20.8.5 Special optimization parameters

STEP,radius,trust1,tfac1,trust2,tfac2;

Special parameters for augmented hessian method. For experts only!

GOPER,igop;

Use G-operator technique in microiterations (Default). If igop.lt.0 do not use G-operators.

COPT,ciacc,copvar,maxci,cishft,icimax,icimx1,icimx2,icstrt,icstep;

Special parameters for the direct CI method. For experts only!

ciacc

grad threshold for CI diagonalization

copvar

start threshold for CI-optimization

maxci

max. number of CI-optimizations per microiteration

cishft

denominator shift for q-space

icimax

max. number of CI-optimizations in first macroiteration

icimx1

max. number of CI-optimizations in second and subsequent iterations

icimx2

max. number of CI-optimizations in internal absorption step

icstrt

first microiteration with CI-optimization

icstep

microiteration increment between CI-optimizations

INTOPT,maxito,maxitc,maxrep,nitrep,iuprod;

Special parameters for internal optimization scheme. For experts only!

NONLINEAR,itmaxr,ipri,drmax,drdamp,gfak1,gfak2,gfak3,irdamp,ntexp

Special parameters for non-linear optimization scheme. For experts only!

Old form (obsolete):

THRESH,thrpri,thrpun,varmin,varmax,thrdiv,thrdoub

New form:

THRESH[,THRPRI=thrpri][,THRPUN=thrpun][,VARMIN=varmin]
[,VARMAX=varmax][,THRDIV=thrdiv][,THRDOU=thrdoub]

thrpri

threshold for printing CI coefficients (default 0.04)

thrpun

threshold for writing CI coefficients to the punch file. Default is no write to the punch file

varmin,varmax

thresholds for non-linear optimization scheme. For experts only!

thrdoub

threshold for detecting almost doubly occupied orbitals for inclusion into the pseudo canonical set (default 1.d-7).

DIIS,disvar,augvar,maxdis,maxaug,idsci,igwgt,igvec,idstrt,idstep;

Special parameters for DIIS convergence acceleration. For experts only!