abinit

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Matteo Giantomassi ed05ddd3f7 Add ref files		2025-03-12 18:39:36 +01:00
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Input	Suppress all exclude_builders, for checking purposes.	2025-02-24 20:51:26 +01:00
Refs	Act as in `d1c4956f70` Mon Feb 17 11:50:32 2025 : Update copyright from 2024 to 2025	2025-02-19 21:55:04 +01:00
README	init abinit 8.1.2	2016-07-02 07:56:36 +02:00
__init__.py	Add ref files	2025-03-12 18:39:36 +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: