madness::ExchangeCommutator::ThreeRangeOptions Struct Reference

#include <exchange_commutator.h>

Collaboration diagram for madness::ExchangeCommutator::ThreeRangeOptions:

Public Attributes
double	alpha_hi = 1.0e4
	medium / tight boundary (≡ alpha_star)
double	alpha_lo = 1.0
	diffuse / medium boundary
double	eps_gfit = 1.0e-6
double	hi = 10.0
double	lo = 1.0e-6
LowRankFunctionParameters	lrfparam_diffuse
LowRankFunctionParameters	lrfparam_medium
int	max_taylor_order = 15
bool	medium_use_6d = false
bool	medium_use_taylor = true

Detailed Description

Options for the three-range LRF k-commutator variant. Partition the Coulomb GFit into:

• diffuse (α_μ < alpha_lo): wide Gaussians, large-ve LRF, low rank
• medium (alpha_lo ≤ α_μ ≤ alpha_hi): tighter LRF
• tight (α_μ > alpha_hi): discard (δ-cancellation in commutator) See lrf_three_range_gfit.md for the derivation.

Member Data Documentation

alpha_hi

double madness::ExchangeCommutator::ThreeRangeOptions::alpha_hi = 1.0e4

medium / tight boundary (≡ alpha_star)

Referenced by main().

alpha_lo

double madness::ExchangeCommutator::ThreeRangeOptions::alpha_lo = 1.0

diffuse / medium boundary

Referenced by main().

eps_gfit

double madness::ExchangeCommutator::ThreeRangeOptions::eps_gfit = 1.0e-6

hi

double madness::ExchangeCommutator::ThreeRangeOptions::hi = 10.0

lo

double madness::ExchangeCommutator::ThreeRangeOptions::lo = 1.0e-6

lrfparam_diffuse

LowRankFunctionParameters madness::ExchangeCommutator::ThreeRangeOptions::lrfparam_diffuse

Per-range LRF construction parameters; both default-constructed. Caller is expected to set radius / volume_element / tol / lmax / f12type per range before invocation.

Referenced by main().

lrfparam_medium

LowRankFunctionParameters madness::ExchangeCommutator::ThreeRangeOptions::lrfparam_medium

Referenced by main().

max_taylor_order

int madness::ExchangeCommutator::ThreeRangeOptions::max_taylor_order = 15

Max Taylor order for project_from_operator (passed straight through; default matches lowrankfunction.h's own default).

medium_use_6d

bool madness::ExchangeCommutator::ThreeRangeOptions::medium_use_6d = false

If true, the medium slab is treated by a 6D apply with a partial-Coulomb operator (only the medium Gaussians) instead of any LRF. The diffuse slab still uses the LRF path. Mutually exclusive with medium_use_taylor; takes precedence.

Referenced by main().

medium_use_taylor

bool madness::ExchangeCommutator::ThreeRangeOptions::medium_use_taylor = true

If true, build the medium-range LRF via project_from_operator (Taylor / direct construction) instead of random-Y project(). Mandatory for the medium slab in isolation: random-Y stalls at large error without diffuse anchor functions.

Referenced by main().

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

• exchange_commutator.h