getBasisSetSize ( ) const
inline

return the number of basis functions

Definition at line 83 of file SoaAtomicBasisSet.h.

References SoaAtomicBasisSet< ROT, SH >::BasisSetSize.

84  {
85  //=NL.size();
86  return BasisSetSize;
87  }
qmcplusplus::SoaAtomicBasisSet::BasisSetSize
int BasisSetSize
size of the basis set
Definition: SoaAtomicBasisSet.h:1131

◆ mw_evaluateV()

void mw_evaluateV ( const RefVectorWithLeader< SoaAtomicBasisSet< ROT, SH > > &  atom_bs_list,
const LAT &  lattice,
Array< VT, 2, OffloadPinnedAllocator< VT >> &  psi,
const Vector< RealType, OffloadPinnedAllocator< RealType >> &  displ_list,
const Vector< RealType, OffloadPinnedAllocator< RealType >> &  Tv_list,
const size_t  nElec,
const size_t  nBasTot,
const size_t  center_idx,
const size_t  BasisOffset,
const size_t  NumCenters 
)
inline

evaluate for multiple electrons

This function should only assign to elements of psi in the range [[0:nElec],[BasisOffset:BasisOffset+BasisSetSize]]. These elements are assumed to be zero when passed to this function. This function only uses only one center (center_idx) from displ_list

Parameters
[in]atom_bs_listmulti-walker list of SoaAtomicBasisSet [nWalkers]
[in]latticecrystal lattice
[in,out]psiwavefunction values for all electrons [nElec, nBasTot]
[in]displ_listdisplacement from each electron to each center [NumCenters, nElec, 3] (flattened)
[in]Tv_listtranslation vectors for computing overall phase factor [NumCenters, nElec, 3] (flattened)
[in]nElecnumber of electrons
[in]nBasTottotal number of basis functions represented in psi
[in]center_idxcurrent center index (for indexing into displ_list)
[in]BasisOffsetindex of first basis function of this center (for indexing into psi)
[in]NumCenterstotal number of centers in system (for indexing into displ_list)

Phase for PBC containing the phase for the nearest image displacement and the correction due to the Distance table.

Definition at line 948 of file SoaAtomicBasisSet.h.

References SoaAtomicBasisSet< ROT, SH >::BasisSetSize, Array< T, D, ALLOC >::data(), TinyVector< T, D >::data(), Vector< T, Alloc >::data(), RefVectorWithLeader< T >::getLeader(), qmcplusplus::lattice, SoaAtomicBasisSet< ROT, SH >::LM, SoaAtomicBasisSet< ROT, SH >::MultiRnl, SoaAtomicBasisSet< ROT, SH >::nelec_pbc_timer_, SoaAtomicBasisSet< ROT, SH >::NL, SoaAtomicBasisSet< ROT, SH >::PBCImages, SoaAtomicBasisSet< ROT, SH >::periodic_image_displacements_, SoaAtomicBasisSet< ROT, SH >::periodic_image_phase_factors_, SoaAtomicBasisSet< ROT, SH >::phase_timer_, SoaAtomicBasisSet< ROT, SH >::psi_timer_, SoaAtomicBasisSet< ROT, SH >::Rmax, SoaAtomicBasisSet< ROT, SH >::rnl_timer_, SoaAtomicBasisSet< ROT, SH >::RnlID, qmcplusplus::Units::time::s, qmcplusplus::sincos(), qmcplusplus::sqrt(), SoaAtomicBasisSet< ROT, SH >::SuperTwist, SoaAtomicBasisSet< ROT, SH >::Ylm, and SoaAtomicBasisSet< ROT, SH >::ylm_timer_.

