mirror of https://github.com/pfloos/quack
376 lines
11 KiB
Fortran
376 lines
11 KiB
Fortran
subroutine SRG_qsGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE2,TDA_W,TDA, &
|
|
dBSE,dTDA,singlet,triplet,eta,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 GW calculation
|
|
|
|
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) :: BSE2
|
|
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) :: 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(inout):: dipole_int_MO(nBas,nBas,ncart)
|
|
|
|
! Local variables
|
|
|
|
integer :: nSCF
|
|
integer :: nBasSq
|
|
integer :: ispin
|
|
integer :: ixyz
|
|
integer :: n_diis
|
|
double precision :: ET
|
|
double precision :: EV
|
|
double precision :: EJ
|
|
double precision :: Ex
|
|
double precision :: EqsGW
|
|
double precision :: EcRPA
|
|
double precision :: EcBSE(nspin)
|
|
double precision :: EcGM
|
|
double precision :: Conv
|
|
double precision :: rcond
|
|
double precision :: tao,tao1,tao2,tsrg,tsrg1,tsrg2,tlr,tlr1,tlr2,t1,t2,tt,tmo1,tmo2,tmo,tex,tex1,tex2
|
|
double precision,external :: trace_matrix
|
|
double precision :: dipole(ncart)
|
|
|
|
logical :: dRPA = .true.
|
|
logical :: print_W = .true.
|
|
double precision,allocatable :: error_diis(:,:)
|
|
double precision,allocatable :: F_diis(:,:)
|
|
double precision,allocatable :: Aph(:,:)
|
|
double precision,allocatable :: Bph(:,:)
|
|
double precision,allocatable :: Om(:)
|
|
double precision,allocatable :: XpY(:,:)
|
|
double precision,allocatable :: XmY(:,:)
|
|
double precision,allocatable :: rho(:,:,:)
|
|
double precision,allocatable :: c(:,:)
|
|
double precision,allocatable :: cp(:,:)
|
|
double precision,allocatable :: eGW(:)
|
|
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 :: Z(:)
|
|
double precision,allocatable :: error(:,:)
|
|
|
|
double precision,parameter :: flow = 500d0
|
|
|
|
! Hello world
|
|
|
|
write(*,*)
|
|
write(*,*)'***********************************'
|
|
write(*,*)'* Restricted SRG-qsGW Calculation *'
|
|
write(*,*)'***********************************'
|
|
write(*,*)
|
|
|
|
! Warning
|
|
|
|
write(*,*) '!! ERIs in MO basis will be overwritten in qsGW !!'
|
|
write(*,*)
|
|
|
|
! Stuff
|
|
|
|
nBasSq = nBas*nBas
|
|
|
|
! TDA for W
|
|
|
|
if(TDA_W) 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(eGW(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),Z(nBas),Aph(nS,nS),Bph(nS,nS), &
|
|
Om(nS),XpY(nS,nS),XmY(nS,nS),rho(nBas,nBas,nS),error(nBas,nBas),error_diis(nBasSq,max_diis),F_diis(nBasSq,max_diis))
|
|
|
|
! Initialization
|
|
|
|
nSCF = -1
|
|
n_diis = 0
|
|
ispin = 1
|
|
Conv = 1d0
|
|
P(:,:) = PHF(:,:)
|
|
eGW(:) = 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 Hartree matrix
|
|
call wall_time(t1)
|
|
call Hartree_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)
|
|
call wall_time(t2)
|
|
tt=tt+t2-t1
|
|
|
|
! AO to MO transformation of two-electron integrals
|
|
|
|
call wall_time(tao1)
|
|
|
|
do ixyz=1,ncart
|
|
call AOtoMO(nBas,cHF,dipole_int_AO(:,:,ixyz),dipole_int_MO(:,:,ixyz))
|
|
end do
|
|
|
|
call AOtoMO_ERI_RHF(nBas,c,ERI_AO,ERI_MO)
|
|
|
|
call wall_time(tao2)
|
|
|
|
tao = tao + tao2 -tao1
|
|
|
|
! Compute linear response
|
|
|
|
call wall_time(tlr1)
|
|
|
|
call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI_MO,Aph)
|
|
if(.not.TDA_W) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI_MO,Bph)
|
|
|
|
call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY)
|
|
|
|
call wall_time(tlr2)
|
|
|
