Autostructure
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1. xa B o amp x N oo0oo0oo0oo0o0o000 FOOrFCACCSO 4 4 5 4 4 4 5 4 9 COrFOrRFOFO oo0oo0oo0oo0oo0orH ooo 5 1 amp SMINIM NZION 24 PRINT FORM amp END amp SRADWIN amp END Notes 1 The use of negative KCOR2 to read ALL ni definitions as we must if we want to replace the core orbitals as well as the valence but valence occupation numbers only for the configurations 2 All of the orbitals are tagged for replacement so SMINIM requires little input Although the use of 71 0 72 0 is suggestive of 1s and 2s replacement and helpful it should be noted that the 1st orbital 71 0 will be replaced by the first s orbital in the file radwin We could have written 72 0 71 0 and the same result would be obtained if somewhat confusing the 1s orbital assuming it was infront of the 2s on radwin would be in 72 0 Appendix Eissner configurations are defined by occupation numbers and orbital numbers Each occupation orbital number pair is separated from the next by a 5 Each configuration is separated from the next by a blank They do not have to fill the line but a new line of configurations must start with column 11 Unless redefined after the configuration list see example 7 where the redefinition is actually a specification of the default the orbital numbers actually alphanumerics are associated with nl pairs as follows 0 1 2 n 1 1 Al 3 n 2 2 3 1 4 n 3 4 5 6 1 n 4 T 8 9 A 1 n 5 B C D E2. F The horizontals of the triangle of numbers are of constant n and the upward positive gradient diagonals are of constant l After 9 the numbers become UPPER CASE letters and eventually lower case letters you shouldn t need them E G the configuration 2s 2p 3d is rendered as 12523516 ADAS User manual Chap8s 01 17 March 2003 Program steps These are summarised in the schematic below Figure 7 1 MAIN ZERO ALGEB MINIM y y v ALGEB1 ALGEB2 ALGEB3 Determine Non relativistie Relativistic all terms angular algebra of algebra recoupling configurations structure and radiative algebra y y y RADIAL RADCON RADWIN Bound Continuum Feed in orbital orbital any generation generation external orbitals y DIAGON DIAGFS Determine Determine non relativ relativistic structure structure e levels e levels e vectors e vectors radiative amp autoion rates radiative amp autoion rates Interactive parameter comments Move to the sub directory in which you wish text output from this program to appear Initiate ADAS701 from the program selection menus in the usual manner The file selection window has the appearance shown below 1 Data root a shows the full pathway to the appropriate data sub directories Click the Central Data button to insert the default central ADAS pathway to the correc
3. TERMS olsu olsu LEVELS LEVELS oicu oicu opls opls d RESTART RESTART opic opic Text output Replace Default file name File Name paper txt x e Cancel Run Now Run in Batch f 8 The sub window at b allows selection of which output files from ADAS701 are to be kept and the names to be assigned to them Up to twelve output files are available in principle The default file names are shown and their contents are as follow olg detailed diagnostic output ols energies amp radiative and autoionisation rates between terms formatted oic energies amp radiative and autoionisation rates between levels formatted olsu energies amp radiative and autoionisation rates between terms unformatted oicu energies amp radiative and autoionisation rates between levels unformatted RESTART restart file radwin input file of externally prepared radial orbitals radout output file of internally calculated radial orbitals TERMS term labelling LEVELS level labelling opls LS coupling photo ionisation cross sections opic intermediate coupling photo ionisation cross sections The pathway to the directory where you wish to place the saved files in entered at b The default is to the sub directory lt user gt adas autos This is a sub directory like the usual pass sub directory but is dedicated to ADAS7 series The output may be quite substantial and exceed small workstation capacities The text widget is editable