958  {
959  assert(this == &atom_bs_list.getLeader());
960  auto& atom_bs_leader = atom_bs_list.template getCastedLeader<SoaAtomicBasisSet<ROT, SH>>();
961  //TODO: use QMCTraits::DIM instead of 3?
962  // DIM==3 is baked into so many parts here that it's probably not worth it for now
963  const int Nx = PBCImages[0] + 1;
964  const int Ny = PBCImages[1] + 1;
965  const int Nz = PBCImages[2] + 1;
966  const int Nxyz = Nx * Ny * Nz;
967  assert(psi.size(0) == nElec);
968  assert(psi.size(1) == nBasTot);
969 
970 
971  auto& ylm_v = atom_bs_leader.mw_mem_handle_.getResource().ylm_v;
972  auto& rnl_v = atom_bs_leader.mw_mem_handle_.getResource().rnl_v;
973  auto& dr = atom_bs_leader.mw_mem_handle_.getResource().dr;
974  auto& r = atom_bs_leader.mw_mem_handle_.getResource().r;
975 
976  const size_t nRnl = RnlID.size();
977  const size_t nYlm = Ylm.size();
978 
979  ylm_v.resize(nElec, Nxyz, nYlm);
980  rnl_v.resize(nElec, Nxyz, nRnl);
981  dr.resize(nElec, Nxyz, 3);
982  r.resize(nElec, Nxyz);
983 
984  // TODO: move these outside?
985  auto& correctphase = atom_bs_leader.mw_mem_handle_.getResource().correctphase;
986  correctphase.resize(nElec);
987 
988  auto* dr_ptr = dr.data();
989  auto* r_ptr = r.data();
990 
991  auto* correctphase_ptr = correctphase.data();
992 
993  auto* Tv_list_ptr = Tv_list.data();
994  auto* displ_list_ptr = displ_list.data();
995 
996  // need to map Tensor<T,3> vals to device
997  auto* latR_ptr = lattice.R.data();
998 
999 
1000  {
1001  ScopedTimer local_timer(phase_timer_);
1002 #if not defined(QMC_COMPLEX)
1003 
1004  PRAGMA_OFFLOAD("omp target teams distribute parallel for map(to:correctphase_ptr[:nElec]) ")
1005  for (size_t i_e = 0; i_e < nElec; i_e++)
1006  correctphase_ptr[i_e] = 1.0;
1007 
1008 #else
1009  auto* SuperTwist_ptr = SuperTwist.data();
1010 
1011  PRAGMA_OFFLOAD("omp target teams distribute parallel for map(to:SuperTwist_ptr[:SuperTwist.size()], \
1012  Tv_list_ptr[3*nElec*center_idx:3*nElec], correctphase_ptr[:nElec]) ")
1013  for (size_t i_e = 0; i_e < nElec; i_e++)
1014  {
1015  //RealType phasearg = dot(3, SuperTwist.data(), 1, Tv_list.data() + 3 * i_e, 1);
1016  RealType phasearg = 0;
1017  for (size_t i_dim = 0; i_dim < 3; i_dim++)
1018  phasearg += SuperTwist[i_dim] * Tv_list_ptr[i_dim + 3 * (i_e + center_idx * nElec)];
1019  RealType s, c;
1020  qmcplusplus::sincos(-phasearg, &s, &c);
1021  correctphase_ptr[i_e] = ValueType(c, s);
1022  }
1023 #endif
1024  }
1025 
1026  {
1027  ScopedTimer local_timer(nelec_pbc_timer_);
1028  auto* periodic_image_displacements_ptr = periodic_image_displacements_.data();
1029  PRAGMA_OFFLOAD("omp target teams distribute parallel for collapse(2) \
1030  map(to:periodic_image_displacements_ptr[:3*Nxyz]) \
1031  map(to: dr_ptr[:3*nElec*Nxyz], r_ptr[:nElec*Nxyz], displ_list_ptr[3*nElec*center_idx:3*nElec]) ")
1032  for (size_t i_e = 0; i_e < nElec; i_e++)
1033  for (int i_xyz = 0; i_xyz < Nxyz; i_xyz++)
1034  {
1035  RealType tmp_r2 = 0.0;
1036  for (size_t i_dim = 0; i_dim < 3; i_dim++)
1037  {
1038  dr_ptr[i_dim + 3 * (i_xyz + Nxyz * i_e)] = -(displ_list_ptr[i_dim + 3 * (i_e + center_idx * nElec)] +
1039  periodic_image_displacements_ptr[i_dim + 3 * i_xyz]);
1040  tmp_r2 += dr_ptr[i_dim + 3 * (i_xyz + Nxyz * i_e)] * dr_ptr[i_dim + 3 * (i_xyz + Nxyz * i_e)];
1041  }
1042  r_ptr[i_xyz + Nxyz * i_e] = std::sqrt(tmp_r2);
1043  }
1044  }
1045 
1046 
1047  {
1048  ScopedTimer local(rnl_timer_);
1049  MultiRnl.batched_evaluate(r, rnl_v, Rmax);
1050  }
1051 
1052  {
1053  ScopedTimer local(ylm_timer_);
1054  Ylm.batched_evaluateV(dr, ylm_v);
1055  }
1056 
1057  {
1058  ScopedTimer local_timer(psi_timer_);
1059  ///Phase for PBC containing the phase for the nearest image displacement and the correction due to the Distance table.
1060  auto* phase_fac_ptr = periodic_image_phase_factors_.data();
1061  auto* LM_ptr = LM.data();
1062  auto* NL_ptr = NL.data();
1063  auto* psi_ptr = psi.data();
1064  const int bset_size = BasisSetSize;
1065 
1066  auto* ylm_ptr = ylm_v.data();
1067  auto* rnl_ptr = rnl_v.data();
1068  PRAGMA_OFFLOAD("omp target teams distribute parallel for collapse(2) \
1069  map(to:phase_fac_ptr[:Nxyz], LM_ptr[:BasisSetSize], NL_ptr[:BasisSetSize]) \
1070  map(to:ylm_ptr[:nYlm*nElec*Nxyz], rnl_ptr[:nRnl*nElec*Nxyz], psi_ptr[:nBasTot*nElec], correctphase_ptr[:nElec])")
1071  for (int i_e = 0; i_e < nElec; i_e++)
1072  for (int ib = 0; ib < bset_size; ++ib)
1073  {
1074  VT psi = 0;
1075  for (int i_xyz = 0; i_xyz < Nxyz; i_xyz++)
1076  {
1077  const ValueType Phase = phase_fac_ptr[i_xyz] * correctphase_ptr[i_e];
1078  psi += ylm_ptr[(i_xyz + Nxyz * i_e) * nYlm + LM_ptr[ib]] *
1079  rnl_ptr[(i_xyz + Nxyz * i_e) * nRnl + NL_ptr[ib]] * Phase;
1080  }
1081  psi_ptr[BasisOffset + ib + i_e * nBasTot] = psi;
1082  }
1083  }
1084  }
qmcplusplus::SoaAtomicBasisSet::Rmax
RealType Rmax
maximum radius of this center
Definition: SoaAtomicBasisSet.h:1137
qmcplusplus::SoaAtomicBasisSet::SuperTwist
TinyVector< double, 3 > SuperTwist
Coordinates of SuperTwist.
Definition: SoaAtomicBasisSet.h:1135
qmcplusplus::SoaAtomicBasisSet::RnlID
std::vector< QuantumNumberType > RnlID
container for the quantum-numbers
Definition: SoaAtomicBasisSet.h:1143
Array::data
Type_t * data()
Definition: OhmmsArray.h:87
qmcplusplus::SoaAtomicBasisSet::BasisSetSize
int BasisSetSize
size of the basis set
Definition: SoaAtomicBasisSet.h:1131
qmcplusplus::ScopedTimer
ScopeGuard< NewTimer > ScopedTimer
Definition: NewTimer.h:257
qmcplusplus::SoaAtomicBasisSet::PBCImages
TinyVector< int, 3 > PBCImages
Number of Cell images for the evaluation of the orbital with PBC. If No PBC, should be 0;...
Definition: SoaAtomicBasisSet.h:1133
qmcplusplus::for
for(int i=0;i< size_test;++i) CHECK(Approx(gauss_random_vals[offset_for_rs+i])
qmcplusplus::lattice
CrystalLattice< OHMMS_PRECISION, OHMMS_DIM > lattice
Definition: test_SpinDensityNew.cpp:142
qmcplusplus::SoaAtomicBasisSet::NL
OffloadIntVector & NL
reference to NL_ptr_
Definition: SoaAtomicBasisSet.h:1159
Array::size
size_t size() const
Definition: OhmmsArray.h:57
qmcplusplus::SoaAtomicBasisSet::ValueType
typename QMCTraits::ValueType ValueType
Definition: SoaAtomicBasisSet.h:37
qmcplusplus::SoaAtomicBasisSet::periodic_image_phase_factors_
OffloadVector & periodic_image_phase_factors_
reference to the phase factor array of images
Definition: SoaAtomicBasisSet.h:1151
qmcplusplus::SoaAtomicBasisSet::periodic_image_displacements_
OffloadArray2D & periodic_image_displacements_
reference to the displacements of images
Definition: SoaAtomicBasisSet.h:1153
qmcplusplus::sqrt
MakeReturn< UnaryNode< FnSqrt, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t > >::Expression_t sqrt(const Vector< T1, C1 > &l)
Definition: OhmmsVectorOperators.h:136
RealType
QMCTraits::RealType RealType
Definition: qmcfinitesize.cpp:47
qmcplusplus::SoaAtomicBasisSet::LM
OffloadIntVector & LM
reference to LM_ptr_
Definition: SoaAtomicBasisSet.h:1161
qmcplusplus::sincos
void sincos(T a, T *restrict s, T *restrict c)
sincos function wrapper
Definition: math.hpp:62

