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mirror of https://github.com/pfloos/quack synced 2024-12-23 04:43:42 +01:00

adding missing files

This commit is contained in:
Pierre-Francois Loos 2019-03-17 15:37:55 +01:00
parent 45bdb1354b
commit 5aaa2addcf
21 changed files with 1588 additions and 0 deletions

193
src/MCQC/CCD.f90 Normal file
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subroutine CCD(maxSCF,thresh,max_diis,nBas,nEl,ERI,ENuc,ERHF,eHF)
! CCD module
implicit none
! Input variables
integer,intent(in) :: maxSCF
integer,intent(in) :: max_diis
double precision,intent(in) :: thresh
integer,intent(in) :: nBas,nEl
double precision,intent(in) :: ENuc,ERHF
double precision,intent(in) :: eHF(nBas)
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
! Local variables
integer :: nBas2
integer :: nO
integer :: nV
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 :: 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 :: r2(:,:,:,:)
double precision,allocatable :: t2(:,:,:,:)
! Hello world
write(*,*)
write(*,*)'**************************************'
write(*,*)'| CCD calculation |'
write(*,*)'**************************************'
write(*,*)
! Spatial to spin orbitals
nBas2 = 2*nBas
allocate(seHF(nBas2),sERI(nBas2,nBas2,nBas2,nBas2))
call spatial_to_spin_MO_energy(nBas,eHF,nBas2,seHF)
call spatial_to_spin_ERI(nBas,ERI,nBas2,sERI)
! Antysymmetrize ERIs
allocate(dbERI(nBas2,nBas2,nBas2,nBas2))
call antisymmetrize_ERI(2,nBas2,sERI,dbERI)
deallocate(sERI)
! Define occupied and virtual spaces
nO = nEl
nV = nBas2 - nO
! Form energy denominator
allocate(eO(nO),eV(nV))
allocate(delta_OOVV(nO,nO,nV,nV))
eO(:) = seHF(1:nO)
eV(:) = seHF(nO+1:nBas2)
call form_delta_OOVV(nO,nV,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))
OOOO(:,:,:,:) = dbERI( 1:nO , 1:nO , 1:nO , 1:nO )
OOVV(:,:,:,:) = dbERI( 1:nO , 1:nO ,nO+1:nBas2,nO+1:nBas2)
OVOV(:,:,:,:) = dbERI( 1:nO ,nO+1:nBas2, 1:nO ,nO+1:nBas2)
VVVV(:,:,:,:) = dbERI(nO+1:nBas2,nO+1:nBas2,nO+1:nBas2,nO+1:nBas2)
deallocate(dbERI)
! MP2 guess amplitudes
allocate(t2(nO,nO,nV,nV))
t2(:,:,:,:) = -OOVV(:,:,:,:)/delta_OOVV(:,:,:,:)
EcMP2 = 0.25d0*dot_product(pack(OOVV,.true.),pack(t2,.true.))
write(*,'(1X,A10,1X,F10.6)') 'Ec(MP2) = ',EcMP2
! Initialization
allocate(r2(nO,nO,nV,nV),u(nO,nO,nV,nV),v(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
!------------------------------------------------------------------------
! 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(nO,nV,OOOO,VVVV,OVOV,t2,u)
! Form interemediate arrays
call form_X(nO,nV,OOVV,t2,X1,X2,X3,X4)
! Form quadratic array
call form_v(nO,nV,X1,X2,X3,X4,t2,v)
! Compute residual
r2(:,:,:,:) = OOVV(:,:,:,:) + delta_OOVV(:,:,:,:)*t2(:,:,:,:) + u(:,:,:,:) + v(:,:,:,:)
! Check convergence
Conv = maxval(abs(r2(:,:,:,:)))
! Update amplitudes
t2(:,:,:,:) = t2(:,:,:,:) - r2(:,:,:,:)/delta_OOVV(:,:,:,:)
! Compute correlation energy
EcCCD = 0.25d0*dot_product(pack(OOVV,.true.),pack(t2,.true.))
! Dump results
ECCD = ERHF + EcCCD
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
end subroutine CCD

