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Description
Playing with OH radical, the following settings provided issue when loading ef quantities triggered by gd-tdpes.dat lacking one frame compared to the other EF quantities.
Input triggering issue:
&general
dynamics = 'rt'
nstep = 586
dt = 0.5
dtwrite = 2.0
xngrid = 1024
xmin = 0.5
xmax = 8.0
mass_x = 1728.256714
nstates = 3
print_wf = .true.
rank = 1
/
&init_wf
weights = 0.661273011, 0.115320871, 0.223406118
gen_init_wf = .false.
/
&rt
analytic = .false.
exact_factor = .true.
ef_gauge = 'A0'
ef_zero = 5d-6
/
Input NOT triggering:
The difference is only the nstep keyword
&general
dynamics = 'rt'
nstep = 588
dt = 0.5
dtwrite = 2.0
xngrid = 1024
xmin = 0.5
xmax = 8.0
mass_x = 1728.256714
nstates = 3
print_wf = .true.
rank = 1
/
&init_wf
weights = 0.661273011, 0.115320871, 0.223406118
gen_init_wf = .false.
/
&rt
analytic = .false.
exact_factor = .true.
ef_gauge = 'A0'
ef_zero = 5d-6
/