Contains utility routines for the active space module. More...

Functions/Subroutines
subroutine, public	subspace_matrix_to_array (source_matrix, target_array, row_index, col_index)
	Copy a (square portion) of a `cp_fm_type` matrix to a standard 1D Fortran array.

subroutine, public	eri_to_array (eri_env, array, active_orbitals, spin1, spin2)
	Copy the eri tensor for spins isp1 and isp2 to a standard 1D Fortran array.

Detailed Description

Contains utility routines for the active space module.

Function/Subroutine Documentation

subroutine, public qs_active_space_utils::subspace_matrix_to_array	(	type(cp_fm_type), intent(in)	source_matrix,
		real(kind=dp), dimension(:), intent(out)	target_array,
		integer, dimension(:), intent(in)	row_index,
		integer, dimension(:), intent(in)	col_index
	)

Copy a (square portion) of a cp_fm_type matrix to a standard 1D Fortran array.

Parameters

source_matrix	the matrix from where the data is taken
target_array	the array were the data is copied to
row_index	a list containing the row subspace indices
col_index	a list containing the column subspace indices

Definition at line 45 of file qs_active_space_utils.F.

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subroutine, public qs_active_space_utils::eri_to_array	(	type(eri_type), intent(in)	eri_env,
		real(kind=dp), dimension(:), intent(inout)	array,
		integer, dimension(:, :), intent(in)	active_orbitals,
		integer, intent(in)	spin1,
		integer, intent(in)	spin2
	)

Copy the eri tensor for spins isp1 and isp2 to a standard 1D Fortran array.

Parameters

eri_env	the eri environment
array	the 1D Fortran array where the eri are copied to
active_orbitals	a list containing the active orbitals indices
spin1	the spin of the bra
spin2	the spin of the ket

Definition at line 85 of file qs_active_space_utils.F.

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