6#ifndef SRC_APPS_MOLRESPONSE_RESPONSE_PARAMETERS_H_
7#define SRC_APPS_MOLRESPONSE_RESPONSE_PARAMETERS_H_
25 static constexpr char const *
tag =
"response";
32 initialize<std::string>(
"prefix",
"response",
"prefixes your output/restart/json/plot/etc files");
33 initialize<std::string>(
"fock_json_file",
"moldft.fock.json",
"data file for fock matrix");
34 initialize<std::string>(
"archive",
"../moldft.restartdata",
"file to read ground parameters from");
35 initialize<bool>(
"nwchem",
false,
"Using nwchem files for intelligent starting guess");
36 initialize<std::string>(
"nwchem_dir",
"none",
"Root name of nwchem files for intelligent starting guess");
37 initialize<size_t>(
"states", 1,
"Number of excited states requested");
38 initialize<int>(
"print_level", 3,
"0: no output; 1: final energy; 2: iterations; 3: timings; 10: debug");
39 initialize<bool>(
"tda",
false,
"turn on Tam-Danchof approximation (excitations energy");
40 initialize<bool>(
"first_run",
true,
"Are we on the default guess");
41 initialize<bool>(
"plot",
false,
"turn on plotting of final orbitals. Output format is .vts");
42 initialize<bool>(
"plot_range",
false,
"controls which orbitals will be plotted");
43 initialize<std::vector<int>>(
"plot_data", std::vector<int>{0},
"Orbitals to plot");
44 initialize<std::vector<double>>(
"plot_cell", std::vector<double>(),
"lo-hi plot cell (default is all space)");
45 initialize<double>(
"plot_l", -1.0,
"Controls the plotting box size");
46 initialize<size_t>(
"plot_pts", 200,
"Controls number of points in plots");
47 initialize<bool>(
"plot_all_orbitals",
false,
"Turn on 2D plotting of response orbitals ");
48 initialize<size_t>(
"maxiter", 5,
"maximum number of iterations");
49 initialize<double>(
"dconv", 1.e-4,
"recommended values: 1.e-4 < dconv < 1.e-8");
50 initialize<bool>(
"conv_only_dens",
false,
"if true remove bsh_residual from convergence criteria (deprecated)");
51 initialize<bool>(
"dconv_set",
false,
"Convergence flage for the orbtial density");
52 initialize<bool>(
"guess_xyz",
true,
"ExcitedState intial guess functions ground MO * <x,y,z>");
53 initialize<double>(
"lo", 1.e-10,
"smallest length scale we need to resolve");
54 initialize<std::vector<double>>(
"protocol", {1.e-4, 1.e-6},
"Defines convergence and truncation protocol");
55 initialize<size_t>(
"larger_subspace", 0,
56 "Number of iterations to diagonalize in a subspace "
57 "consisting of old and new vectors");
58 initialize<int>(
"k", -1,
"polynomial order");
59 initialize<std::string>(
"deriv",
"abgv",
"derivative method", {
"abgv",
"bspline",
"ble"});
60 initialize<std::string>(
"dft_deriv",
"abgv",
"derivative method for gga potentials", {
"abgv",
"bspline",
"ble"});
61 initialize<bool>(
"random",
true,
"Use random guess for initial response functions");
62 initialize<bool>(
"store_potential",
true,
"Store the potential instead of computing each iteration");
63 initialize<bool>(
"e_range",
false,
"Use an energy range to excite from");
64 initialize<double>(
"e_range_lo", 0,
"Energy range (lower end) for orbitals to excite from");
65 initialize<double>(
"e_range_hi", 1,
"Energy range (upper end) for orbitals to excite from");
66 initialize<bool>(
"plot_initial",
false,
"Flag to plot the ground state orbitals read in from archivie");
67 initialize<bool>(
"restart",
false,
"Flag to restart scf loop from file");
68 initialize<std::string>(
"restart_file",
"none",
"file to read ground parameters from");
69 initialize<bool>(
"kain",
false,
"Turn on Krylov Accelarated Inexact Newton Solver");
70 initialize<double>(
"maxrotn", .50,
"Max orbital rotation per iteration");
71 initialize<double>(
"maxbsh", 10,
"Max bsh residual");
72 initialize<size_t>(
"maxsub", 5,
"size of iterative subspace ... set to 0 or 1 to disable");
73 initialize<std::string>(
"xc",
"hf",
"XC input line");
74 initialize<std::string>(
"hfexalg",
"multiworld",
75 "hf exchange algorithm: choose from multiworld "
76 "(default), multiworld_row, smallmem, largemem");
77 initialize<bool>(
"step_restrict",
true,
"Toggles step restriction");
78 initialize<bool>(
"save",
false,
"if true save orbitals to disk");
79 initialize<std::string>(
"save_file",
"none",
"File name to save orbitals for restart");
80 initialize<bool>(
"save_density",
false,
"Flag to save density at each iteration");
81 initialize<int>(
"vnucextra", 2,
"load balance parameter for nuclear pot");
82 initialize<int>(
"loadbalparts", 2,
"??");
83 initialize<std::string>(
"save_density_file",
"none",
"File name to save density for restart");
84 initialize<bool>(
"load_density",
false,
"Flag to load density for restart");
85 initialize<std::string>(
"load_density_file",
"none",
"File name to load density for restart");
86 initialize<size_t>(
"guess_max_iter", 5,
"maximum number of guess iterations");
87 initialize<std::string>(
"calc_type",
"full",
"full,static,tda");
88 initialize<bool>(
"excited_state",
false,
"Flag to turn on excited state calc");
89 initialize<bool>(
"first_order",
false,
"Flag to turn on first order response calc");
90 initialize<bool>(
"second_order",
false,
"Flag to turn on first order response calc");
91 initialize<std::string>(
"perturbation",
"dipole",
"dipole,nuclear");
92 initialize<std::vector<std::string>>(
"perturbations", {
"dipole"},
"perturbations to calculate");
93 initialize<bool>(
"dipole",
false,
"Sets RHS to dipole operator 3 x num_orbitals");
94 initialize<bool>(
"quadratic",
false,
"Compute quadratic response");
95 initialize<std::vector<double>>(
"freq_range", {0.0},
"Frequency range for quadratic response");
96 initialize<bool>(
"nuclear",
false,
"Sets RHS to nuclear derivative 3 x num_atoms x num_orbitals");
97 initialize<double>(
"omega", 0.0,
"Incident energy for dynamic response");
98 initialize<double>(
"l", 20,
"user coordinates box size");
99 initialize<size_t>(
"num_orbitals", 0,
"number of ground state orbtials");
100 initialize<bool>(
"spinrestricted",
true,
"is spinrestricted calculation");
101 initialize<std::string>(
"localize",
"canon",
"localization method", {
"pm",
"boys",
"new",
"canon"});
107 [[nodiscard]] std::string
prefix()
const {
return get<std::string>(
"prefix"); }
108 [[nodiscard]] std::string
fock_json_file()
const {
return get<std::string>(
"fock_json_file"); }
109 [[nodiscard]] std::string
perturbation()
const {
return get<std::string>(
"perturbation"); }
110 [[nodiscard]] std::vector<std::string>
perturbations()
const {
return get<std::vector<std::string>>(
"perturbations"); }
111 [[nodiscard]] std::string
localize()
const {
return get<std::string>(
"localize"); }
112 [[nodiscard]] std::string
archive()
const {
return get<std::string>(
"archive"); }
113 [[nodiscard]] std::string
calc_type()
const {
return get<std::string>(
"calc_type"); }
114 [[nodiscard]] std::string
nwchem_dir()
const {
return get<std::string>(
"nwchem_dir"); }
115 [[nodiscard]]
bool nwchem()
const {
return get<bool>(
"nwchem"); }
116 [[nodiscard]]
size_t num_states()
const {
return get<size_t>(
"states"); }
117 [[nodiscard]]
size_t num_orbitals()
const {
return get<size_t>(
"num_orbitals"); }
118 [[nodiscard]]
int print_level()
const {
return get<int>(
"print_level"); }
119 [[nodiscard]]
bool tda()
const {
return get<bool>(
"tda"); }
120 [[nodiscard]]
bool plot()
const {
return get<bool>(
"plot"); }
121 [[nodiscard]]
bool step_restrict()
const {
return get<bool>(
"step_restrict"); }
122 [[nodiscard]]
double plot_l()
const {
return get<double>(
"plot_l"); }
123 [[nodiscard]]
size_t plot_pts()
const {
return get<size_t>(
"plot_pts"); }
125 [[nodiscard]]
size_t maxiter()
const {
return get<size_t>(
"maxiter"); }
126 [[nodiscard]]
double dconv()
const {
return get<double>(
"dconv"); }
127 [[nodiscard]]
bool guess_xyz()
const {
return get<bool>(
"guess_xyz"); }
128 [[nodiscard]]
double lo()
const {
return get<double>(
"lo"); }
129 [[nodiscard]] std::vector<double>
protocol()
const {
return get<std::vector<double>>(
"protocol"); }
130 [[nodiscard]]
size_t larger_subspace()
const {
return get<size_t>(
"larger_subspace"); }
131 [[nodiscard]]
int k()
const {
return get<int>(
"k"); }
132 [[nodiscard]]
bool random()
const {
return get<bool>(
"random"); }
134 [[nodiscard]] vector<double>
freq_range()
const {
return get<vector<double>>(
"freq_range"); }
135 [[nodiscard]]
bool quadratic()
const {
return get<bool>(
"quadratic"); }
136 [[nodiscard]]
bool plot_initial()
const {
return get<bool>(
"plot_initial"); }
137 [[nodiscard]]
bool restart()
const {
return get<bool>(
"restart"); }
138 [[nodiscard]] std::string
restart_file()
const {
return get<std::string>(
"restart_file"); }
139 [[nodiscard]]
bool kain()
const {
return get<bool>(
"kain"); }
140 [[nodiscard]]
size_t maxsub()
const {
return get<size_t>(
"maxsub"); }
141 [[nodiscard]] std::string
deriv()
const {
return get<std::string>(
"deriv"); }
142 [[nodiscard]] std::string
dft_deriv()
const {
return get<std::string>(
"dft_deriv"); }
143 [[nodiscard]] std::string
xc()
const {
return get<std::string>(
"xc"); }
144 [[nodiscard]] std::string
hfexalg()
const {
return get<std::string>(
"hfexalg"); }
145 [[nodiscard]]
double maxrotn()
const {
return get<double>(
"maxrotn"); }
146 [[nodiscard]]
bool save()
const {
return get<bool>(
"save"); }
147 [[nodiscard]] std::string
save_file()
const {
return get<std::string>(
"save_file"); }
148 [[nodiscard]]
size_t guess_max_iter()
const {
return get<size_t>(
"guess_max_iter"); }
149 [[nodiscard]]
bool property()
const {
return get<bool>(
"property"); }
150 [[nodiscard]]
int loadbalparts()
const {
return get<int>(
"loadbalparts"); }
151 [[nodiscard]]
bool excited_state()
const {
return get<bool>(
"excited_state"); }
152 [[nodiscard]]
bool first_order()
const {
return get<bool>(
"first_order"); }
153 [[nodiscard]]
bool second_order()
const {
return get<bool>(
"second_order"); }
154 [[nodiscard]]
bool third_order()
const {
return get<bool>(
"third_order"); }
155 [[nodiscard]]
bool dipole()
const {
return get<bool>(
"dipole"); }
156 [[nodiscard]]
bool nuclear()
const {
return get<bool>(
"nuclear"); }
157 [[nodiscard]] std::string
d2_types()
const {
return get<std::string>(
"d2_types"); }
158 [[nodiscard]]
double omega()
const {
return get<double>(
"omega"); }
159 [[nodiscard]]
double L()
const {
return get<double>(
"l"); }
160 [[nodiscard]]
bool spinrestricted()
const {
return get<bool>(
"spinrestricted"); }
162 set_derived_value<size_t>(
"num_orbitals", g_params.
n_orbitals());
164 set_derived_value<double>(
"l", g_params.
get_L());
166 set_derived_value<std::string>(
"xc", g_params.
get_xc());
173 vector<std::string> calculation_type;
174 vector<bool> calc_flags;
177 set_derived_value<std::string>(
"calc_type",
"tda");
179 set_derived_value<std::string>(
"calc_type",
"full");
182 set_derived_value<std::string>(
"perturbation",
"dipole");
183 set_derived_value<size_t>(
"states", 3);
185 set_derived_value<std::string>(
"perturbation",
"nuclear");
191 [[nodiscard]]
double econv()
const {
return get<double>(
"econv"); }
192 [[nodiscard]]
bool first_run()
const {
return get<bool>(
"first_run"); }
193 [[nodiscard]] std::string
local()
const {
return get<std::string>(
"local"); }
Definition ground_parameters.h:25
std::string get_localize_method() const
Definition ground_parameters.h:68
double get_L() const
Definition ground_parameters.h:61
std::string get_xc() const
Definition ground_parameters.h:67
unsigned int n_orbitals() const
Definition ground_parameters.h:53
bool is_spinrestricted() const
Definition ground_parameters.h:51
Molecule molecule() const
Definition ground_parameters.h:59
Definition molecule.h:129
double smallest_length_scale() const
Definition molecule.cc:679
size_t natom() const
Definition molecule.h:410
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:328
A parallel world class.
Definition world.h:132
char * p(char *buf, const char *name, int k, int initial_level, double thresh, int order)
Definition derivatives.cc:72
Main include file for MADNESS and defines Function interface.
Namespace for all elements and tools of MADNESS.
Definition DFParameters.h:10
bool operator!=(const ResponseParameters &p1, const ResponseParameters &p2)
Definition response_parameters.cpp:13
bool operator==(const ResponseParameters &p1, const ResponseParameters &p2)
Definition response_parameters.cpp:12
void to_json(nlohmann::json &j)
void from_json(const nlohmann::json &, ResponseParameters &p)
Definition response_parameters.cpp:8
Implements ParallelInputArchive and ParallelOutputArchive for parallel serialization of data.
std::vector< std::string > perturbations
Definition response_parameters.h:20
Definition response_parameters.h:24
std::string dft_deriv() const
Definition response_parameters.h:142
bool first_order() const
Definition response_parameters.h:152
size_t num_orbitals() const
Definition response_parameters.h:117
std::string save_file() const
Definition response_parameters.h:147
virtual void read_input_and_commandline_options(World &world, const commandlineparser &parser, const std::string tag)
Definition QCCalculationParametersBase.h:328
bool dipole() const
Definition response_parameters.h:155
std::string calc_type() const
Definition response_parameters.h:113
bool guess_xyz() const
Definition response_parameters.h:127
bool first_run() const
Definition response_parameters.h:192
std::string prefix() const
Definition response_parameters.h:107
ResponseParameters(const ResponseParameters &other)=default
bool store_potential() const
Definition response_parameters.h:133
double lo() const
Definition response_parameters.h:128
bool tda() const
Definition response_parameters.h:119
std::string hfexalg() const
Definition response_parameters.h:144
std::string fock_json_file() const
Definition response_parameters.h:108
std::string d2_types() const
Definition response_parameters.h:157
bool second_order() const
Definition response_parameters.h:153
bool spinrestricted() const
Definition response_parameters.h:160
double L() const
Definition response_parameters.h:159
std::string local() const
Definition response_parameters.h:193
std::string perturbation() const
Definition response_parameters.h:109
double econv() const
Definition response_parameters.h:191
bool plot_initial() const
Definition response_parameters.h:136
bool kain() const
Definition response_parameters.h:139
bool plot() const
Definition response_parameters.h:120
int k() const
Definition response_parameters.h:131
size_t maxsub() const
Definition response_parameters.h:140
bool third_order() const
Definition response_parameters.h:154
bool quadratic() const
Definition response_parameters.h:135
double maxrotn() const
Definition response_parameters.h:145
double dconv() const
Definition response_parameters.h:126
std::string xc() const
Definition response_parameters.h:143
ResponseParameters(World &world, const commandlineparser &parser)
Definition response_parameters.h:27
bool random() const
Definition response_parameters.h:132
size_t maxiter() const
Definition response_parameters.h:125
bool nwchem() const
Definition response_parameters.h:115
size_t guess_max_iter() const
Definition response_parameters.h:148
bool step_restrict() const
Definition response_parameters.h:121
bool restart() const
Definition response_parameters.h:137
bool excited_state() const
Definition response_parameters.h:151
int print_level() const
Definition response_parameters.h:118
std::string nwchem_dir() const
Definition response_parameters.h:114
std::string localize() const
Definition response_parameters.h:111
std::vector< double > protocol() const
Definition response_parameters.h:129
size_t plot_pts() const
Definition response_parameters.h:123
size_t num_states() const
Definition response_parameters.h:116
double plot_l() const
Definition response_parameters.h:122
double omega() const
Definition response_parameters.h:158
bool plot_all_orbitals() const
Definition response_parameters.h:124
bool nuclear() const
Definition response_parameters.h:156
bool property() const
Definition response_parameters.h:149
ResponseParameters()
Definition response_parameters.h:31
void set_ground_state_calculation_data(const GroundStateCalculation &g_params)
Definition response_parameters.h:161
size_t larger_subspace() const
Definition response_parameters.h:130
int loadbalparts() const
Definition response_parameters.h:150
std::string archive() const
Definition response_parameters.h:112
vector< double > freq_range() const
Definition response_parameters.h:134
std::string deriv() const
Definition response_parameters.h:141
void set_derived_values(World &world, const Molecule &molecule)
Definition response_parameters.h:170
bool save() const
Definition response_parameters.h:146
std::vector< std::string > perturbations() const
Definition response_parameters.h:110
std::string restart_file() const
Definition response_parameters.h:138
static constexpr char const * tag
Definition response_parameters.h:25
very simple command line parser
Definition commandlineparser.h:15
static Molecule molecule
Definition testperiodicdft.cc:39