sparse_block_storage_gbl Module Reference

Storage for blocks in sparse transformation. More...

Data Types
type	sparse_block_storage_obj
	Storage of integral blocks. More...

Functions/Subroutines
subroutine	reset (this, nblocks, scratch)
	Initialize block storage.

Detailed Description

Storage for blocks in sparse transformation.

Authors

J Benda

Date

2025

Auxiliary module for use in the sparse AO-to-MO transformation of two-electron integrals. Contains particullarly the type "sparse_block_storage_obj", which is responsible for abstraction of access to memory- or disk-stored integrals in the sparse transformation.

Function/Subroutine Documentation

reset()

subroutine sparse_block_storage_gbl::reset	(	class(sparse_block_storage_obj), intent(inout)	this,
		integer, intent(in)	nblocks,
		character(len=*), intent(in)	scratch )

Initialize block storage.

Authors

J Benda

Date

2025

If non-empty scratch is given, this subroutine will create two binary files for the arrays Ri and Rv. Otherwise, a memory-only slot array is set up for later use.