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https://github.com/pfloos/quack
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evUGT not working yet
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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 F 0.0 F
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256 0.0000001 T 5 2 1 T 0.0 F
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# MP:
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# CC: maxSCF thresh DIIS n_diis
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@ -81,8 +81,7 @@ subroutine evUGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE, &
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write(*,*)
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write(*,*)'************************************************'
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write(*,*)'| One-shot G0T0 calculation |'
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write(*,*)'| *** Unrestricted version *** |'
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write(*,*)'| Self-consistent evUGT calculation |'
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write(*,*)'************************************************'
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write(*,*)
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@ -161,10 +160,7 @@ subroutine evUGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE, &
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ERI_aabb,ERI_bbbb,Omega1ab,X1ab,Y1ab, &
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Omega2ab,X2ab,Y2ab,EcRPA(ispin))
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! EcRPA(ispin) = 1d0*EcRPA(ispin)
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call print_excitation('pp-RPA (N+2)',iblock,nPab,Omega1ab(:))
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call print_excitation('pp-RPA (N-2)',iblock,nHab,Omega2ab(:))
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! EcRPA(ispin) = 1d0*EcRPA(ispin)
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!----------------------------------------------
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! alpha-alpha block
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@ -181,10 +177,7 @@ subroutine evUGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE, &
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Omega2aa,X2aa,Y2aa,EcRPA(ispin))
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! EcRPA(ispin) = 2d0*EcRPA(ispin)
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! EcRPA(ispin) = 3d0*EcRPA(ispin)
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call print_excitation('pp-RPA (N+2)',iblock,nPaa,Omega1aa(:))
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call print_excitation('pp-RPA (N-2)',iblock,nHaa,Omega2aa(:))
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! EcRPA(ispin) = 3d0*EcRPA(ispin)
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!----------------------------------------------
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! beta-beta block
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@ -201,10 +194,7 @@ subroutine evUGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE, &
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Omega2bb,X2bb,Y2bb,EcRPA(ispin))
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! EcRPA(ispin) = 2d0*EcRPA(ispin)
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! EcRPA(ispin) = 3d0*EcRPA(ispin)
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call print_excitation('pp-RPA (N+2)',iblock,nPbb,Omega1bb(:))
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call print_excitation('pp-RPA (N-2)',iblock,nHbb,Omega2bb(:))
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! EcRPA(ispin) = 3d0*EcRPA(ispin)
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!----------------------------------------------
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! Compute T-matrix version of the self-energy
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@ -269,41 +259,41 @@ subroutine evUGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE, &
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!alpha-beta block
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ispin = 1
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iblock = 3
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! ispin = 1
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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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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 = 4
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! ispin = 2
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! iblock = 4
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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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!beta-beta block
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iblock = 7
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! iblock = 7
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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_evUGT(nBas,nO,eHF,ENuc,EUHF,SigT,Z,eGT,EcGM,EcRPA)
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call print_evUGT(nBas,nO,nSCF,Conv,eHF,ENuc,EUHF,SigT,Z,eGT,EcGM,EcRPA)
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! DIIS extrapolation
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@ -1,4 +1,4 @@
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subroutine print_evUGT(nBas,nO,eHF,ENuc,EUHF,SigT,Z,eGT,EcGM,EcRPA)
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subroutine print_evUGT(nBas,nO,nSCF,Conv,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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@ -7,6 +7,8 @@ subroutine print_evUGT(nBas,nO,eHF,ENuc,EUHF,SigT,Z,eGT,EcGM,EcRPA)
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integer,intent(in) :: nBas
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integer,intent(in) :: nO(nspin)
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integer,intent(in) :: nSCF
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double precision,intent(in) :: Conv
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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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@ -36,9 +38,13 @@ subroutine print_evUGT(nBas,nO,eHF,ENuc,EUHF,SigT,Z,eGT,EcGM,EcRPA)
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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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if(nSCF < 10) then
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write(*,'(1X,A21,I1,A1,I1,A12)')' Self-consistent evG',nSCF,'T',nSCF,' calculation'
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else
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write(*,'(1X,A21,I2,A1,I2,A12)')' Self-consistent evG',nSCF,'T',nSCF,' calculation'
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endif
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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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@ -51,16 +57,20 @@ subroutine print_evUGT(nBas,nO,eHF,ENuc,EUHF,SigT,Z,eGT,EcGM,EcRPA)
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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(*,'(2X,A10,I3)') 'Iteration ',nSCF
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write(*,'(2X,A14,F15.5)')'Convergence = ',Conv
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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(*,'(2X,A50,F15.6,A3)') 'evUGT HOMO energy (eV) =',maxval(HOMO(:))*HaToeV,' eV'
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write(*,'(2X,A50,F15.6,A3)') 'evUGT LUMO energy (eV) =',minval(LUMO(:))*HaToeV,' eV'
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write(*,'(2X,A50,F15.6,A3)') 'evUGT 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@evUGT correlation energy (singlet) =',EcRPA(1),' au'
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write(*,'(2X,A50,F20.10,A3)') ' Tr@ppRPA@evUGT correlation energy (triplet) =',EcRPA(2),' au'
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write(*,'(2X,A50,F20.10,A3)') ' Tr@ppRPA@evUGT correlation energy =',EcRPA(1) + EcRPA(2),' au'
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write(*,'(2X,A50,F20.10,A3)') ' Tr@ppRPA@evUGT total energy =',ENuc + EUHF + EcRPA(1) + EcRPA(2),' au'
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write(*,'(2X,A50,F20.10,A3)') ' GM@evUGT correlation energy =',EcGM,' au'
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write(*,'(2X,A50,F20.10,A3)') ' GM@evUGT total energy =',ENuc + EUHF + EcGM,' au'
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)
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