LCPQ
/
quack
mirror of https://github.com/pfloos/quack
4
1
Fork 0
Code Releases Activity
quack/src/GT/G0T0pp.f90

301 lines
10 KiB
Fortran
Raw Blame History

subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,doppBSE,singlet,triplet, &
linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF)
! Perform one-shot calculation with a T-matrix self-energy (G0T0)
implicit none
include 'parameters.h'
! Input variables
logical,intent(in) :: doACFDT
logical,intent(in) :: exchange_kernel
logical,intent(in) :: doXBS
logical,intent(in) :: dophBSE
logical,intent(in) :: doppBSE
logical,intent(in) :: TDA_T
logical,intent(in) :: TDA
logical,intent(in) :: dBSE
logical,intent(in) :: dTDA
logical,intent(in) :: singlet
logical,intent(in) :: triplet
logical,intent(in) :: linearize
double precision,intent(in) :: eta
logical,intent(in) :: regularize
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) :: eHF(nBas)
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
! Local variables
integer :: ispin
integer :: iblock
integer :: nOOs,nOOt
integer :: nVVs,nVVt
double precision :: EcRPA(nspin)
double precision :: EcBSE(nspin)
double precision :: EcGM
double precision,allocatable :: Bpp(:,:)
double precision,allocatable :: Cpp(:,:)
double precision,allocatable :: Dpp(:,:)
double precision,allocatable :: Om1s(:),Om1t(:)
double precision,allocatable :: X1s(:,:),X1t(:,:)
double precision,allocatable :: Y1s(:,:),Y1t(:,:)
double precision,allocatable :: rho1s(:,:,:),rho1t(:,:,:)
double precision,allocatable :: Om2s(:),Om2t(:)
double precision,allocatable :: X2s(:,:),X2t(:,:)
double precision,allocatable :: Y2s(:,:),Y2t(:,:)
double precision,allocatable :: rho2s(:,:,:),rho2t(:,:,:)
double precision,allocatable :: Sig(:)
double precision,allocatable :: Z(:)
double precision,allocatable :: eGT(:)
double precision,allocatable :: eGTlin(:)
! Output variables
! Hello world
write(*,*)
write(*,*)'************************************************'
write(*,*)'| One-shot G0T0 calculation |'
write(*,*)'************************************************'
write(*,*)
! Dimensions of the pp-RPA linear reponse matrices
! nOOs = nO*(nO + 1)/2
! nVVs = nV*(nV + 1)/2
nOOs = nO*nO
nVVs = nV*nV
nOOt = nO*(nO - 1)/2
nVVt = nV*(nV - 1)/2
! Memory allocation
allocate(Om1s(nVVs),X1s(nVVs,nVVs),Y1s(nOOs,nVVs), &
Om2s(nOOs),X2s(nVVs,nOOs),Y2s(nOOs,nOOs), &
rho1s(nBas,nBas,nVVs),rho2s(nBas,nBas,nOOs), &
Om1t(nVVt),X1t(nVVt,nVVt),Y1t(nOOt,nVVt), &
Om2t(nOOt),X2t(nVVt,nOOt),Y2t(nOOt,nOOt), &
rho1t(nBas,nBas,nVVt),rho2t(nBas,nBas,nOOt), &
Sig(nBas),Z(nBas),eGT(nBas),eGTlin(nBas))
!----------------------------------------------
! alpha-beta block
!----------------------------------------------
ispin = 1
! iblock = 1
iblock = 3
! Compute linear response
allocate(Bpp(nVVs,nOOs),Cpp(nVVs,nVVs),Dpp(nOOs,nOOs))
if(.not.TDA_T) call ppLR_B(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,ERI,Bpp)
