The input file used here is tests/Arn2_test.inp in the Hibridon directory tree
The potential subroutine is src/pot/pot_arn2.f
Initiate execution of your code
% hib_arn2_151
--------------------------------------------------------------------------
HIBRIDON SCATTERING CODE V 4.1 05/17/97 14:23:43 EDT
AUTHORS: M. ALEXANDER, D. MANOLOPOULOS, H.-J. WERNER, B. FOLLMEG
CONTRIBUTORS: D. LEMOINE, P. VOHRALIK, G. COREY, R. JOHNSON, T. ORLIKOWSKI
A. BERNING, A. DEGLI-ESPOSTI, C. RIST, P. DAGDIGIAN, B. POUILLY
G. VAN DER SANDEN, M. YANG, F. DE WEERD, S. GREGURICK
--------------------------------------------------------------------------
read in the input file, note that the name is in lower case.
the first character will be converted automatically to upper case)
Hibridon> inp=arn2_test.inp
Hibridon> show
*** Parameters (scattering):
JTOT1 = 20 JTOT2 = 20 JTOTD = 5 JLPAR = 1
NERG = 1 NUMAX = 0 NUMIN = 0 NUD = 1
LSCREEN= 48 IPRINT = 0
FSTFAC = 15.00 RINCR = 3.000 RCUT = 30.00 RENDAI = 25.00
RENDLD = 8.000 RSTART = 5.600 SPAC = .1500 TOLAI = 1.150
XMU = 16.47
NOUT: 4; JOUT: 0 2 4 6
INDOUT: 0
*** 1-SIGMA system parameters:
NTERM = 1 VMIN = 0 VMAX = 0 JMIN = 0
JMAX = 4
BROT = 2.010 DROT = 0.0000E+00 HROT = 0.0000E+00 EVIB = 0.0000E+00
LAMMIN: 2
LAMMAX: 2
MPROJ: 0
*** Flags:
AIRYFL= T BASTST= F BATCH = F CHLIST= T CSFLAG= F FLAGHF= F
FLAGSU= F IHOMO = T IPOS = F LOGDFL= T NOPRIN= F NUCROS= F
PHOTOF= F PRAIRY= F PRLOGD= T PRPART= F PRSMAT= T PRT2 = T
PRXSEC= F READPT= F RSFLAG= F T2TEST= F TWOMOL= F WAVEFL= F
WRPART= F WRSMAT= F WRXSEC= F BOUNDC= F
** Maximum Channels: 151; Anisotropic Terms: 80
** Energies: 500.000000
** Label: N2-Ar CC PATTENGILL POTENTIAL
** Pot name: PATTENGILL-LABUDDE-BERNSTEIN AR-N2
** Input File: Arn2_test.inp
** Output file: Outpt
** Jobname: Job
Change the intial values of JTOT1, JTOT2, and JTOTD
so that the calculation will cover 6 values of JTOT
Also supress printing by setting NOPRIN = .TRUE.
