Program scslat

This program generates orbitals from a single-center slater wave function.

Input data records

  1. iuang, iugrd, iuanrd, iuout, iprnfg

Data records read from standard input

Much of the input to this program is read directly from standard input (FORTRAN unit 5), bypassing the data file input mechanism. The records described here are read after the one record described above.

  1. knorb
  2. (symnam(i),i=1,knorb)
  3. (jtot(i),i=1,knorb)
  4. (jmiss(i),i=1,knorb)
  5. For i = 1 to knorb then read
    1. If jmiss(i) = 0 then read
      1. (nbf(i,j),j=1,jtot(i))
      2. (lbf(i,j),j=1,jtot(i))
      3. (mbf(i,j),j=1,jtot(i))
      4. (ipbf(i,j),j=1,jtot(i))
      5. (zetabf(i,j),j=1,jtot(i))
    2. (coefbf(i,j),j=1,jtot(i))

Definition of the input variables

iuang
input unit with angular grid information.
iugrd
input unit with radial grid information.
iuanrd
input unit with partial wave cutoff regions.
iuout
output unit with single center expanded orbitals.
iprnfg
integer, print flag, larger than zero yields more output to standard output.
knorb
integer, number of orbitals.
symnam(i)
character string (LEN = 7), the symmetry type of the orbital.
jtot(i)
integer, number of Slater type functions used to define this orbital.
jmiss(i)
integer, flag that indicates if this orbital has the same Slater basis set as the previous orbital.
nbf(i,j)
integer, principal quantum number of the Slater function. The Slater function has a term of the form r**nbf in front of the exponential.
lbf(i,j)
integer, l quantum number for the real spherical harmonic that multiplies the Slater function.
mbf(i,j)
integer, |m| quantum number for the real spherical harmonic that multiplies the Slater function.
ipbf(i,j)
integer, sign of the m quantum number.
zetabf(i,j)
real, exponent of the Slater function.
coefbf(i,j)
real, expansion coefficient of the j'th Slater function in the i'th orbital.