diff --git a/input/molecule b/input/molecule index d8493e9..058d6dd 100644 --- a/input/molecule +++ b/input/molecule @@ -1,4 +1,4 @@ # nAt nEla nElb nCore nRyd - 1 1 1 0 0 + 1 2 1 0 0 # Znuc x y z Li 0.0 0.0 0.0 diff --git a/src/QuAcK/G0W0.f90 b/src/QuAcK/G0W0.f90 index 5438259..bd76850 100644 --- a/src/QuAcK/G0W0.f90 +++ b/src/QuAcK/G0W0.f90 @@ -112,7 +112,7 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, if(SOSEX) call excitation_density_SOSEX(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rhox(:,:,:,ispin)) - call self_energy_correlation_diag(.false.,COHSEX,SOSEX,eta,nBas,nC,nO,nV,nR,nS,eHF, & + call self_energy_correlation_diag(COHSEX,SOSEX,eta,nBas,nC,nO,nV,nR,nS,eHF, & Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),EcGM,SigC) ! Compute renormalization factor diff --git a/src/QuAcK/UG0W0.f90 b/src/QuAcK/UG0W0.f90 new file mode 100644 index 0000000..b71122b --- /dev/null +++ b/src/QuAcK/UG0W0.f90 @@ -0,0 +1,256 @@ +subroutine UG0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,evDyn, & + singlet_manifold,triplet_manifold,linearize,eta,nBas,nC,nO,nV,nR,nS, & + ENuc,EUHF,Hc,ERI_aa,ERI_ab,ERI_bb,PHF,cHF,eHF,eGW) + +! Perform unrestricted G0W0 calculation + + implicit none + include 'parameters.h' + include 'quadrature.h' + +! Input variables + + logical,intent(in) :: doACFDT + logical,intent(in) :: exchange_kernel + logical,intent(in) :: doXBS + logical,intent(in) :: COHSEX + logical,intent(in) :: BSE + logical,intent(in) :: TDA_W + logical,intent(in) :: TDA + logical,intent(in) :: dBSE + logical,intent(in) :: dTDA + logical,intent(in) :: evDyn + logical,intent(in) :: singlet_manifold + logical,intent(in) :: triplet_manifold + logical,intent(in) :: linearize + double precision,intent(in) :: eta + + integer,intent(in) :: nBas + integer,intent(in) :: nC(nspin) + integer,intent(in) :: nO(nspin) + integer,intent(in) :: nV(nspin) + integer,intent(in) :: nR(nspin) + integer,intent(in) :: nS(nspin) + double precision,intent(in) :: ENuc + double precision,intent(in) :: EUHF + double precision,intent(in) :: eHF(nBas,nspin) + double precision,intent(in) :: cHF(nBas,nBas,nspin) + double precision,intent(in) :: PHF(nBas,nBas,nspin) + double precision,intent(in) :: Hc(nBas,nBas,nspin) + double precision,intent(in) :: ERI_aa(nBas,nBas,nBas,nBas) + double precision,intent(in) :: ERI_ab(nBas,nBas,nBas,nBas) + double precision,intent(in) :: ERI_bb(nBas,nBas,nBas,nBas) + +! Local variables + + logical :: print_W = .true. + integer :: ispin + integer :: iblock + integer :: bra + integer :: ket + integer :: nSa + integer :: nSb + integer :: nSt + double precision :: EcRPA(nspin) + double precision :: EcBSE(nspin) + double precision :: EcAC(nspin) + double precision,allocatable :: SigC(:,:) + double precision,allocatable :: Z(:,:) + double precision,allocatable :: Omega(:) + double precision,allocatable :: XpY_a(:,:) + double precision,allocatable :: XpY_b(:,:) + double precision,allocatable :: XmY_a(:,:) + double precision,allocatable :: XmY_b(:,:) + double precision,allocatable :: rho(:,:,:,:) + + double precision,allocatable :: eGWlin(:,:) + +! Output variables + + double precision :: eGW(nBas,nspin) + +! Hello world + + write(*,*) + write(*,*)'************************************************' + write(*,*)'| One-shot G0W0 calculation |' + write(*,*)'| *** Unrestricted version *** |' + write(*,*)'************************************************' + write(*,*) + +! Initialization + + EcRPA(:) = 0d0 + +! COHSEX approximation + + if(COHSEX) write(*,*) 'COHSEX approximation activated!' + write(*,*) + +! TDA for W + + if(TDA_W) write(*,*) 'Tamm-Dancoff approximation for dynamic screening!' + write(*,*) + +! TDA + + if(TDA) write(*,*) 'Tamm-Dancoff approximation activated!' + write(*,*) + +! Memory allocation + + nSa = nS(1) + nSb = nS(2) + nSt = nSa + nSb + + allocate(SigC(nBas,nspin),Z(nBas,nspin),Omega(nSt),XpY_a(nSa,nSa),XpY_b(nSb,nSb),XmY_a(nSa,nSa),XmY_b(nSb,nSb), & + rho(nBas,nBas,nSt,nspin),eGWlin(nBas,nspin)) + +! Compute linear response + +!---------------------------------------------- +! alpha-alpha block +!---------------------------------------------- + + ispin = 1 + iblock = 3 + + call linear_response(iblock,.true.,TDA_W,.false.,eta,nBas,nC(ispin),nO(ispin),nV(ispin),nR(ispin),nSa,1d0, & + eHF(:,ispin),ERI_aa,rho(:,:,1:nSa,ispin),EcRPA(ispin),Omega(1:nSa),XpY_a,XmY_a) + + if(print_W) call print_excitation('RPA@HF alpha',iblock,nSa,Omega(1:nSa)) + +!---------------------------------------------- +! alpha-beta block +!---------------------------------------------- + + ispin = 2 + iblock = 3 + + call linear_response(iblock,.true.,TDA_W,.false.,eta,nBas,nC(ispin),nO(ispin),nV(ispin),nR(ispin),nSb,1d0, & + eHF(:,ispin),ERI_bb,rho(:,:,nSa+1:nSt,ispin),EcRPA(ispin),Omega(nSa+1:nSt),XpY_b,XmY_b) + + if(print_W) call print_excitation('RPA@HF beta ',iblock,nSb,Omega(nSa+1:nSt)) + +!---------------------------------------------- +! Excitation densities for alpha self-energy +!---------------------------------------------- + + call unrestricted_excitation_density(nBas,nC,nO,nR,nSa,nSb,nSt,ERI_aa,ERI_ab,ERI_bb,XpY_a,XpY_b,rho) + +!---------------------- +! Compute self-energy +!---------------------- + + call unrestricted_self_energy_correlation_diag(eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,eHF,Omega,rho,SigC) + +! Compute renormalization factor + +! call renormalization_factor(COHSEX,SOSEX,eta,nBas,nC,nO,nV,nR,nS,eHF, & +! Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),Z(:)) + +! Solve the quasi-particle equation + Z(:,:) = 1d0 + eGWlin(:,:) = eHF(:,:) + Z(:,:)*SigC(:,:) + + if(linearize) then + + write(*,*) ' *** Quasiparticle energies obtained by linearization *** ' + write(*,*) + + eGW(:,:) = eGWlin(:,:) + + else + + ! Find graphical solution of the QP equation + +! do is=1,nspin +! call QP_graph(nBas,nC(:,is),nO(:,is),nV(:,is),nR(:,is),nS(:,is),eta,eHF(:,is),Omega(:,is), & +! rho(:,:,:,ispin),eGWlin(:,is),eGW(:,is)) +! end