call ppLR_C(iblock,nBas,nC,nO,nV,nR,nVVs,1d0,eHF,ERI,Cpp)
call ppLR_D(iblock,nBas,nC,nO,nV,nR,nOOs,1d0,eHF,ERI,Dpp)
call ppLR(TDA_T,nOOs,nVVs,Bpp,Cpp,Dpp,Om1s,X1s,Y1s,Om2s,X2s,Y2s,EcRPA(ispin))
deallocate(Bpp,Cpp,Dpp)
call print_excitation_energies('ppRPA@HF (N+2)',iblock,nVVs,Om1s(:))
call print_excitation_energies('ppRPA@HF (N-2)',iblock,nOOs,Om2s(:))
!----------------------------------------------
! alpha-alpha block
!----------------------------------------------
ispin = 2
! iblock = 2
iblock = 4
! Compute linear response
allocate(Bpp(nVVt,nOOt),Cpp(nVVt,nVVt),Dpp(nOOt,nOOt))
if(.not.TDA_T) call ppLR_B(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,ERI,Bpp)
call ppLR_C(iblock,nBas,nC,nO,nV,nR,nVVt,1d0,eHF,ERI,Cpp)
call ppLR_D(iblock,nBas,nC,nO,nV,nR,nOOt,1d0,eHF,ERI,Dpp)
call ppLR(TDA_T,nOOt,nVVt,Bpp,Cpp,Dpp,Om1t,X1t,Y1t,Om2t,X2t,Y2t,EcRPA(ispin))
deallocate(Bpp,Cpp,Dpp)
call print_excitation_energies('ppRPA (N+2)',iblock,nVVt,Om1t)
call print_excitation_energies('ppRPA (N-2)',iblock,nOOt,Om2t)
!----------------------------------------------
! Compute excitation densities
!----------------------------------------------
! iblock = 1
iblock = 3
call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s)
! iblock = 2
iblock = 4
call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t)
!----------------------------------------------
! Compute T-matrix version of the self-energy
!----------------------------------------------
call GTpp_self_energy_diag(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,Om1s,rho1s,Om2s,rho2s, &
Om1t,rho1t,Om2t,rho2t,EcGM,Sig,Z)
!----------------------------------------------
! Solve the quasi-particle equation
!----------------------------------------------
if(linearize) then
write(*,*) ' *** Quasiparticle energies obtained by linearization *** '
write(*,*)
eGT(:) = eHF(:) + Z(:)*Sig(:)
else
write(*,*) ' *** Quasiparticle energies obtained by root search (experimental) *** '
write(*,*)
call GTpp_QP_graph(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,Om1s,rho1s,Om2s,rho2s, &
Om1t,rho1t,Om2t,rho2t,eHF,eGT,Z)
end if
!----------------------------------------------
! Dump results
!----------------------------------------------
! Compute the ppRPA correlation energy
ispin = 1
! iblock = 1
iblock = 3
allocate(Bpp(nVVs,nOOs),Cpp(nVVs,nVVs),Dpp(nOOs,nOOs))
if(.not.TDA_T) call ppLR_B(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,ERI,Bpp)
call ppLR_C(iblock,nBas,nC,nO,nV,nR,nVVs,1d0,eGT,ERI,Cpp)
call ppLR_D(iblock,nBas,nC,nO,nV,nR,nOOs,1d0,eGT,ERI,Dpp)
call ppLR(TDA_T,nOOs,nVVs,Bpp,Cpp,Dpp,Om1s,X1s,Y1s,Om2s,X2s,Y2s,EcRPA(ispin))
deallocate(Bpp,Cpp,Dpp)
ispin = 2
! iblock = 2
iblock = 4
allocate(Bpp(nVVt,nOOt),Cpp(nVVt,nVVt),Dpp(nOOt,nOOt))
if(.not.TDA_T) call ppLR_B(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,ERI,Bpp)
call ppLR_C(iblock,nBas,nC,nO,nV,nR,nVVt,1d0,eGT,ERI,Cpp)
call ppLR_D(iblock,nBas,nC,nO,nV,nR,nOOt,1d0,eGT,ERI,Dpp)
