40#ifndef MADNESS_CHEM_CALCULATIONPARAMETERS_H__INCLUDED
41#define MADNESS_CHEM_CALCULATIONPARAMETERS_H__INCLUDED
52 static constexpr char const*
tag =
"dft";
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");
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");
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");
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,
"??");
136 initialize<std::string> (
"nwfile",
"none",
"Base name of nwchem output files (.out and .movecs extensions) to read from");
147 std::string
prefix()
const {
return get<std::string>(
"prefix");}
149 double econv()
const {
return get<double>(
"econv");}
150 double dconv()
const {
return get<double>(
"dconv");}
153 std::vector<std::string> criteria=get<std::vector<std::string> >(
"convergence_criteria");
154 return std::find(criteria.begin(),criteria.end(),
"density")!=criteria.end();
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();
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();
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();
169 int nopen()
const {
return get<int>(
"nopen");}
170 int nalpha()
const {
return get<int>(
"nalpha");}
171 int nbeta()
const {
return get<int>(
"nbeta");}
173 int nvalpha()
const {
return get<int>(
"nvalpha");}
174 int nvbeta()
const {
return get<int>(
"nvbeta");}
178 int nmo_beta()
const {
return get<int>(
"nmo_beta");}
185 double lo()
const {
return get<double>(
"lo");}
186 double L()
const {
return get<double>(
"l");}
187 int k()
const {
return get<int>(
"k");}
193 std::string
pointgroup()
const {
return get<std::string>(
"pointgroup");}
195 double charge()
const {
return get<double>(
"charge");}
198 int maxiter()
const {
return get<int>(
"maxiter");}
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");}
208 std::string
aobasis()
const {
return get<std::string>(
"aobasis");}
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");}
216 int maxsub()
const {
return get<int>(
"maxsub");}
217 double maxrotn()
const {
return get<double>(
"maxrotn");}
224 bool dipole()
const {
return get<bool>(
"dipole");}
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");}
234 std::string
nwfile()
const {
return get<std::string>(
"nwfile");}
237 std::vector<double> vcell=get<std::vector<double> >(
"plot_cell");
252 for (
size_t iatom = 0; iatom <
molecule.natom(); iatom++) {
253 if (
molecule.get_pseudo_atom(iatom)){
259 const int n_core =
molecule.n_core_orb_all();
262 std::vector<double> proto=get<std::vector<double> >(
"protocol");
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) > 1
e-6) {
275 error(
"non-integer number of electrons?", nelec+
charge+n_core*2-z);
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");
307 if (get<bool>(
"gopt") &&
nwfile() !=
"none")
error(
"NWchem initialization only supports single point energy calculations.");
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 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