program test_extra_basis implicit none integer :: i, j, k, l double precision :: ao_two_e_integral_mixed_direct print*,'System B nuclei information' do i = 1, extra_nucl_num print*,'charge',extra_nucl_charge(i) print*,'position' print*,extra_nucl_coord_transp(1:3,i) enddo print*,'System A nuclei information' do i = 1, nucl_num print*,'charge',nucl_charge(i) print*,'position' print*,nucl_coord_transp(1:3,i) enddo print*,'vne from B on the basis functions of A' do i = 1, ao_num do j = 1, ao_num print*,j,i,pot_vne_extra_basis(j,i) enddo enddo print*,'vne from A on the basis functions of B' do i = 1, ao_extra_num do j = 1, ao_extra_num print*,j,i,pot_vne_A_extra_basis(j,i) enddo enddo print*,'Density matrix from system A' do i = 1, ao_num do j = 1, ao_num print*,j,i,one_e_dm_ao(j,i) enddo enddo print*,'Density matrix from system B' output=trim(ezfio_filename)//'.one_e_dm_b' i_unit_output = getUnitAndOpen(output,'w') do i = 1, ao_extra_num do j = 1, ao_extra_num write(i_unit_output,'(2(I3,X),F16.10)')j,i,ao_extra_one_e_dm(j,i,1) enddo enddo print*,'Two electron integrals between A and B' character*(128) :: output integer :: i_unit_output,getUnitAndOpen output=trim(ezfio_filename)//'.two_e_ints' i_unit_output = getUnitAndOpen(output,'w') do i = 1, ao_num do j = 1, ao_num do k = 1, ao_extra_num do l = 1, ao_extra_num write(i_unit_output,'(4(I3,X),F16.10)')i,j,k,l,ao_two_e_integral_mixed_direct(i, j, k, l) enddo enddo enddo enddo end