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subroutine CCSD(maxSCF,thresh,max_diis,doCCSDT,nBas,nEl,ERI,ENuc,ERHF,eHF)
! CCSD module
implicit none
! Input variables
integer,intent(in) :: maxSCF
integer,intent(in) :: max_diis
double precision,intent(in) :: thresh
logical,intent(in) :: doCCSDT
integer,intent(in) :: nBas,nEl
double precision,intent(in) :: ENuc,ERHF
double precision,intent(in) :: eHF(nBas)
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
! Local variables
double precision :: start_CCSDT,end_CCSDT,t_CCSDT
integer :: nBas2
integer :: nO
integer :: nV
integer :: nSCF
double precision :: Conv
double precision :: EcMP2
double precision :: ECCSD,EcCCSD
double precision :: EcCCT
double precision,allocatable :: seHF(:)
double precision,allocatable :: sERI(:,:,:,:)
double precision,allocatable :: dbERI(:,:,:,:)
double precision,allocatable :: delta_OV(:,:)
double precision,allocatable :: delta_OOVV(:,:,:,:)
double precision,allocatable :: OOOO(:,:,:,:)
double precision,allocatable :: OOOV(:,:,:,:)
double precision,allocatable :: OVOO(:,:,:,:)
double precision,allocatable :: VOOO(:,:,:,:)
double precision,allocatable :: OOVV(:,:,:,:)
double precision,allocatable :: OVVO(:,:,:,:)
double precision,allocatable :: OVVV(:,:,:,:)
double precision,allocatable :: VOVV(:,:,:,:)
double precision,allocatable :: VVVO(:,:,:,:)
double precision,allocatable :: VVVV(:,:,:,:)
double precision,allocatable :: eO(:)
double precision,allocatable :: eV(:)
double precision,allocatable :: hvv(:,:)
double precision,allocatable :: hoo(:,:)
double precision,allocatable :: hvo(:,:)
double precision,allocatable :: gvv(:,:)
double precision,allocatable :: goo(:,:)
double precision,allocatable :: aoooo(:,:,:,:)
double precision,allocatable :: bvvvv(:,:,:,:)
double precision,allocatable :: hovvo(:,:,:,:)
double precision,allocatable :: r1(:,:)
double precision,allocatable :: r2(:,:,:,:)
double precision,allocatable :: t1(:,:)
double precision,allocatable :: t2(:,:,:,:)
double precision,allocatable :: tau(:,:,:,:)
! Hello world
write(*,*)
write(*,*)'**************************************'
write(*,*)'| CCSD calculation |'
write(*,*)'**************************************'
write(*,*)
! Spatial to spin orbitals
nBas2 = 2*nBas
allocate(seHF(nBas2),sERI(nBas2,nBas2,nBas2,nBas2))
call spatial_to_spin_MO_energy(nBas,eHF,nBas2,seHF)
call spatial_to_spin_ERI(nBas,ERI,nBas2,sERI)
! Antysymmetrize ERIs
allocate(dbERI(nBas2,nBas2,nBas2,nBas2))
call antisymmetrize_ERI(2,nBas2,sERI,dbERI)
deallocate(sERI)
! Define occupied and virtual spaces
nO = nEl
nV = nBas2 - nO
! Form energy denominator
allocate(eO(nO),eV(nV))
allocate(delta_OV(nO,nV),delta_OOVV(nO,nO,nV,nV))
eO(:) = seHF(1:nO)
eV(:) = seHF(nO+1:nBas2)
call form_delta_OV(nO,nV,eO,eV,delta_OV)
call form_delta_OOVV(nO,nV,eO,eV,delta_OOVV)
deallocate(seHF)
! Create integral batches
allocate(OOOO(nO,nO,nO,nO), &
OOOV(nO,nO,nO,nV),OVOO(nO,nV,nO,nO),VOOO(nV,nO,nO,nO), &
OOVV(nO,nO,nV,nV),OVVO(nO,nV,nV,nO), &
OVVV(nO,nV,nV,nV),VOVV(nV,nO,nV,nV),VVVO(nV,nV,nV,nO), &
VVVV(nV,nV,nV,nV))
OOOO(:,:,:,:) = dbERI( 1:nO , 1:nO , 1:nO , 1:nO )
OOOV(:,:,:,:) = dbERI( 1:nO , 1:nO , 1:nO ,nO+1:nBas2)
OVOO(:,:,:,:) = dbERI( 1:nO ,nO+1:nBas2, 1:nO , 1:nO )
VOOO(:,:,:,:) = dbERI(nO+1:nBas2, 1:nO , 1:nO , 1:nO )
OOVV(:,:,:,:) = dbERI( 1:nO , 1:nO ,nO+1:nBas2,nO+1:nBas2)
OVVO(:,:,:,:) = dbERI( 1:nO ,nO+1:nBas2,nO+1:nBas2, 1:nO )
OVVV(:,:,:,:) = dbERI( 1:nO ,nO+1:nBas2,nO+1:nBas2,nO+1:nBas2)
VOVV(:,:,:,:) = dbERI(nO+1:nBas2, 1:nO ,nO+1:nBas2,nO+1:nBas2)
VVVO(:,:,:,:) = dbERI(nO+1:nBas2,nO+1:nBas2,nO+1:nBas2, 1:nO )
VVVV(:,:,:,:) = dbERI(nO+1:nBas2,nO+1:nBas2,nO+1:nBas2,nO+1:nBas2)
deallocate(dbERI)
! MP2 guess amplitudes
allocate(t1(nO,nV),t2(nO,nO,nV,nV),tau(nO,nO,nV,nV))
t1(:,:) = 0d0
t2(:,:,:,:) = -OOVV(:,:,:,:)/delta_OOVV(:,:,:,:)
call form_tau(nO,nV,t1,t2,tau)
EcMP2 = 0.5d0*dot_product(pack(OOVV,.true.),pack(tau,.true.))
write(*,'(1X,A10,1X,F10.6)') 'Ec(MP2) = ',EcMP2
! Initialization
allocate(hvv(nV,nV),hoo(nO,nO),hvo(nV,nO), &
gvv(nV,nV),goo(nO,nO), &
aoooo(nO,nO,nO,nO),bvvvv(nV,nV,nV,nV),hovvo(nO,nV,nV,nO), &
r1(nO,nV),r2(nO,nO,nV,nV))
Conv = 1d0
nSCF = 0
!------------------------------------------------------------------------
! Main SCF loop
!------------------------------------------------------------------------
write(*,*)
write(*,*)'----------------------------------------------------'
write(*,*)'| CCSD calculation |'
write(*,*)'----------------------------------------------------'
write(*,'(1X,A1,1X,A3,1X,A1,1X,A16,1X,A1,1X,A10,1X,A1,1X,A10,1X,A1,1X)') &
'|','#','|','E(CCSD)','|','Ec(CCSD)','|','Conv','|'
write(*,*)'----------------------------------------------------'
do while(Conv > thresh .and. nSCF < maxSCF)
! Increment
nSCF = nSCF + 1
! Scuseria Eqs. (5), (6) and (7)
call form_h(nO,nV,eO,eV,OOVV,t1,tau,hvv,hoo,hvo)
! Scuseria Eqs. (9), (10), (11), (12) and (13)
call form_g(nO,nV,hvv,hoo,VOVV,OOOV,t1,gvv,goo)
call form_abh(nO,nV,OOOO,OVOO,OOVV,VVVV,VOVV,OVVO,OVVV,t1,tau,aoooo,bvvvv,hovvo)
! Compute residuals
call form_r1(nO,nV,OVVO,OVVV,OOOV,hvv,hoo,hvo,t1,t2,tau,r1)
call form_r2(nO,nV,OOVV,OVOO,OVVV,OVVO,gvv,goo,aoooo,bvvvv,hovvo,t1,t2,tau,r2)
! Check convergence
Conv = max(maxval(abs(r1(:,:))),maxval(abs(r2(:,:,:,:))))
! Update
t1(:,:) = t1(:,:) - r1(:,:) /delta_OV (:,:)
t2(:,:,:,:) = t2(:,:,:,:) - r2(:,:,:,:)/delta_OOVV(:,:,:,:)
call form_tau(nO,nV,t1,t2,tau)
! Compute correlation energy
EcCCSD = 0.5d0*dot_product(pack(OOVV,.true.),pack(tau,.true.))
! Dump results
ECCSD = ERHF + EcCCSD
write(*,'(1X,A1,1X,I3,1X,A1,1X,F16.10,1X,A1,1X,F10.6,1X,A1,1X,F10.6,1X,A1,1X)') &
'|',nSCF,'|',ECCSD+ENuc,'|',EcCCSD,'|',Conv,'|'
end do
write(*,*)'----------------------------------------------------'
!------------------------------------------------------------------------
! End of SCF loop
!------------------------------------------------------------------------
! Did it actually converge?
if(nSCF == maxSCF) then
write(*,*)
write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
write(*,*)' Convergence failed '
write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
write(*,*)
stop
end if
! Deallocate memory
deallocate(hvv,hoo,hvo, &
delta_OV,delta_OOVV, &
gvv,goo, &
aoooo,bvvvv,hovvo, &
tau, &
r1,r2)
!------------------------------------------------------------------------
! (T) correction
!------------------------------------------------------------------------
if(doCCSDT) then
call cpu_time(start_CCSDT)
call CCSDT(nO,nV,eO,eV,OOVV,VVVO,VOOO,t1,t2,EcCCT)
call cpu_time(end_CCSDT)
t_CCSDT = end_CCSDT - start_CCSDT
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for (T) = ',t_CCSDT,' seconds'
write(*,*)
write(*,*)
write(*,*)'----------------------------------------------------'
write(*,*)' CCSDT(T) energy '
write(*,*)'----------------------------------------------------'
write(*,'(1X,A20,1X,F15.10)')' E(CCSD(T)) = ',ECCSD + EcCCT
write(*,'(1X,A20,1X,F10.6)') ' Ec(CCSD(T)) = ',EcCCSD + EcCCT
write(*,*)'----------------------------------------------------'
write(*,*)
end if
end subroutine CCSD

