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QuAcK/src/GW/RGW_ppBSE.f90
Abdallah Ammar 13d9ce5eda optimized ppBSE kernels for Davidson
2024-09-11 00:25:42 +02:00

323 lines
9.5 KiB
Fortran
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subroutine RGW_ppBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nOrb,nC,nO,nV,nR,nS,ERI,dipole_int,eW,eGW,EcBSE)
! Compute the Bethe-Salpeter excitation energies at the pp level
implicit none
include 'parameters.h'
! Input variables
logical,intent(in) :: TDA_W
logical,intent(in) :: TDA
logical,intent(in) :: dBSE
logical,intent(in) :: dTDA
logical,intent(in) :: singlet
logical,intent(in) :: triplet
double precision,intent(in) :: eta
integer,intent(in) :: nOrb
integer,intent(in) :: nC
integer,intent(in) :: nO
integer,intent(in) :: nV
integer,intent(in) :: nR
integer,intent(in) :: nS
double precision,intent(in) :: eW(nOrb)
double precision,intent(in) :: eGW(nOrb)
double precision,intent(in) :: ERI(nOrb,nOrb,nOrb,nOrb)
double precision,intent(in) :: dipole_int(nOrb,nOrb,ncart)
! Local variables
integer :: ispin
integer :: isp_W
logical :: dRPA = .false.
logical :: dRPA_W = .true.
integer :: nOO
integer :: nVV
integer :: p, q, m
integer :: i_data, supp_data_dbl_size, supp_data_int_size
integer :: n_states, n_states_diag
double precision,allocatable :: Aph(:,:)
double precision,allocatable :: Bph(:,:)
double precision :: EcRPA
double precision,allocatable :: OmRPA(:)
double precision,allocatable :: XpY_RPA(:,:)
double precision,allocatable :: XmY_RPA(:,:)
double precision,allocatable :: rho_RPA(:,:,:)
double precision,allocatable :: Bpp(:,:)
double precision,allocatable :: Cpp(:,:)
double precision,allocatable :: Dpp(:,:)
double precision,allocatable :: Om1(:)
double precision,allocatable :: X1(:,:)
double precision,allocatable :: Y1(:,:)
double precision,allocatable :: Om2(:)
double precision,allocatable :: X2(:,:)
double precision,allocatable :: Y2(:,:)
double precision,allocatable :: KB_sta(:,:)
double precision,allocatable :: KC_sta(:,:)
double precision,allocatable :: KD_sta(:,:)
integer, allocatable :: supp_data_int(:)
double precision,allocatable :: supp_data_dbl(:)
double precision,allocatable :: Om(:), R(:,:)
! Output variables
double precision,intent(out) :: EcBSE(nspin)
!---------------------------------
! Compute (singlet) RPA screening
!---------------------------------
isp_W = 1
EcRPA = 0d0
allocate(OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS),rho_RPA(nOrb,nOrb,nS), &
Aph(nS,nS),Bph(nS,nS))
call phLR_A(isp_W,dRPA_W,nOrb,nC,nO,nV,nR,nS,1d0,eW,ERI,Aph)
if(.not.TDA_W) call phLR_B(isp_W,dRPA_W,nOrb,nC,nO,nV,nR,nS,1d0,ERI,Bph)
