QMCPACK
Public Member Functions | Public Attributes | Private Attributes | List of all members
Backflow_eI_spin< FT > Class Template Reference
+ Inheritance diagram for Backflow_eI_spin< FT >:
+ Collaboration diagram for Backflow_eI_spin< FT >:

Public Member Functions

 Backflow_eI_spin (ParticleSet &ions, ParticleSet &els)
 
 ~Backflow_eI_spin () override
 
void addFunc (int source_g, FT *afunc, int target_g)
 
std::unique_ptr< BackflowFunctionBase > makeClone (ParticleSet &tqp) const override
 
void reportStatus (std::ostream &os) override
 
void resetParameters (const opt_variables_type &active) override
 
void checkInVariables (opt_variables_type &active) override
 
void checkOutVariables (const opt_variables_type &active) override
 
bool isOptimizable () override
 
int indexOffset () override
 
void acceptMove (int iat, int UpdateMode) override
 
void restore (int iat, int UpdateType) override
 
void registerData (WFBufferType &buf) override
 
void evaluate (const ParticleSet &P, ParticleSet &QP) override
 calculate quasi-particle coordinates only More...
 
void evaluate (const ParticleSet &P, ParticleSet &QP, GradVector &Bmat, HessMatrix &Amat)
 
void evaluate (const ParticleSet &P, ParticleSet &QP, GradMatrix &Bmat_full, HessMatrix &Amat) override
 calculate quasi-particle coordinates, Bmat and Amat More...
 
void evaluatePbyP (const ParticleSet &P, ParticleSet::ParticlePos &newQP, const std::vector< int > &index) override
 calculate quasi-particle coordinates after pbyp move More...
 
void evaluatePbyP (const ParticleSet &P, int iat, ParticleSet::ParticlePos &newQP) override
 calculate quasi-particle coordinates after pbyp move More...
 
void evaluatePbyP (const ParticleSet &P, ParticleSet::ParticlePos &newQP, const std::vector< int > &index, HessMatrix &Amat) override
 calculate quasi-particle coordinates and Amat after pbyp move More...
 
void evaluatePbyP (const ParticleSet &P, int iat, ParticleSet::ParticlePos &newQP, HessMatrix &Amat) override
 calculate quasi-particle coordinates and Amat after pbyp move More...
 
void evaluatePbyP (const ParticleSet &P, ParticleSet::ParticlePos &newQP, const std::vector< int > &index, GradMatrix &Bmat_full, HessMatrix &Amat) override
 calculate quasi-particle coordinates, Bmat and Amat after pbyp move More...
 
void evaluatePbyP (const ParticleSet &P, int iat, ParticleSet::ParticlePos &newQP, GradMatrix &Bmat_full, HessMatrix &Amat) override
 calculate quasi-particle coordinates, Bmat and Amat after pbyp move More...
 
void evaluateBmatOnly (const ParticleSet &P, GradMatrix &Bmat_full) override
 calculate only Bmat This is used in pbyp moves, in updateBuffer() More...
 
void evaluateWithDerivatives (const ParticleSet &P, ParticleSet &QP, GradMatrix &Bmat_full, HessMatrix &Amat, GradMatrix &Cmat, GradMatrix &Ymat, HessArray &Xmat) override
 calculate quasi-particle coordinates, Bmat and Amat calculate derivatives wrt to variational parameters More...
 
- Public Member Functions inherited from BackflowFunctionBase
 BackflowFunctionBase (ParticleSet &ions, ParticleSet &els)
 
void resize (int NT, int NC)
 
virtual ~BackflowFunctionBase ()
 
int setParamIndex (int n)
 
void updateBuffer (WFBufferType &buf)
 
void copyFromBuffer (WFBufferType &buf)
 

Public Attributes

bool Spin
 
Matrix< FT * > RadFunc
 
Matrix< int > Fmask
 
Matrix< int > offsetPrms
 
std::vector< int > s_offset
 index offset for the source particles More...
 
std::vector< int > t_offset
 index offset for the target particles More...
 
- Public Attributes inherited from BackflowFunctionBase
ParticleSet & CenterSys
 Reference to the center. More...
 
int NumCenters
 number of centers, e.g., ions More...
 
int NumTargets
 number of quantum particles More...
 
int numParams
 
int indexOfFirstParam
 
std::vector< TinyVector< RealType, 3 > > derivs
 
Matrix< PosType > UIJ
 
Vector< PosType > UIJ_temp
 
HessMatrix AIJ
 
HessVector AIJ_temp
 
GradMatrix BIJ
 
GradVector BIJ_temp
 
RealType * FirstOfU
 
RealType * LastOfU
 
RealType * FirstOfA
 
RealType * LastOfA
 
RealType * FirstOfB
 
RealType * LastOfB
 
bool uniqueFunctions
 
opt_variables_type myVars
 

Private Attributes

const int myTableIndex_
 distance table index More...
 

Additional Inherited Members

- Public Types inherited from BackflowFunctionBase
enum  { DIM = OHMMS_DIM }
 
enum  {
  ORB_PBYP_RATIO, ORB_PBYP_ALL, ORB_PBYP_PARTIAL, ORB_WALKER,
  ORB_ALLWALKER
}
 enum for a update mode More...
 
using Walker_t = ParticleSet::Walker_t
 
using WFBufferType = Walker_t::WFBuffer_t
 
using RealType = OHMMS_PRECISION
 
using IndexType = int
 
using PosType = TinyVector< RealType, DIM >
 
using GradType = TinyVector< RealType, DIM >
 
using HessType = Tensor< RealType, DIM >
 
using IndexVector = Vector< IndexType >
 
using GradVector = Vector< GradType >
 
using GradMatrix = Matrix< GradType >
 
using HessVector = Vector< HessType >
 
using HessMatrix = Matrix< HessType >
 
using HessArray = Array< HessType, 3 >
 

Detailed Description

template<class FT>
class qmcplusplus::Backflow_eI_spin< FT >

Definition at line 25 of file Backflow_eI_spin.h.

