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CoupledCluster.f90
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CoupledCluster.f90
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! CoupledCluster.f90 !!
!! Coupled cluster Theory:CCSD,CCSD(T) !!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
subroutine CCSDT(kfid,nbasis,neri,Nele,Hcore,ERISPIN,Eelec,Eorb,mcc,&
ccdamp,maxcyclecc,conver_Ecc,conver_rmscc,mdiiscc,ndiiscc,&
Emp2,Ecc)
use Global
implicit double precision (A-H,O-Z)
Integer*16 neri
dimension::ERISPIN(2*nbasis,2*nbasis,2*nbasis,2*nbasis)
dimension::Eorb(nbasis),fockspin(2*nbasis,2*nbasis),hcore(nbasis,nbasis)
allocatable::tia(:,:),tijab(:,:,:,:),Dia(:,:),Dijab(:,:,:,:),tianew(:,:),tijabnew(:,:,:,:)
allocatable::Fvv(:,:),Foo(:,:),Fov(:,:)
allocatable::tauijab1(:,:,:,:),tauijab2(:,:,:,:)
allocatable::Woooo(:,:,:,:),Wvvvv(:,:,:,:),Wovvo(:,:,:,:)
!!!!! for diis
allocatable::errmat1(:,:,:),T1diis(:,:,:),errmat2(:,:,:,:,:),T2diis(:,:,:,:,:)
dimension:: Bdiis1(ndiiscc+1,ndiiscc+1),Cofdiis1(ndiiscc+1),&
Bdiis2(ndiiscc+1,ndiiscc+1),Cofdiis2(ndiiscc+1),ipivdiis(ndiiscc+1)
!!!!!!!!!!! J. Chem. Phys. 94, 4334–4345 (1991)
!!!!
write(*,*)'*** Start CCSD procedure ***'
write(kfid,*)'=======================================&
=========================================&
===================='
if(mdiiscc==1)write(kfid,*)'DIIS: on',' ','Number of diis matrix: ',ndiiscc
write(kfid,'(1X,A5,1x,f4.2)')'damp:',ccdamp
write(kfid,*)'------------------------------------&
-----------------------------------------&
---------------------'
write(kfid,'(35X,40A)')'*******************'
write(kfid,'(35X,40A)')'* CCSD Iterations *'
write(kfid,'(35X,40A)')'*******************'
nspin=2*nbasis
nspinocc=Nele
nspinvir=nspin-nspinocc
Ethreshold=10d0**(-conver_Ecc)
rmsthreshold=10d0**(-conver_rmscc)
!!!! init
allocate(tia(nspinocc,nspinvir),tijab(nspinocc,nspinocc,nspinvir,nspinvir),&
tianew(nspinocc,nspinvir),tijabnew(nspinocc,nspinocc,nspinvir,nspinvir),&
Dia(nspinocc,nspinvir),Dijab(nspinocc,nspinocc,nspinvir,nspinvir))
allocate(Fvv(nspinvir,nspinvir),Foo(nspinocc,nspinocc),Fov(nspinocc,nspinvir))
allocate(Woooo(nspinocc,nspinocc,nspinocc,nspinocc),&
Wvvvv(nspinvir,nspinvir,nspinvir,nspinvir),&
Wovvo(nspinocc,nspinvir,nspinvir,nspinocc))
allocate(tauijab1(nspinocc,nspinocc,nspinvir,nspinvir),&
tauijab2(nspinocc,nspinocc,nspinvir,nspinvir))
!!!! Set the spin-orbital Fock matrix
! fockspin=0d0
! do ii=1,nspin
! iispa=ceiling(ii/2d0)
! iimod=mod(ii,2)
! do ij=1,nspin
! ijspa=ceiling(ij/2d0)
! ijmod=mod(ij,2)
! fockspin(ii,ij)=Hcore(iispa,ijspa)*krodelta(iimod,ijmod)
! do im=1,nspinocc
! fockspin(ii,ij)=fockspin(ii,ij)+ERISPIN(ii,ij,im,im)
! end do
! end do
! end do
!!! for hartree-fock reference
fockspin=0d0
do ii=1,nspin
iispa=ceiling(ii/2d0)
fockspin(ii,ii)=Eorb(iispa)
end do
tia=0d0
tijab=0d0
!!!! set tia and tijab. Compute MP2.
