83 lines
3.9 KiB
Fortran
83 lines
3.9 KiB
Fortran
subroutine print_basis_correction
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implicit none
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integer :: istate
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provide mu_average_prov
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if(mu_of_r_potential.EQ."hf")then
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provide ecmd_lda_mu_of_r ecmd_pbe_ueg_mu_of_r
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else if(mu_of_r_potential.EQ."cas_full".or.mu_of_r_potential.EQ."cas_truncated")then
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provide ecmd_lda_mu_of_r ecmd_pbe_ueg_mu_of_r
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provide ecmd_pbe_on_top_mu_of_r ecmd_pbe_on_top_su_mu_of_r
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endif
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print*, ''
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print*, ''
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print*, '****************************************'
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print*, '****************************************'
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print*, 'Basis set correction for WFT using DFT Ecmd functionals'
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print*, 'These functionals are accurate for short-range correlation'
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print*, ''
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print*, 'For more details look at Journal of Chemical Physics 149, 194301 1-15 (2018) '
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print*, ' Journal of Physical Chemistry Letters 10, 2931-2937 (2019) '
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print*, ' Journal of Chemical Physics 152, 174104 (2020) '
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print*, '****************************************'
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print*, '****************************************'
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print*, 'mu_of_r_potential = ',mu_of_r_potential
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if(mu_of_r_potential.EQ."hf")then
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print*, ''
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print*,'Using a HF-like two-body density to define mu(r)'
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print*,'This assumes that HF is a qualitative representation of the wave function '
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print*,'********************************************'
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print*,'Functionals more suited for weak correlation'
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print*,'********************************************'
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print*,'+) LDA Ecmd functional : purely based on the UEG (JCP,149,194301,1-15 (2018)) '
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do istate = 1, N_states
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write(*, '(A29,X,I3,X,A3,X,F16.10)') ' ECMD LDA , state ',istate,' = ',ecmd_lda_mu_of_r(istate)
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enddo
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print*,'+) PBE-UEG Ecmd functional : PBE at mu=0, UEG ontop pair density at large mu (JPCL, 10, 2931-2937 (2019))'
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do istate = 1, N_states
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write(*, '(A29,X,I3,X,A3,X,F16.10)') ' ECMD PBE-UEG , state ',istate,' = ',ecmd_pbe_ueg_mu_of_r(istate)
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enddo
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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
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print*, ''
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print*,'Using a CAS-like two-body density to define mu(r)'
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print*,'This assumes that the CAS is a qualitative representation of the wave function '
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print*,'********************************************'
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print*,'Functionals more suited for weak correlation'
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print*,'********************************************'
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print*,'+) LDA Ecmd functional : purely based on the UEG (JCP,149,194301,1-15 (2018)) '
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do istate = 1, N_states
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write(*, '(A29,X,I3,X,A3,X,F16.10)') ' ECMD LDA , state ',istate,' = ',ecmd_lda_mu_of_r(istate)
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enddo
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print*,'+) PBE-UEG Ecmd functional : PBE at mu=0, UEG ontop pair density at large mu (JPCL, 10, 2931-2937 (2019))'
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do istate = 1, N_states
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write(*, '(A29,X,I3,X,A3,X,F16.10)') ' ECMD PBE-UEG , state ',istate,' = ',ecmd_pbe_ueg_mu_of_r(istate)
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enddo
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print*,''
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print*,'********************************************'
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print*,'********************************************'
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print*,'+) PBE-on-top Ecmd functional : JCP, 152, 174104 (2020) '
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print*,'PBE at mu=0, extrapolated ontop pair density at large mu, usual spin-polarization'
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do istate = 1, N_states
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write(*, '(A29,X,I3,X,A3,X,F16.10)') ' ECMD PBE-OT , state ',istate,' = ',ecmd_pbe_on_top_mu_of_r(istate)
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enddo
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print*,''
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print*,'********************************************'
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print*,'+) PBE-on-top no spin polarization Ecmd functional : JCP, 152, 174104 (2020)'
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print*,'PBE at mu=0, extrapolated ontop pair density at large mu, and ZERO SPIN POLARIZATION'
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do istate = 1, N_states
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write(*, '(A29,X,I3,X,A3,X,F16.10)') ' ECMD SU-PBE-OT , state ',istate,' = ',ecmd_pbe_on_top_su_mu_of_r(istate)
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enddo
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print*,''
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endif
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print*,''
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print*,'**************'
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do istate = 1, N_states
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write(*, '(A29,X,I3,X,A3,X,F16.10)') ' Average mu(r) , state ',istate,' = ',mu_average_prov(istate)
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enddo
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end
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