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https://github.com/LCPQ/quantum_package
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87 lines
1.5 KiB
Fortran
87 lines
1.5 KiB
Fortran
subroutine cholesky_mo(n,m,P,LDP,C,LDC,tol_in,rank)
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implicit none
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BEGIN_DOC
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! Cholesky decomposition of AO Density matrix
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!
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! n : Number of AOs
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! m : Number of MOs
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!
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! P(LDP,n) : Density matrix in AO basis
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!
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! C(LDC,m) : MOs
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!
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! tol_in : tolerance
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!
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! rank : Nomber of local MOs (output)
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!
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END_DOC
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integer, intent(in) :: n,m, LDC, LDP
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double precision, intent(in) :: P(LDP,n)
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double precision, intent(out) :: C(LDC,m)
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double precision, intent(in) :: tol_in
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integer, intent(out) :: rank
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integer :: info
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integer :: i,k
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integer :: ipiv(n)
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double precision:: tol
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double precision, allocatable :: W(:,:), work(:)
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allocate(W(LDC,n),work(2*n))
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tol=tol_in
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info = 0
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do i=1,n
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do k=1,i
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W(i,k) = P(i,k)
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enddo
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do k=i+1,n
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W(i,k) = 0.
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enddo
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enddo
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call DPSTRF('L', n, W, LDC, ipiv, rank, tol, work, info )
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do i=1,n
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do k=1,min(m,rank)
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C(ipiv(i),k) = W(i,k)
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enddo
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enddo
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deallocate(W,work)
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end
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subroutine svd_mo(n,m,P,LDP,C,LDC)
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implicit none
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BEGIN_DOC
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! Singular value decomposition of the AO Density matrix
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!
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! n : Number of AOs
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! m : Number of MOs
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!
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! P(LDP,n) : Density matrix in AO basis
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!
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! C(LDC,m) : MOs
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!
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! tol_in : tolerance
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!
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! rank : Nomber of local MOs (output)
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!
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END_DOC
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integer, intent(in) :: n,m, LDC, LDP
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double precision, intent(in) :: P(LDP,n)
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double precision, intent(out) :: C(LDC,m)
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integer :: info
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integer :: i,k
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integer :: ipiv(n)
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double precision:: tol
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double precision, allocatable :: W(:,:), work(:)
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allocate(W(LDC,n),work(2*n))
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call svd(P,LDP,C,LDC,W,size(W,1),m,n)
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deallocate(W,work)
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end
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