c***************************************************************** c***************************************************************** c***************************************************************** c GGA c The Generalized Gradient Approximation c GGA is a way to improve the local spin density approximation c by adding nonlocal gradients in the evaluation of the exchange- c correlation energy and potential. These functions and subroutines c are based on programs made by John Perdew, Tulane University, c New Orleans, Louisiana, USA. Email: PY03APF%music.tcs.tulane.edu c The modifications necessary to fit them to the atom program was c made by Tomas Holmquist 1993 (so now you know who to blame). c Email: tomash@fy.chalmers.se c A more thorough description of the GGA used may be found in c J.P. Perdew et al, Phys. Rev. B (46) 1992 pp. 6671-6687. c The GGA package is: c function deriv c subroutine grad c subroutine grabgr c subroutine laplac c subroutine spline c subroutine splint c subroutine ggaexc c subroutine exchen c subroutine ldaec c subroutine gcor c subroutine ggaec c subroutine ggauxc c subroutine exchpt c subroutine ldauc c subroutine ggauc c The grad, grabgr, and laplace subroutines uses the function deriv c to calculate different derivatives with respect to the radial c coordinate r. Spline and splint calculates the cubic spline c interpolation which is used in function deriv. c The two main subprograms, ggaexc and ggauxc, calculates c the exchange-correlation energy and potential respectively. c The other subroutines are modified versions of Perdew's program. c***************************************************************** c*****************************************************************