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LatticeParser Class Reference
+ Collaboration diagram for LatticeParser:

Public Member Functions

 LatticeParser (ParticleLayout &lat)
 
bool put (xmlNodePtr cur)
 

Private Types

using ParticleLayout = PtclOnLatticeTraits::ParticleLayout
 

Private Attributes

ParticleLayout & ref_
 

Detailed Description

Definition at line 23 of file LatticeIO.h.

Member Typedef Documentation

◆ ParticleLayout

using ParticleLayout = PtclOnLatticeTraits::ParticleLayout
private

Definition at line 25 of file LatticeIO.h.

Constructor & Destructor Documentation

◆ LatticeParser()

LatticeParser ( ParticleLayout &  lat)
inline

Definition at line 29 of file LatticeIO.h.

29 : ref_(lat) {}
qmcplusplus::LatticeParser::ref_
ParticleLayout & ref_
Definition: LatticeIO.h:26

Member Function Documentation

◆ put()

bool put ( xmlNodePtr  cur)

Definition at line 32 of file LatticeIO.cpp.

References OhmmsAttributeSet::add(), qmcplusplus::app_log(), qmcplusplus::app_summary(), CrystalLattice< T, D >::BoxBConds, qmcplusplus::ewaldref::DIM, LRCoulombSingleton::ESLER, LRCoulombSingleton::EWALD, HEGGrid< T >::getCellLength(), HEGGrid< T >::getNumberOfKpoints(), HEGGrid< T >::getShellIndex(), getXMLAttributeValue(), LRCoulombSingleton::isQuasi2D(), qmcplusplus::lowerCase(), LRCoulombSingleton::NATOLI, OHMMS_DIM, OhmmsAttributeSet::put(), putContent(), LRCoulombSingleton::QUASI2D, LatticeParser::ref_, CrystalLattice< T, D >::set(), CrystalLattice< T, D >::SimulationCellRadius, TinyVector< T, D >::Size, LRCoulombSingleton::STRICT2D, qmcplusplus::SUPERCELL_OPEN, qmcplusplus::SUPERCELL_SLAB, CrystalLattice< T, D >::SuperCellEnum, LRCoulombSingleton::this_lr_type, CrystalLattice< T, D >::VacuumScale, and CrystalLattice< T, D >::WignerSeitzRadius.

Referenced by qmcplusplus::parse_pbc_fcc_lattice(), qmcplusplus::parse_pbc_lattice(), ParticleSetPool::readSimulationCellXML(), qmcplusplus::TEST_CASE(), qmcplusplus::test_LCAO_DiamondC_2x1x1_cplx(), and qmcplusplus::test_LCAO_DiamondC_2x1x1_real().

