rrrr

2024-07-23 19:27:38 +02:00 · 2019-03-13 10:10:01 +01:00 · 2019-03-13 10:10:01 +01:00 · e8922e1684
commit e8922e1684
parent b00b059dbb
91 changed files with 8 additions and 8 deletions
--- a/src/IntPak/Makefile
+++ b/src/IntPak/Makefile
@ -24,12 +24,12 @@ $(ODIR)/%.o: %.f90
 $(ODIR)/%.o: %.f
 	$(FC) -c -o $@ $< $(FFLAGS) 
-$(BDIR)/xcDFT: $(OBJ)
+$(BDIR)/IntPak: $(OBJ)
 	$(FC) -o $@ $^ $(FFLAGS) $(LIBS)
 debug: 
-	DEBUG=1 make $(BDIR)/xcDFT
+	DEBUG=1 make $(BDIR)/IntPak
-#DEBUG=1 make clean $(BDIR)/xcDFT
+#DEBUG=1 make clean $(BDIR)/IntPak
 clean:
-	rm -f $(ODIR)/*.o $(BDIR)/xcDFT $(BDIR)/debug
+	rm -f $(ODIR)/*.o $(BDIR)/IntPak $(BDIR)/debug
--- a/src/MCQC/Makefile
+++ b/src/MCQC/Makefile
@ -24,12 +24,12 @@ $(ODIR)/%.o: %.f90
 $(ODIR)/%.o: %.f
 	$(FC) -c -o $@ $< $(FFLAGS) 
-$(BDIR)/xcDFT: $(OBJ)
+$(BDIR)/MCQC: $(OBJ)
 	$(FC) -o $@ $^ $(FFLAGS) $(LIBS)
 debug: 
-	DEBUG=1 make $(BDIR)/xcDFT
+	DEBUG=1 make $(BDIR)/MCQC
-#DEBUG=1 make clean $(BDIR)/xcDFT
+#DEBUG=1 make clean $(BDIR)/MCQC
 clean:
-	rm -f $(ODIR)/*.o $(BDIR)/xcDFT $(BDIR)/debug
+	rm -f $(ODIR)/*.o $(BDIR)/MCQC $(BDIR)/debug
--- a/src/MCQC/obj/ADC.o
+++ b/src/MCQC/obj/ADC.o
--- a/src/MCQC/obj/ADC2.o
+++ b/src/MCQC/obj/ADC2.o
--- a/src/MCQC/obj/AO_values.o
+++ b/src/MCQC/obj/AO_values.o
--- a/src/MCQC/obj/AOtoMO_integral_transform.o
+++ b/src/MCQC/obj/AOtoMO_integral_transform.o
--- a/src/MCQC/obj/AOtoMO_oooa.o
+++ b/src/MCQC/obj/AOtoMO_oooa.o
--- a/src/MCQC/obj/AOtoMO_oooo.o
+++ b/src/MCQC/obj/AOtoMO_oooo.o
--- a/src/MCQC/obj/AOtoMO_oovv.o
+++ b/src/MCQC/obj/AOtoMO_oovv.o
--- a/src/MCQC/obj/AOtoMO_transform.o
+++ b/src/MCQC/obj/AOtoMO_transform.o
--- a/src/MCQC/obj/Bethe_Salpeter_A_matrix.o
+++ b/src/MCQC/obj/Bethe_Salpeter_A_matrix.o
--- a/src/MCQC/obj/Bethe_Salpeter_B_matrix.o
+++ b/src/MCQC/obj/Bethe_Salpeter_B_matrix.o
--- a/src/MCQC/obj/CIS.o
+++ b/src/MCQC/obj/CIS.o
--- a/src/MCQC/obj/Coulomb_matrix_AO_basis.o
+++ b/src/MCQC/obj/Coulomb_matrix_AO_basis.o
--- a/src/MCQC/obj/Coulomb_matrix_MO_basis.o
+++ b/src/MCQC/obj/Coulomb_matrix_MO_basis.o
--- a/src/MCQC/obj/DIIS_extrapolation.o
+++ b/src/MCQC/obj/DIIS_extrapolation.o
--- a/src/MCQC/obj/G0W0.o
+++ b/src/MCQC/obj/G0W0.o
--- a/src/MCQC/obj/GF2.o
+++ b/src/MCQC/obj/GF2.o
--- a/src/MCQC/obj/GF2_diag.o
+++ b/src/MCQC/obj/GF2_diag.o
--- a/src/MCQC/obj/GF3_diag.o
+++ b/src/MCQC/obj/GF3_diag.o
--- a/src/MCQC/obj/Green_function.o
+++ b/src/MCQC/obj/Green_function.o
