xcDFT -> eDFT

2024-12-22 12:23:50 +01:00 · 2019-03-19 11:33:49 +01:00 · 2019-03-19 11:33:49 +01:00 · 3ee4b0855a
commit 3ee4b0855a
parent 599182f5e5
69 changed files with 6 additions and 3023 deletions
--- a/src/QuAcK/QuAcK.f90
+++ b/src/QuAcK/QuAcK.f90
@ -182,7 +182,7 @@ program QuAcK
    call cpu_time(end_HF)

    t_HF = end_HF - start_HF
-    write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for HF = ',t_HF,' seconds'
+    write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for UHF = ',t_HF,' seconds'
    write(*,*)

  endif
@ -198,7 +198,7 @@ program QuAcK
    call cpu_time(end_HF)

    t_HF = end_HF - start_HF
-    write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for HF = ',t_HF,' seconds'
+    write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for UHF = ',t_HF,' seconds'
    write(*,*)

  endif
--- a/src/xcDFT/AO_values_grid.f90
+++ b/src/xcDFT/AO_values_grid.f90
--- a/src/xcDFT/B88_gga_exchange_energy.f90
+++ b/src/xcDFT/B88_gga_exchange_energy.f90
--- a/src/xcDFT/B88_gga_exchange_potential.f90
+++ b/src/xcDFT/B88_gga_exchange_potential.f90
--- a/src/xcDFT/C16_lda_correlation_energy.f90
+++ b/src/xcDFT/C16_lda_correlation_energy.f90
--- a/src/xcDFT/C16_lda_correlation_potential.f90
+++ b/src/xcDFT/C16_lda_correlation_potential.f90
--- a/src/xcDFT/DIIS_extrapolation.f90
+++ b/src/xcDFT/DIIS_extrapolation.f90
--- a/src/xcDFT/G96_gga_exchange_energy.f90
+++ b/src/xcDFT/G96_gga_exchange_energy.f90
--- a/src/xcDFT/G96_gga_exchange_potential.f90
+++ b/src/xcDFT/G96_gga_exchange_potential.f90
--- a/src/xcDFT/Kohn_Sham.f90
+++ b/src/xcDFT/Kohn_Sham.f90
--- a/src/xcDFT/LF19_lda_correlation_Levy_Zahariev_shift.f90
+++ b/src/xcDFT/LF19_lda_correlation_Levy_Zahariev_shift.f90
--- a/src/xcDFT/LF19_lda_correlation_derivative_discontinuity.f90
+++ b/src/xcDFT/LF19_lda_correlation_derivative_discontinuity.f90
--- a/src/xcDFT/LF19_lda_correlation_energy.f90
+++ b/src/xcDFT/LF19_lda_correlation_energy.f90
--- a/src/xcDFT/LF19_lda_correlation_individual_energy.f90
+++ b/src/xcDFT/LF19_lda_correlation_individual_energy.f90
--- a/src/xcDFT/LF19_lda_correlation_potential.f90
+++ b/src/xcDFT/LF19_lda_correlation_potential.f90
--- a/src/xcDFT/Makefile
+++ b/src/xcDFT/Makefile
@ -24,12 +24,12 @@ $(ODIR)/%.o: %.f90
 $(ODIR)/%.o: %.f
 	$(FC) -c -o $@ $< $(FFLAGS) 

-$(BDIR)/xcDFT: $(OBJ)
+$(BDIR)/eDFT: $(OBJ)
 	$(FC) -o $@ $^ $(FFLAGS) $(LIBS)

 debug: 
-	DEBUG=1 make $(BDIR)/xcDFT
-#DEBUG=1 make clean $(BDIR)/xcDFT
+	DEBUG=1 make $(BDIR)/eDFT
+#DEBUG=1 make clean $(BDIR)/eDFT