33 {
34  const int DIM = ParticleLayout::SingleParticlePos::Size;
35  double a0 = 1.0;
36  double rs = -1.0;
37  int nptcl = 0;
38  int nsh = 0; //for backwards compatibility w/ odd heg initialization style
39  int pol = 0;
40  using SingleParticleIndex = ParticleLayout::SingleParticleIndex;
41  TinyVector<std::string, DIM> bconds("p");
42 
43  Tensor<OHMMS_PRECISION_FULL, DIM> lattice_in;
44  bool lattice_defined = false;
45  bool bconds_defined = false;
46  int boxsum = 0;
47 
48  app_summary() << std::endl;
49  app_summary() << " Lattice" << std::endl;
50  app_summary() << " -------" << std::endl;
51  cur = cur->xmlChildrenNode;
52  while (cur != NULL)
53  {
54  std::string cname((const char*)cur->name);
55  if (cname == "parameter")
56  {
57  const std::string aname(getXMLAttributeValue(cur, "name"));
58  if (aname == "scale")
59  {
60  putContent(a0, cur);
61  }
62  else if (aname == "lattice")
63  {
64  const std::string units_prop(getXMLAttributeValue(cur, "units"));
65  if (!units_prop.empty() && units_prop != "bohr")
66  {
67  std::ostringstream err_msg;
68  err_msg << "LatticeParser::put. Only atomic units (bohr) supported for lattice units. Input file uses: "
69  << units_prop;
70  throw UniformCommunicateError(err_msg.str());
71  }
72 
73  putContent(lattice_in, cur);
74  lattice_defined = true;
75  //putContent(ref_.R,cur);
76  }
77  else if (aname == "bconds")
78  {
79  putContent(bconds, cur);
80  bconds_defined = true;
81  for (int idir = 0; idir < DIM; idir++)
82  {
83  char b = bconds[idir][0];
84  if (b == 'n' || b == 'N')
85  {
86  ref_.BoxBConds[idir] = false;
87  }
88  else if (b == 'p' || b == 'P')
89  {
90  ref_.BoxBConds[idir] = true;
91  boxsum++;
92  }
93  else
94  {
95  std::ostringstream err_msg;
96  err_msg << "LatticeParser::put. Unknown label '" + bconds[idir] +
97  "' used for periodicity. Only 'p', 'P', 'n' and 'N' are valid!";
98  throw UniformCommunicateError(err_msg.str());
99  }
100 
101  // Protect BCs which are not implemented.
102  if (idir > 0 && !ref_.BoxBConds[idir - 1] && ref_.BoxBConds[idir])
103  {
104  std::ostringstream err_msg;
105  err_msg
106  << "LatticeParser::put. In \"bconds\", non periodic directions must be placed after the periodic ones.";
107  throw UniformCommunicateError(err_msg.str());
108  }
109  }
110  }
111  else if (aname == "vacuum")
112  {
113  putContent(ref_.VacuumScale, cur);
114  }
115  else if (aname == "LR_dim_cutoff")
116  {
117  putContent(ref_.LR_dim_cutoff, cur);
118  }
119  else if (aname == "ewald_grid")
120  {
121  putContent(ref_.num_ewald_grid_points, cur);
122  }
123  else if (aname == "LR_handler")
124  {
125  std::string handler_type("opt_breakup");
126  //This chops whitespace so the simple str == comparisons work
127  putContent(handler_type, cur);
128  handler_type = lowerCase(handler_type);
129  if (handler_type == "ewald")
130  LRCoulombSingleton::this_lr_type = LRCoulombSingleton::EWALD;
131  else if (handler_type == "opt_breakup")
132  LRCoulombSingleton::this_lr_type = LRCoulombSingleton::ESLER;
133  else if (handler_type == "opt_breakup_original")
134  LRCoulombSingleton::this_lr_type = LRCoulombSingleton::NATOLI;
135  else if (handler_type == "ewald_strict2d")
136  {
137  LRCoulombSingleton::this_lr_type = LRCoulombSingleton::STRICT2D;
138  ref_.ndim = 2;
139  }
140  else if (handler_type == "ewald_quasi2d")
141  LRCoulombSingleton::this_lr_type = LRCoulombSingleton::QUASI2D;
142  else
143  throw UniformCommunicateError("LatticeParser::put. Long range breakup handler not recognized.");
144  }
145  else if (aname == "LR_tol")
146  {
147  putContent(ref_.LR_tol, cur);
148  }
149  else if (aname == "rs")
150  {
151  lattice_defined = true;
152  OhmmsAttributeSet rAttrib;
153  rAttrib.add(nptcl, "condition");
154  rAttrib.add(pol, "polarized");
155  rAttrib.add(nsh, "shell");
156  rAttrib.put(cur);
157  putContent(rs, cur);
158  }
159  else if (aname == "nparticles")
160  {
161  putContent(nptcl, cur);
162  }
163  }
164  cur = cur->next;
165  }
166 
167  // checking boundary conditions
168  if (lattice_defined)
169  {
170  if (!bconds_defined)
171  {
172  app_log() << " Lattice is specified but boundary conditions are not. Assuming PBC." << std::endl;
173  ref_.BoxBConds = true;
174  }
175  }
176  else if (boxsum == 0)
177  app_log() << " Lattice is not specified for the Open BC. Add a huge box." << std::endl;
178  else
179  throw UniformCommunicateError("LatticeParser::put. Mixed boundary is supported only when a lattice is specified!");
180 
181  //special heg processing
182  if (rs > 0.0)
183  {
184  HEGGrid<ParticleLayout::Scalar_t> heg(ref_);
185  if (pol == 0)
186  {
187  if (nsh > 0)
188  nptcl = 2 * heg.getNumberOfKpoints(nsh);
189  else
190  nsh = heg.getShellIndex(nptcl / 2);
191  }
192  else
193  { // spin polarized
194  if (nsh > 0)
195  nptcl = heg.getNumberOfKpoints(nsh);
196  else
197  nsh = heg.getShellIndex(nptcl);
198  }
199  ParticleLayout::Scalar_t acubic = heg.getCellLength(nptcl, rs);
200  app_log() << " " << OHMMS_DIM << "D HEG system"
201  << "\n rs = " << rs;
202  if (pol == 0)
203  {
204  app_log() << "\n number of up particles = " << nptcl / 2 << "\n number of dn particles = " << nptcl / 2;
205  }
206  else
207  {
208  app_log() << "\n number of up particles = " << nptcl;
209  }
210  app_log() << "\n filled kshells = " << nsh << "\n lattice constant = " << acubic << " bohr"
211  << std::endl;
212  lattice_in = 0.0;
213  for (int idim = 0; idim < DIM; idim++)
214  lattice_in(idim, idim) = acubic;
215  a0 = 1.0;
216  }
217 
218  if (lattice_defined)
219  {
220  lattice_in *= a0;
221  ref_.set(lattice_in);
222  }
223 
224  if (ref_.SuperCellEnum != SUPERCELL_SLAB && LRCoulombSingleton::isQuasi2D())
225  throw UniformCommunicateError("LatticeParser::put. Quasi 2D Ewald only works with boundary condition 'p p n'!");
226 
227  if (ref_.SuperCellEnum == SUPERCELL_OPEN)
228  ref_.WignerSeitzRadius = ref_.SimulationCellRadius;
229 
230  std::string unit_name = "bohr";
231  app_log() << std::fixed;
232  app_log() << " Simulation cell radius = " << ref_.SimulationCellRadius << " " << unit_name << std::endl;
233  app_log() << " Wigner-Seitz cell radius = " << ref_.WignerSeitzRadius << " " << unit_name << std::endl;
234  app_log() << std::endl;
235 
236  return lattice_defined;
237 }
qmcplusplus::CrystalLattice::set
void set(const Tensor< TT, D > &lat)
set the lattice vector from the command-line options
Definition: CrystalLattice.cpp:43
qmcplusplus::CrystalLattice::SuperCellEnum
int SuperCellEnum
supercell enumeration
Definition: CrystalLattice.h:79
qmcplusplus::LatticeParser::ref_
ParticleLayout & ref_
Definition: LatticeIO.h:26
qmcplusplus::app_log
std::ostream & app_log()
Definition: OutputManager.h:65
qmcplusplus::app_summary
std::ostream & app_summary()
Definition: OutputManager.h:63
OhmmsAttributeSet::put
bool put(xmlNodePtr cur)
assign attributes to the set
Definition: AttributeSet.h:55
qmcplusplus::CrystalLattice::VacuumScale
T VacuumScale
The scale factor for adding vacuum.
Definition: CrystalLattice.h:83
OHMMS_DIM
#define OHMMS_DIM
Definition: config.h:64
qmcplusplus::CrystalLattice::BoxBConds
TinyVector< int, D > BoxBConds
The boundary condition in each direction.
Definition: CrystalLattice.h:81
OhmmsAttributeSet
class to handle a set of attributes of an xmlNode
Definition: AttributeSet.h:24
qmcplusplus::lowerCase
std::string lowerCase(const std::string_view s)
++17
Definition: ModernStringUtils.cpp:22
getXMLAttributeValue
std::string getXMLAttributeValue(const xmlNodePtr cur, const std::string_view name)
get the value string for attribute name if name is unfound in cur you get an empty string back this i...
Definition: XMLParsingString.cpp:19
putContent
bool putContent(T &a, xmlNodePtr cur)
replaces a&#39;s value with the first "element" in the "string" returned by XMLNodeString{cur}.
Definition: libxmldefs.h:88
qmcplusplus::CrystalLattice::SimulationCellRadius
Scalar_t SimulationCellRadius
simulation cell radii
Definition: CrystalLattice.h:91
qmcplusplus::CrystalLattice::WignerSeitzRadius
Scalar_t WignerSeitzRadius
Wigner-Seitz cell radius.
Definition: CrystalLattice.h:89
OhmmsAttributeSet::add
void add(PDT &aparam, const std::string &aname, std::vector< PDT > candidate_values={}, TagStatus status=TagStatus::OPTIONAL)
add a new attribute
Definition: AttributeSet.h:42
qmcplusplus::LRCoulombSingleton::isQuasi2D
static bool isQuasi2D()
return true if quasi 2D is selected
Definition: LRCoulombSingleton.h:58
qmcplusplus::CrystalLattice::SingleParticleIndex
TinyVector< int, D > SingleParticleIndex
the type of a D-dimensional index vector
Definition: CrystalLattice.h:71
qmcplusplus::CrystalLattice::Scalar_t
T Scalar_t
the type of scalar
Definition: CrystalLattice.h:67

Member Data Documentation

◆ ref_

ParticleLayout& ref_
private

Definition at line 26 of file LatticeIO.h.

Referenced by LatticeParser::put().

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