◆ mw_evaluateVGL()

void mw_evaluateVGL ( const RefVectorWithLeader< SoaAtomicBasisSet< ROT, SH > > &  atom_bs_list,
const LAT &  lattice,
Array< VT, 3, OffloadPinnedAllocator< VT >> &  psi_vgl,
const Vector< RealType, OffloadPinnedAllocator< RealType >> &  displ_list,
const Vector< RealType, OffloadPinnedAllocator< RealType >> &  Tv_list,
const size_t  nElec,
const size_t  nBasTot,
const size_t  center_idx,
const size_t  BasisOffset,
const size_t  NumCenters 
)
inline

evaluate VGL for multiple electrons

This function should only assign to elements of psi in the range [[0:nElec],[BasisOffset:BasisOffset+BasisSetSize]]. These elements are assumed to be zero when passed to this function. This function only uses only one center (center_idx) from displ_list

Parameters
[in]atom_bs_listmulti-walker list of SoaAtomicBasisSet [nWalkers]
[in]latticecrystal lattice
[in,out]psi_vglwavefunction vgl for all electrons [5, nElec, nBasTot]
[in]displ_listdisplacement from each electron to each center [NumCenters, nElec, 3] (flattened)
[in]Tv_listtranslation vectors for computing overall phase factor [NumCenters, nElec, 3] (flattened)
[in]nElecnumber of electrons
[in]nBasTottotal number of basis functions represented in psi_vgl
[in]center_idxcurrent center index (for indexing into displ_list)
[in]BasisOffsetindex of first basis function of this center (for indexing into psi_vgl)
[in]NumCenterstotal number of centers in system (for indexing into displ_list)

Definition at line 741 of file SoaAtomicBasisSet.h.

References SoaAtomicBasisSet< ROT, SH >::BasisSetSize, BLAS::cone, Array< T, D, ALLOC >::data(), TinyVector< T, D >::data(), Vector< T, Alloc >::data(), RefVectorWithLeader< T >::getLeader(), SoaAtomicBasisSet< ROT, SH >::LM, SoaAtomicBasisSet< ROT, SH >::MultiRnl, SoaAtomicBasisSet< ROT, SH >::nelec_pbc_timer_, SoaAtomicBasisSet< ROT, SH >::NL, SoaAtomicBasisSet< ROT, SH >::PBCImages, SoaAtomicBasisSet< ROT, SH >::periodic_image_displacements_, SoaAtomicBasisSet< ROT, SH >::periodic_image_phase_factors_, SoaAtomicBasisSet< ROT, SH >::phase_timer_, SoaAtomicBasisSet< ROT, SH >::psi_timer_, SoaAtomicBasisSet< ROT, SH >::Rmax, SoaAtomicBasisSet< ROT, SH >::rnl_timer_, SoaAtomicBasisSet< ROT, SH >::RnlID, qmcplusplus::Units::time::s, qmcplusplus::sincos(), qmcplusplus::sqrt(), SoaAtomicBasisSet< ROT, SH >::SuperTwist, SoaAtomicBasisSet< ROT, SH >::Ylm, and SoaAtomicBasisSet< ROT, SH >::ylm_timer_.

