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phLR in GTeh

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This commit is contained in:
Pierre-Francois Loos 2023-07-18 22:17:42 +02:00
parent e150460d22
commit 0b72047ab3
5 changed files with 86 additions and 76 deletions
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4
input/methods
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@ -13,7 +13,7 @@
# G0F2* evGF2* qsGF2* G0F3 evGF3 # G0F2* evGF2* qsGF2* G0F3 evGF3
F F F F F F F F F F
# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW # G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
T T T F F F F F F F F F
# G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh # G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh
F F F F F F F F F F F T
# * unrestricted version available # * unrestricted version available

70
src/GT/G0T0eh.f90
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@ -1,4 +1,4 @@
subroutine G0T0eh(doACFDT,exchange_kernel,doXBS,BSE,BSE2,TDA_T,TDA,dBSE,dTDA,evDyn,ppBSE, & subroutine G0T0eh(doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA,dBSE,dTDA,evDyn,doppBSE, &
singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF, & singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF, &
ERI_AO,ERI_MO,dipole_int,PHF,cHF,eHF,Vxc) ERI_AO,ERI_MO,dipole_int,PHF,cHF,eHF,Vxc)
@ -13,9 +13,9 @@ subroutine G0T0eh(doACFDT,exchange_kernel,doXBS,BSE,BSE2,TDA_T,TDA,dBSE,dTDA,evD
logical,intent(in) :: doACFDT logical,intent(in) :: doACFDT
logical,intent(in) :: exchange_kernel logical,intent(in) :: exchange_kernel
logical,intent(in) :: doXBS logical,intent(in) :: doXBS
logical,intent(in) :: BSE logical,intent(in) :: dophBSE
logical,intent(in) :: BSE2 logical,intent(in) :: dophBSE2
logical,intent(in) :: ppBSE logical,intent(in) :: doppBSE
logical,intent(in) :: TDA_T logical,intent(in) :: TDA_T
logical,intent(in) :: TDA logical,intent(in) :: TDA
logical,intent(in) :: dBSE logical,intent(in) :: dBSE
@ -46,20 +46,22 @@ subroutine G0T0eh(doACFDT,exchange_kernel,doXBS,BSE,BSE2,TDA_T,TDA,dBSE,dTDA,evD
! Local variables ! Local variables
logical :: print_W = .true. logical :: print_W = .true.
logical :: dRPA = .false.
integer :: ispin integer :: ispin
double precision :: EcRPA double precision :: EcRPA
double precision :: EcBSE(nspin) double precision :: EcBSE(nspin)
double precision :: EcAC(nspin) double precision :: EcAC(nspin)
double precision :: EcppBSE(nspin)
double precision :: EcGM double precision :: EcGM
double precision,allocatable :: Aph(:,:)
double precision,allocatable :: Bph(:,:)
double precision,allocatable :: SigX(:) double precision,allocatable :: SigX(:)
double precision,allocatable :: Sig(:) double precision,allocatable :: Sig(:)
double precision,allocatable :: Z(:) double precision,allocatable :: Z(:)
double precision,allocatable :: OmRPA(:) double precision,allocatable :: Om(:)
double precision,allocatable :: XpY_RPA(:,:) double precision,allocatable :: XpY(:,:)
double precision,allocatable :: XmY_RPA(:,:) double precision,allocatable :: XmY(:,:)
double precision,allocatable :: rhoL_RPA(:,:,:,:) double precision,allocatable :: rhoL(:,:,:,:)
double precision,allocatable :: rhoR_RPA(:,:,:,:) double precision,allocatable :: rhoR(:,:,:,:)
double precision,allocatable :: eGT(:) double precision,allocatable :: eGT(:)
double precision,allocatable :: eGTlin(:) double precision,allocatable :: eGTlin(:)
@ -98,22 +100,25 @@ subroutine G0T0eh(doACFDT,exchange_kernel,doXBS,BSE,BSE2,TDA_T,TDA,dBSE,dTDA,evD
! Memory allocation ! Memory allocation
allocate(Sig(nBas),SigX(nBas),Z(nBas),OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS), & allocate(Aph(nS,nS),Bph(nS,nS),Sig(nBas),SigX(nBas),Z(nBas),Om(nS),XpY(nS,nS),XmY(nS,nS), &
rhoL_RPA(nBas,nBas,nS,2),rhoR_RPA(nBas,nBas,nS,2),eGT(nBas),eGTlin(nBas)) rhoL(nBas,nBas,nS,2),rhoR(nBas,nBas,nS,2),eGT(nBas),eGTlin(nBas))
!-------------------! !-------------------!
