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Anthony Scemama 2024-06-07 16:46:25 +02:00
parent b080a7a5e9
commit ca98a6b529
1 changed files with 21 additions and 21 deletions
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42
src/mo_two_e_ints/cholesky.irp.f
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@ -22,27 +22,27 @@ BEGIN_PROVIDER [ integer, cholesky_mo_num ]
endif endif
END_PROVIDER END_PROVIDER
!BEGIN_PROVIDER [ double precision, cholesky_mo, (mo_num, mo_num, cholesky_mo_num) ] BEGIN_PROVIDER [ double precision, cholesky_mo, (mo_num, mo_num, cholesky_mo_num) ]
! implicit none implicit none
! BEGIN_DOC BEGIN_DOC
! ! Cholesky vectors in MO basis ! Cholesky vectors in MO basis
! END_DOC END_DOC
!
! integer :: k, i, j integer :: k, i, j
!
! call set_multiple_levels_omp(.False.) call set_multiple_levels_omp(.False.)
! !$OMP PARALLEL DO PRIVATE(k) !$OMP PARALLEL DO PRIVATE(k)
! do k=1,cholesky_mo_num do k=1,cholesky_mo_num
! do j=1,mo_num do j=1,mo_num
! do i=1,mo_num do i=1,mo_num
! cholesky_mo(i,j,k) = cholesky_mo_transp(k,i,j) cholesky_mo(i,j,k) = cholesky_mo_transp(k,i,j)
! enddo enddo
! enddo enddo
! enddo enddo
! !$OMP END PARALLEL DO !$OMP END PARALLEL DO
!
!END_PROVIDER END_PROVIDER
!
BEGIN_PROVIDER [ double precision, cholesky_mo_transp, (cholesky_mo_num, mo_num, mo_num) ] BEGIN_PROVIDER [ double precision, cholesky_mo_transp, (cholesky_mo_num, mo_num, mo_num) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC