Commit 01bf571b authored by timrov's avatar timrov

The TDDFPT module is no longer dependent on PHonon. All the dependencies were moved to LR_Modules.

Further reunification of TDDFPT with the routines in LR_Modules can and should be done.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12183 c92efa57-630b-4861-b058-cf58834340f0
parent f68259ad
......@@ -115,7 +115,7 @@ installed from the core distribution using \texttt{make}:
\item \texttt{NEB}: reaction pathways and energy barriers
\item \texttt{PWCOND}: ballistic conductance
\item \texttt{XSPECTRA}: calculation of X-Ray spectra
\item \texttt{TDDFPT}: Time-dependent DFPT (requires \texttt{PHonon})
\item \texttt{TDDFPT}: Time-dependent DFPT
\end{itemize}
All these packages use routines from the core distribution.
......
......@@ -711,14 +711,14 @@ SUBROUTINE sm1_psiq_nc()
INTEGER, ALLOCATABLE :: igkq_(:)
COMPLEX(DP), ALLOCATABLE :: ps(:,:,:)
!
CALL errore( 'sm1_psiq_nc', 'USPP + noncolin is not implemented', 1 )
!
! Initialize spsi : spsi = psi
!
CALL ZCOPY( lda*npol*m, psi, 1, spsi, 1 )
!
IF ( nkb == 0 .OR. .NOT. okvan ) RETURN
!
CALL errore( 'sm1_psiq_nc', 'USPP + noncolin is not implemented', 1 )
!
ALLOCATE(igkq_(lda))
!
! If this is the first entry, we calculate and save the coefficients B from Eq.(15)
......
......@@ -84,7 +84,7 @@ ph : bindir libfft libla mods libs pw
neb : bindir libfft libla mods libs pw
( cd install ; $(MAKE) -f plugins_makefile $@ || exit 1 )
tddfpt : bindir libfft libla mods libs pw ph
tddfpt : bindir libfft libla mods libs pw
( cd install ; $(MAKE) -f plugins_makefile $@ || exit 1 )
pp : bindir libfft libla mods libs pw
......
......@@ -7,7 +7,7 @@
#RUNNER = openmpi-1.4.3/bin/mpirun -np 8
#PWSCF = "../../../bin/pw.x" -ndiag 4
RUNNER = mpirun -np 8
RUNNER =
PWSCF = "../../../bin/pw.x"
TDDFPT_LANCZOS = "../../../bin/turbo_lanczos.x"
TDDFPT_DAVIDSON = "../../../bin/turbo_davidson.x"
......
......@@ -7,13 +7,11 @@ LIBOBJS = ../../clib/clib.a ../../iotk/src/libiotk.a
# location of needed modules
MODFLAGS= $(MOD_FLAG)../../iotk/src $(MOD_FLAG)../../Modules $(MOD_FLAG)../../FFTXlib $(MOD_FLAG)../../LAXlib \
$(MOD_FLAG) . $(MOD_FLAG)../../PW/src $(MOD_FLAG)../../LR_Modules \
$(MOD_FLAG)../../PHonon/PH
$(MOD_FLAG) . $(MOD_FLAG)../../PW/src $(MOD_FLAG)../../LR_Modules
QEMODS = ../../Modules/libqemod.a ../../FFTXlib/libqefft.a ../../LAXlib/libqela.a
PWOBJS = ../../PW/src/libpw.a
LRMODS = ../../LR_Modules/liblrmod.a
PHOBJS=../../PHonon/PH/libph.a
LROBJS= \
lr_variables.o \
......@@ -59,7 +57,7 @@ lr_us.o\
lr_test_restart.o\
lr_dav_debug.o
TLDEPS=bindir libs pw ph
TLDEPS=bindir libs pw lr-lib
all : tldeps libtddfpt.a turbo_lanczos.x turbo_davidson.x turbo_eels.x
......@@ -67,21 +65,21 @@ libtddfpt.a : $(LROBJS)
$(AR) $(ARFLAGS) $@ $?
$(RANLIB) $@
turbo_lanczos.x : lr_main.o libtddfpt.a $(PHOBJS) $(LRMODS) $(PWOBJS) $(QEMODS) $(LIBOBJS)
turbo_lanczos.x : lr_main.o libtddfpt.a $(LRMODS) $(PWOBJS) $(QEMODS) $(LIBOBJS)
$(LD) $(LDFLAGS) -o $@ \
lr_main.o libtddfpt.a $(PHOBJS) $(LRMODS) $(PWOBJS) $(QEMODS) $(LIBOBJS) $(LIBS)
lr_main.o libtddfpt.a $(LRMODS) $(PWOBJS) $(QEMODS) $(LIBOBJS) $(LIBS)
- ( cd ../../bin ; ln -fs ../TDDFPT/src/$@ . )
- if [ -d ../bin ] ; then ( cd ../bin ; ln -fs ../src/$@ . ); fi
turbo_davidson.x : lr_dav_main.o libtddfpt.a $(PHOBJS) $(LRMODS) $(PWOBJS) $(QEMODS) $(LIBOBJS)
turbo_davidson.x : lr_dav_main.o libtddfpt.a $(LRMODS) $(PWOBJS) $(QEMODS) $(LIBOBJS)
$(LD) $(LDFLAGS) -o $@ \
lr_dav_main.o libtddfpt.a $(PHOBJS) $(LRMODS) $(PWOBJS) $(QEMODS) $(LIBOBJS) $(LIBS)
lr_dav_main.o libtddfpt.a $(LRMODS) $(PWOBJS) $(QEMODS) $(LIBOBJS) $(LIBS)
- ( cd ../../bin ; ln -fs ../TDDFPT/src/$@ . )
- if [ -d ../bin ] ; then ( cd ../bin ; ln -fs ../src/$@ . ); fi
turbo_eels.x : lr_eels_main.o libtddfpt.a $(PHOBJS) $(LRMODS) $(PWOBJS) $(QEMODS) $(LIBOBJS)
turbo_eels.x : lr_eels_main.o libtddfpt.a $(LRMODS) $(PWOBJS) $(QEMODS) $(LIBOBJS)
$(LD) $(LDFLAGS) -o $@ \
lr_eels_main.o libtddfpt.a $(PHOBJS) $(LRMODS) $(PWOBJS) $(QEMODS) $(LIBOBJS) $(LIBS)
lr_eels_main.o libtddfpt.a $(LRMODS) $(PWOBJS) $(QEMODS) $(LIBOBJS) $(LIBS)
- ( cd ../../bin ; ln -fs ../TDDFPT/src/$@ . )
- if [ -d ../bin ] ; then ( cd ../bin ; ln -fs ../src/$@ . ); fi
......
......@@ -15,6 +15,9 @@ SUBROUTINE lr_dvpsi_e(ik,ipol,dvpsi)
! dvpsi is COMPUTED and WRITTEN on file (vkb,evc,igk must be set)
! OBM: ^ This is now handled elesewhere
!
! See J. Tobik and A. Dal Corso, JCP 120, 9934 (2004)
! for the details of the theory implemented in this routine.
!
! Modified by Osman Baris Malcioglu (2009)
! Rebased wrt PHONON routines. S J Binnie (2011)
!
......
......@@ -451,6 +451,8 @@ tddfpt_clean:
if test -d ../TDDFPT; then (cd ../TDDFPT; \
$(MAKE) clean); fi
rm -f ../bin/turbo_lanczos.x
rm -f ../bin/turbo_davidson.x
rm -f ../bin/turbo_eels.x
rm -f ../bin/turbo_spectrum.x
rm -rf ./make-tddfpt
......
Markdown is supported
0% or
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment