MODIFICATIONS CODE ANTOINE/NOCORE 22-01-01 In usual diagonalization, Diagonal Energy is precalculated and stored on a file ( tmp/Zdiago ). For matrices of the NEXT generation this file can become very (too) large . It is no so evident that the computing time is shorter to read than to recalculate this vector . *************** CAS=13,14 Lanczos calculations *************** 13 a1) 40 42 0 0 0 a2) 2 3 6 4 0 0 90 1 10. 1 c) ........ ........ c) FLNUC, COUL, ZCM, IDIAG IDIAG= 0 diagonal energy precalculated and stored . IDIAG= 1 we precalculate only pp, nn diagonal energies and 2-body decoupled pn matrix elements . Diagonal energy is recalculated at each Lanczos iteration. tests of time shows that in Be8 it is better to take IDIAG=1 but opposite in He8 . However the time is always negligible .(In the print of cpu time diagonal energy is the first one) conclusion : at the present time do what you want but when you will reach 10**9 , take IDIAG=1 **************************************************** Get many states with the same spin is very difficult : The rounding errors produce a loss of rotational invariance. Staes with different J (with low energy) appears . In standart ANTOINE it is possible to project each new Lanczos iteration on J**2 (and T**2)but only for matrices with dimension not too large ( all the Lanczos vectors for the J**2 operator must be both in ram memory). Possibility : start with a random pivot which has only a god time reversal symetry ( select sfor A even nuclei states with J even or odd) and do a lot of Lanczos iterations to get a maximum of converged or nearly converged states : 11 40 0 1 4 5 4 4 0 0 111111 1 0 13 41 40 0 0 0 4 5 4 4 0 0 91 1 10. 0 1 20 200 0.0005 1 0 a) here we do 200 iterations to converge 20 states. a) we have taken ORTH=1 : it means that each new Lanczos iteration is projected on good time reversal symetry . This is a NEW possiblity of the code . Notice that if a state is not fully converged it is possible to project it on J**2 and statr lanczos with this state but with orthogonaliqation at all the precedent converged states. **************************************************** REMEBER THAT IT IS POSSIBLE TO RESTART A LANCZOS CALCULATION 13 41 40 0 0 0 4 5 4 4 0 0 91 1 10. 0 1 20 200 0.0005 1 100 a) HERE WE HAVE NLANZ=100 MEANS THAT 100 ITERATIONS OF LANCZOS HAVE BEEN PRECEDENTLY DONE.