mirror of
https://github.com/pfloos/quack
synced 2024-11-09 07:33:55 +01:00
285 lines
8.0 KiB
Fortran
285 lines
8.0 KiB
Fortran
subroutine CCD(BSE,maxSCF,thresh,max_diis,nBasin,nCin,nOin,nVin,nRin,ERI,ENuc,ERHF,eHF)
|
|
|
|
! CCD module
|
|
|
|
implicit none
|
|
|
|
! Input variables
|
|
|
|
logical,intent(in) :: BSE
|
|
integer,intent(in) :: maxSCF
|
|
integer,intent(in) :: max_diis
|
|
double precision,intent(in) :: thresh
|
|
|
|
integer,intent(in) :: nBasin
|
|
integer,intent(in) :: nCin
|
|
integer,intent(in) :: nOin
|
|
integer,intent(in) :: nVin
|
|
integer,intent(in) :: nRin
|
|
double precision,intent(in) :: ENuc,ERHF
|
|
double precision,intent(in) :: eHF(nBasin)
|
|
double precision,intent(in) :: ERI(nBasin,nBasin,nBasin,nBasin)
|
|
|
|
! Local variables
|
|
|
|
integer :: nBas
|
|
integer :: nC
|
|
integer :: nO
|
|
integer :: nV
|
|
integer :: nR
|
|
integer :: nSCF
|
|
double precision :: Conv
|
|
double precision :: EcMP2,EcMP3,EcMP4
|
|
double precision :: ECCD,EcCCD
|
|
double precision,allocatable :: seHF(:)
|
|
double precision,allocatable :: sERI(:,:,:,:)
|
|
double precision,allocatable :: dbERI(:,:,:,:)
|
|
|
|
double precision,allocatable :: eO(:)
|
|
double precision,allocatable :: eV(:)
|
|
double precision,allocatable :: delta_OOVV(:,:,:,:)
|
|
|
|
double precision,allocatable :: OOOO(:,:,:,:)
|
|
double precision,allocatable :: OOVV(:,:,:,:)
|
|
double precision,allocatable :: OVOV(:,:,:,:)
|
|
double precision,allocatable :: VVVV(:,:,:,:)
|
|
|
|
double precision,allocatable :: OVVO(:,:,:,:)
|
|
|
|
double precision,allocatable :: X1(:,:,:,:)
|
|
double precision,allocatable :: X2(:,:)
|
|
double precision,allocatable :: X3(:,:)
|
|
double precision,allocatable :: X4(:,:,:,:)
|
|
|
|
double precision,allocatable :: u(:,:,:,:)
|
|
double precision,allocatable :: v(:,:,:,:)
|
|
|
|
double precision,allocatable :: r(:,:,:,:)
|
|
double precision,allocatable :: t(:,:,:,:)
|
|
|
|
integer :: n_diis,i,j,a,b
|
|
double precision :: rcond
|
|
double precision,allocatable :: error_diis(:,:)
|
|
double precision,allocatable :: t_diis(:,:)
|
|
|
|
logical :: do_EE_EOM_CC_1h1p = .false.
|
|
logical :: do_EA_EOM_CC_1p = .false.
|
|
logical :: do_IP_EOM_CC_1h = .false.
|
|
logical :: do_DEA_EOM_CC_2p = .false.
|
|
logical :: do_DIP_EOM_CC_2h = .false.