4. also exist in the spectroscopic list Correlation terms are ignored when forming the energy functional during optimization and no transition probabilities autoionization or radiative are calculated for them If the first four characters of line 1 are A S then two new variables must be defined MXVORB is the number of distinct valence orbitals required to describe the configurations MXCOMF is the number of configurations Example Dis Cr again A S The rest of the first line can be used as a header e g Cr 7S 7P amp SALGEB RUN RAD YES CUP LS MXVORB 7 MXCONF 8 KORB1 1 KORB2 5 NAST 2 KUTSS 1 KUTSO 1 KUTOO 1 amp END 3 25 AO rAd ea A 3 A520 Se 4011000 4101000 5010000 4110000 4100001 4010010 5100000 4000011 Notes 1 The alternative new way of inputting configurations 2 Using the configurations of the first example would have been time consuming without the use of NAST as they contain hundreds of terms 3 The NAMELIST specification must start in column 2 or greater at least with many FORTRAN 77 compilers SMINIM NZION Nuclear charge This must be set gt 0 radial functions are calculated in TFDA potential lt 0 radial functions are calculated in Hartree potential evaluated with Slater Type Orbitals Preferred By default nl dependent operation is assumed and the orbitals are Schmidt orthogonalised Even if the orbitals happen to be orthogonal there is little overhead to the nl d
5. lv the valence angular momentum Then the internal assignement is lc lv LCON 1 2 lv LCON 1 2 1 lv LCON 2 Generally LCON should be set and the appropriate orbitals and configurations defined to 2 LAMAX 1 where LAMAX is the largest target multipole transition required Thus LCON 3 for dipole and 5 for quadrupole core transitions as well Example 6 Si DR via 2s 2p core transition SeS 123456789 12515 13515 12517 12518 12519 13517 13518 13519 22 12513 23 10 20 21 801 900901902 amp SALGEB RUN DR RAD E1 CUP IC TITLE 2 2 n KCOR1 1 KCOR2 1 amp END amp DRR NMIN 8 NMAX 15 JND 14 LMIN 0 LMAX 13 LCON 3 amp END 16 20 25 35 45 55 70 100 140 200 300 450 700 999 amp SMINIM NZION 14 PRINT UNFORM MCFMX 7 amp END e N OE E D O 0 3 amp SRADCON MENG 7 amp END 0 00 2 50 Notes 1 The angular momenta of the valence and continuum orbitals in the orbital redefinition list is arbitrary although in the case of the continuum they should be distinct The choice of n 80 is arbitrary any value between 80 and 89 would suffice Similarly for the continuum any value between 90 and 98 would suffice but NOT 99 2 Only outer electron radiation into the core is specified Outer electron radiation into higher states will be added in hydrogenically during post processing Example 7 Si DR via an inner shell transition 1 3 S S 123456789 4517 115 1512516517 4517 115 1513516517 5125 A 2151251B 2151251
6. read existing configuration lists Namelists SALGEB RUN default Allows calculation of energies LS or IC radiative rates if RAD is set and autoionization rates if continuum present see optional input below PT will calculate non resonant photo ionization as well if continuum orbitals are present DR RR RE DI REDA or YES All expect one or more Rydberg orbitals to be defined via the orbital definition list see optional input below and will read the optional namelist DRR to define the nl values of the Rydberg series to be run over DR calculates energies radiative and autoionization rates RR calculates non resonant radiative recombination in addition In both these cases if no radiation is specified El will be switched on RE DI REDA are all equivalent and differ from DR only via NO radiation being a valid option RAD El or YES for electric dipole radiation Default for RUN DR etc NO for no radiative data Default for RUN E2 or MI for electric quadrupole and magnetic dipole radiative transitions in addition to electric dipole CUP LS for LS coupling Default IC for intermediate coupling ICR for IC using semi relativistic wavefunctions KORBI and KORB2 or KCORI and KCOR2 denote closed shells use one or the other e g KORB1 1 KORB2 3 denotes a Ne like core assuming standard order MSTART 0 default does nothing 1 writes the ang
7. so an alternative path may be substituted for the default 10 At c the button for the type of run is clicked This matches the driver data set names str sat and described above According to your choice various of the temporary output files are selected for saving The text widgets are editable and you can replace default names by names of your choice Warnings may be issued below the file names if a file already exists and will be over written This is simply a warning for the user to take action before proceeding if desired There is no further protection Note that the same standard names are always used by default and so the user must rename if he wishes to keep data Chap8 01 17 March 2003 1 Deselected output files will be eliminated in a clean up after the code has completed For dielectronic rate production it is usual to do the calculation in a number of stages cf the drivers o4ls23 3 dat and 04ls23 n dat The Auger amp radiative rate coefficient files ols for LS coupling or oic for intermediate coupling should be renamed for each stage successively as ol 02 etc This is the responsibility of the user Note that both formatted eg oic and unformatted eg oicu forms of the files can be produced For large runs it is much more economical to use the unformatted forms and they are similarly renamed eg olu At d the Text Output button activates writi
8. ADAS701 Autostructure The code is a full implementation of the program AUTOSTRUCTURE developed by N R Badnell The entire capability of the original program for arbitrary structure Auger rate and Radiative rate calculation has been retained However input driver file selection driver templates output selection and output routing have been enabled within the ADAS framework to simplify the production of two types of data namely dielectronic recombination rates and data for doubly excited state satellite line models Background theory AUTOSTRUCTURE 1 is a general program for the calculation of atomic and ionic energy levels radiative and autoionization rates and photoionization cross sections in LS or intermediate coupling using non relativistic IC or semi relativistic ICR wavefunctions It is in effect a superset of SUPERSTRUCTURE 2 on which it was initially based The nuclear charge and the level of accuracy desired determines whether LS IC or ICR coupling should be chosen The configurations to be chosen include those for which data is wanted plus optionally additional configurations to improve accuracy a configuration interaction CI expansion This defines a unique angular algebra problem The CI expansion is related closely to the choice of radial functions The better the choice of radial functions the smaller the CI expansion required to obtain a given level of accuracy which in turn leads to a smaller computational
9. C 215135 A 2151351B 2151351C 115225 A 1152251B 1152251C 18 115 151251351A 1151251351B 1151251351C 1 2 N on 5235 A 1152351B 1152351C 5175 751F 55 55 55 55 55 35 25 Doek 3 65 65 65 65 65 3516 21513517 2516 21512517 32802900901902903904990991992 X aAanrnrnnn uo OF BRQWPOUDANHUAWAO 2 2 2 2 2 2 2 2 CUuUMNAW Pwo WNNNNNNN 993 amp SALGEB RUN DR RAD E1 CUP IC TITLE 1 3 n KORB1 0 KORB2 0 amp END amp DRR NMIN 4 NMAX 10 JND 0 LMIN 0 LMAX 2 LCON 5 amp END amp SMINIM NZION 14 PRINT UNFORM MCFMX 8 amp END TP ED Ay 2 Be E S amp SRADCON MENG 15 amp END 0 0000 200 0000 Notes 1 The D E F and G continuum orbital angular momenta do not get redefined 2 We allow for quadrupole transitions LCON 5 3 It is safest to define only those continuum orbitals that are used in the configuration list 4 The target continuum configurations 1s 2s 1s 2p 1s2s2p 1s2s 1s2p 1s 3s 1s 3p 1s 3d e should have the same continuum expansion attached to them If the 1s2s had orbitals 8 9 A B C attached but the 1s2p 8 A C only say then there would be no mixing between the 1s2s and 1s2p S terms for the 1s2s 9 and B configurations This will cause the post processor some problems 5 The orbital definition list was extended to a second line using a non blank character in column 63 The orbital definition list is formatted T16 15 12 A1 H
