The input file used here is tests/Arn2_dxsec.inp in the Hibridon directory tree
The potential subroutine is src/pot/pot_arn2.f
Initiate execution of your code
% hib_arn2_251
--------------------------------------------------------------------------
HIBRIDON SCATTERING CODE V 4.0 03/16/96 09:32:53 EST
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
--------------------------------------------------------------------------
Hibridon> inp=arn2_dxsec.inp
NOPRIN = .TRUE., SO IPRINT SET TO -1
run the calculation to generate the required S matrices
Hibridon> run
NOPRIN = .TRUE., SO IPRINT SET TO -1
** J = 0 JLPAR = 1 FINISHED; CPU: 00:00:00.01 WALL: 00:00:00.02 DATE: 17-Mar-96 14:50:09
** J = 1 JLPAR = 1 FINISHED; CPU: 00:00:00.02 WALL: 00:00:00.03 DATE: 17-Mar-96 14:50:09
** J = 2 JLPAR = 1 FINISHED; CPU: 00:00:00.03 WALL: 00:00:00.06 DATE: 17-Mar-96 14:50:09
** J = 3 JLPAR = 1 FINISHED; CPU: 00:00:00.05 WALL: 00:00:00.08 DATE: 17-Mar-96 14:50:09
** J = 4 JLPAR = 1 FINISHED; CPU: 00:00:00.07 WALL: 00:00:00.11 DATE: 17-Mar-96 14:50:09
** J = 5 JLPAR = 1 FINISHED; CPU: 00:00:00.09 WALL: 00:00:00.13 DATE: 17-Mar-96 14:50:09
** J = 6 JLPAR = 1 FINISHED; CPU: 00:00:00.11 WALL: 00:00:00.16 DATE: 17-Mar-96 14:50:09
** J = 7 JLPAR = 1 FINISHED; CPU: 00:00:00.13 WALL: 00:00:00.18 DATE: 17-Mar-96 14:50:09
** J = 8 JLPAR = 1 FINISHED; CPU: 00:00:00.15 WALL: 00:00:00.21 DATE: 17-Mar-96 14:50:09
** J = 9 JLPAR = 1 FINISHED; CPU: 00:00:00.15 WALL: 00:00:00.22 DATE: 17-Mar-96 14:50:09
** J = 10 JLPAR = 1 FINISHED; CPU: 00:00:00.17 WALL: 00:00:00.25 DATE: 17-Mar-96 14:50:09
** J = 11 JLPAR = 1 FINISHED; CPU: 00:00:00.18 WALL: 00:00:00.27 DATE: 17-Mar-96 14:50:09
** J = 12 JLPAR = 1 FINISHED; CPU: 00:00:00.20 WALL: 00:00:00.30 DATE: 17-Mar-96 14:50:09
** J = 13 JLPAR = 1 FINISHED; CPU: 00:00:00.22 WALL: 00:00:00.32 DATE: 17-Mar-96 14:50:09
** J = 14 JLPAR = 1 FINISHED; CPU: 00:00:00.24 WALL: 00:00:00.35 DATE: 17-Mar-96 14:50:09
** J = 15 JLPAR = 1 FINISHED; CPU: 00:00:00.26 WALL: 00:00:00.38 DATE: 17-Mar-96 14:50:09
** J = 16 JLPAR = 1 FINISHED; CPU: 00:00:00.27 WALL: 00:00:00.40 DATE: 17-Mar-96 14:50:09
** J = 17 JLPAR = 1 FINISHED; CPU: 00:00:00.28 WALL: 00:00:00.43 DATE: 17-Mar-96 14:50:09
** J = 18 JLPAR = 1 FINISHED; CPU: 00:00:00.31 WALL: 00:00:00.45 DATE: 17-Mar-96 14:50:09
** J = 19 JLPAR = 1 FINISHED; CPU: 00:00:00.33 WALL: 00:00:00.48 DATE: 17-Mar-96 14:50:09
** J = 20 JLPAR = 1 FINISHED; CPU: 00:00:00.35 WALL: 00:00:00.50 DATE: 17-Mar-96 14:50:09
** NCH = 0, MOVE ON TO NEXT PARTIAL WAVE
** J = 1 JLPAR =-1 FINISHED; CPU: 00:00:00.36 WALL: 00:00:00.52 DATE: 17-Mar-96 14:50:09
** J = 2 JLPAR =-1 FINISHED; CPU: 00:00:00.36 WALL: 00:00:00.53 DATE: 17-Mar-96 14:50:09
** J = 3 JLPAR =-1 FINISHED; CPU: 00:00:00.37 WALL: 00:00:00.55 DATE: 17-Mar-96 14:50:09
** J = 4 JLPAR =-1 FINISHED; CPU: 00:00:00.37 WALL: 00:00:00.56 DATE: 17-Mar-96 14:50:09
** J = 5 JLPAR =-1 FINISHED; CPU: 00:00:00.39 WALL: 00:00:00.59 DATE: 17-Mar-96 14:50:09
** J = 6 JLPAR =-1 FINISHED; CPU: 00:00:00.40 WALL: 00:00:00.60 DATE: 17-Mar-96 14:50:09
** J = 7 JLPAR =-1 FINISHED; CPU: 00:00:00.41 WALL: 00:00:00.62 DATE: 17-Mar-96 14:50:09
** J = 8 JLPAR =-1 