From 32ce5e46d05452966d01aaf0cbaa542f35230b48 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Sun, 11 Jan 2015 20:28:33 +0100 Subject: [PATCH] make compiles everything --- src/Generators_full/NEEDED_MODULES | 3 ++- src/Hartree_Fock/SCF.irp.f | 1 - src/Hartree_Fock/damping_SCF.irp.f | 6 ++++-- src/Makefile | 19 ++++++++++--------- src/Makefile.common | 2 ++ src/NEEDED_MODULES | 3 ++- src/Perturbation/NEEDED_MODULES | 3 ++- src/Selectors_full/NEEDED_MODULES | 3 ++- 8 files changed, 24 insertions(+), 16 deletions(-) diff --git a/src/Generators_full/NEEDED_MODULES b/src/Generators_full/NEEDED_MODULES index f6551dd9..3f5f6001 100644 --- a/src/Generators_full/NEEDED_MODULES +++ b/src/Generators_full/NEEDED_MODULES @@ -1 +1,2 @@ -AOs BiInts Bitmask Dets Electrons Ezfio_files Hartree_Fock MonoInts MOs Nuclei Output Utils +AOs BiInts Bitmask Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Utils + diff --git a/src/Hartree_Fock/SCF.irp.f b/src/Hartree_Fock/SCF.irp.f index 59d74916..b9dcd80b 100644 --- a/src/Hartree_Fock/SCF.irp.f +++ b/src/Hartree_Fock/SCF.irp.f @@ -39,7 +39,6 @@ subroutine run thresh_SCF = 1.d-10 call damping_SCF mo_label = "Canonical" - call mo_as_eigvectors_of_mo_matrix(Fock_matrix_mo,size(Fock_matrix_mo,1),size(Fock_matrix_mo,2),mo_label) TOUCH mo_label mo_coef call save_mos diff --git a/src/Hartree_Fock/damping_SCF.irp.f b/src/Hartree_Fock/damping_SCF.irp.f index 82b448a9..4c180c16 100644 --- a/src/Hartree_Fock/damping_SCF.irp.f +++ b/src/Hartree_Fock/damping_SCF.irp.f @@ -116,10 +116,12 @@ subroutine damping_SCF write(output_hartree_fock,'(A4,X,A16, X, A16, X, A16, X, A4 )'), '====','================','================','================', '====' write(output_hartree_fock,*) - call write_double(output_hartree_fock, HF_energy, 'Hartree-Fock energy') - call write_time(output_hartree_fock) + call mo_as_eigvectors_of_mo_matrix(Fock_matrix_mo,size(Fock_matrix_mo,1),size(Fock_matrix_mo,2),mo_label) + call write_double(output_hartree_fock, HF_energy, 'Hartree-Fock energy') call ezfio_set_hartree_fock_energy(HF_energy) + call write_time(output_hartree_fock) + deallocate(D_alpha,D_beta,F_new,D_new_alpha,D_new_beta,delta_alpha,delta_beta) end diff --git a/src/Makefile b/src/Makefile index 2695449f..bc4925be 100644 --- a/src/Makefile +++ b/src/Makefile @@ -3,23 +3,24 @@ default: all SRC= OBJ= -include $(QPACKAGE_ROOT)/src/Makefile.common +ALL_MODULES=$(shell cat NEEDED_MODULES) -.PHONY: executables +.PHONY: executables all all_clean $(ALL_MODULES) -all: all_modules +all: $(ALL_MODULES) all_clean: - @for i in $(NEEDED_MODULES) ; do cd $$i ; make veryclean ; make clean_links ; cd .. ; done + @for i in $(ALL_MODULES) ; do cd $$i ; make veryclean ; make clean_links ; cd .. ; done -all_modules: $(NEEDED_MODULES) +$(ALL_MODULES): FORCE + cd $@ ; $(MAKE) -$(NEEDED_MODULES): FORCE - @cd $@ ; unset NEEDED_MODULES INCLUDE_DIRS ; make - -executables: +executables: $(ALL_MODULES) rm -f executables ; \ for EXE in $$(find $(QPACKAGE_ROOT)/src -perm /u+x -type f | grep -e "$(QPACKAGE_ROOT)/src/[^/]*/[^/]*$$" |sort ) ; \ do printf "%-30s %s\n" $$(basename $$EXE) $$EXE | sed "s|$(QPACKAGE_ROOT)|\$$QPACKAGE_ROOT|g" >> executables ;\ done +# Dummy rule to enable to force recompilation +FORCE: + diff --git a/src/Makefile.common b/src/Makefile.common index 5b6a53ce..a29d5c62 100644 --- a/src/Makefile.common +++ b/src/Makefile.common @@ -140,7 +140,9 @@ irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp Makefile.depend: Makefile $(QPACKAGE_ROOT)/scripts/create_Makefile_depend.sh +ifneq ( $(PWD), $($(QPACKAGE_ROOT)/src)) include irpf90.make +endif # Check that there is no file named test.irp.f ifeq (test.irp.f, $(wildcard test.irp.f)) diff --git a/src/NEEDED_MODULES b/src/NEEDED_MODULES index a0e29dfe..dbfeb71a 100644 --- a/src/NEEDED_MODULES +++ b/src/NEEDED_MODULES @@ -1,2 +1,3 @@ -AOs BiInts Bitmask Dets Electrons Ezfio_files Hartree_Fock MOGuess Molden MonoInts MOs Nuclei Output Perturbation Primitive_basis Selectors_full Utils +AOs BiInts Bitmask Dets Electrons Ezfio_files Full_CI Generators_full Hartree_Fock MOGuess MonoInts MOs Nuclei Output Selectors_full Utils + diff --git a/src/Perturbation/NEEDED_MODULES b/src/Perturbation/NEEDED_MODULES index 5c4f779c..3f5f6001 100644 --- a/src/Perturbation/NEEDED_MODULES +++ b/src/Perturbation/NEEDED_MODULES @@ -1 +1,2 @@ -AOs BiInts Bitmask Dets Electrons Ezfio_files Hartree_Fock MonoInts MOs Nuclei Output Utils +AOs BiInts Bitmask Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Utils + diff --git a/src/Selectors_full/NEEDED_MODULES b/src/Selectors_full/NEEDED_MODULES index f6551dd9..3f5f6001 100644 --- a/src/Selectors_full/NEEDED_MODULES +++ b/src/Selectors_full/NEEDED_MODULES @@ -1 +1,2 @@ -AOs BiInts Bitmask Dets Electrons Ezfio_files Hartree_Fock MonoInts MOs Nuclei Output Utils +AOs BiInts Bitmask Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Utils +