program extra_basis_int implicit none BEGIN_DOC ! TODO : Put the documentation of the program here END_DOC ! call test_overlap ! call routine_test_pot_ne call routine_test_pot_ne_mixed end subroutine test_overlap implicit none integer :: i,j do i = 1, ao_extra_num do j = 1, ao_extra_num write(33,*)ao_extra_overlap(j,i) enddo enddo end subroutine test_overlap_mixed implicit none integer :: i,j double precision, allocatable :: ao_mixed_overlap(:,:) allocate(ao_mixed_overlap(ao_extra_num,ao_num)) call get_ao_mixed_overlap(extra_nucl_coord,ao_mixed_overlap) do i = 1, ao_extra_num do j = 1, ao_num write(33,*)dabs(ao_extra_overlap_mixed(j,i)-ao_mixed_overlap(i,j)) write(*,*)ao_extra_overlap_mixed(j,i),ao_mixed_overlap(i,j),dabs(ao_extra_overlap_mixed(j,i)-ao_mixed_overlap(i,j)) enddo enddo end subroutine routine_test_pot_ne implicit none integer :: i,j double precision :: integral, C_center(3), mu_in double precision :: NAI_pol_mult_erf_ao_extra C_center(1) = 0.1d0 C_center(2) = -0.3d0 C_center(3) = 0.8d0 mu_in = 1.d10 do i = 1, ao_extra_num do j = 1, ao_extra_num integral = NAI_pol_mult_erf_ao_extra(i, j, mu_in, C_center) write(33,*)j,i,integral enddo enddo end subroutine routine_test_pot_ne_mixed implicit none integer :: i,j double precision :: integral, C_center(3), mu_in double precision :: NAI_pol_mult_erf_ao_extra_mixed C_center(1) = 0.1d0 C_center(2) = -0.3d0 C_center(3) = 0.8d0 mu_in = 1.d10 do j = 1, ao_num do i = 1, ao_extra_num integral = NAI_pol_mult_erf_ao_extra_mixed(i, j, mu_in, C_center) write(33,*)integral enddo enddo end