Commit 45cb2172 authored by Gregor Michalicek's avatar Gregor Michalicek

Fixed incompatibility between cartesian and film flags in inpgen

It is possible to fix this at different places in the code. I
hope the here chosen code part is adequate for this fix.
parent 64f379bd
......@@ -329,8 +329,10 @@
z_max = 2 * (MAX(z_max,-z_min) + 3.0) ! how much space do we need in z-dir.
a3(3) = MAX( a3(3), z_max/(aa*scale(3)) ) ! adjust a3(3) so that it fits
atompos(3,1:abs(natin)) = ! rescale to internal coordinates
+ atompos(3,1:abs(natin))/(a3(3)*aa*scale(3))
IF(.NOT.cartesian) THEN
atompos(3,1:abs(natin)) = ! rescale to internal coordinates
+ atompos(3,1:abs(natin))/(a3(3)*aa*scale(3))
END IF
ENDIF
......
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