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. * * ### flypsupcs ### Calculates the correlation potential of Lee, Yang and Parr (PRB 37 (1988) 785, eq.23, i.e. using the closed-shell formula); it is returned in wk10
Source file: flypsupcs.f
Intrinsic Functions Called GENERIC*8 ABS, EXP
External Functions and Subroutines Called SUBROUTINE COPY, N2F, NFNG
Parameter Variables Used REAL*8 CONST13 (CONST13 = 1.D0/3.D0) REAL*8 CONST23 (CONST23 = 2.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 +CF, +F1, +G0, +G1 REAL*8 +G2, +G3, +RH
Referenced Common Block Variables (+ indicates altered content) CONSFP REAL*8 ONE, PII CONSFP REAL*8 PRECIS, THREE CONSINT INTEGER IONE GRIDI INTEGER MXSIZE
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 ### flypsupcs1 ### Calculates the correlation potential of Lee, Yang and Parr (PRB 37 (1988) 785, eq.23, i.e. using the closed-shell formula with the gradient terms omitted). The potential is returned in wk10.
Source file: flypsupcs.f
Intrinsic Functions Called GENERIC*8 ABS, EXP
Parameter Variables Used REAL*8 CONST13 (CONST13 = 1.D0/3.D0) REAL*8 CONST23 (CONST23 = 2.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 +CF, +RH
Referenced Common Block Variables (+ indicates altered content) CONSFP REAL*8 ONE, PII CONSFP REAL*8 PRECIS, THREE GRIDI INTEGER MXSIZE