EXCHANGE_CORRECTION

Parameters influencing exchange corrections to RPA. No gradients available. [Edit on GitHub]

Keywords

SECTION_PARAMETERS
BLOCK_SIZE
USE_HFX_IMPLEMENTATION

Keyword descriptions

SECTION_PARAMETERS: enum = NONE 

Usage: &EXCHANGE_CORRECTION AXK

Valid values:

NONE Apply no exchange correction.
AXK Apply Approximate eXchange Kernel (AXK) correction.
SOSEX Apply Second Order Screened eXchange (SOSEX) correction.

Choose the kind of exchange correction. [Edit on GitHub]

BLOCK_SIZE: integer = 1 

Usage: BLOCK_SIZE 1

Choose the block size of the contraction step. Larger block sizes improve performance but require more memory (quadratically!, number of stored elements: \(o^2\cdot N_B^2\)). Nonpositive numbers turn off blocking. [Edit on GitHub]

USE_HFX_IMPLEMENTATION: logical = F 

Lone keyword: T

Usage: USE_HFX_IMPLEMENTATION T

Use a HF-based implementation with RI_RPA%HF section. Recommended for large systems. [Edit on GitHub]