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https://github.com/LCPQ/quantum_package
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make compiles everything
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@ -1 +1,2 @@
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AOs BiInts Bitmask Dets Electrons Ezfio_files Hartree_Fock MonoInts MOs Nuclei Output Utils
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AOs BiInts Bitmask Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Utils
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@ -39,7 +39,6 @@ subroutine run
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thresh_SCF = 1.d-10
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call damping_SCF
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mo_label = "Canonical"
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call mo_as_eigvectors_of_mo_matrix(Fock_matrix_mo,size(Fock_matrix_mo,1),size(Fock_matrix_mo,2),mo_label)
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TOUCH mo_label mo_coef
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call save_mos
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@ -116,10 +116,12 @@ subroutine damping_SCF
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write(output_hartree_fock,'(A4,X,A16, X, A16, X, A16, X, A4 )'), '====','================','================','================', '===='
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write(output_hartree_fock,*)
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call write_double(output_hartree_fock, HF_energy, 'Hartree-Fock energy')
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call write_time(output_hartree_fock)
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call mo_as_eigvectors_of_mo_matrix(Fock_matrix_mo,size(Fock_matrix_mo,1),size(Fock_matrix_mo,2),mo_label)
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call write_double(output_hartree_fock, HF_energy, 'Hartree-Fock energy')
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call ezfio_set_hartree_fock_energy(HF_energy)
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call write_time(output_hartree_fock)
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deallocate(D_alpha,D_beta,F_new,D_new_alpha,D_new_beta,delta_alpha,delta_beta)
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end
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19
src/Makefile
19
src/Makefile
@ -3,23 +3,24 @@ default: all
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SRC=
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OBJ=
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include $(QPACKAGE_ROOT)/src/Makefile.common
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ALL_MODULES=$(shell cat NEEDED_MODULES)
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.PHONY: executables
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.PHONY: executables all all_clean $(ALL_MODULES)
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all: all_modules
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all: $(ALL_MODULES)
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all_clean:
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@for i in $(NEEDED_MODULES) ; do cd $$i ; make veryclean ; make clean_links ; cd .. ; done
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@for i in $(ALL_MODULES) ; do cd $$i ; make veryclean ; make clean_links ; cd .. ; done
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all_modules: $(NEEDED_MODULES)
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$(ALL_MODULES): FORCE
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cd $@ ; $(MAKE)
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$(NEEDED_MODULES): FORCE
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@cd $@ ; unset NEEDED_MODULES INCLUDE_DIRS ; make
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executables:
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executables: $(ALL_MODULES)
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rm -f executables ; \
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for EXE in $$(find $(QPACKAGE_ROOT)/src -perm /u+x -type f | grep -e "$(QPACKAGE_ROOT)/src/[^/]*/[^/]*$$" |sort ) ; \
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do printf "%-30s %s\n" $$(basename $$EXE) $$EXE | sed "s|$(QPACKAGE_ROOT)|\$$QPACKAGE_ROOT|g" >> executables ;\
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done
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# Dummy rule to enable to force recompilation
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FORCE:
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@ -140,7 +140,9 @@ irpf90.make: $(filter-out IRPF90_temp/%, $(wildcard */*.irp.f)) $(wildcard *.irp
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Makefile.depend: Makefile
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$(QPACKAGE_ROOT)/scripts/create_Makefile_depend.sh
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ifneq ( $(PWD), $($(QPACKAGE_ROOT)/src))
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include irpf90.make
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endif
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# Check that there is no file named test.irp.f
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ifeq (test.irp.f, $(wildcard test.irp.f))
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@ -1,2 +1,3 @@
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AOs BiInts Bitmask Dets Electrons Ezfio_files Hartree_Fock MOGuess Molden MonoInts MOs Nuclei Output Perturbation Primitive_basis Selectors_full Utils
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AOs BiInts Bitmask Dets Electrons Ezfio_files Full_CI Generators_full Hartree_Fock MOGuess MonoInts MOs Nuclei Output Selectors_full Utils
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@ -1 +1,2 @@
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AOs BiInts Bitmask Dets Electrons Ezfio_files Hartree_Fock MonoInts MOs Nuclei Output Utils
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AOs BiInts Bitmask Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Utils
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@ -1 +1,2 @@
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AOs BiInts Bitmask Dets Electrons Ezfio_files Hartree_Fock MonoInts MOs Nuclei Output Utils
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AOs BiInts Bitmask Dets Electrons Ezfio_files Hartree_Fock MOGuess MonoInts MOs Nuclei Output Utils
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