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
subroutine, public	mult_G_ov_G2_grid (cell, pw_pool, rho_gspace, funcG_times_rho, idir, my_chi, error)
	Given the current density on the PW grid in reciprcal space (obtained by FFT), calculate the integral {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)
Variables
CHARACTER(len=*), parameter, private	moduleN = 'qs_linres_nmr_epr_common_utils'

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 Documentation

subroutine,public qs_linres_nmr_epr_common_utils::mult_G_ov_G2_grid	(	TYPE(cell_type),pointer	cell,
		TYPE(pw_pool_type),pointer	pw_pool,
		TYPE(pw_p_type),pointer	rho_gspace,
		TYPE(pw_p_type)	funcG_times_rho,
		INTEGER,intent(in)	idir,
		REAL(dp),intent(in)	my_chi,
		TYPE(cp_error_type),intent(inout)	error
	)

Given the current density on the PW grid in reciprcal space (obtained by FFT), calculate the integral {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)