call phLR(TDA_W,nS,Aph,Bph,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
call RGW_excitation_density(nOrb,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA)
deallocate(XpY_RPA,XmY_RPA,Aph,Bph)
!-------------------
! Singlet manifold
!-------------------
if(singlet) then
write(*,*) '****************'
write(*,*) '*** Singlets ***'
write(*,*) '****************'
write(*,*)
ispin = 1
EcBSE(ispin) = 0d0
nOO = nO*(nO+1)/2
nVV = nV*(nV+1)/2
allocate(Om1(nVV),X1(nVV,nVV),Y1(nOO,nVV))
allocate(Om2(nOO),X2(nVV,nOO),Y2(nOO,nOO))
! Compute BSE excitation energies
! ---
! LAPACK
! ---
allocate(Bpp(nVV,nOO),Cpp(nVV,nVV),Dpp(nOO,nOO))
allocate(KB_sta(nVV,nOO),KC_sta(nVV,nVV),KD_sta(nOO,nOO))
call RGW_ppBSE_static_kernel_C(ispin,eta,nOrb,nC,nO,nV,nR,nS,nVV,1d0,ERI,OmRPA,rho_RPA,KC_sta)
call RGW_ppBSE_static_kernel_D(ispin,eta,nOrb,nC,nO,nV,nR,nS,nOO,1d0,ERI,OmRPA,rho_RPA,KD_sta)
if(.not.TDA) call RGW_ppBSE_static_kernel_B(ispin,eta,nOrb,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,KB_sta)
call ppLR_C(ispin,nOrb,nC,nO,nV,nR,nVV,1d0,eGW,ERI,Cpp)
call ppLR_D(ispin,nOrb,nC,nO,nV,nR,nOO,1d0,eGW,ERI,Dpp)
if(.not.TDA) call ppLR_B(ispin,nOrb,nC,nO,nV,nR,nOO,nVV,1d0,ERI,Bpp)
Bpp(:,:) = Bpp(:,:) + KB_sta(:,:)
Cpp(:,:) = Cpp(:,:) + KC_sta(:,:)
Dpp(:,:) = Dpp(:,:) + KD_sta(:,:)
call ppLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcBSE(ispin))
deallocate(Bpp,Cpp,Dpp,KB_sta,KC_sta,KD_sta)
!print*, 'LAPACK:'
!print*, Om2
!print*, Om1
! ---
! ---
! Davidson
! ---
!n_states = nOO + 5
!n_states_diag = n_states + 4
!allocate(Om(nOO+nVV), R(nOO+nVV,n_states_diag))
!supp_data_int = 1
!allocate(supp_data_int(supp_data_int_size))
!supp_data_int(1) = nS
!supp_data_dbl_size = nS + nOrb*nOrb*nS + 1
!allocate(supp_data_dbl(supp_data_dbl_size))
!! scalars
!supp_data_dbl(1) = eta
!i_data = 1
!! rho_RPA
!do q = 1, nOrb
! do p = 1, nOrb
! do m = 1, nS
! i_data = i_data + 1
! supp_data_dbl(i_data) = rho_RPA(p,q,m)
! enddo
! enddo
!enddo
!! OmRPA
!do m = 1, nS
! i_data = i_data + 1
! supp_data_dbl(i_data) = OmRPA(m)
!enddo
!call ppLR_davidson(ispin, TDA, nC, nO, nR, nOrb, nOO, nVV, &
! 1.d0, & ! lambda
! eGW(1), &
! 0.d0, & ! eF
! ERI(1,1,1,1), &
! supp_data_int(1), supp_data_int_size, &
! supp_data_dbl(1), supp_data_dbl_size, &
! Om(1), R(1,1), n_states, n_states_diag, "GW")
!deallocate(Om, R)
!deallocate(supp_data_dbl, supp_data_int)
!stop
! ---
call ppLR_transition_vectors(.true.,nOrb,nC,nO,nV,nR,nOO,nVV,dipole_int,Om1,X1,Y1,Om2,X2,Y2)
!----------------------------------------------------!
! Compute the dynamical screening at the ppBSE level !
!----------------------------------------------------!