10. d cause problems here to define two continuum orbitals n 90 98 with the same angular momentum n 80 89 A valence Rydberg orbital that will be redefined in DR RE operation If RUN ne the namelist DRR is read to define the n values that AUTOSTRUCTURE will loop over for these orbitals DRR ADAS User manual NMIN NMAX Loop the valence orbital over n NMIN to NMAX incrementing n by 1 JND 0 default gt 0 then JND additional n values are read following the namelist AS inserts an additional n value between each input value to aid interpolation and numerical integration over n in the post processing routines NRAD 50 default In DR runs the radiation from high v is negligible and the effect of the Rydberg orbital on the core is small So for n gt NRAD no new radiative rates are calculated The default value is sufficient for most cases LMIN LMAX Loop the valence orbital over LMIN to LMAX incrementing by 1 If no valid LMIN amp LMAX are set then the loop over n is done using the Chap8 01 17 March 2003 angular momenta specified in the orbital definition This enables mixing along a Rydberg series to be investigated LCON is the number of continuum orbitals used with n 90 98 This is not used if there is no loop over valence As noted above the continuum orbitals n 90 98 only must have their angular momenta kept synchronised with that of the valence orbital Let lc denoted the continuum angular momenta and
11. ence the continuation mark is two spaces past the last 15th orbital Example 8 Si LMn with l mixing within the complex ADAS User manual Chap8s 01 17 March 2003 Example 9 123456789 14517 15517 16517 14518 15518 16518 14519 15519 16519 1451A 1551A 1651A 1251B 1251C 1251D 1251E 1251F 1251G 1351B 1351C 1351D 1351E 1351F 1351G 12514 12515 12516 12517 12518 12519 1251A 13514 13515 13516 13517 13518 13519 1351A 0 20 21 30 31 32800801802803900901902903904 X 905 amp SALGEB RUN DR RAD E1 CUP IC KCOR1 1 KCOR2 1 TITLE 2 3 n amp END amp DRR NMIN 4 NMAX 9 JND 0 LMIN 0 LMAX 5 amp END amp SMINIM NZION 14 PRINT UNFORM MCFMX 0 amp END amp SRADCON MENG 15 amp END 00 0000 25 0000 Note Only l mixing for 0 1 2 3 is investigated here Also we cannot start with n le 3 the maximum l mixing investigated Thus the lowest few n must be run separately LCON is not required n 70 79 An orbital to be replaced in SR RADWIN If there exists an orbital tagged for replacement SR RADWIN is entered and a namelist is read SRADWIN KEY 9 default If the input file radwin is in Opacity Project format approx the old IMPACT format nothing need be entered here See code for details of alternative formats i e different KEY values Cr yet again A S Cr MCHF amp SALGEB RUN RAD E1 CUP LS MXVORB 7 MXCONF 8 KCOR1 1 KCOR2 5 NAST 2 amp END yea r e a 0 DE 73 gt 1 7382 T4074 Ve L OE 7A 3 TSO 75 1 0
12. ependent operation and it is not worth the hassle switching it off eq 0 stops the code after computation of the angular algebra Useful for restart INCLUD eq 0 no variational procedure Default gt O include the lowest INCLUD terms in the energy sum to be minimised lt 0 include INCLUD terms in energy sum the T index labels and weighting factors follow next before the lambdas see below ADAS User manual Chap8s 01 17 March 2003 Note the T index is required not the I index This is output on the term energy list from a trial run NLAM is the number of lambda scaling parameters Both TFDA and STO Hartree potentials contain a radial scaling parameter 0 all lambda s equal unity Default If NLAM is less than the number of orbitals then the last scaling parameter read will be used for the remaining orbitals NVAR is the number of variational parameters This decoupling of NVAR and NLAM greatly simplifies the variational operation NVAR orbital numbers will be read and their scaling parameters varied The variation only takes place when INCLUD is set non zero Default 0 Note The scaling variational parameters are normally positive numbers around 1 This gives a physical orbital Pseudo orbitals are generated with negative lambdas The default is a screened hydrogenic potential of charge llambda NZIONI However if ORTHOG LPS then Laguerre pseudo states are generated for that nl The lambda is then the scalin
