diff --git a/input/options b/input/options index e853179..c978a04 100644 --- a/input/options +++ b/input/options @@ -8,8 +8,8 @@ F T F T T # GF: maxSCF thresh DIIS n_diis lin eta renorm reg 256 0.00001 T 5 T 0.0 0 F -# GW: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W reg - 256 0.00001 T 5 T 0.0 F F F F +# GW: maxSCF thresh DIIS n_diis lin eta COHSEX TDA_W reg + 256 0.00001 T 5 T 0.0 F F F # GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg 256 0.00001 T 5 T 0.1 F F # ACFDT: AC Kx XBS diff --git a/src/GW/G0W0_SOSEX.f90 b/src/GW/G0W0_SOSEX.f90 deleted file mode 100644 index 27c1b44..0000000 --- a/src/GW/G0W0_SOSEX.f90 +++ /dev/null @@ -1,197 +0,0 @@ -subroutine G0W0_SOSEX(doACFDT,exchange_kernel,doXBS,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta, & - nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int,PHF,cHF,eHF,Vxc,eSOSEX) - -! Perform the SOSEX extension of G0W0 - - 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) :: 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 - logical,intent(in) :: triplet - double precision,intent(in) :: eta - - integer,intent(in) :: nBas - integer,intent(in) :: nC - integer,intent(in) :: nO - integer,intent(in) :: nV - integer,intent(in) :: nR - integer,intent(in) :: nS - double precision,intent(in) :: ENuc - double precision,intent(in) :: ERHF - double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas) - double precision,intent(in) :: ERI_MO(nBas,nBas,nBas,nBas) - double precision,intent(in) :: dipole_int(nBas,nBas,ncart) - double precision,intent(in) :: Vxc(nBas) - double precision,intent(in) :: eHF(nBas) - double precision,intent(in) :: cHF(nBas,nBas) - double precision,intent(in) :: PHF(nBas,nBas) - -! Local variables - - logical :: print_W = .true. - integer :: ispin - double precision :: EcRPA(nspin) - double precision :: EcBSE(nspin) - double precision :: EcAC(nspin) - double precision :: EcGM - double precision,allocatable :: SigX(:) - double precision,allocatable :: SigC(:) - double precision,allocatable :: Z(:) - double precision,allocatable :: OmRPA(:,:) - double precision,allocatable :: XpY_RPA(:,:,:) - double precision,allocatable :: XmY_RPA(:,:,:) - double precision,allocatable :: rho_RPA(:,:,:,:) - -! Output variables - - double precision :: eSOSEX(nBas) - -! Hello world - - write(*,*) - write(*,*)'************************************************' - write(*,*)'| One-shot SOSEX calculation |' - write(*,*)'************************************************' - write(*,*) - -! Initialization - - EcRPA(:) = 0d0 - -! TDA for W - - if(TDA_W) then - write(*,*) 'Tamm-Dancoff approximation for dynamic screening!' - write(*,*) - end if - -! TDA - - if(TDA) then - write(*,*) 'Tamm-Dancoff approximation activated!' - write(*,*) - end if - -! Memory allocation - - allocate(SigC(nBas),SigX(nBas),Z(nBas),OmRPA(nS,nspin),XpY_RPA(nS,nS,nspin),XmY_RPA(nS,nS,nspin),rho_RPA(nBas,nBas,nS,nspin)) - -!-------------------! -! Compute screening ! -!-------------------! - - do ispin=1,nspin - call linear_response(ispin,.true.,TDA_W,eta,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI_MO, & - EcRPA(ispin),OmRPA(:,ispin),XpY_RPA(:,:,ispin),XmY_RPA(:,:,ispin)) - if(print_W) call print_excitation('RPA@HF ',ispin,nS,OmRPA(:,ispin)) - end do - - -!