! Compute screening ! ! Compute screening !
!-------------------! !-------------------!
call phLR(ispin,.false.,TDA_T,eta,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI_MO,EcRPA,OmRPA,XpY_RPA,XmY_RPA) call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,eHF,ERI_MO,Aph)
if(.not.TDA_T) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI_MO,Bph)
if(print_W) call print_excitation('RPA@HF ',ispin,nS,OmRPA) call phLR(TDA_T,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
if(print_W) call print_excitation('RPA@HF ',ispin,nS,Om)
!--------------------------! !--------------------------!
! Compute spectral weights ! ! Compute spectral weights !
!--------------------------! !--------------------------!
call GTeh_excitation_density(nBas,nC,nO,nR,nS,ERI_MO,XpY_RPA,XmY_RPA,rhoL_RPA,rhoR_RPA) call GTeh_excitation_density(nBas,nC,nO,nR,nS,ERI_MO,XpY,XmY,rhoL,rhoR)
!------------------------! !------------------------!
! Compute GW self-energy ! ! Compute GW self-energy !
@ -123,12 +128,12 @@ subroutine G0T0eh(doACFDT,exchange_kernel,doXBS,BSE,BSE2,TDA_T,TDA,dBSE,dTDA,evD
if(regularize) then if(regularize) then
! call regularized_self_energy_correlation_diag(eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,EcGM,Sig) ! call regularized_self_energy_correlation_diag(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho,EcGM,Sig)
! call regularized_renormalization_factor(eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,Z) ! call regularized_renormalization_factor(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho,Z)
else else
call GTeh_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rhoL_RPA,rhoR_RPA,EcGM,Sig,Z) call GTeh_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rhoL,rhoR,EcGM,Sig,Z)
end if end if
@ -152,17 +157,20 @@ subroutine G0T0eh(doACFDT,exchange_kernel,doXBS,BSE,BSE2,TDA_T,TDA,dBSE,dTDA,evD
write(*,*) ' *** Quasiparticle energies obtained by root search (experimental) *** ' write(*,*) ' *** Quasiparticle energies obtained by root search (experimental) *** '
write(*,*) write(*,*)
! call QP_graph(nBas,nC,nO,nV,nR,nS,eta,eHF,SigX,Vxc,OmRPA,rho_RPA,eGWlin,eGW) ! call QP_graph(nBas,nC,nO,nV,nR,nS,eta,eHF,SigX,Vxc,Om,rho,eGTlin,eGT)
! Find all the roots of the QP equation if necessary ! Find all the roots of the QP equation if necessary
! call QP_roots(nBas,nC,nO,nV,nR,nS,eta,eHF,Om,rho,eGWlin) ! call QP_roots(nBas,nC,nO,nV,nR,nS,eta,eHF,Om,rho,eGTlin)
end if end if
! Compute the RPA correlation energy ! Compute the RPA correlation energy
call phLR(ispin,.false.,TDA_T,eta,nBas,nC,nO,nV,nR,nS,1d0,eGT,ERI_MO,EcRPA,OmRPA,XpY_RPA,XmY_RPA) call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,eGT,ERI_MO,Aph)
if(.not.TDA_T) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI_MO,Bph)
call phLR(TDA_T,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
!--------------! !--------------!
! Dump results ! ! Dump results !
@ -172,11 +180,7 @@ subroutine G0T0eh(doACFDT,exchange_kernel,doXBS,BSE,BSE2,TDA_T,TDA,dBSE,dTDA,evD
! Deallocate memory ! Deallocate memory
! deallocate(Sig,Z,OmRPA,XpY_RPA,XmY_RPA,rho_RPA,eGWlin) ! deallocate(Sig,Z,Om,XpY,XmY,rho,eGTlin)
! Plot stuff
! call plot_GW(nBas,nC,nO,nV,nR,nS,eHF,eGW,OmRPA,rho_RPA)
! Perform BSE calculation ! Perform BSE calculation
@ -233,23 +237,23 @@ subroutine G0T0eh(doACFDT,exchange_kernel,doXBS,BSE,BSE2,TDA_T,TDA,dBSE,dTDA,evD
! if(ppBSE) then ! if(ppBSE) then
! call Bethe_Salpeter_pp(TDA_T,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int,eHF,eGW,EcppBSE) ! call Bethe_Salpeter_pp(TDA_T,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int,eHF,eGW,EcBSE)
! write(*,*) ! write(*,*)
! write(*,*)'-------------------------------------------------------------------------------' ! write(*,*)'-------------------------------------------------------------------------------'
! write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0W0 correlation energy (singlet) =',EcppBSE(1),' au' ! write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0W0 correlation energy (singlet) =',EcBSE(1),' au'
! write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0W0 correlation energy (triplet) =',3d0*EcppBSE(2),' au' ! write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0W0 correlation energy (triplet) =',3d0*EcBSE(2),' au'
! write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0W0 correlation energy =',EcppBSE(1) + 3d0*EcppBSE(2),' au' ! write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0W0 correlation energy =',EcBSE(1) + 3d0*EcBSE(2),' au'
! write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0W0 total energy =',ENuc + ERHF + EcppBSE(1) + 3d0*EcppBSE(2),' au' ! write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0W0 total energy =',ENuc + ERHF + EcBSE(1) + 3d0*EcBSE(2),' au'
! write(*,*)'-------------------------------------------------------------------------------' ! write(*,*)'-------------------------------------------------------------------------------'
! write(*,*) ! write(*,*)
! end if ! end if
! if(BSE) call ufBSE(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF,eGW) ! if(BSE) call ufBSE(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF,eGW)
! if(BSE) call ufXBSE(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF,OmRPA,rho_RPA) ! if(BSE) call ufXBSE(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,eHF,Om,rho)
! if(BSE) call XBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int,eHF,eGW,EcBSE) ! if(BSE) call XBSE(TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int,eHF,eGW,EcBSE)
end subroutine end subroutine

47
src/GT/evGTeh.f90
View File

@ -1,4 +1,4 @@
subroutine evGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE2,TDA_T,TDA,dBSE,dTDA,evDyn,ppBSE, & subroutine evGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA,dBSE,dTDA,evDyn,doppBSE, &
singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int,PHF, & singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int,PHF, &
cHF,eHF,Vxc) cHF,eHF,Vxc)
@ -17,14 +17,14 @@ subroutine evGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE2,
logical,intent(in) :: doACFDT logical,intent(in) :: doACFDT
logical,intent(in) :: exchange_kernel logical,intent(in) :: exchange_kernel
logical,intent(in) :: doXBS logical,intent(in) :: doXBS
logical,intent(in) :: BSE logical,intent(in) :: dophBSE
logical,intent(in) :: BSE2 logical,intent(in) :: dophBSE2
logical,intent(in) :: TDA_T logical,intent(in) :: TDA_T
logical,intent(in) :: TDA logical,intent(in) :: TDA
logical,intent(in) :: dBSE logical,intent(in) :: dBSE
logical,intent(in) :: dTDA logical,intent(in) :: dTDA
logical,intent(in) :: evDyn logical,intent(in) :: evDyn
logical,intent(in) :: ppBSE logical,intent(in) :: doppBSE
logical,intent(in) :: singlet logical,intent(in) :: singlet
logical,intent(in) :: triplet logical,intent(in) :: triplet
logical,intent(in) :: linearize logical,intent(in) :: linearize
@ -47,20 +47,20 @@ subroutine evGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE2,
! Local variables ! Local variables
logical :: dRPA = .true.
