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--- admin:compilaciones:quantum-espresso [2025/08/07 16:28] – admin_rosario
+++ admin:compilaciones:quantum-espresso [2025/10/30 19:08] (current) – [Thermo_pw] bbruzzo
@@ Line 40: / Line 40: @@
 <code>
 curl -LO http://people.sissa.it/%7Edalcorso/thermo_pw/thermo_pw.2.0.1.tar.gz
-tar -xzvf http://people.sissa.it/%7Edalcorso/thermo_pw/thermo_pw.2.0.1.tar.gz
+tar -xzvf thermo_pw.2.0.1.tar.gz
 cd thermo_pw
 make join_qe
 ./configure FCFLAGS=-xCORE-AVX512 FC=mpif90 CC=mpicc --prefix=/data/shared/apps/quantum-espresso/7.3.1 --with-hdf5=/data/shared/apps/hdf5/1.14.6 --with-libxc-prefix=/data/shared/apps/libxc/6.2.2/
 make thermo_pw
+make install
 </code>
+=== Libxc ===
+La versión buildeada con autotools no funciona con la flag ''--with-libxc-prefix''. Es necesario modificar el make.inc a mano.
+El make.inc resultante es:
+<code># make.inc.  Generated from make.inc.in by configure.
+# compilation rules
+.SUFFIXES :
+.SUFFIXES : .o .c .f90 .h .fh
+# most fortran compilers can directly preprocess c-like directives: use
+# 	$(MPIF90) $(F90FLAGS) -c $<
+# if explicit preprocessing by the C preprocessor is needed, use:
+#	$(CPP) $(CPPFLAGS) $< -o $*.F90
+#	$(MPIF90) $(F90FLAGS) -c $*.F90 -o $*.o
+# remember the tabulator in the first column !!!
+.f90.o:
+	$(MPIF90) $(F90FLAGS) -c $<
+.c.o:
+	$(CC) $(CFLAGS)  -c $<
+.h.fh:
+	$(CPP) $(CPPFLAGS) $< -o $*.fh
+# Top QE directory, useful for locating libraries,  linking QE with plugins
+# The following syntax should always point to TOPDIR:
+TOPDIR = $(dir $(abspath $(filter %make.inc,$(MAKEFILE_LIST))))
+# if it doesn't work, uncomment the following line (edit if needed):
+# TOPDIR = /home/bbruzzo/quantumespresso/qe-7.3.1
+# DFLAGS  = precompilation options (possible arguments to -D and -U)
+#           used by the C compiler and preprocessor
+# To use libxc (v>=4.3.0), add -D__LIBXC to DFLAGS
+# See include/defs.h.README for a list of options and their meaning
+# With the exception of IBM xlf, FDFLAGS = $(DFLAGS)
+# For IBM xlf, FDFLAGS is the same as DFLAGS with separating commas
+# MANUAL_DFLAGS  = additional precompilation option(s), if desired
+#                  BEWARE: it does not work for IBM xlf! Manually edit FDFLAGS
+MANUAL_DFLAGS  = -D_LIBXC
+DFLAGS         =  -D__DFTI -D__MPI -D__SCALAPACK -D__HDF5_SERIAL -D__HDF5
+FDFLAGS        = $(DFLAGS) $(MANUAL_DFLAGS)
+# IFLAGS = how to locate directories with *.h or *.f90 file to be included
+#          typically -I$(TOPDIR)/include -I/some/other/directory/
+#          the latter contains .e.g. files needed by FFT libraries
+# for libxc add -I/path/to/libxc/include/
+IFLAGS         = -I. -I$(TOPDIR)/include -I/opt/intel/oneapi/mkl/2023.2.0/include -I/data/shared/apps/hdf5/1.14.6/include -I/data/shared/apps/libxc/6.2.2/include
+# MOD_FLAG = flag used by f90 compiler to locate modules
+MOD_FLAG      = -I
+# BASEMOD_FLAGS points to directories containing basic modules,
+# while BASEMODS points to the corresponding module libraries.
+# More package-specific directories can be added in each Makefile
+# and stored into MODFLAGS, and the same for module libraries in QEMODS
+BASEMOD_FLAGS= $(MOD_FLAG)$(TOPDIR)/upflib \
+               $(MOD_FLAG)$(TOPDIR)/XClib \
+               $(MOD_FLAG)$(TOPDIR)/Modules \
+               $(MOD_FLAG)$(TOPDIR)/FFTXlib/src \
+	       $(MOD_FLAG)$(TOPDIR)/LAXlib \
+	       $(MOD_FLAG)$(TOPDIR)/UtilXlib \
+	       $(MOD_FLAG)$(TOPDIR)/MBD \
+	       $(MOD_FLAG)$(TOPDIR)/KS_Solvers $(FOX_MOD)
+# If A depends upon B, A should come before B in the list below
+# (most compilers don't care but some don't resolve cross links)
+BASEMODS= $(TOPDIR)/Modules/libqemod.a \
+          $(TOPDIR)/upflib/libupf.a \
+          $(TOPDIR)/XClib/xc_lib.a \
+          $(TOPDIR)/FFTXlib/src/libqefft.a \
+          $(TOPDIR)/LAXlib/libqela.a \
+          $(TOPDIR)/UtilXlib/libutil.a \
+          $(TOPDIR)/MBD/libmbd.a
+# Compilers: fortran-90, fortran-77, C
+# If a parallel compilation is desired, MPIF90 should be a fortran-90
+# compiler that produces executables for parallel execution using MPI
+# (such as for instance mpif90, mpf90, mpxlf90,...);
+# otherwise, an ordinary fortran-90 compiler (f90, g95, xlf90, ifort,...)
