Merge pull request #42 from scemama/master

Corrected Segfault with ifort

Makefile

@@ -39,59 +39,15 @@ emsl: EMSL_Basis
 binary: 
 	$(QPACKAGE_ROOT)/scripts/make_binary.sh
 
-resultsFile: 
-	$(info $(BLUE)===== Installing resultsFile ===== $(BLACK))
-	@sleep 1
-	$(QPACKAGE_ROOT)/scripts/install_resultsFile.sh
-
-EZFIO: bin/irpf90
-	$(info $(BLUE)===== Installing EZFIO ===== $(BLACK))
-	@sleep 1
-	QPACKAGE_ROOT=$$PWD ./scripts/install_ezfio.sh | tee install_ezfio.log
-
-EMSL_Basis: 
-	$(info $(BLUE)===== Installing EMSL_Basis_Set_Exchange_Local ===== $(BLACK))
-	@sleep 1
-	QPACKAGE_ROOT=$$PWD ./scripts/install_emsl.sh | tee install_emsl.log
-
-zlib: 
-	$(info $(BLUE)===== Installing Zlib ===== $(BLACK))
-	@sleep 1
-	QPACKAGE_ROOT=$$PWD ./scripts/install_zlib.sh | tee install_zlib.log
-
-
-bin/irpf90:
-	$(info $(BLUE)===== Installing IRPF90 ===== $(BLACK))
-	@sleep 1
-	QPACKAGE_ROOT=$$PWD ./scripts/install_irpf90.sh | tee install_irpf90.log
-
 doc:
 	$(MAKE) -C doc
 
-src: irpf90 EZFIO ocaml
+src:
-	@export QPACKAGE_ROOT=$$PWD ; \
 	$(MAKE) -C src
 
-bin/curl:
+ocaml:
-	$(info $(BLUE)===== Installing curl =====$(BLACK))
-	@sleep 1
-	QPACKAGE_ROOT=$$PWD ./scripts/install_curl.sh | tee install_curl.log
-
-bin/m4:
-	$(info $(BLUE)===== Installing m4 =====$(BLACK))
-	@sleep 1
-	QPACKAGE_ROOT=$$PWD ./scripts/install_m4.sh | tee install_m4.log
-
-
-ocaml: curl m4 emsl zlib
-	- rm -f -- ocaml/Qptypes.ml
 	$(MAKE) ocaml/Qptypes.ml
 
-ocaml/Qptypes.ml: 
-	$(info $(BLUE)===== Installing ocaml =====$(BLACK))
-	@sleep 1
-	QPACKAGE_ROOT=$$PWD ./scripts/install_ocaml.sh | tee install_ocaml.log
-
 veryclean:
 	rm -f EZFIO
 	$(MAKE) EZFIO

ocaml/Makefile

@@ -52,7 +52,9 @@ doc: qpackage.odocl
 	$(OCAMLBUILD) $*.byte  -use-ocamlfind  $(PKGS)
 	ln -s $*.byte $*
 
-%.native: $(MLFILES) $(MLIFILES) executables
+qp_run.native: $(MLFILES) $(MLIFILES) executables
+
+%.native: $(MLFILES) $(MLIFILES)
 	rm -f -- $*
 	$(OCAMLBUILD) $*.native -use-ocamlfind $(PKGS)
 	ln -s $*.native $*
@@ -65,7 +67,6 @@ qptypes_generator.byte: qptypes_generator.ml
 
 Qptypes.ml: qptypes_generator.byte
 	./qptypes_generator.byte > Qptypes.ml
-	rm qptypes_generator.byte
 
 ${QPACKAGE_ROOT}/EZFIO/Ocaml/ezfio.ml: 
 	$(MAKE) -C ${QPACKAGE_ROOT}/src ezfio

scripts/build_modules.sh

@@ -32,3 +32,4 @@ Build failed for module $MODULE
   fi
   cd ${OLDPWD}
 done
+${QPACKAGE_ROOT}/scripts/create_executables_list.sh

src/Hartree_Fock/damping_SCF.irp.f

@@ -71,7 +71,7 @@ subroutine damping_SCF
     delta_alpha = D_new_alpha - D_alpha
     delta_beta  = D_new_beta  - D_beta 
     
-    lambda = 1.d0
+    lambda = .5d0
     E_half = 0.d0
     do while (E_half > E)
       HF_density_matrix_ao_alpha = D_alpha + lambda * delta_alpha

src/Utils/abort.irp.f

@@ -22,8 +22,9 @@ subroutine trap_signals
   ! What to do when a signal is caught. Here, trap Ctrl-C and call the control_C subroutine.
   END_DOC
   integer, external              :: catch_signal
-  integer, parameter             :: sigusr2 = 12
+  integer                        :: sigusr2, status
-  call signal (sigusr2, catch_signal)
+  sigusr2 = 12
+  call signal (sigusr2, catch_signal,status)
 end subroutine trap_signals
 
 integer function catch_signal(signum)