Argument Definitions (+ indicates altered content) REAL*8 RHOT(*), RHOTDOWN(*), RHOTUP(*) REAL*8 +WK0(*), +WK1(*), +WK10(*), +WK2(*) REAL*8 WK3(*), +WK4(*), +WK5(*), WK6(*) REAL*8 WK7(*), WK8(*), WK9
Description * Copyright (C) 2010 Jacek Kobus* * This program is free software; you can redistribute it and/or modify * it under the terms of the GNU General Public License version 2 as * published by the Free Software Foundation. * * ### flypsup ### Calculates the correlation potential of Lee, Yang and Parr (PRB 37 (1988) 785); it is returned in wk10 Eq. 25 gives the contribution due to the density of alpha electrons. Check the formula! Below the corresponding terms for the beta electrons have been added. (note that 1/2 factor scales these contributions)
Source file: flypsup.f
Intrinsic Functions Called GENERIC*8 ABS, EXP
External Functions and Subroutines Called SUBROUTINE ADD, AXPY, COPY, N2F SUBROUTINE NFNG, PROD, SCAL
Parameter Variables Used REAL*8 CONST13 (CONST13 = 1.D0/3.D0) REAL*8 CONST23 (CONST23 = 2.D0/3.D0) REAL*8 CONST43 (CONST43 = 4.D0/3.D0) REAL*8 CONST53 (CONST53 = 5.D0/3.D0) REAL*8 CONST83 (CONST83 = 8.D0/3.D0) REAL*8 A (A = 0.04918D0) REAL*8 B (B = 0.132D0) REAL*8 C (C = 0.2533D0) REAL*8 D (D = 0.349D0)
Local Variables (+ indicates altered content) INTEGER +I REAL*8 AB, +AB12, +AB36, +AB4 REAL*8 +AB9, +CF, +RH, +RH1 REAL*8 +RH2, +T, +T23, +T53
Referenced Common Block Variables (+ indicates altered content) CONSFP REAL*8 FOUR, HALF CONSFP REAL*8 ONE, PII CONSFP REAL*8 PRECIS, THREE CONSFP REAL*8 TWO CONSINT INTEGER IONE GRIDI INTEGER MXSIZE