subroutine print_basis_correction implicit none integer :: istate provide mu_average_prov if(mu_of_r_potential.EQ."hf")then provide ecmd_lda_mu_of_r ecmd_pbe_ueg_mu_of_r else if(mu_of_r_potential.EQ."cas_ful".or.mu_of_r_potential.EQ."cas_truncated")then provide ecmd_lda_mu_of_r ecmd_pbe_ueg_mu_of_r provide ecmd_pbe_on_top_mu_of_r ecmd_pbe_on_top_su_mu_of_r endif print*, '' print*, '' print*, '****************************************' print*, '****************************************' print*, 'Basis set correction for WFT using DFT Ecmd functionals' print*, 'These functionals are accurate for short-range correlation' print*, '' print*, 'For more details look at Journal of Chemical Physics 149, 194301 1-15 (2018) ' print*, ' Journal of Physical Chemistry Letters 10, 2931-2937 (2019) ' print*, ' ???REF SC?' print*, '****************************************' print*, '****************************************' print*, 'mu_of_r_potential = ',mu_of_r_potential if(mu_of_r_potential.EQ."hf")then print*, '' print*,'Using a HF-like two-body density to define mu(r)' print*,'This assumes that HF is a qualitative representation of the wave function ' print*,'********************************************' print*,'Functionals more suited for weak correlation' print*,'********************************************' print*,'+) LDA Ecmd functional : purely based on the UEG (JCP,149,194301,1-15 (2018)) ' do istate = 1, N_states write(*, '(A29,X,I3,X,A3,X,F16.10)') ' ECMD LDA , state ',istate,' = ',ecmd_lda_mu_of_r(istate) enddo print*,'+) PBE-UEG Ecmd functional : PBE at mu=0, UEG ontop pair density at large mu (JPCL, 10, 2931-2937 (2019))' do istate = 1, N_states write(*, '(A29,X,I3,X,A3,X,F16.10)') ' ECMD PBE-UEG , state ',istate,' = ',ecmd_pbe_ueg_mu_of_r(istate) enddo else if(mu_of_r_potential.EQ."cas_ful".or.mu_of_r_potential.EQ."cas_truncated".or.mu_of_r_potential.EQ."pure_act")then print*, '' print*,'Using a CAS-like two-body density to define mu(r)' print*,'This assumes that the CAS is a qualitative representation of the wave function ' print*,'********************************************' print*,'Functionals more suited for weak correlation' print*,'********************************************' print*,'+) LDA Ecmd functional : purely based on the UEG (JCP,149,194301,1-15 (2018)) ' do istate = 1, N_states write(*, '(A29,X,I3,X,A3,X,F16.10)') ' ECMD LDA , state ',istate,' = ',ecmd_lda_mu_of_r(istate) enddo print*,'+) PBE-UEG Ecmd functional : PBE at mu=0, UEG ontop pair density at large mu (JPCL, 10, 2931-2937 (2019))' do istate = 1, N_states write(*, '(A29,X,I3,X,A3,X,F16.10)') ' ECMD PBE-UEG , state ',istate,' = ',ecmd_pbe_ueg_mu_of_r(istate) enddo print*,'' print*,'********************************************' print*,'********************************************' print*,'+) PBE-on-top Ecmd functional : (??????? REF-SCF ??????????)' print*,'PBE at mu=0, extrapolated ontop pair density at large mu, usual spin-polarization' do istate = 1, N_states write(*, '(A29,X,I3,X,A3,X,F16.10)') ' ECMD PBE-OT , state ',istate,' = ',ecmd_pbe_on_top_mu_of_r(istate) enddo print*,'' print*,'********************************************' print*,'+) PBE-on-top no spin polarization Ecmd functional : (??????? REF-SCF ??????????)' print*,'PBE at mu=0, extrapolated ontop pair density at large mu, and ZERO SPIN POLARIZATION' do istate = 1, N_states write(*, '(A29,X,I3,X,A3,X,F16.10)') ' ECMD SU-PBE-OT , state ',istate,' = ',ecmd_pbe_on_top_su_mu_of_r(istate) enddo print*,'' endif print*,'' print*,'**************' do istate = 1, N_states write(*, '(A29,X,I3,X,A3,X,F16.10)') ' Average mu(r) , state ',istate,' = ',mu_average_prov(istate) enddo end