MADNESS 0.10.1
CalculationParameters.h
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1/*
2 This file is part of MADNESS.
3
4 Copyright (C) 2007,2010 Oak Ridge National Laboratory
5
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22 Robert J. Harrison
23 Oak Ridge National Laboratory
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27 email: harrisonrj@ornl.gov
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32 $Id$
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34
35/// \file CalculationParameters
36/// \brief solution parameters for SCF calculations
37
38
39
40#ifndef MADNESS_CHEM_CALCULATIONPARAMETERS_H__INCLUDED
41#define MADNESS_CHEM_CALCULATIONPARAMETERS_H__INCLUDED
42
47
48
49namespace madness {
50
52 static constexpr char const* tag = "dft";
53
55
57 read_input_and_commandline_options(world, parser, "dft");
58 // convenience option -- needs to be moved to the MolecularOptimizer class
59 if (parser.key_exists("optimize")) set_user_defined_value("gopt",true);
60 std::string inputfile=parser.value("input");
62 if (prefix!="input") set_derived_value("prefix",prefix);
63 }
64
65 /// ctor reading out the input file
67
68 initialize<std::string>("prefix","mad","prefixes your output/restart/json/plot/etc files");
69 initialize<double>("charge",0.0,"total molecular charge");
70 initialize<std::string> ("xc","hf","XC input line");
71 initialize<std::string> ("hfexalg","multiworld_row","hf exchange algorithm: choose from multiworld, multiworld_row (default), smallmem, largemem");
72 initialize<double>("smear",0.0,"smearing parameter");
73 initialize<double>("econv",1.e-5,"energy convergence");
74 initialize<double>("dconv",1.e-4,"density convergence");
75 initialize<std::vector<std::string> >("convergence_criteria",{"bsh_residual","total_energy"},"possible values are: bsh_residual, total_energy, each_energy, density");
76 initialize<int> ("k",-1,"polynomial order");
77 initialize<double>("l",20,"user coordinates box size");
78 initialize<std::string>("deriv","abgv","derivative method",{"abgv","bspline","ble"});
79 initialize<std::string>("dft_deriv","abgv","derivative method for gga potentials",{"abgv","bspline","ble"});
80 initialize<double>("maxrotn",0.25,"step restriction used in autoshift algorithm");
81 initialize<int> ("nvalpha",0,"number of alpha virtuals to compute");
82 initialize<int> ("nvbeta",0,"number of beta virtuals to compute");
83 initialize<int> ("nopen",0,"number of unpaired electrons = nalpha-nbeta");
84 initialize<int> ("maxiter",25,"maximum number of iterations");
85 initialize<int> ("nio",1,"no. of io servers to use");
86 initialize<bool> ("spin_restricted",true,"true if spin restricted");
87 initialize<int> ("plotlo",0,"range of MOs to print (for both spins if polarized");
88 initialize<int> ("plothi",-1,"range of MOs to print (for both spins if polarized");
89 initialize<bool> ("plotdens",false,"If true print the density at convergence");
90 initialize<bool> ("plotcoul",false,"If true plot the total coulomb potential at convergence");
91 initialize<std::string> ("localize","new","localization method",{"pm","boys","new","canon"});
92 initialize<std::string> ("pointgroup","c1","use point (sub) group symmetry if not localized",{"c1","c2","ci","cs","c2v","c2h","d2","d2h"});
93 initialize<bool> ("restart",false,"if true restart from orbitals on disk");
94 initialize<bool> ("restartao",false,"if true restart from orbitals projected into AO basis (STO3G) on disk");
95 initialize<bool> ("no_compute",false,"if true use orbitals on disk, set value to computed");
96 initialize<bool> ("save",true,"if true save orbitals to disk");
97 initialize<int> ("maxsub",10,"size of iterative subspace ... set to 0 or 1 to disable");
98 initialize<double> ("orbitalshift",0.0,"scf orbital shift: shift the occ orbitals to lower energies");
99 initialize<int> ("npt_plot",101,"no. of points to use in each dim for plots");
100// initialize<Tensor<double> > ("plot_cell",Tensor<double>(),"lo hi in each dimension for plotting (default is all space)");
