qs_ao_translations Module Reference

Analytic translations of finite or periodized Gaussian AO functions. More...

Functions/Subroutines
subroutine, public	ao_translation_matrices (qs_env, shifts, translations, periodic_grid)
	Overlaps with translated ket Gaussians, U(a) psi(r) = psi(r+a).

Detailed Description

Analytic translations of finite or periodized Gaussian AO functions.

Author

Thomas D. Kuehne, tkueh.nosp@m.ne@c.nosp@m.p2k.o.nosp@m.rg

Function/Subroutine Documentation

ao_translation_matrices()

subroutine, public qs_ao_translations::ao_translation_matrices	(	type(qs_environment_type), pointer	qs_env,
		real(dp), dimension(:, :), intent(in)	shifts,
		type(dbcsr_p_type), dimension(:), pointer	translations,
		integer, dimension(3), intent(in), optional	periodic_grid )

Overlaps with translated ket Gaussians, U(a) psi(r) = psi(r+a).

Parameters

qs_env	Quickstep environment supplying primitive AOs and their distribution
shifts	Cartesian translation vectors in internal bohr
translations	Newly allocated nonsymmetric primitive-size matrices, released by caller
periodic_grid	If present, sum images of the grid-expanded periodic cell; otherwise finite

Note

Arbitrary shifts use their own overlap screening, not the SCF neighbour list.

Definition at line 51 of file qs_ao_translations.F.

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