--- a/src/MCQC/obj/Hartree_matrix_AO_basis.o
+++ b/src/MCQC/obj/Hartree_matrix_AO_basis.o
--- a/src/MCQC/obj/Hartree_matrix_MO_basis.o
+++ b/src/MCQC/obj/Hartree_matrix_MO_basis.o
--- a/src/MCQC/obj/MCMP2.o
+++ b/src/MCQC/obj/MCMP2.o
--- a/src/MCQC/obj/MCQC.o
+++ b/src/MCQC/obj/MCQC.o
--- a/src/MCQC/obj/MOM.o
+++ b/src/MCQC/obj/MOM.o
--- a/src/MCQC/obj/MOM_overlap.o
+++ b/src/MCQC/obj/MOM_overlap.o
--- a/src/MCQC/obj/MOtoAO_transform.o
+++ b/src/MCQC/obj/MOtoAO_transform.o
--- a/src/MCQC/obj/MP2.o
+++ b/src/MCQC/obj/MP2.o
--- a/src/MCQC/obj/MP2F12.o
+++ b/src/MCQC/obj/MP2F12.o
--- a/src/MCQC/obj/MP3.o
+++ b/src/MCQC/obj/MP3.o
--- a/src/MCQC/obj/MinMCMP2.o
+++ b/src/MCQC/obj/MinMCMP2.o
--- a/src/MCQC/obj/NDrift.o
+++ b/src/MCQC/obj/NDrift.o
--- a/src/MCQC/obj/Newton.o
+++ b/src/MCQC/obj/Newton.o
--- a/src/MCQC/obj/NormCoeff.o
+++ b/src/MCQC/obj/NormCoeff.o
--- a/src/MCQC/obj/RHF.o
+++ b/src/MCQC/obj/RHF.o
--- a/src/MCQC/obj/SPHF.o
+++ b/src/MCQC/obj/SPHF.o
--- a/src/MCQC/obj/SPMP2.o
+++ b/src/MCQC/obj/SPMP2.o
--- a/src/MCQC/obj/SPTDHF.o
+++ b/src/MCQC/obj/SPTDHF.o
--- a/src/MCQC/obj/SP_linear_response.o
+++ b/src/MCQC/obj/SP_linear_response.o
--- a/src/MCQC/obj/SP_linear_response_A_matrix.o
+++ b/src/MCQC/obj/SP_linear_response_A_matrix.o
--- a/src/MCQC/obj/SP_linear_response_B_matrix.o
+++ b/src/MCQC/obj/SP_linear_response_B_matrix.o
--- a/src/MCQC/obj/TDHF.o
+++ b/src/MCQC/obj/TDHF.o
--- a/src/MCQC/obj/antisymmetrize_ERI.o
+++ b/src/MCQC/obj/antisymmetrize_ERI.o
--- a/src/MCQC/obj/dcgw.o
+++ b/src/MCQC/obj/dcgw.o
--- a/src/MCQC/obj/density.o
+++ b/src/MCQC/obj/density.o
--- a/src/MCQC/obj/density_matrix.o
+++ b/src/MCQC/obj/density_matrix.o
--- a/src/MCQC/obj/drift.o
+++ b/src/MCQC/obj/drift.o
--- a/src/MCQC/obj/evGW.o
+++ b/src/MCQC/obj/evGW.o
--- a/src/MCQC/obj/exchange_matrix_AO_basis.o
+++ b/src/MCQC/obj/exchange_matrix_AO_basis.o
--- a/src/MCQC/obj/exchange_matrix_MO_basis.o
+++ b/src/MCQC/obj/exchange_matrix_MO_basis.o
--- a/src/MCQC/obj/excitation_density.o
+++ b/src/MCQC/obj/excitation_density.o
--- a/src/MCQC/obj/excitation_density_SOSEX.o
+++ b/src/MCQC/obj/excitation_density_SOSEX.o
--- a/src/MCQC/obj/excitation_density_SOSEX_from_MO.o
+++ b/src/MCQC/obj/excitation_density_SOSEX_from_MO.o
--- a/src/MCQC/obj/generate_shell.o
+++ b/src/MCQC/obj/generate_shell.o
--- a/src/MCQC/obj/initialize_random_generator.o
+++ b/src/MCQC/obj/initialize_random_generator.o
--- a/src/MCQC/obj/linear_response.o
+++ b/src/MCQC/obj/linear_response.o