101 initialize<std::vector<double> > ("plot_cell",std::vector<double>(),"lo hi in each dimension for plotting (default is all space)");
102 initialize<std::string> ("aobasis","6-31g","AO basis used for initial guess (6-31gss, 6-31g, 3-21g, sto-6g, sto-3g)");
103 initialize<bool> ("derivatives",false,"if true calculate nuclear derivatives");
104 initialize<bool> ("dipole",false,"if true calculate dipole moment");
105 initialize<bool> ("conv_only_dens",false,"if true remove bsh_residual from convergence criteria (deprecated)");
106 initialize<bool> ("psp_calc",false,"pseudopotential calculation for all atoms");
107 initialize<std::string> ("pcm_data","none","do a PCM (solvent) calculation");
108 initialize<std::string> ("ac_data","none","do a calculation with asymptotic correction (see ACParameters class in chem/AC.h for details)");
109 initialize<bool> ("pure_ae",true,"pure all electron calculation with no pseudo-atoms");
110 initialize<int> ("print_level",3,"0: no output; 1: final energy; 2: iterations; 3: timings; 10: debug");
111 initialize<std::string> ("molecular_structure","inputfile","where to read the molecule from: inputfile or name from the library");
112
113 // Next list inferred parameters
114 initialize<int> ("nalpha",-1,"number of alpha spin electrons");
115 initialize<int> ("nbeta",-1,"number of beta spin electrons");
116 initialize<int> ("nmo_alpha",-1,"number of alpha spin molecular orbitals");
117 initialize<int> ("nmo_beta",-1,"number of beta spin molecular orbitals");
118 initialize<double> ("lo",1.e-10,"smallest length scale we need to resolve");
119 initialize<std::vector<double> > ("protocol",{1.e-4,1.e-6},"calculation protocol");
120
121 // geometry optimization parameters
122 // @TODO: need to be moved to molecular optimizer class
123 initialize<bool> ("gopt",false,"geometry optimizer");
124 initialize<double> ("gtol",1.e-4,"geometry tolerance");
125 initialize<bool> ("gtest",false,"geometry tolerance");
126 initialize<double> ("gval",1.e-5,"value precision");
127 initialize<double> ("gprec",1.e-4,"gradient precision");
128 initialize<int> ("gmaxiter",20,"optimization maxiter");
129 initialize<bool> ("ginitial_hessian",false,"compute inital hessian for optimization");
130 initialize<std::string> ("algopt","bfgs","algorithm used for optimization",{"bfgs","cg"});
131 initialize<int> ("nv_factor",1,"factor to multiply number of virtual orbitals with when automatically decreasing nvirt");
132 initialize<int> ("vnucextra",2,"load balance parameter for nuclear pot");
133 initialize<int> ("loadbalparts",2,"??");
134
135 //Keyword to use nwchem output for initial guess
136 initialize<std::string> ("nwfile","none","Base name of nwchem output files (.out and .movecs extensions) to read from");
137
138 }
139
140 std::string get_tag() const override {
141 return tag;
142 }
143
144 public:
146
147 std::string prefix() const {return get<std::string>("prefix");}
148
149 double econv() const {return get<double>("econv");}
150 double dconv() const {return get<double>("dconv");}
151
152 bool converge_density() const {
153 std::vector<std::string> criteria=get<std::vector<std::string> >("convergence_criteria");
154 return std::find(criteria.begin(),criteria.end(),"density")!=criteria.end();
155 }
157 std::vector<std::string> criteria=get<std::vector<std::string> >("convergence_criteria");
158 return std::find(criteria.begin(),criteria.end(),"bsh_residual")!=criteria.end();
159 }
161 std::vector<std::string> criteria=get<std::vector<std::string> >("convergence_criteria");
162 return std::find(criteria.begin(),criteria.end(),"total_energy")!=criteria.end();
163 }
164 bool converge_each_energy() const {
165 std::vector<std::string> criteria=get<std::vector<std::string> >("convergence_criteria");
166 return std::find(criteria.begin(),criteria.end(),"each_energy")!=criteria.end();
167 }
168
169 int nopen() const {return get<int>("nopen");}
170 int nalpha() const {return get<int>("nalpha");}
171 int nbeta() const {return get<int>("nbeta");}
172