751  {
752  assert(this == &atom_bs_list.getLeader());
753  auto& atom_bs_leader = atom_bs_list.template getCastedLeader<SoaAtomicBasisSet<ROT, SH>>();
754 
755  int Nx = PBCImages[0] + 1;
756  int Ny = PBCImages[1] + 1;
757  int Nz = PBCImages[2] + 1;
758  const int Nxyz = Nx * Ny * Nz;
759 
760  assert(psi_vgl.size(0) == 5);
761  assert(psi_vgl.size(1) == nElec);
762  assert(psi_vgl.size(2) == nBasTot);
763 
764 
765  auto& ylm_vgl = atom_bs_leader.mw_mem_handle_.getResource().ylm_vgl;
766  auto& rnl_vgl = atom_bs_leader.mw_mem_handle_.getResource().rnl_vgl;
767  auto& dr = atom_bs_leader.mw_mem_handle_.getResource().dr;
768  auto& r = atom_bs_leader.mw_mem_handle_.getResource().r;
769 
770  size_t nRnl = RnlID.size();
771  size_t nYlm = Ylm.size();
772 
773  ylm_vgl.resize(5, nElec, Nxyz, nYlm);
774  rnl_vgl.resize(3, nElec, Nxyz, nRnl);
775  dr.resize(nElec, Nxyz, 3);
776  r.resize(nElec, Nxyz);
777 
778 
779  // TODO: move these outside?
780  auto& correctphase = atom_bs_leader.mw_mem_handle_.getResource().correctphase;
781  correctphase.resize(nElec);
782 
783  auto* dr_ptr = dr.data();
784  auto* r_ptr = r.data();
785 
786  auto* correctphase_ptr = correctphase.data();
787 
788  auto* Tv_list_ptr = Tv_list.data();
789  auto* displ_list_ptr = displ_list.data();
790 
791  constexpr RealType cone(1);
792  constexpr RealType ctwo(2);
793 
794  //V,Gx,Gy,Gz,L
795  auto* restrict psi_ptr = psi_vgl.data_at(0, 0, 0);
796  auto* restrict dpsi_x_ptr = psi_vgl.data_at(1, 0, 0);
797  auto* restrict dpsi_y_ptr = psi_vgl.data_at(2, 0, 0);
798  auto* restrict dpsi_z_ptr = psi_vgl.data_at(3, 0, 0);
799  auto* restrict d2psi_ptr = psi_vgl.data_at(4, 0, 0);
800 
801  {
802  ScopedTimer local_timer(phase_timer_);
803 #if not defined(QMC_COMPLEX)
804 
805  PRAGMA_OFFLOAD("omp target teams distribute parallel for map(to:correctphase_ptr[:nElec]) ")
806  for (size_t i_e = 0; i_e < nElec; i_e++)
807  correctphase_ptr[i_e] = 1.0;
808 
809 #else
810  auto* SuperTwist_ptr = SuperTwist.data();
811 
812  PRAGMA_OFFLOAD("omp target teams distribute parallel for map(to:SuperTwist_ptr[:SuperTwist.size()], \
813  Tv_list_ptr[3*nElec*center_idx:3*nElec], correctphase_ptr[:nElec]) ")
814  for (size_t i_e = 0; i_e < nElec; i_e++)
815  {
816  //RealType phasearg = dot(3, SuperTwist.data(), 1, Tv_list.data() + 3 * i_e, 1);
817  RealType phasearg = 0;
818  for (size_t i_dim = 0; i_dim < 3; i_dim++)
819  phasearg += SuperTwist[i_dim] * Tv_list_ptr[i_dim + 3 * (i_e + center_idx * nElec)];
820  RealType s, c;
821  qmcplusplus::sincos(-phasearg, &s, &c);
822  correctphase_ptr[i_e] = ValueType(c, s);
823  }
824 #endif
825  }
826 
827  {
828  ScopedTimer local_timer(nelec_pbc_timer_);
829  auto* periodic_image_displacements_ptr = periodic_image_displacements_.data();
830  PRAGMA_OFFLOAD("omp target teams distribute parallel for collapse(2) \
831  map(to:periodic_image_displacements_ptr[:3*Nxyz]) \
832  map(to: dr_ptr[:3*nElec*Nxyz], r_ptr[:nElec*Nxyz], displ_list_ptr[3*nElec*center_idx:3*nElec]) ")
833  for (size_t i_e = 0; i_e < nElec; i_e++)
834  for (int i_xyz = 0; i_xyz < Nxyz; i_xyz++)
835  {
836  RealType tmp_r2 = 0.0;
837  for (size_t i_dim = 0; i_dim < 3; i_dim++)
838  {
839  dr_ptr[i_dim + 3 * (i_xyz + Nxyz * i_e)] = -(displ_list_ptr[i_dim + 3 * (i_e + center_idx * nElec)] +
840  periodic_image_displacements_ptr[i_dim + 3 * i_xyz]);
841  tmp_r2 += dr_ptr[i_dim + 3 * (i_xyz + Nxyz * i_e)] * dr_ptr[i_dim + 3 * (i_xyz + Nxyz * i_e)];
842  }
843  r_ptr[i_xyz + Nxyz * i_e] = std::sqrt(tmp_r2);
844  //printf("particle %lu image %d, %lf, %lf\n", i_e, i_xyz, tmp_r2, dr_ptr[3 * (i_xyz + Nxyz * i_e)]);
845  }
846  }
847 
848  {
849  ScopedTimer local(rnl_timer_);
850  MultiRnl.batched_evaluateVGL(r, rnl_vgl, Rmax);
851  }
852 
853  {
854  ScopedTimer local(ylm_timer_);
855  Ylm.batched_evaluateVGL(dr, ylm_vgl);
856  }
857 
858  {
859  ScopedTimer local_timer(psi_timer_);
860  auto* phase_fac_ptr = periodic_image_phase_factors_.data();
861  auto* LM_ptr = LM.data();
862  auto* NL_ptr = NL.data();
863  const int bset_size = BasisSetSize;
864 
865  RealType* restrict phi_ptr = rnl_vgl.data_at(0, 0, 0, 0);
866  RealType* restrict dphi_ptr = rnl_vgl.data_at(1, 0, 0, 0);
867  RealType* restrict d2phi_ptr = rnl_vgl.data_at(2, 0, 0, 0);
868 
869 
870  const RealType* restrict ylm_v_ptr = ylm_vgl.data_at(0, 0, 0, 0); //value
871  const RealType* restrict ylm_x_ptr = ylm_vgl.data_at(1, 0, 0, 0); //gradX
872  const RealType* restrict ylm_y_ptr = ylm_vgl.data_at(2, 0, 0, 0); //gradY
873  const RealType* restrict ylm_z_ptr = ylm_vgl.data_at(3, 0, 0, 0); //gradZ
874  const RealType* restrict ylm_l_ptr = ylm_vgl.data_at(4, 0, 0, 0); //lap
875  PRAGMA_OFFLOAD("omp target teams distribute parallel for collapse(2) \