13. g is done here The full Hamiltonians are diagonalized for each n so tracking the variation in CI mixing along a series and the opening up of new high lying autoionizing channels The data calculated here in part or in total can be post processed to generate dielectronic rate coefficient data in ADAS data format adf09 and data for doubly excited state population and satellite line emission modelling in ADAS specific ion file data format adf04 1 N R Badnell J Phys B19 3827 1986 2 W Eissner M Jones and H Nussbaumer CPC8 270 1974 Setting up the driver data set Configuration Input If the first four characters of the first line are S S then configurations are read in fixed format Eissner notation detailed below in an appendix followed by an orbital redefinition line exactly as in SUPERSTRUCTURE If the first four characters of the first line are A S then the NAMELIST SALGEB is read first then free format orbital definitions and configuration occupation numbers follow ADAS User manual Chap8s 01 17 March 2003 Example 1 Cr S S 123456789 46518519 46517519 56518 46517518 4651751C 4651851B 56517 4651B51C 10 20 21 30 31 32 40 41 42 43 50 51 52 53 54 Notes The configurations and optional orbital re definition are as in SUPERSTRUCTURE because of S S tag However nothing is read from line 2 in columns 1 10 while columns 73 80 should be left blank See the Appendix for an explanation of how to specify new or
14. g parameter associated with the Laguerre orbital with the Z dependence factored out so that 11 01 is usual Only specify if needed MCFMx Case of STO Hartree X potentials MCFMX configuration numbers are read one for each orbital The Hartree potential for each orbital uses the occupation numbers from the specified configuration If the number of orbitals is gt MCFMX the last configuration is used for the remaining orbitals Default 0 and an average of all configurations is used MEXPOT 0 default the STO potential is Hartree a local exchange term is added to the Hartree potential PRINT FORM default gives detailed formatted output to file olg for a structure run Energy Rate files for DR RE run are formatted ols oic opls opic UNFORM limited writes to file olg and the Energy Rate files for DR RE are unformatted olsu oicu but opls amp opic are still formatted RADOUT YES produces a radial file radout suitable for R matrix STGI S S style NO doesn t Default RAD BF only produces radiative rates between autoionizing and true bound states useful for DR Default all Example 3 Cr still amp SMINIM NZION 24 INCLUD 1 NLAM 12 NVAR 2 PRINT FORM RADOUT NO amp END 6 1 0 1 4361 1 1326 1 0754 1 0816 1 0636 1 0878 0 9223 0 9446 0 4324 0 0000 1 0000 1 0000 dD 2 Note The 5s and 5p orbitals 11 and 12 are being optimised on term number 6 of the term table which wasn t the
15. lowest in energy hence INCLUD 1 Note also that the 4d is a scaled hydrogenic orbital and the 4f orbital is not being used its lambda value is irrelevant Example 4 S S 123456789 11522 11512513 11523 21512 21513 21514 21515 21516 10 20 21 30 31 32 amp SALGEB RAD E1 CUP IC KUTSS 1 KUTSO 1 KUTOO 1 amp END amp SMINIM NZION 14 PRINT FORM MCFMX 6 amp END 6 2 2 6 TP 8 Note The orbital must appear in the configuration specified for its generation Thus if any other configuration besides 6 had been specified for orbital 4 the 3s an error would have resulted No scaling parameters were specified so they would be taken to be unity which is a much better approximation than for TFDA ADAS User manual Chap8s 01 17 March 2003 Supplementary input required for subsequent processing by ADAS702 and ADAS703 The orbital re definition list is used to tag orbitals for special attention if their principal quantum numbers are as follows n 90 99 A continuum orbital If continuum orbitals are present then SR RADCON is entered for their generation and a namelist SRADCON is read to control it SRADCON Example 5 MENG is the number of interpolation energies MENG energies in Rydbergs follow and the continuum orbitals are calculated at those energies lt 0 only the range need be specified and the MENG interpolation energies will be chosen internally NREL there is no interpolation of the bound continuum relativi
16. ng to a text output file The file name may be entered in the editable File name box when Text Output is on The default file name paper txt may be set by pressing the button Default file name A pop up window issues a warning if the file already exists and the Replace button has not been activated 12 At the base of the graph window buttons are available for selection of Notes foreground execution Run Now or batch submission Run in Batch Click Cancel to return to the input driver selection window without execution 1 The code can use substantial computer resources in complex ion cases It has been compiled with dimensions set for medium sized cases compatible with average workstation capacity Abnormal termination of the code may result from exceeding these dimensions Failure diagnostic information and recommendations are given at the end of the olg file Please notify ADAS support if re dimensioning is required 2 The code requires IDL version 4 or later If this is not available on your machine ADAS support University of Strathclyde has some capacity for executing tasks on your behalf ADAS User manual Chap8 01 17 March 2003
