Commit f7267275 authored by Robin Hilgers's avatar Robin Hilgers

Merge branch 'develop' of https://iffgit.fz-juelich.de/fleur/fleur into develop

parents db529bb9 662ed765
......@@ -2,9 +2,22 @@ if module list 2>&1 | grep -q mpt
then
export FC=mpif90
export CC=mpicc
export CXX=mpicxx
#FLEUR_LIBRARIES="-lxml2;-lmkl_scalapack_lp64;-lmkl_blacs_sgimpt_lp64"
FLEUR_LIBRARIES="-lxml2"
elif module list 2>&1 | grep -q openmpi
then
export FC=mpif90
export CC=mpicc
FLEUR_LIBRARIES="-lxml2;-lmkl_scalapack_lp64;-lmkl_blacs_openmpi_lp64"
else
#export FC=mpif90
#export CC=mpicc
export FC=mpiifort
export CC=mpiicc
FLEUR_LIBRARIES="-lxml2;-lmkl_scalapack_lp64;-lmkl_blacs_intelmpi_lp64"
fi
FLEUR_LIBRARIES="-lxml2;-lmkl_scalapack_lp64;-lmkl_blacs_sgimpt_lp64"
echo "Wannier is switched off-manually"
CLI_USE_WANNIER=FALSE
echo "ChASE is switched off-manually"
......
......@@ -424,7 +424,7 @@ CONTAINS
IF(this%n.GT.0) THEN
IF(this%elup.GT.1.0) CALL juDFT_warn("Cutoff for the Greens function calculation should never be higher"//&
"than 1htr above efermi",calledby="read_xml_gfinp")
IF(this%elup.LT.this%ellow) CALL juDFT_error("Not a valid energy grid elup<ellow",calledby="read_xml_gfinp")
IF(this%elup.LE.this%ellow) CALL juDFT_error("Not a valid energy grid elup<ellow",calledby="read_xml_gfinp")
IF(ANY(this%elem(:this%n)%l.LT.2)) CALL juDFT_warn("Green's function for s and p orbitals not tested",&
calledby="read_xml_gfinp")
IF(ANY(this%elem(:this%n)%l.GT.3)) CALL juDFT_error("Green's function only implemented for l<=3",&
......
......@@ -80,7 +80,7 @@ MODULE m_greensfBZint
IF(natom.NE.natomp) THEN
phase = exp(ImagUnit*dot_product(kpts%bk(:,ikpt),gfinp%elem(i_gf)%atomDiff))
ELSE
phase = 1.0
phase = cmplx_1
ENDIF
!l-offdiagonal phase
......
......@@ -148,7 +148,7 @@ MODULE m_greensfTorgue
torgue = REAL(torgue_cmplx)
CALL timestop("Green's Function Torgue: Integration")
WRITE(oUnit,'(A,I4,A,3f14.8,A)') ' atom: ', atomType, ' torgue: ', torgue * hartree_to_ev_const, ' meV'
WRITE(oUnit,'(A,I4,A,3f14.8,A)') ' atom: ', atomType, ' torgue: ', torgue * hartree_to_ev_const * 1000, ' meV'
attributes = ''
WRITE(attributes(1),'(i0)') atomType
......
......@@ -9,7 +9,7 @@
<coreElectrons ctail="F" frcor="F" kcrel="0" coretail_lmax="0"/>
<magnetism jspins="1" l_noco="F" swsp="F" lflip="F"/>
<soc theta=".00000000" phi=".00000000" l_soc="T" spav="F"/>
<nocoParams l_ss="F" l_mperp="F" l_mtNocoPot="F" l_alignMT="F" l_constr="F" l_sourceFree="F" l_scaleMag="F" mag_scale="1.00000000" mix_b=".00000000">
<nocoParams l_ss="F" l_mperp="F" l_mtNocoPot="F" l_constr="F" l_sourceFree="F" l_scaleMag="F" mag_scale="1.00000000" mix_b=".00000000">
<qss>.0000000000 .0000000000 .0000000000</qss>
</nocoParams>
<expertModes gw="0" secvar="F"/>
......
......@@ -9,7 +9,7 @@
<coreElectrons ctail="F" frcor="F" kcrel="0" coretail_lmax="0"/>
<magnetism jspins="2" l_noco="F" swsp="T" lflip="F"/>
<soc theta=".00000000" phi=".00000000" l_soc="T" spav="F"/>
<nocoParams l_ss="F" l_mperp="F" l_mtNocoPot="F" l_alignMT="F" l_constr="F" l_sourceFree="F" l_scaleMag="F" mag_scale="1.00000000" mix_b=".00000000">
<nocoParams l_ss="F" l_mperp="F" l_mtNocoPot="F" l_constr="F" l_sourceFree="F" l_scaleMag="F" mag_scale="1.00000000" mix_b=".00000000">
<qss>.0000000000 .0000000000 .0000000000</qss>
</nocoParams>
<expertModes gw="0" secvar="F"/>
......
......@@ -9,7 +9,7 @@
<coreElectrons ctail="F" frcor="F" kcrel="0" coretail_lmax="0"/>
<magnetism jspins="2" l_noco="T" swsp="F" lflip="F"/>
<soc theta=".00000000" phi=".00000000" l_soc="T" spav="F"/>
<nocoParams l_ss="F" l_mperp="F" l_mtNocoPot="F" l_alignMT="F" l_constr="F" l_sourceFree="F" l_scaleMag="F" mag_scale="1.00000000" mix_b=".00000000">
<nocoParams l_ss="F" l_mperp="F" l_mtNocoPot="F" l_constr="F" l_sourceFree="F" l_scaleMag="F" mag_scale="1.00000000" mix_b=".00000000">
<qss>.0000000000 .0000000000 .0000000000</qss>
</nocoParams>
<expertModes gw="0" secvar="F"/>
......
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