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Added Cholesky MO routine

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Anthony Scemama 2014-06-12 16:20:07 +02:00
parent 5818f4f255
commit ba3caadcc2
1 changed files with 39 additions and 0 deletions
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39
src/MOs/cholesky_mo.irp.f Normal file
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subroutine cholesky_mo(n,m,P,C,LDC,tol_in,rank)
implicit none
integer, intent(in) :: n,m, LDC
double precision, intent(in) :: P(LDC,n)
double precision, intent(out) :: C(LDC,m)
double precision, intent(in) :: tol_in
integer, intent(out) :: rank
integer :: info
integer :: i,k
integer :: ipiv(n)
double precision:: tol
double precision, allocatable :: W(:,:), work(:)
!DEC$ ATTRIBUTES ALIGN: 32 :: W
!DEC$ ATTRIBUTES ALIGN: 32 :: work
!DEC$ ATTRIBUTES ALIGN: 32 :: ipiv
allocate(W(LDC,n),work(2*n))
tol=tol_in
info = 0
do i=1,n
do k=1,i
W(i,k) = P(i,k)
enddo
do k=i+1,n
W(i,k) = 0.
enddo
enddo
call DPSTRF('L', n, W, LDC, ipiv, rank, tol, work, info )
do i=1,n
do k=1,min(m,rank)
C(ipiv(i),k) = W(i,k)
enddo
enddo
deallocate(W,work)
end