876  map(to:phase_fac_ptr[:Nxyz], LM_ptr[:BasisSetSize], NL_ptr[:BasisSetSize]) \
877  map(to:ylm_v_ptr[:nYlm*nElec*Nxyz], ylm_x_ptr[:nYlm*nElec*Nxyz], ylm_y_ptr[:nYlm*nElec*Nxyz], ylm_z_ptr[:nYlm*nElec*Nxyz], ylm_l_ptr[:nYlm*nElec*Nxyz], \
878  phi_ptr[:nRnl*nElec*Nxyz], dphi_ptr[:nRnl*nElec*Nxyz], d2phi_ptr[:nRnl*nElec*Nxyz], \
879  psi_ptr[:nBasTot*nElec], dpsi_x_ptr[:nBasTot*nElec], dpsi_y_ptr[:nBasTot*nElec], dpsi_z_ptr[:nBasTot*nElec], d2psi_ptr[:nBasTot*nElec], \
880  correctphase_ptr[:nElec], r_ptr[:nElec*Nxyz], dr_ptr[:3*nElec*Nxyz]) ")
881  for (int i_e = 0; i_e < nElec; i_e++)
882  for (int ib = 0; ib < bset_size; ++ib)
883  {
884  const int nl(NL_ptr[ib]);
885  const int lm(LM_ptr[ib]);
886  VT psi = 0;
887  VT dpsi_x = 0;
888  VT dpsi_y = 0;
889  VT dpsi_z = 0;
890  VT d2psi = 0;
891 
892  for (int i_xyz = 0; i_xyz < Nxyz; i_xyz++)
893  {
894  const ValueType Phase = phase_fac_ptr[i_xyz] * correctphase_ptr[i_e];
895  const RealType rinv = cone / r_ptr[i_xyz + Nxyz * i_e];
896  const RealType x = dr_ptr[0 + 3 * (i_xyz + Nxyz * i_e)];
897  const RealType y = dr_ptr[1 + 3 * (i_xyz + Nxyz * i_e)];
898  const RealType z = dr_ptr[2 + 3 * (i_xyz + Nxyz * i_e)];
899  const RealType drnloverr = rinv * dphi_ptr[nl + nRnl * (i_xyz + Nxyz * i_e)];
900  const RealType ang = ylm_v_ptr[lm + nYlm * (i_xyz + Nxyz * i_e)];
901  const RealType gr_x = drnloverr * x;
902  const RealType gr_y = drnloverr * y;
903  const RealType gr_z = drnloverr * z;
904  const RealType ang_x = ylm_x_ptr[lm + nYlm * (i_xyz + Nxyz * i_e)];
905  const RealType ang_y = ylm_y_ptr[lm + nYlm * (i_xyz + Nxyz * i_e)];
906  const RealType ang_z = ylm_z_ptr[lm + nYlm * (i_xyz + Nxyz * i_e)];
907  const RealType vr = phi_ptr[nl + nRnl * (i_xyz + Nxyz * i_e)];
908 
909  psi += ang * vr * Phase;
910  dpsi_x += (ang * gr_x + vr * ang_x) * Phase;
911  dpsi_y += (ang * gr_y + vr * ang_y) * Phase;
912  dpsi_z += (ang * gr_z + vr * ang_z) * Phase;
913  d2psi += (ang * (ctwo * drnloverr + d2phi_ptr[nl + nRnl * (i_xyz + Nxyz * i_e)]) +
914  ctwo * (gr_x * ang_x + gr_y * ang_y + gr_z * ang_z) +
915  vr * ylm_l_ptr[lm + nYlm * (i_xyz + Nxyz * i_e)]) *
916  Phase;
917  }
918 
919  psi_ptr[BasisOffset + ib + i_e * nBasTot] = psi;
920  dpsi_x_ptr[BasisOffset + ib + i_e * nBasTot] = dpsi_x;
921  dpsi_y_ptr[BasisOffset + ib + i_e * nBasTot] = dpsi_y;
922  dpsi_z_ptr[BasisOffset + ib + i_e * nBasTot] = dpsi_z;
923  d2psi_ptr[BasisOffset + ib + i_e * nBasTot] = d2psi;
924  }
925  }
926  }
qmcplusplus::SoaAtomicBasisSet::Rmax
RealType Rmax
maximum radius of this center
Definition: SoaAtomicBasisSet.h:1137
qmcplusplus::SoaAtomicBasisSet::SuperTwist
TinyVector< double, 3 > SuperTwist
Coordinates of SuperTwist.
Definition: SoaAtomicBasisSet.h:1135
Array::data_at
Type_t * data_at(const std::array< SIZET, D > &indices)
Definition: OhmmsArray.h:104
qmcplusplus::SoaAtomicBasisSet::RnlID
std::vector< QuantumNumberType > RnlID
container for the quantum-numbers
Definition: SoaAtomicBasisSet.h:1143
Array::data
Type_t * data()
Definition: OhmmsArray.h:87
BLAS::cone
constexpr std::complex< float > cone
Definition: BLAS.hpp:50
qmcplusplus::SoaAtomicBasisSet::BasisSetSize
int BasisSetSize
size of the basis set
Definition: SoaAtomicBasisSet.h:1131
qmcplusplus::ScopedTimer
ScopeGuard< NewTimer > ScopedTimer
Definition: NewTimer.h:257
qmcplusplus::SoaAtomicBasisSet::PBCImages
TinyVector< int, 3 > PBCImages
Number of Cell images for the evaluation of the orbital with PBC. If No PBC, should be 0;...
Definition: SoaAtomicBasisSet.h:1133
qmcplusplus::for
for(int i=0;i< size_test;++i) CHECK(Approx(gauss_random_vals[offset_for_rs+i])
qmcplusplus::SoaAtomicBasisSet::NL
OffloadIntVector & NL
reference to NL_ptr_
Definition: SoaAtomicBasisSet.h:1159
Array::size
size_t size() const
Definition: OhmmsArray.h:57
qmcplusplus::SoaAtomicBasisSet::ValueType
typename QMCTraits::ValueType ValueType
Definition: SoaAtomicBasisSet.h:37
qmcplusplus::SoaAtomicBasisSet::periodic_image_phase_factors_
OffloadVector & periodic_image_phase_factors_
reference to the phase factor array of images
Definition: SoaAtomicBasisSet.h:1151
qmcplusplus::SoaAtomicBasisSet::periodic_image_displacements_
OffloadArray2D & periodic_image_displacements_
reference to the displacements of images
Definition: SoaAtomicBasisSet.h:1153
qmcplusplus::sqrt
MakeReturn< UnaryNode< FnSqrt, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t > >::Expression_t sqrt(const Vector< T1, C1 > &l)
Definition: OhmmsVectorOperators.h:136
RealType
QMCTraits::RealType RealType
Definition: qmcfinitesize.cpp:47
qmcplusplus::SoaAtomicBasisSet::LM
OffloadIntVector & LM
reference to LM_ptr_
Definition: SoaAtomicBasisSet.h:1161
qmcplusplus::sincos
void sincos(T a, T *restrict s, T *restrict c)
sincos function wrapper
Definition: math.hpp:62

