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abinit/tests/bigdft
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trunk d1c4956f70 Update copyright from 2024 to 2025 2025-02-17 11:50:32 +01:00
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Input Test set the tolerances to zero for 8 tests within bigdft and psml 2024-11-09 16:52:28 +01:00
Refs Update copyright from 2024 to 2025 2025-02-17 11:50:32 +01:00
README init abinit 8.1.2 2016-07-02 07:56:36 +02:00
__init__.py Rename Psps_for_tests to Pspdir in all *.py and *.cmake files. 2024-11-20 18:10:32 +01:00

README 

This directory, bigdft, contains tests which exercise parts 
of the ABINIT package, especially those features acquired
during the inclusion of the BigDFT library (wavelet based computations).

Please, see the README file in the tests directory (above this one) to get help.


Tests 1,2,3 is related to the basic ground state computation with H atoms.
Tests 4,5 is related to the basic ground state computation with several atoms.
Tests 8 is related to the basic ground state computation with ETSF restart from datasets.
Test  9 is supposed to test the tail correction.
Test 10 is supposed to test the reformating of wavefunction and rho reallocation.

Tests 2x are dealing with the Poisson solver.

Tests 3x are dealing with PAW and wavelets: