mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-24 14:12:16 +02:00
81 lines
1.7 KiB
Fortran
81 lines
1.7 KiB
Fortran
subroutine cholesky_mo(n,m,P,LDP,C,LDC,tol_in,rank)
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Cholesky decomposition of AO Density matrix to
|
|
! generate MOs
|
|
END_DOC
|
|
integer, intent(in) :: n,m, LDC, LDP
|
|
double precision, intent(in) :: P(LDP,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
|
|
|
|
BEGIN_PROVIDER [ double precision, mo_density_matrix, (mo_tot_num_align, mo_tot_num) ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Density matrix in MO basis
|
|
END_DOC
|
|
integer :: i,j,k
|
|
mo_density_matrix = 0.d0
|
|
do k=1,mo_tot_num
|
|
if (mo_occ(k) == 0.d0) then
|
|
cycle
|
|
endif
|
|
do j=1,ao_num
|
|
do i=1,ao_num
|
|
mo_density_matrix(i,j) = mo_density_matrix(i,j) + &
|
|
mo_occ(k) * mo_coef(i,k) * mo_coef(j,k)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [ double precision, mo_density_matrix_virtual, (mo_tot_num_align, mo_tot_num) ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Density matrix in MO basis (virtual MOs)
|
|
END_DOC
|
|
integer :: i,j,k
|
|
mo_density_matrix_virtual = 0.d0
|
|
do k=1,mo_tot_num
|
|
do j=1,ao_num
|
|
do i=1,ao_num
|
|
mo_density_matrix_virtual(i,j) = mo_density_matrix_virtual(i,j) + &
|
|
(2.d0-mo_occ(k)) * mo_coef(i,k) * mo_coef(j,k)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
END_PROVIDER
|
|
|