Constructor & Destructor Documentation

◆ Backflow_eI_spin()

Backflow_eI_spin ( ParticleSet &  ions,
ParticleSet &  els 
)
inline

Definition at line 51 of file Backflow_eI_spin.h.

References Backflow_eI_spin< FT >::Fmask, ParticleSet::groups(), ParticleSet::last(), BackflowFunctionBase::NumCenters, BackflowFunctionBase::NumTargets, Backflow_eI_spin< FT >::offsetPrms, Backflow_eI_spin< FT >::RadFunc, Matrix< T, Alloc >::resize(), BackflowFunctionBase::resize(), qmcplusplus::Units::time::s, Backflow_eI_spin< FT >::s_offset, Matrix< T, Alloc >::size(), and Backflow_eI_spin< FT >::t_offset.

52  : BackflowFunctionBase(ions, els), myTableIndex_(els.addTable(ions)), Spin(false)
53  {
54  throw std::runtime_error(
55  "Backflow_eI_spin is not ready for SoA! Please submit a feature request if it is needed!\n");
56  RadFunc.resize(ions.groups(), els.groups());
57  for (int i = 0; i < RadFunc.size(); ++i)
58  RadFunc(i) = 0;
59  Fmask.resize(ions.groups(), els.groups());
60  Fmask = -1;
61  resize(NumTargets, NumCenters);
62  s_offset.resize(ions.groups() + 1, 0);
63  t_offset.resize(els.groups() + 1, 0);
64  for (int s = 0; s < ions.groups(); ++s)
65  s_offset[s + 1] = ions.last(s);
66  for (int t = 0; t < els.groups(); ++t)
67  t_offset[t + 1] = els.last(t);
68  offsetPrms.resize(ions.groups(), els.groups());
69  offsetPrms = 0;
70  }
qmcplusplus::BackflowFunctionBase::NumTargets
int NumTargets
number of quantum particles
Definition: BackflowFunctionBase.h:71
qmcplusplus::BackflowFunctionBase::NumCenters
int NumCenters
number of centers, e.g., ions
Definition: BackflowFunctionBase.h:69
qmcplusplus::Backflow_eI_spin::myTableIndex_
const int myTableIndex_
distance table index
Definition: Backflow_eI_spin.h:29
qmcplusplus::Backflow_eI_spin::t_offset
std::vector< int > t_offset
index offset for the target particles
Definition: Backflow_eI_spin.h:49
qmcplusplus::Matrix::resize
void resize(size_type n, size_type m)
Resize the container.
Definition: OhmmsMatrix.h:99
qmcplusplus::Matrix::size
size_type size() const
Definition: OhmmsMatrix.h:76
qmcplusplus::BackflowFunctionBase::BackflowFunctionBase
BackflowFunctionBase(ParticleSet &ions, ParticleSet &els)
Definition: BackflowFunctionBase.h:97
qmcplusplus::Backflow_eI_spin::s_offset
std::vector< int > s_offset
index offset for the source particles
Definition: Backflow_eI_spin.h:42

◆ ~Backflow_eI_spin()

~Backflow_eI_spin ( )
inlineoverride

Definition at line 72 of file Backflow_eI_spin.h.

References Backflow_eI_spin< FT >::RadFunc, and Matrix< T, Alloc >::size().

73  {
74  for (int i = 0; i < RadFunc.size(); ++i)
75  if (RadFunc[i])
76  delete RadFunc[i];
77  }
qmcplusplus::Matrix::size
size_type size() const
Definition: OhmmsMatrix.h:76

Member Function Documentation

◆ acceptMove()

void acceptMove ( int  iat,
int  UpdateMode 
)
inlineoverridevirtual

Implements BackflowFunctionBase.

Definition at line 175 of file Backflow_eI_spin.h.

References BackflowFunctionBase::AIJ, BackflowFunctionBase::AIJ_temp, BackflowFunctionBase::BIJ, BackflowFunctionBase::BIJ_temp, Matrix< T, Alloc >::cols(), BackflowFunctionBase::ORB_PBYP_ALL, BackflowFunctionBase::ORB_PBYP_PARTIAL, BackflowFunctionBase::ORB_PBYP_RATIO, BackflowFunctionBase::UIJ, and BackflowFunctionBase::UIJ_temp.

176  {
177  int num;
178  switch (UpdateMode)
179  {
180  case ORB_PBYP_RATIO:
181  num = UIJ.cols();
182  for (int i = 0; i < num; i++)
183  UIJ(iat, i) = UIJ_temp[i];
184  break;
185  case ORB_PBYP_PARTIAL:
186  num = UIJ.cols();
187  for (int i = 0; i < num; i++)
188  UIJ(iat, i) = UIJ_temp[i];
189  num = AIJ.cols();
190  for (int i = 0; i < num; i++)
191  AIJ(iat, i) = AIJ_temp[i];
192  break;
193  case ORB_PBYP_ALL:
194  num = UIJ.cols();
195  for (int i = 0; i < num; i++)
196  UIJ(iat, i) = UIJ_temp[i];
197  num = AIJ.cols();
198  for (int i = 0; i < num; i++)
199  AIJ(iat, i) = AIJ_temp[i];
200  num = BIJ.cols();
201  for (int i = 0; i < num; i++)
202  BIJ(iat, i) = BIJ_temp[i];
203  break;
204  default:
205  num = UIJ.cols();
206  for (int i = 0; i < num; i++)
207  UIJ(iat, i) = UIJ_temp[i];
208  num = AIJ.cols();
209  for (int i = 0; i < num; i++)
210  AIJ(iat, i) = AIJ_temp[i];
211  num = BIJ.cols();
212  for (int i = 0; i < num; i++)
213  BIJ(iat, i) = BIJ_temp[i];
214  break;
215  }
216  UIJ_temp = 0.0;
217  AIJ_temp = 0.0;
218  BIJ_temp = 0.0;
219  }
qmcplusplus::Matrix::cols
size_type cols() const
Definition: OhmmsMatrix.h:78

