Since nonh expects a single configuration list named cfg.inp, the configuration lists for each term participating in the mchf calculation are concatenated to cfg.inp. In general, cfg.inp is a file created by concatenating a number of configuration lists of terms that mix, or the final list contains a set of block of terms. nonh reads each block for the entire cfg.inp and computes all integral and angular data for the Hamiltonian. then, the computed data is stored in a set of files, which are used in a later stage by the by mchf calculation.
The files have the following format:
cfg.inp: (formatted) For each block (1 : NB) . header (A72) -- not used by the program . List of closed shells el(1:nclosd) Format: (20(1X,A3)) For each CSF (1 : ncfg) . Configuration information (el(i),q(i), i=1,nocc) Format: (8(1x,A3,1x,I2,1x)) . Angular coupling LSv(1:nocc),RLS(1:nocc-1) Format: (15(5X,A3)) Terminating condition: *
Global information (formatted: . nclosd 'Closed shells:' (I4, A15) . el(1:nclosd) (18(1X,A3)) . nwf 'Other Orbitals' (I4, A16) . el(nclosd+1:nwf) (18(1X,A3)) . nb, idim, lsdim, who (I3, I8, I8, 3X, A5) For each block (1 : NB) . Term, ncfg, max number of coeff per column, total coefficients
. nclosed, maxorb, nb, lsdim . list of closed shells (converted to 24A3 format) . list of other orbitals -- one or more records (24A3) format For each Block (1 : NB) . lij, jan(1:lij) repeated, terminating condition: lij < lsdim ncol (or ncfg for block), jptr(1:ncol) Global information: For each . integral case (1:4) icase, noint(icase) (last position in global list of integrals) . ipackn(:), lused(:) for this case where the range is from beginning to noint(icase)
. For each block (1:NB) ncoff, cn(1:ncoff), inptr(1:ncoff) repeated terminating condition: ncoff < lsdim (may be zero)
. lij, ico(1:lsj) repeated, terminating condition: lij < lsdim ncol (or ncfg for block), jptr(1:ncol) NOTE: The use of separate ih.nn.lst for each term simplifis the memory management in diag();
Global Information for the term: Label, Atomic number, Number of electrons, number of configurations (2X,A6,A,F5.1,A,I3,A,I6)' ) 2 blank lines J value, number of eigenvalues: (//A8,I4,2X,A8,I4)' .For each eigenvalue index requested: . Ssms factor: (A8,f15.10) . index of dominant configuration, energy, label (i6,f16.9,2x,A) . weight coefficients(eigenvector) '(7F11.8)' The command %"head 4P.l" shows the head of the file, the first 10 lines: #### Z=9 Z = 9.0 NEL = 0 NCFG = 4552 2*J = 0 NUMBER = 1 Ssms= 9.1044850144 5 -97.049494320 2s.2p(4)3P2_4P -.03539122 -.10039993 .00687978 .00152753 .98568399 -.01049074 -.04761180 .00214886 .02015163 -.03685424 -.03234737 -.01254864 -.00348771 .00099990 -.00848004 -.00053098 .00079421 .00175919 .00089763 .00013236 -.00007157 -.00452096 -.00173801 .00167690 .00337817 -.00020025 -.00041671 -.00144874 ...........