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subroutine CCSDT(nO,nV,eO,eV,OOVV,VVVO,VOOO,t1,t2,EcCCT)
! Compute the (T) correction of the CCSD(T) energy
implicit none
! Input variables
integer,intent(in) :: nO,nV
double precision,intent(in) :: eO(nO)
double precision,intent(in) :: eV(nV)
double precision,intent(in) :: OOVV(nO,nO,nV,nV)
double precision,intent(in) :: VVVO(nV,nV,nV,nO)
double precision,intent(in) :: VOOO(nV,nO,nO,nO)
double precision,intent(in) :: t1(nO,nV)
double precision,intent(in) :: t2(nO,nO,nV,nV)
! Local variables
double precision,allocatable :: delta_OOOVVV(:,:,:,:,:,:)
double precision,allocatable :: ub(:,:,:,:,:,:)
double precision,allocatable :: ubb(:,:,:,:,:,:)
! Output variables
double precision,intent(out) :: EcCCT
! Memory allocation
allocate(delta_OOOVVV(nO,nO,nO,nV,nV,nV),ub(nO,nO,nO,nV,nV,nV),ubb(nO,nO,nO,nV,nV,nV))
! Form CCSD(T) quantities
call form_delta_OOOVVV(nO,nV,eO,eV,delta_OOOVVV)
call form_ub(nO,nV,OOVV,t1,ub)
call form_ubb(nO,nV,VVVO,VOOO,t2,ubb)
call form_T(nO,nV,delta_OOOVVV,ub,ubb,EcCCT)
end subroutine CCSDT