FINISHED; CPU: 00:00:00.42 WALL: 00:00:00.63 DATE: 17-Mar-96 14:50:09
** J = 9 JLPAR =-1 FINISHED; CPU: 00:00:00.43 WALL: 00:00:00.65 DATE: 17-Mar-96 14:50:09
** J = 10 JLPAR =-1 FINISHED; CPU: 00:00:00.44 WALL: 00:00:00.67 DATE: 17-Mar-96 14:50:09
** J = 11 JLPAR =-1 FINISHED; CPU: 00:00:00.46 WALL: 00:00:00.69 DATE: 17-Mar-96 14:50:09
** J = 12 JLPAR =-1 FINISHED; CPU: 00:00:00.47 WALL: 00:00:00.71 DATE: 17-Mar-96 14:50:09
** J = 13 JLPAR =-1 FINISHED; CPU: 00:00:00.48 WALL: 00:00:00.73 DATE: 17-Mar-96 14:50:09
** J = 14 JLPAR =-1 FINISHED; CPU: 00:00:00.49 WALL: 00:00:00.75 DATE: 17-Mar-96 14:50:09
** J = 15 JLPAR =-1 FINISHED; CPU: 00:00:00.50 WALL: 00:00:00.76 DATE: 17-Mar-96 14:50:09
** J = 16 JLPAR =-1 FINISHED; CPU: 00:00:00.52 WALL: 00:00:00.79 DATE: 17-Mar-96 14:50:09
** J = 17 JLPAR =-1 FINISHED; CPU: 00:00:00.53 WALL: 00:00:00.80 DATE: 17-Mar-96 14:50:09
** J = 18 JLPAR =-1 FINISHED; CPU: 00:00:00.54 WALL: 00:00:00.82 DATE: 17-Mar-96 14:50:09
** J = 19 JLPAR =-1 FINISHED; CPU: 00:00:00.55 WALL: 00:00:00.84 DATE: 17-Mar-96 14:50:09
** J = 20 JLPAR =-1 FINISHED; CPU: 00:00:00.56 WALL: 00:00:00.86 DATE: 17-Mar-96 14:50:09
===============================================================================
**** END OF CALCULATION ****
MAXIMUM NUMBER OF CHANNELS USED WAS: 6
TIMING: ELAPSED 00:00:00.86 / CPU 00:00:00.56
CURRENT DATE: 17-Mar-96 14:50:09
===============================================================================
invoke the command for the differential cross sections
Hibridon> difcrs,,0,0,2,2,0,5,.1,10
this error message indicates that the 10 is in the wrong place in the command
call list
FILE Job10.smt NOT FOUND
change the command
Hibridon> difcrs,,0,0,2,2,0,5,.1,,10
** DIFFERENTIAL CROSS SECTION DETERMINATION
TODAYS DATE: 17-Mar-96 14:56:15
S-MATRICES READ FROM FILE Job1.smt
WRITTEN: 17-Mar-96 14:50:09
LABEL: N2-Ar CC PATTENGILL POTENTIAL
POT NAME: PATTENGILL-LABUDDE-BERNSTEIN AR-N2
E-TOT: 500.000; REDUCED MASS: 16.5
this message indicates that we have specified a non-existent final state
j2= 2 in2= 2 NOT FOUND IN LEVEL LIST
N J INDEX EINT(CM-1)
1 0 0 .000
2 2 0 12.060
3 4 0 40.200
** DIFFERENTIAL CROSS SECTION CALCULATION FINISHED:
ELAPSED TIME: 00:00:00.00 CPU TIME: 00:00:00.00
to determine the list of channels, set BASTST .TRUE. and run
Hibridon> bastst=t;noprin=t
Hibridon> run
NOPRIN = .TRUE., SO IPRINT SET TO -1
** BASTST=.TRUE.; TEST OF SUBROUTINE BASIS
===============================================================================
**** END OF CALCULATION ****
MAXIMUM NUMBER OF CHANNELS USED WAS: 0
TIMING: ELAPSED 00:00:00.86 / CPU 00:00:00.56
CURRENT DATE: 17-Mar-96 14:55:15
===============================================================================
Hibridon> noprin=f
Hibridon> run
** CC SINGLET SIGMA DIATOMIC ** RMU= 16.4700 E= 500.00 JTOT= 0 JLPAR= 1
State B(v) D(v) H(v) E(v)
0 2.0100 .00000E+00 .00000E+00 .00000000
N V J L EINT(CM-1)
1 0 0 0 .000
2 0 2 2 12.060
3 0 4 4 40.200
OPEN LEVELS:
N V J EINT(CM-1)
1 0 0 .000
2 0 2 12.060
3 0 4 40.200
** TOTAL NUMBER OF NONZERO V2 MATRIX ELEMENTS IS 4
** BASTST=.TRUE.; TEST OF SUBROUTINE BASIS
===============================================================================
