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make compiles everything

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This commit is contained in:
Anthony Scemama 2015-01-11 20:28:33 +01:00
parent d6e172ca4a
commit 32ce5e46d0
8 changed files with 24 additions and 16 deletions
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3
src/Generators_full/NEEDED_MODULES
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@ -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

1
src/Hartree_Fock/SCF.irp.f
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@ -39,7 +39,6 @@ subroutine run
thresh_SCF = 1.d-10 thresh_SCF = 1.d-10
call damping_SCF call damping_SCF
mo_label = "Canonical" 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 TOUCH mo_label mo_coef
call save_mos call save_mos

6
src/Hartree_Fock/damping_SCF.irp.f
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@ -116,10 +116,12 @@ subroutine damping_SCF
write(output_hartree_fock,'(A4,X,A16, X, A16, X, A16, X, A4 )'), '====','================','================','================', '====' write(output_hartree_fock,'(A4,X,A16, X, A16, X, A16, X, A4 )'), '====','================','================','================', '===='
write(output_hartree_fock,*) write(output_hartree_fock,*)
call write_double(output_hartree_fock, HF_energy, 'Hartree-Fock energy') call mo_as_eigvectors_of_mo_matrix(Fock_matrix_mo,size(Fock_matrix_mo,1),size(Fock_matrix_mo,2),mo_label)
call write_time(output_hartree_fock)
call write_double(output_hartree_fock, HF_energy, 'Hartree-Fock energy')
call ezfio_set_hartree_fock_energy(HF_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) deallocate(D_alpha,D_beta,F_new,D_new_alpha,D_new_beta,delta_alpha,delta_beta)
end end

19
src/Makefile
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@ -3,23 +3,24 @@ default: all
SRC= SRC=
OBJ= 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: 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 executables: $(ALL_MODULES)
@cd $@ ; unset NEEDED_MODULES INCLUDE_DIRS ; make
executables:
rm -f executables ; \ rm -f executables ; \
for EXE in $$(find $(QPACKAGE_ROOT)/src -perm /u+x -type f | grep -e "$(QPACKAGE_ROOT)/src/[^/]*/[^/]*$$" |sort ) ; \ 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) $$EXE | sed "s|$(QPACKAGE_ROOT)|\$$QPACKAGE_ROOT|g" >> executables ;\ do printf "%-30s %s\n" $$(basename $$EXE) $$EXE | sed "s|$(QPACKAGE_ROOT)|\$$QPACKAGE_ROOT|g" >> executables ;\
done done
# Dummy rule to enable to force recompilation
FORCE:

2
src/Makefile.common
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@ -140,7 +140,9 @@ irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp
Makefile.depend: Makefile Makefile.depend: Makefile
$(QPACKAGE_ROOT)/scripts/create_Makefile_depend.sh $(QPACKAGE_ROOT)/scripts/create_Makefile_depend.sh
ifneq ( $(PWD), $($(QPACKAGE_ROOT)/src))
include irpf90.make include irpf90.make
endif
# Check that there is no file named test.irp.f # Check that there is no file named test.irp.f
ifeq (test.irp.f, $(wildcard test.irp.f)) ifeq (test.irp.f, $(wildcard test.irp.f))

3
src/NEEDED_MODULES
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@ -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

3
src/Perturbation/NEEDED_MODULES
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@ -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

3
src/Selectors_full/NEEDED_MODULES
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@ -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