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subroutine EOM_CCSD(ispin,maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,e,ERI)
! Compute EOM-CCSD excitation energies: see Stanton & Bartlett JCP 98 7029 (1993)
implicit none
include 'parameters.h'
! Input variables
integer,intent(in) :: ispin
integer,intent(in) :: maxSCF
double precision,intent(in) :: thresh
integer,intent(in) :: max_diis
integer,intent(in) :: nBas,nC,nO,nV,nR
double precision,intent(in) :: e(nBas),ERI(nBas,nBas,nBas,nBas)
! Local variables
integer :: nH,nP,nHH,nPP,nSCF,n_diis
double precision :: Conv
double precision,external :: Kronecker_delta
double precision,allocatable :: B_ADC(:,:),X_ADC(:,:),e_ADC(:),SigInf(:,:),G_ADC(:,:)
double precision,allocatable :: db_ERI(:,:,:,:),eOld(:),error_diis(:,:),e_diis(:,:)
integer :: i,j,k,l
integer :: a,b,c,d
integer :: p,q,r,s
integer :: nADC,iADC,jADC
! Hello world
write(*,*)
write(*,*)'***********************************'
write(*,*)'| EOM-CCSD calculation |'
write(*,*)'***********************************'
write(*,*)
! Number of holes
nH = nO
nHH = nH*nH
! Number of particles
nP = nV
nPP = nP*nP
write(*,*) 'Total states: ',nH + nP
write(*,*) 'Hole states: ',nH
write(*,*) 'Particle states: ',nP
! Size of EOM-CCSD matrices
nEOM = nH + nP + nH*nPP + nHH*nP + nHH*nPP
write(*,'(1X,A25,I3,A6,I6)') 'Size of EOM-CCSD matrix: ',nEOM,' x ',nEOM
! Memory allocation
allocate()
! Construct EOM-CCSD matrix
H(:,:) = 0d0
iEOM = 1
jEOM = 1
H(iEOM,jEOM) = ECCSD
do p=1,nO
jADC = jADC + 1
B_ADC(jADC,jADC) = e(p)
enddo
end subroutine EOM_CCSD

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subroutine chem_to_phys_ERI(nBas,ERI)
! Antisymmetrize ERIs
implicit none
! Input variables
integer,intent(in) :: nBas
double precision,intent(inout):: ERI(nBas,nBas,nBas,nBas)
! Local variables
integer :: p,q,r,s
double precision,allocatable :: pERI(:,:,:,:)
allocate(pERI(nBas,nBas,nBas,nBas))
do p=1,nBas
do q=1,nBas
do r=1,nBas
do s=1,nBas
pERI(p,q,r,s) = ERI(p,r,q,s)
enddo
enddo
enddo
enddo
ERI(:,:,:,:) = pERI(:,:,:,:)
end subroutine chem_to_phys_ERI

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src/MCQC/form_T.f90 Normal file
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subroutine form_T(nO,nV,delta_OOOVVV,ub,ubb,EcCCT)
! Compute (T) correction
implicit none
! Input variables
integer,intent(in) :: nO,nV
double precision,intent(in) :: delta_OOOVVV(nO,nO,nO,nV,nV,nV)
double precision,intent(in) :: ub(nO,nO,nO,nV,nV,nV)
double precision,intent(in) :: ubb(nO,nO,nO,nV,nV,nV)
! Local variables
integer :: i,j,k,l
integer :: a,b,c,d
! Output variables
double precision,intent(out) :: EcCCT
EcCCT = 0d0
do i=1,nO
do j=1,nO
do k=1,nO
do a=1,nV
do b=1,nV
do c=1,nV
EcCCT = EcCCT &
+ (ub(i,j,k,a,b,c) + ubb(i,j,k,a,b,c)) &
* ubb(i,j,k,a,b,c)/delta_OOOVVV(i,j,k,a,b,c)
end do
end do
end do
end do
end do
end do
EcCCT = - EcCCT/36d0
end subroutine form_T

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subroutine form_X(nO,nV,OOVV,t2,X1,X2,X3,X4)
! Form intermediate arrays X's in CCD
implicit none
! Input variables
integer,intent(in) :: nO,nV
double precision,intent(in) :: t2(nO,nO,nV,nV)
double precision,intent(in) :: OOVV(nO,nO,nV,nV)
! Local variables
integer :: i,j,k,l
integer :: a,b,c,d
! Output variables
double precision,intent(out) :: X1(nO,nO,nO,nO)
double precision,intent(out) :: X2(nV,nV)
double precision,intent(out) :: X3(nO,nO)
double precision,intent(out) :: X4(nO,nO,nV,nV)
! Initialization
X1(:,:,:,:) = 0d0
X2(:,:) = 0d0
X3(:,:) = 0d0
X4(:,:,:,:) = 0d0
! Build X1
do k=1,nO
do l=1,nO
do i=1,nO
do j=1,nO
do c=1,nV
do d=1,nV
X1(k,l,i,j) = X1(k,l,i,j) + OOVV(k,l,c,d)*t2(i,j,c,d)
enddo
enddo
enddo
enddo
enddo
enddo
! Build X2
do b=1,nV
do c=1,nV
do k=1,nO
do l=1,nO
do d=1,nV
X2(b,c) = X2(b,c) + OOVV(k,l,c,d)*t2(k,l,b,d)
enddo
enddo
enddo
enddo
enddo
! Build X3
do k=1,nO
do j=1,nO
do l=1,nO
do c=1,nV
do d=1,nV
X3(k,j) = X3(k,j) + OOVV(k,l,c,d)*t2(j,l,c,d)
enddo
enddo
enddo
enddo
enddo
! Build X4
do i=1,nO
do l=1,nO
do a=1,nV
do d=1,nV
do k=1,nO
do c=1,nV
X4(i,l,a,d) = X4(i,l,a,d) + OOVV(k,l,c,d)*t2(i,k,a,c)
enddo
enddo
enddo
enddo
enddo
enddo
end subroutine form_X

