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working on pCCD

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This commit is contained in:
Pierre-Francois Loos 2024-08-29 19:21:25 +02:00
parent 1de213dc89
commit 9910e6e889
1 changed files with 71 additions and 8 deletions
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77
src/CC/pCCD.f90
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@ -57,10 +57,13 @@ subroutine pCCD(dotest,maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,Hc,ERI,ENuc,ERHF,
double precision :: E1,E2
double precision,allocatable :: h(:,:)
double precision,allocatable :: c(:,:)
double precision,allocatable :: grad(:)
double precision,allocatable :: tmp(:,:,:,:)
double precision,allocatable :: hess(:,:)
double precision,allocatable :: eig(:)
double precision,allocatable :: hessInv(:,:)
double precision,allocatable :: kappa(:,:)
double precision,allocatable :: ekappa(:,:)
integer :: O,V,N
integer :: n_diis
@ -126,6 +129,13 @@ subroutine pCCD(dotest,maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,Hc,ERI,ENuc,ERHF,
allocate(err_diis(O*V,max_diis),t2_diis(O*V,max_diis))
!------------------------------------------------------------------------
! Start orbital optimization
!------------------------------------------------------------------------
allocate(c(N,N))
c(:,:) = cHF(:,:)
!------------------------------------------------------------------------
! Compute t ampltiudes
!------------------------------------------------------------------------
@ -540,6 +550,13 @@ subroutine pCCD(dotest,maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,Hc,ERI,ENuc,ERHF,
write(*,*) 'Orbital gradient at the pCCD level:'
call matout(N,N,grad)
write(*,*)
! Convergence
Conv = maxval(abs(grad))
write(*,*) ' Convergence of orbtial gradient = ',Conv
write(*,*)
! Compute Hessian
@ -550,7 +567,6 @@ subroutine pCCD(dotest,maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,Hc,ERI,ENuc,ERHF,
do p=1,N
do q=1,N
rs = 0
do r=1,N
do s=1,N
@ -614,7 +630,8 @@ subroutine pCCD(dotest,maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,Hc,ERI,ENuc,ERHF,
rs = rs + 1
hess(pq,rs) = tmp(p,q,r,s) - tmp(q,p,r,s) - tmp(p,q,s,r) + tmp(q,p,s,r)
hess(pq,rs) = tmp(p,r,q,s) - tmp(r,p,q,s) - tmp(p,r,s,q) + tmp(r,p,s,q)
! hess(pq,rs) = tmp(p,q,r,s) - tmp(q,p,r,s) - tmp(p,q,s,r) + tmp(q,p,s,r)
end do
end do
@ -624,13 +641,59 @@ subroutine pCCD(dotest,maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,Hc,ERI,ENuc,ERHF,
call matout(N**2,N**2,hess)
deallocate(tmp)
! allocate(eig(N**2))
allocate(eig(N**2))
! call diagonalize_matrix(N**2,hess,eig)
call diagonalize_matrix(N**2,hess,eig)
! call vecout(N**2,eig)
call vecout(N**2,eig)
allocate(hessInv(N**2,N**2))
call inverse_matrix(N**2,hess,hessInv)
allocate(kappa(N,N),ekappa(N,N))
kappa(:,:) = 0d0
pq = 0
do p=1,N
do q=1,N
pq = pq + 1
rs = 0
do r=1,N
do s=1,N
rs = rs + 1
kappa(p,q) = kappa(p,q) + hessInv(pq,rs)*grad(rs)
end do
end do
end do
end do
write(*,*) 'kappa'
call matout(N,N,kappa)
write(*,*)
call matrix_exponential(N,kappa,ekappa)
write(*,*) 'e^kappa'
call matout(N,N,ekappa)
write(*,*)
write(*,*) 'Old orbitals'
call matout(N,N,c)
write(*,*)
c = matmul(c,ekappa)
write(*,*) 'Rotated orbitals'
call matout(N,N,c)
write(*,*)
! Testing zone