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forgotten to remove refernce to build_beta_derivative

kloeffeltpushed 1 commit to merge • 878f0a5…5a936af • 
on Oct 16, 2023

unify buld_beta and move OpenMP parallel region again inside build_beta

kloeffeltpushed 1 commit to merge • 5363501…878f0a5 • 
on Oct 9, 2023

Fix in distribution entity

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kloeffeltforce pushed to merge • 8580afb…5363501 • 
on Oct 7, 2023

unify buld_beta and move OpenMP parallel region again inside build_beta

kloeffeltpushed 1 commit to merge • 5363501…8580afb • 
on Oct 7, 2023

Fix in distribution entity

kloeffeltpushed 1 commit to merge • 71543ff…5363501 • 
on Oct 7, 2023

missing piece of SINR

kloeffeltpushed 1 commit to merge • 5a71326…71543ff • 
on Oct 7, 2023

unify buld_beta and move OpenMP parallel region again inside build_beta

kloeffeltcreated towards_openmp_offload • 5593479 • 
on Oct 4, 2023

even though I don't like this, a single merge commit to include missing

kloeffeltpushed 1 commit to merge • 6d2b358…5a71326 • 
on Sep 16, 2023

newd: methread should always be 1, just to be save and verbose...

kloeffeltpushed 1 commit to merge • ab20266…6d2b358 • 
on Sep 1, 2023

missing deallocate return status

kloeffeltpushed 1 commit to merge • 4b57cec…ab20266 • 
on Sep 1, 2023

Introduce a wrapper file for all relevant BLAS calls.

kloeffeltcreated merge • 4b57cec • 
on Aug 27, 2023

remove unused wannc%wei

kloeffeltpushed 1 commit to beta-USPP-HFX-DIPOLE • 7d3eaa3…7e88ef6 • 
on Aug 27, 2023

newd: private scalars instead of private arrays for partial summation

kloeffeltpushed 1 commit to main • 09e247a…065ff29 • 
on Aug 25, 2023

if(present(i).and.i.eq.1) might be evaluated at the same time causing…

kloeffeltpushed 1 commit to main • fba2abe…09e247a • 
on Aug 24, 2023

introduce very very verbose force, position and velocity debugging vi…

Force push
kloeffeltforce pushed to main • 58bc4a0…fba2abe • 
on Aug 24, 2023

introduce very very verbose force, position and velocity debugging vi…

kloeffeltpushed 1 commit to main • c49ccb5…58bc4a0 • 
on Aug 23, 2023

Fix ierr not initialized properly

kloeffeltpushed 1 commit to main • 375cf96…c49ccb5 • 
on Aug 23, 2023

Introduce a wrapper file for all relevant BLAS calls.

kloeffeltcreated OpenMP-Offload • 446649b • 
on Aug 22, 2023

fix for new threading inside newd and rhov

Force push
kloeffeltforce pushed to beta-USPP-HFX-DIPOLE • b04eca8…7d3eaa3 • 
on Aug 18, 2023

mkl_set_num_threads_local should be set to 0 to clear the previous se…

kloeffeltpushed 2 commits to main • e103c8f…375cf96 • 
on Aug 18, 2023

A few smal fixes:

kloeffeltpushed 1 commit to main • a0f280f…e103c8f • 
on Apr 28, 2023

rhov and newd augmented for HFX, dipole and MLWF calculations

kloeffeltcreated beta-USPP-HFX-DIPOLE • b04eca8 • 
on Apr 27, 2023

Adding Regtest results up to commit e4567e2

kloeffeltpushed 3 commits to main • 7fc30a0…a0f280f • 
on Apr 17, 2023

serveral fixes:

kloeffeltpushed 53 commits to main • 24cd344…7fc30a0 • 
on Mar 14, 2023