17. problem Each nl radial function is calculated in a model potential Thomas Fermi TF or Slater Type Orbital STO Both contain scaling parameters These scaling paramters can be optimized automatically by minimizing a weighted sum of term energies chosen by the user The LS IC or ICR Hamiltonian is diagonalized to obtain e energies and e vectors with which to construct the rates In the case of autoionization the target N electron and N 1 electron Hamiltonians are automatically diagonalized separately The continuum orbitals are TF or STO distorted waves their energy being uniquely determined by energy conservation for a given autoionizing state and continuum Integrals of the continuum orbitals are efficiently and accurately interpolated from a small 10 basis set which spans the range of possible energies zero to the highest core excitation energy Entire Rydberg series can be efficiently looped over for user supplied representative n and l range for the nl Rydberg orbital There is no limit on the size of n The program seamlessly and accurately moves through n 2 1000 say It does so by using suitably normalized zero energy continuum orbitals in place of explicit high n bound orbitals along with numerical techniques adopted from scattering theory The two are identical in the limit n tends to infinity While this correspondence is the root of the approximate n scaling of autoionization rates used by many codes no such scalin
18. set is indicated by the pattern of the file name as lt ion gt lt coupling gt lt prt trans gt lt n shell gt _ lt task gt dat where lt ion gt denotes the recombining ion eg 04 for O lt coupling gt denotes the coupling scheme s for LS coupling for intermediate coupling lt prt trans gt denotes the parent n n shell transition eg 23 This name portion does not appear for task sat below lt n shell gt denotes the outer n shells treated which may be a single shell as eg 3 or all n shells as eg n This name portion does not appear for tasks str and sat below lt task gt denotes the objective str for the baseline structure calculation sat for satellite line data preparation If the field is blank then the main Auger and radiative rate calculations for dielectronic rates take place Thus o4 s23_str dat is a driver for the n 2 3 parent transition related LS coupled term structure calculation used to establish the resonance positions o4 s23 3 dat and o4ls23 n dat are for the dielectronic rate calculations with only the n 3 outer electron present and for all outer n shells respectively o4 s_sat dat is for the preparation of Auger radiative data for satellite line modelling 4 Once a data file is selected the set of buttons at the bottom of the main window become active 5 Clicking on the Browse Comments button di
19. splays any information stored with the selected data file It is important to use this facility to find out what is broadly available in the data set The possibility of browsing the comments appears in the subsequent main window also 6 Clicking the Done button moves you forward to the next window Clicking the Cancel button takes you back to the previous window There is no processing options window The output options window appearance is shown below Note that there is no graphical output in this case 7 The full pathway to the driver data set to be used is shown for information at the top of the window and at a the Browse comments button is available A title for the run may also be entered in the text widget just below ADAS User manual Chap8s 01 17 March 2003 ADAS User manual ADAS701 OUTPUT OPTIONS Data File Name disk2 adas adas ad 27 helike ne8ic_sat dat Browse comments nd Title for Run demonstration Directory for AUTOSTRUCTURE file output lw home mog adas autos Select type ofrun Structure Satellite Rates Write the following output files mi olg olg radwin radwin ols ols radout radout oic oic TERMS