◆ queryOrbitalsForSType()

void queryOrbitalsForSType ( std::vector< bool > &  s_orbitals) const
inline

Sets a boolean vector for S-type orbitals. Used for cusp correction.

Definition at line 131 of file SoaAtomicBasisSet.h.

References SoaAtomicBasisSet< ROT, SH >::BasisSetSize, SoaAtomicBasisSet< ROT, SH >::NL, and SoaAtomicBasisSet< ROT, SH >::RnlID.

132  {
133  for (int i = 0; i < BasisSetSize; i++)
134  {
135  s_orbitals[i] = (RnlID[NL[i]][1] == 0);
136  }
137  }
qmcplusplus::SoaAtomicBasisSet::RnlID
std::vector< QuantumNumberType > RnlID
container for the quantum-numbers
Definition: SoaAtomicBasisSet.h:1143
qmcplusplus::SoaAtomicBasisSet::BasisSetSize
int BasisSetSize
size of the basis set
Definition: SoaAtomicBasisSet.h:1131
qmcplusplus::SoaAtomicBasisSet::NL
OffloadIntVector & NL
reference to NL_ptr_
Definition: SoaAtomicBasisSet.h:1159

◆ releaseResource()

void releaseResource ( ResourceCollection &  collection,
const RefVectorWithLeader< SoaAtomicBasisSet< ROT, SH > > &  atom_basis_list 
) const
inline

Definition at line 1099 of file SoaAtomicBasisSet.h.

References RefVectorWithLeader< T >::getLeader(), and ResourceCollection::takebackResource().

1101  {
1102  assert(this == &atom_basis_list.getLeader());
1103  collection.takebackResource(atom_basis_list.template getCastedLeader<SoaAtomicBasisSet>().mw_mem_handle_);
1104  }

◆ resetParameters()

void resetParameters ( const opt_variables_type &  active)
inline

Definition at line 75 of file SoaAtomicBasisSet.h.

76  {
77  //for(size_t nl=0; nl<Rnl.size(); nl++)
78  // Rnl[nl]->resetParameters(active);
79  }

◆ setCenter()

void setCenter ( int  c,
int  offset 
)
inline

set the current offset

Definition at line 128 of file SoaAtomicBasisSet.h.

128 {}

◆ setPBCParams()

void setPBCParams ( const TinyVector< int, 3 > &  pbc_images,
const TinyVector< double, 3 >  supertwist,
const OffloadVector &  PeriodicImagePhaseFactors,
const OffloadArray2D &  PeriodicImageDisplacements 
)
inline

Set the number of periodic image for the evaluation of the orbitals and the phase factor.

In the case of Non-PBC, PBCImages=(1,1,1), SuperTwist(0,0,0) and the PhaseFactor=1.

Definition at line 92 of file SoaAtomicBasisSet.h.

References SoaAtomicBasisSet< ROT, SH >::PBCImages, SoaAtomicBasisSet< ROT, SH >::periodic_image_displacements_, SoaAtomicBasisSet< ROT, SH >::periodic_image_phase_factors_, SoaAtomicBasisSet< ROT, SH >::SuperTwist, Array< T, D, ALLOC >::updateTo(), and Vector< T, Alloc >::updateTo().

96  {
97  PBCImages = pbc_images;
98  periodic_image_phase_factors_ = PeriodicImagePhaseFactors;
99  periodic_image_displacements_ = PeriodicImageDisplacements;
100  SuperTwist = supertwist;
101 
102  periodic_image_phase_factors_.updateTo();
103  periodic_image_displacements_.updateTo();
104  }
qmcplusplus::SoaAtomicBasisSet::SuperTwist
TinyVector< double, 3 > SuperTwist
Coordinates of SuperTwist.
Definition: SoaAtomicBasisSet.h:1135
qmcplusplus::SoaAtomicBasisSet::PBCImages
TinyVector< int, 3 > PBCImages
Number of Cell images for the evaluation of the orbital with PBC. If No PBC, should be 0;...
Definition: SoaAtomicBasisSet.h:1133
qmcplusplus::SoaAtomicBasisSet::periodic_image_phase_factors_
OffloadVector & periodic_image_phase_factors_
reference to the phase factor array of images
Definition: SoaAtomicBasisSet.h:1151
qmcplusplus::SoaAtomicBasisSet::periodic_image_displacements_
OffloadArray2D & periodic_image_displacements_
reference to the displacements of images
Definition: SoaAtomicBasisSet.h:1153
Array::updateTo
void updateTo(size_t size=0, std::ptrdiff_t offset=0)
Definition: OhmmsArray.h:224
qmcplusplus::Vector::updateTo
void updateTo(size_type size=0, std::ptrdiff_t offset=0)
Definition: OhmmsVector.h:263

◆ setRmax()

void setRmax ( T  rmax)
inline

Set Rmax.

