diff --git a/src/tc_scf/test_rotate_2.irp.f b/src/tc_scf/test_rotate_2.irp.f index 5246d824..b8458925 100644 --- a/src/tc_scf/test_rotate_2.irp.f +++ b/src/tc_scf/test_rotate_2.irp.f @@ -14,6 +14,8 @@ subroutine routine allocate(mo_l_coef_good(ao_num, mo_num), mo_r_coef_good(ao_num,mo_num)) double precision, allocatable :: mo_r_coef_new(:,:) double precision :: norm + mo_r_coef_good = mo_r_coef + mo_l_coef_good = mo_l_coef allocate(mo_r_coef_new(ao_num, mo_num)) mo_r_coef_new = mo_r_coef do i = 1, mo_num @@ -114,21 +116,31 @@ subroutine routine enddo allocate(stmp(mo_num, mo_num)) - call build_s_matrix(ao_num,n_degen,mo_l_coef_good,mo_r_coef_good,ao_overlap,stmp) + print*,'l coef' + do i = 1, mo_num + write(*,'(100(F8.4,X))')mo_l_coef_good(:,i) + enddo + print*,'r coef' + do i = 1, mo_num + write(*,'(100(F8.4,X))')mo_r_coef_good(:,i) + enddo + call build_s_matrix(ao_num,mo_num,mo_l_coef_good,mo_r_coef_good,ao_overlap,stmp) print*,'LEFT/RIGHT OVERLAP ' do j = 1, mo_num write(*,'(100(F16.10,X))')stmp(:,j) enddo - call build_s_matrix(ao_num,n_degen,mo_l_coef_good,mo_l_coef_good,ao_overlap,stmp) + call build_s_matrix(ao_num,mo_num,mo_l_coef_good,mo_l_coef_good,ao_overlap,stmp) print*,'LEFT/LEFT OVERLAP ' do j = 1, mo_num write(*,'(100(F16.10,X))')stmp(:,j) enddo - call build_s_matrix(ao_num,n_degen,mo_r_coef_good,mo_r_coef_good,ao_overlap,stmp) + call build_s_matrix(ao_num,mo_num,mo_r_coef_good,mo_r_coef_good,ao_overlap,stmp) print*,'RIGHT/RIGHT OVERLAP ' do j = 1, mo_num write(*,'(100(F16.10,X))')stmp(:,j) enddo + call ezfio_set_bi_ortho_mos_mo_l_coef(mo_l_coef_good) + call ezfio_set_bi_ortho_mos_mo_r_coef(mo_r_coef_good) end subroutine build_s_matrix(m,n,C1,C2,overlap,smat)