◆ addFunc()

void addFunc ( int  source_g,
FT *  afunc,
int  target_g 
)
inline

Definition at line 79 of file Backflow_eI_spin.h.

References APP_ABORT, qmcplusplus::app_log(), Matrix< T, Alloc >::cols(), Backflow_eI_spin< FT >::Fmask, Backflow_eI_spin< FT >::RadFunc, and Backflow_eI_spin< FT >::Spin.

80  {
81  if (target_g < 0)
82  {
83  if (Spin)
84  {
85  APP_ABORT("Cannot mix spin-dependent with spin-indepdentent Jastrow");
86  }
87  int pid = source_g * RadFunc.cols();
88  for (int ig = 0; ig < RadFunc.cols(); ++ig)
89  {
90  RadFunc(source_g, ig) = afunc;
91  Fmask(source_g, ig) = pid;
92  }
93  app_log() << " Adding functor of type " << source_g << " for all the target. " << std::endl;
94  }
95  else
96  {
97  Spin = true;
98  RadFunc(source_g, target_g) = afunc;
99  Fmask(source_g, target_g) = source_g * RadFunc.cols() + target_g;
100  app_log() << " Adding functor of type " << source_g << " for the target type " << target_g << std::endl;
101  }
102  }
qmcplusplus::Matrix::cols
size_type cols() const
Definition: OhmmsMatrix.h:78
qmcplusplus::app_log
std::ostream & app_log()
Definition: OutputManager.h:65
APP_ABORT
#define APP_ABORT(msg)
Widely used but deprecated fatal error macros from legacy code.
Definition: AppAbort.h:27

◆ checkInVariables()

void checkInVariables ( opt_variables_type &  active)
inlineoverridevirtual

Implements BackflowFunctionBase.

Definition at line 143 of file Backflow_eI_spin.h.

References Backflow_eI_spin< FT >::Fmask, Backflow_eI_spin< FT >::RadFunc, and Matrix< T, Alloc >::size().

144  {
145  //myVars.clear();
146  for (int i = 0; i < RadFunc.size(); ++i)
147  if (Fmask(i) == i)
148  RadFunc(i)->checkInVariables(active);
149  }
qmcplusplus::Matrix::size
size_type size() const
Definition: OhmmsMatrix.h:76

◆ checkOutVariables()

void checkOutVariables ( const opt_variables_type &  active)
inlineoverridevirtual

Implements BackflowFunctionBase.

Definition at line 151 of file Backflow_eI_spin.h.

References Backflow_eI_spin< FT >::Fmask, Backflow_eI_spin< FT >::RadFunc, and Matrix< T, Alloc >::size().

152  {
153  for (int i = 0; i < RadFunc.size(); ++i)
154  if (Fmask(i) == i)
155  RadFunc(i)->checkOutVariables(active);
156  }
qmcplusplus::Matrix::size
size_type size() const
Definition: OhmmsMatrix.h:76

◆ evaluate() [1/3]

void evaluate ( const ParticleSet &  P,
ParticleSet &  QP 
)
inlineoverridevirtual

calculate quasi-particle coordinates only

Implements BackflowFunctionBase.

Definition at line 243 of file Backflow_eI_spin.h.

References APP_ABORT.

244  {
245  APP_ABORT("SoA implementation needed for Backflow_eI_spin::evaluate")
246  //RealType du, d2u;
247  //const auto& myTable = P.getDistTableAB(myTableIndex_);
248  //for (int sg = 0; sg < RadFunc.rows(); ++sg)
249  //{
250  // for (int iat = s_offset[sg]; iat < s_offset[sg + 1]; ++iat)
251  // {
252  // int nn = myTable.M[iat]; //starting nn for the iat-th source
253  // for (int tg = 0; tg < RadFunc.cols(); ++tg)
254  // {
255  // FT* func = RadFunc(sg, tg);
256  // if (func)
257  // for (int jat = t_offset[tg]; jat < t_offset[tg + 1]; ++jat, ++nn)
258  // {
259  // RealType uij = func->evaluate(myTable.r(nn), du, d2u);
260  // QP.R[jat] += (UIJ(jat, iat) = uij * myTable.dr(nn)); // dr(ij) = r_j-r_i
261  // }
262  // else
263  // nn += t_offset[tg + 1] - t_offset[tg]; //move forward by the number of particles in the group tg
264  // }
265  // }
266  //}
267  }
APP_ABORT
#define APP_ABORT(msg)
Widely used but deprecated fatal error macros from legacy code.
Definition: AppAbort.h:27

◆ evaluate() [2/3]

void evaluate ( const ParticleSet &  P,
ParticleSet &  QP,
GradVector &  Bmat,
HessMatrix &  Amat 
)
inline

Definition at line 270 of file Backflow_eI_spin.h.

