Options for a post-HF correlation calculation on a converged SCF wavefunction. More...

#include <correlation.h>

Public Attributes
std::string	method {"mp2"}
	mp2 \| ccsd \| ccsd(t) (with optional ri-/df-/thc- prefix)

std::string	backend {"auto"}
	auto \| conventional/exact \| ri/df \| thc

std::string	aux_basis {}
	empty = auto-resolve (correlation fitting)

std::string	spin_scaling {"none"}
	none \| scs \| sos (MP2 only)

int	n_frozen {-1}
	-1 = auto (chemical core), 0 = all-electron

double	max_memory_gb {1.0}
	integral-build memory budget

int	max_cycle {100}
	CC amplitude iterations.

double	tol {1e-9}
	CC convergence on the correlation energy.

double	thc_c_isdf {6.0}
	THC rank = c * n_select.

std::string	thc_isdf_method {"cholesky"}
	cholesky \| qr

int	thc_grid_angular {110}
	candidate-grid max angular pts

double	thc_grid_radial_precision {1e-7}
	candidate-grid radial precision

int	laplace_points {14}
	THC-MP2 Laplace quadrature points.

Detailed Description

Options for a post-HF correlation calculation on a converged SCF wavefunction.

All fields are plain strings/scalars so language bindings (Python, JS, Lua) can expose them directly. Backend prefixes in method ("ri-mp2", "thc-ccsd(t)") are honoured exactly as on the CLI.

Member Data Documentation

◆ aux_basis

std::string occ::driver::CorrelationOptions::aux_basis {}

empty = auto-resolve (correlation fitting)

◆ backend

std::string occ::driver::CorrelationOptions::backend {"auto"}

auto | conventional/exact | ri/df | thc

◆ laplace_points

int occ::driver::CorrelationOptions::laplace_points {14}

THC-MP2 Laplace quadrature points.

◆ max_cycle

int occ::driver::CorrelationOptions::max_cycle {100}

CC amplitude iterations.

◆ max_memory_gb

double occ::driver::CorrelationOptions::max_memory_gb {1.0}

integral-build memory budget

◆ method

std::string occ::driver::CorrelationOptions::method {"mp2"}

mp2 | ccsd | ccsd(t) (with optional ri-/df-/thc- prefix)

◆ n_frozen

int occ::driver::CorrelationOptions::n_frozen {-1}

-1 = auto (chemical core), 0 = all-electron

◆ spin_scaling

std::string occ::driver::CorrelationOptions::spin_scaling {"none"}

none | scs | sos (MP2 only)

◆ thc_c_isdf

double occ::driver::CorrelationOptions::thc_c_isdf {6.0}

THC rank = c * n_select.

◆ thc_grid_angular

int occ::driver::CorrelationOptions::thc_grid_angular {110}

candidate-grid max angular pts

◆ thc_grid_radial_precision

double occ::driver::CorrelationOptions::thc_grid_radial_precision {1e-7}

candidate-grid radial precision

◆ thc_isdf_method

std::string occ::driver::CorrelationOptions::thc_isdf_method {"cholesky"}

cholesky | qr

◆ tol

double occ::driver::CorrelationOptions::tol {1e-9}

CC convergence on the correlation energy.

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

/home/runner/work/occ/occ/include/occ/driver/correlation.h

Public Attributes