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xcDFT -> eDFT

This commit is contained in:
Pierre-Francois Loos 2019-03-19 11:33:49 +01:00
parent 599182f5e5
commit 3ee4b0855a
69 changed files with 6 additions and 3023 deletions
src
QuAcK
eDFT
AO_values_grid.f90B88_gga_exchange_energy.f90B88_gga_exchange_potential.f90C16_lda_correlation_energy.f90C16_lda_correlation_potential.f90DIIS_extrapolation.f90G96_gga_exchange_energy.f90G96_gga_exchange_potential.f90Kohn_Sham.f90LF19_lda_correlation_Levy_Zahariev_shift.f90LF19_lda_correlation_derivative_discontinuity.f90LF19_lda_correlation_energy.f90LF19_lda_correlation_individual_energy.f90LF19_lda_correlation_potential.f90MakefileS51_lda_exchange_energy.f90S51_lda_exchange_potential.f90VWN5_lda_correlation_Levy_Zahariev_shift.f90VWN5_lda_correlation_energy.f90VWN5_lda_correlation_individual_energy.f90VWN5_lda_correlation_potential.f90W38_lda_correlation_Levy_Zahariev_shift.f90W38_lda_correlation_energy.f90W38_lda_correlation_individual_energy.f90W38_lda_correlation_potential.f90correlation_Levy_Zahariev_shift.f90correlation_derivative_discontinuity.f90correlation_energy.f90correlation_individual_energy.f90correlation_potential.f90density.f90density_matrix.f90eDFT.f90elda_correlation_Levy_Zahariev_shift.f90elda_correlation_energy.f90elda_correlation_individual_energy.f90elda_correlation_potential.f90electron_number.f90exchange_energy.f90exchange_potential.f90fock_exchange_energy.f90fock_exchange_potential.f90generate_shell.f90gga_correlation_energy.f90gga_correlation_potential.f90gga_exchange_energy.f90gga_exchange_potential.f90gradient_density.f90hartree_coulomb.f90individual_energy.f90lda_correlation_Levy_Zahariev_shift.f90lda_correlation_derivative_discontinuity.f90lda_correlation_energy.f90lda_correlation_individual_energy.f90lda_correlation_potential.f90lda_exchange_energy.f90lda_exchange_potential.f90one_electron_density.f90orthogonalization_matrix.f90print_KS.f90print_individual_energy.f90quadrature_grid.f90read_grid.f90read_options.f90select_rung.f90utils.f90wrap_lapack.f90
xcDFT

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@ -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

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@ -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

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