diff --git a/README.md b/README.md index 99e514858..8d9ef12d2 100644 --- a/README.md +++ b/README.md @@ -121,7 +121,7 @@ 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)) diff --git a/src/esp.f b/src/esp.f index f18a4b67f..8caf7045f 100644 --- a/src/esp.f +++ b/src/esp.f @@ -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