References APP_ABORT.

271  {
272  APP_ABORT("SoA implementation needed for Backflow_eI_spin::evaluate")
273  //RealType du, d2u, temp;
274  //const auto& myTable = P.getDistTableAB(myTableIndex_);
275  //for (int sg = 0; sg < RadFunc.rows(); ++sg)
276  //{
277  // for (int iat = s_offset[sg]; iat < s_offset[sg + 1]; ++iat)
278  // {
279  // int nn = myTable.M[iat]; //starting nn for the iat-th source
280  // for (int tg = 0; tg < RadFunc.cols(); ++tg)
281  // {
282  // FT* func = RadFunc(sg, tg);
283  // if (func)
284  // for (int jat = t_offset[tg]; jat < t_offset[tg + 1]; ++jat, ++nn)
285  // {
286  // RealType uij = func->evaluate(myTable.r(nn), du, d2u);
287  // //PosType u = uij*myTable.dr(nn);
288  // du *= myTable.rinv(nn);
289  // QP.R[jat] += (UIJ(jat, iat) = uij * myTable.dr(nn));
290  // HessType& hess = AIJ(jat, iat);
291  // hess = du * outerProduct(myTable.dr(nn), myTable.dr(nn));
292  // hess[0] += uij;
293  // hess[4] += uij;
294  // hess[8] += uij;
295  // Amat(jat, jat) += hess;
296  // //u = (d2u+4.0*du)*myTable.dr(nn);
297  // Bmat[jat] += (BIJ(jat, iat) = (d2u + 4.0 * du) * myTable.dr(nn));
298  // }
299  // else
300  // nn += t_offset[tg + 1] - t_offset[tg]; //move forward by the number of particles in the group tg
301  // }
302  // }
303  //}
304  }
APP_ABORT
#define APP_ABORT(msg)
Widely used but deprecated fatal error macros from legacy code.
Definition: AppAbort.h:27

◆ evaluate() [3/3]

void evaluate ( const ParticleSet &  P,
ParticleSet &  QP,
GradMatrix &  Bmat_full,
HessMatrix &  Amat 
)
inlineoverridevirtual

calculate quasi-particle coordinates, Bmat and Amat

Implements BackflowFunctionBase.

Definition at line 309 of file Backflow_eI_spin.h.

References APP_ABORT.

310  {
311  APP_ABORT("SoA implementation needed for Backflow_eI_spin::evaluate")
312  //RealType du, d2u;
313  //const auto& myTable = P.getDistTableAB(myTableIndex_);
314  //for (int sg = 0; sg < RadFunc.rows(); ++sg)
315  //{
316  // for (int iat = s_offset[sg]; iat < s_offset[sg + 1]; ++iat)
317  // {
318  // int nn = myTable.M[iat]; //starting nn for the iat-th source
319  // for (int tg = 0; tg < RadFunc.cols(); ++tg)
320  // {
321  // FT* func = RadFunc(sg, tg);
322  // if (func)
323  // for (int jat = t_offset[tg]; jat < t_offset[tg + 1]; ++jat, ++nn)
324  // {
325  // RealType uij = func->evaluate(myTable.r(nn), du, d2u);
326  // du *= myTable.rinv(nn);
327  // //PosType u = uij*myTable.dr(nn);
328  // QP.R[jat] += (UIJ(jat, iat) = uij * myTable.dr(nn));
329  // HessType& hess = AIJ(jat, iat);
330  // hess = du * outerProduct(myTable.dr(nn), myTable.dr(nn));
331  // hess[0] += uij;
332  // hess[4] += uij;
333  // hess[8] += uij;
334  // Amat(jat, jat) += hess;
335  // // this will create problems with QMC_COMPLEX, because Bmat is ValueType and dr is RealType
336  // //u = (d2u+4.0*du)*myTable.dr(nn);
337  // Bmat_full(jat, jat) += (BIJ(jat, iat) = (d2u + 4.0 * du) * myTable.dr(nn));
338  // }
339  // else
340  // nn += t_offset[tg + 1] - t_offset[tg]; //move forward by the number of particles in the group tg
341  // }
342  // }
343  //}
344  }
APP_ABORT
#define APP_ABORT(msg)
Widely used but deprecated fatal error macros from legacy code.
Definition: AppAbort.h:27

◆ evaluateBmatOnly()

void evaluateBmatOnly ( const ParticleSet &  P,
GradMatrix &  Bmat_full 
)
inlineoverridevirtual

calculate only Bmat This is used in pbyp moves, in updateBuffer()

Implements BackflowFunctionBase.

Definition at line 461 of file Backflow_eI_spin.h.

References APP_ABORT.

462  {
463  APP_ABORT("SoA implementation needed for Backflow_eI_spin::evaluateBmatOnly")
464  //RealType du, d2u;
465  //const auto& myTable = P.getDistTableAB(myTableIndex_);
466  //for (int sg = 0; sg < RadFunc.rows(); ++sg)
467  //{
468  // for (int iat = s_offset[sg]; iat < s_offset[sg + 1]; ++iat)
469  // {
470  // int nn = myTable.M[iat]; //starting nn for the iat-th source
471  // for (int tg = 0; tg < RadFunc.cols(); ++tg)
472  // {
473  // FT* func = RadFunc(sg, tg);
474  // if (func)
475  // for (int jat = t_offset[tg]; jat < t_offset[tg + 1]; ++jat, ++nn)
476  // {
477  // RealType uij = func->evaluate(myTable.r(nn), du, d2u);
478  // Bmat_full(jat, jat) += (BIJ(jat, iat) = (d2u + 4.0 * du * myTable.rinv(nn)) * myTable.dr(nn));
479  // }
480  // else
481  // nn += t_offset[tg + 1] - t_offset[tg]; //move forward by the number of particles in the group tg
482  // }
483  // }
484  //}
485  }
APP_ABORT
#define APP_ABORT(msg)
Widely used but deprecated fatal error macros from legacy code.
Definition: AppAbort.h:27

◆ evaluatePbyP() [1/6]

void evaluatePbyP ( const ParticleSet &  P,
ParticleSet::ParticlePos &  newQP,
const std::vector< int > &  index 
)
inlineoverridevirtual

calculate quasi-particle coordinates after pbyp move

Implements BackflowFunctionBase.

Definition at line 348 of file Backflow_eI_spin.h.

Referenced by Backflow_eI_spin< FT >::evaluatePbyP().

351  {
352  evaluatePbyP(P, index[0], newQP);
353  }
qmcplusplus::Backflow_eI_spin::evaluatePbyP
void evaluatePbyP(const ParticleSet &P, ParticleSet::ParticlePos &newQP, const std::vector< int > &index) override
calculate quasi-particle coordinates after pbyp move
Definition: Backflow_eI_spin.h:348

◆ evaluatePbyP() [2/6]

void evaluatePbyP ( const ParticleSet &  P,
int  iat,
ParticleSet::ParticlePos &  newQP 
)
inlineoverridevirtual

calculate quasi-particle coordinates after pbyp move

Implements BackflowFunctionBase.

Definition at line 358 of file Backflow_eI_spin.h.

References APP_ABORT.

359  {
360  APP_ABORT("SoA implementation needed for Backflow_eI_spin::evaluatePbyP")
361  //RealType du, d2u;
362  //const auto& myTable = P.getDistTableAB(myTableIndex_);
363  //int tg = P.GroupID[iat]; //species of this particle
364  //for (int sg = 0; sg < RadFunc.rows(); ++sg)
365  //{
366  // FT* func = RadFunc(sg, tg);
367  // if (func)
368  // {
369  // for (int j = s_offset[sg]; j < s_offset[sg + 1]; ++j)
370  // {
371  // RealType uij = func->evaluate(myTable.Temp[j].r1, du, d2u);
372  // PosType u = (UIJ_temp[j] = uij * myTable.Temp[j].dr1) - UIJ(iat, j);
373  // newQP[iat] += u;
374  // }
375  // }
376  //}
377  }
APP_ABORT
#define APP_ABORT(msg)
Widely used but deprecated fatal error macros from legacy code.
Definition: AppAbort.h:27

◆ evaluatePbyP() [3/6]

void evaluatePbyP ( const ParticleSet &  P,
ParticleSet::ParticlePos &  newQP,
const std::vector< int > &  index,
HessMatrix &  Amat 
)
inlineoverridevirtual

calculate quasi-particle coordinates and Amat after pbyp move

Implements BackflowFunctionBase.

Definition at line 379 of file Backflow_eI_spin.h.

References Backflow_eI_spin< FT >::evaluatePbyP().

383  {
384  evaluatePbyP(P, index[0], newQP, Amat);
385  }
qmcplusplus::Backflow_eI_spin::evaluatePbyP
void evaluatePbyP(const ParticleSet &P, ParticleSet::ParticlePos &newQP, const std::vector< int > &index) override
calculate quasi-particle coordinates after pbyp move
Definition: Backflow_eI_spin.h:348

◆ evaluatePbyP() [4/6]

void evaluatePbyP ( const ParticleSet &  P,
int  iat,
ParticleSet::ParticlePos &  newQP,
HessMatrix &  Amat 
)
inlineoverridevirtual

calculate quasi-particle coordinates and Amat after pbyp move

Implements BackflowFunctionBase.

Definition at line 387 of file Backflow_eI_spin.h.

References APP_ABORT.

388  {
389  APP_ABORT("SoA implementation needed for Backflow_eI_spin::evaluatePbyP")
390  //RealType du, d2u;
391  //const auto& myTable = P.getDistTableAB(myTableIndex_);
392  //int tg = P.GroupID[iat]; //species of this particle
393  //for (int sg = 0; sg < RadFunc.rows(); ++sg)
394  //{
395  // FT* func = RadFunc(sg, tg);
396  // if (func)
397  // {
398  // for (int j = s_offset[sg]; j < s_offset[sg + 1]; ++j)
399  // {
400  // RealType uij = func->evaluate(myTable.Temp[j].r1, du, d2u);
401  // PosType u = (UIJ_temp[j] = uij * myTable.Temp[j].dr1) - UIJ(iat, j);
402  // newQP[iat] += u;
403  // HessType& hess = AIJ_temp[j];
404  // hess = (du * myTable.Temp[j].rinv1) * outerProduct(myTable.Temp[j].dr1, myTable.Temp[j].dr1);
405  // hess[0] += uij;
406  // hess[4] += uij;
407  // hess[8] += uij;
408  // // should I expand this??? Is the compiler smart enough???
409  // Amat(iat, iat) += (hess - AIJ(iat, j));
410  // }
411  // }
412  //}
413  }
APP_ABORT
#define APP_ABORT(msg)
Widely used but deprecated fatal error macros from legacy code.
Definition: AppAbort.h:27

◆ evaluatePbyP() [5/6]

void evaluatePbyP ( const ParticleSet &  P,
ParticleSet::ParticlePos &  newQP,
const std::vector< int > &  index,
GradMatrix &  Bmat,
HessMatrix &  Amat 
)
inlineoverridevirtual

calculate quasi-particle coordinates, Bmat and Amat after pbyp move

Implements BackflowFunctionBase.