|
|
|
|
! Hello world
|
|
|
|
write(*,*)
|
|
write(*,*)'**************************************'
|
|
write(*,*)'| CCD calculation |'
|
|
write(*,*)'**************************************'
|
|
write(*,*)
|
|
|
|
! Spatial to spin orbitals
|
|
|
|
nBas = 2*nBasin
|
|
nC = 2*nCin
|
|
nO = 2*nOin
|
|
nV = 2*nVin
|
|
nR = 2*nRin
|
|
|
|
allocate(seHF(nBas),sERI(nBas,nBas,nBas,nBas))
|
|
|
|
call spatial_to_spin_MO_energy(nBasin,eHF,nBas,seHF)
|
|
call spatial_to_spin_ERI(nBasin,ERI,nBas,sERI)
|
|
|
|
! Antysymmetrize ERIs
|
|
|
|
allocate(dbERI(nBas,nBas,nBas,nBas))
|
|
|
|
if(BSE) then
|
|
|
|
call static_screening(nBas,nC,nO,nV,nR,seHF,sERI,dbERI)
|
|
|
|
else
|
|
|
|
call antisymmetrize_ERI(2,nBas,sERI,dbERI)
|
|
|
|
end if
|
|
|
|
deallocate(sERI)
|
|
|
|
! Form energy denominator
|
|
|
|
allocate(eO(nO-nC),eV(nV-nR))
|
|
allocate(delta_OOVV(nO-nC,nO-nC,nV-nR,nV-nR))
|
|
|
|
eO(:) = seHF(nC+1:nO)
|
|
eV(:) = seHF(nO+1:nBas-nR)
|
|
|
|
call form_delta_OOVV(nC,nO,nV,nR,eO,eV,delta_OOVV)
|
|
|
|
deallocate(seHF)
|
|
|
|
! Create integral batches
|
|
|
|
allocate(OOOO(nO-nC,nO-nC,nO-nC,nO-nC),OOVV(nO-nC,nO-nC,nV-nR,nV-nR), &
|
|
OVOV(nO-nC,nV-nR,nO-nC,nV-nR),VVVV(nV-nR,nV-nR,nV-nR,nV-nR))
|
|
|
|
OOOO(:,:,:,:) = dbERI(nC+1:nO ,nC+1:nO ,nC+1:nO ,nC+1:nO )
|
|
OOVV(:,:,:,:) = dbERI(nC+1:nO ,nC+1:nO ,nO+1:nBas-nR,nO+1:nBas-nR)
|
|
OVOV(:,:,:,:) = dbERI(nC+1:nO ,nO+1:nBas-nR,nC+1:nO ,nO+1:nBas-nR)
|
|
VVVV(:,:,:,:) = dbERI(nO+1:nBas-nR,nO+1:nBas-nR,nO+1:nBas-nR,nO+1:nBas-nR)
|
|
|
|
allocate(OVVO(nO-nC,nV-nR,nV-nR,nO-nC))
|
|
OVVO(:,:,:,:) = dbERI(nC+1:nO,nO+1:nBas-nR,nO+1:nBas-nR,nC+1:nO)
|
|
|
|
deallocate(dbERI)
|
|
|
|
! MP2 guess amplitudes
|
|
|
|
allocate(t(nO-nC,nO-nC,nV-nR,nV-nR))
|
|
|
|
t(:,:,:,:) = -OOVV(:,:,:,:)/delta_OOVV(:,:,:,:)
|
|
|
|
call CCD_correlation_energy(nC,nO,nV,nR,OOVV,t,EcMP2)
|
|
EcMP4 = 0d0
|
|
|
|
! Memory allocation for DIIS
|
|
|
|
allocate(error_diis((nO-nR)**2*(nV-nR)**2,max_diis),t_diis((nO-nR)**2*(nV-nR)**2,max_diis))
|
|
|
|
! Initialization
|
|
|
|
allocate(r(nO-nC,nO-nC,nV-nR,nV-nR),u(nO-nC,nO-nC,nV-nR,nV-nR),v(nO-nC,nO-nC,nV-nR,nV-nR))
|
|
allocate(X1(nO-nC,nO-nC,nO-nC,nO-nC),X2(nV-nR,nV-nR),X3(nO-nC,nO-nC),X4(nO-nC,nO-nC,nV-nR,nV-nR))
|
|
|
|
Conv = 1d0
|
|
nSCF = 0
|
|
|
|
n_diis = 0
|
|
t_diis(:,:) = 0d0
|
|
error_diis(:,:) = 0d0
|
|
|
|
!------------------------------------------------------------------------
|
|
! Main SCF loop
|
|
!------------------------------------------------------------------------
|
|
write(*,*)
|
|
write(*,*)'----------------------------------------------------'
|
|
write(*,*)'| CCD calculation |'
|
|
write(*,*)'----------------------------------------------------'
|
|
write(*,'(1X,A1,1X,A3,1X,A1,1X,A16,1X,A1,1X,A10,1X,A1,1X,A10,1X,A1,1X)') &
|
|
'|','#','|','E(CCD)','|','Ec(CCD)','|','Conv','|'
|
|
write(*,*)'----------------------------------------------------'
|
|
|
|
do while(Conv > thresh .and. nSCF < maxSCF)
|
|
|
|
! Increment
|
|
|
|
nSCF = nSCF + 1
|
|
|
|
! Form linear array
|
|
|
|
call form_u(nC,nO,nV,nR,OOOO,VVVV,OVOV,t,u)
|
|
|
|
! Form interemediate arrays
|
|
|
|
call form_X(nC,nO,nV,nR,OOVV,t,X1,X2,X3,X4)
|
|
|
|
! Form quadratic array
|
|
|
|
call form_v(nC,nO,nV,nR,X1,X2,X3,X4,t,v)
|
|
|
|
! Compute residual
|
|
|
|
r(:,:,:,:) = OOVV(:,:,:,:) + delta_OOVV(:,:,:,:)*t(:,:,:,:) + u(:,:,:,:) + v(:,:,:,:)
|
|
|
|
! Check convergence
|
|
|
|
Conv = maxval(abs(r(:,:,:,:)))
|
|
|
|
! Update amplitudes
|
|
|
|
t(:,:,:,:) = t(:,:,:,:) - r(:,:,:,:)/delta_OOVV(:,:,:,:)
|
|
|
|
! Compute correlation energy
|
|
|
|
call CCD_correlation_energy(nC,nO,nV,nR,OOVV,t,EcCCD)
|
|
|
|
if(nSCF == 1) call MP3_correlation_energy(nC,nO,nV,nR,OOVV,t,v,delta_OOVV,EcMP3)
|
|
|
|
! Dump results
|
|
|
|
ECCD = ERHF + EcCCD
|
|
|
|
! DIIS extrapolation
|
|
|
|
n_diis = min(n_diis+1,max_diis)
|
|
call DIIS_extrapolation(rcond,(nO-nC)**2*(nV-nR)**2,(nO-nC)**2*(nV-nR)**2,n_diis,error_diis,t_diis,-r/delta_OOVV,t)
|
|
|
|
! Reset DIIS if required
|
|
|
|
if(abs(rcond) < 1d-15) n_diis = 0
|
|
|
|
write(*,'(1X,A1,1X,I3,1X,A1,1X,F16.10,1X,A1,1X,F10.6,1X,A1,1X,F10.6,1X,A1,1X)') &
|
|
'|',nSCF,'|',ECCD+ENuc,'|',EcCCD,'|',Conv,'|'
|
|
|
|
enddo
|
|
write(*,*)'----------------------------------------------------'
|
|
!------------------------------------------------------------------------
|
|
! End of SCF loop
|
|
!------------------------------------------------------------------------
|
|
|
|
! Did it actually converge?
|
|
|
|
if(nSCF == maxSCF) then
|
|
|
|
write(*,*)
|
|
write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
|
|
write(*,*)' Convergence failed '
|
|
write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
|
|
write(*,*)
|
|
|
|
stop
|
|
|
|
endif
|
|
|
|
write(*,*)
|
|
write(*,*)'----------------------------------------------------'
|
|
write(*,*)' CCD energy '
|
|
write(*,*)'----------------------------------------------------'
|
|
write(*,'(1X,A30,1X,F15.10)')' E(CCD) = ',ECCD
|
|
write(*,'(1X,A30,1X,F15.10)')' Ec(CCD) = ',EcCCD
|
|
write(*,*)'----------------------------------------------------'
|
|
write(*,*)
|
|
|
|
! Moller-Plesset energies
|
|
|
|
write(*,*)
|
|
write(*,'(1X,A15,1X,F10.6)') 'Ec(MP2) = ',EcMP2
|
|
write(*,'(1X,A15,1X,F10.6)') 'Ec(MP3) = ',EcMP3
|
|
write(*,'(1X,A15,1X,F10.6)') 'Ec(MP4-SDQ) = ',EcMP4
|
|
write(*,*)
|
|
|
|
!------------------------------------------------------------------------
|
|
! EOM section
|
|
!------------------------------------------------------------------------
|
|
|
|
! EE-EOM-CCD (1h1p)
|
|
|
|
if(do_EE_EOM_CC_1h1p) call EE_EOM_CCD_1h1p(nC,nO,nV,nR,eO,eV,OOVV,OVVO,t)
|
|
|
|
! EA-EOM (1p)
|
|
|
|
! if(do_EA-EOM-CC_1p) call EA-EOM-CCD_1p()
|
|
|
|
! IP-EOM-CCD(1h)
|
|
|
|
! if(do_IP-EOM-CC_1h) call IP-EOM-CCD_1h()
|
|
|
|
! DEA-EOM (2p)
|
|
|
|
if(do_DEA_EOM_CC_2p) call DEA_EOM_CCD_2p(nC,nO,nV,nR,eV,OOVV,VVVV,t)
|
|
|
|
! DIP-EOM-CCD(2h)
|
|
|
|
if(do_DIP_EOM_CC_2h) call DIP_EOM_CCD_2h(nC,nO,nV,nR,eO,OOVV,OOOO,t)
|
|
|
|
end subroutine CCD
|