logical :: linear_mixing logical :: linear_mixing
integer :: ispin integer :: ispin
integer :: nSCF integer :: nSCF
integer :: n_diis integer :: n_diis
integer :: i,a,jb,p
double precision :: rcond double precision :: rcond
double precision :: Conv double precision :: Conv
double precision :: EcRPA double precision :: EcRPA
double precision :: EcBSE(nspin) double precision :: EcBSE(nspin)
double precision :: EcAC(nspin) double precision :: EcAC(nspin)
double precision :: EcppBSE(nspin)
double precision :: EcGM double precision :: EcGM
double precision :: alpha double precision :: alpha
double precision :: Dpijb,Dpajb double precision,allocatable :: Aph(:,:)
double precision,allocatable :: Bph(:,:)
double precision,allocatable :: error_diis(:,:) double precision,allocatable :: error_diis(:,:)
double precision,allocatable :: e_diis(:,:) double precision,allocatable :: e_diis(:,:)
double precision,allocatable :: eGT(:) double precision,allocatable :: eGT(:)
@ -68,11 +68,11 @@ subroutine evGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE2,
double precision,allocatable :: Z(:) double precision,allocatable :: Z(:)
double precision,allocatable :: SigX(:) double precision,allocatable :: SigX(:)
double precision,allocatable :: Sig(:) double precision,allocatable :: Sig(:)
double precision,allocatable :: OmRPA(:) double precision,allocatable :: Om(:)
double precision,allocatable :: XpY_RPA(:,:) double precision,allocatable :: XpY(:,:)
double precision,allocatable :: XmY_RPA(:,:) double precision,allocatable :: XmY(:,:)
double precision,allocatable :: rhoL_RPA(:,:,:) double precision,allocatable :: rhoL(:,:,:)
double precision,allocatable :: rhoR_RPA(:,:,:) double precision,allocatable :: rhoR(:,:,:)
double precision,allocatable :: eGTlin(:) double precision,allocatable :: eGTlin(:)
@ -105,8 +105,8 @@ subroutine evGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE2,
! Memory allocation ! Memory allocation
allocate(eGT(nBas),eOld(nBas),Z(nBas),SigX(nBas),Sig(nBas),OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS), & allocate(Aph(nS,nS),Bph(nS,nS),eGT(nBas),eOld(nBas),Z(nBas),SigX(nBas),Sig(nBas),Om(nS),XpY(nS,nS),XmY(nS,nS), &
rhoL_RPA(nBas,nBas,nS),rhoR_RPA(nBas,nBas,nS),error_diis(nBas,max_diis),e_diis(nBas,max_diis),eGTlin(nBas)) rhoL(nBas,nBas,nS),rhoR(nBas,nBas,nS),error_diis(nBas,max_diis),e_diis(nBas,max_diis),eGTlin(nBas))
! Compute the exchange part of the self-energy ! Compute the exchange part of the self-energy
@ -124,8 +124,6 @@ subroutine evGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE2,
eOld(:) = eGT(:) eOld(:) = eGT(:)
Z(:) = 1d0 Z(:) = 1d0
rcond = 0d0 rcond = 0d0
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! Main loop ! Main loop
@ -135,22 +133,25 @@ subroutine evGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE2,
! Compute screening ! Compute screening
call phLR(ispin,.false.,TDA_T,eta,nBas,nC,nO,nV,nR,nS,1d0,eGT,ERI_MO,EcRPA,OmRPA,XpY_RPA,XmY_RPA) call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,eGT,ERI_MO,Aph)
if(.not.TDA_T) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI_MO,Bph)
call phLR(TDA_T,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
! Compute spectral weights ! Compute spectral weights
call GTeh_excitation_density(nBas,nC,nO,nR,nS,ERI_MO,XpY_RPA,XmY_RPA,rhoL_RPA,rhoR_RPA) call GTeh_excitation_density(nBas,nC,nO,nR,nS,ERI_MO,XpY,XmY,rhoL,rhoR)
! Compute correlation part of the self-energy ! Compute correlation part of the self-energy
if(regularize) then if(regularize) then
! call regularized_self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,EcGM,Sig) ! call regularized_self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eGT,Om,rho,EcGM,Sig)
! call renormalization_factor_SRG(eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,rho_RPA,Z) ! call renormalization_factor_SRG(eta,nBas,nC,nO,nV,nR,nS,eGT,Om,rho,Z)
else else
call GTeh_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS,eGT,OmRPA,rhoL_RPA,rhoR_RPA,EcGM,Sig,Z) call GTeh_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS,eGT,Om,rhoL,rhoR,EcGM,Sig,Z)
end if end if
@ -172,7 +173,7 @@ subroutine evGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE2,
! write(*,*) ' *** Quasiparticle energies obtained by root search (experimental) *** ' ! write(*,*) ' *** Quasiparticle energies obtained by root search (experimental) *** '
! write(*,*) ! write(*,*)
! !
