qs_active_space_utils Module Reference

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.
pure subroutine, public	find_degenerate_splits (eigenvalues, active, eps_degenerate, npairs, first_active, first_other)
	Finds pairs of degenerate orbitals of which one is active and the other is not, i.e. sets of degenerate orbitals that are split by the active space.

Detailed Description

Contains utility routines for the active space module.

History

04.2023 created [SB]

Author

SB

Function/Subroutine Documentation

subspace_matrix_to_array()

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 44 of file qs_active_space_utils.F.

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eri_to_array()

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 84 of file qs_active_space_utils.F.

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find_degenerate_splits()

pure subroutine, public qs_active_space_utils::find_degenerate_splits	(	real(kind=dp), dimension(:), intent(in)	eigenvalues,
		integer, dimension(:), intent(in)	active,
		real(kind=dp), intent(in)	eps_degenerate,
		integer, intent(out)	npairs,
		integer, intent(out)	first_active,
		integer, intent(out)	first_other )

Finds pairs of degenerate orbitals of which one is active and the other is not, i.e. sets of degenerate orbitals that are split by the active space.

Parameters

eigenvalues	orbital energies of the available orbitals
active	indices of the active orbitals; indices outside the available orbitals are skipped
eps_degenerate	energy difference below which two orbitals count as degenerate
npairs	number of split pairs
first_active	active orbital of the first split pair (0 if there is none)
first_other	non-active orbital of the first split pair (0 if there is none)

Definition at line 165 of file qs_active_space_utils.F.

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