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fix broken ppol module #23

Merged
merged 15 commits into from
Apr 8, 2018
Merged

fix broken ppol module #23

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bee44bb
blas/lapack thread safety for openmp
Apr 4, 2018
94c9a45
remove one orbital lock in rmatrix
Apr 4, 2018
c17a8db
no lock in PrepSlater
Apr 4, 2018
2f5aa03
stay even with upstream
Apr 4, 2018
fff8992
merge PR#11
Apr 4, 2018
3a8e50c
PrepSlater omp schedule change
Apr 5, 2018
bbc74ec
merge PR#14
Apr 5, 2018
90af5a6
openmp lock issue fix for orbitals array
Apr 6, 2018
b70d10f
merge PR#15
Apr 6, 2018
e7e725a
sort db records when converting to ascii format
Apr 8, 2018
cc61320
merge RP #19
Apr 8, 2018
144dc91
combine nthreads and version in the same line in ascii file header
Apr 8, 2018
3cd4bb8
merge PR#21
Apr 8, 2018
d01d982
bypass sorting of db when the block has only 1 record
Apr 8, 2018
785b8ca
fix broken ppol module
Apr 8, 2018
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PrepSlater omp schedule change
  • Loading branch information
M. F. Gu committed Apr 5, 2018
commit 3a8e50c32730e507005fe198528e97e080d54c38
4 changes: 2 additions & 2 deletions faclib/radial.c
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Original file line number Diff line number Diff line change
Expand Up @@ -5434,6 +5434,8 @@ void PrepSlater(int ib0, int iu0, int ib1, int iu1,
orb2 = GetOrbital(p);
GetJLFromKappa(orb2->kappa, &j2, &k2);
if (k0 > slater_cut.kl0 || k2 > slater_cut.kl0) continue;
int skip = SkipMPI();
if (skip) continue;
GetYk(k, _yk, orb0, orb2, i, p, -1);
ilast = potential->maxrp-1;
for (m = 0; m <= ilast; m++) {
Expand All @@ -5452,8 +5454,6 @@ void PrepSlater(int ib0, int iu0, int ib1, int iu1,
IsOdd((k1+k3)/2+k) ||
!Triangle(j0, j2, kk) ||
!Triangle(j1, j3, kk)) continue;
int skip = SkipMPI();
if (skip) continue;
index[0] = i;
index[1] = j;
index[2] = p;
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