qp2/plugins/local/basis_correction/print_routine.irp.f

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_full".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*, '                         Journal of Chemical Physics 152, 174104 (2020)             '
 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_full".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 : JCP, 152, 174104 (2020) '
   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 : JCP, 152, 174104 (2020)'
   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