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subroutine form_abh(nO,nV,OOOO,OVOO,OOVV,VVVV,VOVV,OVVO,OVVV,t1,tau,aoooo,bvvvv,hovvo)
! Scuseria Eqs. (11),(12) and (13)
implicit none
! Input variables
integer,intent(in) :: nO,nV
double precision,intent(in) :: OOOO(nO,nO,nO,nO)
double precision,intent(in) :: OVOO(nO,nV,nO,nO)
double precision,intent(in) :: OOVV(nO,nO,nV,nV)
double precision,intent(in) :: OVVO(nO,nV,nV,nO)
double precision,intent(in) :: OVVV(nO,nV,nV,nV)
double precision,intent(in) :: VOVV(nV,nO,nV,nV)
double precision,intent(in) :: VVVV(nV,nV,nV,nV)
double precision,intent(in) :: t1(nO,nV)
double precision,intent(in) :: tau(nO,nO,nV,nV)
! Local variables
integer :: i,j,k,l
integer :: a,b,c,d
! Output variables
double precision,intent(out) :: aoooo(nO,nO,nO,nO)
double precision,intent(out) :: bvvvv(nV,nV,nV,nV)
double precision,intent(out) :: hovvo(nO,nV,nV,nO)
aoooo(:,:,:,:) = OOOO(:,:,:,:)
do i=1,nO
do j=1,nO
do k=1,nO
do l=1,nO
do c=1,nV
aoooo(i,j,k,l) = aoooo(i,j,k,l) + OVOO(i,c,k,l)*t1(j,c)
end do
do c=1,nV
aoooo(i,j,k,l) = aoooo(i,j,k,l) - OVOO(j,c,k,l)*t1(i,c)
end do
do c=1,nV
do d=1,nV
aoooo(i,j,k,l) = aoooo(i,j,k,l) + OOVV(k,l,c,d)*tau(i,j,c,d)
end do
end do
end do
end do
end do
end do
bvvvv(:,:,:,:) = VVVV(:,:,:,:)
do c=1,nV
do d=1,nV
do a=1,nV
do b=1,nV
do k=1,nO
bvvvv(c,d,a,b) = bvvvv(c,d,a,b) - VOVV(a,k,c,d)*t1(k,b)
end do
do k=1,nO
bvvvv(c,d,a,b) = bvvvv(c,d,a,b) + VOVV(b,k,c,d)*t1(k,a)
end do
end do
end do
end do
end do
hovvo(:,:,:,:) = OVVO(:,:,:,:)
do i=1,nO
do c=1,nV
do a=1,nV
do k=1,nO
do l=1,nO
hovvo(i,c,a,k) = hovvo(i,c,a,k) - OVOO(i,c,l,k)*t1(l,a)
end do
do d=1,nV
hovvo(i,c,a,k) = hovvo(i,c,a,k) + OVVV(k,a,c,d)*t1(i,d)
end do
do l=1,nO
do d=1,nV
hovvo(i,c,a,k) = hovvo(i,c,a,k) - OOVV(k,l,c,d)*tau(i,l,d,a)
end do
end do
end do
end do
end do
end do
end subroutine form_abh

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subroutine form_delta_OOOVVV(nO,nV,eO,eV,delta)
! Form energy denominator for CC
implicit none
! Input variables
integer,intent(in) :: nO,nV
double precision,intent(in) :: eO(nO)
double precision,intent(in) :: eV(nV)
! Local variables
integer :: i,j,k,a,b,c
! Output variables
double precision,intent(out) :: delta(nO,nO,nO,nV,nV,nV)
do i=1,nO
do j=1,nO
do k=1,nO
do a=1,nV
do b=1,nV
do c=1,nV
delta(i,j,k,a,b,c) = eV(a) + eV(b) + eV(c) - eO(i) - eO(j) - eO(k)
enddo
enddo
enddo
enddo
enddo
enddo
end subroutine form_delta_OOOVVV

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subroutine form_delta_OOVV(nO,nV,eO,eV,delta)
! Form energy denominator for CC
implicit none
! Input variables
integer,intent(in) :: nO,nV
double precision,intent(in) :: eO(nO)
double precision,intent(in) :: eV(nV)
! Local variables
integer :: i,j,a,b
! Output variables
double precision,intent(out) :: delta(nO,nO,nV,nV)
do i=1,nO
do j=1,nO
do a=1,nV
do b=1,nV
delta(i,j,a,b) = eV(a) + eV(b) - eO(i) - eO(j)
enddo
enddo
enddo
enddo
end subroutine form_delta_OOVV

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subroutine form_delta_OV(nO,nV,eO,eV,delta)
! Form energy denominator for CC
implicit none
! Input variables
integer,intent(in) :: nO,nV
double precision,intent(in) :: eO(nO)
double precision,intent(in) :: eV(nV)
! Local variables
integer :: i,a
! Output variables
double precision,intent(out) :: delta(nO,nV)
do i=1,nO
do a=1,nV
delta(i,a) = eV(a) - eO(i)
enddo
enddo
end subroutine form_delta_OV

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subroutine form_g(nO,nV,hvv,hoo,VOVV,OOOV,t1,gvv,goo)
! Scuseria Eqs. (9), (10)
implicit none
! Input variables
integer,intent(in) :: nO,nV
double precision,intent(in) :: hvv(nV,nV)
double precision,intent(in) :: hoo(nO,nO)
double precision,intent(in) :: VOVV(nV,nO,nV,nV)
double precision,intent(in) :: OOOV(nO,nO,nO,nV)
double precision,intent(in) :: t1(nO,nV)
! Local variables
integer :: i,j,k,l
integer :: a,b,c,d
! Output variables
double precision,intent(out) :: gvv(nV,nV)
double precision,intent(out) :: goo(nO,nO)
gvv(:,:) = hvv(:,:)
do c=1,nV
do a=1,nV
do k=1,nO
do d=1,nV
gvv(c,a) = gvv(c,a) + VOVV(a,k,c,d)*t1(k,d)
end do
end do
end do
end do
goo(:,:) = hoo(:,:)
do i=1,nO
do k=1,nO
do l=1,nO
do c=1,nV
goo(i,k) = goo(i,k) + OOOV(k,l,i,c)*t1(l,c)
end do
end do
end do
end do
end subroutine form_g

