Keywords: RCN

Next: Calculational Procedure Up: Input Previous: Control card

### Configuration card

This is read at statement 210 of subroutine RCN and contains the following information.

cols | format | variable | significance |  |  |  |  |
1 | I1 | NHFTRM | Number of LS terms for which HF calculations are to be made |  |  |  |  |
2-5 | I4 | IZ | Atomic number (fixed point) |  |  |  |  |
6-8 | I3 | IBB1 | For this configuration only, overrides the value IBB read from the control card, provided IBB1 > KO, the storage dimension for the maximum number of orbitals. If 0.LE.IBB1.LE.KO, then the input value is interpreted as a quantity N1SCF, and IBB1 is set to zero. All radial functions with serial number equal to or less than N1SCF are held frozen at their form in the preceding configuration; see examples in Section J. and K.. |  |  |  |  |
9-10 | I2 | NSPECT | 1+degree of ionization (1=neutral, 2=singly ionized, 3=doubly ionized, etc.) |  |  |  |  |
11-28 | 3A6 | CONF | BCD configuration label (eg, Ca I 4s 3d), for identification purposes only. (For clarity of RCN2 and RCG output, columns 11-16 should contain the element and ion stage, and the configuration label should be restricted to columns 17-24). |  |  |  |  |
29-32 | 2I2 | IALFMIN | Iteration control variables (normally left blank) IALFMAX -if IALFMIN is non-blank, then so also must be IALFMAX. (Each must consist of two non-blank digits, and represents a value in percent.) |  |  |  |  |
33-35 | A3 | NLBCD8(1) | Orbital specification (eg, ``4s'', ``12d'', etc.) |  |  |  |  |
36-37 | A2 | WWNL8(1) | Occupation number (0^ means 0, ^^ sor 1^ means 1, 2^ means 2, etc, where ^ signifies a blank) |  |  |  |  |
68-70 | A3 | NLBCD8(8) | Orbital specification |  |  |  |  |
71-72 | A2 | WWNL8(8) | Occupation number (default value is 1) |  |  |  |  |
73-74 | I2 | KUT | For this configuration only, KUT.NE.0 overrides the value of KUT1 from the control card. (See examples in Section K..) |  |  |  |  |
75-80 | F6.5 | EE8 | Eigenvalue (kinetic energy in rydbergs) of the outermost orbital for a free electron. (EE8 must be greater than 0; the last-punched value of NLBCD8 must be ``99s'', ``99p'', ``99d'', etc, and the corresponding value of WWNL8 must be blank or one.) |  |  |  |  |
Table 3: RCN data card

The above column-number restrictions for the variables in columns 11 to 80 may be adhered to if desired, but actually a blank-delimited, semi-free-form format is permissible, as follows:

1. The CONF field begins in column 11 and extends to at least column 16, but terminates at column 28 or whenever three successive blanks occur- whichever happens first.
2. The IALFMIN/IALFMAX field, if present at all, appears next-two successive non-blank digits if only IALFMAX is present, four successive non-blank digits if IALFMIN and IALFMAX are both present. Floating-point control variables are calculated via ALFMIN=0.01*IALFMIN ALFMAX=0.01*IALFMAX , default values being 0.20 and 1.00, respectively.
3. The subshell nl values and occupation numbers come next: any number of subshells up to eight, each with format A3,A2 (or A2,A2 is OK if n<10).
4. KUT (1 or -1) and/or EE8 (any number of digits, with decimal point) come last, in either order, default values being 0 and 0.0.

Thus, beginning with column 11, one has almost complete freedom as to the columns in which information is to be typed. For example, for ionized copper plus a free p electron (denoted by using n=99) with kinetic energy of 13.6268 Ry, the nominal formats given in the above table would require: `

       29    1Cu I   d10 13.6p        3d1099p              13.627

` but actually any one of the following is equally valid: `

       29    1Cu I   d10 13.6p        3d1099p              13.627
       29    1Cu I   d10 13.6p        3d10 99p             13.6268
       29    1Cu I   d10 13.6p   3d10 99p 13.626793

` This semi-free-form flexibility is provided by reading columns 11-80 with format A70, and then interpreting this information by means of subroutine ANALYZ (or ANALYZ1, when subroutine DIEL is used).

Next: Calculational Procedure Up: Input Previous: Control card