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 reads ADD.INP, which specifies the reference configurations, active non-relativistic shells, minimum and maximum occupation numbers of each shell, and a template for the CONF.INP header. It produces CONF.INP, which contains the system parameters and the list of relativistic configurations generated from the reference configurations.
Input Files:
ADD.INP- reference configurations, active shells, occupation limits, and theCONF.INPheader template
Output Files:
CONF.INP- list of relativistic configurations and system parameters; used as input topbascandpconfCONF_.INP- same content asCONF.INPbut without the non-relativistic group index column
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.
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.
Note
If Ncpt or Cut0 are set in the CONF.INP header template, add will interactively ask whether to run in CI mode or CI+PT mode. Enter 0 for a pure CI calculation (all generated configurations go into the CI space) or 1 for a CI+PT calculation (the reference configurations define the CI space and the remaining configurations define the PT block, with Ncpt set to the total number of generated configurations).
Running add
To run add, run the command:
add