173 int nvalpha() const {return get<int>("nvalpha");}
174 int nvbeta() const {return get<int>("nvbeta");}
175 int nv_factor() const {return get<int>("nv_factor");}
176
177 int nmo_alpha() const {return get<int>("nmo_alpha");}
178 int nmo_beta() const {return get<int>("nmo_beta");}
179
180 bool have_beta() const {return (nbeta()>0) and (not spin_restricted());}
181
182 bool spin_restricted() const {return get<bool>("spin_restricted");}
183 bool no_compute() const {return get<bool>("no_compute");}
184
185 double lo() const {return get<double>("lo");}
186 double L() const {return get<double>("l");}
187 int k() const {return get<int>("k");}
188
189 std::string localize_method() const {return get<std::string>("localize");}
190 bool do_localize() const {return (localize_method()!="canon");}
191 bool localize_pm() const {return (localize_method()=="pm");}
192
193 std::string pointgroup() const {return get<std::string>("pointgroup");}
194 bool do_symmetry() const {return (pointgroup()!="c1");}
195 double charge() const {return get<double>("charge");}
196 int print_level() const {return get<int>("print_level");}
197
198 int maxiter() const {return get<int>("maxiter");}
199 double orbitalshift() const {return get<double>("orbitalshift");}
200
201 std::string deriv() const {return get<std::string>("deriv");}
202 std::string dft_deriv() const {return get<std::string>("dft_deriv");}
203 std::string pcm_data() const {return get<std::string>("pcm_data");}
204 std::string ac_data() const {return get<std::string>("ac_data");}
205 std::string xc() const {return get<std::string>("xc");}
206 std::string hfexalg() const {return get<std::string>("hfexalg");}
207
208 std::string aobasis() const {return get<std::string>("aobasis");}
209
210 std::vector<double> protocol() const {return get<std::vector<double> >("protocol");}
211 bool save() const {return get<bool>("save");}
212 bool restart() const {return get<bool>("restart");}
213 bool restartao() const {return get<bool>("restartao");}
214 bool restart_cphf() const {return get<bool>("restart_cphf");}
215
216 int maxsub() const {return get<int>("maxsub");}
217 double maxrotn() const {return get<double>("maxrotn");}
218
219 int vnucextra() const {return get<int>("vnucextra");}
220 int loadbalparts() const {return get<int>("loadbalparts");}
221
222
223 bool derivatives() const {return get<bool>("derivatives");}
224 bool dipole() const {return get<bool>("dipole");}
225
226 bool gopt() const {return get<bool>("gopt");}
227 std::string algopt() const {return get<std::string>("algopt");}
228 int gmaxiter() const {return get<int>("gmaxiter");}
229 double gtol() const {return get<double>("gtol");}
230 double gval() const {return get<double>("gval");}
231 double gprec() const {return get<double>("gprec");}
232 bool ginitial_hessian() const {return get<bool>("ginitial_hessian");}
233
234 std::string nwfile() const {return get<std::string>("nwfile");}
235
237 std::vector<double> vcell=get<std::vector<double> >("plot_cell");
238 if (vcell.size()==0) return Tensor<double>();
239 Tensor<double> cell(3,2);
240 cell(0,0)=vcell[0];
241 cell(0,1)=vcell[1];
242 cell(1,0)=vcell[2];
243 cell(1,1)=vcell[3];
244 cell(2,0)=vcell[4];
245 cell(2,1)=vcell[5];
246 return cell;
247 }
248
249
251
252 for (size_t iatom = 0; iatom < molecule.natom(); iatom++) {
253 if (molecule.get_pseudo_atom(iatom)){
254 set_derived_value("pure_ae",false);
255 continue;
256 }
257 }
258 set_derived_value("aobasis",molecule.guess_file());;
259 const int n_core = molecule.n_core_orb_all();
260
261
262 std::vector<double> proto=get<std::vector<double> >("protocol");
263 // No ... The accuracy of computation is INDEPENDENT of the convergence requirement
264 // --- actually need more precision than convergence threshold in order to have
265 // variational principle working and for robust convergence
266 //proto.back()=get<double>("econv");
267 set_derived_value("protocol",proto);
268 // No ... the energy is variational! Don't need more accuracy in dconv --- in fact the opposite is true.