--------------------------! -! Compute spectral weights ! -!--------------------------! - - call excitation_density_SOSEX(nBas,nC,nO,nR,nS,ERI_MO,XpY_RPA,rho_RPA) - -!------------------------! -! Compute GW self-energy ! -!------------------------! - - call self_energy_exchange_diag(nBas,cHF,PHF,ERI_AO,SigX) - call self_energy_correlation_SOSEX_diag(eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,EcGM,SigC) - -!--------------------------------! -! Compute renormalization factor ! -!--------------------------------! - - call renormalization_factor_SOSEX(eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,Z) - -!-----------------------------------! -! Solve the quasi-particle equation ! -!-----------------------------------! - - eSOSEX(:) = eHF(:) + Z(:)*(SigX(:) + SigC(:) - Vxc(:)) - -! Compute the RPA correlation energy - - do ispin=1,nspin - call linear_response(ispin,.true.,TDA_W,eta,nBas,nC,nO,nV,nR,nS,1d0,eSOSEX,ERI_MO, & - EcRPA(ispin),OmRPA(:,ispin),XpY_RPA(:,:,ispin),XmY_RPA(:,:,ispin)) - end do - -!--------------! -! Dump results ! -!--------------! - - call print_SOSEX(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eSOSEX,EcRPA,EcGM) - -! Deallocate memory - - deallocate(SigC,Z,OmRPA,XpY_RPA,XmY_RPA,rho_RPA) - -! Perform BSE calculation - - if(BSE) then - - call Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int,eHF,eSOSEX,EcBSE) - - if(exchange_kernel) then - - EcBSE(1) = 0.5d0*EcBSE(1) - EcBSE(2) = 1.5d0*EcBSE(2) - - end if - - write(*,*) - write(*,*)'-------------------------------------------------------------------------------' - write(*,'(2X,A50,F20.10)') 'Tr@BSE@SOSEX correlation energy (singlet) =',EcBSE(1) - write(*,'(2X,A50,F20.10)') 'Tr@BSE@SOSEX correlation energy (triplet) =',EcBSE(2) - write(*,'(2X,A50,F20.10)') 'Tr@BSE@SOSEX correlation energy =',EcBSE(1) + EcBSE(2) - write(*,'(2X,A50,F20.10)') 'Tr@BSE@SOSEX total energy =',ENuc + ERHF + 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@SOSEX 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,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,eHF,eSOSEX,EcAC) - - write(*,*) - write(*,*)'-------------------------------------------------------------------------------' - write(*,'(2X,A50,F20.10)') 'AC@BSE@SOSEX correlation energy (singlet) =',EcAC(1) - write(*,'(2X,A50,F20.10)') 'AC@BSE@SOSEX correlation energy (triplet) =',EcAC(2) - write(*,'(2X,A50,F20.10)') 'AC@BSE@SOSEX correlation energy =',EcAC(1) + EcAC(2) - write(*,'(2X,A50,F20.10)') 'AC@BSE@SOSEX total energy =',ENuc + ERHF + EcAC(1) + EcAC(2) - write(*,*)'-------------------------------------------------------------------------------' - write(*,*) - - end if - - end if - -end subroutine G0W0_SOSEX diff --git a/src/GW/excitation_density_SOSEX.f90 b/src/GW/excitation_density_SOSEX.f90 deleted file mode 100644 index 651ef58..0000000 --- a/src/GW/excitation_density_SOSEX.f90 +++ /dev/null @@ -1,67 +0,0 @@ -subroutine excitation_density_SOSEX(nBas,nC,nO,nR,nS,ERI,XpY,rho) - -! Compute excitation densities for SOSEX - - implicit none - include 'parameters.h' - -! Input variables - - integer,intent(in) :: nBas - integer,intent(in) :: nC - integer,intent(in) :: nO - integer,intent(in) :: nR - integer,intent(in) :: nS - double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) - double precision,intent(in) :: XpY(nS,nS,nspin) - -! Local variables - - integer :: ispin - integer :: p,q - integer :: i,a,j,b - integer :: ia,jb - -! Output variables - - double precision,intent(out) :: rho(nBas,nBas,nS,nspin) - - rho(:,:,:,:) = 0d0 - -! Singlet part - - ispin = 1 - - do ia=1,nS - 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 - rho(p,q,ia,ispin) = rho(p,q,ia,ispin) + ERI(p,j,q,b)*XpY(ia,jb,ispin) - enddo - enddo - enddo - enddo - enddo - -! Triplet part - - ispin = 2 - - do ia=1,nS - 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 - rho(p,q,ia,ispin) = rho(p,q,ia,ispin) + (ERI(p,j,q,b) - ERI(p,j,b,q))*XpY(ia,jb,ispin) - enddo - enddo - enddo - enddo - enddo - -end subroutine excitation_density_SOSEX diff --git a/src/GW/print_SOSEX.f90 b/src/GW/print_SOSEX.f90 deleted file mode 100644 index ffcbd93..0000000 --- a/src/GW/print_SOSEX.f90 +++ /dev/null @@ -1,55 +0,0 @@ -subroutine print_SOSEX(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eSOSEX,EcRPA,EcGM) - -! Print one-electron energies and other stuff for SOSEX - - implicit none - include 'parameters.h' - - integer,intent(in) :: nBas,nO - double precision,intent(in) :: ENuc - double precision,intent(in) :: ERHF - double precision,intent(in) :: EcRPA - double precision,intent(in) :: EcGM - double precision,intent(in) :: eHF(nBas) - double precision,intent(in) :: SigC(nBas) - double precision,intent(in) :: Z(nBas) - double precision,intent(in) :: eSOSEX(nBas) - - integer :: p,HOMO,LUMO - double precision :: Gap - -! HOMO and LUMO - - HOMO = nO - LUMO = HOMO + 1 - Gap = eSOSEX(LUMO)-eSOSEX(HOMO) - -! Dump results - - write(*,*)'-------------------------------------------------------------------------------' - write(*,*)' One-shot SOSEX 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)','|','Sig_c (eV)','|','Z','|','e_QP (eV)','|' - write(*,*)'-------------------------------------------------------------------------------' - - do p=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)') & - '|',p,'|',eHF(p)*HaToeV,'|',SigC(p)*HaToeV,'|',Z(p),'|',eSOSEX(p)*HaToeV,'|' - enddo - - write(*,*)'-------------------------------------------------------------------------------' - write(*,'(2X,A30,F15.6,A3)') 'SOSEX HOMO energy:',eSOSEX(HOMO)*HaToeV,' eV' - write(*,'(2X,A30,F15.6,A3)') 'SOSEX LUMO energy:',eSOSEX(LUMO)*HaToeV,' eV' - write(*,'(2X,A30,F15.6,A3)') 'SOSEX HOMO-LUMO gap :',Gap*HaToeV,' eV' - write(*,*)'-------------------------------------------------------------------------------' - write(*,'(2X,A30,F15.6,A3)') 'RPA@SOSEX total energy :',ENuc + ERHF + EcRPA,' au' - write(*,'(2X,A30,F15.6,A3)') 'RPA@SOSEX correlation energy:',EcRPA,' au' - write(*,'(2X,A30,F15.6,A3)') 'GM@SOSEX total energy :',ENuc + ERHF + EcGM,' au' - write(*,'(2X,A30,F15.6,A3)') 'GM@SOSEX correlation energy:',EcGM,' au' - write(*,*)'-------------------------------------------------------------------------------' - write(*,*) - -end subroutine print_SOSEX - - diff --git a/src/GW/renormalization_factor_SOSEX.f90 b/src/GW/renormalization_factor_SOSEX.f90 deleted file mode 100644 index dea2d08..0000000 --- a/src/GW/renormalization_factor_SOSEX.f90 +++ /dev/null @@ -1,73 +0,0 @@ -subroutine