mo_window Module Reference

Common selection and union operations for contiguous molecular-orbital windows. More...

Data Types
type	mo_window_type

Functions/Subroutines
subroutine, public	determine_mo_window (eigenvalues, n_mo, n_occ, cutoff_occ, cutoff_empty, window)
	Selects one contiguous MO window from an ordered reference spectrum.
subroutine, public	combine_mo_windows (spin_windows, combined_window, windows_differ)
	Forms the smallest contiguous window covering all supplied spin windows.

Detailed Description

Common selection and union operations for contiguous molecular-orbital windows.

Function/Subroutine Documentation

determine_mo_window()

subroutine, public mo_window::determine_mo_window	(	real(kind=dp), dimension(:), intent(in)	eigenvalues,
		integer, intent(in)	n_mo,
		integer, intent(in)	n_occ,
		real(kind=dp), intent(in)	cutoff_occ,
		real(kind=dp), intent(in)	cutoff_empty,
		type(mo_window_type), intent(out)	window )

Selects one contiguous MO window from an ordered reference spectrum.

The input spectrum is supplied by the caller because different workflows may store more entries than the number of physical MOs to which a cutoff applies. The returned bounds are absolute, one-based indices in the caller's MO numbering.

Parameters

eigenvalues	Reference eigenvalues for one spin channel.
n_mo	Number of physical MOs covered by the reference spectrum.
n_occ	Number of occupied MOs in that channel.
cutoff_occ	Occupied-state energy window; non-positive means no occupied cutoff.
cutoff_empty	Empty-state energy window; non-positive means no empty-state cutoff.
window	Selected absolute MO window (OUT).

Definition at line 43 of file mo_window.F.

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combine_mo_windows()

subroutine, public mo_window::combine_mo_windows	(	type(mo_window_type), dimension(:), intent(in)	spin_windows,
		type(mo_window_type), intent(out)	combined_window,
		logical, intent(out)	windows_differ )

Forms the smallest contiguous window covering all supplied spin windows.

Parameters

spin_windows	Per-spin absolute MO windows.
combined_window	Union of the supplied windows (OUT).
windows_differ	True if at least two input windows have different bounds (OUT).

Definition at line 97 of file mo_window.F.

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