- Example of Essential Input variables
- Namelist MEFILE:
- Namelist STURMIN
- Common information:
- Parameters for interior basis states:
- Parameters for Sturmian potentials:
- Parameters for scattering calculations:
- Parameters for asymptotic propagations:

- Namelist BSTATE:

FORTRAN 90 namelist input in all cases.

In the descriptions below, R=real, I=integer, L=logical, S=string with `' '` marks.

Arrays are indicated by dimensions, e.g. (1:2).

The notation [R;0.05] Means a real variable with default value 0.05.

&mefile fpot = '1-_l1s0j1t' / &sturmin Eo(1)=-1.0 egsmin=-1.0 egsmax=+0.0 sturm(1)='T' nsturm=20, stepi = 0.05, rmax=20, wfrmax=40 ebeg=0.5 estep=-0.5 emax=5.0 /

**fpot**- [S]: Input files are
`fpot.spec`for channel specifications,`fpot.mel`for matrix elements, and`fpot.occ`for forbidden-state projection operators. After some header information in the`spec`file, successive sets are concatenated in all these files.

**potcoef(1:npots)**- [R;npots*1.0] Coefficients of the
`npots`different potential components in the`fpot.mel`file.*(New in version 83)* **kdiag,vdiag(1:2),rdiag(1:2),adiag,nidiag [I,5*R,I; 3,5*0.,0]**- Diagonal potential to add
to all channels.
`kdiag`=0 for Coulomb, 1 for Woods-Saxon, 2 for Gaussian and 3 for regularised inverse cubic .

Use`vdiag(1),rdiag(1)`for first set, and`vdiag(2),rdiag(2)`for all others. **Eo(1:2)**- [R; 0.,0.]: Energy for sturmians or for logarithmic derivatives

Use`Eo(1)`for first set, and`Eo(2)`for all others. **sturm(1:2)**- [S; 'F','F']:

T=Calculation using sturmian basis;

F=Use basis of energy eigenstates in each channel's diagonal potential;

L=Use Laguerre orthonormal basis.

Use`sturm(1)`for first set, and`sturm(2)`for all others

Use only`sturm`='F' when scattering required. **simeq**- [L;F] Use linear-equations method to find R-matrix for just
*one*scattering energy,*ignoring all eigenvalues*. **egsmin**- [R;-1] Lower bound on energy of eigenvalues to examine in detail.
**egsmax**- [R;0.] Upper bound on energy of eigenvalues to examine.
**ngsmax**- [I;0] Number of eigenvalues to find:

If`ngsmax`= 0, find all eigenvalues by complete diagonalisation,

If`ngsmax`= 1 or (`estep`<0 and this is the first set):

use inverse iteration to find eigenstate nearest to`egsmin`,

If`ngsmax`= 2 ... 25% of all eigenvalues, use diagonalisation and bisection search to find eigenstates in interval [`egsmin,egsmax`].

Warning: scattering calculations are only accurate up to of maximum eigenenergy found.

If`ngsmax`> 25% of all eigenstates, find them all by complete diagonalisation. **meigs**- [I;0] Maximum number of eigenvectors to store for a . If zero, store all eigenvectors.
**eeigmax**- [R;5000. for 2-body, else 50.] Maximum energy of eigenvector to find for a
**maxset**- [I;0] Maximum number of sets to be solved. If zero,
solve for all sets.
**rmax**- [R;20.] Maximum radius, used for R-matrix calculations. All couplings up
to
`rmax`are always included. **numax**- [I;3] Maximum power for exterior extrapolations of exterior coupling potentials.
**wfrmax**- [R;40.] Maximum radius for wave functions for bound states and matrix elements.
Asymptotic forms are used if necessary to extrapolate beyond
`rmax`. **rafin**- [R;20.] If
`rafin > rmax`, use asymptotic methods for the radial range`rmax`<*r*<`rafin`.`rafin`may be extended up to`rafix`if necessary for convergence. **stepi**- [R;0.05] Radial step size for basis states
**steps**- [R;1.0] Radial step size for storing bound and continuum wave functions.
**tinside**- [R;-1] If positive, start radial integrations at this distance
inside a classical turning point. If starting point is greater than
`rmax`, use uncoupled ADW approximation for the R-matrix, and omit the interior diagonalisation. (You must use asymptotic methods in order then to get non-zero phase shifts!) **lprwf**- [I;1] Printing wavefunctions. 0=none; 1=bound-state wfns in file 11;

