mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-27 13:53:29 +01:00
83 lines
3.9 KiB
Fortran
83 lines
3.9 KiB
Fortran
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
|
|
|
|
|