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Merge pull request #331 from OrderN/308-use-libxc 

Update kathleen system make file
This commit is contained in:
Tuomas Koskela 2024-02-20 17:06:42 +00:00 committed by GitHub
parent a0acfc97aa 0cb9fc3382
commit 05ba8f6861
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1 changed files with 12 additions and 13 deletions
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25
src/system/system.kathleen.ucl.ac.uk.make
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@ -11,11 +11,6 @@ F77=mpif77
# Set this to "OMPFLAGS= -fopenmp" if compiling with openmp
OMPFLAGS= -fopenmp
# Compilation flags
# NB for gcc10 you need to add -fallow-argument-mismatch
COMPFLAGS= -O3 -g $(OMPFLAGS) $(XC_COMPFLAGS) -I"${MKLROOT}/include"
COMPFLAGS_F77= $(COMPFLAGS)
# Set BLAS and LAPACK libraries
# MacOS X
# BLAS= -lvecLibFort
@ -26,16 +21,16 @@ COMPFLAGS_F77= $(COMPFLAGS)
# LibXC: choose between LibXC compatibility below or Conquest XC library
# Conquest XC library
XC_LIBRARY = CQ
XC_LIB =
XC_COMPFLAGS =
#XC_LIBRARY = CQ
#XC_LIB =
#XC_COMPFLAGS =
# LibXC compatibility
# Choose LibXC version: v4 (deprecated) or v5/6 (v5 and v6 have the same interface)
# XC_LIBRARY = LibXC_v4
#XC_LIBRARY = LibXC_v5
#XC_LIB = -lxcf90 -lxc
#XC_COMPFLAGS = -I/usr/local/include
XC_LIBRARY = LibXC_v5
XC_LIB = -lxcf90 -lxc
XC_COMPFLAGS = -I/usr/local/include
# Set FFT library
FFT_LIB=-lmkl_rt
@ -46,6 +41,11 @@ FFT_OBJ=fft_fftw3.o
#LIBS= $(FFT_LIB) $(XC_LIB) -lscalapack $(BLAS)
LIBS= $(FFT_LIB) $(XC_LIB)
# Compilation flags
# NB for gcc10 you need to add -fallow-argument-mismatch
COMPFLAGS= -xAVX -O3 -g $(OMPFLAGS) $(XC_COMPFLAGS) -I"${MKLROOT}/include"
COMPFLAGS_F77= $(COMPFLAGS)
# Linking flags
LINKFLAGS= -L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_cdft_core -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lmkl_blacs_intelmpi_lp64 -liomp5 -lpthread -ldl $(OMPFLAGS) $(XC_LIB)
ARFLAGS=
@ -57,5 +57,4 @@ DIAG_DUMMY =
# Use dummy omp_module or not.
# Set this to "OMP_DUMMY = DUMMY" if compiling without openmp
# Set this to "OMP_DUMMY = " if compiling with openmp
OMP_DUMMY =
OMP_DUMMY =