QMCPACK
FakeSPO.h
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1 //////////////////////////////////////////////////////////////////////////////////////
2 // This file is distributed under the University of Illinois/NCSA Open Source License.
3 // See LICENSE file in top directory for details.
4 //
5 // Copyright (c) 2020 QMCPACK developers.
6 //
7 // File developed by: Mark Dewing, mdewing@anl.gov, Argonne National Laboratory
8 //
9 // File created by: Mark Dewing, mdewing@anl.gov, Argonne National Laboratory
10 //////////////////////////////////////////////////////////////////////////////////////
11 
12 
13 #ifndef QMCPLUSPLUS_FAKESPO_H
14 #define QMCPLUSPLUS_FAKESPO_H
15 
17 
18 namespace qmcplusplus
19 {
20 
21 class FakeSPO : public SPOSet
22 {
23 public:
28 
30 
31  FakeSPO();
32  ~FakeSPO() override {}
33 
34  std::string getClassName() const override { return "FakeSPO"; }
35 
36  std::unique_ptr<SPOSet> makeClone() const override;
37  virtual void report() {}
38  void setOrbitalSetSize(int norbs) override;
39 
40  void evaluateValue(const ParticleSet& P, int iat, ValueVector& psi) override;
41 
42  void evaluateVGL(const ParticleSet& P, int iat, ValueVector& psi, GradVector& dpsi, ValueVector& d2psi) override;
43 
44  void evaluate_notranspose(const ParticleSet& P,
45  int first,
46  int last,
47  ValueMatrix& logdet,
48  GradMatrix& dlogdet,
49  ValueMatrix& d2logdet) override;
50 };
51 
52 } // namespace qmcplusplus
53 #endif
base class for Single-particle orbital sets
Definition: SPOSet.h:46
Matrix< ValueType > v2
Definition: FakeSPO.h:27
virtual void report()
Definition: FakeSPO.h:37
helper functions for EinsplineSetBuilder
Definition: Configuration.h:43
void evaluateValue(const ParticleSet &P, int iat, ValueVector &psi) override
evaluate the values of this single-particle orbital set
Definition: FakeSPO.cpp:85
std::string getClassName() const override
return class name
Definition: FakeSPO.h:34
SPOSet::GradVector gv
Definition: FakeSPO.h:29
OrbitalSetTraits< ValueType >::ValueMatrix ValueMatrix
Definition: SPOSet.h:50
void setOrbitalSetSize(int norbs) override
set the OrbitalSetSize
Definition: FakeSPO.cpp:83
OrbitalSetTraits< ValueType >::ValueVector ValueVector
OrbitalSetTraits< ValueType >::GradMatrix GradMatrix
Definition: SPOSet.h:52
Specialized paritlce class for atomistic simulations.
Definition: ParticleSet.h:55
std::unique_ptr< SPOSet > makeClone() const override
make a clone of itself every derived class must implement this to have threading working correctly...
Definition: FakeSPO.cpp:81
~FakeSPO() override
Definition: FakeSPO.h:32
Matrix< ValueType > a2
Definition: FakeSPO.h:25
void evaluateVGL(const ParticleSet &P, int iat, ValueVector &psi, GradVector &dpsi, ValueVector &d2psi) override
evaluate the values, gradients and laplacians of this single-particle orbital set ...
Definition: FakeSPO.cpp:98
OrbitalSetTraits< ValueType >::GradVector GradVector
Definition: SPOSet.h:51
void evaluate_notranspose(const ParticleSet &P, int first, int last, ValueMatrix &logdet, GradMatrix &dlogdet, ValueMatrix &d2logdet) override
evaluate the values, gradients and laplacians of this single-particle orbital for [first...
Definition: FakeSPO.cpp:118
Vector< ValueType > v
Definition: FakeSPO.h:26
Matrix< ValueType > a
Definition: FakeSPO.h:24