do + + end if + +! Dump results + + do ispin=1,nspin + call print_G0W0(nBas,nO(ispin),eHF(:,ispin),ENuc,EUHF,SigC(:,ispin),Z(:,ispin),eGW(:,ispin),EcRPA(ispin)) + end do + +! Compute the RPA correlation energy + +! call linear_response(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI, & +! rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin)) + + write(*,*) + write(*,*)'-------------------------------------------------------------------------------' + write(*,'(2X,A50,F20.10)') 'Tr@RPA@G0W0 correlation energy (singlet) =',EcRPA(1) + write(*,'(2X,A50,F20.10)') 'Tr@RPA@G0W0 correlation energy (triplet) =',EcRPA(2) + write(*,'(2X,A50,F20.10)') 'Tr@RPA@G0W0 correlation energy =',EcRPA(1) + EcRPA(2) + write(*,'(2X,A50,F20.10)') 'Tr@RPA@G0W0 total energy =',ENuc + EUHF + EcRPA(1) + EcRPA(2) + write(*,*)'-------------------------------------------------------------------------------' + write(*,*) + +! Perform BSE calculation + +! if(BSE) then + +! call Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,singlet_manifold,triplet_manifold,eta, & +! nBas,nC,nO,nV,nR,nS,ERI,eHF,eGW,Omega,XpY,XmY,rho,EcRPA,EcBSE) + +! if(exchange_kernel) then +! +! EcRPA(1) = 0.5d0*EcRPA(1) +! EcRPA(2) = 1.5d0*EcRPA(1) +! +! end if + +! write(*,*) +! write(*,*)'-------------------------------------------------------------------------------' +! write(*,'(2X,A50,F20.10)') 'Tr@BSE@G0W0 correlation energy (singlet) =',EcBSE(1) +! write(*,'(2X,A50,F20.10)') 'Tr@BSE@G0W0 correlation energy (triplet) =',EcBSE(2) +! write(*,'(2X,A50,F20.10)') 'Tr@BSE@G0W0 correlation energy =',EcBSE(1) + EcBSE(2) +! write(*,'(2X,A50,F20.10)') 'Tr@BSE@G0W0 total energy =',ENuc + EUHF + EcBSE(1) + EcBSE(2) +! write(*,*)'-------------------------------------------------------------------------------' +! write(*,*) + +! Compute the BSE correlation energy via the adiabatic connection + +! if(doACFDT) then + +! write(*,*) '------------------------------------------------------' +! write(*,*) 'Adiabatic connection version of BSE correlation energy' +! write(*,*) '------------------------------------------------------' +! write(*,*) + +! if(doXBS) then + +! write(*,*) '*** scaled screening version (XBS) ***' +! write(*,*) + +! end if + +! call ACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,singlet_manifold,triplet_manifold,eta, & +! nBas,nC,nO,nV,nR,nS,ERI,eHF,eGW,Omega,XpY,XmY,rho,EcAC) + +! if(exchange_kernel) then +! +! EcAC(1) = 0.5d0*EcAC(1) +! EcAC(2) = 1.5d0*EcAC(1) +! +! end if + +! write(*,*) +! write(*,*)'-------------------------------------------------------------------------------' +! write(*,'(2X,A50,F20.10)') 'AC@BSE@G0W0 correlation energy (singlet) =',EcAC(1) +! write(*,'(2X,A50,F20.10)') 'AC@BSE@G0W0 correlation energy (triplet) =',EcAC(2) +! write(*,'(2X,A50,F20.10)') 'AC@BSE@G0W0 correlation energy =',EcAC(1) + EcAC(2) +! write(*,'(2X,A50,F20.10)') 'AC@BSE@G0W0 total energy =',ENuc + EUHF + EcAC(1) + EcAC(2) +! write(*,*)'-------------------------------------------------------------------------------' +! write(*,*) + +! end if + +! end if + +end subroutine UG0W0 diff --git a/src/QuAcK/evGW.f90 b/src/QuAcK/evGW.f90 index 08e8ec3..625c1fa 100644 --- a/src/QuAcK/evGW.f90 +++ b/src/QuAcK/evGW.f90 @@ -140,14 +140,14 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE if(G0W) then - call self_energy_correlation_diag(.false.,COHSEX,SOSEX,eta,nBas,nC,nO,nV,nR,nS,eHF, & + call self_energy_correlation_diag(COHSEX,SOSEX,eta,nBas,nC,nO,nV,nR,nS,eHF, & Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),EcGM,SigC) call renormalization_factor(COHSEX,SOSEX,eta,nBas,nC,nO,nV,nR,nS,eHF, & Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),Z(:)) else - call self_energy_correlation_diag(.false.,COHSEX,SOSEX,eta,nBas,nC,nO,nV,nR,nS,eGW, & + call self_energy_correlation_diag(COHSEX,SOSEX,eta,nBas,nC,nO,nV,nR,nS,eGW, & Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),EcGM,SigC) call renormalization_factor(COHSEX,SOSEX,eta,nBas,nC,nO,nV,nR,nS,eGW, & Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),Z(:)) diff --git a/src/QuAcK/print_UG0W0.f90 b/src/QuAcK/print_UG0W0.f90 new file mode 100644 index 0000000..b73e886 --- /dev/null +++ b/src/QuAcK/print_UG0W0.f90 @@ -0,0 +1,46 @@ +subroutine print_UG0W0(nBas,nO,e,ENuc,EHF,SigmaC,Z,eGW,EcRPA) + +! Print one-electron energies and other stuff for G0W0 + + implicit none + include 'parameters.h' + + integer,intent(in) :: nBas,nO + double precision,intent(in) :: ENuc + double precision,intent(in) :: EHF + double precision,intent(in) :: EcRPA + double precision,intent(in) :: e(nBas),SigmaC(nBas),Z(nBas),eGW(nBas) + + integer :: x,HOMO,LUMO + double precision :: Gap + +! HOMO and LUMO + + HOMO = nO + LUMO = HOMO + 1 + Gap = eGW(LUMO)-eGW(HOMO) + +! Dump results + + write(*,*)'-------------------------------------------------------------------------------' + write(*,*)' One-shot G0W0 calculation' + write(*,*)'-------------------------------------------------------------------------------' + write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X)') & + '|','#','|','e_HF (eV)','|','Sigma_c (eV)','|','Z','|','e_QP (eV)','|' + write(*,*)'-------------------------------------------------------------------------------' + + do x=1,nBas + write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') & + '|',x,'|',e(x)*HaToeV,'|',SigmaC(x)*HaToeV,'|',Z(x),'|',eGW(x)*HaToeV,'|' + enddo + + write(*,*)'-------------------------------------------------------------------------------' + write(*,'(2X,A30,F15.6)') 'G0W0 HOMO energy (eV):',eGW(HOMO)*HaToeV + write(*,'(2X,A30,F15.6)') 'G0W0 LUMO energy (eV):',eGW(LUMO)*HaToeV + write(*,'(2X,A30,F15.6)') 'G0W0 HOMO-LUMO gap (eV):',Gap*HaToeV + write(*,*)'-------------------------------------------------------------------------------' + write(*,*) + +end subroutine print_UG0W0 + + diff --git a/src/QuAcK/self_energy_correlation.f90 b/src/QuAcK/self_energy_correlation.f90 index 0f29b3a..5baccea 100644 --- a/src/QuAcK/self_energy_correlation.f90 +++ b/src/QuAcK/self_energy_correlation.f90 @@ -39,12 +39,8 @@ subroutine self_energy_correlation(COHSEX,SOSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega, do x=nC+1,nBas-nR do y=nC+1,nBas-nR do i=nC+1,nO - jb = 0 - do j=nC+1,nO - do b=nO+1,nBas-nR - jb = jb + 1 - SigC(x,y) = SigC(x,y) + 4d0*rho(x,i,jb)*rho(y,i,jb)/Omega(jb) - enddo + do jb=1,nS + SigC(x,y) = SigC(x,y) + 4d0*rho(x,i,jb)*rho(y,i,jb)/Omega(jb) enddo enddo enddo @@ -55,12 +51,8 @@ subroutine self_energy_correlation(COHSEX,SOSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega, do x=nC+1,nBas-nR do y=nC+1,nBas-nR do p=nC+1,nBas-nR - jb = 0 - do j=nC+1,nO - do b=nO+1,nBas-nR - jb = jb + 1 - SigC(x,y) = SigC(x,y) - 2d0*rho(x,p,jb)*rho(y,p,jb)/Omega(jb) - enddo + do jb=1,nS + SigC(x,y) = SigC(x,y) - 2d0*rho(x,p,jb)*rho(y,p,jb)/Omega(jb) enddo enddo enddo @@ -78,13 +70,9 @@ subroutine self_energy_correlation(COHSEX,SOSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega, do x=nC+1,nBas-nR do y=nC+1,nBas-nR do i=nC+1,nO - jb = 0 - do j=nC+1,nO - do b=nO+1,nBas-nR - jb = jb + 1 - eps = e(x) - e(i) + Omega(jb) - SigC(x,y) = SigC(x,y) + 2d0*rho(x,i,jb)*rho(y,i,jb)*eps/(eps**2 + eta**2) - enddo + do jb=1,nS + eps = e(x) - e(i) + Omega(jb) + SigC(x,y) = SigC(x,y) + 2d0*rho(x,i,jb)*rho(y,i,jb)*eps/(eps**2 + eta**2) enddo enddo enddo @@ -95,13 +83,9 @@ subroutine self_energy_correlation(COHSEX,SOSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega, do x=nC+1,nBas-nR do y=nC+1,nBas-nR do a=nO+1,nBas-nR - jb = 0 - do j=nC+1,nO - do b=nO+1,nBas-nR - jb = jb + 1 - eps = e(x) - e(a) - Omega(jb) - SigC(x,y) = SigC(x,y) + 2d0*rho(x,a,jb)*rho(y,a,jb)*eps/(eps**2 + eta**2) - enddo + do jb=1,nS + eps = e(x) - e(a) - Omega(jb) + SigC(x,y) = SigC(x,y) + 2d0*rho(x,a,jb)*rho(y,a,jb)*eps/(eps**2 + eta**2) enddo enddo enddo @@ -114,13 +98,9 @@ subroutine self_energy_correlation(COHSEX,SOSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega, do x=nC+1,nBas-nR do y=nC+1,nBas-nR do i=nC+1,nO - jb = 0 - do j=nC+1,nO - do b=nO+1,nBas-nR - jb = jb + 1 - eps = e(x) - e(i) + Omega(jb) - SigC(x,y) = SigC(x,y) - rho(x,i,jb)*rhox(y,i,jb)*eps/(eps**2 + eta**2) - enddo + do jb=1,nS + eps = e(x) - e(i) + Omega(jb) + SigC(x,y) = SigC(x,y) - rho(x,i,jb)*rhox(y,i,jb)*eps/(eps**2 + eta**2) enddo enddo enddo @@ -131,13 +111,9 @@ subroutine self_energy_correlation(COHSEX,SOSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega, do x=nC+1,nBas-nR do y=nC+1,nBas-nR do a=nO+1,nBas-nR - jb = 0 - do j=nC+1,nO - do b=nO+1,nBas-nR - jb = jb + 1 - eps = e(x) - e(a) - Omega(jb) - SigC(x,y) = SigC(x,y) - rho(x,a,jb)*rhox(y,a,jb)*eps/(eps**2 + eta**2) - enddo + do jb=1,nS + eps = e(x) - e(a) - Omega(jb) + SigC(x,y) = SigC(x,y) - rho(x,a,jb)*rhox(y,a,jb)*eps/(eps**2 + eta**2) enddo enddo enddo diff --git a/src/QuAcK/self_energy_correlation_diag.f90 b/src/QuAcK/self_energy_correlation_diag.f90 