Commit 2f3efbd0 authored by Daniel Wortmann's avatar Daniel Wortmann

Adjusted OpenMP

parent 314e972b
MODULE m_vmtxc
CONTAINS
SUBROUTINE vmtxc(&
& DIMENSION,sphhar,atoms,&
& rho,xcpot,input,sym,&
& vr,&
& excr,vxr)
SUBROUTINE vmtxc( DIMENSION,sphhar,atoms, rho,xcpot,input,sym, vr, excr,vxr)
! ********************************************************************
! fit spherical-harmonics expansion of exchange-correlation potential*
! inside muffint-tin spheres and add it to coulomb potential *
......@@ -67,18 +63,15 @@ CONTAINS
!
! generates the lattice harmonics on the angular mesh
!
CALL lhglpts(&
& sphhar,atoms,&
& rx,nsp,&
& sym,&
& ylh)
CALL lhglpts( sphhar,atoms, rx,nsp, sym, ylh)
!
!
! loop over topologically non-equivalent atoms
!
!$OMP PARALLEL DO DEFAULT(SHARED)&
!$OMP& PRIVATE(elh,rr2,r2rho,vlh,jr,js,k,lh,n,nd,i,nat)&
!$OMP& PRIVATE(vx,vxc,pos0,rhoxc,exc)
!$OMP PARALLEL DO DEFAULT(NONE)&
!$OMP SHARED(atoms,input,sphhar,xcpot,rho,ylh,nsp,wt,vr,vxr,excr)&
!$OMP PRIVATE(elh,rr2,r2rho,vlh,jr,js,k,lh,n,nd,i,nat)&
!$OMP PRIVATE(vx,vxc,pos0,rhoxc,exc)
DO n = 1,atoms%ntype
nat=SUM(atoms%neq(:n-1))+1
nd = atoms%ntypsy(nat)
......@@ -95,17 +88,13 @@ CONTAINS
! generate the densities on an angular mesh
!
DO k = 1,nsp
rhoxc(k,js) = rhoxc(k,js) +&
& ylh(k,lh,nd)*r2rho
rhoxc(k,js) = rhoxc(k,js) + ylh(k,lh,nd)*r2rho
ENDDO
ENDDO
ENDDO
! calculate the ex.-cor. potential
!
CALL vxcall&
& (6,xcpot%icorr,input%krla,input%jspins,&
& nsp,nsp,rhoxc,&
& vx,vxc)
CALL vxcall (6,xcpot%icorr,input%krla,input%jspins, nsp,nsp,rhoxc, vx,vxc)
! ----> now determine the corresponding potential number
DO js = 1,input%jspins
!
......@@ -142,10 +131,7 @@ CONTAINS
!
! calculate the ex.-cor energy density
!
CALL excall&
& (6,xcpot%icorr,input%krla,input%jspins,&
& nsp,nsp,rhoxc,&
& exc)
CALL excall(6,xcpot%icorr,input%krla,input%jspins, nsp,nsp,rhoxc, exc)
END IF
! ----> now determine the corresponding energy density number
!
......
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