#
# input file for test33
#
# BF3 Three dimensional vibrational average with non-linear fit
#
IPot 21.5 # IPot, ionization potential
VibAveNInp
3 2 # DimModes number of modes, VibType = 1 for harmonic, = 2 for Morse expansion
11 11 11 # NumXV - number of points in each dimension used to define the geometries of the photoionization calcs
-0.18 -0.14 -.10 -.06 -.02 0. .02 .06 .10 0.14 0.18 # XV - computed matrix elements are defined
-0.18 -0.14 -.10 -.06 -.02 0. .02 .06 .10 0.14 0.18 # on a direct product grid of the points given
-0.18 -0.14 -.10 -.06 -.02 0. .02 .06 .10 0.14 0.18 # This is the "X" coordinate system
-9.728536137257 16.8503188729994 13.3540794094839 # XtoQDef - transformation from the "X"
19.457072274514 0.0000000000000 13.3540794094839
-9.728536137257 -16.8503188729994 13.3540794094839
1558.0 1558.0 949.4 # OmegaQDef, frequencies used in the calculation of the "Q" coordinates
0.0 0.0 0.0 # XEIni, position of the minimum for the initial states in the "X" coordinate system
1463. 1463. 888.0 # OmegaIni, cm-1, frequency of initial state vibrations, or of the harmonic basis in the Morse
# potential calculation
2.153587085E-02 2.153587085E-02 2.153587085E-02 # XEIon, displacement to get ion normal modes in the "X" coordinates
2040.6 2040.6 806.6 # OmegaIon, cm-1, frequency of ion normal modes
7 7 7 # VMax_Ini, number of harmonic oscillator functions in each "Q" mode used in the initial state
7 7 7 # VMax_Ion, number of basis functions in the ion state.
1 8 # Nv_Ini_Out, Nv_Ion_Out, number of vibrational state, ordered by eigen value to compute the
# matrix elements over for the initial and ion states
20 # number of terms in the initial state potential
2.710681030E+00 2.710681030E+00 2.710681030E+00 # beta
-5.982498928E-03 -5.982498928E-03 -5.982498928E-03 # x0
2.535000732E+01 0 0 0
-1.048578508E+03 1 0 0
-1.048578508E+03 0 1 0
-1.048578508E+03 0 0 1
4.954999915E+04 2 0 0
4.954999915E+04 0 2 0
4.954999915E+04 0 0 2
-4.378422603E+02 3 0 0
-4.378422603E+02 0 3 0
-4.378422603E+02 0 0 3
-1.714647099E+04 1 1 0
-1.714647099E+04 0 1 1
-1.714647099E+04 1 0 1
-3.834751155E+04 1 1 1
1.053988196E+04 2 1 0
1.053988196E+04 2 0 1
1.053988196E+04 1 2 0
1.053988196E+04 0 2 1
1.053988196E+04 1 0 2
1.053988196E+04 0 1 2
20 # number of terms in the ion potential
3.068549333E+00 3.068549333E+00 3.068549333E+00 # beta
1.233176510E-01 1.233176510E-01 1.233176510E-01 # x0
5.029058022E+03 0 0 0
9.543881011E+03 1 0 0
9.543881011E+03 0 1 0
9.543881011E+03 0 0 1
3.971616237E+04 2 0 0
3.971616237E+04 0 2 0
3.971616237E+04 0 0 2
-1.297849938E+03 3 0 0
-1.297849938E+03 0 3 0
-1.297849938E+03 0 0 3
-2.506928176E+04 1 1 0
-2.506928176E+04 0 1 1
-2.506928176E+04 1 0 1
-5.223755821E+04 1 1 1
1.083725651E+04 2 1 0
1.083725651E+04 2 0 1
1.083725651E+04 1 2 0
1.083725651E+04 0 2 1
1.083725651E+04 1 0 2
1.083725651E+04 0 1 2
64 -.2 .4 # grid for vibrational integration
64 -.2 .4
64 -.2 .4
80. # parameter for cutoff function
55 # NumXVTotal, number of geometries considered
1 6 6
2 6 6
3 6 6
4 6 6
5 6 6
7 6 6
8 6 6
9 6 6
10 6 6
11 6 6
6 1 6
6 2 6
6 3 6
6 4 6
6 5 6
6 7 6
6 8 6
6 9 6
6 10 6
6 11 6
6 6 1
6 6 2
6 6 3
6 6 4
6 6 5
6 6 7
6 6 8
6 6 9
6 6 10
6 6 11
3 3 3
4 4 4
5 5 5
6 6 6
7 7 7
8 8 8
9 9 9
3 3 9
4 4 8
5 5 7
7 7 5
8 8 4
9 9 3
3 9 3
4 8 4
5 7 5
7 5 7
8 4 8
9 3 9
9 3 3
8 4 4
7 5 5
5 7 7
4 8 8
3 9 9
1 # X_nType = 1 for Gaussian quadrature
16 -.15 .15
16 -.15 .15
16 -.15 .15
'$pd/phiNMm0d18.idy' -1.0 2 2 270. 3 150.