|
tlr = tlr + tlr2 -tlr1
|
|
|
|
if(print_W) call print_excitation_energies('phRPA@RGW','singlet',nS,Om)
|
|
|
|
! Compute correlation part of the self-energy
|
|
|
|
call wall_time(tex1)
|
|
|
|
call GW_excitation_density(nBas,nC,nO,nR,nS,ERI_MO,XpY,rho)
|
|
|
|
call wall_time(tex2)
|
|
tex=tex+tex2-tex1
|
|
|
|
call wall_time(tsrg1)
|
|
call SRG_self_energy(flow,nBas,nC,nO,nV,nR,nS,eGW,Om,rho,EcGM,SigC,Z)
|
|
|
|
call wall_time(tsrg2)
|
|
|
|
tsrg = tsrg + tsrg2 -tsrg1
|
|
|
|
! Make correlation self-energy Hermitian and transform it back to AO basis
|
|
|
|
call wall_time(tmo1)
|
|
call MOtoAO(nBas,S,c,SigC,SigCp)
|
|
call wall_time(tmo2)
|
|
tmo = tmo + tmo2 - tmo1
|
|
! 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,eGW)
|
|
c = matmul(X,cp)
|
|
|
|
call AOtoMO(nBas,c,SigCp,SigC)
|
|
|
|
! 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(:) = eGW(:)
|
|
|
|
!------------------------------------------------------------------------
|
|
! Compute total energy
|
|
!------------------------------------------------------------------------
|
|
|
|
! Kinetic energy
|
|
|
|
ET = trace_matrix(nBas,matmul(P,T))
|
|
|
|
! Potential energy
|
|
|
|
EV = trace_matrix(nBas,matmul(P,V))
|
|
|
|
! Hartree energy
|
|
|
|
EJ = 0.5d0*trace_matrix(nBas,matmul(P,J))
|
|
|
|
! Exchange energy
|
|
|
|
Ex = 0.25d0*trace_matrix(nBas,matmul(P,K))
|
|
|
|
! Total energy
|
|
|
|
EqsGW = ET + EV + EJ + Ex
|
|
|
|
! Print results
|
|
|
|
call dipole_moment(nBas,P,nNuc,ZNuc,rNuc,dipole_int_AO,dipole)
|
|
call print_qsRGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,SigC,Z,ENuc,ET,EV,EJ,Ex,EcGM,EcRPA,EqsGW,dipole)
|
|
|
|
end do
|
|
!------------------------------------------------------------------------
|
|
! End main loop
|
|
!------------------------------------------------------------------------
|
|
|
|
! Did it actually converge?
|
|
|
|
if(nSCF == maxSCF+1) then
|
|
|
|
write(*,*)
|
|
write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
|
|
write(*,*)' Convergence failed '
|
|
write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
|
|
write(*,*)
|
|
|
|
stop
|
|
|
|
end if
|
|
|
|
print *, "Wall time for Fock and exchange build", tt
|
|
print *, "Wall Time for AO to MO", tao
|
|
print *, "Wall Time for LR", tlr
|
|
print *, "Wall Time for excitation density", tex
|
|
print *, "Wall Time for SRG", tsrg
|
|
print *, "Wall time MO to AO Sigma", tmo
|
|
|
|
! Cumulant expansion
|
|
|
|
call RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,eGW,eGW,Z)
|
|
|
|
! Deallocate memory
|
|
|
|
deallocate(c,cp,P,F,Fp,J,K,SigC,Z,Om,XpY,XmY,rho,error,error_diis,F_diis)
|
|
|
|
! Perform BSE calculation
|
|
|
|
if(BSE) then
|
|
|
|
call GW_phBSE(BSE2,TDA_W,TDA,dBSE,dTDA,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 GW_phACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,eGW,eGW,EcBSE)
|
|
|
|
write(*,*)
|
|
write(*,*)'-------------------------------------------------------------------------------'
|
|
write(*,'(2X,A50,F20.10)') 'AC@BSE@qsGW correlation energy (singlet) =',EcBSE(1)
|
|
write(*,'(2X,A50,F20.10)') 'AC@BSE@qsGW correlation energy (triplet) =',EcBSE(2)
|
|
write(*,'(2X,A50,F20.10)') 'AC@BSE@qsGW correlation energy =',EcBSE(1) + EcBSE(2)
|
|
write(*,'(2X,A50,F20.10)') 'AC@BSE@qsGW total energy =',ENuc + EqsGW + EcBSE(1) + EcBSE(2)
|
|
write(*,*)'-------------------------------------------------------------------------------'
|
|
write(*,*)
|
|
|
|
end if
|
|
|
|
end if
|
|
|
|
end subroutine
|