Routine to return block diagonal density matrix. Blocks correspond to the atomic densities. More...

Functions/Subroutines
subroutine, public	calculate_atomic_block_dm (pmatrix, matrix_s, atomic_kind_set, qs_kind_set, nspin, nelectron_spin, ounit, para_env)
	returns a block diagonal density matrix. Blocks correspond to the atomic densities.

Detailed Description

Routine to return block diagonal density matrix. Blocks correspond to the atomic densities.

History: 2006.03 Moved here from qs_scf.F [Joost VandeVondele] 2022.05 split from qs_initial_guess.F to break circular dependency [Harald Forbert]

Function/Subroutine Documentation

subroutine, public qs_atomic_block::calculate_atomic_block_dm	(	type(dbcsr_p_type), dimension(:), intent(inout)	pmatrix,
		type(dbcsr_type), intent(inout)	matrix_s,
		type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		type(qs_kind_type), dimension(:), pointer	qs_kind_set,
		integer, intent(in)	nspin,
		integer, dimension(:), intent(in)	nelectron_spin,
		integer, intent(in)	ounit,
		type(mp_para_env_type)	para_env
	)

returns a block diagonal density matrix. Blocks correspond to the atomic densities.

Parameters

Definition at line 54 of file qs_atomic_block.F.

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