QMCPACK
Public Member Functions | Static Public Member Functions | Private Types | Private Attributes | List of all members
SoaCartesianTensor< T > Class Template Reference

CartesianTensor according to Gamess order. More...

+ Collaboration diagram for SoaCartesianTensor< T >:

Public Member Functions

 SoaCartesianTensor (const int l_max, bool addsign=false)
 constructor More...
 
auto & getcXYZ () const
 cXYZ accessor More...
 
void evaluateV (T x, T y, T z, T *XYZ) const
 compute Ylm More...
 
void evaluateV (T x, T y, T z, T *XYZ)
 compute Ylm More...
 
void evaluateV (T x, T y, T z)
 compute Ylm More...
 
void batched_evaluateV (const OffloadArray3D &xyz, OffloadArray3D &XYZ) const
 evaluate for multiple electrons and multiple pbc images More...
 
void batched_evaluateVGL (const OffloadArray3D &xyz, OffloadArray4D &XYZ_vgl) const
 evaluate VGL for multiple electrons and multiple pbc images More...
 
void evaluateVGL (T x, T y, T z)
 makes a table of $ r^l S_l^m $ and their gradients up to Lmax. More...
 
void evaluateVGH (T x, T y, T z)
 
void evaluateVGHGH (T x, T y, T z)
 
int index (int l, int m) const
 returns dummy: this is not used More...
 
const T * operator[] (size_t component) const
 return the starting address of the component More...
 
size_t size () const
 
int lmax () const
 
void getABC (int n, int &a, int &b, int &c)
 
int DFactorial (int num)
 

Static Public Member Functions

static void evaluate_bare (T x, T y, T z, T *XYZ, int lmax)
 compute Ylm More...
 
static void evaluateVGL_impl (T x, T y, T z, T *restrict XYZ, T *restrict gr0, T *restrict gr1, T *restrict gr2, T *restrict lap, int lmax, const T *normfactor, int n_normfac)
 

Private Types

using value_type = T
 
using ggg_type = TinyVector< Tensor< T, 3 >, 3 >
 
using OffloadVector = Vector< T, OffloadPinnedAllocator< T > >
 
using OffloadArray2D = Array< T, 2, OffloadPinnedAllocator< T > >
 
using OffloadArray3D = Array< T, 3, OffloadPinnedAllocator< T > >
 
using OffloadArray4D = Array< T, 4, OffloadPinnedAllocator< T > >
 

Private Attributes

int Lmax
 maximum angular momentum More...
 
const std::shared_ptr< OffloadVector > norm_factor_ptr_
 Normalization factors. More...
 
OffloadVector & norm_factor_
 norm_factor reference More...
 
VectorSoaContainer< T, 20 > cXYZ
 composite V,Gx,Gy,Gz,[L | H00, H01, H02, H11, H12, H12] More...
 

Detailed Description

template<class T>
class qmcplusplus::SoaCartesianTensor< T >

CartesianTensor according to Gamess order.

Template Parameters
T,value_type,e.g.double

Original implementation Numerics/CartesianTensor.h Modified to use SoA for cXYZ and used by SoaAtomicBasisSet Array ordered as [S,X,Y,Z,XX,YY,ZZ,XY,XZ,YZ,...] (following Gamess order)

Definition at line 40 of file SoaCartesianTensor.h.

Member Typedef Documentation

◆ ggg_type

using ggg_type = TinyVector<Tensor<T, 3>, 3>
private

Definition at line 44 of file SoaCartesianTensor.h.

◆ OffloadArray2D

using OffloadArray2D = Array<T, 2, OffloadPinnedAllocator<T> >
private

Definition at line 46 of file SoaCartesianTensor.h.

◆ OffloadArray3D

using OffloadArray3D = Array<T, 3, OffloadPinnedAllocator<T> >
private

Definition at line 47 of file SoaCartesianTensor.h.

◆ OffloadArray4D

using OffloadArray4D = Array<T, 4, OffloadPinnedAllocator<T> >
private

Definition at line 48 of file SoaCartesianTensor.h.

◆ OffloadVector

using OffloadVector = Vector<T, OffloadPinnedAllocator<T> >
private

Definition at line 45 of file SoaCartesianTensor.h.

◆ value_type

using value_type = T
private

Definition at line 43 of file SoaCartesianTensor.h.

Constructor & Destructor Documentation

◆ SoaCartesianTensor()

SoaCartesianTensor ( const int  l_max,
bool  addsign = false 
)
explicit

constructor

Parameters
l_maxmaximum angular momentum

Evaluate all the constants and prefactors.

Definition at line 214 of file SoaCartesianTensor.h.

References qmcplusplus::atan(), SoaCartesianTensor< T >::cXYZ, SoaCartesianTensor< T >::DFactorial(), SoaCartesianTensor< T >::getABC(), SoaCartesianTensor< T >::Lmax, qmcplusplus::n, SoaCartesianTensor< T >::norm_factor_, pi, qmcplusplus::pow(), VectorSoaContainer< T, D, Alloc >::resize(), Vector< T, Alloc >::resize(), qmcplusplus::sqrt(), and Vector< T, Alloc >::updateTo().

215  : Lmax(l_max), norm_factor_ptr_(std::make_shared<OffloadVector>()), norm_factor_(*norm_factor_ptr_)
216 
217 {
218  if (Lmax > 6)
219  throw std::runtime_error("CartesianTensor can't handle Lmax > 6.\n");
220 
221  int ntot = 0;
222  for (int i = 0; i <= Lmax; i++)
223  ntot += (i + 1) * (i + 2) / 2;
224  cXYZ.resize(ntot);
225  norm_factor_.resize(ntot, 1);
226  int p = 0;
227  int a = 0, b = 0, c = 0;
228  const double pi = 4.0 * std::atan(1.0);
229  for (int l = 0; l <= Lmax; l++)
230  {
231  int n = (l + 1) * (l + 2) / 2;
232  for (int k = 0; k < n; k++)
233  {
234  getABC(p, a, b, c);
235  // factor of (alpha^(l+3/2))^(1/2) goes into the radial function
236  // mmorales: HACK HACK HACK, to avoid modifyng the radial functions,
237  // I add a term to the normalization to cancel the term
238  // coming from the Spherical Harmonics
239  // NormL = pow(2,L+1)*sqrt(2.0/static_cast<real_type>(DFactorial(2*l+1)))*pow(2.0/pi,0.25)
240  double L = static_cast<T>(l);
241  double NormL =
242  std::pow(2, L + 1) * std::sqrt(2.0 / static_cast<double>(DFactorial(2 * l + 1))) * std::pow(2.0 / pi, 0.25);
243  norm_factor_[p++] = static_cast<T>(
244  std::pow(2.0 / pi, 0.75) * std::pow(4.0, 0.5 * (a + b + c)) *
245  std::sqrt(1.0 /
246  static_cast<double>((DFactorial(2 * a - 1) * DFactorial(2 * b - 1) * DFactorial(2 * c - 1)))) /
247  NormL);
248  }
249  }
250  norm_factor_.updateTo();
251 }
qmcplusplus::Vector::resize
void resize(size_type n, Type_t val=Type_t())
Resize the container.
Definition: OhmmsVector.h:166
qmcplusplus::SoaCartesianTensor::norm_factor_
OffloadVector & norm_factor_
norm_factor reference
Definition: SoaCartesianTensor.h:55
qmcplusplus::SoaCartesianTensor::getABC
void getABC(int n, int &a, int &b, int &c)
Definition: SoaCartesianTensor.h:1984
qmcplusplus::SoaCartesianTensor::Lmax
int Lmax
maximum angular momentum
Definition: SoaCartesianTensor.h:51
pi
const double pi
Definition: Standard.h:56
qmcplusplus::pow
MakeReturn< BinaryNode< FnPow, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t, typename CreateLeaf< Vector< T2, C2 > >::Leaf_t > >::Expression_t pow(const Vector< T1, C1 > &l, const Vector< T2, C2 > &r)
Definition: OhmmsVectorOperators.h:316
qmcplusplus::SoaCartesianTensor::norm_factor_ptr_
const std::shared_ptr< OffloadVector > norm_factor_ptr_
Normalization factors.
Definition: SoaCartesianTensor.h:53
qmcplusplus::atan
MakeReturn< UnaryNode< FnArcTan, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t > >::Expression_t atan(const Vector< T1, C1 > &l)
Definition: OhmmsVectorOperators.h:48
qmcplusplus::sqrt
MakeReturn< UnaryNode< FnSqrt, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t > >::Expression_t sqrt(const Vector< T1, C1 > &l)
Definition: OhmmsVectorOperators.h:136
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
qmcplusplus::SoaCartesianTensor::cXYZ
VectorSoaContainer< T, 20 > cXYZ
composite V,Gx,Gy,Gz,[L | H00, H01, H02, H11, H12, H12]
Definition: SoaCartesianTensor.h:58

Member Function Documentation

◆ batched_evaluateV()

void batched_evaluateV ( const OffloadArray3D &  xyz,
OffloadArray3D &  XYZ 
) const
inline

evaluate for multiple electrons and multiple pbc images

Parameters
[in]xyzelectron positions [Nelec, Npbc, 3(x,y,z)]
[out]XYZCartesian tensor elements [Nelec, Npbc, Nlm]

Definition at line 110 of file SoaCartesianTensor.h.

References Array< T, D, ALLOC >::data(), Vector< T, Alloc >::data(), SoaCartesianTensor< T >::evaluate_bare(), SoaCartesianTensor< T >::Lmax, SoaCartesianTensor< T >::norm_factor_, and Array< T, D, ALLOC >::size().

111  {
112  const size_t nElec = xyz.size(0);
113  const size_t Npbc = xyz.size(1); // number of PBC images
114  assert(xyz.size(2) == 3); // x,y,z
115 
116  assert(XYZ.size(0) == nElec);
117  assert(XYZ.size(1) == Npbc);
118  const size_t Nlm = XYZ.size(2);
119 
120  size_t nR = nElec * Npbc; // total number of positions to evaluate
121 
122  auto* xyz_ptr = xyz.data();
123  auto* XYZ_ptr = XYZ.data();
124  auto* norm_factor__ptr = norm_factor_.data();
125 
126  PRAGMA_OFFLOAD("omp target teams distribute parallel for \
127  map(to:norm_factor__ptr[:Nlm]) \
128  map(to:xyz_ptr[:3*nR], XYZ_ptr[:Nlm*nR])")
129  for (uint32_t ir = 0; ir < nR; ir++)
130  {
131  evaluate_bare(xyz_ptr[0 + 3 * ir], xyz_ptr[1 + 3 * ir], xyz_ptr[2 + 3 * ir], XYZ_ptr + (ir * Nlm), Lmax);
132  for (uint32_t i = 0; i < Nlm; i++)
133  XYZ_ptr[ir * Nlm + i] *= norm_factor__ptr[i];
134  }
135  }
qmcplusplus::SoaCartesianTensor::norm_factor_
OffloadVector & norm_factor_
norm_factor reference
Definition: SoaCartesianTensor.h:55
qmcplusplus::SoaCartesianTensor::Lmax
int Lmax
maximum angular momentum
Definition: SoaCartesianTensor.h:51
qmcplusplus::for
for(int i=0;i< size_test;++i) CHECK(Approx(gauss_random_vals[offset_for_rs+i])
qmcplusplus::SoaCartesianTensor::evaluate_bare
static void evaluate_bare(T x, T y, T z, T *XYZ, int lmax)
compute Ylm
Definition: SoaCartesianTensor.h:264

◆ batched_evaluateVGL()

void batched_evaluateVGL ( const OffloadArray3D &  xyz,
OffloadArray4D &  XYZ_vgl 
) const
inline

evaluate VGL for multiple electrons and multiple pbc images

when offload is enabled, xyz is assumed to be up to date on the device before entering the function XYZ_vgl will be up to date on the device (but not host) when this function exits

Parameters
[in]xyzelectron positions [Nelec, Npbc, 3(x,y,z)]
[out]XYZ_vglCartesian tensor elements [5(v, gx, gy, gz, lapl), Nelec, Npbc, Nlm]

Definition at line 146 of file SoaCartesianTensor.h.

References BLAS::czero, Array< T, D, ALLOC >::data(), Vector< T, Alloc >::data(), SoaCartesianTensor< T >::evaluateVGL_impl(), SoaCartesianTensor< T >::Lmax, SoaCartesianTensor< T >::norm_factor_, Array< T, D, ALLOC >::size(), and Vector< T, Alloc >::size().

147  {
148  const size_t nElec = xyz.size(0);
149  const size_t Npbc = xyz.size(1); // number of PBC images
150  assert(xyz.size(2) == 3);
151 
152  assert(XYZ_vgl.size(0) == 5);
153  assert(XYZ_vgl.size(1) == nElec);
154  assert(XYZ_vgl.size(2) == Npbc);
155  const size_t Nlm = XYZ_vgl.size(3);
156  assert(norm_factor_.size() == Nlm);
157 
158  size_t nR = nElec * Npbc; // total number of positions to evaluate
159  size_t offset = Nlm * nR; // stride for v/gx/gy/gz/l
160 
161  auto* xyz_ptr = xyz.data();
162  auto* XYZ_vgl_ptr = XYZ_vgl.data();
163  auto* norm_factor__ptr = norm_factor_.data();
164  // TODO: make separate ptrs to start of v/gx/gy/gz/l?
165  // might be more readable?
166  // or just pass one ptr to evaluateVGL and apply stride/offset inside
167 
168  PRAGMA_OFFLOAD("omp target teams distribute parallel for \
169  map(to:norm_factor__ptr[:Nlm]) \
170  map(to: xyz_ptr[:3*nR], XYZ_vgl_ptr[:5*nR*Nlm])")
171  for (uint32_t ir = 0; ir < nR; ir++)
172  {
173  constexpr T czero(0);
174  for (uint32_t i = 0; i < Nlm; i++)
175  {
176  XYZ_vgl_ptr[ir * Nlm + offset * 1 + i] = czero;
177  XYZ_vgl_ptr[ir * Nlm + offset * 2 + i] = czero;
178  XYZ_vgl_ptr[ir * Nlm + offset * 3 + i] = czero;
179  XYZ_vgl_ptr[ir * Nlm + offset * 4 + i] = czero;
180  }
181  evaluateVGL_impl(xyz_ptr[0 + 3 * ir], xyz_ptr[1 + 3 * ir], xyz_ptr[2 + 3 * ir], XYZ_vgl_ptr + (ir * Nlm),
182  XYZ_vgl_ptr + (ir * Nlm + offset * 1), XYZ_vgl_ptr + (ir * Nlm + offset * 2),
183  XYZ_vgl_ptr + (ir * Nlm + offset * 3), XYZ_vgl_ptr + (ir * Nlm + offset * 4), Lmax,
184  norm_factor__ptr, Nlm);
185  }
186  }
qmcplusplus::SoaCartesianTensor::norm_factor_
OffloadVector & norm_factor_
norm_factor reference
Definition: SoaCartesianTensor.h:55
qmcplusplus::SoaCartesianTensor::Lmax
int Lmax
maximum angular momentum
Definition: SoaCartesianTensor.h:51
BLAS::czero
constexpr std::complex< float > czero
Definition: BLAS.hpp:51
qmcplusplus::SoaCartesianTensor::evaluateVGL_impl
static void evaluateVGL_impl(T x, T y, T z, T *restrict XYZ, T *restrict gr0, T *restrict gr1, T *restrict gr2, T *restrict lap, int lmax, const T *normfactor, int n_normfac)
Definition: SoaCartesianTensor.h:370
qmcplusplus::for
for(int i=0;i< size_test;++i) CHECK(Approx(gauss_random_vals[offset_for_rs+i])
qmcplusplus::Vector::size
size_type size() const
return the current size
Definition: OhmmsVector.h:162

◆ DFactorial()

int DFactorial ( int  num)
inline

Definition at line 210 of file SoaCartesianTensor.h.

