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Output end point information #46

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fsmoncadaa opened this issue Dec 4, 2023 · 1 comment · Fixed by #102
Closed

Output end point information #46

fsmoncadaa opened this issue Dec 4, 2023 · 1 comment · Fixed by #102
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enhancement New feature or request

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@fsmoncadaa
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2D densityPlots and orbitalPlots receive the end points information as
point1=0.0 0.0 -3.0 point2=0.0 0.0 3.0
It may be more intuitive to add something like
axis="z" initial=-3.0 end=3.0

and for the 3D plots
go from
point1=-3.0 0.0 -3.0 point2=-3.0 0.0 3.0 point2=3.0 0.0 -3.0
to
plane="xz" initial1=-3.0 end1=3.0 initial2=-3.0 end2=3.0

@fsmoncadaa fsmoncadaa self-assigned this Dec 4, 2023
@fsmoncadaa fsmoncadaa added the enhancement New feature or request label Dec 4, 2023
@fsmoncadaa
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Also check this module parallelization - this is relevant for the large supersystem basis sets of NOCI calculations

fsmoncadaa added a commit that referenced this issue Nov 24, 2024
…to define more easily the plot coordinates. See the tests files for examples (axis,plane,limit,pointsPerDim,scanStep,offset)

Fixed "easy" issues related to the outputs #65, #46, #29. Also added a warning to fix #35 and a test of the reordering of the G functions for molden
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