index c44d27f..03afb7a 100644 --- a/src/QuAcK/self_energy_correlation_diag.f90 +++ b/src/QuAcK/self_energy_correlation_diag.f90 @@ -1,4 +1,4 @@ -subroutine self_energy_correlation_diag(unrestricted,COHSEX,SOSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,rhox,EcGM,SigC) +subroutine self_energy_correlation_diag(COHSEX,SOSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,rhox,EcGM,SigC) ! Compute diagonal of the correlation part of the self-energy @@ -7,7 +7,6 @@ subroutine self_energy_correlation_diag(unrestricted,COHSEX,SOSEX,eta,nBas,nC,nO ! Input variables - logical,intent(in) :: unrestricted logical,intent(in) :: COHSEX logical,intent(in) :: SOSEX double precision,intent(in) :: eta @@ -24,7 +23,7 @@ subroutine self_energy_correlation_diag(unrestricted,COHSEX,SOSEX,eta,nBas,nC,nO ! Local variables - integer :: i,j,a,b,p,q,jb + integer :: i,a,p,q,jb double precision :: eps double precision,external :: SigC_dcgw @@ -47,12 +46,8 @@ subroutine self_energy_correlation_diag(unrestricted,COHSEX,SOSEX,eta,nBas,nC,nO do p=nC+1,nBas-nR do i=nC+1,nO - jb = 0 - do j=nC+1,nO - do b=nO+1,nBas-nR - jb = jb + 1 - SigC(p) = SigC(p) + 4d0*rho(p,i,jb)**2/Omega(jb) - end do + do jb=1,nS + SigC(p) = SigC(p) + 4d0*rho(p,i,jb)**2/Omega(jb) end do end do end do @@ -61,12 +56,8 @@ subroutine self_energy_correlation_diag(unrestricted,COHSEX,SOSEX,eta,nBas,nC,nO do p=nC+1,nBas-nR do q=nC+1,nBas-nR - jb = 0 - do j=nC+1,nO - do b=nO+1,nBas-nR - jb = jb + 1 - SigC(p) = SigC(p) - 2d0*rho(p,q,jb)**2/Omega(jb) - end do + do jb=1,nS + SigC(p) = SigC(p) - 2d0*rho(p,q,jb)**2/Omega(jb) end do end do end do @@ -88,13 +79,9 @@ subroutine self_energy_correlation_diag(unrestricted,COHSEX,SOSEX,eta,nBas,nC,nO do p=nC+1,nBas-nR do i=nC+1,nO - jb = 0 - do j=nC+1,nO - do b=nO+1,nBas-nR - jb = jb + 1 - eps = e(p) - e(i) + Omega(jb) - SigC(p) = SigC(p) - rho(p,i,jb)*rhox(p,i,jb)*eps/(eps**2 + eta**2) - end do + do jb=1,nS + eps = e(p) - e(i) + Omega(jb) + SigC(p) = SigC(p) - rho(p,i,jb)*rhox(p,i,jb)*eps/(eps**2 + eta**2) end do end do end do @@ -103,13 +90,9 @@ subroutine self_energy_correlation_diag(unrestricted,COHSEX,SOSEX,eta,nBas,nC,nO do p=nC+1,nBas-nR do a=nO+1,nBas-nR - jb = 0 - do j=nC+1,nO - do b=nO+1,nBas-nR - jb = jb + 1 - eps = e(p) - e(a) - Omega(jb) - SigC(p) = SigC(p) - rho(p,a,jb)*rhox(p,a,jb)*eps/(eps**2 + eta**2) - end do + do jb=1,nS + eps = e(p) - e(a) - Omega(jb) + SigC(p) = SigC(p) - rho(p,a,jb)*rhox(p,a,jb)*eps/(eps**2 + eta**2) end do end do end do @@ -118,13 +101,9 @@ subroutine self_energy_correlation_diag(unrestricted,COHSEX,SOSEX,eta,nBas,nC,nO do i=nC+1,nO do a=nO+1,nBas-nR - jb = 0 - do j=nC+1,nO - do b=nO+1,nBas-nR - jb = jb + 1 - eps = e(a) - e(i) + Omega(jb) - EcGM = EcGM + rho(a,i,jb)*rhox(a,i,jb)*eps/(eps**2 + eta**2) - end do + do jb=1,nS + eps = e(a) - e(i) + Omega(jb) + EcGM = EcGM + rho(a,i,jb)*rhox(a,i,jb)*eps/(eps**2 + eta**2) end do end do end do @@ -139,13 +118,9 @@ subroutine