References SoaCartesianTensor< T >::DFactorial().

Referenced by SoaCartesianTensor< T >::DFactorial(), and SoaCartesianTensor< T >::SoaCartesianTensor().

210 { return (num < 2) ? 1 : num * DFactorial(num - 2); }

◆ evaluate_bare()

void evaluate_bare ( T  x,
T  y,
T  z,
T *  XYZ,
int  lmax 
)
static

compute Ylm

Definition at line 264 of file SoaCartesianTensor.h.

Referenced by SoaCartesianTensor< T >::batched_evaluateV(), and SoaCartesianTensor< T >::evaluateV().

265 {
266  const T x2 = x * x, y2 = y * y, z2 = z * z;
267  const T x3 = x2 * x, y3 = y2 * y, z3 = z2 * z;
268  const T x4 = x3 * x, y4 = y3 * y, z4 = z3 * z;
269  const T x5 = x4 * x, y5 = y4 * y, z5 = z4 * z;
270  switch (lmax)
271  {
272  case 6:
273  XYZ[83] = x2 * y2 * z2; // X2Y2Z2
274  XYZ[82] = x * y2 * z3; // Z3Y2X
275  XYZ[81] = x2 * y * z3; // Z3X2Y
276  XYZ[80] = x * y3 * z2; // Y3Z2X
277  XYZ[79] = x2 * y3 * z; // Y3X2Z
278  XYZ[78] = x3 * y * z2; // X3Z2Y
279  XYZ[77] = x3 * y2 * z; // X3Y2Z
280  XYZ[76] = y3 * z3; // Y3Z3
281  XYZ[75] = x3 * z3; // X3Z3
282  XYZ[74] = x3 * y3; // X3Y3
283  XYZ[73] = x * y * z4; // Z4XY
284  XYZ[72] = x * y4 * z; // Y4XZ
285  XYZ[71] = x4 * y * z; // X4YZ
286  XYZ[70] = y2 * z4; // Z4Y2
287  XYZ[69] = x2 * z4; // Z4X2
288  XYZ[68] = y4 * z2; // Y4Z2
289  XYZ[67] = x2 * y4; // Y4X2
290  XYZ[66] = x4 * z2; // X4Z2
291  XYZ[65] = x4 * y2; // X4Y2
292  XYZ[64] = y * z * z4; // Z5Y
293  XYZ[63] = x * z * z4; // Z5X
294  XYZ[62] = y * y4 * z; // Y5Z
295  XYZ[61] = x * y * y4; // Y5X
296  XYZ[60] = x * x4 * z; // X5Z
297  XYZ[59] = x * x4 * y; // X5Y
298  XYZ[58] = z * z5; // Z6
299  XYZ[57] = y * y5; // Y6
300  XYZ[56] = x * x5; // X6
301  case 5:
302  XYZ[55] = x * y2 * z2; // YYZZX
303  XYZ[54] = x2 * y * z2; // XXZZY
304  XYZ[53] = x2 * y2 * z; // XXYYZ
305  XYZ[52] = x * y * z3; // ZZZXY
306  XYZ[51] = x * y3 * z; // YYYXZ
307  XYZ[50] = x3 * y * z; // XXXYZ
308  XYZ[49] = y2 * z3; // ZZZYY
309  XYZ[48] = x2 * z3; // ZZZXX
310  XYZ[47] = y3 * z2; // YYYZZ
311  XYZ[46] = x2 * y3; // YYYXX
312  XYZ[45] = x3 * z2; // XXXZZ
313  XYZ[44] = x3 * y2; // XXXYY
314  XYZ[43] = y * z4; // ZZZZY
315  XYZ[42] = x * z4; // ZZZZX
316  XYZ[41] = y4 * z; // YYYYZ
317  XYZ[40] = x * y4; // YYYYX
318  XYZ[39] = x4 * z; // XXXXZ
319  XYZ[38] = x4 * y; // XXXXY
320  XYZ[37] = z * z4; // ZZZZZ
321  XYZ[36] = y * y4; // YYYYY
322  XYZ[35] = x * x4; // XXXXX
323  case 4:
324  XYZ[34] = x * y * z2; // ZZXY
325  XYZ[33] = x * y2 * z; // YYXZ
326  XYZ[32] = x2 * y * z; // XXYZ
327  XYZ[31] = y2 * z2; // YYZZ
328  XYZ[30] = x2 * z2; // XXZZ
329  XYZ[29] = x2 * y2; // XXYY
330  XYZ[28] = y * z3; // ZZZY
331  XYZ[27] = x * z3; // ZZZX
332  XYZ[26] = y3 * z; // YYYZ
333  XYZ[25] = x * y3; // YYYX
334  XYZ[24] = x3 * z; // XXXZ
335  XYZ[23] = x3 * y; // XXXY
336  XYZ[22] = z4; // ZZZZ
337  XYZ[21] = y4; // YYYY
338  XYZ[20] = x4; // XXXX
339  case 3:
340  XYZ[19] = x * y * z; // XYZ
341  XYZ[18] = y * z2; // ZZY
342  XYZ[17] = x * z2; // ZZX
343  XYZ[16] = y2 * z; // YYZ
344  XYZ[15] = x * y2; // YYX
345  XYZ[14] = x2 * z; // XXZ
346  XYZ[13] = x2 * y; // XXY
347  XYZ[12] = z3; // ZZZ
348  XYZ[11] = y3; // YYY
349  XYZ[10] = x3; // XXX
350  case 2:
351  XYZ[9] = y * z; // YZ
352  XYZ[8] = x * z; // XZ
353  XYZ[7] = x * y; // XY
354  XYZ[6] = z2; // ZZ
355  XYZ[5] = y2; // YY
356  XYZ[4] = x2; // XX
357  case 1:
358  XYZ[3] = z; // Z
359  XYZ[2] = y; // Y
360  XYZ[1] = x; // X
361  case 0:
362  XYZ[0] = 1; // S
363  }
364 }

◆ evaluateV() [1/3]

void evaluateV ( T  x,
T  y,
T  z,
T *  XYZ 
) const
inline

compute Ylm

Definition at line 86 of file SoaCartesianTensor.h.

References SoaCartesianTensor< T >::cXYZ, SoaCartesianTensor< T >::evaluate_bare(), SoaCartesianTensor< T >::Lmax, SoaCartesianTensor< T >::norm_factor_, and VectorSoaContainer< T, D, Alloc >::size().

Referenced by qmcplusplus::TEST_CASE().

87  {
88  evaluate_bare(x, y, z, XYZ, Lmax);
89  for (size_t i = 0, nl = cXYZ.size(); i < nl; i++)
90  XYZ[i] *= norm_factor_[i];
91  }
qmcplusplus::SoaCartesianTensor::norm_factor_
OffloadVector & norm_factor_
norm_factor reference
Definition: SoaCartesianTensor.h:55
qmcplusplus::SoaCartesianTensor::Lmax
int Lmax
maximum angular momentum
Definition: SoaCartesianTensor.h:51
qmcplusplus::VectorSoaContainer::size
size_type size() const
return the physical size
Definition: VectorSoaContainer.h:204
qmcplusplus::SoaCartesianTensor::cXYZ
VectorSoaContainer< T, 20 > cXYZ
composite V,Gx,Gy,Gz,[L | H00, H01, H02, H11, H12, H12]
Definition: SoaCartesianTensor.h:58
qmcplusplus::SoaCartesianTensor::evaluate_bare
static void evaluate_bare(T x, T y, T z, T *XYZ, int lmax)
compute Ylm
Definition: SoaCartesianTensor.h:264

◆ evaluateV() [2/3]

void evaluateV ( T  x,
T  y,
T  z,
T *  XYZ 
)
inline

compute Ylm

Definition at line 94 of file SoaCartesianTensor.h.

References SoaCartesianTensor< T >::cXYZ, SoaCartesianTensor< T >::evaluate_bare(), SoaCartesianTensor< T >::Lmax, SoaCartesianTensor< T >::norm_factor_, and VectorSoaContainer< T, D, Alloc >::size().

95  {
96  evaluate_bare(x, y, z, XYZ, Lmax);
97  for (size_t i = 0, nl = cXYZ.size(); i < nl; i++)
98  XYZ[i] *= norm_factor_[i];
99  }
qmcplusplus::SoaCartesianTensor::norm_factor_
OffloadVector & norm_factor_
norm_factor reference
Definition: SoaCartesianTensor.h:55
qmcplusplus::SoaCartesianTensor::Lmax
int Lmax
maximum angular momentum
Definition: SoaCartesianTensor.h:51
qmcplusplus::VectorSoaContainer::size
size_type size() const
return the physical size
Definition: VectorSoaContainer.h:204
qmcplusplus::SoaCartesianTensor::cXYZ
VectorSoaContainer< T, 20 > cXYZ
composite V,Gx,Gy,Gz,[L | H00, H01, H02, H11, H12, H12]
Definition: SoaCartesianTensor.h:58
qmcplusplus::SoaCartesianTensor::evaluate_bare
static void evaluate_bare(T x, T y, T z, T *XYZ, int lmax)
compute Ylm
Definition: SoaCartesianTensor.h:264

◆ evaluateV() [3/3]

void evaluateV ( T  x,
T  y,
T  z 
)
inline

compute Ylm

Definition at line 102 of file SoaCartesianTensor.h.

References SoaCartesianTensor< T >::cXYZ, VectorSoaContainer< T, D, Alloc >::data(), and SoaCartesianTensor< T >::evaluateV().

Referenced by SoaCartesianTensor< T >::evaluateV().

102 { evaluateV(x, y, z, cXYZ.data(0)); }
qmcplusplus::SoaCartesianTensor::evaluateV
void evaluateV(T x, T y, T z, T *XYZ) const
compute Ylm
Definition: SoaCartesianTensor.h:86
qmcplusplus::SoaCartesianTensor::cXYZ
VectorSoaContainer< T, 20 > cXYZ
composite V,Gx,Gy,Gz,[L | H00, H01, H02, H11, H12, H12]
Definition: SoaCartesianTensor.h:58

◆ evaluateVGH()

void evaluateVGH ( T  x,
T  y,
T  z 
)

Definition at line 739 of file SoaCartesianTensor.h.

References BLAS::czero.

Referenced by qmcplusplus::TEST_CASE().