2=diagonal continuum wfs in file 9; 3=all continuum wfs in file 8. **mlpr**- [I;1] Maximum L/K value of channel to print when
`lprwf`=3 **prns**- [L;F] Print norm matrix for Faddeev equations
**fadex**- [I;1] Number of Faddeev components to use for solutions

**nsturm**- [I;20] Number of basis states for each channel,
which have 1...
`nsturm`nodes.

If`nsturm=0`, then start with ADW R-matrix at`rmax`. **pertcent**- [L;F] Move centrifugal barrier from basis potentials to perturbation (useful for strong couplings), so all channels have the same set of radial basis functions.
**cutl**- [R;1.6] See
`cutr`. **cutr**- [R;0] Lower radius for counting nodes of basis wave functions
is max(
`cutr,cutl*stepi*`L). **pralpha**- [L;F] Print alpha(*) for each basis state to file 4, details of searching for basis states to file 2.
**pripot**- [L;F] Print all coupling potentials to file 3.
**prsturm**- [L;F] Print basis wave functions in file 160+channel number
**prmats**- [L;F] Print normalisation matrix MM and Hamiltonian matrix AA in file 6.

**Vsturm**- [R;-50.] Depth of central potential for Sturmians.
**rsturm**- [R;1.2] Reduced radius
*r*_{0}for Sturmian potential **asturm**- [R;0.6] Diffuseness
*a*for Sturmian potential. **A**- [R;10.] Use WS radius
*R*=*r*_{0}*A*^{1/3}for Sturmian potential. **kind**- [I;9] Kind of Sturmian potential:
0=Coulomb, 1=Woods-Saxon,
2=Channel diagonal potential, 3=Constant (-1), 4=read in file 36,
5=
*r*^{-3}shape, 6=lowest eigenenergy surface, 9=Coulomb(0) for sturm='T' and diagonal(2) for 'F'. (If`kind=2`, the diagonal potentials must all be sufficiently attractive).

**ebeg**- [R;0.1] First scattering energy (MeV).
**estep**- [R;0.1] Average increment in energy. The energies used will actually be linear in .
**emax**- [R;0.0] Maximum scattering energy
**elinear**- [L;F] Linear
*E*steps, rather than linear in*k*. **rmaxsc**- [R;0.0] Maximum radius for scattering sets. If zero, use
`rmax`. **nogscat**- [L;F for 2-body, else T]
*no*scattering for first set. Such scattering is also disabled by`estep`<0. **Buttle**- [I;5] 0=no Buttle correction;
`Buttle`=number of interpolation points between poles of uncoupled problem.`Buttle`=5 usually sufficient. If`Buttle`<0, do `exact energy' rather than interpolated correction.**Note:**Buttle corrections only available with energy eigenstate basis (`sturm`=F), so scattering calculations only advised with that basis. **prbut**- [L;F] Print details of Buttle corrections
**prrm**- [L;F] Print R-matrix for each energy in file 6.
**prkm**- [L;F] Print K-matrix for each energy in file 6.
**prtm**- [L;F] Print S-matrix for each energy in file 6.
**prtran**- [L;F] Print details of B(Ek) calculations
**nftt**- [I;0] File number for binary storage of S/T-matrix elements
**minnop**- [I;6] Minimum number of channels with plane waves, if more than this number of channels
**maxnop**- [I;20] Maximum number of channels with plane waves.
**turnmax**- [R;-40] Minimum turning point distance to keep a channel. If <0, keep all.
**rinte**- [R;10.] Radius for integration of diagonal wfs to get `interior norms'
**e1only**- Calculate only B(E1,2) g.s. E matrix elements, and not any continuum wavefunctions. Only effective if no asymptotic propagations.
**wfs**- [L;F] Calculate continuum wavefunctions in steps of
`steps`(slow) (Set true, if`strfun`or`rtrans`>`htrans`). **strfun**- [L;F] Calculate `strength functions' in steps of
`steps`(slower) **discrete**- [L;F] Calculate discrete responses to discretised-continuum eigenstates
**htrans,rtrans**- [R,R; 0.1,0.] If
`rtrans > htrans`, calculate gs to continuum transition densities in radial steps of`htrans`up to`rtrans`(slowest) **prrexp**- [L;F] Print R-matrix, Buttle parameters and asymptotic couplings powers in files 150