Definition at line 122 of file SoaAtomicBasisSet.h.

References SoaAtomicBasisSet< ROT, SH >::MultiRnl, and SoaAtomicBasisSet< ROT, SH >::Rmax.

123  {
124  Rmax = (rmax > 0) ? rmax : MultiRnl.rmax();
125  }
qmcplusplus::SoaAtomicBasisSet::Rmax
RealType Rmax
maximum radius of this center
Definition: SoaAtomicBasisSet.h:1137

Friends And Related Function Documentation

◆ AOBasisBuilder

friend class AOBasisBuilder
friend

Definition at line 1171 of file SoaAtomicBasisSet.h.

◆ RadialOrbitalSetBuilder

friend class RadialOrbitalSetBuilder
friend

Definition at line 1173 of file SoaAtomicBasisSet.h.

Member Data Documentation

◆ BasisSetSize

int BasisSetSize
private

size of the basis set

Definition at line 1131 of file SoaAtomicBasisSet.h.

Referenced by SoaAtomicBasisSet< ROT, SH >::evaluateV(), SoaAtomicBasisSet< ROT, SH >::evaluateVGH(), SoaAtomicBasisSet< ROT, SH >::evaluateVGHGH(), SoaAtomicBasisSet< ROT, SH >::evaluateVGL(), SoaAtomicBasisSet< ROT, SH >::finalize(), SoaAtomicBasisSet< ROT, SH >::getBasisSetSize(), SoaAtomicBasisSet< ROT, SH >::mw_evaluateV(), SoaAtomicBasisSet< ROT, SH >::mw_evaluateVGL(), and SoaAtomicBasisSet< ROT, SH >::queryOrbitalsForSType().

◆ LM

OffloadIntVector& LM
private

reference to LM_ptr_

Definition at line 1161 of file SoaAtomicBasisSet.h.

Referenced by SoaAtomicBasisSet< ROT, SH >::evaluateV(), SoaAtomicBasisSet< ROT, SH >::evaluateVGH(), SoaAtomicBasisSet< ROT, SH >::evaluateVGHGH(), SoaAtomicBasisSet< ROT, SH >::evaluateVGL(), SoaAtomicBasisSet< ROT, SH >::finalize(), SoaAtomicBasisSet< ROT, SH >::mw_evaluateV(), and SoaAtomicBasisSet< ROT, SH >::mw_evaluateVGL().

◆ LM_ptr_

const std::shared_ptr<OffloadIntVector> LM_ptr_
private

index of the corresponding real Spherical Harmonic with quantum numbers $ (l,m) $

Definition at line 1157 of file SoaAtomicBasisSet.h.

◆ MultiRnl

ROT MultiRnl
private

radial orbitals

Definition at line 1141 of file SoaAtomicBasisSet.h.

Referenced by SoaAtomicBasisSet< ROT, SH >::evaluateV(), SoaAtomicBasisSet< ROT, SH >::evaluateVGH(), SoaAtomicBasisSet< ROT, SH >::evaluateVGHGH(), SoaAtomicBasisSet< ROT, SH >::evaluateVGL(), SoaAtomicBasisSet< ROT, SH >::mw_evaluateV(), SoaAtomicBasisSet< ROT, SH >::mw_evaluateVGL(), and SoaAtomicBasisSet< ROT, SH >::setRmax().

◆ mw_mem_handle_

ResourceHandle<SoaAtomicBSetMultiWalkerMem> mw_mem_handle_
private

multi walker resource handle

Definition at line 1129 of file SoaAtomicBasisSet.h.

Referenced by SoaAtomicBasisSet< ROT, SH >::acquireResource().

◆ nelec_pbc_timer_

NewTimer& nelec_pbc_timer_
private

Definition at line 1166 of file SoaAtomicBasisSet.h.

Referenced by SoaAtomicBasisSet< ROT, SH >::mw_evaluateV(), and SoaAtomicBasisSet< ROT, SH >::mw_evaluateVGL().

◆ NL

OffloadIntVector& NL
private

reference to NL_ptr_

Definition at line 1159 of file SoaAtomicBasisSet.h.

Referenced by SoaAtomicBasisSet< ROT, SH >::evaluateV(), SoaAtomicBasisSet< ROT, SH >::evaluateVGH(), SoaAtomicBasisSet< ROT, SH >::evaluateVGHGH(), SoaAtomicBasisSet< ROT, SH >::evaluateVGL(), SoaAtomicBasisSet< ROT, SH >::finalize(), SoaAtomicBasisSet< ROT, SH >::mw_evaluateV(), SoaAtomicBasisSet< ROT, SH >::mw_evaluateVGL(), and SoaAtomicBasisSet< ROT, SH >::queryOrbitalsForSType().

◆ NL_ptr_

const std::shared_ptr<OffloadIntVector> NL_ptr_
private

index of the corresponding radial orbital with quantum numbers $ (n,l) $

Definition at line 1155 of file SoaAtomicBasisSet.h.

◆ pbc_timer_

NewTimer& pbc_timer_
private

Definition at line 1165 of file SoaAtomicBasisSet.h.

◆ PBCImages

TinyVector<int, 3> PBCImages
private

Number of Cell images for the evaluation of the orbital with PBC. If No PBC, should be 0;.

Definition at line 1133 of file SoaAtomicBasisSet.h.

Referenced by SoaAtomicBasisSet< ROT, SH >::evaluateV(), SoaAtomicBasisSet< ROT, SH >::evaluateVGH(), SoaAtomicBasisSet< ROT, SH >::evaluateVGHGH(), SoaAtomicBasisSet< ROT, SH >::evaluateVGL(), SoaAtomicBasisSet< ROT, SH >::mw_evaluateV(), SoaAtomicBasisSet< ROT, SH >::mw_evaluateVGL(), and SoaAtomicBasisSet< ROT, SH >::setPBCParams().