renormalization_factor_SOSEX(eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,Z) - -! Compute renormalization factor for the SOSEX version of GW - - implicit none - include 'parameters.h' - -! Input variables - - double precision,intent(in) :: eta - integer,intent(in) :: nBas - integer,intent(in) :: nC - integer,intent(in) :: nO - integer,intent(in) :: nV - integer,intent(in) :: nR - integer,intent(in) :: nS - double precision,intent(in) :: e(nBas) - double precision,intent(in) :: Omega(nS,nspin) - double precision,intent(in) :: rho(nBas,nBas,nS,nspin) - -! Local variables - - integer :: ispin - integer :: i,j,a,b,p,jb - double precision :: eps - -! Output variables - - double precision,intent(out) :: Z(nBas) - -! Initialize - - Z(:) = 0d0 - - ! Occupied part of the correlation self-energy - - 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 - do ispin=1,nspin - eps = e(p) - e(i) + Omega(jb,ispin) - Z(p) = Z(p) - 2d0*rho(p,i,jb,ispin)**2*(eps/(eps**2 + eta**2))**2 - end do - end do - end do - end do - end do - - ! Virtual part of the correlation self-energy - - 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 - do ispin=1,nspin - eps = e(p) - e(a) - Omega(jb,ispin) - Z(p) = Z(p) - 2d0*rho(p,a,jb,ispin)**2*(eps/(eps**2 + eta**2))**2 - end do - end do - end do - end do - end do - -! Compute renormalization factor from derivative of SigC - - Z(:) = 1d0/(1d0 - Z(:)) - -end subroutine renormalization_factor_SOSEX diff --git a/src/GW/self_energy_correlation_SOSEX_diag.f90 b/src/GW/self_energy_correlation_SOSEX_diag.f90 deleted file mode 100644 index a5ea6ff..0000000 --- a/src/GW/self_energy_correlation_SOSEX_diag.f90 +++ /dev/null @@ -1,80 +0,0 @@ -subroutine self_energy_correlation_SOSEX_diag(eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,EcGM,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 - integer,intent(in) :: nO - integer,intent(in) :: nV - integer,intent(in) :: nR - integer,intent(in) :: nS - double precision,intent(in) :: e(nBas) - double precision,intent(in) :: Omega(nS,nspin) - double precision,intent(in) :: rho(nBas,nBas,nS,nspin) - -! Local variables - - integer :: ispin - integer :: i,a,p,q,jb - double precision :: eps - -! Output variables - - double precision,intent(out) :: SigC(nBas) - double precision,intent(out) :: EcGM - -! Initialize - - SigC(:) = 0d0 - -!----------------------------- -! SOSEX self-energy -!----------------------------- - - ! Occupied part of the correlation self-energy - - do p=nC+1,nBas-nR - do i=nC+1,nO - do jb=1,nS - do ispin=1,nspin - eps = e(p) - e(i) + Omega(jb,ispin) - SigC(p) = SigC(p) + 2d0*rho(p,i,jb,ispin)**2*eps/(eps**2 + eta**2) - end do - end do - end do - end do - - ! Virtual part of the correlation self-energy - - do p=nC+1,nBas-nR - do a=nO+1,nBas-nR - do jb=1,nS - do ispin=1,nspin - eps = e(p) - e(a) - Omega(jb,ispin) - SigC(p) = SigC(p) + 2d0*rho(p,a,jb,ispin)**2*eps/(eps**2 + eta**2) - end do - end do - end do - end do - - ! GM correlation energy - - EcGM = 0d0 - do i=nC+1,nO - do a=nO+1,nBas-nR - do jb=1,nS - do ispin=1,nspin - eps = e(a) - e(i) + Omega(jb,ispin) - EcGM = EcGM - 4d0*rho(a,i,jb,ispin)*rho(a,i,jb,ispin)*eps/(eps**2 + eta**2) - end do - end do - end do - end do - -end subroutine self_energy_correlation_SOSEX_diag