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load_cc subroutine is buggy for non cubic cells #182

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sangallidavide opened this issue Feb 5, 2025 · 0 comments
Open

load_cc subroutine is buggy for non cubic cells #182

sangallidavide opened this issue Feb 5, 2025 · 0 comments

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@sangallidavide
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The load_cc variable was coded assuming cubic cells.

It's extension to the non cubic case is already available, but was not merged into the master.

This is the source of the failure of the test CH4/Distorted_A_fcc/04_TDDFT for which the references were created with the corrected algorithm
sangallidavide added a commit that referenced this issue Feb 5, 2025
@sangallidavide
Version 5.3.0, Revision 23923, Hash 8be3846
ba97865 
MODIFIED *  configure include/version/version.m4 dipoles/DIPOLE_x_real_space.F hamiltonian/Pseudo_KB_FFT.F wf_and_fft/load_cc.F ypp/bits/WF_map_perturbative_SOC.F

Bugs:
- Addressing issue #182

Patch sent by:  Davide Sangalli <[email protected]>
@sangallidavide sangallidavide mentioned this issue Feb 5, 2025
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