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Pull Request Overview
Print static polarizability values in the ASCII system properties output, passing the computed alpha array through all relevant routines.
- Added
alphaargument and column toascii_system_properties - Marked
qascontiguousinget_properties - Updated driver call to include the new
alphaargument
Reviewed Changes
Copilot reviewed 3 out of 3 changed files in this pull request and generated 2 comments.
| File | Description |
|---|---|
| src/dftd4/output.f90 | Extended ascii_system_properties signature and output to include alpha |
| src/dftd4/disp.f90 | Added contiguous attribute to the q array in get_properties |
| app/driver.f90 | Updated ascii_system_properties calls to pass alpha |
Comments suppressed due to low confidence (1)
src/dftd4/output.f90:151
- [nitpick] The header label
alpha(0)may be misleading if this represents α(iω) at ω=1e-6; consider renaming it toalpha_staticoralpha(1e-6)for clarity.
& "C8(AA)", "alpha(0)"
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Print static polarizability in properties. Before, it was calculated but not passed to the
ascii_system_propertiesprocedure. To be exact, the static polarizability is the imaginary frequency polarizabilityalpha(iw)at w=1e-6.