QMCPACK
EinsplineSpinorSetBuilder.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) 2016 Jeongnim Kim and QMCPACK developers.
6 //
7 // File developed by: Raymond Clay III, rclay@sandia.gov, Sandia National Laboratories
8 //
9 // File created by: Raymond Clay III, rclay@sandia.gov, Sandia National Laboratories
10 //////////////////////////////////////////////////////////////////////////////////////
11 
12 
13 /** @file EinsplineSpinorSetBuilder.h
14  *
15  * Derives EinsplineSetBuilder. Overrides the createSPOSetFromXML method to read an up and down channel from hdf5
16  * and then construct an appropriate einspline spinor set object.
17  *
18  */
19 #ifndef QMCPLUSPLUS_EINSPLINE_SPINORSET_BUILDER_H
20 #define QMCPLUSPLUS_EINSPLINE_SPINORSET_BUILDER_H
21 
24 class Communicate;
25 
26 namespace qmcplusplus
27 {
28 
30 {
31  using PSetMap = std::map<std::string, const std::unique_ptr<ParticleSet>>;
32 
33 public:
34  ///constructor
35  EinsplineSpinorSetBuilder(ParticleSet& p, const PSetMap& psets, Communicate* comm, xmlNodePtr cur)
36  : EinsplineSetBuilder(p, psets, comm, cur){};
37 
38  ///destructor
40 
41  /** initialize the Antisymmetric wave function for electrons
42  * @param cur the current xml node
43  */
44  std::unique_ptr<SPOSet> createSPOSetFromXML(xmlNodePtr cur) override;
45 };
46 
47 } // namespace qmcplusplus
48 
49 
50 #endif
helper functions for EinsplineSetBuilder
Definition: Configuration.h:43
Builder class for einspline-based SPOSet objects.
Wrapping information on parallelism.
Definition: Communicate.h:68
Specialized paritlce class for atomistic simulations.
Definition: ParticleSet.h:55
Declaration of a base class of SPOSet Builders.
EinsplineSpinorSetBuilder(ParticleSet &p, const PSetMap &psets, Communicate *comm, xmlNodePtr cur)
constructor
std::map< std::string, const std::unique_ptr< ParticleSet > > PSetMap
std::unique_ptr< SPOSet > createSPOSetFromXML(xmlNodePtr cur) override
initialize the Antisymmetric wave function for electrons