Definition at line 415 of file Backflow_eI_spin.h.

References Backflow_eI_spin< FT >::evaluatePbyP().

420  {
421  evaluatePbyP(P, index[0], newQP, Bmat_full, Amat);
422  }
qmcplusplus::Backflow_eI_spin::evaluatePbyP
void evaluatePbyP(const ParticleSet &P, ParticleSet::ParticlePos &newQP, const std::vector< int > &index) override
calculate quasi-particle coordinates after pbyp move
Definition: Backflow_eI_spin.h:348

◆ evaluatePbyP() [6/6]

void evaluatePbyP ( const ParticleSet &  P,
int  iat,
ParticleSet::ParticlePos &  newQP,
GradMatrix &  Bmat,
HessMatrix &  Amat 
)
inlineoverridevirtual

calculate quasi-particle coordinates, Bmat and Amat after pbyp move

Implements BackflowFunctionBase.

Definition at line 424 of file Backflow_eI_spin.h.

References APP_ABORT.

429  {
430  APP_ABORT("SoA implementation needed for Backflow_eI_spin::evaluatePbyP")
431  //RealType du, d2u;
432  //const auto& myTable = P.getDistTableAB(myTableIndex_);
433  //int tg = P.GroupID[iat]; //species of this particle
434  //for (int sg = 0; sg < RadFunc.rows(); ++sg)
435  //{
436  // FT* func = RadFunc(sg, tg);
437  // if (func)
438  // {
439  // for (int j = s_offset[sg]; j < s_offset[sg + 1]; ++j)
440  // {
441  // RealType uij = func->evaluate(myTable.Temp[j].r1, du, d2u);
442  // PosType u = (UIJ_temp[j] = uij * myTable.Temp[j].dr1) - UIJ(iat, j);
443  // newQP[iat] += u;
444  // du *= myTable.Temp[j].rinv1;
445  // HessType& hess = AIJ_temp[j];
446  // hess = du * outerProduct(myTable.Temp[j].dr1, myTable.Temp[j].dr1);
447  // hess[0] += uij;
448  // hess[4] += uij;
449  // hess[8] += uij;
450  // Amat(iat, iat) += (hess - AIJ(iat, j));
451  // BIJ_temp[j] = (d2u + 4.0 * du) * myTable.Temp[j].dr1;
452  // Bmat_full(iat, iat) += (BIJ_temp[j] - BIJ(iat, j));
453  // }
454  // }
455  //}
456  }
APP_ABORT
#define APP_ABORT(msg)
Widely used but deprecated fatal error macros from legacy code.
Definition: AppAbort.h:27

◆ evaluateWithDerivatives()

void evaluateWithDerivatives ( const ParticleSet &  P,
ParticleSet &  QP,
GradMatrix &  Bmat_full,
HessMatrix &  Amat,
GradMatrix &  Cmat,
GradMatrix &  Ymat,
HessArray &  Xmat 
)
inlineoverridevirtual

calculate quasi-particle coordinates, Bmat and Amat calculate derivatives wrt to variational parameters

Implements BackflowFunctionBase.

Definition at line 490 of file Backflow_eI_spin.h.

References APP_ABORT.

497  {
498  APP_ABORT("SoA implementation needed for Backflow_eI_spin::evaluateWithDerivatives")
499  //RealType du, d2u;
500  //const auto& myTable = P.getDistTableAB(myTableIndex_);
501  //for (int sg = 0; sg < RadFunc.rows(); ++sg)
502  //{
503  // for (int iat = s_offset[sg]; iat < s_offset[sg + 1]; ++iat)
504  // {
505  // int nn = myTable.M[iat]; //starting nn for the iat-th source
506  // for (int tg = 0; tg < RadFunc.cols(); ++tg)
507  // {
508  // FT* func = RadFunc(sg, tg);
509  // if (func)
510  // for (int jat = t_offset[tg]; jat < t_offset[tg + 1]; ++jat, ++nn)
511  // {
512  // RealType uij = func->evaluate(myTable.r(nn), du, d2u);
513  // // std::fill(derivs.begin(),derivs.end(),0.0);
514  // int NPrms = func->NumParams;
515  // std::vector<TinyVector<RealType, 3>> derivsju(NPrms);
516  // func->evaluateDerivatives(myTable.r(nn), derivsju);
517  // du *= myTable.rinv(nn);
518  // //PosType u = uij*myTable.dr(nn);
519  // QP.R[jat] += (UIJ(jat, iat) = uij * myTable.dr(nn));
520  // HessType op = outerProduct(myTable.dr(nn), myTable.dr(nn));
521  // HessType& hess = AIJ(jat, iat);
522  // hess = du * op;
523  // hess[0] += uij;
524  // hess[4] += uij;
525  // hess[8] += uij;
526  // Amat(jat, jat) += hess;
527  // // this will create problems with QMC_COMPLEX, because Bmat is ValueType and dr is RealType
528  // //u = (d2u+4.0*du)*myTable.dr(nn);
529  // Bmat_full(jat, jat) += (BIJ(jat, iat) = (d2u + 4.0 * du) * myTable.dr(nn));
530  // //WARNINGL offsetPrms
531  // for (int prm = 0, la = indexOfFirstParam + offsetPrms(sg, tg); prm < NPrms; prm++, la++)
532  // {
533  // Cmat(la, jat) += myTable.dr(nn) * derivsju[prm][0];
534  // Xmat(la, jat, jat) += (derivsju[prm][1] * myTable.rinv(nn)) * op;
535  // Xmat(la, jat, jat)[0] += derivsju[prm][0];
536  // Xmat(la, jat, jat)[4] += derivsju[prm][0];
537  // Xmat(la, jat, jat)[8] += derivsju[prm][0];
538  // Ymat(la, jat) += (derivsju[prm][2] + 4.0 * derivsju[prm][1] * myTable.rinv(nn)) * myTable.dr(nn);
539  // }
540  // }
541  // else
542  // nn += t_offset[tg + 1] - t_offset[tg]; //move forward by the number of particles in the group tg
543  // }
544  // }
545  //}
546  }
APP_ABORT
#define APP_ABORT(msg)
Widely used but deprecated fatal error macros from legacy code.
Definition: AppAbort.h:27

