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data.in
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21 lines (21 loc) · 1.12 KB
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F,T ! Verbose mode, code timing
1,2,3,4 ! npwave, npdbl, ndouble, ltmax
1.0, 1.0, 1.0 ! formcut, regcut, expcut
F,T ! showplots: Basis functions, Wave functions
F,1 ! Calculate overlaps for free hamiltonian and Sin(kr) (0=analytic, 1=numeric, 3=both)
F,2 ! Calculate expectation values for H atom <r^p>, max |p| to calc
T,0 ! Calculate oscillator strengths of 1s->np for H atom (0=analytic, 1=numeric, 3=both)
50,0.01 ! Rmax(even num), stepsize: parameters that control the R grid
1 ! BasisType: =0 gaussian, =1 complex gaussians
0, 1 ! l_i, l_f: Angular Momenta to loop over
0.2, 80, 15 ! r1, rN, N(nfancy)/for comp x2: parameters Gaussian basis functions
1.5 ! alpha, parameter of comp-gaussians
1.0 ! mu: The reduced mass of the system
1E-80 , 1E80 ! lowtol, hightol: controls the low and high cutoff vals for basis
3 ! Vstat:The potential of the system, use the legend below
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! 1) V(r)=0, i.e. free Hamiltonian !!
!! 2) V(r)=r^2 !!
!! 3) V(r)=1/r !!
!! 4) V(r)=exp(-mu r^2) !!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!