BEGIN_PROVIDER [ logical, do_mo_cholesky ] implicit none BEGIN_DOC ! If True, use Cholesky vectors for MO integrals END_DOC do_mo_cholesky = do_ao_cholesky do_mo_cholesky = .False. END_PROVIDER BEGIN_PROVIDER [ integer, cholesky_mo_num ] implicit none BEGIN_DOC ! Number of Cholesky vectors in MO basis END_DOC integer, external :: getUnitAndOpen integer :: iunit if (read_mo_cholesky) then iunit = getUnitAndOpen(trim(ezfio_work_dir)//'cholesky_mo_transp', 'R') read(iunit) cholesky_mo_num close(iunit) else cholesky_mo_num = cholesky_ao_num endif END_PROVIDER BEGIN_PROVIDER [ double precision, cholesky_mo, (mo_num, mo_num, cholesky_mo_num) ] implicit none BEGIN_DOC ! Cholesky vectors in MO basis END_DOC integer :: k, i, j call set_multiple_levels_omp(.False.) !$OMP PARALLEL DO PRIVATE(k) do k=1,cholesky_mo_num do j=1,mo_num do i=1,mo_num cholesky_mo(i,j,k) = cholesky_mo_transp(k,i,j) enddo enddo enddo !$OMP END PARALLEL DO END_PROVIDER BEGIN_PROVIDER [ double precision, cholesky_mo_transp, (cholesky_mo_num, mo_num, mo_num) ] implicit none BEGIN_DOC ! Cholesky vectors in MO basis. Warning: it is transposed wrt cholesky_ao: ! ! - cholesky_ao is (ao_num^2 x cholesky_ao_num) ! ! - cholesky_mo_transp is (cholesky_mo_num x mo_num^2) END_DOC double precision, allocatable :: X(:,:,:) double precision :: wall0, wall1 integer, external :: getUnitAndOpen integer :: iunit, ierr, rank if (read_mo_cholesky) then print *, 'Reading Cholesky MO vectors from disk...' iunit = getUnitAndOpen(trim(ezfio_work_dir)//'cholesky_mo_transp', 'R') read(iunit) rank if (cholesky_mo_num /= rank) then stop 'inconsistent rank' endif read(iunit) cholesky_mo_transp close(iunit) else print *, '' print *, 'AO->MO Transformation of Cholesky vectors' print *, '-----------------------------------------' print *, '' call wall_time(wall0) allocate(X(mo_num,cholesky_mo_num,ao_num), stat=ierr) if (ierr /= 0) then print *, irp_here, ': Allocation failed' endif call dgemm('T','N', ao_num*cholesky_mo_num, mo_num, ao_num, 1.d0, & cholesky_ao, ao_num, mo_coef, ao_num, 0.d0, X, ao_num*cholesky_mo_num) call dgemm('T','N', cholesky_mo_num*mo_num, mo_num, ao_num, 1.d0, & X, ao_num, mo_coef, ao_num, 0.d0, cholesky_mo_transp, cholesky_mo_num*mo_num) deallocate(X) call wall_time(wall1) print*,'Time to provide MO cholesky vectors = ',(wall1-wall0)/60.d0, ' min' if (write_mo_cholesky) then print *, 'Writing Cholesky MO vectors to disk...' iunit = getUnitAndOpen(trim(ezfio_work_dir)//'cholesky_mo_transp', 'W') write(iunit) cholesky_mo_num write(iunit) cholesky_mo_transp close(iunit) call ezfio_set_mo_two_e_ints_io_mo_cholesky('Read') endif endif END_PROVIDER