Hibridon> jtot1=0;jtot2=10;jtotd=2;noprin=t
set the flag WRXSEC .TRUE., so that the calculation will
accumulate the integral cross sections
Hibridon> wrxsec=t
Hibridon> save
*** INPUT FILE Arn2_test.inp OVERWRITTEN
Hibridon> run
NOPRIN = .TRUE., SO IPRINT SET TO -1
** J = 0 JLPAR = 1 FINISHED; CPU: 00:00:00.02 WALL: 00:00:00.14 DATE:
17-May-97 14:27:55
** J = 2 JLPAR = 1 FINISHED; CPU: 00:00:00.03 WALL: 00:00:00.29 DATE:
17-May-97 14:27:55
** J = 4 JLPAR = 1 FINISHED; CPU: 00:00:00.05 WALL: 00:00:00.46 DATE:
17-May-97 14:27:55
** J = 6 JLPAR = 1 FINISHED; CPU: 00:00:00.08 WALL: 00:00:00.62 DATE:
17-May-97 14:27:55
** J = 8 JLPAR = 1 FINISHED; CPU: 00:00:00.11 WALL: 00:00:00.78 DATE:
17-May-97 14:27:55
** J = 10 JLPAR = 1 FINISHED; CPU: 00:00:00.14 WALL: 00:00:00.95 DATE:
17-May-97 14:27:55
===============================================================================
**** END OF CALCULATION ****
MAXIMUM NUMBER OF CHANNELS USED WAS: 9
TIMING: ELAPSED 00:00:00.95 / CPU 00:00:00.14
CURRENT DATE: 17-May-97 14:27:55
===============================================================================
Hibridon> exit
Now you wish to extend the calculations up to JTOT2 = 20
you first reinitiate the calculation
ibm4> hib_arn2_151
--------------------------------------------------------------------------
HIBRIDON SCATTERING CODE V 4.1 05/17/97 14:23:43 EDT
AUTHORS: M. ALEXANDER, D. MANOLOPOULOS, H.-J. WERNER, B. FOLLMEG
CONTRIBUTORS: D. LEMOINE, P. VOHRALIK, G. COREY, R. JOHNSON, T. ORLIKOWSKI
A. BERNING, A. DEGLI-ESPOSTI, C. RIST, P. DAGDIGIAN, B. POUILLY
G. VAN DER SANDEN, M. YANG, F. DE WEERD, S. GREGURICK
--------------------------------------------------------------------------
and supply the initial input variables, which you saved
before initiating the first job
Hibridon> inp=arn2_test.inp
NOPRIN = .TRUE., SO IPRINT SET TO -1
now extend the value of JTOT2, and set the flag RSFLAG = .TRUE.
Hibridon> jtot2=20
Hibridon> rsflag=t
re-run the calculation
Hibridon> run
NOPRIN = .TRUE., SO IPRINT SET TO -1
The output of the original job is read in (from the file Job.sav>
RESTART DATA FOUND FOR JTOT= 10 JLPAR= 1 NU= 0
ENERGY= 500.000 NLEVOP= 3
CHECKING INTERPOLATION DATA IN RESTART FILE:
READ INTEGRAL CROSS SECTIONS FOR J= 8 JP= 1
READ PARTIAL CROSS SECTIONS FOR J= 10 JP= 1
READ PARTIAL CROSS SECTIONS FOR J= 8 JP= 1
READ PARTIAL CROSS SECTIONS FOR J= 6 JP= 1
READ INTEGRAL CROSS SECTIONS FOR J= 10 JP= 1
NO ERRORS DETECTED.
** CONTINUE CC CALCULATION AT JTOT= 12, JLPAR= 1
** J = 12 JLPAR = 1 FINISHED; CPU: 00:00:00.03 WALL: 00:00:00.23 DATE:
17-May-97 14:28:14
** J = 14 JLPAR = 1 FINISHED; CPU: 00:00:00.05 WALL: 00:00:00.41 DATE:
17-May-97 14:28:14
** J = 16 JLPAR = 1 FINISHED; CPU: 00:00:00.07 WALL: 00:00:00.57 DATE:
17-May-97 14:28:14
** J = 18 JLPAR = 1 FINISHED; CPU: 00:00:00.10 WALL: 00:00:00.73 DATE:
17-May-97 14:28:14
