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quack/src/GT/evRGTpp.f90

327 lines
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Fortran
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subroutine evRGTpp(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,singlet,triplet, &
linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF)
! Perform eigenvalue self-consistent calculation with a T-matrix self-energy (evGT)
implicit none
include 'parameters.h'
! Input variables
logical,intent(in) :: dotest
integer,intent(in) :: maxSCF
integer,intent(in) :: max_diis
double precision,intent(in) :: thresh
logical,intent(in) :: doACFDT
logical,intent(in) :: exchange_kernel
logical,intent(in) :: doXBS
logical,intent(in) :: BSE
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 :: nSCF
integer :: n_diis
double precision :: rcond
double precision :: Conv
integer :: ispin
integer :: iblock
integer :: nOOs,nOOt
integer :: nVVs,nVVt
double precision :: EcGM
double precision :: EcRPA(nspin)
double precision :: EcBSE(nspin)
double precision,allocatable :: error_diis(:,:)
double precision,allocatable :: e_diis(:,:)
double precision,allocatable :: eGT(:)
double precision,allocatable :: eOld(:)
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(:)
! Output variables
! Hello world
write(*,*)
write(*,*)'*********************************'
write(*,*)'* Restricted evGTpp Calculation *'
write(*,*)'*********************************'
write(*,*)
! TDA for T
if(TDA_T) then
write(*,*) 'Tamm-Dancoff approximation for pp T-matrix!'
write(*,*)
end if
! TDA
if(TDA) then
write(*,*) 'Tamm-Dancoff approximation activated!'
write(*,*)
end if
! Dimensions of the pp-RPA linear reponse matrices
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), &
eGT(nBas),eOld(nBas),Z(nBas),Sig(nBas), &
error_diis(nBas,max_diis),e_diis(nBas,max_diis))
! Initialization
nSCF = 0
n_diis = 0
Conv = 1d0
e_diis(:,:) = 0d0
error_diis(:,:) = 0d0
eGT(:) = eHF(:)
eOld(:) = eGT(:)
Z(:) = 1d0
rcond = 0d0
!------------------------------------------------------------------------
! Main loop
!------------------------------------------------------------------------
do while(Conv > thresh .and. nSCF <= maxSCF)
!----------------------------------------------
! alpha-beta block
!----------------------------------------------
ispin = 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,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)
!----------------------------------------------
! alpha-alpha block
!----------------------------------------------
ispin = 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,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)
!----------------------------------------------
! Compute T-matrix version of the self-energy
!----------------------------------------------
iblock = 3
call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s)
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
!----------------------------------------------
if(regularize) then
call GTpp_regularization(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eGT,Om1s,rho1s,Om2s,rho2s)
call GTpp_regularization(eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eGT,Om1t,rho1t,Om2t,rho2t)
end if
call GTpp_self_energy_diag(eta,nBas,nC,nO,nV,nR,nooS,nVVt,nOOt,nVVt,eGT,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(:) + Sig(:)
else
write(*,*) ' *** Quasiparticle energies obtained by root search *** '
write(*,*)
call GTpp_QP_graph(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,Om1s,rho1s,Om2s,rho2s, &
Om1t,rho1t,Om2t,rho2t,eOld,eOld,eGT,Z)
end if
! Convergence criteria
Conv = maxval(abs(eGT(:) - eOld(:)))
!----------------------------------------------
! Dump results
!----------------------------------------------
call print_evRGTpp(nBas,nO,nSCF,Conv,eHF,ENuc,ERHF,Sig,Z,eGT,EcGM,EcRPA)
! DIIS extrapolation
n_diis = min(n_diis+1,max_diis)
call DIIS_extrapolation(rcond,nBas,nBas,n_diis,error_diis,e_diis,eGT(:)-eOld(:),eGT(:))
! Reset DIIS if required
if(abs(rcond) < 1d-15) n_diis = 0
! Save quasiparticles energy for next cycle
eOld(:) = eGT(:)
! Increment
nSCF = nSCF + 1
end do
!------------------------------------------------------------------------
! End main loop
!------------------------------------------------------------------------
! Perform BSE calculation
if(BSE) 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,eGT,eGT,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@phBSE@evGTpp correlation energy (singlet) =',EcBSE(1)
write(*,'(2X,A50,F20.10)') 'Tr@phBSE@evGTpp correlation energy (triplet) =',EcBSE(2)
write(*,'(2X,A50,F20.10)') 'Tr@phBSE@evGTpp correlation energy =',sum(EcBSE)
write(*,'(2X,A50,F20.10)') 'Tr@phBSE@evGTpp total energy =',ENuc + ERHF + sum(EcBSE)
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 GTpp_phACFDT(exchange_kernel,doXBS,.false.,TDA_T,TDA,BSE,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,eGT,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)') 'AC@phBSE@evGTpp correlation energy (singlet) =',EcBSE(1)
write(*,'(2X,A50,F20.10)') 'AC@phBSE@evGTpp correlation energy (triplet) =',EcBSE(2)
write(*,'(2X,A50,F20.10)') 'AC@phBSE@evGTpp correlation energy =',sum(EcBSE)
write(*,'(2X,A50,F20.10)') 'AC@phBSE@evGTpp total energy =',ENuc + ERHF + sum(EcBSE)
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)
end if
end if
! Testing zone
if(dotest) then
call dump_test_value('R','evGTpp correlation energy',sum(EcRPA))
call dump_test_value('R','evGTpp HOMO energy',eGT(nO))
call dump_test_value('R','evGTpp LUMO energy',eGT(nO+1))
end if
end subroutine
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