Emp2tem=0d0
do ii=1,nspinocc
iispa=ceiling(ii/2d0)
do ia=nspinocc+1,nspin
iaspa=ceiling(ia/2d0)
Dia(ii,ia-nspinocc)= Eorb(iispa)-Eorb(iaspa)
do ij=1,nspinocc
ijspa=ceiling(ij/2d0)
do ib=nspinocc+1,nspin
ibspa=ceiling(ib/2d0)
Dijab(ii,ij,ia-nspinocc,ib-nspinocc)=Eorb(iispa)+Eorb(ijspa)-Eorb(iaspa)-Eorb(ibspa)
tijabnow=ERISPIN(ii,ia,ij,ib)/Dijab(ii,ij,ia-nspinocc,ib-nspinocc)
Emp2tem=Emp2tem+ERISPIN(ii,ia,ij,ib)*tijabnow
tijab(ii,ij,ia-nspinocc,ib-nspinocc)=tijabnow
end do
end do
end do
end do
Emp2=0.25d0*Emp2tem
!!!!! CCSD
!!! initial energy
ECC=0d0
do ii=1,nspinocc
do ia=1,nspinvir
do ij=1,nspinocc
do ib=1,nspinvir
tauijab1(ii,ij,ia,ib)=tijab(ii,ij,ia,ib)+0.5d0*(tia(ii,ia)*tia(ij,ib)-tia(ii,ib)*tia(ij,ia))
tauijab2(ii,ij,ia,ib)=tijab(ii,ij,ia,ib)+(tia(ii,ia)*tia(ij,ib)-tia(ii,ib)*tia(ij,ia))
ECC=ECC+0.25d0*tijab(ii,ij,ia,ib)*ERISPIN(ii,ia+nspinocc,ij,ib+nspinocc)
end do
end do
end do
end do
write(kfid,*) 'CCSD initial energy:',ECC,'a.u.'
!!!!
write(kfid,*)'------------------------------------&
-----------------------------------------&
---------------------'
write(kfid,'(2X,A5,3X,6(A10,13X))')'Cycle','Ecc','Ecc(old)','delt E','rms'
write(kfid,*)'------------------------------------&
-----------------------------------------&
---------------------'
if(mdiiscc==1)then
allocate(errmat1(nspinocc,nspinvir,ndiiscc),T1diis(nspinocc,nspinvir,ndiiscc),&
errmat2(nspinocc,nspinocc,nspinvir,nspinvir,ndiiscc),&
T2diis(nspinocc,nspinocc,nspinvir,nspinvir,ndiiscc) )
end if
!!!!!!!!
do kcy=1,maxcyclecc
write(*,*)'CC iteration num :',kcy
!!!!
!!! set Fvv
Fvv=0d0
do ia=1,nspinvir
do ie=1,nspinvir
Fvv(ia,ie)=(1d0-krodelta(ia,ie))*fockspin(ia+nspinocc,ie+nspinocc) !! 1
tem=0d0
do im=1,nspinocc
tem=tem+tia(im,ia)*fockspin(im,ie+nspinocc)
end do
Fvv(ia,ie)=Fvv(ia,ie)-0.5d0*tem !! 2
tem=0d0
do im=1,nspinocc
do iff=1,nspinvir
tem=tem+tia(im,iff)*ERISPIN(im,iff+nspinocc,ia+nspinocc,ie+nspinocc)
end do
end do
Fvv(ia,ie)=Fvv(ia,ie)+tem !! 3
tem=0d0
do im=1,nspinocc
do inn=1,nspinocc
do iff=1,nspinvir
tem=tem+tauijab1(im,inn,ia,iff)*ERISPIN(im,ie+nspinocc,inn,iff+nspinocc)
end do
end do
end do
Fvv(ia,ie)=Fvv(ia,ie)-0.5d0*tem !! 4
end do !!! ie
end do !!! ia
!! set Foo
Foo=0d0
do im=1,nspinocc
do ii=1,nspinocc
Foo(im,ii)=(1d0-krodelta(im,ii))*fockspin(im,ii) !! 1
tem=0d0
do ie=1,nspinvir
tem=tem+tia(ii,ie)*fockspin(im,ie+nspinocc)
end do
Foo(im,ii)=Foo(im,ii)+0.5d0*tem !! 2
tem=0d0
do inn=1,nspinocc
do ie=1,nspinvir
tem=tem+tia(inn,ie)*ERISPIN(im,ii,inn,ie+nspinocc)
end do
end do
Foo(im,ii)=Foo(im,ii)+tem !! 3
tem=0d0
do ie=1,nspinvir
do inn=1,nspinocc
do iff=1,nspinvir
tem=tem+tauijab1(ii,inn,ie,iff)*ERISPIN(im,ie+nspinocc,inn,iff+nspinocc)
end do
end do
end do
Foo(im,ii)=Foo(im,ii)+0.5d0*tem !! 4
end do !!! ie
end do !!! ia
!! set Fov
Fov=0d0
do im=1,nspinocc
do ie=1,nspinvir
Fov(im,ie)=fockspin(im,ie+nspinocc)
tem=0d0
do inn=1,nspinocc
do iff=1,nspinvir
tem=tem+tia(inn,iff)*ERISPIN(im,ie+nspinocc,inn,iff+nspinocc)
end do
end do
Fov(im,ie)=Fov(im,ie)+tem
end do !! ie
end do !! im
!! set Woooo
Woooo=0d0
do im=1,nspinocc
do inn=1,nspinocc
do ii=1,nspinocc
do ij=1,nspinocc
Woooo(im,inn,ii,ij)=ERISPIN(im,ii,inn,ij) !! 1
tem=0d0
do ie=1,nspinvir
tem=tem+(tia(ij,ie)*ERISPIN(im,ii,inn,ie+nspinocc)-tia(ii,ie)*ERISPIN(im,ij,inn,ie+nspinocc))
end do
Woooo(im,inn,ii,ij)=Woooo(im,inn,ii,ij)+tem !! 2
tem=0d0
do ie=1,nspinvir
do iff=1,nspinvir
tem=tem+tauijab2(ii,ij,ie,iff)*ERISPIN(im,ie+nspinocc,inn,iff+nspinocc)
end do
end do
Woooo(im,inn,ii,ij)=Woooo(im,inn,ii,ij)+0.25d0*tem !! 3
end do !! ij
end do !! ii
end do !! in
end do !! im
!! set Wvvvv
Wvvvv=0d0
do ia=1,nspinvir
do ib=1,nspinvir
do ie=1,nspinvir
do iff=1,nspinvir
Wvvvv(ia,ib,ie,iff)=ERISPIN(ia+nspinocc,ie+nspinocc,ib+nspinocc,iff+nspinocc) !! 1
tem=0d0
do im=1,nspinocc
tem=tem+(tia(im,ib)*ERISPIN(ia+nspinocc,ie+nspinocc,im,iff+nspinocc)&
-tia(im,ia)*ERISPIN(ib+nspinocc,ie+nspinocc,im,iff+nspinocc))
end do
Wvvvv(ia,ib,ie,iff)=Wvvvv(ia,ib,ie,iff)-tem !! 2
tem=0d0
do im=1,nspinocc
do inn=1,nspinocc
tem=tem+tauijab2(im,inn,ia,ib)*ERISPIN(im,ie+nspinocc,inn,iff+nspinocc)
end do
end do
Wvvvv(ia,ib,ie,iff)=Wvvvv(ia,ib,ie,iff)+0.25d0*tem !! 3
end do !! iff
end do !! ie
end do !! ib
end do !! ia
!! set Wovvo
Wovvo=0d0
do im=1,nspinocc
do ib=1,nspinvir
do ie=1,nspinvir
do ij=1,nspinocc
Wovvo(im,ib,ie,ij)=ERISPIN(im,ie+nspinocc,ib+nspinocc,ij) !! 1
tem=0d0
do iff=1,nspinvir
tem=tem+tia(ij,iff)*ERISPIN(im,ie+nspinocc,ib+nspinocc,iff+nspinocc)
end do
Wovvo(im,ib,ie,ij)=Wovvo(im,ib,ie,ij)+tem !! 2
tem=0d0
do inn=1,nspinocc
tem=tem+tia(inn,ib)*ERISPIN(im,ie+nspinocc,inn,ij)
end do
Wovvo(im,ib,ie,ij)=Wovvo(im,ib,ie,ij)-tem !! 3
tem=0d0
do iff=1,nspinvir
do inn=1,nspinocc
tem=tem+(0.5d0*tijab(ij,inn,iff,ib)+tia(ij,iff)*tia(inn,ib))*ERISPIN(im,ie+nspinocc,inn,iff+nspinocc)
end do
end do
Wovvo(im,ib,ie,ij)=Wovvo(im,ib,ie,ij)-tem !! 4
end do !! ij
end do !! ie
end do !! ib
end do !! im
!!!!! Build the new tia, tijab
do ii=1,nspinocc
do ia=1,nspinvir
tianow=fockspin(ii,ia+nspinocc) !! 1
tem=0d0
do ie=1,nspinvir
tem=tem+tia(ii,ie)*Fvv(ia,ie)
end do
tianow=tianow+tem !! 2
tem=0d0
do im=1,nspinocc
tem=tem+tia(im,ia)*Foo(im,ii)
end do
tianow=tianow-tem !! 3
tem=0d0
do im=1,nspinocc
do ie=1,nspinvir
tem=tem+tijab(ii,im,ia,ie)*Fov(im,ie)
end do
end do
tianow=tianow+tem !! 4
tem=0d0
do inn=1,nspinocc
do iff=1,nspinvir
tem=tem+tia(inn,iff)*ERISPIN(inn,ii,ia+nspinocc,iff+nspinocc)
end do
end do
tianow=tianow-tem !! 5
tem=0d0
do im=1,nspinocc
do ie=1,nspinvir
do iff=1,nspinvir
tem=tem+tijab(ii,im,ie,iff)*ERISPIN(im,ie+nspinocc,ia+nspinocc,iff+nspinocc)
end do
end do
end do
tianow=tianow-0.5d0*tem !! 6
tem=0d0
do im=1,nspinocc
do ie=1,nspinvir
do inn=1,nspinocc
tem=tem+tijab(im,inn,ia,ie)*ERISPIN(inn,ie+nspinocc,im,ii)
end do
end do
end do
tianow=tianow-0.5d0*tem !! 6
tianew(ii,ia)=tianow/Dia(ii,ia)
!! T2
do ij=1,nspinocc
do ib=1,nspinvir
tijabnow=ERISPIN(ii,ia+nspinocc,ij,ib+nspinocc) !! 1
tem=0d0
do ie=1,nspinvir
tem1=0d0
tem2=0d0
do im=1,nspinocc
tem1=tem1+tia(im,ib)*Fov(im,ie)
tem2=tem2+tia(im,ia)*Fov(im,ie)
end do
tem1=tem1*0.5d0
tem2=tem2*0.5d0
tem=tem+(tijab(ii,ij,ia,ie)*(Fvv(ib,ie)-tem1)-tijab(ii,ij,ib,ie)*(Fvv(ia,ie)-tem2))
end do
tijabnow=tijabnow+tem !! 2
tem=0d0
do im=1,nspinocc
tem1=0d0
tem2=0d0
do ie=1,nspinvir
tem1=tem1+tia(ij,ie)*Fov(im,ie)
tem2=tem2+tia(ii,ie)*Fov(im,ie)
end do
tem1=tem1*0.5d0
tem2=tem2*0.5d0
tem=tem+(tijab(ii,im,ia,ib)*(Foo(im,ij)+tem1)-tijab(ij,im,ia,ib)*(Foo(im,ii)+tem2))
end do
tijabnow=tijabnow-tem !! 3
tem=0d0
do im=1,nspinocc
do inn=1,nspinocc
tem=tem+tauijab2(im,inn,ia,ib)*Woooo(im,inn,ii,ij)
end do
end do
tijabnow=tijabnow+0.5d0*tem !! 4
tem=0d0
do ie=1,nspinvir
do iff=1,nspinvir
tem=tem+tauijab2(ii,ij,ie,iff)*Wvvvv(ia,ib,ie,iff)
end do
end do
tijabnow=tijabnow+0.5d0*tem !! 5
tem=0d0
do ie=1,nspinvir
do im=1,nspinocc
tem=tem+(tijab(ii,im,ia,ie)*Wovvo(im,ib,ie,ij)-tia(ii,ie)*tia(im,ia)*ERISPIN(im,ie+nspinocc,ib+nspinocc,ij))&
-(tijab(ii,im,ib,ie)*Wovvo(im,ia,ie,ij)-tia(ii,ie)*tia(im,ib)*ERISPIN(im,ie+nspinocc,ia+nspinocc,ij))&
-(tijab(ij,im,ia,ie)*Wovvo(im,ib,ie,ii)-tia(ij,ie)*tia(im,ia)*ERISPIN(im,ie+nspinocc,ib+nspinocc,ii))&
+(tijab(ij,im,ib,ie)*Wovvo(im,ia,ie,ii)-tia(ij,ie)*tia(im,ib)*ERISPIN(im,ie+nspinocc,ia+nspinocc,ii))
end do
end do
tijabnow=tijabnow+tem !! 6
tem=0d0
do ie=1,nspinvir
tem=tem+(tia(ii,ie)*ERISPIN(ia+nspinocc,ie+nspinocc,ib+nspinocc,ij)&
-tia(ij,ie)*ERISPIN(ia+nspinocc,ie+nspinocc,ib+nspinocc,ii))
end do
tijabnow=tijabnow+tem !! 7
tem=0d0
do im=1,nspinocc
tem=tem+(tia(im,ia)*ERISPIN(im,ii,ib+nspinocc,ij)-tia(im,ib)*ERISPIN(im,ii,ia+nspinocc,ij))
end do
tijabnow=tijabnow-tem !! 8
!!!
tijabnew(ii,ij,ia,ib)=tijabnow/Dijab(ii,ij,ia,ib)
end do
end do
end do !! ia
end do !! ii
!!!! diis
if(mdiiscc==1 )then
morderdiis=mod(kcy,ndiiscc)
!!! store T1,T2 and set error matrix
T1diis(:,:,morderdiis+1)=tianew
T2diis(:,:,:,:,morderdiis+1)=tijabnew
errmat1(:,:,morderdiis+1)=tianew-tia
errmat2(:,:,:,:,morderdiis+1)=tijabnew-tijab
!!! set B matrix
if(kcy>ndiiscc)then
Cofdiis1=0d0
Cofdiis2=0d0
Bdiis1=-1d0
Bdiis2=-1d0
do kp=1,ndiiscc
do kq=1,kp
sumdiis1=0d0
sumdiis2=0d0
do ii=1,nspinocc
do jj=1,nspinvir
sumdiis1=sumdiis1+errmat1(ii,jj,kp)*errmat1(jj,ii,kq)
do kk=1,nspinocc
do ll=1,nspinvir
sumdiis2=sumdiis2+errmat2(ii,kk,jj,ll,kp)*errmat2(kk,ii,ll,jj,kq)
end do !! ll
end do !! kk
end do !! jj
end do !! ii
Bdiis1(kp,kq)=sumdiis1
Bdiis2(kp,kq)=sumdiis2
if(kp/=kq)then
Bdiis1(kq,kp)=sumdiis1
Bdiis2(kq,kp)=sumdiis2
end if
end do !! kq
end do !! kp
Bdiis1(ndiiscc+1,ndiiscc+1)=0d0
Bdiis2(ndiiscc+1,ndiiscc+1)=0d0
Cofdiis1(ndiiscc+1)=-1d0
Cofdiis2(ndiiscc+1)=-1d0
!!! solve C
call dgesv(ndiiscc+1,1,Bdiis1,ndiiscc+1,ipivdiis,Cofdiis1,ndiiscc+1,infodiis1)
call dgesv(ndiiscc+1,1,Bdiis2,ndiiscc+1,ipivdiis,Cofdiis2,ndiiscc+1,infodiis2)
if(infodiis1/=0 .or. infodiis2/=0)stop 'Solve diis cof failed!!!'
!!! set new T1,T2
! write(*,*)Cofdiis1
! write(*,*)Cofdiis2
tianew=0d0
tijabnew=0d0
do iii=1,ndiiscc
tianew=tianew+Cofdiis1(iii)*T1diis(:,:,iii)
tijabnew=tijabnew+Cofdiis2(iii)*T2diis(:,:,:,:,iii)
end do
end if
end if !! diis
!!!! damp
tianew=ccdamp*tia+(1d0-ccdamp)*tianew
tijabnew=ccdamp*tijab+(1d0-ccdamp)*tijabnew
!!!! new energy
ECC=0d0
do ii=1,nspinocc
do ia=1,nspinvir
ECC=ECC+fockspin(ii,ia+nspinocc)*tianew(ii,ia)
do ij=1,nspinocc
do ib=1,nspinvir
ECC=ECC+0.25d0*tijabnew(ii,ij,ia,ib)*ERISPIN(ii,ia+nspinocc,ij,ib+nspinocc)&
+0.5d0*tianew(ii,ia)*tianew(ij,ib)*ERISPIN(ii,ia+nspinocc,ij,ib+nspinocc)
end do
end do
end do
end do
!!! rms
rms=sum(sqrt((tia-tianew)**2))
!!!! output
write(kfid,'(I4,5(F23.16))')kcy,ECC,ECCold,ECC-ECCold,rms
!!!! Check for Convergence
if(abs(Ecc-ECCold)<=Ethreshold .and. abs(rms)<=rmsthreshold )then
write(kfid,*)'------------------------------------&
-----------------------------------------&
---------------------'
write(kfid,*) 'CC convergence'
write(kfid,'(2x,"After",I4,2x,"cycles")') kcy
write(kfid,*)' Final CC Energy :',ECC,'A.U.'
