program debug implicit none PROVIDE ao_prim_num_max integer :: i,j integer :: k print *, '' !print *, 'Occupation numbers' !do k=1,mo_num ! print *, k, mo_occ(k) !enddo read(*,*) i,j print *, '' do k=1,nucl_num print *, nucl_coord(k,:) enddo print *, '' print *, 'AO ', i print *, 'prim num:', ao_prim_num(i) print *, 'powers :', ao_power(i,:) print *, 'center :', ao_nucl(i) print *, 'expo / coef' do k=1,ao_prim_num(i) print *, ao_expo(k,i), ao_coef(k,i) enddo print *, '' print *, 'AO ', j print *, 'prim num:', ao_prim_num(j) print *, 'powers :', ao_power(j,:) print *, 'center :', ao_nucl(j) print *, 'expo / coef' do k=1,ao_prim_num(j) print *, ao_expo(k,j), ao_coef(k,j) enddo double precision :: ao_overlap, ao_overlap_numeric print *, '' print *, 'Overlap integral :', ao_overlap(i,j) print *, 'Overlap integral N :', ao_overlap_numeric(i,j) double precision :: ao_eplf_integral, ao_eplf_integral_numeric print *, '' print *, 'EPLF gamma : ', eplf_gamma print *, 'EPLF integral :', ao_eplf_integral(i,j,eplf_gamma,point) print *, 'EPLF integral N :', ao_eplf_integral_numeric(i,j,eplf_gamma,point) print *, '' print *, 'EPLF grid Npoints :', grid_x_num, grid_y_num, grid_z_num print *, 'EPLF grid step :', grid_step(:) print *, 'EPLF grid origin :', grid_origin(:) end