** J = 20 JLPAR = 1 FINISHED; CPU: 00:00:00.13 WALL: 00:00:00.90 DATE:
17-May-97 14:28:14
===============================================================================
**** END OF CALCULATION ****
MAXIMUM NUMBER OF CHANNELS USED WAS: 9
TIMING: ELAPSED 00:00:00.90 / CPU 00:00:00.13
CURRENT DATE: 17-May-97 14:28:14
===============================================================================
Now print out the integral cross sections
Hibridon> printc
INTEGRAL CROSS SECTIONS READ FROM FILE Job1.ics
WRITTEN: 17-May-97 14:28:14
LABEL: N2-Ar CC PATTENGILL POTENTIAL
POT NAME: PATTENGILL-LABUDDE-BERNSTEIN AR-N2
** INTEGRAL CROSS SECTIONS; IEN= 1 **
RMU= 16.4700 E= 500.00 JLPAR= 1 JTOT-1= 0 JTOT-2= 20 JTOT-D= 2
** CC CALCULATION, JLPAR= 1 **
** COLUMN HEADINGS ARE INTIAL STATES, ROW HEADINGS ARE FINAL STATES **
J= 0 2 4
J I | I= 0 0 0
0 0 3.89E+00 2.22E-01 6.50E-02
2 0 1.08E+00 2.84E+00 2.76E-01
4 0 5.38E-01 4.68E-01 3.05E+00
To check these, they can be compared with the results of a full
calculation extending from JTOT = 0 to 20
Hibridon> jtot1=0
Hibridon> run
NOPRIN = .TRUE., SO IPRINT SET TO -1
** J = 0 JLPAR = 1 FINISHED; CPU: 00:00:00.00 WALL: 00:00:00.13 DATE:
17-May-97 14:28:34
** J = 2 JLPAR = 1 FINISHED; CPU: 00:00:00.02 WALL: 00:00:00.29 DATE:
17-May-97 14:28:34
** J = 4 JLPAR = 1 FINISHED; CPU: 00:00:00.05 WALL: 00:00:00.45 DATE:
17-May-97 14:28:34
** J = 6 JLPAR = 1 FINISHED; CPU: 00:00:00.08 WALL: 00:00:00.61 DATE:
17-May-97 14:28:34
** J = 8 JLPAR = 1 FINISHED; CPU: 00:00:00.11 WALL: 00:00:00.78 DATE:
17-May-97 14:28:35
** J = 10 JLPAR = 1 FINISHED; CPU: 00:00:00.13 WALL: 00:00:00.94 DATE:
17-May-97 14:28:35
** J = 12 JLPAR = 1 FINISHED; CPU: 00:00:00.15 WALL: 00:00:01.10 DATE:
17-May-97 14:28:35
** J = 14 JLPAR = 1 FINISHED; CPU: 00:00:00.18 WALL: 00:00:01.27 DATE:
17-May-97 14:28:35
** J = 16 JLPAR = 1 FINISHED; CPU: 00:00:00.21 WALL: 00:00:01.43 DATE:
17-May-97 14:28:35
** J = 18 JLPAR = 1 FINISHED; CPU: 00:00:00.25 WALL: 00:00:01.60 DATE:
17-May-97 14:28:35
** J = 20 JLPAR = 1 FINISHED; CPU: 00:00:00.28 WALL: 00:00:01.76 DATE:
17-May-97 14:28:35
===============================================================================
**** END OF CALCULATION ****
MAXIMUM NUMBER OF CHANNELS USED WAS: 9
TIMING: ELAPSED 00:00:01.76 / CPU 00:00:00.28
CURRENT DATE: 17-May-97 14:28:35
===============================================================================
Hibridon> printc
INTEGRAL CROSS SECTIONS READ FROM FILE Job1.ics
WRITTEN: 17-May-97 14:28:35
LABEL: N2-Ar CC PATTENGILL POTENTIAL
POT NAME: PATTENGILL-LABUDDE-BERNSTEIN AR-N2
** INTEGRAL CROSS SECTIONS; IEN= 1 **
RMU= 16.4700 E= 500.00 JLPAR= 1 JTOT-1= 0 JTOT-2= 20 JTOT-D= 2
** CC CALCULATION, JLPAR= 1 **
** COLUMN HEADINGS ARE INTIAL STATES, ROW HEADINGS ARE FINAL STATES **
J= 0 2 4
J I | I= 0 0 0
0 0 3.89E+00 2.22E-01 6.50E-02
2 0 1.08E+00 2.84E+00 2.76E-01
4 0 5.38E-01 4.68E-01 3.05E+00
The results are the same!
Hibridon> quit
%