**xlrgs**- [L;T] Apply to bound state searches too.
**ewron**- [R;10
^{-6}] The error in the multichannel Wronskian must be less than`ewron`for all channels for convergence of the asymptotic wavefuncion. The smaller that`ewron`is set the larger the radius of convergence and the distance of propagation. **betalw**- [R;10
^{-6}] Accuracy parameter for Light-Walker propagators **prwr**- [L;F] Print Wronskian errors
**rafix**- [R;10
^{5}] Absolute maximum radius for evaluating Gailitis expansions **rfact**- [R;1.2] Fractional increment to radius for trial evaluation of Gailitis expansions, if the test on the Wronskian fails.
**gfact**- [R;.3] Factor which decides whether the final radius,
`rafin`, should be the value estimated for the current energy or the value at which the previous energy converged. If the ratio of the maximum coefficient in the Gailitis expansion for the current energy to that of the previous energy is >`gfact`the radius for the previous energy is taken. **maxtry**- [I;100] Maximum number of increments for trial evaluation of Gailitis expansions
**degeny**- [R;10
^{-5}] Thresholds closer than`degeny`will be taken as degenerate. With small threshold differences solutions converge at large radii resulting in large propagation distances. **cuplim**- [R;0.] Closed channels with a coupling with open channels less
than
`cuplim`may be dropped during propagation by the LW method. **deplim**- [R;0.] Closed channels more deeply bound than
**deplim**may be dropped during propagation by the LW method. **flwp**- [S,'lwra'] File name for scratch storage of LW sectors
**flwpr**- [S,'lwrmats'] File name for scratch storage of LW global propagators
**idiscr**- [I;71] File number for
`flwp`;`idiscr`+1 is file number for`flwpr`. **prwf**- [L;F] Print wave functions after global propagations
**prbc**- [L;F] Print bound-state combination coefficients
**debug**- [L;F] Information of LW propagators.
**prntv**- [L;F] Print local diagonalisations for LW method
**apflg(1:5)**- [I;0,0,0,1,0] For debug prints in GAL library:
**iapflg(1)**- =1 print expansion coefficients in subroutine GAILCO.
**iapflg(2)**- =1 NOT USED.
**iapflg(3)**- =1 print asymptotic wavefunctions.
**iapflg(4)**- =1 calculate errors in the wavefunctions and print if greater
than
`apeps`described next.

**apeps**- [R;10
^{-6}] Errors in the wavefunctions greater than`apeps`are printed under the debug flag`apflg(4)`. **ipflg**- [I;0] Print information on Gailitis expansions
**iasy**- [I;50] Number of terms in expansion of asymptotic wave function (An
even number). This number depends on the largest floating point
number possible on the machine. If overflow is about to occur the
program stops with the instruction to reset
`iasy`to a smaller value. **ncol**- [I;10] Number of columns for printing some matrices
**msurf**- [I;0] Do Not use
**mblock**- [I;0] Do Not use
**efermi**- [R;0.] Do Not use

The bound-state asymptotic propagators can use any

**emin**- [R;
`egsmin`] Minimum bound state energy **emax**- [R;
`egsmax`] Maximum bound state energy **ne**- [I;10] Number of energy points in first scan. Use bisection if determinant is found to change sign between any two of these points.
**eps**- [R;10
^{-5}] Accuracy criterion to terminate bisection search **kpole**- [I;1] Look for bound state near eigenstate number
`kpole`of interior diagonalisation. **idiag**- [I;1] Trace details of bound-state search
**ibslt**- [I;
`ngsmax`] Number of bound states to find **numaxgs**- [I;4] Maximum power of couplings included in Gailitis expansions for bound states.