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_real, src_imag, dst_real, dst_imag, qs_kpoint, ikred, isym, para_env, 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_fm_type), intent(in)	src_real,
		type(cp_fm_type), intent(in)	src_imag,
		type(cp_fm_type), intent(in)	dst_real,
		type(cp_fm_type), intent(in)	dst_imag,
		type(kpoint_type), pointer	qs_kpoint,
		integer, intent(in)	ikred,
		integer, intent(in)	isym,
		type(mp_para_env_type), pointer	para_env,
		logical, intent(out)	success,
		character(len=*), intent(out)	reason
	)

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

Parameters

src_real	real part of source MO coefficients
src_imag	imaginary part of source MO coefficients
dst_real	real part of transformed MO coefficients
dst_imag	imaginary part of 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
para_env	global parallel environment
success	true if the transformation was performed
reason	diagnostic message

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