Optim LDA+U

Description

Optimization of the DFT+U part of the code.

News snippet

Optimization of the DFT+U part of the code.

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.

Codecov Report

Merging #374 into develop will decrease coverage by 0.03%. The diff coverage is 73.28%.

@@             Coverage Diff             @@
##           develop     #374      +/-   ##
===========================================
- Coverage    70.22%   70.18%   -0.04%     
===========================================
  Files          432      432              
  Lines       114573   115084     +511     
===========================================
+ Hits         80458    80775     +317     
- Misses       34115    34309     +194

Impacted Files	Coverage Δ
src/math/fft_inc.F90	59.43% <ø> (ø)
src/scf/lcao.F90	88.95% <ø> (-0.02%)
src/grid/nl_operator_inc.F90	41.48% <ø> (ø)
src/states/states_io.F90	53.54% <0%> (ø)
src/system/dos.F90	42.41% <0%> (ø)
src/main/casida_inc.F90	86.52% <0%> (ø)
src/td/propagator_rk.F90	64.19% <0%> (ø)
src/utils/conductivity.F90	0% <0%> (ø)
src/basis_set/orbitalset.F90	100% <100%> (ø)
src/hamiltonian/vdw_ts_low.c	22.61% <100%> (ø)
... and 52 more

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added 1 commit

• 9e901dba - The number of call to batch_get_states is reduced by a factor number of orbital sets.

Compare with previous version

changed milestone to %9.0

added Optimization label

unmarked as a Work In Progress

changed the description

added 204 commits

• 9e901dba...2116b3a2 - 203 commits from branch develop
• 03a08cfb - Merge branch 'develop' into lda_u_blas2

Compare with previous version

enabled an automatic merge when the pipeline for 03a08cfb succeeds

merged

mentioned in commit d44b5c0a