self_energy_correlation_diag(unrestricted,COHSEX,SOSEX,eta,nBas,nC,nO do p=nC+1,nBas-nR do i=nC+1,nO - jb = 0 - do j=nC+1,nO - do b=nO+1,nBas-nR - jb = jb + 1 - eps = e(p) - e(i) + Omega(jb) - SigC(p) = SigC(p) + 2d0*rho(p,i,jb)**2*eps/(eps**2 + eta**2) - end do + do jb=1,nS + eps = e(p) - e(i) + Omega(jb) + SigC(p) = SigC(p) + 2d0*rho(p,i,jb)**2*eps/(eps**2 + eta**2) end do end do end do @@ -154,13 +129,9 @@ subroutine self_energy_correlation_diag(unrestricted,COHSEX,SOSEX,eta,nBas,nC,nO do p=nC+1,nBas-nR do a=nO+1,nBas-nR - jb = 0 - do j=nC+1,nO - do b=nO+1,nBas-nR - jb = jb + 1 - eps = e(p) - e(a) - Omega(jb) - SigC(p) = SigC(p) + 2d0*rho(p,a,jb)**2*eps/(eps**2 + eta**2) - end do + do jb=1,nS + eps = e(p) - e(a) - Omega(jb) + SigC(p) = SigC(p) + 2d0*rho(p,a,jb)**2*eps/(eps**2 + eta**2) end do end do end do @@ -170,26 +141,13 @@ subroutine self_energy_correlation_diag(unrestricted,COHSEX,SOSEX,eta,nBas,nC,nO EcGM = 0d0 do i=nC+1,nO do a=nO+1,nBas-nR - jb = 0 - do j=nC+1,nO - do b=nO+1,nBas-nR - jb = jb + 1 - eps = e(a) - e(i) + Omega(jb) - EcGM = EcGM - 2d0*rho(a,i,jb)*rho(a,i,jb)*eps/(eps**2 + eta**2) - end do + do jb=1,nS + eps = e(a) - e(i) + Omega(jb) + EcGM = EcGM - 2d0*rho(a,i,jb)*rho(a,i,jb)*eps/(eps**2 + eta**2) end do end do end do end if -! Unrestricted reference - - if(unrestricted) then - - SigC(:) = 0.5d0*SigC(:) - EcGM = 0.5d0*EcGM - - end if - end subroutine self_energy_correlation_diag diff --git a/src/QuAcK/unrestricted_excitation_density.f90 b/src/QuAcK/unrestricted_excitation_density.f90 new file mode 100644 index 0000000..a705278 --- /dev/null +++ b/src/QuAcK/unrestricted_excitation_density.f90 @@ -0,0 +1,107 @@ +subroutine unrestricted_excitation_density(nBas,nC,nO,nR,nSa,nSb,nSt,ERI_aa,ERI_ab,ERI_bb,XpY_a,XpY_b,rho) + +! Compute excitation densities for unrestricted reference + + implicit none + include 'parameters.h' + +! Input variables + + integer,intent(in) :: nBas + integer,intent(in) :: nC(nspin) + integer,intent(in) :: nO(nspin) + integer,intent(in) :: nR(nspin) + integer,intent(in) :: nSa + integer,intent(in) :: nSb + integer,intent(in) :: nSt + double precision,intent(in) :: ERI_aa(nBas,nBas,nBas,nBas) + double precision,intent(in) :: ERI_ab(nBas,nBas,nBas,nBas) + double precision,intent(in) :: ERI_bb(nBas,nBas,nBas,nBas) + double precision,intent(in) :: XpY_a(nSa,nSa) + double precision,intent(in) :: XpY_b(nSb,nSb) + +! Local variables + + integer :: ia,jb,p,q,j,b + +! Output variables + + double precision,intent(out) :: rho(nBas,nBas,nSt,nspin) + +! Initialization + + rho(:,:,:,:) = 0d0 + +!------------- +! alpha block +!------------- + + do p=nC(1)+1,nBas-nR(1) + do q=nC(1)+1,nBas-nR(1) + + ! Same-spin contribution + do ia=1,nSa + jb = 0 + do j=nC(1)+1,nO(1) + do b=nO(1)+1,nBas-nR(1) + jb = jb + 1 + + rho(p,q,ia,1) = rho(p,q,ia,1) + ERI_aa(p,j,q,b)*XpY_a(ia,jb) + + enddo + enddo + enddo + + ! Opposite-spin contribution + do ia=1,nSb + jb = 0 + do j=nC(2)+1,nO(2) + do b=nO(2)+1,nBas-nR(2) + jb = jb + 1 + + rho(p,q,nSa+ia,1) = rho(p,q,nSa+ia,1) + ERI_ab(p,j,q,b)*XpY_b(ia,jb) + + enddo + enddo + enddo + + enddo + enddo + +!