269 // set_derived_value("dconv",sqrt(get<double>("econv"))*0.1);
270
271 double z = molecule.total_nuclear_charge();
272 const double charge=get<double>("charge");
273 int nelec = int(z - charge - n_core*2);
274 if (fabs(nelec+charge+n_core*2-z) > 1e-6) {
275 error("non-integer number of electrons?", nelec+charge+n_core*2-z);
276 }
277
278 set_derived_value("nalpha",(nelec + nopen())/2);
279 set_derived_value("nbeta",(nelec - nopen())/2);
280
281 if (nalpha() < 0) error("negative number of alpha electrons?", nalpha());
282 if (nbeta() < 0) error("negative number of beta electrons?", nbeta());
283 if ((nalpha()+nbeta()) != nelec) error("nalpha+nbeta != nelec", nalpha()+nbeta());
284 if (nalpha() != nbeta()) set_derived_value("spin_restricted",false);
285
286 set_derived_value("nmo_alpha",nalpha() + nvalpha());
287 set_derived_value("nmo_beta",nbeta() + nvbeta());
288
289 // Unless overridden by the user use a cell big enough to
290 // have exp(-sqrt(2*I)*r) decay to 1e-6 with I=1ev=0.037Eh
291 // --> need 50 a.u. either side of the molecule
292 set_derived_value("l",molecule.bounding_cube() + 50.0);
293
294 //set_derived_value("lo",molecule.smallest_length_scale());
295
296 // set highest possible point group for symmetry
297 if (do_localize()) set_derived_value("pointgroup",std::string("c1"));
298 else set_derived_value("pointgroup",molecule.get_pointgroup());
299
300 // above two lines will not override user input, so check input is sane
301 if (do_localize() and do_symmetry()) {
302 error("\n\nsymmetry and localization cannot be used at the same time\n"
303 "switch from local to canonical orbitals (keyword canon)\n\n");
304 }
305
306 //NWChem interface doesn't support geometry optimization
307 if (get<bool>("gopt") && nwfile() != "none") error("NWchem initialization only supports single point energy calculations.");
308
309 //NWChem only supports Boys localization (or canonical)
310 if (nwfile() != "none") {
311 set_derived_value("localize",std::string("boys"));
312 //Error if user requested something other than Boys
313 if(localize_method() != "boys" and localize_method() != "canon") error("NWchem initialization only supports Boys localization");
314 }
315 }
316};
317
318
319} // namespace madness
320
321#endif /* MADNESS_CHEM_CALCULATIONPARAMETERS_H__INCLUDED */
Definition molecule.h:129
class for holding the parameters for calculation
Definition QCCalculationParametersBase.h:294
virtual void read_input_and_commandline_options(World &world, const commandlineparser &parser, const std::string tag)
Definition QCCalculationParametersBase.h:330
void set_user_defined_value(const std::string &key, const T &value)
Definition QCCalculationParametersBase.h:521
void set_derived_value(const std::string &key, const T &value)
Definition QCCalculationParametersBase.h:408
A tensor is a multidimensional array.
Definition tensor.h:317
A parallel world class.
Definition world.h:132
Namespace for all elements and tools of MADNESS.
