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quantum-espresso/upftools/Makefile

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O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
# Makefile for converters to UPF format
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
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
include ../make.sys
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).
Removed conflicting calls to "errore" Low-level routines and simple programs should not call "errore" git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2774 c92efa57-630b-4861-b058-cf58834340f0
2006-02-07 16:52:56 +08:00
OBJS = write_upf.o
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
QEMODS = ../Modules/libqemod.a
Possible out-of-bound error in ncpp2upf (found by Axel Kohlmeyer) Updated Makefile with better dependencies (also by AK) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2086 c92efa57-630b-4861-b058-cf58834340f0
2005-08-04 00:55:41 +08:00
TLDEPS = mods libs libiotk
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
diropn moved from PW/ into module io_files (where it belongs). davcio also moved into file Modules/io_files.f90 but not inside module io_files. A better place is in flib/ in my opinion. Removed dependency of CP upon PW. Lots of changes but ne substantial or dangerous change. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6835 c92efa57-630b-4861-b058-cf58834340f0
2010-06-13 19:29:12 +08:00
all : tldeps casino2upf.x cpmd2upf.x fhi2upf.x fpmd2upf.x \
ncpp2upf.x oldcp2upf.x read_upf_tofile.x rrkj2upf.x uspp2upf.x \
program interpolate.x reads a pseudopotential in the UPF format and interpolate all the data on a different radial grid (of the type used by ld1). git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7215 c92efa57-630b-4861-b058-cf58834340f0
2010-11-14 07:36:46 +08:00
vdb2upf.x virtual.x interpolate.x
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
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
casino2upf.x : casino2upf.o $(OBJS) $(QEMODS) $(LIBOBJS)
$(LD) $(LDFLAGS) -o $@ casino2upf.o $(OBJS) $(QEMODS) $(LIBOBJS) $(LIBS)
Added converter of Casino pseudopotentials to upf format (Simon Binnie and Dario Alfe') git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5046 c92efa57-630b-4861-b058-cf58834340f0
2008-07-08 04:33:26 +08:00
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
cpmd2upf.x : cpmd2upf.o $(OBJS) $(QEMODS) $(LIBOBJS)
$(LD) $(LDFLAGS) -o $@ cpmd2upf.o $(OBJS) $(QEMODS) $(LIBOBJS) $(LIBS)
oops... [Gerardo] git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1219 c92efa57-630b-4861-b058-cf58834340f0
2004-09-03 01:46:55 +08:00
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
fhi2upf.x : fhi2upf.o $(OBJS) $(QEMODS) $(LIBOBJS)
$(LD) $(LDFLAGS) -o $@ fhi2upf.o $(OBJS) $(QEMODS) $(LIBOBJS) $(LIBS)
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
- missing modules git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4604 c92efa57-630b-4861-b058-cf58834340f0
2008-01-06 03:26:57 +08:00
fpmd2upf.x : fpmd2upf.o $(OBJS) $(LIBOBJS)
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
$(LD) $(LDFLAGS) -o $@ fpmd2upf.o $(OBJS) $(QEMODS) $(LIBOBJS) $(LIBS)
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
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
ncpp2upf.x : ncpp2upf.o $(OBJS) $(QEMODS) $(LIBOBJS)
$(LD) $(LDFLAGS) -o $@ ncpp2upf.o $(OBJS) $(QEMODS) $(LIBOBJS) $(LIBS)
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
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
oldcp2upf.x : oldcp2upf.o $(OBJS) $(QEMODS) $(LIBOBJS)
$(LD) $(LDFLAGS) -o $@ oldcp2upf.o $(OBJS) $(QEMODS) $(LIBOBJS) $(LIBS)
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
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
read_upf.x : read_upf.o
configure updated (only configure.ac had been previously updated). LD used instead of MPIF90 in Makefiles for loading. Since LD is used anyway in iotk, it makes sense to use it. In some cases it may be useful to have distinct options for compiling and for loading. Minor cleanup in some routines git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3976 c92efa57-630b-4861-b058-cf58834340f0
2007-06-21 01:04:47 +08:00
$(LD) $(LDFLAGS) -o $@ read_upf.o $(LIBS)
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
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
read_upf_tofile.x : read_upf_tofile.o $(QEMODS)
$(LD) $(LDFLAGS) -o $@ read_upf_tofile.o $(OBJS) $(QEMODS) $(LIBOBJS) $(LIBS)
Added a small program to plot what is inside a UPF file. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3237 c92efa57-630b-4861-b058-cf58834340f0
2006-07-01 23:02:46 +08:00
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
rrkj2upf.x : rrkj2upf.o $(OBJS) $(QEMODS) $(LIBOBJS)
$(LD) $(LDFLAGS) -o $@ rrkj2upf.o $(OBJS) $(QEMODS) $(LIBOBJS) $(LIBS)
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
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
uspp2upf.x : uspp2upf.o vanderbilt.o $(OBJS) $(QEMODS) $(LIBOBJS)
configure updated (only configure.ac had been previously updated). LD used instead of MPIF90 in Makefiles for loading. Since LD is used anyway in iotk, it makes sense to use it. In some cases it may be useful to have distinct options for compiling and for loading. Minor cleanup in some routines git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3976 c92efa57-630b-4861-b058-cf58834340f0
2007-06-21 01:04:47 +08:00
$(LD) $(LDFLAGS) -o $@ \
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
uspp2upf.o vanderbilt.o $(OBJS) $(QEMODS) $(LIBOBJS) $(LIBS)
oops... [Gerardo] git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1219 c92efa57-630b-4861-b058-cf58834340f0
2004-09-03 01:46:55 +08:00
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
vdb2upf.x : vdb2upf.o vanderbilt.o $(OBJS) $(QEMODS) $(LIBOBJS)
configure updated (only configure.ac had been previously updated). LD used instead of MPIF90 in Makefiles for loading. Since LD is used anyway in iotk, it makes sense to use it. In some cases it may be useful to have distinct options for compiling and for loading. Minor cleanup in some routines git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3976 c92efa57-630b-4861-b058-cf58834340f0
2007-06-21 01:04:47 +08:00
$(LD) $(LDFLAGS) -o $@ \
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
vdb2upf.o vanderbilt.o $(OBJS) $(QEMODS) $(LIBOBJS) $(LIBS)
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +08:00
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
virtual.x : virtual.o $(OBJS) $(QEMODS) $(LIBOBJS)
configure updated (only configure.ac had been previously updated). LD used instead of MPIF90 in Makefiles for loading. Since LD is used anyway in iotk, it makes sense to use it. In some cases it may be useful to have distinct options for compiling and for loading. Minor cleanup in some routines git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3976 c92efa57-630b-4861-b058-cf58834340f0
2007-06-21 01:04:47 +08:00
$(LD) $(LDFLAGS) -o $@ \
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
virtual.o $(OBJS) $(QEMODS) $(LIBOBJS) $(LIBS)
Possible out-of-bound error in ncpp2upf (found by Axel Kohlmeyer) Updated Makefile with better dependencies (also by AK) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2086 c92efa57-630b-4861-b058-cf58834340f0
2005-08-04 00:55:41 +08:00
program interpolate.x reads a pseudopotential in the UPF format and interpolate all the data on a different radial grid (of the type used by ld1). git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7215 c92efa57-630b-4861-b058-cf58834340f0
2010-11-14 07:36:46 +08:00
interpolate.x : interpolate.o $(OBJS) $(QEMODS) $(LIBOBJS)
$(LD) $(LDFLAGS) -o $@ \
interpolate.o $(OBJS) $(QEMODS) $(LIBOBJS) $(LIBS)
Possible out-of-bound error in ncpp2upf (found by Axel Kohlmeyer) Updated Makefile with better dependencies (also by AK) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2086 c92efa57-630b-4861-b058-cf58834340f0
2005-08-04 00:55:41 +08:00
tldeps:
test -n "$(TLDEPS)" && ( cd .. ; $(MAKE) $(MFLAGS) $(TLDEPS) || exit 1) || :
07 Oct 2004 - a new utility virtual.x has been added to upftools that can combine two pseudopotentials in UPF format to produce a third one (in the same format) for the virtual atom Vvirt = x * V1 + (1-x) V2 . For the time being it has only limited functionality as the two pseudos need to be defined on the same radial grid. (SdG) - a new utility initial_state.x has been added to PP that can computed the core level shift in the initial state approximation... in practice the first order derivative of the total energy with respect to DeltaV=V(excited)-V(GS). It is the analogue (via Janak theorem) of the core eigenvalue in the pseudopotential framework where the core electrons do not exist. In the present status it require both V(excited) and V(GS) to be defined in the preceeding SCF calculation. (SdG) git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1369 c92efa57-630b-4861-b058-cf58834340f0
2004-10-07 21:31:54 +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 :
Misc updates: configure (mac intel + ifort), make.depend, Makefiles git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3907 c92efa57-630b-4861-b058-cf58834340f0
2007-04-11 04:39:42 +08:00
- /bin/rm -f *.x *.o *~ *.F90 *.mod *.d *.i *.L
O-sesame git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-20 05:58:50 +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