diff --git a/src/QuAcK/QuAcK.f90 b/src/QuAcK/QuAcK.f90 index 77937f8..4f5c17b 100644 --- a/src/QuAcK/QuAcK.f90 +++ b/src/QuAcK/QuAcK.f90 @@ -99,7 +99,7 @@ program QuAcK integer :: maxSCF_GW,n_diis_GW double precision :: thresh_GW - logical :: DIIS_GW,COHSEX,SOSEX,TDA_W,linGW,regGW + logical :: DIIS_GW,COHSEX,TDA_W,linGW,regGW double precision :: eta_GW integer :: maxSCF_GT,n_diis_GT @@ -149,8 +149,7 @@ program QuAcK maxSCF_CC,thresh_CC,DIIS_CC,n_diis_CC, & TDA,singlet,triplet,spin_conserved,spin_flip, & maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,linGF,eta_GF,renormGF,regGF, & - maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW,linGW,eta_GW,regGW, & - COHSEX,SOSEX,TDA_W, & + maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW,linGW,eta_GW,regGW,COHSEX,TDA_W, & maxSCF_GT,thresh_GT,DIIS_GT,n_diis_GT,linGT,eta_GT,regGT,TDA_T, & doACFDT,exchange_kernel,doXBS, & BSE,dBSE,dTDA,evDyn,ppBSE,BSE2) @@ -947,16 +946,8 @@ program QuAcK dipole_int_aa,dipole_int_bb,PHF,cHF,eHF,Vxc,eG0W0) else - ! SOSEX extrension of GW - - if(SOSEX) then - call G0W0_SOSEX(doACFDT,exchange_kernel,doXBS,BSE,BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet, & - eta_GW,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc,eG0W0) - else - call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,ppBSE,singlet,triplet, & - linGW,eta_GW,regGW,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc,eG0W0) - end if - + call G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,ppBSE,singlet,triplet, & + linGW,eta_GW,regGW,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc,eG0W0) end if call cpu_time(end_GW) diff --git a/src/QuAcK/read_options.f90 b/src/QuAcK/read_options.f90 index 5c93fe0..8ad74df 100644 --- a/src/QuAcK/read_options.f90 +++ b/src/QuAcK/read_options.f90 @@ -3,8 +3,7 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t maxSCF_CC,thresh_CC,DIIS_CC,n_diis_CC, & TDA,singlet,triplet,spin_conserved,spin_flip, & maxSCF_GF,thresh_GF,DIIS_GF,n_diis_GF,linGF,eta_GF,renormGF,regGF, & - maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW,linGW,eta_GW,regGW, & - COHSEX,SOSEX,TDA_W, & + maxSCF_GW,thresh_GW,DIIS_GW,n_diis_GW,linGW,eta_GW,regGW,COHSEX,TDA_W, & maxSCF_GT,thresh_GT,DIIS_GT,n_diis_GT,linGT,eta_GT,regGT,TDA_T, & doACFDT,exchange_kernel,doXBS, & BSE,dBSE,dTDA,evDyn,ppBSE,BSE2) @@ -52,7 +51,6 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t logical,intent(out) :: DIIS_GW integer,intent(out) :: n_diis_GW logical,intent(out) :: COHSEX - logical,intent(out) :: SOSEX logical,intent(out) :: TDA_W logical,intent(out) :: linGW double precision,intent(out) :: eta_GW @@ -175,19 +173,17 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t eta_GW = 0d0 regGW = .false. COHSEX = .false. - SOSEX = .false. TDA_W = .false. read(1,*) read(1,*) maxSCF_GW,thresh_GW,answer1,n_diis_GW,answer2,eta_GW, & - answer3,answer4,answer5,answer6 + answer3,answer4,answer5 if(answer1 == 'T') DIIS_GW = .true. if(answer2 == 'T') linGW = .true. if(answer3 == 'T') COHSEX = .true. - if(answer4 == 'T') SOSEX = .true. - if(answer5 == 'T') TDA_W = .true. - if(answer6 == 'T') regGW = .true. + if(answer4 == 'T') TDA_W = .true. + if(answer5 == 'T') regGW = .true. if(.not.DIIS_GW) n_diis_GW = 1 ! Read GT options