occ::io::MethodInput Struct Reference

#include <occ_input.h>

Collaboration diagram for occ::io::MethodInput:

Public Attributes
std::string	name {"rhf"}
occ::numint::GridSettings	dft_grid
double	integral_precision {1e-12}
int	scf_maxiter {100}
double	dft_xc_screening_threshold {1e-10}
double	orbital_smearing_sigma {0.0}
RIPolicy	ri_policy {RIPolicy::Auto}
bool	use_direct_df_kernels {false}
bool	use_split_ri_j {false}
bool	use_cosx {false}
occ::numint::COSXGridLevel	cosx_grid_level {occ::numint::COSXGridLevel::Grid1}
COSXSettings	cosx
double	mp2_max_memory_gb {1.0}
std::string	mp2_spin_scaling {"none"}
std::string	mp2_backend {"auto"}
double	mp2_thc_c_isdf {6.0}
std::string	mp2_thc_method {"cholesky"}
int	mp2_laplace_points {14}
std::string	ccsd_backend {"exact"}
double	ccsd_max_memory_gb {1.0}
int	ccsd_frozen_core {-1}
double	ccsd_thc_c_isdf {6.0}
std::string	ccsd_thc_method {"cholesky"}
int	ccsd_thc_grid_angular {110}
double	ccsd_thc_grid_radial {1e-7}

Member Data Documentation

ccsd_backend

std::string occ::io::MethodInput::ccsd_backend {"exact"}

ccsd_frozen_core

int occ::io::MethodInput::ccsd_frozen_core {-1}

ccsd_max_memory_gb

double occ::io::MethodInput::ccsd_max_memory_gb {1.0}

ccsd_thc_c_isdf

double occ::io::MethodInput::ccsd_thc_c_isdf {6.0}

ccsd_thc_grid_angular

int occ::io::MethodInput::ccsd_thc_grid_angular {110}

ccsd_thc_grid_radial

double occ::io::MethodInput::ccsd_thc_grid_radial {1e-7}

ccsd_thc_method

std::string occ::io::MethodInput::ccsd_thc_method {"cholesky"}

cosx

COSXSettings occ::io::MethodInput::cosx

cosx_grid_level

occ::numint::COSXGridLevel occ::io::MethodInput::cosx_grid_level {occ::numint::COSXGridLevel::Grid1}

dft_grid

occ::numint::GridSettings occ::io::MethodInput::dft_grid

dft_xc_screening_threshold

double occ::io::MethodInput::dft_xc_screening_threshold {1e-10}

integral_precision

double occ::io::MethodInput::integral_precision {1e-12}

mp2_backend

std::string occ::io::MethodInput::mp2_backend {"auto"}

mp2_laplace_points

int occ::io::MethodInput::mp2_laplace_points {14}

mp2_max_memory_gb

double occ::io::MethodInput::mp2_max_memory_gb {1.0}

mp2_spin_scaling

std::string occ::io::MethodInput::mp2_spin_scaling {"none"}

mp2_thc_c_isdf

double occ::io::MethodInput::mp2_thc_c_isdf {6.0}

mp2_thc_method

std::string occ::io::MethodInput::mp2_thc_method {"cholesky"}

name

std::string occ::io::MethodInput::name {"rhf"}

orbital_smearing_sigma

double occ::io::MethodInput::orbital_smearing_sigma {0.0}

ri_policy

RIPolicy occ::io::MethodInput::ri_policy {RIPolicy::Auto}

scf_maxiter

int occ::io::MethodInput::scf_maxiter {100}

use_cosx

bool occ::io::MethodInput::use_cosx {false}

use_direct_df_kernels

bool occ::io::MethodInput::use_direct_df_kernels {false}

use_split_ri_j

bool occ::io::MethodInput::use_split_ri_j {false}

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

• /home/runner/work/occ/occ/include/occ/io/occ_input.h