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Fix ESP SegFaults with GCC (#728)
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* Computing of ESP on a given point for time estimation had incorrect index of array
* j must be private
* Change account of I. Gerasimov

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Signed-off-by: Igor S. Gerasimov <i.s.ger@ya.ru>
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foxtran authored Jul 23, 2024
1 parent edcfbbe commit 5071a88
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2 changes: 1 addition & 1 deletion README.md
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Expand Up @@ -125,7 +125,7 @@ features reality:
- S. Dohm ([@thch-dohm](https://github.com/thch-dohm))
- S. Ehlert ([@awvwgk](https://github.com/awvwgk))
- S. Ehrlich
- I. Gerasimov ([@FulgurIgor](https://github.com/fulgurigor))
- I. Gerasimov ([@foxtran](https://github.com/foxtran))
- [S. Grimme](https://www.chemie.uni-bonn.de/pctc/mulliken-center/grimme/) ([@stefangrimme](https://github.com/stefangrimme))
- C. Hölzer ([@hoelzerC](https://github.com/hoelzerc))
- A. Katbashev ([@Albkat](https://github.com/albkat))
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4 changes: 2 additions & 2 deletions src/esp.f
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Expand Up @@ -124,12 +124,12 @@ subroutine espplot(n,nmo,nbf,at,xyz,z,occ,C,basis)
call timing(t0,w0)
point=0
call espints(n,nbf,xyz,intcut,point,pthr,P,
& mprim,npp,nnn,indp,efact,gama,ee,dd,espe(i),basis)
& mprim,npp,nnn,indp,efact,gama,ee,dd,espe(1),basis)
call timing(t1,w1)
write(*,'('' estimated wall time (s) '',f6.1)') np*(w1-w0)/nproc
write(*,*)'computing ESP ...'

!$OMP PARALLEL PRIVATE(i,rx,ry,rz,r,point)
!$OMP PARALLEL PRIVATE(i,j,rx,ry,rz,r,point)
!$OMP& SHARED(espe,pa,basis)
!$OMP& DEFAULT(SHARED)
!$OMP DO
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