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/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 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 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)