Fortran unit numbers used

Most of these unit are not explicitly defined in the programs but read in as input to the various programs. The standard choices as exemplified by the test**.job files in ~/polyangb/tests are given below:

40
iuins, the blms with the full symmetry
41
iuang, angular grid
42
iuini, the blms of the abelian subgroup
43
unit with the matrix representation of the full point group
48
iUDipole, dipole operator onto a selected orbital
49
iUOrbSym, orbital information after rotation to proper representation
50
iuin, electronic structure output (G94, CADPAC etc)
51
iugeom, geometry information
52
iuorb, orbital information, coefficients and basis set
54
iugrd, radial grid information
53
iuPotFrm, formulas for potential and overall charge on the target
55
iuxorb, single center expanded orbitals
56
iuden, electron density
57
iustpt, static potential
58
iueng, list of energies for calculation
59
iufege, model exchange potential
60
iukmat, computed k matrix
62
iuanrd, radial cutoffs
63
iupolt, correlation potential
64
iupolt, correlation plus polarization potential
70
iuvorb, orbitals on cartesian grid
71
iujorb, flux of resonant state on cartesian grid
78
iueps, eigenphase sums, from rdbint
79
iutpot, PD potential
80
iuvpot, PD potential for plotting
81
iuwavf, PD resonance wave function
82
iuwavo, full resonance wave function
83
iureng, resonance energies

There are also a number of internal scratch files which are used in scatstab (and also in the original scat program)

Definitions of Some Scratch Units (Unformatted, Sequential)

32
i32, is for bound orbitals which have been transformmed into the coordinate representation and are defined only on the half grid
33
i33, is for vg matrix, bound orbitals used in the exchange pot.
34
i34, for vpart2 matrix with only the exact exchange included, with half length grid
37
i37, static+polarization potential in coordinate representation
38
i38, current fege potential in coordinate representation
39
iUFullPot, static+polarizatio+fege for current energy in coordinate representation

Direct Access Files Scratch units (Unformatted)

11
iUHomo, homogeneous soultions
12
iUHomoAsym,
13
iUWaveH, iUWave before being transformedd into T matrix form
14
iUWaveI, scratch file like iUWave but with type 1 order
15
IUExchI, scratch files for sorting iUExch
16
iUWaveGHI, type 2 scratch for iUWaveG and iUWaveH
17
iUOrthGOrbI, type 2 scratch for iUOrthGOrb
18
iUHomoI, scratch file for sorting iUHomo
20
iuscr, used in SCE and ExpOrb for storing intermediate results
21
iUInHomo, inhomogeneous exchange term
22
iUInHomoAsym, inhomogeneous terms exchange asymptotic
23
iUWave, radial functions formed in from integrators
24
i24, radial wave function from the previous iteration
25
iUInHomoOrth, inhomogeneous functions for the orthogonality constraints
26
iUInHomoAsymOrth
27
iUWaveG, used for holding wave in applying Greens function
28
iUOrthGOrb, unit with Green's function applied to the orthogonalization orbitals, organized like iUWave
29
iUOrthOrb2, unit with orbitals to orthogonalize to, organized like iUWave
30
iUInHomoI - scratch file like iUInHomo used for sorting before writing out in iUWave form
31
iUOrthOrb, unit with orbitals to orthogonalize to, organized like iUExch
35
i35, for the vpart2 matrix after it has had the model exchange subtracted, still half length grid
36
iUExch, for the vpart2 matrix when it has been interpolated to the full length grid