mirror of
https://github.com/pfloos/quack
synced 2024-09-02 01:23:44 +02:00
342 lines
11 KiB
Fortran
342 lines
11 KiB
Fortran
|
subroutine qsGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE2,TDA_T,TDA, &
|
||
|
dBSE,dTDA,evDyn,singlet,triplet,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,ERHF, &
|
||
|
S,X,T,V,Hc,ERI_AO,ERI_MO,dipole_int_AO,dipole_int_MO,PHF,cHF,eHF)
|
||
|
|
||
|
! Perform a quasiparticle self-consistent GTeh calculation
|
||
|
|
||
|
implicit none
|
||
|
include 'parameters.h'
|
||
|
|
||
|
! Input variables
|
||
|
|
||
|
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) :: BSE2
|
||
|
logical,intent(in) :: TDA_T
|
||
|
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
|
||
|
logical,intent(in) :: regularize
|
||
|
|
||
|
integer,intent(in) :: nNuc
|
||
|
double precision,intent(in) :: ZNuc(nNuc)
|
||
|
double precision,intent(in) :: rNuc(nNuc,ncart)
|
||
|
double precision,intent(in) :: ENuc
|
||
|
|
||
|
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) :: ERHF
|
||
|
double precision,intent(in) :: eHF(nBas)
|
||
|
double precision,intent(in) :: cHF(nBas,nBas)
|
||
|
double precision,intent(in) :: PHF(nBas,nBas)
|
||
|
double precision,intent(in) :: S(nBas,nBas)
|
||
|
double precision,intent(in) :: T(nBas,nBas)
|
||
|
double precision,intent(in) :: V(nBas,nBas)
|
||
|
double precision,intent(in) :: Hc(nBas,nBas)
|
||
|
double precision,intent(in) :: X(nBas,nBas)
|
||
|
double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas)
|
||
|
double precision,intent(inout):: ERI_MO(nBas,nBas,nBas,nBas)
|
||
|
double precision,intent(in) :: dipole_int_AO(nBas,nBas,ncart)
|
||
|
double precision,intent(in) :: dipole_int_MO(nBas,nBas,ncart)
|
||
|
|
||
|
! Local variables
|
||
|
|
||
|
integer :: nSCF
|
||
|
integer :: nBasSq
|
||
|
integer :: ispin
|
||
|
integer :: n_diis
|
||
|
double precision :: ET
|
||
|
double precision :: EV
|
||
|
double precision :: EJ
|
||
|
double precision :: Ex
|
||
|
double precision :: EqsGT
|
||
|
double precision :: EcRPA
|
||
|
double precision :: EcBSE(nspin)
|
||
|
double precision :: EcAC(nspin)
|
||
|
double precision :: EcGM
|
||
|
double precision :: Conv
|
||
|
double precision :: rcond
|
||
|
double precision,external :: trace_matrix
|
||
|
double precision :: dipole(ncart)
|
||
|
|
||
|
logical :: print_T = .true.
|
||
|
double precision,allocatable :: error_diis(:,:)
|
||
|
double precision,allocatable :: F_diis(:,:)
|
||
|
double precision,allocatable :: OmRPA(:)
|
||
|
double precision,allocatable :: XpY_RPA(:,:)
|
||
|
double precision,allocatable :: XmY_RPA(:,:)
|
||
|
double precision,allocatable :: rhoL_RPA(:,:,:)
|
||
|
double precision,allocatable :: rhoR_RPA(:,:,:)
|
||
|
double precision,allocatable :: c(:,:)
|
||
|
double precision,allocatable :: cp(:,:)
|
||
|
double precision,allocatable :: eGT(:)
|
||
|
double precision,allocatable :: eOld(:)
|
||
|
double precision,allocatable :: P(:,:)
|
||
|
double precision,allocatable :: F(:,:)
|
||
|
double precision,allocatable :: Fp(:,:)
|
||
|
double precision,allocatable :: J(:,:)
|
||
|
double precision,allocatable :: K(:,:)
|
||
|
double precision,allocatable :: SigC(:,:)
|
||
|
double precision,allocatable :: SigCp(:,:)
|
||
|
double precision,allocatable :: SigCm(:,:)
|
||
|
double precision,allocatable :: Z(:)
|
||
|
double precision,allocatable :: error(:,:)
|
||
|
|
||
|
! Hello world
|
||
|
|
||
|
write(*,*)
|
||
|
write(*,*)'************************************************'
|
||
|
write(*,*)'| Self-consistent qsGTeh calculation |'
|
||
|
write(*,*)'************************************************'
|
||
|
write(*,*)
|
||
|
|
||
|
! Warning
|
||
|
|
||
|
write(*,*) '!! ERIs in MO basis will be overwritten in qsGTeh !!'
