scslat
This program generates orbitals from a single-center slater wave function.
iuang, iugrd, iuanrd, iuout, iprnfg
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.
knorb
(symnam(i),i=1,knorb)
(jtot(i),i=1,knorb)
(jmiss(i),i=1,knorb)
i = 1
to knorb
then read
jmiss(i) = 0
then read
(nbf(i,j),j=1,jtot(i))
(lbf(i,j),j=1,jtot(i))
(mbf(i,j),j=1,jtot(i))
(ipbf(i,j),j=1,jtot(i))
(zetabf(i,j),j=1,jtot(i))
(coefbf(i,j),j=1,jtot(i))
iuang
iugrd
iuanrd
iuout
iprnfg
knorb
symnam(i)
(LEN = 7)
, the symmetry type of the orbital.
jtot(i)
jmiss(i)
jmiss(i) = 0
, read in new basis set for this orbital.
jmiss(i) /= 0
, use the basis set from the previous orbital.
nbf(i,j)
r**nbf
in front of the exponential.
lbf(i,j)
mbf(i,j)
ipbf(i,j)
ipbf(i,j) = 1
denotes the cosine like function.
ipbf(i,j) = -1
denotes the sine like function.
zetabf(i,j)
coefbf(i,j)
j
'th Slater function
in the i
'th orbital.