Commit 8ad5c13b authored by ua741532's avatar ua741532

Bug fix in vgen/vmtxcg.F90

parent 19a16eb9
......@@ -145,11 +145,7 @@ CONTAINS
n_stride=1
#endif
ALLOCATE ( ch(dimension%nspd,dimension%jspd),chdr(dimension%nspd,dimension%jspd),chdt(dimension%nspd,dimension%jspd),&
& chdf(dimension%nspd,dimension%jspd),chdrr(dimension%nspd,dimension%jspd),chdtt(dimension%nspd,dimension%jspd),&
& chdff(dimension%nspd,dimension%jspd),chdtf(dimension%nspd,dimension%jspd),chdrt(dimension%nspd,dimension%jspd),&
& chdrf(dimension%nspd,dimension%jspd),chlh(atoms%jmtd,0:sphhar%nlhd,dimension%jspd),&
ALLOCATE ( chlh(atoms%jmtd,0:sphhar%nlhd,dimension%jspd),&
& chlhdr(atoms%jmtd,0:sphhar%nlhd,dimension%jspd),chlhdrr(atoms%jmtd,0:sphhar%nlhd,dimension%jspd))
DO 200 n = n_start,atoms%ntype,n_stride
......@@ -187,7 +183,7 @@ CONTAINS
!
!--> loop over radial mesh
!
!$OMP PARALLEL DO DEFAULT(none) &
!$OMP PARALLEL DEFAULT(none) &
#ifdef CPP_MPI
!$OMP& SHARED(vr_local,vxr_local,excr_local,ichsmrg_local,rhmn_local, rhmn_reduced) &
#endif
......@@ -202,6 +198,11 @@ CONTAINS
!$OMP& PRIVATE(vx,vxc,exc) &
!$OMP& PRIVATE(agr,agru,agrd,g2r,g2ru,g2rd,gggr,gggru,gggrd,grgru,grgrd,gzgr) &
!$OMP& PRIVATE(ch,chdr,chdt,chdf,chdrr,chdtt,chdff,chdtf,chdrt,chdrf)
ALLOCATE ( ch(dimension%nspd,dimension%jspd),chdr(dimension%nspd,dimension%jspd),chdt(dimension%nspd,dimension%jspd),&
& chdf(dimension%nspd,dimension%jspd),chdrr(dimension%nspd,dimension%jspd),chdtt(dimension%nspd,dimension%jspd),&
& chdff(dimension%nspd,dimension%jspd),chdtf(dimension%nspd,dimension%jspd),chdrt(dimension%nspd,dimension%jspd),&
& chdrf(dimension%nspd,dimension%jspd))
!$OMP DO
DO 190 jr = 1,atoms%jri(n)
!
! following are at points on jr-th sphere.
......@@ -415,7 +416,9 @@ CONTAINS
ENDDO
190 ENDDO
!$OMP END PARALLEL DO
!$OMP END DO
DEALLOCATE (ch,chdr,chdt,chdf,chdrr,chdtt,chdff,chdtf,chdrt,chdrf)
!$OMP END PARALLEL
! WRITE(6,'(/'' n='',i3/'' 9999vr''/(10d15.7))') n,
! & (((vr(jr,lh,n,js),jr=1,jri(n),100),lh=0,ntypsy(nat)),js=1,jspins)
......@@ -423,7 +426,6 @@ CONTAINS
! & ((excr(jr,lh,n),jr=1,jri(n),100),lh=0,ntypsy(nat))
200 ENDDO
DEALLOCATE (ch,chdr,chdt,chdf,chdrr,chdtt,chdff,chdtf,chdrt,chdrf)
DEALLOCATE (chlh,chlhdr,chlhdrr)
#ifdef CPP_MPI
......
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