◆ indexOffset()

int indexOffset ( )
inlineoverridevirtual

Implements BackflowFunctionBase.

Definition at line 166 of file Backflow_eI_spin.h.

References Backflow_eI_spin< FT >::Fmask, Backflow_eI_spin< FT >::RadFunc, and Matrix< T, Alloc >::size().

167  {
168  for (int i = 0; i < RadFunc.size(); ++i)
169  if (Fmask(i) == i)
170  return RadFunc(i)->myVars.where(0);
171  return -1;
172  }
qmcplusplus::Matrix::size
size_type size() const
Definition: OhmmsMatrix.h:76

◆ isOptimizable()

bool isOptimizable ( )
inlineoverridevirtual

Implements BackflowFunctionBase.

Definition at line 158 of file Backflow_eI_spin.h.

References Backflow_eI_spin< FT >::Fmask, Backflow_eI_spin< FT >::RadFunc, and Matrix< T, Alloc >::size().

Referenced by Backflow_eI_spin< FT >::reportStatus().

159  {
160  for (int i = 0; i < RadFunc.size(); ++i)
161  if (Fmask(i) == i && RadFunc(i)->isOptimizable())
162  return true;
163  return false;
164  }
qmcplusplus::Matrix::size
size_type size() const
Definition: OhmmsMatrix.h:76

◆ makeClone()

std::unique_ptr<BackflowFunctionBase> makeClone ( ParticleSet &  tqp) const
inlineoverridevirtual

Implements BackflowFunctionBase.

Definition at line 104 of file Backflow_eI_spin.h.

References BackflowFunctionBase::CenterSys, qmcplusplus::clone, BackflowFunctionBase::derivs, BackflowFunctionBase::indexOfFirstParam, BackflowFunctionBase::NumCenters, BackflowFunctionBase::numParams, BackflowFunctionBase::NumTargets, Backflow_eI_spin< FT >::offsetPrms, Backflow_eI_spin< FT >::RadFunc, Matrix< T, Alloc >::rows(), and Backflow_eI_spin< FT >::Spin.

105  {
106  auto clone = std::make_unique<Backflow_eI_spin<FT>>(CenterSys, tqp);
107  clone->resize(NumTargets, NumCenters);
108  clone->indexOfFirstParam = indexOfFirstParam;
109  clone->offsetPrms = offsetPrms;
110  clone->numParams = numParams;
111  clone->derivs = derivs;
112  if (Spin)
113  {
114  for (int sg = 0; sg < RadFunc.rows(); ++sg)
115  for (int tg = 0; tg < RadFunc.rows(); ++tg)
116  if (RadFunc(sg, tg))
117  clone->addFunc(sg, new FT(*RadFunc(sg, tg)), tg);
118  }
119  else
120  {
121  for (int sg = 0; sg < RadFunc.rows(); ++sg)
122  if (RadFunc(sg, 0))
123  clone->addFunc(sg, new FT(*RadFunc(sg, 0)), -1);
124  }
125  return clone;
126  }
qmcplusplus::BackflowFunctionBase::derivs
std::vector< TinyVector< RealType, 3 > > derivs
Definition: BackflowFunctionBase.h:77
qmcplusplus::BackflowFunctionBase::NumTargets
int NumTargets
number of quantum particles
Definition: BackflowFunctionBase.h:71
qmcplusplus::BackflowFunctionBase::NumCenters
int NumCenters
number of centers, e.g., ions
Definition: BackflowFunctionBase.h:69
qmcplusplus::BackflowFunctionBase::CenterSys
ParticleSet & CenterSys
Reference to the center.
Definition: BackflowFunctionBase.h:67
qmcplusplus::Matrix::rows
size_type rows() const
Definition: OhmmsMatrix.h:77

◆ registerData()

void registerData ( WFBufferType &  buf)
inlineoverridevirtual

Implements BackflowFunctionBase.

Definition at line 228 of file Backflow_eI_spin.h.

References PooledMemory< T_scalar, Alloc >::add(), BackflowFunctionBase::AIJ, BackflowFunctionBase::BIJ, BackflowFunctionBase::FirstOfA, BackflowFunctionBase::FirstOfB, BackflowFunctionBase::FirstOfU, BackflowFunctionBase::LastOfA, BackflowFunctionBase::LastOfB, BackflowFunctionBase::LastOfU, BackflowFunctionBase::NumCenters, BackflowFunctionBase::NumTargets, OHMMS_DIM, and BackflowFunctionBase::UIJ.

