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functions

The following intrinsic functions exist:

asin(<arg>)                     !
acos(<arg>)                     !
atan(<arg>)                     !
asind(<arg>)                    ! Result in degrees
acosd(<arg>)                    ! Result in degrees
atand(<arg>)                    ! Result in degrees
sin(<arg>)                      !
cos(<arg>)                      !
tan(<arg>)                      !
sind(<arg>)                     ! Argument in degrees
cosd(<arg>)                     ! Argument in degrees
tand(<arg>)                     ! Argument in degrees
sinh(<arg>)                     ! Hyperbolic functions
cosh(<arg>)                     !
tanh(<arg>)                     !
sqrt(<arg>)                     ! Square root of <arg>
exp(<arg>)                      ! Exponential (base e)
abs(<arg>)                      ! Absolute value of <arg>
int(<arg>)                      ! Convert argument to integer
nint(<arg>)                     ! Convert argument to nearest integer
mod(<arg1>,<arg2>)              ! Modulo <arg1> of <arg2>, real arguments
frac(<arg>)                     ! Returns fractional part of <arg>
ran(<arg>)                      ! Returns uniformly distributed pseudo
                                  random value 0<= r < 1.
gbox(<arg1>,<arg2>,<arg3>)      ! Returns a random number distributed
                                  in a box of width <arg2> with two
                                  gaussian "shoulders" of sigma <arg1> at
                                  the left side and <arg3> on the right side
gran(<arg>,<type>)              ! Returns gaussian distributed pseudo
                                  random value with mean 0.
                                  if <type> is "s" or omitted, arg is the
                                  sigma of the gaussian distribution,
                                  if <type> is "f", arg is the FWHM of
                                  the gaussian distribution
bang(u1,u2,u3,v1,v2,v3[,w1,w2,w3])
                                ! Returns the bond angle at the site v
                                  If only vectors u and v are given, the
                                  angle between u and v is returned.
blen(u1,u2,u3[,v1,v2,v3])       ! Returns the length of vector v-u.
                                  Vector v defaults to zero.
dstar(h1,h2,h2[,k1,k2,k3])      ! Returns the length of reciprocal
                                  vector k-h. Vector k defaults to zero.
md_test(u1,u2,u3)               ! Returns the number of the microdomain
                                  closest to the position u. if the
                                  result is negative, the position is
                                  inside the microdomain, else outside.
                                  Additionally this number is stored in
                                  the variable md_next(n[1]+1], i.e. in
                                  the position after the last atom in the
                                  list. The variable md_dist[n[1]+1]
                                  receives the distance to the microdomain
                                  surface. If negative the atom is inside
                                  the microdomain, else outside.
rang(h1,h2,h3,k1,k2,k3[,l1,l2,l3])
                                ! Returns the angle between vectors
                                  k-h and k-l at reciprocal site k.
                                  If l is omitted, the angle between the
                                  reciprocal vectors h and k is returned.

The arguments to any of these functions are any arithmetic expression.


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