call ppLR(TDA_T,nOOt,nVVt,Bpp,Cpp,Dpp,Om1t,X1t,Y1t,Om2t,X2t,Y2t,EcRPA(ispin))
deallocate(Bpp,Cpp,Dpp)
EcRPA(1) = EcRPA(1) - EcRPA(2)
EcRPA(2) = 3d0*EcRPA(2)
call print_G0T0pp(nBas,nO,eHF,ENuc,ERHF,Sig,Z,eGT,EcGM,EcRPA)
! Perform BSE calculation
if(dophBSE) then
call GTpp_phBSE(TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,nOOt,nVVt, &
Om1s,X1s,Y1s,Om2s,X2s,Y2s,rho1s,rho2s,Om1t,X1t,Y1t,Om2t,X2t,Y2t,rho1t,rho2t, &
ERI,dipole_int,eHF,eGT,EcBSE)
if(exchange_kernel) then
EcBSE(1) = 0.5d0*EcBSE(1)
EcBSE(2) = 1.5d0*EcBSE(1)
end if
write(*,*)
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A50,F20.10,A3)') 'Tr@phBSE@G0T0pp correlation energy (singlet) =',EcBSE(1),' au'
write(*,'(2X,A50,F20.10,A3)') 'Tr@phBSE@G0T0pp correlation energy (triplet) =',EcBSE(2),' au'
write(*,'(2X,A50,F20.10,A3)') 'Tr@phBSE@G0T0pp correlation energy =',EcBSE(1) + EcBSE(2),' au'
write(*,'(2X,A50,F20.10,A3)') 'Tr@phBSE@G0T0pp total energy =',ENuc + ERHF + EcBSE(1) + EcBSE(2),' au'
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)
! Compute the BSE correlation energy via the adiabatic connection
if(doACFDT) then
write(*,*) '--------------------------------------------------------'
write(*,*) 'Adiabatic connection version of phBSE correlation energy'
write(*,*) '--------------------------------------------------------'
write(*,*)
if(doXBS) then
write(*,*) '*** scaled screening version (XBS) ***'
write(*,*)
end if
call GTpp_phACFDT(exchange_kernel,doXBS,.false.,TDA_T,TDA,dophBSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS, &
nOOs,nVVs,nOOt,nVVt,Om1s,X1s,Y1s,Om2s,X2s,Y2s,rho1s,rho2s,Om1t,X1t,Y1t, &
Om2t,X2t,Y2t,rho1t,rho2t,ERI,eHF,eGT,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,A3)') 'AC@phBSE@G0T0pp correlation energy (singlet) =',EcBSE(1),' au'
write(*,'(2X,A50,F20.10,A3)') 'AC@phBSE@G0T0pp correlation energy (triplet) =',EcBSE(2),' au'
write(*,'(2X,A50,F20.10,A3)') 'AC@phBSE@G0T0pp correlation energy =',EcBSE(1) + EcBSE(2),' au'
write(*,'(2X,A50,F20.10,A3)') 'AC@phBSE@G0T0pp total energy =',ENuc + ERHF + EcBSE(1) + EcBSE(2),' au'
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)
end if
end if
if(doppBSE) then
call GTpp_ppBSE(TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt, &
Om1s,X1s,Y1s,Om2s,X2s,Y2s,rho1s,rho2s,Om1t,X1t,Y1t,Om2t,X2t,Y2t,rho1t,rho2t, &
ERI,dipole_int,eHF,eGT,EcBSE)
write(*,*)
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0T0pp correlation energy (singlet) =',EcBSE(1),' au'
write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0T0pp correlation energy (triplet) =',EcBSE(2),' au'
write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0T0pp correlation energy =',EcBSE(1) + EcBSE(2),' au'
write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0T0pp total energy =',ENuc + ERHF + EcBSE(1) + EcBSE(2),' au'
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)
end if
end subroutine
View Git Blame Copy Permalink