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https://github.com/LCPQ/quantum_package
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81 lines
1.7 KiB
Fortran
81 lines
1.7 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 to
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! generate MOs
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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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!DEC$ ATTRIBUTES ALIGN: 32 :: W
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!DEC$ ATTRIBUTES ALIGN: 32 :: work
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!DEC$ ATTRIBUTES ALIGN: 32 :: ipiv
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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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BEGIN_PROVIDER [ double precision, mo_density_matrix, (mo_tot_num_align, mo_tot_num) ]
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implicit none
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BEGIN_DOC
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! Density matrix in MO basis
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END_DOC
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integer :: i,j,k
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mo_density_matrix = 0.d0
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do k=1,mo_tot_num
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if (mo_occ(k) == 0.d0) then
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cycle
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endif
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do j=1,ao_num
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do i=1,ao_num
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mo_density_matrix(i,j) = mo_density_matrix(i,j) + &
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mo_occ(k) * mo_coef(i,k) * mo_coef(j,k)
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enddo
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, mo_density_matrix_virtual, (mo_tot_num_align, mo_tot_num) ]
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implicit none
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BEGIN_DOC
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! Density matrix in MO basis (virtual MOs)
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END_DOC
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integer :: i,j,k
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mo_density_matrix_virtual = 0.d0
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do k=1,mo_tot_num
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do j=1,ao_num
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do i=1,ao_num
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mo_density_matrix_virtual(i,j) = mo_density_matrix_virtual(i,j) + &
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(2.d0-mo_occ(k)) * mo_coef(i,k) * mo_coef(j,k)
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enddo
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enddo
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enddo
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END_PROVIDER
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