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subroutine form_h(nO,nV,eO,eV,OOVV,t1,tau,hvv,hoo,hvo)
! Scuseria Eqs. (5), (6) and (7)
implicit none
! Input variables
integer,intent(in) :: nO,nV
double precision,intent(in) :: eO(nO)
double precision,intent(in) :: eV(nV)
double precision,intent(in) :: OOVV(nO,nO,nV,nV)
double precision,intent(in) :: t1(nO,nV)
double precision,intent(in) :: tau(nO,nO,nV,nV)
! Local variables
integer :: i,j,k,l
integer :: a,b,c,d
! Output variables
double precision,intent(out) :: hvv(nV,nV)
double precision,intent(out) :: hoo(nO,nO)
double precision,intent(out) :: hvo(nV,nO)
hvv(:,:) = 0d0
do b=1,nV
hvv(b,b) = eV(b)
do a=1,nV
do j=1,nO
do k=1,nO
do c=1,nV
hvv(b,a) = hvv(b,a) - OOVV(j,k,b,c)*tau(j,k,a,c)
end do
end do
end do
end do
end do
hoo(:,:) = 0d0
do i=1,nO
hoo(i,i) = eO(i)
do j=1,nO
do k=1,nO
do b=1,nV
do c=1,nV
hoo(i,j) = hoo(i,j) + OOVV(j,k,b,c)*tau(i,k,b,c)
end do
end do
end do
end do
end do
hvo(:,:) = 0d0
do b=1,nV
do j=1,nO
do k=1,nO
do c=1,nV
hvo(b,j) = hvo(b,j) + OOVV(j,k,b,c)*t1(k,c)
end do
end do
end do
end do
! print*,'hvv',hvv
end subroutine form_h

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subroutine form_r1(nO,nV,OVVO,OVVV,OOOV,hvv,hoo,hvo,t1,t2,tau,r1)
! Form tau in CCSD
implicit none
! Input variables
integer,intent(in) :: nO,nV
double precision,intent(in) :: OVVO(nO,nV,nV,nO)
double precision,intent(in) :: OVVV(nO,nV,nV,nV)
double precision,intent(in) :: OOOV(nO,nO,nO,nV)
double precision,intent(in) :: hvv(nV,nV)
double precision,intent(in) :: hoo(nO,nO)
double precision,intent(in) :: hvo(nV,nO)
double precision,intent(in) :: t1(nO,nV)
double precision,intent(in) :: t2(nO,nO,nV,nV)
double precision,intent(in) :: tau(nO,nO,nV,nV)
! Local variables
integer :: i,j,k,l
integer :: a,b,c,d
! Output variables
double precision,intent(out) :: r1(nO,nV)
r1(:,:) = 0d0
do i=1,nO
do a=1,nV
do b=1,nV
r1(i,a) = r1(i,a) + hvv(b,a)*t1(i,b)
end do
do j=1,nO
r1(i,a) = r1(i,a) - hoo(i,j)*t1(j,a)
end do
do j=1,nO
do b=1,nV
r1(i,a) = r1(i,a) + hvo(b,j)*(t2(i,j,a,b) + t1(i,b)*t1(j,a))
end do
end do
do j=1,nO
do b=1,nV
r1(i,a) = r1(i,a) + OVVO(i,b,a,j)*t1(j,b)
end do
end do
do j=1,nO
do b=1,nV
do c=1,nV
r1(i,a) = r1(i,a) - OVVV(j,a,b,c)*tau(i,j,b,c)
end do
end do
end do
do j=1,nO
do k=1,nO
do b=1,nV
r1(i,a) = r1(i,a) - OOOV(j,k,i,b)*tau(j,k,a,b)
end do
end do
end do
end do
end do
end subroutine form_r1