'$pd/phiNMm0d14.idy' -1.0 2 2 270. 3 150.
'$pd/phiNMm0d10.idy' -1.0 2 2 270. 3 150.
'$pd/phiNMm0d06.idy' -1.0 2 2 270. 3 150.
'$pd/phiNMm0d02.idy' 1.0 2 2 270. 3 150.
'$pd/phiNMp0d02.idy' 1.0 2 2 270. 3 150.
'$pd/phiNMp0d06.idy' 1.0 2 2 270. 3 150.
'$pd/phiNMp0d10.idy' 1.0 2 2 270. 3 150.
'$pd/phiNMp0d14.idy' 1.0 2 2 270. 3 150.
'$pd/phiNMp0d18.idy' 1.0 2 2 270. 3 150.
'$pd/phiNMm0d18.idy' -1.0 2 2 270. 3 30.
'$pd/phiNMm0d14.idy' -1.0 2 2 270. 3 30.
'$pd/phiNMm0d10.idy' -1.0 2 2 270. 3 30.
'$pd/phiNMm0d06.idy' -1.0 2 2 270. 3 30.
'$pd/phiNMm0d02.idy' 1.0 2 2 270. 3 30.
'$pd/phiNMp0d02.idy' 1.0 2 2 270. 3 30.
'$pd/phiNMp0d06.idy' 1.0 2 2 270. 3 30.
'$pd/phiNMp0d10.idy' 1.0 2 2 270. 3 30.
'$pd/phiNMp0d14.idy' 1.0 2 2 270. 3 30.
'$pd/phiNMp0d18.idy' 1.0 2 2 270. 3 30.
'$pd/phiNMm0d18.idy' -1.0 2 2 270. 3 270.
'$pd/phiNMm0d14.idy' -1.0 2 2 270. 3 270.
'$pd/phiNMm0d10.idy' -1.0 2 2 270. 3 270.
'$pd/phiNMm0d06.idy' -1.0 2 2 270. 3 270.
'$pd/phiNMm0d02.idy' 1.0 2 2 270. 3 270.
'$pd/phiNMp0d02.idy' 1.0 2 2 270. 3 270.
'$pd/phiNMp0d06.idy' 1.0 2 2 270. 3 270.
'$pd/phiNMp0d10.idy' 1.0 2 2 270. 3 270.
'$pd/phiNMp0d14.idy' 1.0 2 2 270. 3 270.
'$pd/phiNMp0d18.idy' 1.0 2 2 270. 3 270.
'$pd/phiSMm0d10.idy' 1.0 0
'$pd/phiSMm0d06.idy' 1.0 0
'$pd/phiSMm0d02.idy' 1.0 0
'$pd/phiSMp0d00.idy' 1.0 2 1 180. 3 180.
'$pd/phiSMp0d02.idy' 1.0 2 1 180. 3 180.
'$pd/phiSMp0d06.idy' 1.0 2 1 180. 3 180.
'$pd/phiSMp0d10.idy' 1.0 2 1 180. 3 180.
'$pd/phiTMm0d10.idy' 1.0 2 2 270. 3 270.
'$pd/phiTMm0d06.idy' 1.0 2 2 270. 3 270.
'$pd/phiTMm0d02.idy' 1.0 2 2 270. 3 270.
'$pd/phiTMp0d02.idy' 1.0 2 2 270. 3 270.
'$pd/phiTMp0d06.idy' -1.0 2 2 270. 3 270.
'$pd/phiTMp0d10.idy' -1.0 2 2 270. 3 270.
'$pd/phiTMm0d10.idy' 1.0 2 2 270. 3 30.
'$pd/phiTMm0d06.idy' 1.0 2 2 270. 3 30.
'$pd/phiTMm0d02.idy' 1.0 2 2 270. 3 30.
'$pd/phiTMp0d02.idy' 1.0 2 2 270. 3 30.
'$pd/phiTMp0d06.idy' -1.0 2 2 270. 3 30.
'$pd/phiTMp0d10.idy' -1.0 2 2 270. 3 30.
'$pd/phiTMm0d10.idy' 1.0 2 2 270. 3 150.
'$pd/phiTMm0d06.idy' 1.0 2 2 270. 3 150.
'$pd/phiTMm0d02.idy' 1.0 2 2 270. 3 150.
'$pd/phiTMp0d02.idy' 1.0 2 2 270. 3 150.
