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https://github.com/pfloos/quack
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print_UG0T0.f90
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d922666173
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@ -1,5 +1,5 @@
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# RHF UHF KS MOM
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F T F F
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T F F F
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# MP2* MP3 MP2-F12
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F F F
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# CCD pCCD DCD CCSD CCSD(T)
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@ -1,5 +1,5 @@
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# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess level_shift stability
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256 0.0000001 T 5 2 1 T 0.0 F
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256 0.0000001 T 5 2 1 F 0.0 F
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# MP:
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# CC: maxSCF thresh DIIS n_diis
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@ -234,7 +234,7 @@ subroutine UG0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn, &
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! call matout(nBas,1,SigX)
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! call matout(nBas,1,Vxc)
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call matout(nBas,1,eG0T0(:,1))
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! call matout(nBas,1,eG0T0(:,1))
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else
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eG0T0(:,:) = eHF(:,:) + SigX(:,:) + SigT(:,:) - Vxc(:,:)
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@ -252,20 +252,20 @@ subroutine UG0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn, &
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ispin = 1
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iblock = 1
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!call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, &
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! nPab,nHaa,nHab,nHbb,nHab,1d0,eG0T0,ERI_aaaa, &
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! ERI_aabb,ERI_bbbb,Omega1ab,X1ab,Y1ab, &
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! Omega2ab,X2ab,Y2ab,EcRPA(ispin))
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call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, &
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nPab,nHaa,nHab,nHbb,nHab,1d0,eG0T0,ERI_aaaa, &
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ERI_aabb,ERI_bbbb,Omega1ab,X1ab,Y1ab, &
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Omega2ab,X2ab,Y2ab,EcRPA(ispin))
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!alpha-alpha block
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ispin = 2
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iblock = 2
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!call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, &
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! nPaa,nHaa,nHab,nHbb,nHaa,1d0,eG0T0,ERI_aaaa, &
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! ERI_aabb,ERI_bbbb,Omega1aa,X1aa,Y1aa, &
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! Omega2aa,X2aa,Y2aa,EcRPA(ispin))
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call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, &
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nPaa,nHaa,nHab,nHbb,nHaa,1d0,eG0T0,ERI_aaaa, &
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ERI_aabb,ERI_bbbb,Omega1aa,X1aa,Y1aa, &
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Omega2aa,X2aa,Y2aa,EcRPA(ispin))
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Ecaa = EcRPA(2)
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@ -273,17 +273,17 @@ subroutine UG0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn, &
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iblock = 3
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!call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, &
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! nPbb,nHaa,nHab,nHbb,nHbb,1d0,eG0T0,ERI_aaaa, &
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! ERI_aabb,ERI_bbbb,Omega1bb,X1bb,Y1bb, &
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! Omega2bb,X2bb,Y2bb,EcRPA(ispin))
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call unrestricted_linear_response_pp(iblock,TDA,nBas,nC,nO,nV,nR,nPaa,nPab,nPbb, &
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nPbb,nHaa,nHab,nHbb,nHbb,1d0,eG0T0,ERI_aaaa, &
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ERI_aabb,ERI_bbbb,Omega1bb,X1bb,Y1bb, &
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Omega2bb,X2bb,Y2bb,EcRPA(ispin))
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Ecbb = EcRPA(2)
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EcRPA(2) = Ecaa + Ecbb
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EcRPA(1) = EcRPA(1) - EcRPA(2)
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EcRPA(2) = 3d0*EcRPA(2)
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! call print_G0T0(nBas,nO,eHF,ENuc,ERHF,SigT,Z,eG0T0,EcGM,EcRPA)
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call print_UG0T0(nBas,nO,eHF,ENuc,EUHF,SigT,Z,eG0T0,EcGM,EcRPA)
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! Free memory
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69
src/GT/print_UG0T0.f90
Normal file
69
src/GT/print_UG0T0.f90
Normal file
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@ -0,0 +1,69 @@
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subroutine print_UG0T0(nBas,nO,eHF,ENuc,EUHF,SigT,Z,eGT,EcGM,EcRPA)
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! Print one-electron energies and other stuff for UG0T0
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implicit none
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include 'parameters.h'
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integer,intent(in) :: nBas
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integer,intent(in) :: nO(nspin)
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: EUHF
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double precision,intent(in) :: EcGM
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double precision,intent(in) :: EcRPA(nspin)
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double precision,intent(in) :: eHF(nBas,nspin)
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double precision,intent(in) :: SigT(nBas,nspin)
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double precision,intent(in) :: Z(nBas,nspin)
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double precision,intent(in) :: eGT(nBas,nspin)
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integer :: p
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integer :: ispin
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double precision :: HOMO(nspin)
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double precision :: LUMO(nspin)
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double precision :: Gap(nspin)
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! HOMO and LUMO
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do ispin=1,nspin
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if(nO(ispin) > 0) then
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HOMO(ispin) = eGT(nO(ispin),ispin)
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LUMO(ispin) = eGT(nO(ispin)+1,ispin)
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Gap(ispin) = LUMO(ispin) - HOMO(ispin)
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else
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HOMO(ispin) = 0d0
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LUMO(ispin) = eGT(1,ispin)
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Gap(ispin) = 0d0
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end if
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end do
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! Dump results
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)' Unrestricted one-shot G0T0 calculation (T-matrix self-energy) '
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X)') &
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'|','#','|','e_HF (eV)','|','Sigma_T (eV)','|','Z','|','e_QP (eV)','|'
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write(*,*)'-------------------------------------------------------------------------------'
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do p=1,nBas
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write(*,'(A1,I3,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1,2F15.6,A1)') &
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'|',p,'|',eHF(p,1)*HaToeV,eHF(p,2)*HaToeV,'|',SigT(p,1)*HaToeV,SigT(p,2)*HaToeV,'|', &
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Z(p,1),Z(p,2),'|',eGT(p,1)*HaToeV,eGT(p,2)*HaToeV,'|'
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enddo
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A50,F15.6,A3)') 'UG0T0 HOMO energy (eV) =',maxval(HOMO(:))*HaToeV,' eV'
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write(*,'(2X,A50,F15.6,A3)') 'UG0T0 LUMO energy (eV) =',minval(LUMO(:))*HaToeV,' eV'
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write(*,'(2X,A50,F15.6,A3)') 'UG0T0 HOMO-LUMO gap (eV) =',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV,' eV'
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A50,F20.10,A3)') ' Tr@ppRPA@UG0T0 correlation energy (singlet) =',EcRPA(1),' au'
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write(*,'(2X,A50,F20.10,A3)') ' Tr@ppRPA@UG0T0 correlation energy (triplet) =',EcRPA(2),' au'
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write(*,'(2X,A50,F20.10,A3)') ' Tr@ppRPA@UG0T0 correlation energy =',EcRPA(1) + EcRPA(2),' au'
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write(*,'(2X,A50,F20.10,A3)') ' Tr@ppRPA@UG0T0 total energy =',ENuc + EUHF + EcRPA(1) + EcRPA(2),' au'
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write(*,'(2X,A50,F20.10,A3)') ' GM@UG0T0 correlation energy =',EcGM,' au'
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write(*,'(2X,A50,F20.10,A3)') ' GM@UG0T0 total energy =',ENuc + EUHF + EcGM,' au'
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)
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end subroutine print_UG0T0
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