install libxc

Makefile

@@ -0,0 +1,4 @@
+default:
+	make -C src
+	make -C qcaml-tools
+

libxc-tools/install_libxc.sh

@@ -0,0 +1,9 @@
+#!/bin/bash
+
+git clone --single-branch --branch master https://gitlab.com/libxc/libxc.git
+cd libxc
+autoreconf -i
+./configure --prefix=$QUACK_ROOT
+make
+make check
+make install

qcaml-tools/GoDuck.ml

@@ -178,7 +178,10 @@ directory.";
   | Some _mu ->
       Qcaml.Gaussian_integrals.Eri_long_range.to_file ~filename:(quack_int ^ "ERI_lr.dat") (Qcaml.Ao.Basis.ee_lr_ints ao_basis)
   | None -> ()
-
+  ;
+
+  
+  Unix.execv (quack_dir ^ "/bin/QuAcK") [| "QuAcK" |]
 
 
 

qcaml-tools/Makefile

@@ -5,7 +5,10 @@ TARGETS=quack_input \
         quack_integrals \
         GoDuck
 
-.PHONY: default build install uninstall test clean                                            
+.PHONY: default build install uninstall test clean
+
+default: $(TARGETS)
+	mv GoDuck ../
 
 %.exe: build
 	dune build $@
@@ -13,8 +16,6 @@ TARGETS=quack_input \
 $(TARGETS): $(patsubst %, %.exe, $(TARGETS))
 	for i in $(TARGETS) ; do cp _build/default/$${i}.exe $$i ; done
 
-default: $(TARGETS)
-
 build:
 	dune build
 

src/Makefile

@@ -2,12 +2,12 @@ QUACK_ROOT=$(shell dirname $(realpath $(firstword $(MAKEFILE_LIST))/..))
 export QUACK_ROOT
 
 SDIR=$(QUACK_ROOT)/src
-ALL_DIRS=$(filter-out modules,$(patsubst %/,%,$(wildcard */)))
+ALL_DIRS=$(patsubst %/,%,$(wildcard */))
 
 # Rules for Modules
 ###################
 
-MOD_DIRS=numgrid
+MOD_DIRS=libnumgrid
 
 
 # Rules for Libraries
@@ -53,6 +53,7 @@ debug:
 .DEFAULT_GOAL := default
 .PHONY: default debug
 .PRECIOUS: $(wildcard $(LDIR)/*.a) $(wildcard $(SDIR)/*/Makefile)
+.PRECIOUS: /Users/loos/Dropbox/quack/lib/CI.a /Users/loos/Dropbox/quack/lib/CC.a /Users/loos/Dropbox/quack/lib/ADC.a /Users/loos/Dropbox/quack/lib/MP.a /Users/loos/Dropbox/quack/lib/libnumgrid.a /Users/loos/Dropbox/quack/lib/utils.a /Users/loos/Dropbox/quack/lib/HF.a /Users/loos/Dropbox/quack/lib/LR.a /Users/loos/Dropbox/quack/lib/AOtoMO.a /Users/loos/Dropbox/quack/lib/BasCor.a /Users/loos/Dropbox/quack/lib/RPA.a /Users/loos/Dropbox/quack/lib/MC.a /Users/loos/Dropbox/quack/lib/MBPT.a
 
 clean: 
 	rm -f -- $(patsubst %/,$(LDIR)/%.a,$(wildcard */)) ; \

src/Makefile.common

@@ -1,8 +1,7 @@
 IDIR =$(QUACK_ROOT)/include
-MODDIR=$(QUACK_ROOT)/src/modules
 
-FC = gfortran -I$(IDIR) -J$(MODDIR) -I$(MODDIR)
-#FC = ifort -I$(IDIR)  -module $(MODDIR)
+FC = gfortran -I$(IDIR) -J$(IDIR) 
+#FC = ifort -I$(IDIR)  -module $(IDIR)
 AR = libtool
 
 ifeq ($(DEBUG),1)

src/Makefile.include

@@ -1,5 +1,6 @@
 BDIR =$(QUACK_ROOT)/bin
 LDIR =$(QUACK_ROOT)/lib
+IDIR =$(QUACK_ROOT)/include
 ODIR = obj
 SDIR =.
 include $(QUACK_ROOT)/src/Makefile.common
@@ -23,6 +24,7 @@ $(ODIR)/%.o: %.f
 
 $(LDIR)/$(TARGET): $(patsubst %,$(LDIR)/%,$(DEPEND)) $(OBJ)
 	$(AR) -static -o $@ $^ 
+	if [[ $(echo *.mod).x != ".x" ]] ; then mv -f *.mod $(IDIR) ; fi
 
 debug: 
 	DEBUG=1 $(MAKE) $(LDIR)/$(TARGET)

src/modules/.gitignore

@@ -1 +0,0 @@
-*.mod