229  {
230  FirstOfU = &(UIJ(0, 0)[0]);
231  LastOfU = FirstOfU + OHMMS_DIM * NumTargets * NumCenters;
232  FirstOfA = &(AIJ(0, 0)[0]);
233  LastOfA = FirstOfA + OHMMS_DIM * OHMMS_DIM * NumTargets * NumCenters;
234  FirstOfB = &(BIJ(0, 0)[0]);
235  LastOfB = FirstOfB + OHMMS_DIM * NumTargets * NumCenters;
236  buf.add(FirstOfU, LastOfU);
237  buf.add(FirstOfA, LastOfA);
238  buf.add(FirstOfB, LastOfB);
239  }
qmcplusplus::BackflowFunctionBase::NumTargets
int NumTargets
number of quantum particles
Definition: BackflowFunctionBase.h:71
qmcplusplus::BackflowFunctionBase::NumCenters
int NumCenters
number of centers, e.g., ions
Definition: BackflowFunctionBase.h:69
OHMMS_DIM
#define OHMMS_DIM
Definition: config.h:64

◆ reportStatus()

void reportStatus ( std::ostream &  os)
inlineoverridevirtual

Implements BackflowFunctionBase.

Definition at line 128 of file Backflow_eI_spin.h.

References Backflow_eI_spin< FT >::isOptimizable(), Backflow_eI_spin< FT >::myTableIndex_, Backflow_eI_spin< FT >::offsetPrms, Backflow_eI_spin< FT >::RadFunc, and Matrix< T, Alloc >::size().

129  {
130  std::cerr << RadFunc.size() << std::endl;
131  std::cerr << isOptimizable() << std::endl;
132  std::cerr << myTableIndex_ << std::endl;
133  std::cerr << offsetPrms << std::endl;
134  }
qmcplusplus::Backflow_eI_spin::myTableIndex_
const int myTableIndex_
distance table index
Definition: Backflow_eI_spin.h:29
qmcplusplus::Matrix::size
size_type size() const
Definition: OhmmsMatrix.h:76

◆ resetParameters()

void resetParameters ( const opt_variables_type &  active)
inlineoverridevirtual

Implements BackflowFunctionBase.

Definition at line 136 of file Backflow_eI_spin.h.

References Backflow_eI_spin< FT >::Fmask, Backflow_eI_spin< FT >::RadFunc, and Matrix< T, Alloc >::size().

137  {
138  for (int i = 0; i < RadFunc.size(); ++i)
139  if (Fmask(i) == i)
140  RadFunc(i)->resetParameters(active);
141  }
qmcplusplus::Matrix::size
size_type size() const
Definition: OhmmsMatrix.h:76

◆ restore()

void restore ( int  iat,
int  UpdateType 
)
inlineoverridevirtual

Implements BackflowFunctionBase.

Definition at line 221 of file Backflow_eI_spin.h.

References BackflowFunctionBase::AIJ_temp, BackflowFunctionBase::BIJ_temp, and BackflowFunctionBase::UIJ_temp.

222  {
223  UIJ_temp = 0.0;
224  AIJ_temp = 0.0;
225  BIJ_temp = 0.0;
226  }

Member Data Documentation

◆ Fmask

Matrix<int> Fmask

Definition at line 34 of file Backflow_eI_spin.h.

Referenced by Backflow_eI_spin< FT >::addFunc(), Backflow_eI_spin< FT >::Backflow_eI_spin(), Backflow_eI_spin< FT >::checkInVariables(), Backflow_eI_spin< FT >::checkOutVariables(), Backflow_eI_spin< FT >::indexOffset(), Backflow_eI_spin< FT >::isOptimizable(), and Backflow_eI_spin< FT >::resetParameters().

◆ myTableIndex_

const int myTableIndex_
private

distance table index

Definition at line 29 of file Backflow_eI_spin.h.

Referenced by Backflow_eI_spin< FT >::reportStatus().

◆ offsetPrms

Matrix<int> offsetPrms

Definition at line 35 of file Backflow_eI_spin.h.

Referenced by Backflow_eI_spin< FT >::Backflow_eI_spin(), Backflow_eI_spin< FT >::makeClone(), and Backflow_eI_spin< FT >::reportStatus().

◆ RadFunc

Matrix<FT*> RadFunc

Definition at line 33 of file Backflow_eI_spin.h.

Referenced by Backflow_eI_spin< FT >::addFunc(), Backflow_eI_spin< FT >::Backflow_eI_spin(), Backflow_eI_spin< FT >::checkInVariables(), Backflow_eI_spin< FT >::checkOutVariables(), Backflow_eI_spin< FT >::indexOffset(), Backflow_eI_spin< FT >::isOptimizable(), Backflow_eI_spin< FT >::makeClone(), Backflow_eI_spin< FT >::reportStatus(), Backflow_eI_spin< FT >::resetParameters(), and Backflow_eI_spin< FT >::~Backflow_eI_spin().

◆ s_offset

std::vector<int> s_offset

index offset for the source particles

The loop over the particles is replaced by a double loop as for(int sg=0;sg<F.rows();++sg) for(int s=s_offset[sg]; s<s_offset[sg+1];++s)

Definition at line 42 of file Backflow_eI_spin.h.

Referenced by Backflow_eI_spin< FT >::Backflow_eI_spin().

◆ Spin

bool Spin

Definition at line 32 of file Backflow_eI_spin.h.

Referenced by Backflow_eI_spin< FT >::addFunc(), and Backflow_eI_spin< FT >::makeClone().

◆ t_offset

std::vector<int> t_offset

index offset for the target particles

The loop over the particles is replaced by a double loop as for(int tg=0;tg<F.cols();++tg) for(int t=t_offset[tg]; t<t_offset[tg+1];++t)

Definition at line 49 of file Backflow_eI_spin.h.

Referenced by Backflow_eI_spin< FT >::Backflow_eI_spin().

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