Definition DFParameters.h:10
void error(const char *msg)
Definition world.cc:139
Definition test_QCCalculationParametersBase.cc:62
Definition CalculationParameters.h:51
double gval() const
Definition CalculationParameters.h:230
bool converge_each_energy() const
Definition CalculationParameters.h:164
std::vector< double > protocol() const
Definition CalculationParameters.h:210
double charge() const
Definition CalculationParameters.h:195
CalculationParameters(const CalculationParameters &other)=default
bool converge_density() const
Definition CalculationParameters.h:152
virtual void read_input_and_commandline_options(World &world, const commandlineparser &parser, const std::string tag)
Definition QCCalculationParametersBase.h:330
int nv_factor() const
Definition CalculationParameters.h:175
bool do_symmetry() const
Definition CalculationParameters.h:194
bool localize_pm() const
Definition CalculationParameters.h:191
bool gopt() const
Definition CalculationParameters.h:226
void set_derived_values(const Molecule &molecule)
Definition CalculationParameters.h:250
int k() const
Definition CalculationParameters.h:187
bool converge_bsh_residual() const
Definition CalculationParameters.h:156
CalculationParameters()
ctor reading out the input file
Definition CalculationParameters.h:66
bool converge_total_energy() const
Definition CalculationParameters.h:160
Tensor< double > plot_cell() const
Definition CalculationParameters.h:236
std::string nwfile() const
Definition CalculationParameters.h:234
static constexpr char const * tag
Definition CalculationParameters.h:52
std::string prefix() const
Definition CalculationParameters.h:147
std::string ac_data() const
Definition CalculationParameters.h:204
int nmo_alpha() const
Definition CalculationParameters.h:177
int nopen() const
Definition CalculationParameters.h:169
bool dipole() const
Definition CalculationParameters.h:224
bool save() const
Definition CalculationParameters.h:211
double dconv() const
Definition CalculationParameters.h:150
std::string algopt() const
Definition CalculationParameters.h:227
double econv() const
Definition CalculationParameters.h:149
int nvalpha() const
Definition CalculationParameters.h:173
int vnucextra() const
Definition CalculationParameters.h:219
int print_level() const
Definition CalculationParameters.h:196
std::string deriv() const
Definition CalculationParameters.h:201
bool do_localize() const
Definition CalculationParameters.h:190
std::string hfexalg() const
Definition CalculationParameters.h:206
double L() const
Definition CalculationParameters.h:186
int gmaxiter() const
Definition CalculationParameters.h:228
std::string localize_method() const
Definition CalculationParameters.h:189
bool ginitial_hessian() const
Definition CalculationParameters.h:232
int loadbalparts() const
Definition CalculationParameters.h:220
std::string aobasis() const
Definition CalculationParameters.h:208
int nalpha() const
Definition CalculationParameters.h:170
std::string dft_deriv() const
Definition CalculationParameters.h:202
int maxsub() const
Definition CalculationParameters.h:216
int nvbeta() const
Definition CalculationParameters.h:174
double gprec() const
Definition CalculationParameters.h:231
bool derivatives() const
Definition CalculationParameters.h:223
int nbeta() const
Definition CalculationParameters.h:171
int nmo_beta() const
Definition CalculationParameters.h:178
double gtol() const
Definition CalculationParameters.h:229
bool have_beta() const
Definition CalculationParameters.h:180
bool no_compute() const
Definition CalculationParameters.h:183
bool spin_restricted() const
Definition CalculationParameters.h:182
int maxiter() const
Definition CalculationParameters.h:198
double orbitalshift() const
Definition CalculationParameters.h:199
double lo() const
Definition CalculationParameters.h:185
std::string pcm_data() const
Definition CalculationParameters.h:203
bool restart() const
Definition CalculationParameters.h:212
bool restart_cphf() const
Definition CalculationParameters.h:214
bool restartao() const
Definition CalculationParameters.h:213
std::string get_tag() const override
Definition CalculationParameters.h:140
std::string pointgroup() const
Definition CalculationParameters.h:193
double maxrotn() const
Definition CalculationParameters.h:217
std::string xc() const
Definition CalculationParameters.h:205
CalculationParameters(World &world, const commandlineparser &parser)
Definition CalculationParameters.h:56
very simple command line parser
Definition commandlineparser.h:15
std::string value(const std::string key) const
Definition commandlineparser.h:62
bool key_exists(std::string key) const
Definition commandlineparser.h:58
static std::string base_name(std::string const &path, std::string const &delims="/")
Definition commandlineparser.h:137
static std::string remove_extension(std::string const &filename)
Definition commandlineparser.h:142
void e()
Definition test_sig.cc:75
static Molecule molecule
Definition testperiodicdft.cc:39