|
||
|
write(*,*)
|
||
|
|
||
|
! Stuff
|
||
|
|
||
|
nBasSq = nBas*nBas
|
||
|
|
||
|
! TDA for T
|
||
|
|
||
|
if(TDA_T) 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(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),SigC(nBas,nBas),SigCp(nBas,nBas),SigCm(nBas,nBas),Z(nBas), &
|
||
|
OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS),rhoL_RPA(nBas,nBas,nS),rhoR_RPA(nBas,nBas,nS), &
|
||
|
error(nBas,nBas),error_diis(nBasSq,max_diis),F_diis(nBasSq,max_diis))
|
||
|
|
||
|
! Initialization
|
||
|
|
||
|
nSCF = -1
|
||
|
n_diis = 0
|
||
|
ispin = 2
|
||
|
Conv = 1d0
|
||
|
P(:,:) = PHF(:,:)
|
||
|
eGT(:) = eHF(:)
|
||
|
eOld(:) = eHF(:)
|
||
|
c(:,:) = cHF(:,:)
|
||
|
F_diis(:,:) = 0d0
|
||
|
error_diis(:,:) = 0d0
|
||
|
rcond = 0d0
|
||
|
|
||
|
!------------------------------------------------------------------------
|
||
|
! Main loop
|
||
|
!------------------------------------------------------------------------
|
||
|
|
||
|
do while(Conv > thresh .and. nSCF <= maxSCF)
|
||
|
|
||
|
! Increment
|
||
|
|
||
|
nSCF = nSCF + 1
|
||
|
|
||
|
! Buid Coulomb matrix
|
||
|
|
||
|
call Coulomb_matrix_AO_basis(nBas,P,ERI_AO,J)
|
||
|
|
||
|
! Compute exchange part of the self-energy
|
||
|
|
||
|
call exchange_matrix_AO_basis(nBas,P,ERI_AO,K)
|
||
|
|
||
|
! AO to MO transformation of two-electron integrals
|
||
|
|
||
|
call AOtoMO_integral_transform(1,1,1,1,nBas,c,ERI_AO,ERI_MO)
|
||
|
|
||
|
! Compute linear response
|
||
|
|
||
|
call linear_response(ispin,.false.,TDA_T,eta,nBas,nC,nO,nV,nR,nS,1d0,eGT,ERI_MO, &
|
||
|
EcRPA,OmRPA,XpY_RPA,XmY_RPA)
|
||
|
if(print_T) call print_excitation('RPA@qsGTeh ',ispin,nS,OmRPA)
|
||
|
|
||
|
! 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)
|
||
|
|
||
|
if(regularize) then
|
||
|
|
||
|
! call regularized_self_energy_correlation(eta,nBas,nC,nO,nV,nR,nS,eGT,OmRPA,rhoL_RPA,rhoR_RPA,EcGM,SigC)
|
||
|
! call regularized_renormalization_factor(eta,nBas,nC,nO,nV,nR,nS,eGT,OmRPA,rhoL_RPA,rhoR_RPA,Z)
|
||
|
|
||
|
else
|
||
|
|
||
|
call GTeh_self_energy(eta,nBas,nC,nO,nV,nR,nS,eGT,OmRPA,rhoL_RPA,rhoR_RPA,EcGM,SigC)
|
||
|
call GTeh_renormalization_factor(eta,nBas,nC,nO,nV,nR,nS,eGT,OmRPA,rhoL_RPA,rhoR_RPA,Z)
|
||
|
|
||
|
endif
|
||
|
|
||
|
! Make correlation self-energy Hermitian and transform it back to AO basis
|
||
|
|
||
|
SigCp = 0.5d0*(SigC + transpose(SigC))
|
||
|
SigCm = 0.5d0*(SigC - transpose(SigC))
|
||
|
|
||
|
call MOtoAO_transform(nBas,S,c,SigCp)
|
||
|
|
||
|
! Solve the quasi-particle equation
|
||
|
|
||
|
F(:,:) = Hc(:,:) + J(:,:) + 0.5d0*K(:,:) + SigCp(:,:)
|
||
|
|
||
|
! Compute commutator and convergence criteria
|
||
|
|
||
|
error = matmul(F,matmul(P,S)) - matmul(matmul(S,P),F)
|
||
|
|
||
|
! DIIS extrapolation
|
||
|
|
||
|
if(max_diis > 1) then
|
||
|
|
||
|
n_diis = min(n_diis+1,max_diis)
|
||
|
call DIIS_extrapolation(rcond,nBasSq,nBasSq,n_diis,error_diis,F_diis,error,F)
|
||
|
|
||
|
end if
|
||
|
|
||
|
! Diagonalize Hamiltonian in AO basis
|
||
|
|
||
|
Fp = matmul(transpose(X),matmul(F,X))
|
||
|
cp(:,:) = Fp(:,:)
|
||
|
call diagonalize_matrix(nBas,cp,eGT)
|
||
|
c = matmul(X,cp)
|
||
|
SigCp = matmul(transpose(c),matmul(SigCp,c))
|
||
|
|
||
|
! Compute new density matrix in the AO basis
|
||
|
|
||
|
P(:,:) = 2d0*matmul(c(:,1:nO),transpose(c(:,1:nO)))
