hfx_contract_block Module Reference

routines to contract density matrix blocks with the for center integrals to yield the Kohn-Sham matrix. The specialized routines are about 1.2-2.0 as fast as the default one. More...

Functions/Subroutines
subroutine, public	contract_block (ma_max, mb_max, mc_max, md_max, kbd, kbc, kad, kac, pbd, pbc, pad, pac, prim, scale)
	... More...

Detailed Description

routines to contract density matrix blocks with the for center integrals to yield the Kohn-Sham matrix. The specialized routines are about 1.2-2.0 as fast as the default one.

History

10.2009 created [Joost VandeVondele]

Author

Joost VandeVondele

Function/Subroutine Documentation

contract_block()

subroutine, public hfx_contract_block::contract_block	(	integer	ma_max,
		integer	mb_max,
		integer	mc_max,
		integer	md_max,
		real(kind=dp), dimension(mb_max*md_max)	kbd,
		real(kind=dp), dimension(mb_max*mc_max)	kbc,
		real(kind=dp), dimension(ma_max*md_max)	kad,
		real(kind=dp), dimension(ma_max*mc_max)	kac,
		real(kind=dp), dimension(mb_max*md_max)	pbd,
		real(kind=dp), dimension(mb_max*mc_max)	pbc,
		real(kind=dp), dimension(ma_max*md_max)	pad,
		real(kind=dp), dimension(ma_max*mc_max)	pac,
		real(kind=dp), dimension(ma_max*mb_max*mc_max*md_max)	prim,
		real(kind=dp)	scale
	)

...

Parameters

ma_max	...
mb_max	...
mc_max	...
md_max	...
kbd	...
kbc	...
kad	...
kac	...
pbd	...
pbc	...
pad	...
pac	...
prim	...
scale	...

Definition at line 41 of file hfx_contract_block.F.

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