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beginning to introduce a factor 2 in two-rdm
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external/qp2-dependencies
vendored
2
external/qp2-dependencies
vendored
@ -1 +1 @@
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Subproject commit ce14f57b50511825a9fedb096749200779d3f4d4
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Subproject commit f40bde0925808bbec0424b57bfcef1b26473a1c8
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@ -1 +1,3 @@
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change all correlation functionals with the pbe_on_top general
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factor 2 in two-rdm involved in:
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on-top, mu(r), pbe-on-top, sc_basis_corr and so on
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@ -18,7 +18,7 @@ subroutine print_basis_correction
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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*, ' ???REF SC?'
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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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@ -56,14 +56,14 @@ subroutine print_basis_correction
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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 : (??????? REF-SCF ??????????)'
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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 : (??????? REF-SCF ??????????)'
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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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@ -120,7 +120,7 @@ subroutine routine_active_only
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wee_ab(istate) += vijkl * rdmab
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wee_aa(istate) += vijkl * rdmaa
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wee_bb(istate) += vijkl * rdmbb
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wee_tot(istate) += vijkl * rdmtot
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wee_tot(istate) += vijkl * rdmtot
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enddo
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enddo
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@ -2,7 +2,7 @@ program test_2_rdm
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implicit none
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read_wf = .True.
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touch read_wf
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call routine_active_only
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! call routine_active_only
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call routine_full_mos
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end
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@ -4,8 +4,8 @@ subroutine orb_range_2_rdm_openmp(big_array,dim1,norb,list_orb,ispin,u_0,N_st,sz
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BEGIN_DOC
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! if ispin == 1 :: alpha/alpha 2rdm
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! == 2 :: beta /beta 2rdm
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! == 3 :: alpha/beta 2rdm
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! == 4 :: spin traced 2rdm :: aa + bb + 0.5 (ab + ba))
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! == 3 :: alpha/beta + beta/alpha 2rdm
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! == 4 :: spin traced 2rdm :: aa + bb + ab + ba
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!
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! Assumes that the determinants are in psi_det
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!
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