occ::qm::cc::ThcMP2Options Struct Reference

#include <thc_mp2.h>

Collaboration diagram for occ::qm::cc::ThcMP2Options:

Public Attributes
ThcOptions	thc {}
	ISDF / LS-THC factorisation options (shared with CCSD)
int	n_laplace {14}
	Laplace quadrature points for the energy denominator.
int	n_frozen {0}
	lowest occupied orbitals dropped from the correlation
std::size_t	memory_budget {std::size_t(1) << 30}
	DF B-tensor build budget.
bool	opposite_spin_only {false}

Member Data Documentation

memory_budget

std::size_t occ::qm::cc::ThcMP2Options::memory_budget {std::size_t(1) << 30}

DF B-tensor build budget.

n_frozen

int occ::qm::cc::ThcMP2Options::n_frozen {0}

lowest occupied orbitals dropped from the correlation

n_laplace

int occ::qm::cc::ThcMP2Options::n_laplace {14}

Laplace quadrature points for the energy denominator.

opposite_spin_only

bool occ::qm::cc::ThcMP2Options::opposite_spin_only {false}

thc

ThcOptions occ::qm::cc::ThcMP2Options::thc {}

ISDF / LS-THC factorisation options (shared with CCSD)

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

• /home/runner/work/occ/occ/include/occ/qm/cc/thc_mp2.h