write(kfid,*)' The CC convergence threshold of E :',Ethreshold,'A.U.'
write(kfid,*)' The SCF convergence threshold of RMS :',rmsthreshold,'A.U.'
exit
else if(kcy==maxcyclecc)then
write(kfid,*) 'Waring: Bad convergence of CC!'
write(*,*) 'Waring: Bad convergence of CC!'
end if
!!!! update
ECCold=ECC
tia=tianew
tijab=tijabnew
do ii=1,nspinocc
do ia=1,nspinvir
do ij=1,nspinocc
do ib=1,nspinvir
tauijab1(ii,ij,ia,ib)=tijab(ii,ij,ia,ib)+0.5d0*(tia(ii,ia)*tia(ij,ib)-tia(ii,ib)*tia(ij,ia))
tauijab2(ii,ij,ia,ib)=tijab(ii,ij,ia,ib)+(tia(ii,ia)*tia(ij,ib)-tia(ii,ib)*tia(ij,ia))
end do
end do
end do
end do
end do !!! kcy
!!!!
write(kfid,*)'------------------------------------&
-----------------------------------------&
---------------------'
write(kfid,'(25X,A30)')'***** CCSD Summary *****'
write(kfid,*) 'CCSD Final results (a.u.)'
write(kfid,'(25X,A11,5X,F20.15)')'E(HF_tol):',Eelec
write(kfid,'(25X,A11,5X,F20.15)')'E(MP2):',Emp2
write(kfid,'(25X,A11,5X,F20.15)')'E(HF+MP2):',Emp2+Eelec
write(kfid,'(25X,A11,5X,F20.15)')'E(CCSD):',ECC
write(kfid,'(25X,A11,5X,F20.15)')'E(HF+ECCSD):',Ecc+Eelec
!!!!!! CCSD(T)
if(mcc==2)then
write(*,*)'*** Start CCSD(T) procedure ***'
Eccsdt=0d0
icount=0
idone=0
do ii=1,nspinocc
nall10=nspinocc/10
icount=icount+1
if(icount>=nall10)then
idone=idone+icount
write(*,*)'(T)',100*real(idone)/nspinocc,'% done'
icount=0
end if
iispa=ceiling(ii/2d0)
do ij=1,nspinocc
ijspa=ceiling(ij/2d0)
do ik=1,nspinocc
ikspa=ceiling(ik/2d0)
do ia=1,nspinvir
iaspa=ceiling((ia+nspinocc)/2d0)
do ib=1,nspinvir
ibspa=ceiling((ib+nspinocc)/2d0)
do ic=1,nspinvir
icspa=ceiling((ic+nspinocc)/2d0)
dijkabc=Eorb(iispa)+Eorb(ijspa)+Eorb(ikspa)&
-Eorb(iaspa)-Eorb(ibspa)-Eorb(icspa)
! write(*,*)dijkabc
! stop ' here'
!!! the "disconnected" triples
DT31=ERISPIN(ij,ib+nspinocc,ik,ic+nspinocc)*tianew(ii,ia)&
-tianew(ii,ib)*ERISPIN(ij,ia+nspinocc,ik,ic+nspinocc)&
-tianew(ii,ic)*ERISPIN(ij,ib+nspinocc,ik,ia+nspinocc)&
-(tianew(ij,ia)*ERISPIN(ii,ib+nspinocc,ik,ic+nspinocc)&
-tianew(ij,ib)*ERISPIN(ii,ia+nspinocc,ik,ic+nspinocc)&
-tianew(ij,ic)*ERISPIN(ii,ib+nspinocc,ik,ia+nspinocc))&
-(tianew(ik,ia)*ERISPIN(ij,ib+nspinocc,ii,ic+nspinocc)&
-tianew(ik,ib)*ERISPIN(ij,ia+nspinocc,ii,ic+nspinocc)&
-tianew(ik,ic)*ERISPIN(ij,ib+nspinocc,ii,ia+nspinocc))
