Hi Sorry. I use SIESTA short time ago. I don't know what is "return" stament and Where Do I put this stament?
Gregorio García > > Hi, > > Forgot the "return" statement ?. > R. > > >> Hi all >> I am trying to optimize a crystal with some restrictions, such alpha, >> beta, and gamma angles are constants. Moreover, I also want to fix the >> unit-cell side lengths to their initial values for b and c. This is my >> file constr.f: >> >> subroutine constr( cell, na, isa, amass, xa, stress, fa, ntcon ) >> c ***************************************************************** >> c User-written routine to implement specific geometric constraints, >> c by orthogonalizing the forces and stress to undesired changes. >> c Arguments: >> c real*8 cell(3,3) : input lattice vectors (Bohr) >> c integer na : input number of atoms >> c integer isa(na) : input species indexes >> c real*8 amass(na) : input atomic masses >> c real*8 xa(3,na) : input atomic cartesian coordinates (Bohr) >> c real*8 stress( 3,3) : input/output stress tensor (Ry/Bohr**3) >> c real*8 fa(3,na) : input/output atomic forces (Ry/Bohr) >> c integer ntcon : total number of positions constr. imposed >> c ***************************************************************** >> implicit none >> integer na, isa(na), ntcon, ia >> double precision amass(na), cell(3,3), fa(3,na), >> . stress(3,3), xa(3,na) >> >> double precision fav, stressav >> >> c Write here your problem-specific code. >> >> stress(1,2) = 0.0d0 >> stress(1,3) = 0.0d0 >> >> stress(2,1) = 0.0d0 >> stress(2,2) = 0.0d0 >> stress(2,3) = 0.0d0 >> >> stress(3,1) = 0.0d0 >> stress(3,2) = 0.0d0 >> stress(3,3) = 0.0d0 >> >> end > >
