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qs_linres_nmr_epr_common_utils.F File Reference

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Modules

module  qs_linres_nmr_epr_common_utils
 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)
 

Functions/Subroutines

subroutine, public qs_linres_nmr_epr_common_utils::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) More...