mirror of
https://github.com/pfloos/quack
synced 2024-06-21 04:32:17 +02:00
238 lines
6.7 KiB
Fortran
238 lines
6.7 KiB
Fortran
|
subroutine crCCD(maxSCF,thresh,max_diis,nBasin,nCin,nOin,nVin,nRin,ERI,ENuc,ERHF,eHF)
|
||
|
|
||
|
! Crossed-ring CCD module
|
||
|
|
||
|
implicit none
|
||
|
|
||
|
! Input variables
|
||
|
|
||
|
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
|
||
|
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 :: OVVO(:,:,:,:)
|
||
|
double precision,allocatable :: VVVV(:,:,:,:)
|
||
|
|
||
|
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 :: r2r(:,:,:,:)
|
||
|
double precision,allocatable :: r2l(:,:,:,:)
|
||
|
|
||
|
double precision,allocatable :: r2(:,:,:,:)
|
||
|
double precision,allocatable :: t2(:,:,:,:)
|
||
|
|
||
|
integer :: n_diis
|
||
|
double precision :: rcond
|
||
|
double precision,allocatable :: error_diis(:,:)
|
||
|
double precision,allocatable :: t_diis(:,:)
|
||
|
|
||
|
! Hello world
|
||
|
|
||
|
write(*,*)
|
||
|
write(*,*)'**************************************'
|
||
|
write(*,*)'| crossed-ring 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))
|
||
|
|
||
|
call antisymmetrize_ERI(2,nBas,sERI,dbERI)
|
||
|
|
||
|
deallocate(sERI)
|
||
|
|
||
|
! Form energy denominator
|
||
|
|
||
|
allocate(eO(nO),eV(nV))
|
||
|
allocate(delta_OOVV(nO,nO,nV,nV))
|
||
|
|
||
|
eO(:) = seHF(1:nO)
|
||
|
eV(:) = seHF(nO+1:nBas)
|
||
|
|
||
|
call form_delta_OOVV(nC,nO,nV,nR,eO,eV,delta_OOVV)
|
||
|
|
||
|
deallocate(seHF)
|
||
|
|
||
|
! Create integral batches
|
||
|
|
||
|
allocate(OOOO(nO,nO,nO,nO),OOVV(nO,nO,nV,nV),OVOV(nO,nV,nO,nV),VVVV(nV,nV,nV,nV),OVVO(nO,nV,nV,nO))
|
||
|
|
||
|
OOOO(:,:,:,:) = dbERI( 1:nO , 1:nO , 1:nO , 1:nO )
|
||
|
OOVV(:,:,:,:) = dbERI( 1:nO , 1:nO ,nO+1:nBas,nO+1:nBas)
|
||
|
OVOV(:,:,:,:) = dbERI( 1:nO ,nO+1:nBas, 1:nO ,nO+1:nBas)
|
||
|
OVVO(:,:,:,:) = dbERI( 1:nO ,nO+1:nBas,nO+1:nBas, 1:nO )
|
||
|
VVVV(:,:,:,:) = dbERI(nO+1:nBas,nO+1:nBas,nO+1:nBas,nO+1:nBas)
|
||
|
|
||
|
deallocate(dbERI)
|
||
|
|
||
|
! MP2 guess amplitudes
|
||
|
|
||
|
allocate(t2(nO,nO,nV,nV))
|
||
|
|
||
|
t2(:,:,:,:) = -OOVV(:,:,:,:)/delta_OOVV(:,:,:,:)
|
||
|
|
||
|
call CCD_correlation_energy(nC,nO,nV,nR,OOVV,t2,EcMP2)
|
||
|
|
||
|
! Memory allocation for DIIS
|
||
|
|
||
|
allocate(error_diis(nO*nO*nV*nV,max_diis),t_diis(nO*nO*nV*nV,max_diis))
|
||
|
|
||
|
! Initialization
|
||
|
|
||
|
allocate(r2(nO,nO,nV,nV),u(nO,nO,nV,nV),v(nO,nO,nV,nV))
|
||
|
allocate(r2r(nO,nO,nV,nV),r2l(nO,nO,nV,nV))
|
||
|
allocate(X1(nO,nO,nO,nO),X2(nV,nV),X3(nO,nO),X4(nO,nO,nV,nV))
|
||
|
|
||
|
Conv = 1d0
|
||
|
nSCF = 0
|
||
|
|
||
|
n_diis = 0
|
||
|
t_diis(:,:) = 0d0
|
||
|
error_diis(:,:) = 0d0
|
||
|
|
||
|
!------------------------------------------------------------------------
|
||
|
! Main SCF loop
|
||
|
!------------------------------------------------------------------------
|
||
|
write(*,*)
|
||
|
write(*,*)'----------------------------------------------------'
|
||
|
write(*,*)'| crossed-ring 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
|
||
|
|
||
|
! Compute residual
|
||
|
|
||
|
! Form linear array
|
||
|
|
||
|
call form_u(nC,nO,nV,nR,OOOO,VVVV,OVOV,t2,u)
|
||
|
|
||
|
! Form interemediate arrays
|
||
|
|
||
|
call form_X(nC,nO,nV,nR,OOVV,t2,X1,X2,X3,X4)
|
||
|
|
||
|
! Form quadratic array
|
||
|
|
||
|
call form_v(nC,nO,nV,nR,X1,X2,X3,X4,t2,v)
|
||
|
|
||
|
call form_ring_r(nC,nO,nV,nR,OVVO,OOVV,t2,r2r)
|
||
|
|
||
|
call form_ladder_r(nC,nO,nV,nR,OOOO,OOVV,VVVV,t2,r2l)
|
||
|
|
||
|
r2(:,:,:,:) = OOVV(:,:,:,:) + delta_OOVV(:,:,:,:)*t2(:,:,:,:) + u(:,:,:,:) + v(:,:,:,:) - r2r(:,:,:,:) - r2l(:,:,:,:)
|
||
|
|
||
|
! Check convergence
|
||
|
|
||
|
Conv = maxval(abs(r2(nC+1:nO,nC+1:nO,1:nV-nR,1:nV-nR)))
|
||
|
|
||
|
! Update amplitudes
|
||
|
|
||
|
t2(:,:,:,:) = t2(:,:,:,:) - r2(:,:,:,:)/delta_OOVV(:,:,:,:)
|
||
|
|
||
|
! Compute correlation energy
|
||
|
|
||
|
call CCD_correlation_energy(nC,nO,nV,nR,OOVV,t2,EcCCD)
|
||
|
|
||
|
! Dump results
|
||
|
|
||
|
ECCD = ERHF + EcCCD
|
||
|
|
||
|
! DIIS extrapolation
|
||
|
|
||
|
n_diis = min(n_diis+1,max_diis)
|
||
|
call DIIS_extrapolation(rcond,nO*nO*nV*nV,nO*nO*nV*nV,n_diis,error_diis,t_diis,-r2/delta_OOVV,t2)
|
||
|
|
||
|
! 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(*,*)' crossed-ring CCD energy '
|
||
|
write(*,*)'----------------------------------------------------'
|
||
|
write(*,'(1X,A30,1X,F15.10)')' E(crCCD) = ',ECCD
|
||
|
write(*,'(1X,A30,1X,F15.10)')' Ec(crCCD) = ',EcCCD
|
||
|
write(*,*)'----------------------------------------------------'
|
||
|
write(*,*)
|
||
|
|
||
|
end subroutine crCCD
|