#include <gw.h>

Collaboration diagram for votca::xtp::GW::options:

[legend]

Public Attributes
Index	homo
Index	qpmin
Index	qpmax
Index	rpamin
Index	rpamax
double	eta
double	g_sc_limit
Index	g_sc_max_iterations
double	gw_sc_limit
Index	gw_sc_max_iterations
double	shift = 0
double	ScaHFX = 0.0
std::string	sigma_integration
Index	reset_3c
std::string	qp_solver
double	qp_solver_alpha = 0.75
Index	qp_grid_steps = 0
double	qp_grid_spacing = 0.0
double	qp_full_window_half_width = -1.0
double	qp_dense_spacing = -1.0
double	qp_adaptive_shell_width = -1.0
Index	qp_adaptive_shell_count = 0
Index	gw_mixing_order
double	gw_mixing_alpha
std::string	quadrature_scheme
Index	order
double	alpha
bool	qp_restrict_search = true
bool	qp_root_continuity = true
std::string	screening_update = "adaptive"
bool	qp_root_tracking = false
double	screening_update_ratio = 0.1
Index	screening_update_max_inner = 10
double	qp_zero_margin = 1e-6
double	qp_virtual_min_energy = -0.1
std::string	qp_root_finder = "brent"
std::string	qp_grid_search_mode = "adaptive_with_dense_fallback"
bool	do_qsgw = false
Index	qsgw_max_iterations = 50
double	qsgw_sc_limit = 1e-5
double	qsgw_max_virt_correction = 0.5
OutOfWindowShift	out_of_window_shift

Detailed Description

Definition at line 55 of file gw.h.

Member Data Documentation

◆ alpha

double votca::xtp::GW::options::alpha

Definition at line 96 of file gw.h.

◆ do_qsgw

bool votca::xtp::GW::options::do_qsgw = false

Definition at line 119 of file gw.h.

◆ eta

double votca::xtp::GW::options::eta

Definition at line 61 of file gw.h.

◆ g_sc_limit

double votca::xtp::GW::options::g_sc_limit

Definition at line 62 of file gw.h.

◆ g_sc_max_iterations

Index votca::xtp::GW::options::g_sc_max_iterations

Definition at line 63 of file gw.h.

◆ gw_mixing_alpha

double votca::xtp::GW::options::gw_mixing_alpha

Definition at line 93 of file gw.h.

◆ gw_mixing_order

Index votca::xtp::GW::options::gw_mixing_order

Definition at line 92 of file gw.h.

◆ gw_sc_limit

double votca::xtp::GW::options::gw_sc_limit

Definition at line 64 of file gw.h.

◆ gw_sc_max_iterations

Index votca::xtp::GW::options::gw_sc_max_iterations

Definition at line 65 of file gw.h.

◆ homo

Index votca::xtp::GW::options::homo

Definition at line 56 of file gw.h.

◆ order

Index votca::xtp::GW::options::order

Definition at line 95 of file gw.h.

◆ out_of_window_shift

OutOfWindowShift votca::xtp::GW::options::out_of_window_shift

Definition at line 134 of file gw.h.

◆ qp_adaptive_shell_count

Index votca::xtp::GW::options::qp_adaptive_shell_count = 0

Definition at line 90 of file gw.h.

◆ qp_adaptive_shell_width

double votca::xtp::GW::options::qp_adaptive_shell_width = -1.0

Definition at line 89 of file gw.h.

◆ qp_dense_spacing

double votca::xtp::GW::options::qp_dense_spacing = -1.0

Definition at line 88 of file gw.h.

◆ qp_full_window_half_width

double votca::xtp::GW::options::qp_full_window_half_width = -1.0

Definition at line 87 of file gw.h.

◆ qp_grid_search_mode

std::string votca::xtp::GW::options::qp_grid_search_mode = "adaptive_with_dense_fallback"

Definition at line 113 of file gw.h.

◆ qp_grid_spacing

double votca::xtp::GW::options::qp_grid_spacing = 0.0

Definition at line 79 of file gw.h.

◆ qp_grid_steps

Index votca::xtp::GW::options::qp_grid_steps = 0

Definition at line 78 of file gw.h.

◆ qp_restrict_search

bool votca::xtp::GW::options::qp_restrict_search = true

Definition at line 97 of file gw.h.

◆ qp_root_continuity

bool votca::xtp::GW::options::qp_root_continuity = true

Definition at line 101 of file gw.h.

◆ qp_root_finder

std::string votca::xtp::GW::options::qp_root_finder = "brent"

Definition at line 112 of file gw.h.

◆ qp_root_tracking

bool votca::xtp::GW::options::qp_root_tracking = false

Definition at line 107 of file gw.h.

◆ qp_solver

std::string votca::xtp::GW::options::qp_solver

Definition at line 71 of file gw.h.

◆ qp_solver_alpha

double votca::xtp::GW::options::qp_solver_alpha = 0.75

Definition at line 72 of file gw.h.

◆ qp_virtual_min_energy

double votca::xtp::GW::options::qp_virtual_min_energy = -0.1

Definition at line 111 of file gw.h.

◆ qp_zero_margin

double votca::xtp::GW::options::qp_zero_margin = 1e-6

Definition at line 110 of file gw.h.

◆ qpmax

Index votca::xtp::GW::options::qpmax

Definition at line 58 of file gw.h.

◆ qpmin

Index votca::xtp::GW::options::qpmin

Definition at line 57 of file gw.h.

◆ qsgw_max_iterations

Index votca::xtp::GW::options::qsgw_max_iterations = 50

Definition at line 120 of file gw.h.

◆ qsgw_max_virt_correction

double votca::xtp::GW::options::qsgw_max_virt_correction = 0.5

Definition at line 132 of file gw.h.

◆ qsgw_sc_limit

double votca::xtp::GW::options::qsgw_sc_limit = 1e-5

Definition at line 121 of file gw.h.

◆ quadrature_scheme

std::string votca::xtp::GW::options::quadrature_scheme

Definition at line 94 of file gw.h.

◆ reset_3c

Index votca::xtp::GW::options::reset_3c

Definition at line 69 of file gw.h.

◆ rpamax

Index votca::xtp::GW::options::rpamax

Definition at line 60 of file gw.h.

◆ rpamin

Index votca::xtp::GW::options::rpamin

Definition at line 59 of file gw.h.

◆ ScaHFX

double votca::xtp::GW::options::ScaHFX = 0.0

Definition at line 67 of file gw.h.

◆ screening_update

std::string votca::xtp::GW::options::screening_update = "adaptive"

Definition at line 103 of file gw.h.

◆ screening_update_max_inner

Index votca::xtp::GW::options::screening_update_max_inner = 10

Definition at line 109 of file gw.h.

◆ screening_update_ratio

double votca::xtp::GW::options::screening_update_ratio = 0.1

Definition at line 108 of file gw.h.

◆ shift

double votca::xtp::GW::options::shift = 0

Definition at line 66 of file gw.h.

◆ sigma_integration

std::string votca::xtp::GW::options::sigma_integration

Definition at line 68 of file gw.h.

The documentation for this struct was generated from the following file:

xtp/include/votca/xtp/gw.h

Public Attributes