! call QP_graph(nBas,nC,nO,nV,nR,nS,eta,eHF,SigX,Vxc,OmRPA,rho_RPA,eGWlin,eGW,regularize) ! call QP_graph(nBas,nC,nO,nV,nR,nS,eta,eHF,SigX,Vxc,Om,rho,eGTlin,eGT,regularize)
end if end if
@ -230,7 +231,7 @@ subroutine evGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE2,
! Deallocate memory ! Deallocate memory
deallocate(eOld,Z,Sig,OmRPA,XpY_RPA,XmY_RPA,rhoL_RPA,rhoR_RPA,error_diis,e_diis) deallocate(eOld,Z,Sig,Om,XpY,XmY,rhoL,rhoR,error_diis,e_diis)
! Perform BSE calculation ! Perform BSE calculation

40
src/GT/qsGTeh.f90
View File

@ -54,6 +54,7 @@ subroutine qsGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE2,
! Local variables ! Local variables
logical :: dRPA = .true.
integer :: nSCF integer :: nSCF
integer :: nBasSq integer :: nBasSq
integer :: ispin integer :: ispin
@ -75,11 +76,13 @@ subroutine qsGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE2,
logical :: print_T = .true. logical :: print_T = .true.
double precision,allocatable :: error_diis(:,:) double precision,allocatable :: error_diis(:,:)
double precision,allocatable :: F_diis(:,:) double precision,allocatable :: F_diis(:,:)
double precision,allocatable :: OmRPA(:) double precision,allocatable :: Aph(:,:)
double precision,allocatable :: XpY_RPA(:,:) double precision,allocatable :: Bph(:,:)
double precision,allocatable :: XmY_RPA(:,:) double precision,allocatable :: Om(:)
double precision,allocatable :: rhoL_RPA(:,:,:) double precision,allocatable :: XpY(:,:)
double precision,allocatable :: rhoR_RPA(:,:,:) double precision,allocatable :: XmY(:,:)
double precision,allocatable :: rhoL(:,:,:)
double precision,allocatable :: rhoR(:,:,:)
double precision,allocatable :: c(:,:) double precision,allocatable :: c(:,:)
double precision,allocatable :: cp(:,:) double precision,allocatable :: cp(:,:)
double precision,allocatable :: eGT(:) double precision,allocatable :: eGT(:)
@ -128,10 +131,9 @@ subroutine qsGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE2,
! Memory allocation ! Memory allocation
allocate(eGT(nBas),eOld(nBas),c(nBas,nBas),cp(nBas,nBas),P(nBas,nBas),F(nBas,nBas),Fp(nBas,nBas), & allocate(Aph(nS,nS),Bph(nS,nS),eGT(nBas),eOld(nBas),c(nBas,nBas),cp(nBas,nBas),P(nBas,nBas),F(nBas,nBas),Fp(nBas,nBas), &
J(nBas,nBas),K(nBas,nBas),Sig(nBas,nBas),Sigp(nBas,nBas),Sigm(nBas,nBas),Z(nBas), & J(nBas,nBas),K(nBas,nBas),Sig(nBas,nBas),Sigp(nBas,nBas),Sigm(nBas,nBas),Z(nBas),Om(nS),XpY(nS,nS),XmY(nS,nS), &
OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS),rhoL_RPA(nBas,nBas,nS),rhoR_RPA(nBas,nBas,nS), & rhoL(nBas,nBas,nS),rhoR(nBas,nBas,nS),error(nBas,nBas),error_diis(nBasSq,max_diis),F_diis(nBasSq,max_diis))
