occ::qm::cc::ThcOptions Struct Reference

#include <thc.h>

Public Attributes
IsdfMethod	method {IsdfMethod::Cholesky}
ThcSelectBasis	select_basis {ThcSelectBasis::AO}
int	n_isdf {-1}
	absolute point count; <=0 -> use c_isdf / tol
double	c_isdf
	count = round(c_isdf * n_select); ~6 = sub-mHa sweet spot
double	tol {1e-4}
	ISDF rank cut (fallback when neither count is set)
int	grid_max_angular {110}
double	grid_radial_precision {1e-7}
double	reg {1e-10}
ThcRegType	reg_type {ThcRegType::Eig}
size_t	memory_budget {size_t(1) << 30}
	bytes, for the DF B-tensor build

Member Data Documentation

c_isdf

double occ::qm::cc::ThcOptions::c_isdf

Initial value:

{
      6.0}

count = round(c_isdf * n_select); ~6 = sub-mHa sweet spot

grid_max_angular

int occ::qm::cc::ThcOptions::grid_max_angular {110}

grid_radial_precision

double occ::qm::cc::ThcOptions::grid_radial_precision {1e-7}

memory_budget

size_t occ::qm::cc::ThcOptions::memory_budget {size_t(1) << 30}

bytes, for the DF B-tensor build

method

IsdfMethod occ::qm::cc::ThcOptions::method {IsdfMethod::Cholesky}

n_isdf

int occ::qm::cc::ThcOptions::n_isdf {-1}

absolute point count; <=0 -> use c_isdf / tol

reg

double occ::qm::cc::ThcOptions::reg {1e-10}

reg_type

ThcRegType occ::qm::cc::ThcOptions::reg_type {ThcRegType::Eig}

select_basis

ThcSelectBasis occ::qm::cc::ThcOptions::select_basis {ThcSelectBasis::AO}

tol

double occ::qm::cc::ThcOptions::tol {1e-4}

ISDF rank cut (fallback when neither count is set)

---

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

• /home/runner/work/occ/occ/include/occ/qm/cc/thc.h