Utilities for transforming k-point MO coefficients under symmetry operations. More...

Functions/Subroutines
logical function, public	kpoint_same_periodic (xkp_a, xkp_b)
	Compare two fractional k-points modulo reciprocal lattice vectors.
subroutine, public	kpoint_transform_scf_mo (src, dst, qs_kpoint, ikred, isym, success, reason)
	Transform one SCF MO coefficient matrix to an equivalent full-mesh k-point.

Detailed Description

Utilities for transforming k-point MO coefficients under symmetry operations.

Function/Subroutine Documentation

logical function, public kpoint_mo_symmetry_methods::kpoint_same_periodic	(	real(kind=dp), dimension(3), intent(in)	xkp_a,
		real(kind=dp), dimension(3), intent(in)	xkp_b )

Compare two fractional k-points modulo reciprocal lattice vectors.

Parameters

xkp_a	first k-point
xkp_b	second k-point

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subroutine, public kpoint_mo_symmetry_methods::kpoint_transform_scf_mo	(	type(cp_cfm_type), intent(in)	src,
		type(cp_cfm_type), intent(in)	dst,
		type(kpoint_type), pointer	qs_kpoint,
		integer, intent(in)	ikred,
		integer, intent(in)	isym,
		logical, intent(out)	success,
		character(len=*), intent(out)	reason )

Transform one SCF MO coefficient matrix to an equivalent full-mesh k-point.

Parameters

src	source MO coefficients
dst	transformed MO coefficients
qs_kpoint	SCF k-point object containing symmetry operations
ikred	representative k-point index
isym	symmetry operation index; 0 direct copy, -1 time reversal
success	true if the transformation was performed
reason	diagnostic message

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