Example of the command DIFFER
In this example, I have added illustrative comments in brown
to the actual output of the run. In addition, the various commands
have been linked to the corresponding help files
Initiate execution of your code
Hibridon> inp=arn2_test.inp
set Jobname to joba
Hibridon> job=joba
change print and write flags to disable printing of S matrix and modulus of
T matrix to main output file and to enable printing of S matrix to file
joba1.smt
Hibridon> wrsmat=t;prsmat=t;prt2=f
run the linked code with the current set of parameters
Hibridon> run
WARNING *** WRSMAT = .TRUE. BUT JTOTD= 5 .NE. 1
** CC SINGLET SIGMA DIATOMIC ** RMU= 16.4700 E= 500.00 JTOT= 20 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 20 .000
2 0 2 18 12.060
3 0 2 20 12.060
4 0 2 22 12.060
5 0 4 16 40.200
6 0 4 18 40.200
7 0 4 20 40.200
8 0 4 22 40.200
9 0 4 24 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 26
** LOGD: RSTART = 5.600 REND = 8.000 SPAC = .150 NSTEP = 17
** AIRY: RSTART = 8.000 REND = 25.000 RINCR = 3.000 DRMIN = 2.250 DRMAX = 3.935 NSTEP = 6
** CPU TIMES: BASIS= 00:00:00.00 POT= 00:00:00.00 LOGD= 00:00:00.00 AIRY= 00:00:00.01
PSI0= 00:00:00.00 SMAT= 00:00:00.00
** J = 20 JLPAR = 1 COMPLETED
CPU-TIMES: BASIS: 00:00:00.00 POT: 00:00:00.00 LOGD: 00:00:00.00 AIRY: 00:00:00.01
PSI0: 00:00:00.00 SMAT: 00:00:00.00 SOUT: 00:00:00.00 CUMULATIVE: 00:00:00.02
ELAPSED: 00:00:00.04 CURRENT DATE: 17-Mar-96 12:13:50
TURNING POINTS (MIN/MAX) = 6.02 6.16
===============================================================================
**** END OF CALCULATION ****
MAXIMUM NUMBER OF CHANNELS USED WAS: 9
TIMING: ELAPSED 00:00:00.04 / CPU 00:00:00.02
CURRENT DATE: 17-Mar-96 12:13:50
===============================================================================
change print flags to restrict the information printed to to Stdout
Hibridon> noprin=t
Hibridon> run
WARNING *** WRSMAT = .TRUE. BUT JTOTD= 5 .NE. 1
NOPRIN = .TRUE., SO IPRINT SET TO -1
** J = 20 JLPAR = 1 FINISHED; CPU: 00:00:00.01 WALL: 00:00:00.04 DATE: 17-Mar-96 12:13:55
===============================================================================
**** END OF CALCULATION ****
MAXIMUM NUMBER OF CHANNELS USED WAS: 9
TIMING: ELAPSED 00:00:00.04 / CPU 00:00:00.01
CURRENT DATE: 17-Mar-96 12:13:55
===============================================================================
change Jobname
Hibridon> job=jobb
change the value of RSTART to generate a slightly different S matrix
Hibridon> rstart=4
Hibridon> run
WARNING *** WRSMAT = .TRUE. BUT JTOTD= 5 .NE. 1
NOPRIN = .TRUE., SO IPRINT SET TO -1
** J = 20 JLPAR = 1 FINISHED; CPU: 00:00:00.03 WALL: 00:00:00.04 DATE: 17-Mar-96 12:14:07
===============================================================================
**** END OF CALCULATION ****
MAXIMUM NUMBER OF CHANNELS USED WAS: 9
TIMING: ELAPSED 00:00:00.04 / CPU 00:00:00.03
CURRENT DATE: 17-Mar-96 12:14:07
===============================================================================
invoke command DIFFER to compare the S matrices stored in files
joba1.smt and jobb1.smt
Hibridon> diff,joba,jobb
Average relative difference: .06%
Largest relative difference: .22%
(i = 5 j = 2) element of S
invoke command DIFFER asking for an element-by-element comparison of the
modulus of the S matrix
Hibridon> diff,joba,jobb,2
COMPARE MODULUS OF S MATRIX
FIRST FILE: Joba1.smt
WRITTEN: 17-Mar-96 12:13:55
LABEL: N2-Ar CC PATTENGILL POTENTIAL
POT NAME: PATTENGILL-LABUDDE-BERNSTEIN AR-N2
SECOND FILE: Jobb1.smt
WRITTEN: 17-Mar-96 12:14:07
LABEL: N2-Ar CC PATTENGILL POTENTIAL
POT NAME: PATTENGILL-LABUDDE-BERNSTEIN AR-N2
MODULI OF S-MATRICES FOR JTOT= 20 JLPAR= 1 NU= 0
.6356
.6362
.4185 .3735
.4185 .3728
.3132 .3799 .7200
.3131 .3801 .7201
.3380 .5039 .2599 .4062
.3376 .5045 .2599 .4059
.2066 .1534 .1981 .4524 .1459
.2061 .1537 .1978 .4523 .1459
.1677 .1536 .1710 .2556 .1279 .2015
.1675 .1536 .1710 .2555 .1279 .2011
.1703 .1848 .1491 .1968 .2234 .5334
.1702 .1847 .1490 .1968 .2233 .5334
.1916 .2559 .1126 .1857 .4624 .6157
.1915 .2558 .1127 .1858 .4625 .6159
.2684 .3746 .2612 .2367 .6233 .3648
.2682 .3744 .2611 .2368 .6235 .3649
AVERAGE ABSOLUTE DIFFERENCE: .00016667
LARGEST ABSOLUTE DIFFERENCE: .00073058
AVERAGE RELATIVE DIFFERENCE: .06%
LARGEST RELATIVE DIFFERENCE: .22%
MOD(S1)( 5, 2) = .1534 MOD(S2)( 5, 2) = .1537
invoke command DIFFER asking for comparison of the real and
imaginary parts of all elements of the S matrix greater than 0.01 in magnitude
Hibridon> diff,joba,jobb,1,,-1.e-2
COMPARE S MATRICES
FIRST FILE: Joba1.smt
WRITTEN: 17-Mar-96 12:13:55
LABEL: N2-Ar CC PATTENGILL POTENTIAL
POT NAME: PATTENGILL-LABUDDE-BERNSTEIN AR-N2
SECOND FILE: Jobb1.smt
WRITTEN: 17-Mar-96 12:14:07
LABEL: N2-Ar CC PATTENGILL POTENTIAL
POT NAME: PATTENGILL-LABUDDE-BERNSTEIN AR-N2
COMPARING REAL PART OF S-MATRICES FOR JTOT= 20 JLPAR= 1 NU= 0
AVERAGE ABSOLUTE DIFFERENCE: .00036204
LARGEST ABSOLUTE DIFFERENCE: .00142204
AVERAGE RELATIVE DIFFERENCE: 1.45%
LARGEST RELATIVE DIFFERENCE: 44.81%
S1( 7, 7) = -.2959E-02 S2( 7, 7) = -.1876E-02
COMPARING IMAGINARY PART OF S-MATRICES FOR JTOT= 20 JLPAR= 1 NU= 0
AVERAGE ABSOLUTE DIFFERENCE: .00033801
LARGEST ABSOLUTE DIFFERENCE: .00155930
AVERAGE RELATIVE DIFFERENCE: 5.62%
LARGEST RELATIVE DIFFERENCE: 200.00%
S1( 5, 5) = -.7827E-04 S2( 5, 5) = .1498E-03
terminate execution
Hibridon> quit
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