qs_linres_nmr_epr_common_utils Module Reference

given the response wavefunctions obtained by the application of the (rxp), p, and ((dk-dl)xp) operators, here the current density vector (jx, jy, jz) is computed for the 3 directions of the magnetic field (Bx, By, Bz) More...

Functions/Subroutines
subroutine, public	mult_g_ov_g2_grid (pw_pool, rho_gspace, funcg_times_rho, idir, my_chi)
	Given the current density on the PW grid in reciprcal space (obtained by FFT), calculate the integral \int_{r}[ ((r-r') x j(r))/|r-r'|^3 ] = Bind(r') which in reciprcal space reads (for G/=0) i G/|G|^2 x J(G)

Detailed Description

given the response wavefunctions obtained by the application of the (rxp), p, and ((dk-dl)xp) operators, here the current density vector (jx, jy, jz) is computed for the 3 directions of the magnetic field (Bx, By, Bz)

History

created 02-2006 [MI]

Author

MI

Function/Subroutine Documentation

mult_g_ov_g2_grid()

subroutine, public qs_linres_nmr_epr_common_utils::mult_g_ov_g2_grid	(	type(pw_pool_type), pointer	pw_pool,
		type(pw_c1d_gs_type), intent(in)	rho_gspace,
		type(pw_c1d_gs_type), intent(inout)	funcg_times_rho,
		integer, intent(in)	idir,
		real(dp), intent(in)	my_chi
	)

Given the current density on the PW grid in reciprcal space (obtained by FFT), calculate the integral \int_{r}[ ((r-r') x j(r))/|r-r'|^3 ] = Bind(r') which in reciprcal space reads (for G/=0) i G/|G|^2 x J(G)

Parameters

pw_pool	...
rho_gspace	...
funcG_times_rho	...
idir	...
my_chi	...

Author

MI

Note

The G=0 component is not comnputed here, but can be evaluated through the susceptibility and added to the shift in a second time

This method would not work for a non periodic system It should be generalized like the calculation of Hartree

Definition at line 56 of file qs_linres_nmr_epr_common_utils.F.

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