◆ periodic_image_displacements_

OffloadArray2D& periodic_image_displacements_
private

reference to the displacements of images

Definition at line 1153 of file SoaAtomicBasisSet.h.

Referenced by SoaAtomicBasisSet< ROT, SH >::mw_evaluateV(), SoaAtomicBasisSet< ROT, SH >::mw_evaluateVGL(), and SoaAtomicBasisSet< ROT, SH >::setPBCParams().

◆ periodic_image_displacements_ptr_

std::shared_ptr<OffloadArray2D> periodic_image_displacements_ptr_
private

Displacements of images.

Definition at line 1149 of file SoaAtomicBasisSet.h.

◆ periodic_image_phase_factors_

OffloadVector& periodic_image_phase_factors_
private

reference to the phase factor array of images

Definition at line 1151 of file SoaAtomicBasisSet.h.

Referenced by SoaAtomicBasisSet< ROT, SH >::evaluateV(), SoaAtomicBasisSet< ROT, SH >::evaluateVGH(), SoaAtomicBasisSet< ROT, SH >::evaluateVGHGH(), SoaAtomicBasisSet< ROT, SH >::evaluateVGL(), SoaAtomicBasisSet< ROT, SH >::mw_evaluateV(), SoaAtomicBasisSet< ROT, SH >::mw_evaluateVGL(), and SoaAtomicBasisSet< ROT, SH >::setPBCParams().

◆ periodic_image_phase_factors_ptr_

std::shared_ptr<OffloadVector> periodic_image_phase_factors_ptr_
private

Phase Factor array of images.

Definition at line 1147 of file SoaAtomicBasisSet.h.

◆ phase_timer_

NewTimer& phase_timer_
private

Definition at line 1167 of file SoaAtomicBasisSet.h.

Referenced by SoaAtomicBasisSet< ROT, SH >::mw_evaluateV(), and SoaAtomicBasisSet< ROT, SH >::mw_evaluateVGL().

◆ psi_timer_

NewTimer& psi_timer_
private

Definition at line 1168 of file SoaAtomicBasisSet.h.

Referenced by SoaAtomicBasisSet< ROT, SH >::mw_evaluateV(), and SoaAtomicBasisSet< ROT, SH >::mw_evaluateVGL().

◆ Rmax

RealType Rmax
private

maximum radius of this center

Definition at line 1137 of file SoaAtomicBasisSet.h.

Referenced by SoaAtomicBasisSet< ROT, SH >::evaluateV(), SoaAtomicBasisSet< ROT, SH >::evaluateVGH(), SoaAtomicBasisSet< ROT, SH >::evaluateVGHGH(), SoaAtomicBasisSet< ROT, SH >::evaluateVGL(), SoaAtomicBasisSet< ROT, SH >::mw_evaluateV(), SoaAtomicBasisSet< ROT, SH >::mw_evaluateVGL(), and SoaAtomicBasisSet< ROT, SH >::setRmax().

◆ rnl_timer_

NewTimer& rnl_timer_
private

Definition at line 1164 of file SoaAtomicBasisSet.h.

Referenced by SoaAtomicBasisSet< ROT, SH >::mw_evaluateV(), and SoaAtomicBasisSet< ROT, SH >::mw_evaluateVGL().

◆ RnlID

std::vector<QuantumNumberType> RnlID
private

container for the quantum-numbers

Definition at line 1143 of file SoaAtomicBasisSet.h.

Referenced by SoaAtomicBasisSet< ROT, SH >::finalize(), SoaAtomicBasisSet< ROT, SH >::mw_evaluateV(), SoaAtomicBasisSet< ROT, SH >::mw_evaluateVGL(), and SoaAtomicBasisSet< ROT, SH >::queryOrbitalsForSType().

◆ SuperTwist

TinyVector<double, 3> SuperTwist
private

Coordinates of SuperTwist.

Definition at line 1135 of file SoaAtomicBasisSet.h.

Referenced by SoaAtomicBasisSet< ROT, SH >::evaluateV(), SoaAtomicBasisSet< ROT, SH >::evaluateVGH(), SoaAtomicBasisSet< ROT, SH >::evaluateVGHGH(), SoaAtomicBasisSet< ROT, SH >::evaluateVGL(), SoaAtomicBasisSet< ROT, SH >::mw_evaluateV(), SoaAtomicBasisSet< ROT, SH >::mw_evaluateVGL(), and SoaAtomicBasisSet< ROT, SH >::setPBCParams().

◆ tempS

VectorSoaContainer<RealType, 4> tempS
private

temporary storage

Definition at line 1145 of file SoaAtomicBasisSet.h.

Referenced by SoaAtomicBasisSet< ROT, SH >::evaluateV(), SoaAtomicBasisSet< ROT, SH >::evaluateVGH(), SoaAtomicBasisSet< ROT, SH >::evaluateVGHGH(), SoaAtomicBasisSet< ROT, SH >::evaluateVGL(), and SoaAtomicBasisSet< ROT, SH >::finalize().

◆ Ylm

SH Ylm
private

spherical harmonics

Definition at line 1139 of file SoaAtomicBasisSet.h.

Referenced by SoaAtomicBasisSet< ROT, SH >::evaluateV(), SoaAtomicBasisSet< ROT, SH >::evaluateVGH(), SoaAtomicBasisSet< ROT, SH >::evaluateVGHGH(), SoaAtomicBasisSet< ROT, SH >::evaluateVGL(), SoaAtomicBasisSet< ROT, SH >::finalize(), SoaAtomicBasisSet< ROT, SH >::mw_evaluateV(), and SoaAtomicBasisSet< ROT, SH >::mw_evaluateVGL().

◆ ylm_timer_

NewTimer& ylm_timer_
private

Definition at line 1163 of file SoaAtomicBasisSet.h.

Referenced by SoaAtomicBasisSet< ROT, SH >::mw_evaluateV(), and SoaAtomicBasisSet< ROT, SH >::mw_evaluateVGL().

The documentation for this class was generated from the following file: