params.h Source File

LibRPA: params.h Source File
LibRPA
params.h
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1 
5 #ifndef PARAMS_H
6 #define PARAMS_H
7 
8 #include <string>
9 
11 struct Params
12 {
14  static std::string task;
15 
16  static std::string DFT_software;
18  static std::string output_file;
19 
21  static std::string output_dir;
22 
24  static int nfreq;
25 
27  static std::string tfgrids_type;
28 
30  static int n_params_anacon;
31 
33  static std::string parallel_routing;
34 
36  static double gf_R_threshold;
37 
39  static double cs_threshold;
40 
42  static double vq_threshold;
43 
45  static double sqrt_coulomb_threshold;
46 
47  static bool binary_input;
48 
50  static double libri_chi0_threshold_CSM;
51 
53  static double libri_chi0_threshold_C;
54 
56  static double libri_chi0_threshold_G;
57 
59  static bool use_scalapack_ecrpa;
60 
62  static double libri_exx_threshold_CSM;
63 
65  static double libri_exx_threshold_C;
66 
68  static double libri_exx_threshold_D;
69 
71  static double libri_exx_threshold_V;
72 
74  static bool use_scalapack_gw_wc;
75 
77  static bool debug;
78 
80  static bool output_gw_sigc_mat;
81 
83  static bool replace_w_head;
84 
86 
92  static int option_dielect_func;
93 
94  static void check_consistency();
95  static void print();
96 };
97 
98 #endif
a simple struct to collect all runtime parameters
Definition: params.h:12
static double gf_R_threshold
threshold of R-space Green's function when construcing.
Definition: params.h:36
static std::string tfgrids_type
the type of time-frequency grids
Definition: params.h:27
static int nfreq
the number of frequency grid points
Definition: params.h:24
static double libri_chi0_threshold_C
Cs threshold parsed to RPA object of LibRI.
Definition: params.h:53
static double sqrt_coulomb_threshold
threshold to filter when computing the square root of Coulomb matrix
Definition: params.h:45
static double libri_exx_threshold_C
Cs threshold parsed to EXX object of LibRI.
Definition: params.h:65
static std::string output_dir
the path of directory to store librpa output files
Definition: params.h:21
static bool replace_w_head
switch of replacing head of screened interaction by macroscopic dielectric function
Definition: params.h:83
static double libri_chi0_threshold_CSM
CS-matrix threshold parsed to RPA object of LibRI.
Definition: params.h:50
static bool debug
switch of run-time debug mode
Definition: params.h:77
static std::string task
the task to perform in LibRPA.
Definition: params.h:14
static int n_params_anacon
the number of parameters for analytic continuation
Definition: params.h:30
static int option_dielect_func
option of computing dielectric function on imaginary axis
Definition: params.h:92
static double cs_threshold
threshold of RI coefficient when parsing. The atomic block with maximal element smaller than it will ...
Definition: params.h:39
static bool output_gw_sigc_mat
switch of output correlation self-energy matrix
Definition: params.h:80
static std::string parallel_routing
type of parallel routing
Definition: params.h:33
static double libri_exx_threshold_CSM
CS-matrix threshold parsed to EXX object of LibRI.
Definition: params.h:62
static double libri_exx_threshold_V
Coulomb matrix threshold parsed to EXX object of LibRI.
Definition: params.h:71
static bool use_scalapack_gw_wc
switch of using ScaLAPACK for computing Wc from chi0
Definition: params.h:74
static bool use_scalapack_ecrpa
switch of using ScaLAPACK for EcRPA calculation
Definition: params.h:59
static double libri_chi0_threshold_G
Green's function threshold parsed to RPA object of LibRI.
Definition: params.h:56
static double vq_threshold
threshold of Coulomb matrix when parsing. The atom-pair block of Coulomb matrix with maximal element ...
Definition: params.h:42
static std::string output_file
the path of file to store librpa mainly output
Definition: params.h:18
static double libri_exx_threshold_D
Density matrix threshold parsed to EXX object of LibRI.
Definition: params.h:68