740 {
741  constexpr T czero(0);
742  cXYZ = czero;
743 
744  const T x2 = x * x, y2 = y * y, z2 = z * z;
745  const T x3 = x2 * x, y3 = y2 * y, z3 = z2 * z;
746  const T x4 = x3 * x, y4 = y3 * y, z4 = z3 * z;
747  const T x5 = x4 * x, y5 = y4 * y, z5 = z4 * z;
748 
749  T* restrict XYZ = cXYZ.data(0);
750  T* restrict gr0 = cXYZ.data(1);
751  T* restrict gr1 = cXYZ.data(2);
752  T* restrict gr2 = cXYZ.data(3);
753  T* restrict h00 = cXYZ.data(4);
754  T* restrict h01 = cXYZ.data(5);
755  T* restrict h02 = cXYZ.data(6);
756  T* restrict h11 = cXYZ.data(7);
757  T* restrict h12 = cXYZ.data(8);
758  T* restrict h22 = cXYZ.data(9);
759 
760 
761  switch (Lmax)
762  {
763  case 6:
764  XYZ[83] = x2 * y2 * z2; // X2Y2Z2
765  gr0[83] = 2 * x * y2 * z2;
766  gr1[83] = 2 * x2 * y * z2;
767  gr2[83] = 2 * x2 * y2 * z;
768  h00[83] = 2 * y2 * z2;
769  h01[83] = 4 * x * y * z2;
770  h02[83] = 4 * x * y2 * z;
771  h11[83] = 2 * x2 * z2;
772  h12[83] = 4 * x2 * y * z;
773  h22[83] = 2 * x2 * y2;
774  XYZ[82] = x * y2 * z3; // Z3Y2X
775  gr0[82] = y2 * z3;
776  gr1[82] = 2 * x * y * z3;
777  gr2[82] = 3 * x * y2 * z2;
778  h01[82] = 2 * y * z3;
779  h02[82] = 3 * y2 * z2;
780  h11[82] = 2 * x * z3;
781  h12[82] = 6 * x * y * z2;
782  h22[82] = 6 * x * y2 * z;
783  XYZ[81] = x2 * y * z3; // Z3X2Y
784  gr0[81] = 2 * x * y * z3;
785  gr1[81] = x2 * z3;
786  gr2[81] = 3 * x2 * y * z2;
787  h00[81] = 2 * y * z3;
788  h01[81] = 2 * x * z3;
789  h02[81] = 6 * x * y * z2;
790  h12[81] = 3 * x2 * z2;
791  h22[81] = 6 * x2 * y * z;
792  XYZ[80] = x * y3 * z2; // Y3Z2X
793  gr0[80] = y3 * z2;
794  gr1[80] = 3 * x * y2 * z2;
795  gr2[80] = 2 * x * y3 * z;
796  h01[80] = 3 * y2 * z2;
797  h02[80] = 2 * y3 * z;
798  h11[80] = 6 * x * y * z2;
799  h12[80] = 6 * x * y2 * z;
800  h22[80] = 2 * x * y3;
801  XYZ[79] = x2 * y3 * z; // Y3X2Z
802  gr0[79] = 2 * x * y3 * z;
803  gr1[79] = 3 * x2 * y2 * z;
804  gr2[79] = x2 * y3;
805  h00[79] = 2 * y3 * z;
806  h01[79] = 6 * x * y2 * z;
807  h02[79] = 2 * x * y3;
808  h11[79] = 6 * x2 * y * z;
809  h12[79] = 3 * x2 * y2;
810  XYZ[78] = x3 * y * z2; // X3Z2Y
811  gr0[78] = 3 * x2 * y * z2;
812  gr1[78] = x3 * z2;
813  gr2[78] = 2 * x3 * y * z;
814  h00[78] = 6 * x * y * z2;
815  h01[78] = 3 * x2 * z2;
816  h02[78] = 6 * x2 * y * z;
817  h12[78] = 2 * x3 * z;
818  h22[78] = 2 * x3 * y;
819  XYZ[77] = x3 * y2 * z; // X3Y2Z
820  gr0[77] = 3 * x2 * y2 * z;
821  gr1[77] = 2 * x3 * y * z;
822  gr2[77] = x3 * y2;
823  h00[77] = 6 * x * y2 * z;
824  h01[77] = 6 * x2 * y * z;
825  h02[77] = 3 * x2 * y2;
826  h11[77] = 2 * x3 * z;
827  h12[77] = 2 * x3 * y;
828  XYZ[76] = y3 * z3; // Y3Z3
829  gr1[76] = 3 * y2 * z3;
830  gr2[76] = 3 * y3 * z2;
831  h11[76] = 6 * y * z3;
832  h12[76] = 9 * y2 * z2;
833  h22[76] = 6 * y3 * z;
834  XYZ[75] = x3 * z3; // X3Z3
835  gr0[75] = 3 * x2 * z3;
836  gr2[75] = 3 * x3 * z2;
837  h00[75] = 6 * x * z3;
838  h02[75] = 9 * x2 * z2;
839  h22[75] = 6 * x3 * z;
840  XYZ[74] = x3 * y3; // X3Y3
841  gr0[74] = 3 * x2 * y3;
842  gr1[74] = 3 * x3 * y2;
843  h00[74] = 6 * x * y3;
844  h01[74] = 9 * x2 * y2;
845  h11[74] = 6 * x3 * y;
846  XYZ[73] = x * y * z4; // Z4XY
847  gr0[73] = y * z4;
848  gr1[73] = x * z4;
849  gr2[73] = 4 * x * y * z3;
850  h01[73] = z4;
851  h02[73] = 4 * y * z3;
852  h12[73] = 4 * x * z3;
853  h22[73] = 12 * x * y * z2;
854  XYZ[72] = x * y4 * z; // Y4XZ
855  gr0[72] = y4 * z;
856  gr1[72] = 4 * x * y3 * z;
857  gr2[72] = x * y4;
858  h01[72] = 4 * y3 * z;
859  h02[72] = y4;
860  h11[72] = 12 * x * y2 * z;
861  h12[72] = 4 * x * y3;
862  XYZ[71] = x4 * y * z; // X4YZ
863  gr0[71] = 4 * x3 * y * z;
864  gr1[71] = x4 * z;
865  gr2[71] = x4 * y;
866  h00[71] = 12 * x2 * y * z;
867  h01[71] = 4 * x3 * z;
868  h02[71] = 4 * x3 * y;
869  h12[71] = x4;
870  XYZ[70] = y2 * z4; // Z4Y2
871  gr1[70] = 2 * y * z4;
872  gr2[70] = 4 * y2 * z3;
873  h11[70] = 2 * z4;
874  h12[70] = 8 * y * z3;
875  h22[70] = 12 * y2 * z2;
876  XYZ[69] = x2 * z4; // Z4X2
877  gr0[69] = 2 * x * z4;
878  gr2[69] = 4 * x2 * z3;
879  h00[69] = 2 * z4;
880  h02[69] = 8 * x * z3;
881  h22[69] = 12 * x2 * z2;
882  XYZ[68] = y4 * z2; // Y4Z2
883  gr1[68] = 4 * y3 * z2;
884  gr2[68] = 2 * y4 * z;
885  h11[68] = 12 * y2 * z2;
886  h12[68] = 8 * y3 * z;
887  h22[68] = 2 * y4;
888  XYZ[67] = x2 * y4; // Y4X2
889  gr0[67] = 2 * x * y4;
890  gr1[67] = 4 * x2 * y3;
891  h00[67] = 2 * y4;
892  h01[67] = 8 * x * y3;
893  h11[67] = 12 * x2 * y2;
894  XYZ[66] = x4 * z2; // X4Z2
895  gr0[66] = 4 * x3 * z2;
896  gr2[66] = 2 * x4 * z;
897  h00[66] = 12 * x2 * z2;
898  h02[66] = 8 * x3 * z;
899  h22[66] = 2 * x4;
900  XYZ[65] = x4 * y2; // X4Y2
901  gr0[65] = 4 * x3 * y2;
902  gr1[65] = 2 * x4 * y;
903  h00[65] = 12 * x2 * y2;
904  h01[65] = 8 * x3 * y;
905  h11[65] = 2 * x4;
906  XYZ[64] = y * z * z4; // Z5Y
907  gr1[64] = z * z4;
908  gr2[64] = 5 * y * z4;
909  h12[64] = 5 * z4;
910  h22[64] = 20 * y * z3;
911  XYZ[63] = x * z * z4; // Z5X
912  gr0[63] = z * z4;
913  gr2[63] = 5 * x * z4;
914  h02[63] = 5 * z4;
915  h22[63] = 20 * x * z3;
916  XYZ[62] = y * y4 * z; // Y5Z
917  gr1[62] = 5 * y4 * z;
918  gr2[62] = y * y4;
919  h11[62] = 20 * y3 * z;
920  h12[62] = 5 * y4;
921  XYZ[61] = x * y * y4; // Y5X
922  gr0[61] = y * y4;
923  gr1[61] = 5 * x * y4;
924  h01[61] = 5 * y4;
925  h11[61] = 20 * x * y3;
926  XYZ[60] = x * x4 * z; // X5Z
927  gr0[60] = 5 * x4 * z;
928  gr2[60] = x * x4;
929  h00[60] = 20 * x3 * z;
930  h02[60] = 5 * x4;
931  XYZ[59] = x * x4 * y; // X5Y
932  gr0[59] = 5 * x4 * y;
933  gr1[59] = x * x4;
934  h00[59] = 20 * x3 * y;
935  h01[59] = 5 * x4;
936  XYZ[58] = z * z5; // Z6
937  gr2[58] = 6 * z * z4;
938  h22[58] = 30 * z4;
939  XYZ[57] = y * y5; // Y6
940  gr1[57] = 6 * y * y4;
941  h11[57] = 30 * y4;
942  XYZ[56] = x * x5; // X6
943  gr0[56] = 6 * x * x4;
944  h00[56] = 30 * x4;
945  case 5:
946  XYZ[55] = x * y2 * z2; // YYZZX
947  gr0[55] = y2 * z2;
948  gr1[55] = 2 * x * y * z2;
949  gr2[55] = 2 * x * y2 * z;
950  h01[55] = 2 * y * z2;
951  h02[55] = 2 * y2 * z;
952  h11[55] = 2 * x * z2;
953  h12[55] = 4 * x * y * z;
954  h22[55] = 2 * x * y2;
955  XYZ[54] = x2 * y * z2; // XXZZY
956  gr0[54] = 2 * x * y * z2;
957  gr1[54] = x2 * z2;
958  gr2[54] = 2 * x2 * y * z;
959  h00[54] = 2 * y * z2;
960  h01[54] = 2 * x * z2;
961  h02[54] = 4 * x * y * z;
962  h12[54] = 2 * x2 * z;
963  h22[54] = 2 * x2 * y;
964  XYZ[53] = x2 * y2 * z; // XXYYZ
965  gr0[53] = 2 * x * y2 * z;
966  gr1[53] = 2 * x2 * y * z;
967  gr2[53] = x2 * y2;
968  h00[53] = 2 * y2 * z;
969  h01[53] = 4 * x * y * z;
970  h02[53] = 2 * x * y2;
971  h11[53] = 2 * x2 * z;
972  h12[53] = 2 * x2 * y;
973  XYZ[52] = x * y * z3; // ZZZXY
974  gr0[52] = y * z3;
975  gr1[52] = x * z3;
976  gr2[52] = 3 * x * y * z2;
977  h01[52] = z3;
978  h02[52] = 3 * y * z2;
979  h12[52] = 3 * x * z2;
980  h22[52] = 6 * x * y * z;
981  XYZ[51] = x * y3 * z; // YYYXZ
982  gr0[51] = y3 * z;
983  gr1[51] = 3 * x * y2 * z;
984  gr2[51] = x * y3;
985  h01[51] = 3 * y2 * z;
986  h02[51] = y3;
987  h11[51] = 6 * x * y * z;
988  h12[51] = 3 * x * y2;
989  XYZ[50] = x3 * y * z; // XXXYZ
990  gr0[50] = 3 * x2 * y * z;
991  gr1[50] = x3 * z;
992  gr2[50] = x3 * y;
993  h00[50] = 6 * x * y * z;
994  h01[50] = 3 * x2 * z;
995  h02[50] = 3 * x2 * y;
996  h12[50] = x3;
997  XYZ[49] = y2 * z3; // ZZZYY
998  gr1[49] = 2 * y * z3;
999  gr2[49] = 3 * y2 * z2;
1000  h11[49] = 2 * z3;
1001  h12[49] = 6 * y * z2;
1002  h22[49] = 6 * y2 * z;
1003  XYZ[48] = x2 * z3; // ZZZXX
1004  gr0[48] = 2 * x * z3;
1005  gr2[48] = 3 * x2 * z2;
1006  h00[48] = 2 * z3;
1007  h02[48] = 6 * x * z2;
1008  h22[48] = 6 * x2 * z;
1009  XYZ[47] = y3 * z2; // YYYZZ
1010  gr1[47] = 3 * y2 * z2;
1011  gr2[47] = 2 * y3 * z;
1012  h11[47] = 6 * y * z2;
1013  h12[47] = 6 * y2 * z;
1014  h22[47] = 2 * y3;
1015  XYZ[46] = x2 * y3; // YYYXX
1016  gr0[46] = 2 * x * y3;
1017  gr1[46] = 3 * x2 * y2;
1018  h00[46] = 2 * y3;
1019  h01[46] = 6 * x * y2;
1020  h11[46] = 6 * x2 * y;
1021  XYZ[45] = x3 * z2; // XXXZZ
1022  gr0[45] = 3 * x2 * z2;
1023  gr2[45] = 2 * x3 * z;
1024  h00[45] = 6 * x * z2;
1025  h02[45] = 6 * x2 * z;
1026  h22[45] = 2 * x3;
1027  XYZ[44] = x3 * y2; // XXXYY
1028  gr0[44] = 3 * x2 * y2;
1029  gr1[44] = 2 * x3 * y;
1030  h00[44] = 6 * x * y2;
1031  h01[44] = 6 * x2 * y;
1032  h11[44] = 2 * x3;
1033  XYZ[43] = y * z4; // ZZZZY
1034  gr1[43] = z4;
1035  gr2[43] = 4 * y * z3;
1036  h12[43] = 4 * z3;
1037  h22[43] = 12 * y * z2;
1038  XYZ[42] = x * z4; // ZZZZX
1039  gr0[42] = z4;
1040  gr2[42] = 4 * x * z3;
1041  h02[42] = 4 * z3;
1042  h22[42] = 12 * x * z2;
1043  XYZ[41] = y4 * z; // YYYYZ
1044  gr1[41] = 4 * y3 * z;
1045  gr2[41] = y4;
1046  h11[41] = 12 * y2 * z;
1047  h12[41] = 4 * y3;
1048  XYZ[40] = x * y4; // YYYYX
1049  gr0[40] = y4;
1050  gr1[40] = 4 * x * y3;
1051  h01[40] = 4 * y3;
1052  h11[40] = 12 * x * y2;
1053  XYZ[39] = x4 * z; // XXXXZ
1054  gr0[39] = 4 * x3 * z;
1055  gr2[39] = x4;
1056  h00[39] = 12 * x2 * z;
1057  h02[39] = 4 * x3;
1058  XYZ[38] = x4 * y; // XXXXY
1059  gr0[38] = 4 * x3 * y;
1060  gr1[38] = x4;
1061  h00[38] = 12 * x2 * y;
1062  h01[38] = 4 * x3;
1063  XYZ[37] = z * z4; // ZZZZZ
1064  gr2[37] = 5 * z4;
1065  h22[37] = 20 * z3;
1066  XYZ[36] = y * y4; // YYYYY
1067  gr1[36] = 5 * y4;
1068  h11[36] = 20 * y3;
1069  XYZ[35] = x * x4; // XXXXX
1070  gr0[35] = 5 * x4;
1071  h00[35] = 20 * x3;
1072  case 4:
1073  XYZ[34] = x * y * z2; // ZZXY
1074  gr0[34] = y * z2;
1075  gr1[34] = x * z2;
1076  gr2[34] = 2 * x * y * z;
1077  h01[34] = z2;
1078  h02[34] = 2 * y * z;
1079  h12[34] = 2 * x * z;
1080  h22[34] = 2 * x * y;
1081  XYZ[33] = x * y2 * z; // YYXZ
1082  gr0[33] = y2 * z;
1083  gr1[33] = 2 * x * y * z;
1084  gr2[33] = x * y2;
1085  h01[33] = 2 * y * z;
1086  h02[33] = y2;
1087  h11[33] = 2 * x * z;
1088  h12[33] = 2 * x * y;
1089  XYZ[32] = x2 * y * z; // XXYZ
1090  gr0[32] = 2 * x * y * z;
1091  gr1[32] = x2 * z;
1092  gr2[32] = x2 * y;
1093  h00[32] = 2 * y * z;
1094  h01[32] = 2 * x * z;
1095  h02[32] = 2 * x * y;
1096  h12[32] = x2;
1097  XYZ[31] = y2 * z2; // YYZZ
1098  gr1[31] = 2 * y * z2;
1099  gr2[31] = 2 * y2 * z;
1100  h11[31] = 2 * z2;
1101  h12[31] = 4 * y * z;
1102  h22[31] = 2 * y2;
1103  XYZ[30] = x2 * z2; // XXZZ
1104  gr0[30] = 2 * x * z2;
1105  gr2[30] = 2 * x2 * z;
1106  h00[30] = 2 * z2;
1107  h02[30] = 4 * x * z;
1108  h22[30] = 2 * x2;
1109  XYZ[29] = x2 * y2; // XXYY
1110  gr0[29] = 2 * x * y2;
1111  gr1[29] = 2 * x2 * y;
1112  h00[29] = 2 * y2;
1113  h01[29] = 4 * x * y;
1114  h11[29] = 2 * x2;
1115  XYZ[28] = y * z3; // ZZZY
1116  gr1[28] = z3;
1117  gr2[28] = 3 * y * z2;
1118  h12[28] = 3 * z2;
1119  h22[28] = 6 * y * z;
1120  XYZ[27] = x * z3; // ZZZX
1121  gr0[27] = z3;
1122  gr2[27] = 3 * x * z2;
1123  h02[27] = 3 * z2;
1124  h22[27] = 6 * x * z;
1125  XYZ[26] = y3 * z; // YYYZ
1126  gr1[26] = 3 * y2 * z;
1127  gr2[26] = y3;
1128  h11[26] = 6 * y * z;
1129  h12[26] = 3 * y2;
1130  XYZ[25] = x * y3; // YYYX
1131  gr0[25] = y3;
1132  gr1[25] = 3 * x * y2;
1133  h01[25] = 3 * y2;
1134  h11[25] = 6 * x * y;
1135  XYZ[24] = x3 * z; // XXXZ
1136  gr0[24] = 3 * x2 * z;
1137  gr2[24] = x3;
1138  h00[24] = 6 * x * z;
1139  h02[24] = 3 * x2;
1140  XYZ[23] = x3 * y; // XXXY
1141  gr0[23] = 3 * x2 * y;
1142  gr1[23] = x3;
1143  h00[23] = 6 * x * y;
1144  h01[23] = 3 * x2;
1145  XYZ[22] = z4; // ZZZZ
1146  gr2[22] = 4 * z3;
1147  h22[22] = 12 * z2;
1148  XYZ[21] = y4; // YYYY
1149  gr1[21] = 4 * y3;
1150  h11[21] = 12 * y2;
1151  XYZ[20] = x4; // XXXX
1152  gr0[20] = 4 * x3;
1153  h00[20] = 12 * x2;
1154  case 3:
1155  XYZ[19] = x * y * z; // XYZ
1156  gr0[19] = y * z;
1157  gr1[19] = x * z;
1158  gr2[19] = x * y;
1159  h01[19] = z;
1160  h02[19] = y;
1161  h12[19] = x;
1162  XYZ[18] = y * z2; // ZZY
1163  gr1[18] = z2;
1164  gr2[18] = 2 * y * z;
1165  h12[18] = 2 * z;
1166  h22[18] = 2 * y;
1167  XYZ[17] = x * z2; // ZZX
1168  gr0[17] = z2;
1169  gr2[17] = 2 * x * z;
1170  h02[17] = 2 * z;
1171  h22[17] = 2 * x;
1172  XYZ[16] = y2 * z; // YYZ
1173  gr1[16] = 2 * y * z;
1174  gr2[16] = y2;
1175  h11[16] = 2 * z;
1176  h12[16] = 2 * y;
1177  XYZ[15] = x * y2; // YYX
1178  gr0[15] = y2;
1179  gr1[15] = 2 * x * y;
1180  h01[15] = 2 * y;
1181  h11[15] = 2 * x;
1182  XYZ[14] = x2 * z; // XXZ
1183  gr0[14] = 2 * x * z;
1184  gr2[14] = x2;
1185  h00[14] = 2 * z;
1186  h02[14] = 2 * x;
1187  XYZ[13] = x2 * y; // XXY
1188  gr0[13] = 2 * x * y;
1189  gr1[13] = x2;
1190  h00[13] = 2 * y;
1191  h01[13] = 2 * x;
1192  XYZ[12] = z3; // ZZZ
1193  gr2[12] = 3 * z2;
1194  h22[12] = 6 * z;
1195  XYZ[11] = y3; // YYY
1196  gr1[11] = 3 * y2;
1197  h11[11] = 6 * y;
1198  XYZ[10] = x3; // XXX
1199  gr0[10] = 3 * x2;
1200  h00[10] = 6 * x;
1201  case 2:
1202  XYZ[9] = y * z; // YZ
1203  gr1[9] = z;
1204  gr2[9] = y;
1205  h12[9] = 1;
1206  XYZ[8] = x * z; // XZ
1207  gr0[8] = z;
1208  gr2[8] = x;
1209  h02[8] = 1;
1210  XYZ[7] = x * y; // XY
1211  gr0[7] = y;
1212  gr1[7] = x;
1213  h01[7] = 1;
1214  XYZ[6] = z2; // ZZ
1215  gr2[6] = 2 * z;
1216  h22[6] = 2;
1217  XYZ[5] = y2; // YY
1218  gr1[5] = 2 * y;
1219  h11[5] = 2;
1220  XYZ[4] = x2; // XX
1221  gr0[4] = 2 * x;
1222  h00[4] = 2;
1223  case 1:
1224  XYZ[3] = z; // Z
1225  gr2[3] = 1;
1226  XYZ[2] = y; // Y
1227  gr1[2] = 1;
1228  XYZ[1] = x; // X
1229  gr0[1] = 1;
1230  case 0:
1231  XYZ[0] = 1; // S
1232  }
1233 
1234  const size_t ntot = cXYZ.size();
1235  for (size_t i = 0; i < ntot; ++i)
1236  {
1237  XYZ[i] *= norm_factor_[i];
1238  gr0[i] *= norm_factor_[i];
1239  gr1[i] *= norm_factor_[i];
1240  gr2[i] *= norm_factor_[i];
1241  h00[i] *= norm_factor_[i];
1242  h01[i] *= norm_factor_[i];
1243  h02[i] *= norm_factor_[i];
1244  h11[i] *= norm_factor_[i];
1245  h12[i] *= norm_factor_[i];
1246  h22[i] *= norm_factor_[i];
1247  }
1248 }
qmcplusplus::SoaCartesianTensor::norm_factor_
OffloadVector & norm_factor_
norm_factor reference
Definition: SoaCartesianTensor.h:55
qmcplusplus::SoaCartesianTensor::Lmax
int Lmax
maximum angular momentum
Definition: SoaCartesianTensor.h:51
BLAS::czero
constexpr std::complex< float > czero
Definition: BLAS.hpp:51
qmcplusplus::VectorSoaContainer::size
size_type size() const
return the physical size
Definition: VectorSoaContainer.h:204
qmcplusplus::SoaCartesianTensor::cXYZ
VectorSoaContainer< T, 20 > cXYZ
composite V,Gx,Gy,Gz,[L | H00, H01, H02, H11, H12, H12]
Definition: SoaCartesianTensor.h:58

