Commit d42bd499 authored by Gregor Michalicek's avatar Gregor Michalicek

Bugfix in writing of forcemix to inp.xml

parent a8e70e8a
...@@ -222,11 +222,11 @@ SUBROUTINE w_inpXML(& ...@@ -222,11 +222,11 @@ SUBROUTINE w_inpXML(&
! <geometryOptimization l_f="F" xa="2.00000" thetad="330.00000" epsdisp="0.00001" epsforce="0.00001"/> ! <geometryOptimization l_f="F" xa="2.00000" thetad="330.00000" epsdisp="0.00001" epsforce="0.00001"/>
190 FORMAT(' <geometryOptimization l_f="',l1,'" forcealpha="',f0.8,'" forcemix="',a,'" epsdisp="',f0.8,'" epsforce="',f0.8,'"/>') 190 FORMAT(' <geometryOptimization l_f="',l1,'" forcealpha="',f0.8,'" forcemix="',a,'" epsdisp="',f0.8,'" epsforce="',f0.8,'"/>')
SELECT CASE (input%forcemix) SELECT CASE (input%forcemix)
CASE (1) CASE (0)
mixingScheme='straight' mixingScheme='straight'
CASE (2) CASE (1)
mixingScheme='CG' mixingScheme='CG'
CASE (3) CASE (2)
mixingScheme='BFGS' mixingScheme='BFGS'
CASE DEFAULT CASE DEFAULT
mixingScheme='errorUnknownMixing' mixingScheme='errorUnknownMixing'
......
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