From ad3a1792a5cf8baefdf61e773c0a8ef6f72bdd0f Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Thu, 26 Mar 2015 23:38:40 +0100
Subject: [PATCH 1/3] Corrected SegFault with ifort

---
 Makefile              | 48 ++-----------------------------------------
 ocaml/Makefile        |  5 +++--
 src/Utils/abort.irp.f |  5 +++--
 3 files changed, 8 insertions(+), 50 deletions(-)

diff --git a/Makefile b/Makefile
index a59dac50..8427de4a 100644
--- a/Makefile
+++ b/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
-	@export QPACKAGE_ROOT=$$PWD ; \
+src:
 	$(MAKE) -C src
 
-bin/curl:
-	$(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
+ocaml:
 	$(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
diff --git a/ocaml/Makefile b/ocaml/Makefile
index 2c3fae01..25598e1f 100644
--- a/ocaml/Makefile
+++ b/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
diff --git a/src/Utils/abort.irp.f b/src/Utils/abort.irp.f
index 4abf1a01..ec33fdb2 100644
--- a/src/Utils/abort.irp.f
+++ b/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
-  call signal (sigusr2, catch_signal)
+  integer                        :: sigusr2, status
+  sigusr2 = 12
+  call signal (sigusr2, catch_signal,status)
 end subroutine trap_signals
 
 integer function catch_signal(signum)

From 056675fdf3841d3dfe8dc0bd751fa2f8083a976e Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Thu, 26 Mar 2015 23:53:33 +0100
Subject: [PATCH 2/3] Fixed executables list in data

---
 scripts/build_modules.sh | 1 +
 1 file changed, 1 insertion(+)

diff --git a/scripts/build_modules.sh b/scripts/build_modules.sh
index 5aedc105..5607c72b 100755
--- a/scripts/build_modules.sh
+++ b/scripts/build_modules.sh
@@ -32,3 +32,4 @@ Build failed for module $MODULE
   fi
   cd ${OLDPWD}
 done
+${QPACKAGE_ROOT}/scripts/create_executables_list.sh

From 7679af0061f549703863375cc10a76f25ae4eade Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Thu, 26 Mar 2015 23:57:17 +0100
Subject: [PATCH 3/3] Improved Hartree-Fock convergence

---
 src/Hartree_Fock/damping_SCF.irp.f | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/Hartree_Fock/damping_SCF.irp.f b/src/Hartree_Fock/damping_SCF.irp.f
index f0f59080..d55bc8b8 100644
--- a/src/Hartree_Fock/damping_SCF.irp.f
+++ b/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