◆ evaluateVGHGH()

void evaluateVGHGH ( T  x,
T  y,
T  z 
)

Definition at line 1252 of file SoaCartesianTensor.h.

References BLAS::czero.

1253 {
1254  constexpr T czero(0);
1255  cXYZ = czero;
1256 
1257  const T x2 = x * x, y2 = y * y, z2 = z * z;
1258  const T x3 = x2 * x, y3 = y2 * y, z3 = z2 * z;
1259  const T x4 = x3 * x, y4 = y3 * y, z4 = z3 * z;
1260  const T x5 = x4 * x, y5 = y4 * y, z5 = z4 * z;
1261 
1262  T* restrict XYZ = cXYZ.data(0);
1263  T* restrict gr0 = cXYZ.data(1);
1264  T* restrict gr1 = cXYZ.data(2);
1265  T* restrict gr2 = cXYZ.data(3);
1266  T* restrict h00 = cXYZ.data(4);
1267  T* restrict h01 = cXYZ.data(5);
1268  T* restrict h02 = cXYZ.data(6);
1269  T* restrict h11 = cXYZ.data(7);
1270  T* restrict h12 = cXYZ.data(8);
1271  T* restrict h22 = cXYZ.data(9);
1272  T* restrict gh000 = cXYZ.data(10);
1273  T* restrict gh001 = cXYZ.data(11);
1274  T* restrict gh002 = cXYZ.data(12);
1275  T* restrict gh011 = cXYZ.data(13);
1276  T* restrict gh012 = cXYZ.data(14);
1277  T* restrict gh022 = cXYZ.data(15);
1278  T* restrict gh111 = cXYZ.data(16);
1279  T* restrict gh112 = cXYZ.data(17);
1280  T* restrict gh122 = cXYZ.data(18);
1281  T* restrict gh222 = cXYZ.data(19);
1282 
1283  switch (Lmax)
1284  {
1285  case 6:
1286  XYZ[83] = x2 * y2 * z2; // X2Y2Z2
1287  gr0[83] = 2 * x * y2 * z2;
1288  gr1[83] = 2 * x2 * y * z2;
1289  gr2[83] = 2 * x2 * y2 * z;
1290  h00[83] = 2 * y2 * z2;
1291  h01[83] = 4 * x * y * z2;
1292  h02[83] = 4 * x * y2 * z;
1293  h11[83] = 2 * x2 * z2;
1294  h12[83] = 4 * x2 * y * z;
1295  h22[83] = 2 * x2 * y2;
1296  gh001[83] = 4 * y * z2;
1297  gh002[83] = 4 * y2 * z;
1298  gh011[83] = 4 * x * z2;
1299  gh012[83] = 8 * x * y * z;
1300  gh022[83] = 4 * x * y2;
1301  gh112[83] = 4 * x2 * z;
1302  gh122[83] = 4 * x2 * y;
1303  XYZ[82] = x * y2 * z3; // Z3Y2X
1304  gr0[82] = y2 * z3;
1305  gr1[82] = 2 * x * y * z3;
1306  gr2[82] = 3 * x * y2 * z2;
1307  h01[82] = 2 * y * z3;
1308  h02[82] = 3 * y2 * z2;
1309  h11[82] = 2 * x * z3;
1310  h12[82] = 6 * x * y * z2;
1311  h22[82] = 6 * x * y2 * z;
1312  gh011[82] = 2 * z3;
1313  gh012[82] = 6 * y * z2;
1314  gh022[82] = 6 * y2 * z;
1315  gh112[82] = 6 * x * z2;
1316  gh122[82] = 12 * x * y * z;
1317  gh222[82] = 6 * x * y2;
1318  XYZ[81] = x2 * y * z3; // Z3X2Y
1319  gr0[81] = 2 * x * y * z3;
1320  gr1[81] = x2 * z3;
1321  gr2[81] = 3 * x2 * y * z2;
1322  h00[81] = 2 * y * z3;
1323  h01[81] = 2 * x * z3;
1324  h02[81] = 6 * x * y * z2;
1325  h12[81] = 3 * x2 * z2;
1326  h22[81] = 6 * x2 * y * z;
1327  gh001[81] = 2 * z3;
1328  gh002[81] = 6 * y * z2;
1329  gh012[81] = 6 * x * z2;
1330  gh022[81] = 12 * x * y * z;
1331  gh122[81] = 6 * x2 * z;
1332  gh222[81] = 6 * x2 * y;
1333  XYZ[80] = x * y3 * z2; // Y3Z2X
1334  gr0[80] = y3 * z2;
1335  gr1[80] = 3 * x * y2 * z2;
1336  gr2[80] = 2 * x * y3 * z;
1337  h01[80] = 3 * y2 * z2;
1338  h02[80] = 2 * y3 * z;
1339  h11[80] = 6 * x * y * z2;
1340  h12[80] = 6 * x * y2 * z;
1341  h22[80] = 2 * x * y3;
1342  gh011[80] = 6 * y * z2;
1343  gh012[80] = 6 * y2 * z;
1344  gh022[80] = 2 * y3;
1345  gh111[80] = 6 * x * z2;
1346  gh112[80] = 12 * x * y * z;
1347  gh122[80] = 6 * x * y2;
1348  XYZ[79] = x2 * y3 * z; // Y3X2Z
1349  gr0[79] = 2 * x * y3 * z;
1350  gr1[79] = 3 * x2 * y2 * z;
1351  gr2[79] = x2 * y3;
1352  h00[79] = 2 * y3 * z;
1353  h01[79] = 6 * x * y2 * z;
1354  h02[79] = 2 * x * y3;
1355  h11[79] = 6 * x2 * y * z;
1356  h12[79] = 3 * x2 * y2;
1357  gh001[79] = 6 * y2 * z;
1358  gh002[79] = 2 * y3;
1359  gh011[79] = 12 * x * y * z;
1360  gh012[79] = 6 * x * y2;
1361  gh111[79] = 6 * x2 * z;
1362  gh112[79] = 6 * x2 * y;
1363  XYZ[78] = x3 * y * z2; // X3Z2Y
1364  gr0[78] = 3 * x2 * y * z2;
1365  gr1[78] = x3 * z2;
1366  gr2[78] = 2 * x3 * y * z;
1367  h00[78] = 6 * x * y * z2;
1368  h01[78] = 3 * x2 * z2;
1369  h02[78] = 6 * x2 * y * z;
1370  h12[78] = 2 * x3 * z;
1371  h22[78] = 2 * x3 * y;
1372  gh000[78] = 6 * y * z2;
1373  gh001[78] = 6 * x * z2;
1374  gh002[78] = 12 * x * y * z;
1375  gh012[78] = 6 * x2 * z;
1376  gh022[78] = 6 * x2 * y;
1377  gh122[78] = 2 * x3;
1378  XYZ[77] = x3 * y2 * z; // X3Y2Z
1379  gr0[77] = 3 * x2 * y2 * z;
1380  gr1[77] = 2 * x3 * y * z;
1381  gr2[77] = x3 * y2;
1382  h00[77] = 6 * x * y2 * z;
1383  h01[77] = 6 * x2 * y * z;
1384  h02[77] = 3 * x2 * y2;
1385  h11[77] = 2 * x3 * z;
1386  h12[77] = 2 * x3 * y;
1387  gh000[77] = 6 * y2 * z;
1388  gh001[77] = 12 * x * y * z;
1389  gh002[77] = 6 * x * y2;
1390  gh011[77] = 6 * x2 * z;
1391  gh012[77] = 6 * x2 * y;
1392  gh112[77] = 2 * x3;
1393  XYZ[76] = y3 * z3; // Y3Z3
1394  gr1[76] = 3 * y2 * z3;
1395  gr2[76] = 3 * y3 * z2;
1396  h11[76] = 6 * y * z3;
1397  h12[76] = 9 * y2 * z2;
1398  h22[76] = 6 * y3 * z;
1399  gh111[76] = 6 * z3;
1400  gh112[76] = 18 * y * z2;
1401  gh122[76] = 18 * y2 * z;
1402  gh222[76] = 6 * y3;
1403  XYZ[75] = x3 * z3; // X3Z3
1404  gr0[75] = 3 * x2 * z3;
1405  gr2[75] = 3 * x3 * z2;
1406  h00[75] = 6 * x * z3;
1407  h02[75] = 9 * x2 * z2;
1408  h22[75] = 6 * x3 * z;
1409  gh000[75] = 6 * z3;
1410  gh002[75] = 18 * x * z2;
1411  gh022[75] = 18 * x2 * z;
1412  gh222[75] = 6 * x3;
1413  XYZ[74] = x3 * y3; // X3Y3
1414  gr0[74] = 3 * x2 * y3;
1415  gr1[74] = 3 * x3 * y2;
1416  h00[74] = 6 * x * y3;
1417  h01[74] = 9 * x2 * y2;
1418  h11[74] = 6 * x3 * y;
1419  gh000[74] = 6 * y3;
1420  gh001[74] = 18 * x * y2;
1421  gh011[74] = 18 * x2 * y;
1422  gh111[74] = 6 * x3;
1423  XYZ[73] = x * y * z4; // Z4XY
1424  gr0[73] = y * z4;
1425  gr1[73] = x * z4;
1426  gr2[73] = 4 * x * y * z3;
1427  h01[73] = z4;
1428  h02[73] = 4 * y * z3;
1429  h12[73] = 4 * x * z3;
1430  h22[73] = 12 * x * y * z2;
1431  gh012[73] = 4 * z3;
1432  gh022[73] = 12 * y * z2;
1433  gh122[73] = 12 * x * z2;
1434  gh222[73] = 24 * x * y * z;
1435  XYZ[72] = x * y4 * z; // Y4XZ
1436  gr0[72] = y4 * z;
1437  gr1[72] = 4 * x * y3 * z;
1438  gr2[72] = x * y4;
1439  h01[72] = 4 * y3 * z;
1440  h02[72] = y4;
1441  h11[72] = 12 * x * y2 * z;
1442  h12[72] = 4 * x * y3;
1443  gh011[72] = 12 * y2 * z;
1444  gh012[72] = 4 * y3;
1445  gh111[72] = 24 * x * y * z;
1446  gh112[72] = 12 * x * y2;
1447  XYZ[71] = x4 * y * z; // X4YZ
1448  gr0[71] = 4 * x3 * y * z;
1449  gr1[71] = x4 * z;
1450  gr2[71] = x4 * y;
1451  h00[71] = 12 * x2 * y * z;
1452  h01[71] = 4 * x3 * z;
1453  h02[71] = 4 * x3 * y;
1454  h12[71] = x4;
1455  gh000[71] = 24 * x * y * z;
1456  gh001[71] = 12 * x2 * z;
1457  gh002[71] = 12 * x2 * y;
1458  gh012[71] = 4 * x3;
1459  XYZ[70] = y2 * z4; // Z4Y2
1460  gr1[70] = 2 * y * z4;
1461  gr2[70] = 4 * y2 * z3;
1462  h11[70] = 2 * z4;
1463  h12[70] = 8 * y * z3;
1464  h22[70] = 12 * y2 * z2;
1465  gh112[70] = 8 * z3;
1466  gh122[70] = 24 * y * z2;
1467  gh222[70] = 24 * y2 * z;
1468  XYZ[69] = x2 * z4; // Z4X2
1469  gr0[69] = 2 * x * z4;
1470  gr2[69] = 4 * x2 * z3;
1471  h00[69] = 2 * z4;
1472  h02[69] = 8 * x * z3;
1473  h22[69] = 12 * x2 * z2;
1474  gh002[69] = 8 * z3;
1475  gh022[69] = 24 * x * z2;
1476  gh222[69] = 24 * x2 * z;
1477  XYZ[68] = y4 * z2; // Y4Z2
1478  gr1[68] = 4 * y3 * z2;
1479  gr2[68] = 2 * y4 * z;
1480  h11[68] = 12 * y2 * z2;
1481  h12[68] = 8 * y3 * z;
1482  h22[68] = 2 * y4;
1483  gh111[68] = 24 * y * z2;
1484  gh112[68] = 24 * y2 * z;
1485  gh122[68] = 8 * y3;
1486  XYZ[67] = x2 * y4; // Y4X2
1487  gr0[67] = 2 * x * y4;
1488  gr1[67] = 4 * x2 * y3;
1489  h00[67] = 2 * y4;
1490  h01[67] = 8 * x * y3;
1491  h11[67] = 12 * x2 * y2;
1492  gh001[67] = 8 * y3;
1493  gh011[67] = 24 * x * y2;
1494  gh111[67] = 24 * x2 * y;
1495  XYZ[66] = x4 * z2; // X4Z2
1496  gr0[66] = 4 * x3 * z2;
1497  gr2[66] = 2 * x4 * z;
1498  h00[66] = 12 * x2 * z2;
1499  h02[66] = 8 * x3 * z;
1500  h22[66] = 2 * x4;
1501  gh000[66] = 24 * x * z2;
1502  gh002[66] = 24 * x2 * z;
1503  gh022[66] = 8 * x3;
1504  XYZ[65] = x4 * y2; // X4Y2
1505  gr0[65] = 4 * x3 * y2;
1506  gr1[65] = 2 * x4 * y;
1507  h00[65] = 12 * x2 * y2;
1508  h01[65] = 8 * x3 * y;
1509  h11[65] = 2 * x4;
1510  gh000[65] = 24 * x * y2;
1511  gh001[65] = 24 * x2 * y;
1512  gh011[65] = 8 * x3;
1513  XYZ[64] = y * z * z4; // Z5Y
1514  gr1[64] = z * z4;
1515  gr2[64] = 5 * y * z4;
1516  h12[64] = 5 * z4;
1517  h22[64] = 20 * y * z3;
1518  gh122[64] = 20 * z3;
1519  gh222[64] = 60 * y * z2;
1520  XYZ[63] = x * z * z4; // Z5X
1521  gr0[63] = z * z4;
1522  gr2[63] = 5 * x * z4;
1523  h02[63] = 5 * z4;
1524  h22[63] = 20 * x * z3;
1525  gh022[63] = 20 * z3;
1526  gh222[63] = 60 * x * z2;
1527  XYZ[62] = y * y4 * z; // Y5Z
1528  gr1[62] = 5 * y4 * z;
1529  gr2[62] = y * y4;
1530  h11[62] = 20 * y3 * z;
1531  h12[62] = 5 * y4;
1532  gh111[62] = 60 * y2 * z;
1533  gh112[62] = 20 * y3;
1534  XYZ[61] = x * y * y4; // Y5X
1535  gr0[61] = y * y4;
1536  gr1[61] = 5 * x * y4;
1537  h01[61] = 5 * y4;
1538  h11[61] = 20 * x * y3;
1539  gh011[61] = 20 * y3;
1540  gh111[61] = 60 * x * y2;
1541  XYZ[60] = x * x4 * z; // X5Z
1542  gr0[60] = 5 * x4 * z;
1543  gr2[60] = x * x4;
1544  h00[60] = 20 * x3 * z;
1545  h02[60] = 5 * x4;
1546  gh000[60] = 60 * x2 * z;
1547  gh002[60] = 20 * x3;
1548  XYZ[59] = x * x4 * y; // X5Y
1549  gr0[59] = 5 * x4 * y;
1550  gr1[59] = x * x4;
1551  h00[59] = 20 * x3 * y;
1552  h01[59] = 5 * x4;
1553  gh000[59] = 60 * x2 * y;
1554  gh001[59] = 20 * x3;
1555  XYZ[58] = z * z5; // Z6
1556  gr2[58] = 6 * z * z4;
1557  h22[58] = 30 * z4;
1558  gh222[58] = 120 * z3;
1559  XYZ[57] = y * y5; // Y6
1560  gr1[57] = 6 * y * y4;
1561  h11[57] = 30 * y4;
1562  gh111[57] = 120 * y3;
1563  XYZ[56] = x * x5; // X6
1564  gr0[56] = 6 * x * x4;
1565  h00[56] = 30 * x4;
1566  gh000[56] = 120 * x3;
1567  case 5:
1568  XYZ[55] = x * y2 * z2; // YYZZX
1569  gr0[55] = y2 * z2;
1570  gr1[55] = 2 * x * y * z2;
1571  gr2[55] = 2 * x * y2 * z;
1572  h01[55] = 2 * y * z2;
1573  h02[55] = 2 * y2 * z;
1574  h11[55] = 2 * x * z2;
1575  h12[55] = 4 * x * y * z;
1576  h22[55] = 2 * x * y2;
1577  gh011[55] = 2 * z2;
1578  gh012[55] = 4 * y * z;
1579  gh022[55] = 2 * y2;
1580  gh112[55] = 4 * x * z;
1581  gh122[55] = 4 * x * y;
1582  XYZ[54] = x2 * y * z2; // XXZZY
1583  gr0[54] = 2 * x * y * z2;
1584  gr1[54] = x2 * z2;
1585  gr2[54] = 2 * x2 * y * z;
1586  h00[54] = 2 * y * z2;
1587  h01[54] = 2 * x * z2;
1588  h02[54] = 4 * x * y * z;
1589  h12[54] = 2 * x2 * z;
1590  h22[54] = 2 * x2 * y;
1591  gh001[54] = 2 * z2;
1592  gh002[54] = 4 * y * z;
1593  gh012[54] = 4 * x * z;
1594  gh022[54] = 4 * x * y;
1595  gh122[54] = 2 * x2;
1596  XYZ[53] = x2 * y2 * z; // XXYYZ
1597  gr0[53] = 2 * x * y2 * z;
1598  gr1[53] = 2 * x2 * y * z;
1599  gr2[53] = x2 * y2;
1600  h00[53] = 2 * y2 * z;
1601  h01[53] = 4 * x * y * z;
