Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

Combined reqeust for #105, #106 and #107 #108

Merged
merged 35 commits into from
Mar 30, 2017
Merged

Combined reqeust for #105, #106 and #107 #108

merged 35 commits into from
Mar 30, 2017

Conversation

ponweist
Copy link

@ponweist ponweist commented Mar 10, 2017 •
edited
Loading

In case you plan to accept all three pull requests #105, #106 and #107, I've created this single combined request for convenience (I noticed that accepting them one after the other will result in minor merge conflicts).

Thomas Ponweiser added 30 commits February 24, 2017 21:40
Added
b9cf970 
 * utility_zgemm_new: safer and more general replacement for utility_zgemm
 * utility_zgemmm: helper method for matrix-matrix-matrix products using blas
 * utility_rotate_new: replacement for utility_rotate using blas
joined wham_get_JJp_list and wham_get_JJm_list
ff8a185
fixed line endings in berry.F90
a2a8a34
improved trace formula evaluation, see ponweist/Wannier90-PRACE#1
569dd8a
extracted runtime critical loop in get_AA_R to new subroutine; see po…
57098a8 
…nweist/Wannier90-PRACE#2
minor simplification for get_aa_r; see ponweist/Wannier90-PRACE#2
0c82dc3
using blas for get_gauge_overlap_matrix; see ponweist/Wannier90-PRACE#2
21f4b56
berry_get_imfgh_klist: renamed loop variable if to ife (don't lik…
94a0213 
…e keywords as variable names)
removed berry_get_imf_k_list and made it a special case of `berry_g…
791c164 
…et_imfgh_klist`, see also ponweist/Wannier90-PRACE#1.
improved trace formula evaluation; tbd: BLAS for matrix products; see p…
c4949d8 
…onweist/Wannier90-PRACE#1
utility_zgemm_new: order of parameters is now the same as in fortran9…
62f26b4 
…5 blas interface (gemm)
berry_get_imfgh_klist: using blas, see ponweist/Wannier90-PRACE#1.
4b36a27
smarter matrix multiplications for get_imfgh_k_list; see ponweist/Wan…
cf8f43a 
…nier90-PRACE#1, ponweist/Wannier90-PRACE#4
utility_rotate_new: fixed order of parameters to utility_zgemm_new; f…
c9c39e4 
…ixes #2
improvement for get_CC_R, see ponweist/Wannier90-PRACE#3
c24538a
removed superfluous call to berry_get_imf_klist when plotting curv an…
bed423b 
…d morb; see ponweist/Wannier90-PRACE#4
minor cleanup for kpath
c73387d
improved get_BB_R / get_gauge_overlap_matrix; see ponweist/Wannier90-…
a24da6b 
…PRACE#3
improvement for get_SS_R; see ponweist/Wannier90-PRACE#7
10c462d
using blas for utility_rotate_diag; see ponweist/Wannier90-PRACE#10
e086573
removed superfluous call to get_imfgh_k_list for kslice; see ponweist…
87d7be4 
…/Wannier90-PRACE#11
minor cleanup for kpath; refs ponweist/Wannier90-PRACE#5
161ae53
refactoring; moved kpath point generation to new subroutine; see ponw…
4525555 
…eist/Wannier90-PRACE#5
parallelized kpath; see ponweist/Wannier90-PRACE#5
8e94917
minor cleanup for kslice; see ponweist/Wannier90-PRACE#8
ed0e97e
brodkast kslice_fermi_lines_colour; see ponweist/Wannier90-PRACE#9 and …
5d8fc00 
…ponweist/Wannier90-PRACE#8.
kslice: moved info output to subroutine
d32bf2b
separated output from calculation loop, see ponweist/Wannier90-PRACE#8
1ded81f
parallelized kslice; see ponweist/PRACE-Wannier90#8
27b02b8
debugging code removal and cleanup; see ponweist/Wannier90-PRACE#8
651593e
@mostofi mostofi mentioned this pull request Mar 27, 2017
Closed
@hjunlee
Copy link
Contributor

hjunlee commented Mar 30, 2017

There seems to be a bug in the subroutine get_gauge_overlap_matrix in get_oper.F90.
Since the first dimension of eigval is num_bands,
in the argument of call utility_zgemmm
eigval(:,ik_a) should be eigval(wm_a:wm_a+ns_a-1,ik_a).

H. Lee

@jryates jryates changed the base branch from develop to 108_POSTW90OPT_FIX March 30, 2017 22:26
@jryates jryates merged commit 63a2a33 into wannier-developers:108_POSTW90OPT_FIX Mar 30, 2017
This was referenced Mar 31, 2017
Closed
Closed
Closed
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Reviewers
No reviews
Assignees
No one assigned
Labels
None yet
Projects
None yet
Milestone
No milestone
Development

Successfully merging this pull request may close these issues.
3 participants
@ponweist @hjunlee @jryates