Init repository

default.nix

@@ -0,0 +1,14 @@
+with import <nixpkgs> {}; 
+  stdenvNoCC.mkDerivation {
+    name = "vaspi-build-env";
+    
+    buildInputs = [
+        pkg-config
+	lapack
+	gfortran6
+	(openmpi.override { stdenv = gcc6Stdenv; gfortran = gfortran6; })
+	(blas-reference.override { stdenv = gcc6Stdenv; })
+	(fftwMpi.override { stdenv = gcc6Stdenv; gfortran = gfortran6; })
+    ];
+  }
+

makefile.include

@@ -0,0 +1,50 @@
+# Precompiler options
+CPP_OPTIONS= -DMPI -DHOST=\"IFC91_ompi\" -DIFC \
+             -DCACHE_SIZE=4000 -Davoidalloc \
+             -Duse_collective \
+             -DMPI_BLOCK=8000 \
+             -DnoAugXCmeta -Duse_bse_te \
+             -Duse_shmem -Dtbdyn
+
+CPP        = gcc -E -P -C $*$(FUFFIX) >$*$(SUFFIX) $(CPP_OPTIONS)
+
+FC         = mpif90
+FCL        = mpif90
+
+FREE       = -ffree-form -ffree-line-length-none
+
+FFLAGS     = -static
+OFLAG      = -O2
+OFLAG_IN   = $(OFLAG)
+DEBUG      = -O0
+
+LIBDIR     += $(shell pkg-config --libs lapack fftw3) #/usr/share/libs \
+                -L/root/330/lapack-3.11.0
+BLAS       = -L$(LIBDIR) -lblas -lfftw3
+LAPACK     = -L$(LIBDIR) -llapack
+BLACS      = 
+
+OBJECTS    = fftmpiw.o fftmpi_map.o  fftw3d.o  fft3dlib.o#\
+             /usr/lib64/libfftw3.a
+INCS       += $(shell pkg-config --cflags lapack fftw3 blas)#-I/usr/include -I/root/330/lapack-3.11.0
+
+LLIBS      += $(SCALAPACK) $(LAPACK) $(BLAS)
+
+OBJECTS_O1 += fft3dfurth.o fftw3d.o fftmpi.o fftmpiw.o chi.o
+OBJECTS_O2 += fft3dlib.o
+
+# For what used to be vasp.5.lib
+CPP_LIB    = $(CPP)
+FC_LIB     = $(FC) 
+CC_LIB     = gcc
+CFLAGS_LIB = -O
+FFLAGS_LIB = -O1
+FREE_LIB   = $(FREE)
+
+OBJECTS_LIB= linpack_double.o getshmem.o
+
+# Normally no need to change this
+SRCDIR     = ../../src
+BINDIR     = ../../bin
+
+CPP_OPTIONS += -DLAPACK36