Commit 6d1dc06e authored by Daniel Wortmann's avatar Daniel Wortmann

Merge branch 'develop' of fleur-git:fleur into develop

parents d873f49c ad85406f
......@@ -28,6 +28,7 @@ CONTAINS
USE m_alineso
USE m_pot_io
USE m_types
USE m_mpi_bc_pot
IMPLICIT NONE
TYPE(t_mpi),INTENT(IN) :: mpi
......@@ -89,8 +90,13 @@ CONTAINS
ALLOCATE ( vz(vacuum%nmzd,2,DIMENSION%jspd),vr(atoms%jmtd,0:sphhar%nlhd,atoms%ntype,DIMENSION%jspd),&
vzxy(vacuum%nmzxyd,oneD%odi%n2d-1,2,DIMENSION%jspd),vpw(stars%ng3,DIMENSION%jspd) )
CALL readPotential(stars,vacuum,atoms,sphhar,input,sym,POT_ARCHIVE_TYPE_TOT_const,&
iter,vr,vpw,vz,vzxy)
IF (mpi%irank.EQ.0) THEN
CALL readPotential(stars,vacuum,atoms,sphhar,input,sym,POT_ARCHIVE_TYPE_TOT_const,&
iter,vr,vpw,vz,vzxy)
END IF
#ifdef CPP_MPI
CALL mpi_bc_pot(mpi,stars,sphhar,atoms,input,vacuum,iter,vr,vpw,vz,vzxy)
#endif
DEALLOCATE ( vz,vzxy,vpw )
......
......@@ -1209,7 +1209,7 @@ SUBROUTINE r_inpXML(&
END IF
END IF
WRITE(*,*) 'Note: hybrid functionals input has to be realized at some point!'
! WRITE(*,*) 'Note: hybrid functionals input has to be realized at some point!'
IF (namex.EQ.'vhse') THEN
! overwrite if sane input
IF (aMix > 0 .and. aMix <= 1) THEN
......@@ -1266,7 +1266,7 @@ SUBROUTINE r_inpXML(&
lmaxAPW = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/atomicCutoffs/@lmaxAPW'))
END IF
WRITE(*,*) 'APW+lo cutoffs ignored for the moment'
! WRITE(*,*) 'APW+lo cutoffs ignored for the moment'
numberNodes = xmlGetNumberOfNodes(TRIM(ADJUSTL(xPathA))//'/ldaU')
ldau_l = -1
......
......@@ -526,7 +526,7 @@
INQUIRE(file='mcd_inp',exist=banddos%l_mcd)
!check for broken feature
IF (mpi%n_size>1.and.atoms%nlod>0.and.noco%l_noco) call judft_warn("Eigenvector parallelization is broken for noco&LOs")
IF ((mpi%n_size>1).and.(ANY(atoms%nlo(:)>0)).and.(noco%l_noco)) call judft_warn("Eigenvector parallelization is broken for noco&LOs")
END SUBROUTINE fleur_init
END MODULE
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