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Data is initialized in initr() and factr(), then the user
selects the initial and final state, type of calculation (relativistic,
or non-relativistic) and the type of transition
E1, E2, M1, M2, .. or *'. The program then proceeds with the
following steps:
- cfgin2() reads the two sets of configuration lists and
determines the orthogonality conditions between the two sets. Next,
rasin() checks if the CI expansions used for
and
satisfy the closure under de-excitation property.
- Calculate the CSF-coupling coefficient
in the expression:
, which are needed
to perform the transformation of the CI-coefficients.
- Calculate the one-electron orbital overlap matrix and
decompose it into block-triangular factors to find the new
radial functions
and
which are biorthonormal.
- transform the configuration interaction matrix
and
by a sequence of single orbital replacements.
main routine for employing biorthogonal rotations for RAS
type wave functions, allowing the calculation of
transition moments between two RAS states.
The task of this part of the code is to change
two sets of orbitals into biorthogonal orbitals
and counter-rotate the CI coefficients.
transform the configuration interaction matrix
and
by a sequence of single orbital replacements.
- Apply the orthogonal Racah algebra to transform the many electron
amplitude into a sum of one-electron reduced matrix elements.
the l.h.s and r.h.s orbital indices of the se now refer to the two
different orbital biorthonormal sets.
Figure 6.35:
Program structure.
 |
The user is expected to provide information about which
two sets of input files should be used and the type of calculation
(E1, E2,..., M1, M2, ...). Note in the input below
that E1 and O1 supplied by the user for Name of Initial
State and Name of Final State, imply the existence of:
E1.c E1.w E1.j and O1.c O1.w O1.j, if a relativistic
calculation is being selected:
# ........A parity changing transition calculation........
>biotr
Name of Initial State
E1
Name of Final State
O1
intermediate printing (y or n) ?
n
Relativistic calculation ? (y/n)
y
Type of transition ? (E1, E2, M1, M2, .. or *)
E1
------------------------------------------------------------------------
The angular data is not saved and therefore, for calculations
along an iso-electronic sequence, the angular calculations are
repeated for each atom.
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2001-10-11