------------ +! Beta block +!------------ + + do p=nC(2)+1,nBas-nR(2) + do q=nC(2)+1,nBas-nR(2) + + ! Same-spin contribution + do ia=1,nSb + jb = 0 + do j=nC(2)+1,nO(2) + do b=nO(2)+1,nBas-nR(2) + jb = jb + 1 + + rho(p,q,ia,2) = rho(p,q,ia,2) + ERI_bb(p,j,q,b)*XpY_b(ia,jb) + + enddo + enddo + enddo + + ! Opposite-spin contribution + do ia=1,nSa + jb = 0 + do j=nC(1)+1,nO(1) + do b=nO(1)+1,nBas-nR(1) + jb = jb + 1 + + rho(p,q,nSb+ia,2) = rho(p,q,nSb+ia,2) + ERI_ab(j,p,b,q)*XpY_a(ia,jb) + + enddo + enddo + enddo + + enddo + enddo + +end subroutine unrestricted_excitation_density diff --git a/src/QuAcK/unrestricted_self_energy_correlation_diag.f90 b/src/QuAcK/unrestricted_self_energy_correlation_diag.f90 new file mode 100644 index 0000000..3c91767 --- /dev/null +++ b/src/QuAcK/unrestricted_self_energy_correlation_diag.f90 @@ -0,0 +1,88 @@ +subroutine unrestricted_self_energy_correlation_diag(eta,nBas,nC,nO,nV,nR,nSa,nSb,nSt,e,Omega,rho,SigC) + +! Compute diagonal of the correlation part of the self-energy + + implicit none + include 'parameters.h' + +! Input variables + + double precision,intent(in) :: eta + integer,intent(in) :: nBas + integer,intent(in) :: nC(nspin) + integer,intent(in) :: nO(nspin) + integer,intent(in) :: nV(nspin) + integer,intent(in) :: nR(nspin) + integer,intent(in) :: nSa + integer,intent(in) :: nSb + integer,intent(in) :: nSt + double precision,intent(in) :: e(nBas,nspin) + double precision,intent(in) :: Omega(nSt) + double precision,intent(in) :: rho(nBas,nBas,nSt,nspin) + +! Local variables + + integer :: i,j,a,b,p,q,jb + double precision :: eps + +! Output variables + + double precision,intent(out) :: SigC(nBas,nspin) + +! Initialize + + SigC(:,:) = 0d0 + +!-------------- +! Spin-up part +!-------------- + + ! Occupied part of the correlation self-energy + + do p=nC(1)+1,nBas-nR(1) + do i=nC(1)+1,nO(1) + do jb=1,nSt + eps = e(p,1) - e(i,1) + Omega(jb) + SigC(p,1) = SigC(p,1) + rho(p,i,jb,1)**2*eps/(eps**2 + eta**2) + end do + end do + end do + + ! Virtual part of the correlation self-energy + + do p=nC(1)+1,nBas-nR(1) + do a=nO(1)+1,nBas-nR(1) + do jb=1,nSt + eps = e(p,1) - e(a,1) - Omega(jb) + SigC(p,1) = SigC(p,1) + rho(p,a,jb,1)**2*eps/(eps**2 + eta**2) + end do + end do + end do + +!---------------- +! Spin-down part +!---------------- + + ! Occupied part of the correlation self-energy + + do p=nC(2)+1,nBas-nR(2) + do i=nC(2)+1,nO(2) + do jb=1,nSt + eps = e(p,2) - e(i,2) + Omega(jb) + SigC(p,2) = SigC(p,2) + rho(p,i,jb,2)**2*eps/(eps**2 + eta**2) + end do + end do + end do + + ! Virtual part of the correlation self-energy + + do p=nC(2)+1,nBas-nR(2) + do a=nO(2)+1,nBas-nR(2) + do jb=1,nSt + eps = e(p,2) - e(a,2) - Omega(jb) + SigC(p,2) = SigC(p,2) + rho(p,a,jb,2)**2*eps/(eps**2 + eta**2) + end do + end do + end do + +end subroutine unrestricted_self_energy_correlation_diag