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. * * ### setomega ### Determines optimal omega overrelaxation parameter for relaxing potentials according to a semiempirical formula due to B.Sobczak's MSc thesis, Torun 2002
Source file: setomega.f
Intrinsic Functions Called DOUBLE PRECISION DBLE GENERIC*8 COS, SQRT
Parameter Variables Used REAL*8 A (A = 0.603) REAL*8 B (B = 0.79)
Local Variables (+ indicates altered content) REAL*8 +RHO
Referenced Common Block Variables (+ indicates altered content) CONSFP REAL*8 PII GRIDI INTEGER MXNMU, NNI
Description gnuplot fit to omega_orb (FH) a = 1.07272 +/- 0.01652 (1.54%) b = -0.145639 +/- 0.03261 (22.39%) gnuplot fit to omega_orb (LiH) a = 1.26598 +/- 0.04347 (3.433%) b = -0.528979 +/- 0.08577 (16.21%)
Source file: setomega.f
Intrinsic Functions Called DOUBLE PRECISION DBLE GENERIC*8 COS, SQRT
Parameter Variables Used REAL*8 A (A = 1.073) REAL*8 B (B = -0.1456)
Local Variables (+ indicates altered content) REAL*8 +RHO
Referenced Common Block Variables (+ indicates altered content) CONSFP REAL*8 PII GRIDI INTEGER MXNMU, NNI
Description gnuplot fit to omega_pot (FH) a = 0.568667 +/- 0.007234 (1.272%) b = 0.863499 +/- 0.01428 (1.654%) gnuplot fit to omega_pot (LiH) a = 0.52864 +/- 0.005446 (1.03%) b = 0.942668 +/- 0.01075 (1.14%)
Source file: setomega.f
Intrinsic Functions Called DOUBLE PRECISION DBLE GENERIC*8 COS, SQRT
Parameter Variables Used REAL*8 A (A = 0.5687) REAL*8 B (B = 0.8635)
Local Variables (+ indicates altered content) REAL*8 +RHO
Referenced Common Block Variables (+ indicates altered content) CONSFP REAL*8 PII GRIDI INTEGER MXNMU, NNI
Description optimal omega for 2nd-order stencil
Source file: setomega.f
Intrinsic Functions Called DOUBLE PRECISION DBLE GENERIC*8 COS, SQRT
Parameter Variables Used REAL*8 A (A = 1.0) REAL*8 B (B = 0.0)
Local Variables (+ indicates altered content) REAL*8 +RHO
Referenced Common Block Variables (+ indicates altered content) CONSFP REAL*8 PII GRIDI INTEGER MXNMU, NNI