1602  h02[53] = 2 * x * y2;
1603  h11[53] = 2 * x2 * z;
1604  h12[53] = 2 * x2 * y;
1605  gh001[53] = 4 * y * z;
1606  gh002[53] = 2 * y2;
1607  gh011[53] = 4 * x * z;
1608  gh012[53] = 4 * x * y;
1609  gh112[53] = 2 * x2;
1610  XYZ[52] = x * y * z3; // ZZZXY
1611  gr0[52] = y * z3;
1612  gr1[52] = x * z3;
1613  gr2[52] = 3 * x * y * z2;
1614  h01[52] = z3;
1615  h02[52] = 3 * y * z2;
1616  h12[52] = 3 * x * z2;
1617  h22[52] = 6 * x * y * z;
1618  gh012[52] = 3 * z2;
1619  gh022[52] = 6 * y * z;
1620  gh122[52] = 6 * x * z;
1621  gh222[52] = 6 * x * y;
1622  XYZ[51] = x * y3 * z; // YYYXZ
1623  gr0[51] = y3 * z;
1624  gr1[51] = 3 * x * y2 * z;
1625  gr2[51] = x * y3;
1626  h01[51] = 3 * y2 * z;
1627  h02[51] = y3;
1628  h11[51] = 6 * x * y * z;
1629  h12[51] = 3 * x * y2;
1630  gh011[51] = 6 * y * z;
1631  gh012[51] = 3 * y2;
1632  gh111[51] = 6 * x * z;
1633  gh112[51] = 6 * x * y;
1634  XYZ[50] = x3 * y * z; // XXXYZ
1635  gr0[50] = 3 * x2 * y * z;
1636  gr1[50] = x3 * z;
1637  gr2[50] = x3 * y;
1638  h00[50] = 6 * x * y * z;
1639  h01[50] = 3 * x2 * z;
1640  h02[50] = 3 * x2 * y;
1641  h12[50] = x3;
1642  gh000[50] = 6 * y * z;
1643  gh001[50] = 6 * x * z;
1644  gh002[50] = 6 * x * y;
1645  gh012[50] = 3 * x2;
1646  XYZ[49] = y2 * z3; // ZZZYY
1647  gr1[49] = 2 * y * z3;
1648  gr2[49] = 3 * y2 * z2;
1649  h11[49] = 2 * z3;
1650  h12[49] = 6 * y * z2;
1651  h22[49] = 6 * y2 * z;
1652  gh112[49] = 6 * z2;
1653  gh122[49] = 12 * y * z;
1654  gh222[49] = 6 * y2;
1655  XYZ[48] = x2 * z3; // ZZZXX
1656  gr0[48] = 2 * x * z3;
1657  gr2[48] = 3 * x2 * z2;
1658  h00[48] = 2 * z3;
1659  h02[48] = 6 * x * z2;
1660  h22[48] = 6 * x2 * z;
1661  gh002[48] = 6 * z2;
1662  gh022[48] = 12 * x * z;
1663  gh222[48] = 6 * x2;
1664  XYZ[47] = y3 * z2; // YYYZZ
1665  gr1[47] = 3 * y2 * z2;
1666  gr2[47] = 2 * y3 * z;
1667  h11[47] = 6 * y * z2;
1668  h12[47] = 6 * y2 * z;
1669  h22[47] = 2 * y3;
1670  gh111[47] = 6 * z2;
1671  gh112[47] = 12 * y * z;
1672  gh122[47] = 6 * y2;
1673  XYZ[46] = x2 * y3; // YYYXX
1674  gr0[46] = 2 * x * y3;
1675  gr1[46] = 3 * x2 * y2;
1676  h00[46] = 2 * y3;
1677  h01[46] = 6 * x * y2;
1678  h11[46] = 6 * x2 * y;
1679  gh001[46] = 6 * y2;
1680  gh011[46] = 12 * x * y;
1681  gh111[46] = 6 * x2;
1682  XYZ[45] = x3 * z2; // XXXZZ
1683  gr0[45] = 3 * x2 * z2;
1684  gr2[45] = 2 * x3 * z;
1685  h00[45] = 6 * x * z2;
1686  h02[45] = 6 * x2 * z;
1687  h22[45] = 2 * x3;
1688  gh000[45] = 6 * z2;
1689  gh002[45] = 12 * x * z;
1690  gh022[45] = 6 * x2;
1691  XYZ[44] = x3 * y2; // XXXYY
1692  gr0[44] = 3 * x2 * y2;
1693  gr1[44] = 2 * x3 * y;
1694  h00[44] = 6 * x * y2;
1695  h01[44] = 6 * x2 * y;
1696  h11[44] = 2 * x3;
1697  gh000[44] = 6 * y2;
1698  gh001[44] = 12 * x * y;
1699  gh011[44] = 6 * x2;
1700  XYZ[43] = y * z4; // ZZZZY
1701  gr1[43] = z4;
1702  gr2[43] = 4 * y * z3;
1703  h12[43] = 4 * z3;
1704  h22[43] = 12 * y * z2;
1705  gh122[43] = 12 * z2;
1706  gh222[43] = 24 * y * z;
1707  XYZ[42] = x * z4; // ZZZZX
1708  gr0[42] = z4;
1709  gr2[42] = 4 * x * z3;
1710  h02[42] = 4 * z3;
1711  h22[42] = 12 * x * z2;
1712  gh022[42] = 12 * z2;
1713  gh222[42] = 24 * x * z;
1714  XYZ[41] = y4 * z; // YYYYZ
1715  gr1[41] = 4 * y3 * z;
1716  gr2[41] = y4;
1717  h11[41] = 12 * y2 * z;
1718  h12[41] = 4 * y3;
1719  gh111[41] = 24 * y * z;
1720  gh112[41] = 12 * y2;
1721  XYZ[40] = x * y4; // YYYYX
1722  gr0[40] = y4;
1723  gr1[40] = 4 * x * y3;
1724  h01[40] = 4 * y3;
1725  h11[40] = 12 * x * y2;
1726  gh011[40] = 12 * y2;
1727  gh111[40] = 24 * x * y;
1728  XYZ[39] = x4 * z; // XXXXZ
1729  gr0[39] = 4 * x3 * z;
1730  gr2[39] = x4;
1731  h00[39] = 12 * x2 * z;
1732  h02[39] = 4 * x3;
1733  gh000[39] = 24 * x * z;
1734  gh002[39] = 12 * x2;
1735  XYZ[38] = x4 * y; // XXXXY
1736  gr0[38] = 4 * x3 * y;
1737  gr1[38] = x4;
1738  h00[38] = 12 * x2 * y;
1739  h01[38] = 4 * x3;
1740  gh000[38] = 24 * x * y;
1741  gh001[38] = 12 * x2;
1742  XYZ[37] = z * z4; // ZZZZZ
1743  gr2[37] = 5 * z4;
1744  h22[37] = 20 * z3;
1745  gh222[37] = 60 * z2;
1746  XYZ[36] = y * y4; // YYYYY
1747  gr1[36] = 5 * y4;
1748  h11[36] = 20 * y3;
1749  gh111[36] = 60 * y2;
1750  XYZ[35] = x * x4; // XXXXX
1751  gr0[35] = 5 * x4;
1752  h00[35] = 20 * x3;
1753  gh000[35] = 60 * x2;
1754  case 4:
1755  XYZ[34] = x * y * z2; // ZZXY
1756  gr0[34] = y * z2;
1757  gr1[34] = x * z2;
1758  gr2[34] = 2 * x * y * z;
1759  h01[34] = z2;
1760  h02[34] = 2 * y * z;
1761  h12[34] = 2 * x * z;
1762  h22[34] = 2 * x * y;
1763  gh012[34] = 2 * z;
1764  gh022[34] = 2 * y;
1765  gh122[34] = 2 * x;
1766  XYZ[33] = x * y2 * z; // YYXZ
1767  gr0[33] = y2 * z;
1768  gr1[33] = 2 * x * y * z;
1769  gr2[33] = x * y2;
1770  h01[33] = 2 * y * z;
1771  h02[33] = y2;
1772  h11[33] = 2 * x * z;
1773  h12[33] = 2 * x * y;
1774  gh011[33] = 2 * z;
1775  gh012[33] = 2 * y;
1776  gh112[33] = 2 * x;
1777  XYZ[32] = x2 * y * z; // XXYZ
1778  gr0[32] = 2 * x * y * z;
1779  gr1[32] = x2 * z;
1780  gr2[32] = x2 * y;
1781  h00[32] = 2 * y * z;
1782  h01[32] = 2 * x * z;
1783  h02[32] = 2 * x * y;
1784  h12[32] = x2;
1785  gh001[32] = 2 * z;
1786  gh002[32] = 2 * y;
1787  gh012[32] = 2 * x;
1788  XYZ[31] = y2 * z2; // YYZZ
1789  gr1[31] = 2 * y * z2;
1790  gr2[31] = 2 * y2 * z;
1791  h11[31] = 2 * z2;
1792  h12[31] = 4 * y * z;
1793  h22[31] = 2 * y2;
1794  gh112[31] = 4 * z;
1795  gh122[31] = 4 * y;
1796  XYZ[30] = x2 * z2; // XXZZ
1797  gr0[30] = 2 * x * z2;
1798  gr2[30] = 2 * x2 * z;
1799  h00[30] = 2 * z2;
1800  h02[30] = 4 * x * z;
1801  h22[30] = 2 * x2;
1802  gh002[30] = 4 * z;
1803  gh022[30] = 4 * x;
1804  XYZ[29] = x2 * y2; // XXYY
1805  gr0[29] = 2 * x * y2;
1806  gr1[29] = 2 * x2 * y;
1807  h00[29] = 2 * y2;
1808  h01[29] = 4 * x * y;
1809  h11[29] = 2 * x2;
1810  gh001[29] = 4 * y;
1811  gh011[29] = 4 * x;
1812  XYZ[28] = y * z3; // ZZZY
1813  gr1[28] = z3;
1814  gr2[28] = 3 * y * z2;
1815  h12[28] = 3 * z2;
1816  h22[28] = 6 * y * z;
1817  gh122[28] = 6 * z;
1818  gh222[28] = 6 * y;
1819  XYZ[27] = x * z3; // ZZZX
1820  gr0[27] = z3;
1821  gr2[27] = 3 * x * z2;
1822  h02[27] = 3 * z2;
1823  h22[27] = 6 * x * z;
1824  gh022[27] = 6 * z;
1825  gh222[27] = 6 * x;
1826  XYZ[26] = y3 * z; // YYYZ
1827  gr1[26] = 3 * y2 * z;
1828  gr2[26] = y3;
1829  h11[26] = 6 * y * z;
1830  h12[26] = 3 * y2;
1831  gh111[26] = 6 * z;
1832  gh112[26] = 6 * y;
1833  XYZ[25] = x * y3; // YYYX
1834  gr0[25] = y3;
1835  gr1[25] = 3 * x * y2;
1836  h01[25] = 3 * y2;
1837  h11[25] = 6 * x * y;
1838  gh011[25] = 6 * y;
1839  gh111[25] = 6 * x;
1840  XYZ[24] = x3 * z; // XXXZ
1841  gr0[24] = 3 * x2 * z;
1842  gr2[24] = x3;
1843  h00[24] = 6 * x * z;
1844  h02[24] = 3 * x2;
1845  gh000[24] = 6 * z;
1846  gh002[24] = 6 * x;
1847  XYZ[23] = x3 * y; // XXXY
1848  gr0[23] = 3 * x2 * y;
1849  gr1[23] = x3;
1850  h00[23] = 6 * x * y;
1851  h01[23] = 3 * x2;
1852  gh000[23] = 6 * y;
1853  gh001[23] = 6 * x;
1854  XYZ[22] = z4; // ZZZZ
1855  gr2[22] = 4 * z3;
1856  h22[22] = 12 * z2;
1857  gh222[22] = 24 * z;
1858  XYZ[21] = y4; // YYYY
1859  gr1[21] = 4 * y3;
1860  h11[21] = 12 * y2;
1861  gh111[21] = 24 * y;
1862  XYZ[20] = x4; // XXXX
1863  gr0[20] = 4 * x3;
1864  h00[20] = 12 * x2;
1865  gh000[20] = 24 * x;
1866  case 3:
1867  XYZ[19] = x * y * z; // XYZ
1868  gr0[19] = y * z;
1869  gr1[19] = x * z;
1870  gr2[19] = x * y;
1871  h01[19] = z;
1872  h02[19] = y;
1873  h12[19] = x;
1874  gh012[19] = 1;
1875  XYZ[18] = y * z2; // ZZY
1876  gr1[18] = z2;
1877  gr2[18] = 2 * y * z;
1878  h12[18] = 2 * z;
1879  h22[18] = 2 * y;
1880  gh122[18] = 2;
1881  XYZ[17] = x * z2; // ZZX
1882  gr0[17] = z2;
1883  gr2[17] = 2 * x * z;
1884  h02[17] = 2 * z;
1885  h22[17] = 2 * x;
1886  gh022[17] = 2;
1887  XYZ[16] = y2 * z; // YYZ
1888  gr1[16] = 2 * y * z;
1889  gr2[16] = y2;
1890  h11[16] = 2 * z;
1891  h12[16] = 2 * y;
1892  gh112[16] = 2;
1893  XYZ[15] = x * y2; // YYX
1894  gr0[15] = y2;
1895  gr1[15] = 2 * x * y;
1896  h01[15] = 2 * y;
1897  h11[15] = 2 * x;
1898  gh011[15] = 2;
1899  XYZ[14] = x2 * z; // XXZ
1900  gr0[14] = 2 * x * z;
1901  gr2[14] = x2;
1902  h00[14] = 2 * z;
1903  h02[14] = 2 * x;
1904  gh002[14] = 2;
1905  XYZ[13] = x2 * y; // XXY
1906  gr0[13] = 2 * x * y;
1907  gr1[13] = x2;
1908  h00[13] = 2 * y;
1909  h01[13] = 2 * x;
1910  gh001[13] = 2;
1911  XYZ[12] = z3; // ZZZ
1912  gr2[12] = 3 * z2;
1913  h22[12] = 6 * z;
1914  gh222[12] = 6;
1915  XYZ[11] = y3; // YYY
1916  gr1[11] = 3 * y2;
1917  h11[11] = 6 * y;
1918  gh111[11] = 6;
1919  XYZ[10] = x3; // XXX
1920  gr0[10] = 3 * x2;
1921  h00[10] = 6 * x;
1922  gh000[10] = 6;
1923  case 2:
1924  XYZ[9] = y * z; // YZ
1925  gr1[9] = z;
1926  gr2[9] = y;
1927  h12[9] = 1;
1928  XYZ[8] = x * z; // XZ
1929  gr0[8] = z;
1930  gr2[8] = x;
1931  h02[8] = 1;
1932  XYZ[7] = x * y; // XY
1933  gr0[7] = y;
1934  gr1[7] = x;
1935  h01[7] = 1;
1936  XYZ[6] = z2; // ZZ
1937  gr2[6] = 2 * z;
1938  h22[6] = 2;
1939  XYZ[5] = y2; // YY
1940  gr1[5] = 2 * y;
1941  h11[5] = 2;
1942  XYZ[4] = x2; // XX
1943  gr0[4] = 2 * x;
1944  h00[4] = 2;
1945  case 1:
1946  XYZ[3] = z; // Z
1947  gr2[3] = 1;
1948  XYZ[2] = y; // Y
1949  gr1[2] = 1;
1950  XYZ[1] = x; // X
1951  gr0[1] = 1;
1952  case 0:
1953  XYZ[0] = 1; // S
1954  }
1955 
1956  const size_t ntot = cXYZ.size();
1957  for (size_t i = 0; i < ntot; ++i)
1958  {
1959  XYZ[i] *= norm_factor_[i];
1960  gr0[i] *= norm_factor_[i];
1961  gr1[i] *= norm_factor_[i];
1962  gr2[i] *= norm_factor_[i];
1963  h00[i] *= norm_factor_[i];
1964  h01[i] *= norm_factor_[i];
1965  h02[i] *= norm_factor_[i];
1966  h11[i] *= norm_factor_[i];
1967  h12[i] *= norm_factor_[i];
1968  h22[i] *= norm_factor_[i];
1969  gh000[i] *= norm_factor_[i];
1970  gh001[i] *= norm_factor_[i];
1971  gh002[i] *= norm_factor_[i];
1972  gh011[i] *= norm_factor_[i];
1973  gh012[i] *= norm_factor_[i];
1974  gh022[i] *= norm_factor_[i];
1975  gh111[i] *= norm_factor_[i];
1976  gh112[i] *= norm_factor_[i];
1977  gh122[i] *= norm_factor_[i];
1978  gh222[i] *= norm_factor_[i];
1979  }
1980 }
qmcplusplus::SoaCartesianTensor::norm_factor_
OffloadVector & norm_factor_
norm_factor reference
Definition: SoaCartesianTensor.h:55
qmcplusplus::SoaCartesianTensor::Lmax
int Lmax
maximum angular momentum
Definition: SoaCartesianTensor.h:51
BLAS::czero
constexpr std::complex< float > czero
Definition: BLAS.hpp:51
qmcplusplus::VectorSoaContainer::size
size_type size() const
return the physical size
Definition: VectorSoaContainer.h:204
qmcplusplus::SoaCartesianTensor::cXYZ
VectorSoaContainer< T, 20 > cXYZ
composite V,Gx,Gy,Gz,[L | H00, H01, H02, H11, H12, H12]
Definition: SoaCartesianTensor.h:58