if(dBSE) &
call RGW_ppBSE_dynamic_perturbation(ispin,dTDA,eta,nOrb,nC,nO,nV,nR,nS,nOO,nVV,eW,eGW,ERI,dipole_int,OmRPA,rho_RPA, &
Om1,X1,Y1,Om2,X2,Y2,KB_sta,KC_sta,KD_sta)
deallocate(Om1,X1,Y1,Om2,X2,Y2)
end if
!-------------------
! Triplet manifold
!-------------------
if(triplet) then
write(*,*) '****************'
write(*,*) '*** Triplets ***'
write(*,*) '****************'
write(*,*)
ispin = 2
EcBSE(ispin) = 0d0
nOO = nO*(nO-1)/2
nVV = nV*(nV-1)/2
allocate(Om1(nVV),X1(nVV,nVV),Y1(nOO,nVV))
allocate(Om2(nOO),X2(nVV,nOO),Y2(nOO,nOO))
! Compute BSE excitation energies
! ---
! LAPACK
! ---
allocate(Bpp(nVV,nOO),Cpp(nVV,nVV),Dpp(nOO,nOO))
allocate(KB_sta(nVV,nOO),KC_sta(nVV,nVV),KD_sta(nOO,nOO))
call RGW_ppBSE_static_kernel_C(ispin,eta,nOrb,nC,nO,nV,nR,nS,nVV,1d0,ERI,OmRPA,rho_RPA,KC_sta)
call RGW_ppBSE_static_kernel_D(ispin,eta,nOrb,nC,nO,nV,nR,nS,nOO,1d0,ERI,OmRPA,rho_RPA,KD_sta)
if(.not.TDA) call RGW_ppBSE_static_kernel_B(ispin,eta,nOrb,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,KB_sta)
call ppLR_C(ispin,nOrb,nC,nO,nV,nR,nVV,1d0,eGW,ERI,Cpp)
call ppLR_D(ispin,nOrb,nC,nO,nV,nR,nOO,1d0,eGW,ERI,Dpp)
if(.not.TDA) call ppLR_B(ispin,nOrb,nC,nO,nV,nR,nOO,nVV,1d0,ERI,Bpp)
Bpp(:,:) = Bpp(:,:) + KB_sta(:,:)
Cpp(:,:) = Cpp(:,:) + KC_sta(:,:)
Dpp(:,:) = Dpp(:,:) + KD_sta(:,:)
call ppLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcBSE(ispin))
deallocate(Bpp,Cpp,Dpp,KB_sta,KC_sta,KD_sta)
!print*, 'LAPACK:'
!print*, Om2
!print*, Om1
! ---
! Davidson
! ---
!n_states = nOO + 5
!n_states_diag = n_states + 4
!allocate(Om(nOO+nVV), R(nOO+nVV,n_states_diag))
!supp_data_int = 1
!allocate(supp_data_int(supp_data_int_size))
!supp_data_int(1) = nS
!supp_data_dbl_size = nS + nOrb*nOrb*nS + 1
!allocate(supp_data_dbl(supp_data_dbl_size))
!! scalars
!supp_data_dbl(1) = eta
!i_data = 1
!! rho_RPA
!do q = 1, nOrb
! do p = 1, nOrb
! do m = 1, nS
! i_data = i_data + 1
! supp_data_dbl(i_data) = rho_RPA(p,q,m)
! enddo
! enddo
!enddo
!! OmRPA
!do m = 1, nS
! i_data = i_data + 1
! supp_data_dbl(i_data) = OmRPA(m)
!enddo
!call ppLR_davidson(ispin, TDA, nC, nO, nR, nOrb, nOO, nVV, &
! 1.d0, & ! lambda
! eGW(1), &
! 0.d0, & ! eF
! ERI(1,1,1,1), &
! supp_data_int(1), supp_data_int_size, &
! supp_data_dbl(1), supp_data_dbl_size, &
! Om(1), R(1,1), n_states, n_states_diag, "GW")
!deallocate(Om, R)
!deallocate(supp_data_dbl, supp_data_int)
!stop
! ---
EcBSE(ispin) = 3d0*EcBSE(ispin)
call ppLR_transition_vectors(.false.,nOrb,nC,nO,nV,nR,nOO,nVV,dipole_int,Om1,X1,Y1,Om2,X2,Y2)
!----------------------------------------------------!
! Compute the dynamical screening at the ppBSE level !
!----------------------------------------------------!
if(dBSE) &
call RGW_ppBSE_dynamic_perturbation(ispin,dTDA,eta,nOrb,nC,nO,nV,nR,nS,nOO,nVV,eW,eGW,ERI,dipole_int,OmRPA,rho_RPA, &
Om1,X1,Y1,Om2,X2,Y2,KB_sta,KC_sta,KD_sta)
deallocate(Om1,X1,Y1,Om2,X2,Y2)
end if
end subroutine
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