Update of active space module#4357
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juerghutter merged 43 commits intocp2k:masterfrom Aug 12, 2025
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This enables the specification of custom cell angles used during the ERI GPW calculation within the active space module. A key use-case for this is to specify a cubic super cell to be used with the Martyna-Tuckerman Poisson solver even though (for example) a non-cubic cell is used during the outer SCF calculation.
1. Small fixes to compile after a messy rebase 2. Remove option to choose poisson solver (therefore no more MT solver available) 3. Remove option to enlarge cell for computing GPW-ERI
… infrastructure for LR_TRUNC potential
fstein93
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Aug 11, 2025
…r new module/file for CMake
mtaillefumier
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Aug 12, 2025
Co-authored-by: Max Rossmannek <oss@zurich.ibm.com>
BelizSertcan
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Co-authored-by: Max Rossmannek <oss@zurich.ibm.com>
BelizSertcan
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Co-authored-by: Max Rossmannek <oss@zurich.ibm.com>
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Major update of the active space module.
Added a new longrange truncated potential for the ERI (with test).
Several changes in the input keywords, removed a lot of obsolete code.