20. stic integrals They are calculated at a single energy The NREL th interpolation energy is used Defaults to MENG 1 2 if not specified LMM transitions in Si S S A short TITLE 8 chars may be set in SALGEB or a longer one here 123456789 24 14515 14516 25 15516 26 12518 12519 1251A 1251B 1251C 13518 13519 1351A 1351B 1351C 12514 12515 12516 13514 13515 13516 0 20 21 30 31 32 900901902903904 amp SALGEB RUN RAD E1 CUP IC KCOR1 1 KCOR2 1 TITLE 2 3 3 amp END amp SMINIM NZION 14 PRINT UNFORM MCFMX 8 amp END LA LET 20 2B OFF amp SRADCON MENG 10 amp END 2 0000 15 0000 Note Ten interpolation energies are used between 2 0 and 15 0 Rydbergs All of the continuum orbitals will be generated using the Hartree potential with occupation numbers given by configuration 7 The requirement that the orbital belong to the configuration is relaxed for continuum orbitals the configuration merely has to a contain a continuum orbital For RUN as here the continuum orbital angular momenta are those specified on the orbital definition line Thus we have ks kp kd kf and kg continua For RUN ne the continuum angular momenta are matched to that of the valence orbital defined by n 80 89 see next section but those with n 99 are NEVER redefined This is important for inner shell transitions which may have an autoionization pathway that is independent of the Rydberg orbital Note it makes no sense and coul
21. t data type The appropriate ADAS data format for input to this program is adf27 AUTOSTRUCTURE drivers Click the User Data button to insert the pathway to your own data User Data is the default Central ADAS contains samples from which the user can build his her own driver Note that your data must be held in a similar file structure to central ADAS but with your identifier replacing the first adas to use this facility 2 The Data root can be edited directly Click the Edit Path Name button first to permit editing Available sub directories are shown in the large file display window b Scroll bars appear if the number of entries exceed the file display window size The practice in ADAS is to store drivers in sub directories according to iso electronic sequence of the recombining ion eg belike ADAS User manual Chap8s 01 17 March 2003 V ADAS701 INPUT Data Root disk2 adas adas adf27 Central data User data Edit Path Name a helike ne8ic_sat dat v neSic sat dat 0 Data File We Browse Comments Cancel Done 3 Click on a name to select it The selected name appears in the smaller selection window c above the file display window Then its sub directories in turn are displayed in the file display window The individual data files all have the termination dat The purpose of the driver data
22. ular algebra to file RESTART 4 reads the angular algebra from RESTART This is useful for iso electronic runs in cases when the angular algebra takes a significant time to compute 2 3 restarts an incomplete calculation of RESTART KUTSS controls valence valence two body fine structure interactions None Default 9 All IKUTSSI gt 1 includes the interactions for the first IKUTSSI configurations KUTSS positive neglects the interaction between distinct configurations KUTSO controls the evaluation of the generalized spin orbit parameter O All lt 0 include interactions between the first KUTSO configurations and within a configuration for the remainder Default 1 ADAS User manual Chap8s 01 17 March 2003 gt 0 include interactions within a configuration for the first KUTSO configurations and neglect all for the remainder KUTOO controls the evaluation of the two body non fine structure interactions viz contact spin spin two body Darwin and orbit orbit only available in IC 0 or 1 neglected Default else all included NAST The number of distinct SLp terms listed following if gt 0 as 2S 1 L p generated from the configuration list can be used with care in IC If eq 0 all possible terms are generated default KCUT 0 all configurations are treated as spectroscopic default gt 0 configuration numbers greater than KCUT are treated as correlation terms are only generated from them if they
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