 clean:
-	rm -f $(ODIR)/*.o $(BDIR)/xcDFT $(BDIR)/debug
+	rm -f $(ODIR)/*.o $(BDIR)/eDFT $(BDIR)/debug
--- a/src/xcDFT/S51_lda_exchange_energy.f90
+++ b/src/xcDFT/S51_lda_exchange_energy.f90
--- a/src/xcDFT/S51_lda_exchange_potential.f90
+++ b/src/xcDFT/S51_lda_exchange_potential.f90
--- a/src/xcDFT/VWN5_lda_correlation_Levy_Zahariev_shift.f90
+++ b/src/xcDFT/VWN5_lda_correlation_Levy_Zahariev_shift.f90
--- a/src/xcDFT/VWN5_lda_correlation_energy.f90
+++ b/src/xcDFT/VWN5_lda_correlation_energy.f90
--- a/src/xcDFT/VWN5_lda_correlation_individual_energy.f90
+++ b/src/xcDFT/VWN5_lda_correlation_individual_energy.f90
--- a/src/xcDFT/VWN5_lda_correlation_potential.f90
+++ b/src/xcDFT/VWN5_lda_correlation_potential.f90
--- a/src/xcDFT/W38_lda_correlation_Levy_Zahariev_shift.f90
+++ b/src/xcDFT/W38_lda_correlation_Levy_Zahariev_shift.f90
--- a/src/xcDFT/W38_lda_correlation_energy.f90
+++ b/src/xcDFT/W38_lda_correlation_energy.f90
--- a/src/xcDFT/W38_lda_correlation_individual_energy.f90
+++ b/src/xcDFT/W38_lda_correlation_individual_energy.f90
--- a/src/xcDFT/W38_lda_correlation_potential.f90
+++ b/src/xcDFT/W38_lda_correlation_potential.f90
--- a/src/xcDFT/correlation_Levy_Zahariev_shift.f90
+++ b/src/xcDFT/correlation_Levy_Zahariev_shift.f90
--- a/src/xcDFT/correlation_derivative_discontinuity.f90
+++ b/src/xcDFT/correlation_derivative_discontinuity.f90
--- a/src/xcDFT/correlation_energy.f90
+++ b/src/xcDFT/correlation_energy.f90
--- a/src/xcDFT/correlation_individual_energy.f90
+++ b/src/xcDFT/correlation_individual_energy.f90
--- a/src/xcDFT/correlation_potential.f90
+++ b/src/xcDFT/correlation_potential.f90
--- a/src/xcDFT/density.f90
+++ b/src/xcDFT/density.f90
--- a/src/xcDFT/density_matrix.f90
+++ b/src/xcDFT/density_matrix.f90
--- a/src/xcDFT/eDFT.f90
+++ b/src/xcDFT/eDFT.f90
--- a/src/xcDFT/elda_correlation_Levy_Zahariev_shift.f90
+++ b/src/xcDFT/elda_correlation_Levy_Zahariev_shift.f90
--- a/src/xcDFT/elda_correlation_energy.f90
+++ b/src/xcDFT/elda_correlation_energy.f90
--- a/src/xcDFT/elda_correlation_individual_energy.f90
+++ b/src/xcDFT/elda_correlation_individual_energy.f90
--- a/src/xcDFT/elda_correlation_potential.f90
+++ b/src/xcDFT/elda_correlation_potential.f90
--- a/src/xcDFT/electron_number.f90
+++ b/src/xcDFT/electron_number.f90
--- a/src/xcDFT/exchange_energy.f90
+++ b/src/xcDFT/exchange_energy.f90
--- a/src/xcDFT/exchange_potential.f90
+++ b/src/xcDFT/exchange_potential.f90
--- a/src/xcDFT/fock_exchange_energy.f90
+++ b/src/xcDFT/fock_exchange_energy.f90
--- a/src/xcDFT/fock_exchange_potential.f90
+++ b/src/xcDFT/fock_exchange_potential.f90
--- a/src/xcDFT/generate_shell.f90
+++ b/src/xcDFT/generate_shell.f90
--- a/src/xcDFT/gga_correlation_energy.f90
+++ b/src/xcDFT/gga_correlation_energy.f90
--- a/src/xcDFT/gga_correlation_potential.f90
+++ b/src/xcDFT/gga_correlation_potential.f90
--- a/src/xcDFT/gga_exchange_energy.f90
+++ b/src/xcDFT/gga_exchange_energy.f90
--- a/src/xcDFT/gga_exchange_potential.f90
+++ b/src/xcDFT/gga_exchange_potential.f90
--- a/src/xcDFT/gradient_density.f90
+++ b/src/xcDFT/gradient_density.f90
--- a/src/xcDFT/hartree_coulomb.f90
+++ b/src/xcDFT/hartree_coulomb.f90
--- a/src/xcDFT/individual_energy.f90
+++ b/src/xcDFT/individual_energy.f90
--- a/src/xcDFT/lda_correlation_Levy_Zahariev_shift.f90
+++ b/src/xcDFT/lda_correlation_Levy_Zahariev_shift.f90
--- a/src/xcDFT/lda_correlation_derivative_discontinuity.f90
+++ b/src/xcDFT/lda_correlation_derivative_discontinuity.f90
--- a/src/xcDFT/lda_correlation_energy.f90
+++ b/src/xcDFT/lda_correlation_energy.f90
--- a/src/xcDFT/lda_correlation_individual_energy.f90
+++ b/src/xcDFT/lda_correlation_individual_energy.f90
--- a/src/xcDFT/lda_correlation_potential.f90
+++ b/src/xcDFT/lda_correlation_potential.f90
--- a/src/xcDFT/lda_exchange_energy.f90
+++ b/src/xcDFT/lda_exchange_energy.f90
--- a/src/xcDFT/lda_exchange_potential.f90
+++ b/src/xcDFT/lda_exchange_potential.f90
--- a/src/xcDFT/one_electron_density.f90
+++ b/src/xcDFT/one_electron_density.f90
--- a/src/xcDFT/orthogonalization_matrix.f90
+++ b/src/xcDFT/orthogonalization_matrix.f90
--- a/src/xcDFT/print_KS.f90
+++ b/src/xcDFT/print_KS.f90
--- a/src/xcDFT/print_individual_energy.f90
+++ b/src/xcDFT/print_individual_energy.f90
--- a/src/xcDFT/quadrature_grid.f90
+++ b/src/xcDFT/quadrature_grid.f90
--- a/src/xcDFT/read_grid.f90
+++ b/src/xcDFT/read_grid.f90
--- a/src/xcDFT/read_options.f90
+++ b/src/xcDFT/read_options.f90
--- a/src/xcDFT/select_rung.f90
+++ b/src/xcDFT/select_rung.f90
--- a/src/xcDFT/utils.f90
+++ b/src/xcDFT/utils.f90
--- a/src/xcDFT/wrap_lapack.f90
+++ b/src/xcDFT/wrap_lapack.f90
--- a/src/xcDFT/dft_grid.f
+++ b/src/xcDFT/dft_grid.f