occ::qm::cc::ThcMP2Result Struct Reference

#include <thc_mp2.h>

Public Attributes
double	same_spin {0.0}
	same-spin (αα+ββ) correlation energy
double	opposite_spin {0.0}
	opposite-spin (αβ) correlation energy
double	total {0.0}
	same_spin + opposite_spin
int	n_isdf {0}
	THC interpolation points used.
int	n_laplace {0}
	Laplace points used.
double	laplace_max_rel_error {0.0}
	quadrature error over the gap range

Member Data Documentation

laplace_max_rel_error

double occ::qm::cc::ThcMP2Result::laplace_max_rel_error {0.0}

quadrature error over the gap range

n_isdf

int occ::qm::cc::ThcMP2Result::n_isdf {0}

THC interpolation points used.

n_laplace

int occ::qm::cc::ThcMP2Result::n_laplace {0}

Laplace points used.

opposite_spin

double occ::qm::cc::ThcMP2Result::opposite_spin {0.0}

opposite-spin (αβ) correlation energy

same_spin

double occ::qm::cc::ThcMP2Result::same_spin {0.0}

same-spin (αα+ββ) correlation energy

total

double occ::qm::cc::ThcMP2Result::total {0.0}

same_spin + opposite_spin

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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