**** END OF CALCULATION ****
MAXIMUM NUMBER OF CHANNELS USED WAS: 0
TIMING: ELAPSED 00:00:00.86 / CPU 00:00:00.56
CURRENT DATE: 17-Mar-96 14:55:21
===============================================================================
now request again the differential cross sections, for
transitions from state j,in = 0,0 -> 2,0
Hibridon> difcrs,,0,0,2,0,0,5,.1,,10
** DIFFERENTIAL CROSS SECTION DETERMINATION
TODAYS DATE: 17-Mar-96 14:56:44
S-MATRICES READ FROM FILE Job1.smt
WRITTEN: 17-Mar-96 14:50:09
LABEL: N2-Ar CC PATTENGILL POTENTIAL
POT NAME: PATTENGILL-LABUDDE-BERNSTEIN AR-N2
E-TOT: 500.000; REDUCED MASS: 16.5
TRANSITION: J1= 0 IN1= 0 -> J2= 2 IN2= 0
SUMMING PARTIAL WAVES FROM JTOT = 0 TO 10
WAVE VECTOR IN INITIAL CHANNEL: 11.6958 Bohr^2; 22.1015 Angstroms^2
COLLISION ENERGY: 500.0000 cm-1; 61.9927 meV
DIFFERENTIAL CROSS SECTIONS SAVED IN FILE: Job1.dcs
** DIFFERENTIAL CROSS SECTION CALCULATION FINISHED:
ELAPSED TIME: 00:00:00.18 CPU TIME: 00:00:00.02
terminate the calculation
Hibridon> quit
the differential cross sections should now be in file Job1.dcs. we
can check the files contents ...
% cat Job1.dcs
--------------------------------------------------------------------------
HIBRIDON SCATTERING CODE V 4.0 03/16/96 09:32:53 EST
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
--------------------------------------------------------------------------
** DIFFERENTIAL CROSS SECTION DETERMINATION
TODAYS DATE: 17-Mar-96 14:56:15
S-MATRICES READ FROM FILE Job1.smt
WRITTEN: 17-Mar-96 14:50:09
LABEL: N2-Ar CC PATTENGILL POTENTIAL
POT NAME: PATTENGILL-LABUDDE-BERNSTEIN AR-N2
E-TOT: 500.000; REDUCED MASS: 16.5
--------------------------------------------------------------------------
HIBRIDON SCATTERING CODE V 4.0 03/16/96 09:32:53 EST
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
--------------------------------------------------------------------------
** DIFFERENTIAL CROSS SECTION DETERMINATION
TODAYS DATE: 17-Mar-96 14:56:44
S-MATRICES READ FROM FILE Job1.smt
WRITTEN: 17-Mar-96 14:50:09
LABEL: N2-Ar CC PATTENGILL POTENTIAL
POT NAME: PATTENGILL-LABUDDE-BERNSTEIN AR-N2
E-TOT: 500.000; REDUCED MASS: 16.5
TRANSITION: J1= 0 IN1= 0 -> J2= 2 IN2= 0
SUMMING PARTIAL WAVES FROM JTOT = 0 TO 10
WAVE VECTOR IN INITIAL CHANNEL: 11.6958 Bohr^2; 22.1015 Angstroms^2
COLLISION ENERGY: 500.0000 cm-1; 61.9927 meV
ANGLE CROSS SECTION (ANGSTROMS^2/SR)
.00 .2110E-01
.10 .2110E-01
.20 .2108E-01
.30 .2107E-01
.40 .2104E-01
.50 .2101E-01
.60 .2097E-01
.70 .2092E-01
.80 .2087E-01
.90 .2081E-01
1.00 .2074E-01
1.10 .2067E-01
1.20 .2059E-01
1.30 .2050E-01
1.40 .2041E-01
1.50 .2030E-01
1.60 .2020E-01
1.70 .2008E-01
1.80 .1996E-01
1.90 .1984E-01
2.00 .1970E-01
2.10 .1956E-01
2.20 .1942E-01
2.30 .1927E-01
2.40 .1911E-01
2.50 .1895E-01
2.60 .1878E-01
2.70 .1861E-01
2.80 .1843E-01
2.90 .1825E-01
3.00 .1806E-01
3.10 .1787E-01
3.20 .1767E-01
3.30 .1747E-01
3.40 .1726E-01
3.50 .1705E-01
3.60 .1684E-01
3.70 .1662E-01
3.80 .1640E-01
3.90 .1617E-01
4.00 .1594E-01
4.10 .1571E-01
4.20 .1548E-01
4.30 .1524E-01
4.40 .1500E-01
4.50 .1476E-01
4.60 .1451E-01
4.70 .1426E-01
4.80 .1402E-01
4.90 .1377E-01
5.00 .1351E-01