◆ evaluateVGL()

void evaluateVGL ( T  x,
T  y,
T  z 
)

makes a table of $ r^l S_l^m $ and their gradients up to Lmax.

Definition at line 254 of file SoaCartesianTensor.h.

References BLAS::czero.

Referenced by qmcplusplus::TEST_CASE().

255 {
256  constexpr T czero(0);
257  cXYZ = czero;
258  evaluateVGL_impl(x, y, z, cXYZ.data(0), cXYZ.data(1), cXYZ.data(2), cXYZ.data(3), cXYZ.data(4), Lmax,
259  norm_factor_.data(), norm_factor_.size());
260 }
qmcplusplus::SoaCartesianTensor::norm_factor_
OffloadVector & norm_factor_
norm_factor reference
Definition: SoaCartesianTensor.h:55
qmcplusplus::SoaCartesianTensor::Lmax
int Lmax
maximum angular momentum
Definition: SoaCartesianTensor.h:51
BLAS::czero
constexpr std::complex< float > czero
Definition: BLAS.hpp:51
qmcplusplus::SoaCartesianTensor::evaluateVGL_impl
static void evaluateVGL_impl(T x, T y, T z, T *restrict XYZ, T *restrict gr0, T *restrict gr1, T *restrict gr2, T *restrict lap, int lmax, const T *normfactor, int n_normfac)
Definition: SoaCartesianTensor.h:370
qmcplusplus::Vector::size
size_type size() const
return the current size
Definition: OhmmsVector.h:162
qmcplusplus::SoaCartesianTensor::cXYZ
VectorSoaContainer< T, 20 > cXYZ
composite V,Gx,Gy,Gz,[L | H00, H01, H02, H11, H12, H12]
Definition: SoaCartesianTensor.h:58

◆ evaluateVGL_impl()

void evaluateVGL_impl ( T  x,
T  y,
T  z,
T *restrict  XYZ,
T *restrict  gr0,
T *restrict  gr1,
T *restrict  gr2,
T *restrict  lap,
int  lmax,
const T *  normfactor,
int  n_normfac 
)
static

Definition at line 370 of file SoaCartesianTensor.h.

Referenced by SoaCartesianTensor< T >::batched_evaluateVGL().

