From 885e3f2d801af121c610e78d37115dd0e9cd4346 Mon Sep 17 00:00:00 2001 From: Daniel Wortmann Date: Mon, 23 Apr 2018 10:54:09 +0200 Subject: [PATCH] Bugfixes, passes tests on workstation. --- init/initParallelProcesses.F90 | 4 +--- vgen/vgen_finalize.F90 | 2 +- vgen/vgen_xcpot.F90 | 2 +- 3 files changed, 3 insertions(+), 5 deletions(-) diff --git a/init/initParallelProcesses.F90 b/init/initParallelProcesses.F90 index a7ed3426..56b081b5 100644 --- a/init/initParallelProcesses.F90 +++ b/init/initParallelProcesses.F90 @@ -113,8 +113,7 @@ SUBROUTINE initParallelProcesses(atoms,vacuum,input,stars,sliceplot,banddos,& ALLOCATE(atoms%numStatesProvided(atoms%ntype)) ALLOCATE(atoms%rmsh(atoms%jmtd,atoms%ntype)) ALLOCATE(atoms%volmts(atoms%ntype)) - ALLOCATE(atoms%vr0(atoms%ntype)) ! This should actually not be in the atoms type! - + ALLOCATE(atoms%ncv(atoms%ntype)) ALLOCATE(atoms%ngopr(atoms%nat)) ALLOCATE(atoms%lapw_l(atoms%ntype)) @@ -199,7 +198,6 @@ SUBROUTINE initParallelProcesses(atoms,vacuum,input,stars,sliceplot,banddos,& atoms%icorr = -99 oneD%odd%nq2 = oneD%odd%n2d - atoms%vr0(:) = 0.0 results%force(:,:,:) = 0.0 stars%sk2(:) = 0.0 stars%phi2(:) = 0.0 diff --git a/vgen/vgen_finalize.F90 b/vgen/vgen_finalize.F90 index 8a12a9d5..d96da0a1 100644 --- a/vgen/vgen_finalize.F90 +++ b/vgen/vgen_finalize.F90 @@ -35,7 +35,7 @@ CONTAINS !Copy pw_w into pw if present and rescale with number of stars - IF (ALLOCATED(vtot%pw_w)) THEN + IF (.NOT.noco%l_noco.AND.ALLOCATED(vtot%pw_w)) THEN DO js=1,SIZE(vtot%pw_w,2) DO i=1,stars%ng3 vTot%pw(i,js)=vtot%pw_w(i,js)/stars%nstr(i) diff --git a/vgen/vgen_xcpot.F90 b/vgen/vgen_xcpot.F90 index d2b90526..cb5194eb 100644 --- a/vgen/vgen_xcpot.F90 +++ b/vgen/vgen_xcpot.F90 @@ -138,7 +138,7 @@ CONTAINS ELSE ! GGA - CALL visxcg(ifftd,stars,sym,ifftxc3d,cell,workDen,xcpot,input,& + CALL visxcg(ifftd,stars,sym,ifftxc3d,cell,den,xcpot,input,& obsolete,noco,vTot,vx,exc) END IF -- GitLab