program tc_bi_ortho BEGIN_DOC ! TODO END_DOC implicit none my_grid_becke = .True. my_n_pt_r_grid = 30 my_n_pt_a_grid = 50 touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid call KMat_tilde_dump() end ! --- subroutine KMat_tilde_dump() implicit none integer :: i, j, k, l PROVIDE mo_bi_ortho_tc_two_e_chemist print *, ' Kmat_tilde in chem notation' open(33, file='Kmat_tilde.dat', action='write') do l = 1, mo_num do k = 1, mo_num do j = 1, mo_num do i = 1, mo_num write(33, '(4(I4, 2X), 4X, E15.7)') i, j, k, l, mo_bi_ortho_tc_two_e_chemist(i,j,k,l) ! TCHint convention !write(33, '(4(I4, 2X), 4X, E15.7)') i, j, k, l, mo_bi_ortho_tc_two_e_chemist(j,i,l,k) enddo enddo enddo enddo close(33) return end subroutine KMat_tilde_dump ! ---