381 {
382  const T x2 = x * x, y2 = y * y, z2 = z * z;
383  const T x3 = x2 * x, y3 = y2 * y, z3 = z2 * z;
384  const T x4 = x3 * x, y4 = y3 * y, z4 = z3 * z;
385  const T x5 = x4 * x, y5 = y4 * y, z5 = z4 * z;
386 
387  switch (lmax)
388  {
389  case 6:
390  XYZ[83] = x2 * y2 * z2; // X2Y2Z2
391  gr0[83] = 2 * x * y2 * z2;
392  gr1[83] = 2 * x2 * y * z2;
393  gr2[83] = 2 * x2 * y2 * z;
394  lap[83] = 2 * x2 * y2 + 2 * x2 * z2 + 2 * y2 * z2;
395  XYZ[82] = x * y2 * z3; // Z3Y2X
396  gr0[82] = y2 * z3;
397  gr1[82] = 2 * x * y * z3;
398  gr2[82] = 3 * x * y2 * z2;
399  lap[82] = 6 * x * y2 * z + 2 * x * z3;
400  XYZ[81] = x2 * y * z3; // Z3X2Y
401  gr0[81] = 2 * x * y * z3;
402  gr1[81] = x2 * z3;
403  gr2[81] = 3 * x2 * y * z2;
404  lap[81] = 6 * x2 * y * z + 2 * y * z3;
405  XYZ[80] = x * y3 * z2; // Y3Z2X
406  gr0[80] = y3 * z2;
407  gr1[80] = 3 * x * y2 * z2;
408  gr2[80] = 2 * x * y3 * z;
409  lap[80] = 6 * x * y * z2 + 2 * x * y3;
410  XYZ[79] = x2 * y3 * z; // Y3X2Z
411  gr0[79] = 2 * x * y3 * z;
412  gr1[79] = 3 * x2 * y2 * z;
413  gr2[79] = x2 * y3;
414  lap[79] = 6 * x2 * y * z + 2 * y3 * z;
415  XYZ[78] = x3 * y * z2; // X3Z2Y
416  gr0[78] = 3 * x2 * y * z2;
417  gr1[78] = x3 * z2;
418  gr2[78] = 2 * x3 * y * z;
419  lap[78] = 6 * x * y * z2 + 2 * x3 * y;
420  XYZ[77] = x3 * y2 * z; // X3Y2Z
421  gr0[77] = 3 * x2 * y2 * z;
422  gr1[77] = 2 * x3 * y * z;
423  gr2[77] = x3 * y2;
424  lap[77] = 6 * x * y2 * z + 2 * x3 * z;
425  XYZ[76] = y3 * z3; // Y3Z3
426  gr1[76] = 3 * y2 * z3;
427  gr2[76] = 3 * y3 * z2;
428  lap[76] = 6 * y * z3 + 6 * y3 * z;
429  XYZ[75] = x3 * z3; // X3Z3
430  gr0[75] = 3 * x2 * z3;
431  gr2[75] = 3 * x3 * z2;
432  lap[75] = 6 * x * z3 + 6 * x3 * z;
433  XYZ[74] = x3 * y3; // X3Y3
434  gr0[74] = 3 * x2 * y3;
435  gr1[74] = 3 * x3 * y2;
436  lap[74] = 6 * x * y3 + 6 * x3 * y;
437  XYZ[73] = x * y * z4; // Z4XY
438  gr0[73] = y * z4;
439  gr1[73] = x * z4;
440  gr2[73] = 4 * x * y * z3;
441  lap[73] = 12 * x * y * z2;
442  XYZ[72] = x * y4 * z; // Y4XZ
443  gr0[72] = y4 * z;
444  gr1[72] = 4 * x * y3 * z;
445  gr2[72] = x * y4;
446  lap[72] = 12 * x * y2 * z;
447  XYZ[71] = x4 * y * z; // X4YZ
448  gr0[71] = 4 * x3 * y * z;
449  gr1[71] = x4 * z;
450  gr2[71] = x4 * y;
451  lap[71] = 12 * x2 * y * z;
452  XYZ[70] = y2 * z4; // Z4Y2
453  gr1[70] = 2 * y * z4;
454  gr2[70] = 4 * y2 * z3;
455  lap[70] = 12 * y2 * z2 + 2 * z4;
456  XYZ[69] = x2 * z4; // Z4X2
457  gr0[69] = 2 * x * z4;
458  gr2[69] = 4 * x2 * z3;
459  lap[69] = 12 * x2 * z2 + 2 * z4;
460  XYZ[68] = y4 * z2; // Y4Z2
461  gr1[68] = 4 * y3 * z2;
462  gr2[68] = 2 * y4 * z;
463  lap[68] = 12 * y2 * z2 + 2 * y4;
464  XYZ[67] = x2 * y4; // Y4X2
465  gr0[67] = 2 * x * y4;
466  gr1[67] = 4 * x2 * y3;
467  lap[67] = 12 * x2 * y2 + 2 * y4;
468  XYZ[66] = x4 * z2; // X4Z2
469  gr0[66] = 4 * x3 * z2;
470  gr2[66] = 2 * x4 * z;
471  lap[66] = 12 * x2 * z2 + 2 * x4;
472  XYZ[65] = x4 * y2; // X4Y2
473  gr0[65] = 4 * x3 * y2;
474  gr1[65] = 2 * x4 * y;
475  lap[65] = 12 * x2 * y2 + 2 * x4;
476  XYZ[64] = y * z * z4; // Z5Y
477  gr1[64] = z * z4;
478  gr2[64] = 5 * y * z4;
479  lap[64] = 20 * y * z3;
480  XYZ[63] = x * z * z4; // Z5X
481  gr0[63] = z * z4;
482  gr2[63] = 5 * x * z4;
483  lap[63] = 20 * x * z3;
484  XYZ[62] = y * y4 * z; // Y5Z
485  gr1[62] = 5 * y4 * z;
486  gr2[62] = y * y4;
487  lap[62] = 20 * y3 * z;
488  XYZ[61] = x * y * y4; // Y5X
489  gr0[61] = y * y4;
490  gr1[61] = 5 * x * y4;
491  lap[61] = 20 * x * y3;
492  XYZ[60] = x * x4 * z; // X5Z
493  gr0[60] = 5 * x4 * z;
494  gr2[60] = x * x4;
495  lap[60] = 20 * x3 * z;
496  XYZ[59] = x * x4 * y; // X5Y
497  gr0[59] = 5 * x4 * y;
498  gr1[59] = x * x4;
499  lap[59] = 20 * x3 * y;
500  XYZ[58] = z * z5; // Z6
501  gr2[58] = 6 * z * z4;
502  lap[58] = 30 * z4;
503  XYZ[57] = y * y5; // Y6
504  gr1[57] = 6 * y * y4;
505  lap[57] = 30 * y4;
506  XYZ[56] = x * x5; // X6
507  gr0[56] = 6 * x * x4;
508  lap[56] = 30 * x4;
509  case 5:
510  XYZ[55] = x * y2 * z2; // YYZZX
511  gr0[55] = y2 * z2;
512  gr1[55] = 2 * x * y * z2;
513  gr2[55] = 2 * x * y2 * z;
514  lap[55] = 2 * x * y2 + 2 * x * z2;
515  XYZ[54] = x2 * y * z2; // XXZZY
516  gr0[54] = 2 * x * y * z2;
517  gr1[54] = x2 * z2;
518  gr2[54] = 2 * x2 * y * z;
519  lap[54] = 2 * x2 * y + 2 * y * z2;
520  XYZ[53] = x2 * y2 * z; // XXYYZ
521  gr0[53] = 2 * x * y2 * z;
522  gr1[53] = 2 * x2 * y * z;
523  gr2[53] = x2 * y2;
524  lap[53] = 2 * x2 * z + 2 * y2 * z;
525  XYZ[52] = x * y * z3; // ZZZXY
526  gr0[52] = y * z3;
527  gr1[52] = x * z3;
528  gr2[52] = 3 * x * y * z2;
529  lap[52] = 6 * x * y * z;
530  XYZ[51] = x * y3 * z; // YYYXZ
531  gr0[51] = y3 * z;
532  gr1[51] = 3 * x * y2 * z;
533  gr2[51] = x * y3;
534  lap[51] = 6 * x * y * z;
535  XYZ[50] = x3 * y * z; // XXXYZ
536  gr0[50] = 3 * x2 * y * z;
537  gr1[50] = x3 * z;
538  gr2[50] = x3 * y;
539  lap[50] = 6 * x * y * z;
540  XYZ[49] = y2 * z3; // ZZZYY
541  gr1[49] = 2 * y * z3;
542  gr2[49] = 3 * y2 * z2;
543  lap[49] = 6 * y2 * z + 2 * z3;
544  XYZ[48] = x2 * z3; // ZZZXX
545  gr0[48] = 2 * x * z3;
546  gr2[48] = 3 * x2 * z2;
547  lap[48] = 6 * x2 * z + 2 * z3;
548  XYZ[47] = y3 * z2; // YYYZZ
549  gr1[47] = 3 * y2 * z2;
550  gr2[47] = 2 * y3 * z;
551  lap[47] = 6 * y * z2 + 2 * y3;
552  XYZ[46] = x2 * y3; // YYYXX
553  gr0[46] = 2 * x * y3;
554  gr1[46] = 3 * x2 * y2;
555  lap[46] = 6 * x2 * y + 2 * y3;
556  XYZ[45] = x3 * z2; // XXXZZ
557  gr0[45] = 3 * x2 * z2;
558  gr2[45] = 2 * x3 * z;
559  lap[45] = 6 * x * z2 + 2 * x3;
560  XYZ[44] = x3 * y2; // XXXYY
561  gr0[44] = 3 * x2 * y2;
562  gr1[44] = 2 * x3 * y;
563  lap[44] = 6 * x * y2 + 2 * x3;
564  XYZ[43] = y * z4; // ZZZZY
565  gr1[43] = z4;
566  gr2[43] = 4 * y * z3;
567  lap[43] = 12 * y * z2;
568  XYZ[42] = x * z4; // ZZZZX
569  gr0[42] = z4;
570  gr2[42] = 4 * x * z3;
571  lap[42] = 12 * x * z2;
572  XYZ[41] = y4 * z; // YYYYZ
573  gr1[41] = 4 * y3 * z;
574  gr2[41] = y4;
575  lap[41] = 12 * y2 * z;
576  XYZ[40] = x * y4; // YYYYX
577  gr0[40] = y4;
578  gr1[40] = 4 * x * y3;
579  lap[40] = 12 * x * y2;
580  XYZ[39] = x4 * z; // XXXXZ
581  gr0[39] = 4 * x3 * z;
582  gr2[39] = x4;
583  lap[39] = 12 * x2 * z;
584  XYZ[38] = x4 * y; // XXXXY
585  gr0[38] = 4 * x3 * y;
586  gr1[38] = x4;
587  lap[38] = 12 * x2 * y;
588  XYZ[37] = z * z4; // ZZZZZ
589  gr2[37] = 5 * z4;
590  lap[37] = 20 * z3;
591  XYZ[36] = y * y4; // YYYYY
592  gr1[36] = 5 * y4;
593  lap[36] = 20 * y3;
594  XYZ[35] = x * x4; // XXXXX
595  gr0[35] = 5 * x4;
596  lap[35] = 20 * x3;
597  case 4:
598  XYZ[34] = x * y * z2; // ZZXY
599  gr0[34] = y * z2;
600  gr1[34] = x * z2;
601  gr2[34] = 2 * x * y * z;
602  lap[34] = 2 * x * y;
603  XYZ[33] = x * y2 * z; // YYXZ
604  gr0[33] = y2 * z;
605  gr1[33] = 2 * x * y * z;
606  gr2[33] = x * y2;
607  lap[33] = 2 * x * z;
608  XYZ[32] = x2 * y * z; // XXYZ
609  gr0[32] = 2 * x * y * z;
610  gr1[32] = x2 * z;
611  gr2[32] = x2 * y;
612  lap[32] = 2 * y * z;
613  XYZ[31] = y2 * z2; // YYZZ
614  gr1[31] = 2 * y * z2;
615  gr2[31] = 2 * y2 * z;
616  lap[31] = 2 * y2 + 2 * z2;
617  XYZ[30] = x2 * z2; // XXZZ
618  gr0[30] = 2 * x * z2;
619  gr2[30] = 2 * x2 * z;
620  lap[30] = 2 * x2 + 2 * z2;
621  XYZ[29] = x2 * y2; // XXYY
622  gr0[29] = 2 * x * y2;
623  gr1[29] = 2 * x2 * y;
624  lap[29] = 2 * x2 + 2 * y2;
625  XYZ[28] = y * z3; // ZZZY
626  gr1[28] = z3;
627  gr2[28] = 3 * y * z2;
628  lap[28] = 6 * y * z;
629  XYZ[27] = x * z3; // ZZZX
630  gr0[27] = z3;
631  gr2[27] = 3 * x * z2;
632  lap[27] = 6 * x * z;
633  XYZ[26] = y3 * z; // YYYZ
634  gr1[26] = 3 * y2 * z;
635  gr2[26] = y3;
636  lap[26] = 6 * y * z;
637  XYZ[25] = x * y3; // YYYX
638  gr0[25] = y3;
639  gr1[25] = 3 * x * y2;
640  lap[25] = 6 * x * y;
641  XYZ[24] = x3 * z; // XXXZ
642  gr0[24] = 3 * x2 * z;
643  gr2[24] = x3;
644  lap[24] = 6 * x * z;
645  XYZ[23] = x3 * y; // XXXY
646  gr0[23] = 3 * x2 * y;
647  gr1[23] = x3;
648  lap[23] = 6 * x * y;
649  XYZ[22] = z4; // ZZZZ
650  gr2[22] = 4 * z3;
651  lap[22] = 12 * z2;
652  XYZ[21] = y4; // YYYY
653  gr1[21] = 4 * y3;
654  lap[21] = 12 * y2;
655  XYZ[20] = x4; // XXXX
656  gr0[20] = 4 * x3;
657  lap[20] = 12 * x2;
658  case 3:
659  XYZ[19] = x * y * z; // XYZ
660  gr0[19] = y * z;
661  gr1[19] = x * z;
662  gr2[19] = x * y;
663  XYZ[18] = y * z2; // ZZY
664  gr1[18] = z2;
665  gr2[18] = 2 * y * z;
666  lap[18] = 2 * y;
667  XYZ[17] = x * z2; // ZZX
668  gr0[17] = z2;
669  gr2[17] = 2 * x * z;
670  lap[17] = 2 * x;
671  XYZ[16] = y2 * z; // YYZ
672  gr1[16] = 2 * y * z;
673  gr2[16] = y2;
674  lap[16] = 2 * z;
675  XYZ[15] = x * y2; // YYX
676  gr0[15] = y2;
677  gr1[15] = 2 * x * y;
678  lap[15] = 2 * x;
679  XYZ[14] = x2 * z; // XXZ
680  gr0[14] = 2 * x * z;
681  gr2[14] = x2;
682  lap[14] = 2 * z;
683  XYZ[13] = x2 * y; // XXY
684  gr0[13] = 2 * x * y;
685  gr1[13] = x2;
686  lap[13] = 2 * y;
687  XYZ[12] = z3; // ZZZ
688  gr2[12] = 3 * z2;
689  lap[12] = 6 * z;
690  XYZ[11] = y3; // YYY
691  gr1[11] = 3 * y2;
692  lap[11] = 6 * y;
693  XYZ[10] = x3; // XXX
694  gr0[10] = 3 * x2;
695  lap[10] = 6 * x;
696  case 2:
697  XYZ[9] = y * z; // YZ
698  gr1[9] = z;
699  gr2[9] = y;
700  XYZ[8] = x * z; // XZ
701  gr0[8] = z;
702  gr2[8] = x;
703  XYZ[7] = x * y; // XY
704  gr0[7] = y;
705  gr1[7] = x;
706  XYZ[6] = z2; // ZZ
707  gr2[6] = 2 * z;
708  lap[6] = 2;
709  XYZ[5] = y2; // YY
710  gr1[5] = 2 * y;
711  lap[5] = 2;
712  XYZ[4] = x2; // XX
713  gr0[4] = 2 * x;
714  lap[4] = 2;
715  case 1:
716  XYZ[3] = z; // Z
717  gr2[3] = 1;
718  XYZ[2] = y; // Y
719  gr1[2] = 1;
720  XYZ[1] = x; // X
721  gr0[1] = 1;
722  case 0:
723  XYZ[0] = 1; // S
724  }
725 
726  for (size_t i = 0; i < n_normfac; i++)
727  {
728  XYZ[i] *= normfactor[i];
729  gr0[i] *= normfactor[i];
730  gr1[i] *= normfactor[i];
731  gr2[i] *= normfactor[i];
732  lap[i] *= normfactor[i];
733  }
734 }

◆ getABC()

void getABC ( int  n,
int &  a,
int &  b,
int &  c 
)
inline

Definition at line 1984 of file SoaCartesianTensor.h.