error(nBas,nBas),error_diis(nBasSq,max_diis),F_diis(nBasSq,max_diis))
! Initialization ! Initialization
@ -171,21 +173,25 @@ subroutine qsGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE2,
! Compute linear response ! Compute linear response
call phLR(ispin,.false.,TDA_T,eta,nBas,nC,nO,nV,nR,nS,1d0,eGT,ERI_MO,EcRPA,OmRPA,XpY_RPA,XmY_RPA) call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,eGT,ERI_MO,Aph)
if(print_T) call print_excitation('RPA@qsGTeh ',ispin,nS,OmRPA) if(.not.TDA_T) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI_MO,Bph)
call phLR(TDA_T,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
if(print_T) call print_excitation('RPA@qsGTeh ',ispin,nS,Om)
! Compute correlation part of the self-energy ! Compute correlation part of the self-energy
call GTeh_excitation_density(nBas,nC,nO,nR,nS,ERI_MO,XpY_RPA,XmY_RPA,rhoL_RPA,rhoR_RPA) call GTeh_excitation_density(nBas,nC,nO,nR,nS,ERI_MO,XpY,XmY,rhoL,rhoR)
if(regularize) then if(regularize) then
! call regularized_self_energy_correlation(eta,nBas,nC,nO,nV,nR,nS,eGT,OmRPA,rhoL_RPA,rhoR_RPA,EcGM,Sig) ! call regularized_self_energy_correlation(eta,nBas,nC,nO,nV,nR,nS,eGT,Om,rhoL,rhoR,EcGM,Sig)
! call regularized_renormalization_factor(eta,nBas,nC,nO,nV,nR,nS,eGT,OmRPA,rhoL_RPA,rhoR_RPA,Z) ! call regularized_renormalization_factor(eta,nBas,nC,nO,nV,nR,nS,eGT,Om,rhoL,rhoR,Z)
else else
call GTeh_self_energy(eta,nBas,nC,nO,nV,nR,nS,eGT,OmRPA,rhoL_RPA,rhoR_RPA,EcGM,Sig,Z) call GTeh_self_energy(eta,nBas,nC,nO,nV,nR,nS,eGT,Om,rhoL,rhoR,EcGM,Sig,Z)
endif endif
@ -280,14 +286,14 @@ subroutine qsGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE2,
! Deallocate memory ! Deallocate memory
deallocate(c,cp,P,F,Fp,J,K,Sig,Sigp,Sigm,Z,OmRPA,XpY_RPA,XmY_RPA,rhoL_RPA,rhoR_RPA,error,error_diis,F_diis) deallocate(c,cp,P,F,Fp,J,K,Sig,Sigp,Sigm,Z,Om,XpY,XmY,rhoL,rhoR,error,error_diis,F_diis)
! Perform BSE calculation ! Perform BSE calculation
! if(BSE) then ! if(BSE) then
! call Bethe_Salpeter(BSE2,TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int_MO, & ! call Bethe_Salpeter(BSE2,TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int_MO, &
! eGW,eGW,EcBSE) ! eGT,eGT,EcBSE)
! if(exchange_kernel) then ! if(exchange_kernel) then

1
src/GW/evGW.f90
View File

@ -52,7 +52,6 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dop
integer :: ispin integer :: ispin
integer :: nSCF integer :: nSCF
integer :: n_diis integer :: n_diis
integer :: i,a,jb,p
double precision :: rcond double precision :: rcond
double precision :: Conv double precision :: Conv
double precision :: EcRPA double precision :: EcRPA