qs_atomic_block.F File Reference

#include "./base/base_uses.f90"

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

Functions/Subroutines
subroutine, public	qs_atomic_block::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. More...