References qmcplusplus::n.

Referenced by SoaCartesianTensor< T >::SoaCartesianTensor().

1985 {
1986  // following Gamess notation
1987  switch (n)
1988  {
1989  // S
1990  case 0: // S
1991  a = 0;
1992  b = 0;
1993  c = 0;
1994  break;
1995  // P
1996  case 1: // X
1997  a = 1;
1998  b = 0;
1999  c = 0;
2000  break;
2001  case 2: // Y
2002  a = 0;
2003  b = 1;
2004  c = 0;
2005  break;
2006  case 3: // Z
2007  a = 0;
2008  b = 0;
2009  c = 1;
2010  break;
2011  // D
2012  case 4: // XX
2013  a = 2;
2014  b = 0;
2015  c = 0;
2016  break;
2017  case 5: // YY
2018  a = 0;
2019  b = 2;
2020  c = 0;
2021  break;
2022  case 6: // ZZ
2023  a = 0;
2024  b = 0;
2025  c = 2;
2026  break;
2027  case 7: // XY
2028  a = 1;
2029  b = 1;
2030  c = 0;
2031  break;
2032  case 8: // XZ
2033  a = 1;
2034  b = 0;
2035  c = 1;
2036  break;
2037  case 9: // YZ
2038  a = 0;
2039  b = 1;
2040  c = 1;
2041  break;
2042  // F
2043  case 10: // XXX
2044  a = 3;
2045  b = 0;
2046  c = 0;
2047  break;
2048  case 11: // YYY
2049  a = 0;
2050  b = 3;
2051  c = 0;
2052  break;
2053  case 12: // ZZZ
2054  a = 0;
2055  b = 0;
2056  c = 3;
2057  break;
2058  case 13: // XXY
2059  a = 2;
2060  b = 1;
2061  c = 0;
2062  break;
2063  case 14: // XXZ
2064  a = 2;
2065  b = 0;
2066  c = 1;
2067  break;
2068  case 15: // YYX
2069  a = 1;
2070  b = 2;
2071  c = 0;
2072  break;
2073  case 16: // YYZ
2074  a = 0;
2075  b = 2;
2076  c = 1;
2077  break;
2078  case 17: // ZZX
2079  a = 1;
2080  b = 0;
2081  c = 2;
2082  break;
2083  case 18: // ZZY
2084  a = 0;
2085  b = 1;
2086  c = 2;
2087  break;
2088  case 19: // XYZ
2089  a = 1;
2090  b = 1;
2091  c = 1;
2092  break;
2093  // G
2094  case 20: // XXXX
2095  a = 4;
2096  b = 0;
2097  c = 0;
2098  break;
2099  case 21: // YYYY
2100  a = 0;
2101  b = 4;
2102  c = 0;
2103  break;
2104  case 22: // ZZZZ
2105  a = 0;
2106  b = 0;
2107  c = 4;
2108  break;
2109  case 23: // XXXY
2110  a = 3;
2111  b = 1;
2112  c = 0;
2113  break;
2114  case 24: // XXXZ
2115  a = 3;
2116  b = 0;
2117  c = 1;
2118  break;
2119  case 25: // YYYX
2120  a = 1;
2121  b = 3;
2122  c = 0;
2123  break;
2124  case 26: // YYYZ
2125  a = 0;
2126  b = 3;
2127  c = 1;
2128  break;
2129  case 27: // ZZZX
2130  a = 1;
2131  b = 0;
2132  c = 3;
2133  break;
2134  case 28: // ZZZY
2135  a = 0;
2136  b = 1;
2137  c = 3;
2138  break;
2139  case 29: // XXYY
2140  a = 2;
2141  b = 2;
2142  c = 0;
2143  break;
2144  case 30: // XXZZ
2145  a = 2;
2146  b = 0;
2147  c = 2;
2148  break;
2149  case 31: // YYZZ
2150  a = 0;
2151  b = 2;
2152  c = 2;
2153  break;
2154  case 32: // XXYZ
2155  a = 2;
2156  b = 1;
2157  c = 1;
2158  break;
2159  case 33: // YYXZ
2160  a = 1;
2161  b = 2;
2162  c = 1;
2163  break;
2164  case 34: // ZZXY
2165  a = 1;
2166  b = 1;
2167  c = 2;
2168  break;
2169  // H
2170  case 35: // XXXXX
2171  a = 5;
2172  b = 0;
2173  c = 0;
2174  break;
2175  case 36: // YYYYY
2176  a = 0;
2177  b = 5;
2178  c = 0;
2179  break;
2180  case 37: // ZZZZZ
2181  a = 0;
2182  b = 0;
2183  c = 5;
2184  break;
2185  case 38: // XXXXY
2186  a = 4;
2187  b = 1;
2188  c = 0;
2189  break;
2190  case 39: // XXXXZ
2191  a = 4;
2192  b = 0;
2193  c = 1;
2194  break;
2195  case 40: // YYYYX
2196  a = 1;
2197  b = 4;
2198  c = 0;
2199  break;
2200  case 41: // YYYYZ
2201  a = 0;
2202  b = 4;
2203  c = 1;
2204  break;
2205  case 42: // ZZZZX
2206  a = 1;
2207  b = 0;
2208  c = 4;
2209  break;
2210  case 43: // ZZZZY
2211  a = 0;
2212  b = 1;
2213  c = 4;
2214  break;
2215  case 44: // XXXYY
2216  a = 3;
2217  b = 2;
2218  c = 0;
2219  break;
2220  case 45: // XXXZZ
2221  a = 3;
2222  b = 0;
2223  c = 2;
2224  break;
2225  case 46: // YYYXX
2226  a = 2;
2227  b = 3;
2228  c = 0;
2229  break;
2230  case 47: // YYYZZ
2231  a = 0;
2232  b = 3;
2233  c = 2;
2234  break;
2235  case 48: // ZZZXX
2236  a = 2;
2237  b = 0;
2238  c = 3;
2239  break;
2240  case 49: // ZZZYY
2241  a = 0;
2242  b = 2;
2243  c = 3;
2244  break;
2245  case 50: // XXXYZ
2246  a = 3;
2247  b = 1;
2248  c = 1;
2249  break;
2250  case 51: // YYYXZ
2251  a = 1;
2252  b = 3;
2253  c = 1;
2254  break;
2255  case 52: // ZZZXY
2256  a = 1;
2257  b = 1;
2258  c = 3;
2259  break;
2260  case 53: // XXYYZ
2261  a = 2;
2262  b = 2;
2263  c = 1;
2264  break;
2265  case 54: // XXZZY
2266  a = 2;
2267  b = 1;
2268  c = 2;
2269  break;
2270  case 55: // YYZZX
2271  a = 1;
2272  b = 2;
2273  c = 2;
2274  break;
2275  // I
2276  case 56: // X6
2277  a = 6;
2278  b = 0;
2279  c = 0;
2280  break;
2281  case 57: // Y6
2282  a = 0;
2283  b = 6;
2284  c = 0;
2285  break;
2286  case 58: // Z6
2287  a = 0;
2288  b = 0;
2289  c = 6;
2290  break;
2291  case 59: // X5Y
2292  a = 5;
2293  b = 1;
2294  c = 0;
2295  break;
2296  case 60: // X5Z
2297  a = 5;
2298  b = 0;
2299  c = 1;
2300  break;
2301  case 61: // Y5X
2302  a = 1;
2303  b = 5;
2304  c = 0;
2305  break;
2306  case 62: // Y5Z
2307  a = 0;
2308  b = 5;
2309  c = 1;
2310  break;
2311  case 63: // Z5X
2312  a = 1;
2313  b = 0;
2314  c = 5;
2315  break;
2316  case 64: // Z5Y
2317  a = 0;
2318  b = 1;
2319  c = 5;
2320  break;
2321  case 65: // X4Y2
2322  a = 4;
2323  b = 2;
2324  c = 0;
2325  break;
2326  case 66: // X4Z2
2327  a = 4;
2328  b = 0;
2329  c = 2;
2330  break;
2331  case 67: // Y4X2
2332  a = 2;
2333  b = 4;
2334  c = 0;
2335  break;
2336  case 68: // Y4Z2
2337  a = 0;
2338  b = 4;
2339  c = 2;
2340  break;
2341  case 69: // Z4X2
2342  a = 2;
2343  b = 0;
2344  c = 4;
2345  break;
2346  case 70: // Z4Y2
2347  a = 0;
2348  b = 2;
2349  c = 4;
2350  break;
2351  case 71: // X4YZ
2352  a = 4;
2353  b = 1;
2354  c = 1;
2355  break;
2356  case 72: // Y4XZ
2357  a = 1;
2358  b = 4;
2359  c = 1;
2360  break;
2361  case 73: // Z4XY
2362  a = 1;
2363  b = 1;
2364  c = 4;
2365  break;
2366  case 74: // X3Y3
2367  a = 3;
2368  b = 3;
2369  c = 0;
2370  break;
2371  case 75: // X3Z3
2372  a = 3;
2373  b = 0;
2374  c = 3;
2375  break;
2376  case 76: // Y3Z3
2377  a = 0;
2378  b = 3;
2379  c = 3;
2380  break;
2381  case 77: // X3Y2Z
2382  a = 3;
2383  b = 2;
2384  c = 1;
2385  break;
2386  case 78: // X3Z2Y
2387  a = 3;
2388  b = 1;
2389  c = 2;
2390  break;
2391  case 79: // Y3X2Z
2392  a = 2;
2393  b = 3;
2394  c = 1;
2395  break;
2396  case 80: // Y3Z2X
2397  a = 1;
2398  b = 3;
2399  c = 2;
2400  break;
2401  case 81: // Z3X2Y
2402  a = 2;
2403  b = 1;
2404  c = 3;
2405  break;
2406  case 82: // Z3Y2X
2407  a = 1;
2408  b = 2;
2409  c = 3;
2410  break;
2411  case 83: // X2Y2Z2
2412  a = 2;
2413  b = 2;
2414  c = 2;
2415  break;
2416 
2417  default:
2418  throw std::runtime_error("CartesianTensor::getABC() - Incorrect index.\n");
2419  }
2420 }

◆ getcXYZ()

auto& getcXYZ ( ) const
inline

cXYZ accessor

Definition at line 69 of file SoaCartesianTensor.h.

References SoaCartesianTensor< T >::cXYZ.

Referenced by qmcplusplus::TEST_CASE().

69 { return cXYZ; }
qmcplusplus::SoaCartesianTensor::cXYZ
VectorSoaContainer< T, 20 > cXYZ
composite V,Gx,Gy,Gz,[L | H00, H01, H02, H11, H12, H12]
Definition: SoaCartesianTensor.h:58

◆ index()

int index ( int  l,
int  m 
) const
inline

returns dummy: this is not used

Definition at line 195 of file SoaCartesianTensor.h.

References qmcplusplus::Units::distance::m.

195 { return (l * (l + 1)) + m; }

◆ lmax()

int lmax ( ) const
inline

Definition at line 206 of file SoaCartesianTensor.h.

References SoaCartesianTensor< T >::Lmax.

206 { return Lmax; }
qmcplusplus::SoaCartesianTensor::Lmax
int Lmax
maximum angular momentum
Definition: SoaCartesianTensor.h:51

◆ operator[]()

const T* operator[] ( size_t  component) const
inline

return the starting address of the component

component=0(V), 1(dx), 2(dy), 3(dz), 4(Lap) See comment at VectorSoAContainer<T,20> cXYZ declaration.

Definition at line 202 of file SoaCartesianTensor.h.

References SoaCartesianTensor< T >::cXYZ, and VectorSoaContainer< T, D, Alloc >::data().

202 { return cXYZ.data(component); }
qmcplusplus::SoaCartesianTensor::cXYZ
VectorSoaContainer< T, 20 > cXYZ
composite V,Gx,Gy,Gz,[L | H00, H01, H02, H11, H12, H12]
Definition: SoaCartesianTensor.h:58

◆ size()

size_t size ( void  ) const
inline

Definition at line 204 of file SoaCartesianTensor.h.

References SoaCartesianTensor< T >::cXYZ, and VectorSoaContainer< T, D, Alloc >::size().

204 { return cXYZ.size(); }
qmcplusplus::VectorSoaContainer::size
size_type size() const
return the physical size
Definition: VectorSoaContainer.h:204
qmcplusplus::SoaCartesianTensor::cXYZ
VectorSoaContainer< T, 20 > cXYZ
composite V,Gx,Gy,Gz,[L | H00, H01, H02, H11, H12, H12]
Definition: SoaCartesianTensor.h:58

Member Data Documentation

◆ cXYZ

VectorSoaContainer<T, 20> cXYZ
private

composite V,Gx,Gy,Gz,[L | H00, H01, H02, H11, H12, H12]

Definition at line 58 of file SoaCartesianTensor.h.

Referenced by SoaCartesianTensor< T >::evaluateV(), SoaCartesianTensor< T >::getcXYZ(), SoaCartesianTensor< T >::operator[](), SoaCartesianTensor< T >::size(), and SoaCartesianTensor< T >::SoaCartesianTensor().

◆ Lmax

int Lmax
private

maximum angular momentum

Definition at line 51 of file SoaCartesianTensor.h.

Referenced by SoaCartesianTensor< T >::batched_evaluateV(), SoaCartesianTensor< T >::batched_evaluateVGL(), SoaCartesianTensor< T >::evaluateV(), SoaCartesianTensor< T >::lmax(), and SoaCartesianTensor< T >::SoaCartesianTensor().

◆ norm_factor_

OffloadVector& norm_factor_
private

norm_factor reference

Definition at line 55 of file SoaCartesianTensor.h.

Referenced by SoaCartesianTensor< T >::batched_evaluateV(), SoaCartesianTensor< T >::batched_evaluateVGL(), SoaCartesianTensor< T >::evaluateV(), and SoaCartesianTensor< T >::SoaCartesianTensor().

◆ norm_factor_ptr_

const std::shared_ptr<OffloadVector> norm_factor_ptr_
private

Normalization factors.

Definition at line 53 of file SoaCartesianTensor.h.

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