Change LCAO default to lcao_states

Description

Change the default to lcao_states, as lcao_full is not working properly. The code indeed uses the solution of a generalized eigenvalue problem into a normal eigenvalue problem. This results in lcao_full producing eigenvalues which are usually worth than the one of lcao_states option, which is well defined.

Doing an orthonormalization of the states before solving the generalized eigenvalue problem would probably solve the solution but will be implemented in a different merge request.

News snippet

Change the default to lcao_states, as lcao_full is not working properly. The code indeed uses the solution of a generalized eigenvalue problem into a normal eigenvalue problem.

Checklist

• I have checked that my code follows the Octopus coding standards
• I have added tests for all the new features added in this request.

changed milestone to %10.0

added Core label

changed title from Change the default to lcao_states, as lcao_full is not working properly. The... to LCAO default

changed the description

Codecov Report

Merging #909 into develop will decrease coverage by 0.03%. The diff coverage is 100.00%.

@@             Coverage Diff             @@
##           develop     #909      +/-   ##
===========================================
- Coverage    70.77%   70.74%   -0.04%     
===========================================
  Files          501      501              
  Lines        96533    96529       -4     
===========================================
- Hits         68320    68285      -35     
- Misses       28213    28244      +31     

Impacted Files	Coverage Δ
src/scf/lcao.F90	88.88% <100.00%> (ø)
src/scf/lcao_inc.F90	89.06% <0.00%> (-4.89%)
src/td/td.F90	74.51% <0.00%> (-1.16%)
src/grid/mesh_partition.F90	82.72% <0.00%> (-0.49%)
src/basic/multicomm.F90	86.59% <0.00%> (-0.26%)
src/grid/io_function_inc.F90	61.43% <0.00%> (-0.13%)
src/states/states_elec_calc_inc.F90	76.22% <0.00%> (+0.16%)
src/system/subspace.F90	63.63% <0.00%> (+5.30%)

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added 1 commit

• 54097238 - Adding the LCAOStart option to tests to preserve the behavior after the default change.

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added 1 commit

• 9173bfa5 - Adding the LCAOStart option to tests to preserve the behavior after the default change.

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assigned to @micael.oliveira

I think it's probably best to also remove the explicit selection of lcao_states in the testsuite input files.

changed title from LCAO default to Change LCAO default to lcao_states

Good point. I will do it.

@micael.oliveira I now have updated the test files to remove 'lcao_states'.

added 1 commit

• 4c63fbba - Remove the LCAOStart=lcao_states option from input files as this is now the default.

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resolved all threads

approved this merge request

enabled an automatic merge when the pipeline for 4c63fbba succeeds

mentioned in commit 6522ba4b

merged

changed the description

added in Changelog label