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subroutine form_r2(nO,nV,OOVV,OVOO,OVVV,OVVO,gvv,goo,aoooo,bvvvv,hovvo,t1,t2,tau,r2)
! Form tau in CCSD
implicit none
! Input variables
integer,intent(in) :: nO,nV
double precision,intent(in) :: OOVV(nO,nO,nV,nV)
double precision,intent(in) :: OVOO(nO,nV,nO,nO)
double precision,intent(in) :: OVVV(nO,nV,nV,nV)
double precision,intent(in) :: OVVO(nO,nV,nV,nO)
double precision,intent(in) :: gvv(nV,nV)
double precision,intent(in) :: goo(nO,nO)
double precision,intent(in) :: aoooo(nO,nO,nO,nO)
double precision,intent(in) :: bvvvv(nV,nV,nV,nV)
double precision,intent(in) :: hovvo(nO,nV,nV,nO)
double precision,intent(in) :: t1(nO,nV)
double precision,intent(in) :: t2(nO,nO,nV,nV)
double precision,intent(in) :: tau(nO,nO,nV,nV)
! Local variables
integer :: i,j,k,l
integer :: a,b,c,d
! Output variables
double precision,intent(out) :: r2(nO,nO,nV,nV)
r2(:,:,:,:) = OOVV(:,:,:,:)
do i=1,nO
do j=1,nO
do a=1,nV
do b=1,nV
do k=1,nO
do l=1,nO
r2(i,j,a,b) = r2(i,j,a,b) + aoooo(i,j,k,l)*tau(k,l,a,b)
end do
end do
do c=1,nV
do d=1,nV
r2(i,j,a,b) = r2(i,j,a,b) + bvvvv(c,d,a,b)*tau(i,j,c,d)
end do
end do
do c=1,nV
r2(i,j,a,b) = r2(i,j,a,b) + gvv(c,a)*t2(i,j,c,b)
end do
do k=1,nO
r2(i,j,a,b) = r2(i,j,a,b) + OVOO(k,a,i,j)*t1(k,b)
end do
do c=1,nV
r2(i,j,a,b) = r2(i,j,a,b) - gvv(c,b)*t2(i,j,c,a)
end do
do k=1,nO
r2(i,j,a,b) = r2(i,j,a,b) - OVOO(k,b,i,j)*t1(k,a)
end do
do k=1,nO
r2(i,j,a,b) = r2(i,j,a,b) - goo(i,k)*t2(k,j,a,b)
end do
do c=1,nV
r2(i,j,a,b) = r2(i,j,a,b) + OVVV(j,c,b,a)*t1(i,c)
end do
do k=1,nO
r2(i,j,a,b) = r2(i,j,a,b) + goo(j,k)*t2(k,i,a,b)
end do
do c=1,nV
r2(i,j,a,b) = r2(i,j,a,b) - OVVV(i,c,b,a)*t1(j,c)
end do
do k=1,nO
do c=1,nV
r2(i,j,a,b) = r2(i,j,a,b) + hovvo(i,c,a,k)*t2(j,k,b,c)
end do
end do
do k=1,nO
do c=1,nV
r2(i,j,a,b) = r2(i,j,a,b) - OVVO(i,c,a,k)*t1(j,c)*t1(k,b)
end do
end do
do k=1,nO
do c=1,nV
r2(i,j,a,b) = r2(i,j,a,b) - hovvo(j,c,a,k)*t2(i,k,b,c)
end do
end do
do k=1,nO
do c=1,nV
r2(i,j,a,b) = r2(i,j,a,b) + OVVO(j,c,a,k)*t1(i,c)*t1(k,b)
end do
end do
do k=1,nO
do c=1,nV
r2(i,j,a,b) = r2(i,j,a,b) - hovvo(i,c,b,k)*t2(j,k,a,c)
end do
end do
do k=1,nO
do c=1,nV
r2(i,j,a,b) = r2(i,j,a,b) + OVVO(i,c,b,k)*t1(j,c)*t1(k,a)
end do
end do
do k=1,nO
do c=1,nV
r2(i,j,a,b) = r2(i,j,a,b) + hovvo(j,c,b,k)*t2(i,k,a,c)
end do
end do
do k=1,nO
do c=1,nV
r2(i,j,a,b) = r2(i,j,a,b) - OVVO(j,c,b,k)*t1(i,c)*t1(k,a)
end do
end do
end do
end do
end do
end do
end subroutine form_r2

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subroutine form_tau(nO,nV,t1,t2,tau)
! Form tau in CCSD
implicit none
! Input variables
integer,intent(in) :: nO,nV
double precision,intent(in) :: t1(nO,nV)
double precision,intent(in) :: t2(nO,nO,nV,nV)
! Local variables
integer :: i,j,k,l
integer :: a,b,c,d
! Output variables
double precision,intent(out) :: tau(nO,nO,nV,nV)
do i=1,nO
do j=1,nO
do a=1,nV
do b=1,nV
tau(i,j,a,b) = 0.5d0*t2(i,j,a,b) + t1(i,a)*t1(j,b)
enddo
enddo
enddo
enddo
end subroutine form_tau

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subroutine form_ub(nO,nV,OOVV,t1,ub)
! Form 1st term in (T) correction
implicit none
! Input variables
integer,intent(in) :: nO,nV
double precision,intent(in) :: OOVV(nO,nO,nV,nV)
double precision,intent(in) :: t1(nO,nV)
! Local variables
integer :: i,j,k,l
integer :: a,b,c,d
! Output variables
double precision,intent(out) :: ub(nO,nO,nO,nV,nV,nV)
do i=1,nO
do j=1,nO
do k=1,nO
do a=1,nV
do b=1,nV
do c=1,nV
ub(i,j,k,a,b,c) = t1(i,a)*OOVV(j,k,b,c) &
+ t1(i,b)*OOVV(j,k,c,a) &
+ t1(i,c)*OOVV(j,k,a,b) &
+ t1(j,a)*OOVV(k,i,b,c) &
+ t1(j,b)*OOVV(k,i,c,a) &
+ t1(j,c)*OOVV(k,i,a,b) &
+ t1(k,a)*OOVV(i,j,b,c) &
+ t1(k,b)*OOVV(i,j,c,a) &
+ t1(k,c)*OOVV(i,j,a,b)
end do
end do
end do
end do
end do
end do
end subroutine form_ub

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subroutine form_ubb(nO,nV,VVVO,VOOO,t2,ubb)
! Form 2nd term in (T) correction
implicit none
! Input variables
integer,intent(in) :: nO,nV
double precision,intent(in) :: VVVO(nV,nV,nV,nO)
double precision,intent(in) :: VOOO(nV,nO,nO,nO)
double precision,intent(in) :: t2(nO,nO,nV,nV)
! Local variables
integer :: i,j,k,l,m
integer :: a,b,c,d,e
! Output variables
double precision,intent(out) :: ubb(nO,nO,nO,nV,nV,nV)
ubb(:,:,:,:,:,:) = 0d0
do i=1,nO
do j=1,nO
do k=1,nO
do a=1,nV
do b=1,nV
do c=1,nV
do e=1,nV
ubb(i,j,k,a,b,c) = ubb(i,j,k,a,b,c) &
+ t2(i,j,a,e)*VVVO(b,c,e,k) &
+ t2(i,j,b,e)*VVVO(c,a,e,k) &
+ t2(i,j,c,e)*VVVO(a,b,e,k) &
+ t2(k,i,a,e)*VVVO(b,c,e,j) &
+ t2(k,i,b,e)*VVVO(c,a,e,j) &
+ t2(k,i,c,e)*VVVO(a,b,e,j) &
+ t2(j,k,a,e)*VVVO(b,c,e,i) &
+ t2(j,k,b,e)*VVVO(c,a,e,i) &
+ t2(j,k,c,e)*VVVO(a,b,e,i)
end do
do m=1,nO
ubb(i,j,k,a,b,c) = ubb(i,j,k,a,b,c) &
+ t2(i,m,a,b)*VOOO(c,m,j,k) &
+ t2(i,m,b,c)*VOOO(a,m,j,k) &
+ t2(i,m,c,a)*VOOO(b,m,j,k) &
+ t2(j,m,a,b)*VOOO(c,m,k,i) &
+ t2(j,m,b,c)*VOOO(a,m,k,i) &
+ t2(j,m,c,a)*VOOO(b,m,k,i) &
+ t2(k,m,a,b)*VOOO(c,m,i,j) &
+ t2(k,m,b,c)*VOOO(a,m,i,j) &
+ t2(k,m,c,a)*VOOO(b,m,i,j)
end do
end do
end do
end do
end do
end do
end do
end subroutine form_ubb

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subroutine form_v(nO,nV,X1,X2,X3,X4,t2,v)
! Form quadratic array in CCD
implicit none
! Input variables
integer,intent(in) :: nO,nV
double precision,intent(in) :: t2(nO,nO,nV,nV)
double precision,intent(in) :: X1(nO,nO,nO,nO)
double precision,intent(in) :: X2(nV,nV)
double precision,intent(in) :: X3(nO,nO)
double precision,intent(in) :: X4(nO,nO,nV,nV)
! Local variables
integer :: i,j,k,l
integer :: a,b,c,d
! Output variables
double precision,intent(out) :: v(nO,nO,nV,nV)
v(:,:,:,:) = 0d0
do i=1,nO
do j=1,nO
do a=1,nV
do b=1,nV
do k=1,nO
do l=1,nO
v(i,j,a,b) = v(i,j,a,b) + 0.25d0*X1(k,l,i,j)*t2(k,l,a,b)
enddo
enddo
enddo
enddo
enddo
enddo
do i=1,nO
do j=1,nO
do a=1,nV
do b=1,nV
do c=1,nV
v(i,j,a,b) = v(i,j,a,b) - 0.5d0*(X2(b,c)*t2(i,j,a,c) + X2(a,c)*t2(i,j,c,b))
enddo
enddo
enddo
enddo
enddo
do i=1,nO
do j=1,nO
do a=1,nV
do b=1,nV
do k=1,nO
v(i,j,a,b) = v(i,j,a,b) - 0.5d0*(X3(k,j)*t2(i,k,a,b) + X3(k,i)*t2(k,j,a,b))
enddo
enddo
enddo
enddo
enddo
do i=1,nO
do j=1,nO
do a=1,nV
do b=1,nV
do k=1,nO
do c=1,nV
v(i,j,a,b) = v(i,j,a,b) + (X4(i,k,a,c)*t2(j,k,b,c) + X4(i,k,b,c)*t2(k,j,a,c))
enddo
enddo
enddo
enddo
enddo
enddo
end subroutine form_v

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subroutine spatial_to_spin_ERI(nBas,ERI,nBas2,sERI)
! Convert ERIs from spatial to spin orbitals
implicit none
! Input variables
integer,intent(in) :: nBas,nBas2
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
! Local variables
integer :: p,q,r,s
double precision,external :: Kronecker_delta
! Output variables
double precision,intent(out) :: sERI(nBas2,nBas2,nBas2,nBas2)
do p=1,nBas2
do q=1,nBas2
do r=1,nBas2
do s=1,nBas2
sERI(p,q,r,s) = Kronecker_delta(mod(p,2),mod(r,2)) &
* Kronecker_delta(mod(q,2),mod(s,2)) &
* ERI((p+1)/2,(q+1)/2,(r+1)/2,(s+1)/2)
enddo
enddo
enddo
enddo
end subroutine spatial_to_spin_ERI

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subroutine spatial_to_spin_MO_energy(nBas,e,nBas2,se)
! Convert ERIs from spatial to spin orbitals
implicit none
! Input variables
integer,intent(in) :: nBas,nBas2
double precision,intent(in) :: e(nBas)
! Local variables
integer :: p
! Output variables
double precision,intent(out) :: se(nBas2)
do p=1,nBas2
se(p) = e((p+1)/2)
enddo
! print*,'MO energies in spinorbital basis'
! call matout(nBas2,1,se)
end subroutine spatial_to_spin_MO_energy