diff --git a/src/ao_one_e_ints/ao_ortho_cano_cplx.irp.f b/src/ao_one_e_ints/ao_ortho_cano_cplx.irp.f index 87a30d2d..1245ae6e 100644 --- a/src/ao_one_e_ints/ao_ortho_cano_cplx.irp.f +++ b/src/ao_one_e_ints/ao_ortho_cano_cplx.irp.f @@ -68,7 +68,7 @@ END_PROVIDER ao_ortho_canonical_num_complex = ao_num call ortho_canonical_complex(ao_overlap,size(ao_overlap,1), & ao_num,ao_ortho_canonical_coef_complex,size(ao_ortho_canonical_coef_complex,1), & - ao_ortho_canonical_num_complex) + ao_ortho_canonical_num_complex,lin_dep_cutoff) else @@ -83,7 +83,7 @@ END_PROVIDER ao_ortho_canonical_num_complex = ao_cart_to_sphe_num call ortho_canonical_complex(ao_cart_to_sphe_overlap_complex, size(ao_cart_to_sphe_overlap_complex,1), & - ao_cart_to_sphe_num, S, size(S,1), ao_ortho_canonical_num_complex) + ao_cart_to_sphe_num, S, size(S,1), ao_ortho_canonical_num_complex,lin_dep_cutoff) call zgemm('N','N', ao_num, ao_ortho_canonical_num_complex, ao_cart_to_sphe_num, (1.d0,0.d0), & ao_cart_to_sphe_coef_complex, size(ao_cart_to_sphe_coef_complex,1), & diff --git a/src/ao_one_e_ints/ao_ortho_cano_kpts.irp.f b/src/ao_one_e_ints/ao_ortho_cano_kpts.irp.f index 01a02f02..acfae4f8 100644 --- a/src/ao_one_e_ints/ao_ortho_cano_kpts.irp.f +++ b/src/ao_one_e_ints/ao_ortho_cano_kpts.irp.f @@ -135,7 +135,7 @@ END_PROVIDER do k=1,kpt_num call ortho_canonical_complex(ao_overlap_kpts(:,:,k),size(ao_overlap_kpts,1), & ao_num_per_kpt,ao_ortho_canonical_coef_kpts(:,:,k),size(ao_ortho_canonical_coef_kpts,1), & - ao_ortho_canonical_num_per_kpt(k)) + ao_ortho_canonical_num_per_kpt(k),lin_dep_cutoff) enddo @@ -152,7 +152,7 @@ END_PROVIDER ao_ortho_canonical_num_per_kpt(k) = ao_cart_to_sphe_num_per_kpt call ortho_canonical_complex(ao_cart_to_sphe_overlap_kpts, size(ao_cart_to_sphe_overlap_kpts,1), & - ao_cart_to_sphe_num_per_kpt, S, size(S,1), ao_ortho_canonical_num_per_kpt(k)) + ao_cart_to_sphe_num_per_kpt, S, size(S,1), ao_ortho_canonical_num_per_kpt(k),lin_dep_cutoff) call zgemm('N','N', ao_num_per_kpt, ao_ortho_canonical_num_per_kpt(k), ao_cart_to_sphe_num_per_kpt, (1.d0,0.d0), & ao_cart_to_sphe_coef_kpts, size(ao_cart_to_sphe_coef_kpts,1), & diff --git a/src/ao_one_e_ints/ao_overlap.irp.f b/src/ao_one_e_ints/ao_overlap.irp.f index d7ddf440..b6191b86 100644 --- a/src/ao_one_e_ints/ao_overlap.irp.f +++ b/src/ao_one_e_ints/ao_overlap.irp.f @@ -218,7 +218,7 @@ BEGIN_PROVIDER [ complex*16, S_inv_kpts,(ao_num_per_kpt,ao_num_per_kpt,kpt_num) integer :: k do k=1,kpt_num call get_pseudo_inverse_complex(ao_overlap_kpts(1,1,k), & - size(ao_overlap_kpts,1),ao_num_per_kpt,ao_num_per_kpt,S_inv_kpts(1,1,k),size(S_inv_kpts,1)) + size(ao_overlap_kpts,1),ao_num_per_kpt,ao_num_per_kpt,S_inv_kpts(1,1,k),size(S_inv_kpts,1),lin_dep_cutoff) enddo END_PROVIDER diff --git a/src/mo_guess/mo_ortho_lowdin_cplx.irp.f b/src/mo_guess/mo_ortho_lowdin_cplx.irp.f index 3a2750cd..b3b64ce4 100644 --- a/src/mo_guess/mo_ortho_lowdin_cplx.irp.f +++ b/src/mo_guess/mo_ortho_lowdin_cplx.irp.f @@ -12,7 +12,7 @@ BEGIN_PROVIDER [complex*16, ao_ortho_lowdin_coef_complex, (ao_num,ao_num)] do j=1, ao_num tmp_matrix(j,j) = (1.d0,0.d0) enddo - call ortho_lowdin_complex(ao_overlap_complex,ao_num,ao_num,tmp_matrix,ao_num,ao_num) + call ortho_lowdin_complex(ao_overlap_complex,ao_num,ao_num,tmp_matrix,ao_num,ao_num,lin_dep_cutoff) do i=1, ao_num do j=1, ao_num ao_ortho_lowdin_coef_complex(j,i) = tmp_matrix(i,j) @@ -68,7 +68,7 @@ BEGIN_PROVIDER [complex*16, ao_ortho_lowdin_coef_kpts, (ao_num_per_kpt,ao_num_pe do j=1, ao_num tmp_matrix(j,j) = (1.d0,0.d0) enddo - call ortho_lowdin_complex(ao_overlap_kpts(:,:,k),ao_num_per_kpt,ao_num_per_kpt,tmp_matrix,ao_num_per_kpt,ao_num_per_kpt) + call ortho_lowdin_complex(ao_overlap_kpts(:,:,k),ao_num_per_kpt,ao_num_per_kpt,tmp_matrix,ao_num_per_kpt,ao_num_per_kpt,lin_dep_cutoff) do i=1, ao_num_per_kpt do j=1, ao_num_per_kpt ao_ortho_lowdin_coef_kpts(j,i,k) = tmp_matrix(i,j)