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quantum-espresso/PWCOND/Makefile

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More initialization cleanup: clock and stack initialization moved into environment_start; a few useless wrappers removed git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6115 c92efa57-630b-4861-b058-cf58834340f0
2009-11-08 18:11:24 +08:00
# Makefile for ballistic conductance (PWCOND)
Cleanup [Gerardo] git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@439 c92efa57-630b-4861-b058-cf58834340f0
2003-12-02 23:47:00 +08:00
Program for complex bands and conductance calculation. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@319 c92efa57-630b-4861-b058-cf58834340f0
2003-09-24 18:03:55 +08:00
include ../make.sys
Cleanup [Gerardo] git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@439 c92efa57-630b-4861-b058-cf58834340f0
2003-12-02 23:47:00 +08:00
Small change to the installation mechanism: the list of locations for modules is provided by the Makefile in each subdirectory, rather than by make.sys. No big advantage but neater solution than before git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5737 c92efa57-630b-4861-b058-cf58834340f0
2009-07-23 01:18:42 +08:00
# location of needed modules
MODFLAGS= $(MOD_FLAG)../iotk/src $(MOD_FLAG)../Modules \
$(MOD_FLAG)../EE $(MOD_FLAG)../PW $(MOD_FLAG).
Cleanup [Gerardo] git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@439 c92efa57-630b-4861-b058-cf58834340f0
2003-12-02 23:47:00 +08:00
PPOBJS = \
Added the possibility to calculate and plot the scattering states (A. Smogunov). git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5235 c92efa57-630b-4861-b058-cf58834340f0
2008-10-23 21:47:43 +08:00
../PP/stop_pp.o \
../PP/xsf.o
Cleanup [Gerardo] git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@439 c92efa57-630b-4861-b058-cf58834340f0
2003-12-02 23:47:00 +08:00
PWCONDOBJS = \
Program for complex bands and conductance calculation. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@319 c92efa57-630b-4861-b058-cf58834340f0
2003-09-24 18:03:55 +08:00
allocate_cond.o \
bessj.o \
compbs.o \
compbs_2.o \
Cleanup [Gerardo] git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@439 c92efa57-630b-4861-b058-cf58834340f0
2003-12-02 23:47:00 +08:00
condcom.o \
condmain.o \
Modified the transmission code PWCOND so that now it works with the separate files describing the leads and the scattering region (more accurate description of the complex bands of the leads) as well as with the unique file containing the scattering region + the leads. Added an option allowing to save on a text file (machine independent) the data needed for PWCOND run. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1590 c92efa57-630b-4861-b058-cf58834340f0
2005-01-29 01:10:20 +08:00
cond_out.o \
Added a simple restart mechanism for transmission calculations. The partial transmission for each scattering energy and k-point will be saved in a dedicated directory (by specifying tran_prefix), and a run can be then restated using the recover flag. Added also the possibility to stop a job smoothly using the max_seconds variable from the check_stop module. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5292 c92efa57-630b-4861-b058-cf58834340f0
2008-11-25 20:53:58 +08:00
cond_restart.o\
Program for complex bands and conductance calculation. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@319 c92efa57-630b-4861-b058-cf58834340f0
2003-09-24 18:03:55 +08:00
do_cond.o \
eigenchnl.o \
form_zk.o \
four.o \
free_mem.o \
Cleanup [Gerardo] git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@439 c92efa57-630b-4861-b058-cf58834340f0
2003-12-02 23:47:00 +08:00
gep_x.o \
Program for complex bands and conductance calculation. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@319 c92efa57-630b-4861-b058-cf58834340f0
2003-09-24 18:03:55 +08:00
gramsh.o \
hev_ab.o \
init_cond.o \
Modified the transmission code PWCOND so that now it works with the separate files describing the leads and the scattering region (more accurate description of the complex bands of the leads) as well as with the unique file containing the scattering region + the leads. Added an option allowing to save on a text file (machine independent) the data needed for PWCOND run. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1590 c92efa57-630b-4861-b058-cf58834340f0
2005-01-29 01:10:20 +08:00
init_orbitals.o \
Program for complex bands and conductance calculation. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@319 c92efa57-630b-4861-b058-cf58834340f0
2003-09-24 18:03:55 +08:00
init_gper.o \
integrals.o \
jbloch.o \
kbloch.o \
local.o \
local_set.o \
Added the possibility to use paw pseudopotentials in PWCOND. (Still experimental). git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4451 c92efa57-630b-4861-b058-cf58834340f0
2007-11-20 17:12:02 +08:00
openfil_cond.o \
Program for complex bands and conductance calculation. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@319 c92efa57-630b-4861-b058-cf58834340f0
2003-09-24 18:03:55 +08:00
poten.o \
pwcond can now deal with spinor wavefunctions and with fully relativistic PPs with spin-orbit. Initial implementation (still quite experimental). Several improvements to the pwcond code. Now much faster. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1407 c92efa57-630b-4861-b058-cf58834340f0
2004-11-01 17:26:40 +08:00
print_clock_pwcond.o \
Added the possibility to calculate and plot the scattering states (A. Smogunov). git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5235 c92efa57-630b-4861-b058-cf58834340f0
2008-10-23 21:47:43 +08:00
realus_scatt.o \
Program for complex bands and conductance calculation. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@319 c92efa57-630b-4861-b058-cf58834340f0
2003-09-24 18:03:55 +08:00
rotproc.o \
Modified the transmission code PWCOND so that now it works with the separate files describing the leads and the scattering region (more accurate description of the complex bands of the leads) as well as with the unique file containing the scattering region + the leads. Added an option allowing to save on a text file (machine independent) the data needed for PWCOND run. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1590 c92efa57-630b-4861-b058-cf58834340f0
2005-01-29 01:10:20 +08:00
save_cond.o \
Added the possibility to calculate and plot the scattering states (A. Smogunov). git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5235 c92efa57-630b-4861-b058-cf58834340f0
2008-10-23 21:47:43 +08:00
scat_states_plot.o \
Program for complex bands and conductance calculation. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@319 c92efa57-630b-4861-b058-cf58834340f0
2003-09-24 18:03:55 +08:00
scatter_forw.o \
summary_band.o \
summary_tran.o \
Check on the transmission matrix unitarity is added (A.Smogunov) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1697 c92efa57-630b-4861-b058-cf58834340f0
2005-03-10 01:44:51 +08:00
sunitary.o \
Added the possibility to calculate and plot the scattering states (A. Smogunov). git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5235 c92efa57-630b-4861-b058-cf58834340f0
2008-10-23 21:47:43 +08:00
transmit.o
Program for complex bands and conductance calculation. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@319 c92efa57-630b-4861-b058-cf58834340f0
2003-09-24 18:03:55 +08:00
Objects in PW, PH, CPV are stored into libraries (libpw.a, libph.a, libcp.a respectively), used to load the executables. This removes the need to specify all needed objects in many different makefiles. Works with 95, ifort, xlf. Please let me know if there are problems with more exotic or lousy compilers. A few minor things fixed as well. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3428 c92efa57-630b-4861-b058-cf58834340f0
2006-10-04 03:26:15 +08:00
PWOBJS = ../PW/libpw.a
All makefiles simplified, make.depend updated, fixed an inconsistency in XSpectra coming from recent changes git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6379 c92efa57-630b-4861-b058-cf58834340f0
2010-02-09 23:21:51 +08:00
EEOBJS=../EE/libee.a
QEMODS = ..//Modules/libqemod.a
Program for complex bands and conductance calculation. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@319 c92efa57-630b-4861-b058-cf58834340f0
2003-09-24 18:03:55 +08:00
Updated Makefile with better dependencies (AK) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2089 c92efa57-630b-4861-b058-cf58834340f0
2005-08-04 01:00:07 +08:00
TLDEPS= bindir mods libs pw pp
Program for complex bands and conductance calculation. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@319 c92efa57-630b-4861-b058-cf58834340f0
2003-09-24 18:03:55 +08:00
Updated Makefile with better dependencies (AK) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2089 c92efa57-630b-4861-b058-cf58834340f0
2005-08-04 01:00:07 +08:00
all : tldeps pwcond.x
All makefiles simplified, make.depend updated, fixed an inconsistency in XSpectra coming from recent changes git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6379 c92efa57-630b-4861-b058-cf58834340f0
2010-02-09 23:21:51 +08:00
pwcond.x : $(PWCONDOBJS) $(PWOBJS) $(PPOBJS) $(QEMODS) $(EEOBJS) $(LIBOBJS)
$(LD) $(LDFLAGS) -o pwcond.x $(PWCONDOBJS) $(PPOBJS) \
$(PWOBJS) $(EEOBJS) $(QEMODS) $(LIBOBJS) $(LIBS)
cleanup and some reorganization [Gerardo] git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1217 c92efa57-630b-4861-b058-cf58834340f0
2004-09-03 01:07:31 +08:00
- ( cd ../bin ; ln -fs ../PWCOND/pwcond.x . )
Updated Makefile with better dependencies (AK) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2089 c92efa57-630b-4861-b058-cf58834340f0
2005-08-04 01:00:07 +08:00
tldeps:
test -n "$(TLDEPS)" && ( cd .. ; $(MAKE) $(MFLAGS) $(TLDEPS) || exit 1) || :
D3, PP, PWCOND Makefiles adapted to the new PW routines. C.S. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@453 c92efa57-630b-4861-b058-cf58834340f0
2003-12-11 00:42:27 +08:00
Cleanup [Gerardo] git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@439 c92efa57-630b-4861-b058-cf58834340f0
2003-12-02 23:47:00 +08:00
clean :
Makefile updated git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3785 c92efa57-630b-4861-b058-cf58834340f0
2007-02-15 19:51:27 +08:00
- /bin/rm -f *.x *.o *~ *.F90 *.d *.mod *.i *.a *.L
Cleanup [Gerardo] git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@439 c92efa57-630b-4861-b058-cf58834340f0
2003-12-02 23:47:00 +08:00
renamed .dependencies to make.depend, added them to CVS [Gerardo] git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1434 c92efa57-630b-4861-b058-cf58834340f0
2004-11-09 18:53:55 +08:00
include make.depend