qp2/src/mo_two_e_ints/cholesky.irp.f

BEGIN_PROVIDER [ double precision, cholesky_mo, (mo_num, mo_num, cholesky_ao_num) ]
 implicit none
 BEGIN_DOC
 ! Cholesky vectors in MO basis
 END_DOC

 integer :: k

 call set_multiple_levels_omp(.False.)
 !$OMP PARALLEL DO PRIVATE(k)
 do k=1,cholesky_ao_num
  call ao_to_mo(cholesky_ao(1,1,k),ao_num,cholesky_mo(1,1,k),mo_num)
 enddo
 !$OMP END PARALLEL DO

END_PROVIDER
4idx transformation with cholesky 2023-05-04 15:50:40 +02:00			`BEGIN_PROVIDER [ double precision, cholesky_mo, (mo_num, mo_num, cholesky_ao_num) ]`
			`implicit none`
			`BEGIN_DOC`
			`! Cholesky vectors in MO basis`
			`END_DOC`

			`integer :: k`

Improved cholesky 2023-05-26 11:48:08 +02:00			`call set_multiple_levels_omp(.False.)`
4idx transformation with cholesky 2023-05-04 15:50:40 +02:00			`!$OMP PARALLEL DO PRIVATE(k)`
			`do k=1,cholesky_ao_num`
			`call ao_to_mo(cholesky_ao(1,1,k),ao_num,cholesky_mo(1,1,k),mo_num)`
			`enddo`
			`!$OMP END PARALLEL DO`

			`END_PROVIDER`