!!! the "connected" triples
temp11=0d0
temp12=0d0
do ie=1,nspinvir
temp11=temp11+tijabnew(ij,ik,ia,ie)*ERISPIN(ie+nspinocc,ib+nspinocc,ii,ic+nspinocc)&
-tijabnew(ij,ik,ib,ie)*ERISPIN(ie+nspinocc,ia+nspinocc,ii,ic+nspinocc)&
-tijabnew(ij,ik,ic,ie)*ERISPIN(ie+nspinocc,ib+nspinocc,ii,ia+nspinocc)&
-(tijabnew(ii,ik,ia,ie)*ERISPIN(ie+nspinocc,ib+nspinocc,ij,ic+nspinocc)&
-tijabnew(ii,ik,ib,ie)*ERISPIN(ie+nspinocc,ia+nspinocc,ij,ic+nspinocc)&
-tijabnew(ii,ik,ic,ie)*ERISPIN(ie+nspinocc,ib+nspinocc,ij,ia+nspinocc))&
-(tijabnew(ij,ii,ia,ie)*ERISPIN(ie+nspinocc,ib+nspinocc,ik,ic+nspinocc)&
-tijabnew(ij,ii,ib,ie)*ERISPIN(ie+nspinocc,ia+nspinocc,ik,ic+nspinocc)&
-tijabnew(ij,ii,ic,ie)*ERISPIN(ie+nspinocc,ib+nspinocc,ik,ia+nspinocc))
end do
do im=1,nspinocc
temp12=temp12+tijabnew(ii,im,ib,ic)*ERISPIN(im,ij,ia+nspinocc,ik)&
-tijabnew(ii,im,ia,ic)*ERISPIN(im,ij,ib+nspinocc,ik)&
-tijabnew(ii,im,ib,ia)*ERISPIN(im,ij,ic+nspinocc,ik)&
-(tijabnew(ij,im,ib,ic)*ERISPIN(im,ii,ia+nspinocc,ik)&
-tijabnew(ij,im,ia,ic)*ERISPIN(im,ii,ib+nspinocc,ik)&
-tijabnew(ij,im,ib,ia)*ERISPIN(im,ii,ic+nspinocc,ik))&
-(tijabnew(ik,im,ib,ic)*ERISPIN(im,ij,ia+nspinocc,ii)&
-tijabnew(ik,im,ia,ic)*ERISPIN(im,ij,ib+nspinocc,ii)&
-tijabnew(ik,im,ib,ia)*ERISPIN(im,ij,ic+nspinocc,ii))
end do
DT32=temp11-temp12
T32=DT32/dijkabc
Eccsdt=Eccsdt+T32*(DT32+DT31)
end do !! ic
end do !! ib
end do !! ia
end do !! ik
end do !! ij
end do !! ii
Eccsdt=Eccsdt/36d0
!!!!
write(kfid,*)'------------------------------------&
-----------------------------------------&
---------------------'
write(kfid,'(25X,A30)')'***** CCSD(T) Summary *****'
write(kfid,*) 'CCSD Final results (a.u.)'
write(kfid,'(25X,A11,5X,F20.15)')'E(HF_tol):',Eelec
write(kfid,'(25X,A11,5X,F20.15)')'E(CCSD):',ECC
write(kfid,'(25X,A11,5X,F20.15)')'E(HF+ECCSD):',Ecc+Eelec
write(kfid,'(25X,A11,5X,F20.15)')'E(CCSD(T)):',Eccsdt
write(kfid,'(25X,A11,5X,F20.15)')'E(HF+ECC):',Ecc+Eelec+Eccsdt
Ecc=Ecc+Eccsdt
end if
!!!!
deallocate(tia,tijab,tianew,tijabnew,Dia,Dijab,Fvv,Foo,Fov,Woooo,Wvvvv,&
Wovvo,tauijab1,tauijab2)
if(mdiiscc==1)then
deallocate(errmat1,T1diis,errmat2,T2diis )
end if
!!!!
end subroutine CCSDT
!!!=================================================================================!!!