'$pd/phiTMp0d06.idy' -1.0 2 2 270. 3 150.
'$pd/phiTMp0d10.idy' -1.0 2 2 270. 3 150.
1 30 0 6 0 # NFitStep, NLIterMax, WeightsNLFlag, WeightsIdyFlag, WeightsEnergy
7 1000000. # only use matrix element 7, 101, 4, 97, 2, 94 to optimize
101 1000000.
4 1000000.
97 1000000.
2 1000000.
94 1000000.
2
10 4
1 1 1.0 0 0 0 0 1
1 1 1.0 0 1 0 0 1
1 1 1.0 0 0 1 0 1
1 1 1.0 0 0 0 1 1
1 1 1.0 0 2 0 0 1
1 1 1.0 0 0 2 0 1
1 1 1.0 0 0 0 2 1
1 1 1.0 0 1 1 0 1
1 1 1.0 0 1 0 1 1
1 1 1.0 0 0 1 1 1
1 1 1.0 1 0 0 0 0
1 1 1.0 0 0 0 0 1
3 1 1.0 0 1 0 0 1.0 0 0 1 0 1.0 0 0 0 1 1
6 -1 2.0 0 2 0 0 2.0 0 0 2 0 2.0 0 0 0 2 -2.0 0 1 1 0 -2.0 0 1 0 1 -2.0 0 0 1 1 1
10 4
1 1 1.0 0 0 0 0 1
1 1 1.0 0 1 0 0 1
1 1 1.0 0 0 1 0 1
1 1 1.0 0 0 0 1 1
1 1 1.0 0 2 0 0 1
1 1 1.0 0 0 2 0 1
1 1 1.0 0 0 0 2 1
1 1 1.0 0 1 1 0 1
1 1 1.0 0 1 0 1 1
1 1 1.0 0 0 1 1 1
1 1 1.0 1 0 0 0 0
1 1 1.0 0 0 0 0 -1 1 2
3 1 1.0 0 1 0 0 1.0 0 0 1 0 1.0 0 0 0 1 -1 1 3
6 -1 2.0 0 2 0 0 2.0 0 0 2 0 2.0 0 0 0 2 -2.0 0 1 1 0 -2.0 0 1 0 1 -2.0 0 0 1 1 -1 -1 4
0.1000000000E+01 0.0000000000E+00
-0.8041253604E+01 -0.2524387281E+01
0.1134731500E+02 0.1510723883E+01
-0.1364901543E+02 -0.2546985586E+01
0.1000000000E+01 0.0000000000E+00
-0.8041253604E+01 -0.2524387281E+01
0.1134731500E+02 0.1510723883E+01
0.1364901543E+02 0.2546985586E+01
# reference parameters
0.1000000000E+01 0.0000000000E+00
-0.8041253604E+01 -0.2524387281E+01
0.1134731500E+02 0.1510723883E+01
-0.1364901543E+02 -0.2546985586E+01
0.1000000000E+01 0.0000000000E+00
-0.8041253604E+01 -0.2524387281E+01
0.1134731500E+02 0.1510723883E+01
0.1364901543E+02 0.2546985586E+01
16 -4
1 1 1.0 1 1 1 # 1
1 1 1.0 2 1 1 # 2
1 1 1.0 1 2 1 # 3
1 1 1.0 1 1 2 # 4
1 1 1.0 3 1 1 # 5
1 1 1.0 1 3 1 # 6
1 1 1.0 1 1 3 # 7
1 1 1.0 2 2 1 # 8
1 1 1.0 2 1 2 # 9
1 1 1.0 1 2 2 # 10
1 1 1.0 4 1 1 # 11
1 1 1.0 1 4 1 # 12
1 1 1.0 1 1 4 # 13
2 1 1.0 3 2 1 1.0 1 2 3 # 14
2 1 1.0 3 1 2 1.0 1 3 2 # 15
2 1 1.0 2 1 3 1.0 2 3 1 # 16
0.006 0.04 # EpsNLFit, Gamma
3 1. 28.5 # do all energies # usually 301
4 10 1000. 3.0 # interp type (Spline), OrderX EpsNLFit, WeightsMax for last interpolation
1 1 1.0 1 1 1
1 1 1.0 2 1 1
1 1 1.0 1 2 1
1 1 1.0 1 1 2
1 1 1.0 3 1 1
1 1 1.0 1 3 1
1 1 1.0 1 1 3
1 1 1.0 2 2 1
1 1 1.0 2 1 2
1 1 1.0 1 2 2
7 0.1 # number of rays, cut off for smallest spline sample
1.0 1.0 1.0
1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0
-1.0 1.0 1.0
1.0 -1.0 1.0
1.0 1.0 -1.0
VibAveN