add - creating the configuration list ------------------------------------- The ``add`` program constructs a list of configurations to define the CI space by exciting electrons from a set of reference configurations to a set of active non-relativistic shells. It takes in the input file ``ADD.INP``, which specifies the reference configurations, active non-relativistic shells, and minimum and maximum occupation numbers of each shell. It writes the file ``CONF.INP``, which includes a list of user-defined parameters and the list of configurations constructed by exciting electrons from a list of basic configurations. The following is a sample input ``ADD.INP`` file. Each line has a description of the respective variable. The third block starting with ``4f 9 14`` is a list of the orbitals and minimum and maximum occupation numbers. For example, ``4f 9 14`` refers to having a minimum of 9 electrons or a maximum of 14 electrons for the 4f orbital. .. code-block:: Ncor= 4 !# number of basic configurations. Must match the list below. NsvNR 16 !# number of active NR shells. The list below may be longer. mult= 2 !# multiplicity of excitations. For full CI use mult=Ne NE = 14 !# number of valence electrons L: 4f14 !# list of basic configurations L: 4f13 5p1 !# from which electrons are excited from. L: 4f12 5s2 !# the number of configurations listed here L: 4f11 5s2 5p1 !# must match the number on the first line 'Ncor= 4' nnlee nnlee nnlee !# formatting of configurations !# the numbers nn refer to the principal quantum number !# the letters l refer to the angular momentum quantum number !# the numbers ee refer to the occupation of that orbital 4f 9 14 5s 0 2 5p 0 3 5d 0 2 5f 0 2 5g 0 2 6s 0 2 6p 0 2 6d 0 2 6f 0 2 6g 0 2 7s 0 2 7p 0 2 7d 0 2 7f 0 2 7g 0 2 ##nnl ee ee nnl ee ee nnl ee ee nnl ee ee nnl ee ee nnl ee ee >>>>>>>>>>>>> Head of the file CONF.INP >>>>>>>>>>>>>>>>>>>>>>>> Ir17+_even # ion_parity Z = 77.0 # atomic number Am = 192.0 # atomic weight J = 4.0 # total angular momentum Jm = 4.0 # angular momentum projection Nso= 14 # number of closed core shells Nc = 10 # number of relativistic configurations (ignored in add program) Kv = 4 # Kv = (3 - use projections, 4 - no projections) Nlv= 5 # number of energy levels Ne = 14 # number of valence electrons Kl4= 1 # Kl4 = (1 - initial approx. from energy matrix, 2 - initial approx. from CONF.XIJ file) Nc4= 20 # number of relativistic configurations in initial approximation Gj = 0.0000 # Crt4= 0.0001 # cutoff criteria for davidson convergence kout= 0 # key for level of output (0 - low detail output, 1 - detailed output) Ncpt= 0 # number of relativistic configurations in PT block (ignored in add program) Cut0= 0.0001 # cutoff criteria for weights of PT configurations N_it= 100 # number of davidson iterations Kbrt= 1 # key for Breit (0 - Coulomb, 1 - Gaunt, 2 - Full Breit) Gnuc= 1.07 # gyromagnetic ratio 0.1002 0.2002 -0.2102 0.2104 0.3002 -0.3102 0.3104 -0.3204 0.3206 0.4002 -0.4102 0.4104 -0.4204 0.4206 .. note:: The second block listing the basic configurations has a specific formatting ``__nnlee__``, where ``__`` indicate spaces, ``nn`` is the principal quantum number, ``l`` is the angular momentum quantum number as a letter (``s=0``, ``l=1``, ``d=2``, ...), and ``ee`` is the number of electrons in that orbital. .. note:: The order in which the configurations and basis orbitals must be listed identically with those from ``BASS.INP``.