|
||
|
|
||
|
! Save quasiparticles energy for next cycle
|
||
|
|
||
|
Conv = maxval(abs(error))
|
||
|
eOld(:) = eGT(:)
|
||
|
|
||
|
!------------------------------------------------------------------------
|
||
|
! Compute total energy
|
||
|
!------------------------------------------------------------------------
|
||
|
|
||
|
! Kinetic energy
|
||
|
|
||
|
ET = trace_matrix(nBas,matmul(P,T))
|
||
|
|
||
|
! Potential energy
|
||
|
|
||
|
EV = trace_matrix(nBas,matmul(P,V))
|
||
|
|
||
|
! Coulomb energy
|
||
|
|
||
|
EJ = 0.5d0*trace_matrix(nBas,matmul(P,J))
|
||
|
|
||
|
! Exchange energy
|
||
|
|
||
|
Ex = 0.25d0*trace_matrix(nBas,matmul(P,K))
|
||
|
|
||
|
! Total energy
|
||
|
|
||
|
EqsGT = ET + EV + EJ + Ex
|
||
|
|
||
|
! Print results
|
||
|
|
||
|
call dipole_moment(nBas,P,nNuc,ZNuc,rNuc,dipole_int_AO,dipole)
|
||
|
call print_qsGTeh(nBas,nO,nSCF,Conv,thresh,eHF,eGT,c,SigCp,Z,ENuc,ET,EV,EJ,Ex,EcGM,EcRPA,EqsGT,dipole)
|
||
|
|
||
|
enddo
|
||
|
!------------------------------------------------------------------------
|
||
|
! End main loop
|
||
|
!------------------------------------------------------------------------
|
||
|
|
||
|
! Did it actually converge?
|
||
|
|
||
|
if(nSCF == maxSCF+1) then
|
||
|
|
||
|
write(*,*)
|
||
|
write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
|
||
|
write(*,*)' Convergence failed '
|
||
|
write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
|
||
|
write(*,*)
|
||
|
|
||
|
stop
|
||
|
|
||
|
endif
|
||
|
|
||
|
! Deallocate memory
|
||
|
|
||
|
deallocate(c,cp,P,F,Fp,J,K,SigC,SigCp,SigCm,Z,OmRPA,XpY_RPA,XmY_RPA,rhoL_RPA,rhoR_RPA,error,error_diis,F_diis)
|
||
|
|
||
|
! Perform BSE calculation
|
||
|
|
||
|
! 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, &
|
||
|
! eGW,eGW,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@qsGW correlation energy (singlet) =',EcBSE(1)
|
||
|
! write(*,'(2X,A50,F20.10)') 'Tr@BSE@qsGW correlation energy (triplet) =',EcBSE(2)
|
||
|
! write(*,'(2X,A50,F20.10)') 'Tr@BSE@qsGW correlation energy =',EcBSE(1) + EcBSE(2)
|
||
|
! write(*,'(2X,A50,F20.10)') 'Tr@BSE@qsGW total energy =',ENuc + EqsGW + 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 correlation energy'
|
||
|
! write(*,*) '------------------------------------------------------'
|
||
|
! write(*,*)
|
||
|
|
||
|
! if(doXBS) then
|
||
|
|
||
|
! write(*,*) '*** scaled screening version (XBS) ***'
|
||
|
! write(*,*)
|
||
|
|
||
|
! end if
|
||
|
|
||
|
! call ACFDT(exchange_kernel,doXBS,.true.,TDA_T,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,eGW,eGW,EcAC)
|
||
|
|
||
|
! write(*,*)
|
||
|
! write(*,*)'-------------------------------------------------------------------------------'
|
||
|
! write(*,'(2X,A50,F20.10)') 'AC@BSE@qsGW correlation energy (singlet) =',EcAC(1)
|
||
|
! write(*,'(2X,A50,F20.10)') 'AC@BSE@qsGW correlation energy (triplet) =',EcAC(2)
|
||
|
! write(*,'(2X,A50,F20.10)') 'AC@BSE@qsGW correlation energy =',EcAC(1) + EcAC(2)
|
||
|
! write(*,'(2X,A50,F20.10)') 'AC@BSE@qsGW total energy =',ENuc + EqsGW + EcAC(1) + EcAC(2)
|
||
|
! write(*,*)'-------------------------------------------------------------------------------'
|
||
|
! write(*,*)
|
||
|
|
||
|
! end if
|
||
|
|
||
|
! end if
|
||
|
|
||
|
end subroutine
|