+MPIF90         = mpif90
+F90           = ifort
+CC             = mpicc
+# GPU architecture (Kepler: 35, Pascal: 60, Volta: 70, Ampere: 80)
+GPU_ARCH=
+# CUDA runtime (should be compatible with the CUDA driver)
+CUDA_RUNTIME=
+# CUDA F90 Flags
+CUDA_F90FLAGS= $(MOD_FLAG)$(TOPDIR)/external/devxlib/src
+# CUDA C Flags
+CUDA_CFLAGS=
+# C preprocessor and preprocessing flags - for explicit preprocessing,
+# if needed (see the compilation rules above)
+# preprocessing flags must include DFLAGS and IFLAGS
+CPP            = cpp
+CPPFLAGS       = -P -traditional -Uvector $(DFLAGS) $(IFLAGS)
+# compiler flags: C, F90
+# C flags must include DFLAGS and IFLAGS
+# F90 flags must include MODFLAGS, IFLAGS, and FDFLAGS with appropriate syntax
+CFLAGS         = -O3 $(DFLAGS) $(IFLAGS) $(CUDA_CFLAGS)
+F90FLAGS       = $(FFLAGS) -nomodule -fpp -allow nofpp_comments $(FDFLAGS) $(CUDA_F90FLAGS) $(IFLAGS) $(MODFLAGS)
+# compiler flags with and without optimization for fortran-77
+# the latter is NEEDED to properly compile dlamch.f, used by lapack
+FFLAGS         = -O2 -assume byterecl -g -traceback
+FFLAGS_NOOPT   = -O0 -assume byterecl -g -traceback
+# compiler flag needed by some compilers when the main program is not fortran
+# Currently used for Yambo
+FFLAGS_NOMAIN   = -nofor_main
+# Linker, linker-specific flags (if any)
+# Typically LD coincides with F90 or MPIF90, LD_LIBS is empty
+# for libxc, set LD_LIBS=-L/path/to/libxc/lib/ -lxcf03 -lxc
+# If libxc release is 5.0.0 replace -lxcf03 with -lxcf90
+LD             = mpif90
+LDFLAGS        =
+LD_LIBS        = -L/data/shared/apps/libxc/6.2.2/lib -lxcf03 -lxc
+# External Libraries (if any) : blas, lapack, fft, MPI
+# If you have nothing better, use the local copy
+# BLAS_LIBS = $(TOPDIR)/external/lapack/libblas.a
+BLAS_LIBS      =   -lmkl_intel_lp64  -lmkl_sequential -lmkl_core
+# If you have nothing better, use the local copy
+# LAPACK = liblapack
+# LAPACK_LIBS = $(TOPDIR)/external/lapack/liblapack.a
+LAPACK      =
+LAPACK_LIBS =
+SCALAPACK_LIBS = -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64
+# nothing needed here if the the internal copy of FFTW is compiled
+# (needs -D__FFTW in DFLAGS)
+FFT_LIBS       =
+# HDF5
+HDF5_LIBS =  -L/data/contrib/hdf5-install-autotools/lib /data/contrib/hdf5-install-autotools/lib/libhdf5hl_fortran.a /data/contrib/hdf5-install-autotools/lib/libhdf5_hl.a /data/contrib/hdf5-install-autotools/lib/libhdf5_fortran.a /data/contrib/hdf5-install-autotools/lib/libhdf5.a -lz -ldl -lm
+# FOX
+FOX      =
+FOX_MOD  =
+FOX_LIB  =
+FOX_FLAGS =
+# ENVIRON
+ENVIRON_LIBS =
+# MPI libraries (should not be needed)
+MPI_LIBS       =
+# IBM-specific: MASS libraries, if available and if -D__MASS is defined in FDFLAGS
+MASS_LIBS      =
+# CUDA libraries
+CUDA_LIBS= -L$(TOPDIR)/external/devxlib/src -ldevXlib
+CUDA_EXTLIBS = devxlib
+# ar command and flags - for most architectures: AR = ar, ARFLAGS = ruv
+AR             = ar
+ARFLAGS        = ruv
+# ranlib command. If ranlib is not needed (it isn't in most cases) use
+# RANLIB = echo
+RANLIB         = ranlib
+# all internal and external libraries - do not modify
+FLIB_TARGETS   = all
+LIBXC_LIBS     = -L/data/shared/apps/libxc/6.2.2/lib -lxcf03 -lxc
+QELIBS         = $(LIBXC_LIBS) \
+                 $(CUDA_LIBS) $(SCALAPACK_LIBS) $(LAPACK_LIBS) $(FOX_LIB) \
+		 		 $(FFT_LIBS) $(BLAS_LIBS) $(MPI_LIBS) $(MASS_LIBS) $(HDF5_LIBS) \
+			 	 $(ENVIRON_LIBS) $(LD_LIBS)
+# wget or curl - useful to download from network
+WGET = curl -o
+# Install directory - "make install" copies *.x executables there
+PREFIX = /data/shared/apps/quantum-espresso/7.3.1
+</code>