--- a/src/MCQC/obj/linear_response_A_matrix.o
+++ b/src/MCQC/obj/linear_response_A_matrix.o
--- a/src/MCQC/obj/linear_response_B_matrix.o
+++ b/src/MCQC/obj/linear_response_B_matrix.o
--- a/src/MCQC/obj/natural_orbital.o
+++ b/src/MCQC/obj/natural_orbital.o
--- a/src/MCQC/obj/norm_trial.o
+++ b/src/MCQC/obj/norm_trial.o
--- a/src/MCQC/obj/optimize_timestep.o
+++ b/src/MCQC/obj/optimize_timestep.o
--- a/src/MCQC/obj/orthogonalization_matrix.o
+++ b/src/MCQC/obj/orthogonalization_matrix.o
--- a/src/MCQC/obj/overlap.o
+++ b/src/MCQC/obj/overlap.o
--- a/src/MCQC/obj/plot_GW.o
+++ b/src/MCQC/obj/plot_GW.o
--- a/src/MCQC/obj/print_G0W0.o
+++ b/src/MCQC/obj/print_G0W0.o
--- a/src/MCQC/obj/print_GF2.o
+++ b/src/MCQC/obj/print_GF2.o
--- a/src/MCQC/obj/print_GF3.o
+++ b/src/MCQC/obj/print_GF3.o
--- a/src/MCQC/obj/print_RHF.o
+++ b/src/MCQC/obj/print_RHF.o
--- a/src/MCQC/obj/print_evGW.o
+++ b/src/MCQC/obj/print_evGW.o
--- a/src/MCQC/obj/print_excitation.o
+++ b/src/MCQC/obj/print_excitation.o
--- a/src/MCQC/obj/print_qsGW.o
+++ b/src/MCQC/obj/print_qsGW.o
--- a/src/MCQC/obj/qsGW.o
+++ b/src/MCQC/obj/qsGW.o
--- a/src/MCQC/obj/qsGW_PT.o
+++ b/src/MCQC/obj/qsGW_PT.o
--- a/src/MCQC/obj/read_F12_integrals.o
+++ b/src/MCQC/obj/read_F12_integrals.o
--- a/src/MCQC/obj/read_MOs.o
+++ b/src/MCQC/obj/read_MOs.o
--- a/src/MCQC/obj/read_auxiliary_basis.o
+++ b/src/MCQC/obj/read_auxiliary_basis.o
--- a/src/MCQC/obj/read_basis.o
+++ b/src/MCQC/obj/read_basis.o
--- a/src/MCQC/obj/read_geometry.o
+++ b/src/MCQC/obj/read_geometry.o
--- a/src/MCQC/obj/read_integrals.o
+++ b/src/MCQC/obj/read_integrals.o
--- a/src/MCQC/obj/read_methods.o
+++ b/src/MCQC/obj/read_methods.o
--- a/src/MCQC/obj/read_molecule.o
+++ b/src/MCQC/obj/read_molecule.o
--- a/src/MCQC/obj/read_options.o
+++ b/src/MCQC/obj/read_options.o
--- a/src/MCQC/obj/renormalization_factor.o
+++ b/src/MCQC/obj/renormalization_factor.o
--- a/src/MCQC/obj/rij.o
+++ b/src/MCQC/obj/rij.o
--- a/src/MCQC/obj/self_energy_correlation.o
+++ b/src/MCQC/obj/self_energy_correlation.o
--- a/src/MCQC/obj/self_energy_correlation_diag.o
+++ b/src/MCQC/obj/self_energy_correlation_diag.o
--- a/src/MCQC/obj/self_energy_exchange.o
+++ b/src/MCQC/obj/self_energy_exchange.o
--- a/src/MCQC/obj/transition_probability.o
+++ b/src/MCQC/obj/transition_probability.o
--- a/src/MCQC/obj/utils.o
+++ b/src/MCQC/obj/utils.o
--- a/src/MCQC/obj/wrap_lapack.o
+++ b/src/MCQC/obj/wrap_lapack.o