REAL FUNCTION SETOMEGA ( )

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

REAL FUNCTION SETOMEGAORB ( )

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

REAL FUNCTION SETOMEGAPOT ( )

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

REAL FUNCTION SETOMEGAPOT2 ( )

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