DIRRCI – Direct CI module
Relativistic RASCI module written by Lucas Visscher
This section allows for relativistic configuration interaction
calculations.
Note that when the namelist GOSCIP – COSCI module
is also present in
the input, GOSCIP will be called
instead of DIRRCI !
The input should be given in namelist form.
&CIROOT – Select the state to converge on
IREPNA
Abelian symmetry group of the desired state(s).
Default: First abelian symmetry in the list
NROOTS
Number of states to optimize on.
Default:
Advanced options
ISTART
Start vector method.
COSCI start vectors:
Determinant with lowest eigenvalue:
First (reference) determinant:
If the COSCI start vectors are not available, then the default will be
2.
NSEL(NROOTS)
Rank number of states to be optimized.
Default:
SELECT
Select wave functions on basis of largest overlap with the start wave
function.
Default:
&DIRECT – Convergence control
CONVERE
Convergence threshold for energy.
Default:
MAXITER
Maximum number of direct CI iterations.
Default:
Advanced options
CONVERR
Convergence threshold for residual vector.
Default:
RESTART
Restart on CI-vectors present in MRCFINV.
Default:
CPUMAX
Maximum amount of CPU-seconds to be used.
Default:
&LEADDET – Analyze the CI wave function
Advanced options
GETDET
Get the list of dominant determinants.
Default:
COMIN
Print contributions of determinants only if the square of the
coefficients is larger than COMIN.
Default:
&OPTIM – Fine tuning of the algorithm
Programmers options
IGENEX
Write coupling coefficients to file (default):
Calculate coupling coefficients when needed:
&RASORB – Specify the type of CI and the active space
NELEC
Number of electrons (excluding frozen core electrons).
Default:
NRAS1
Number of spinors in the RAS1 space for each abelian irrep.
Default:
NRAS2
Number of spinors in the RAS2 space for each abelian irrep.
Default:
MAXH1
Maximum number of holes in RAS1 spinors.
Default:
MAXE3
Maximum number of electrons in RAS3 spinors.
Default: