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added lin_dep_cutoff in complex calls

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This commit is contained in:
Kevin Gasperich 2020-06-23 11:11:36 -05:00
parent 83ecf1ee2e
commit 1b298d083d
4 changed files with 7 additions and 7 deletions
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4
src/ao_one_e_ints/ao_ortho_cano_cplx.irp.f
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@ -68,7 +68,7 @@ END_PROVIDER
ao_ortho_canonical_num_complex = ao_num ao_ortho_canonical_num_complex = ao_num
call ortho_canonical_complex(ao_overlap,size(ao_overlap,1), & 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_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 else
@ -83,7 +83,7 @@ END_PROVIDER
ao_ortho_canonical_num_complex = ao_cart_to_sphe_num 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), & 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), & 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), & ao_cart_to_sphe_coef_complex, size(ao_cart_to_sphe_coef_complex,1), &

4
src/ao_one_e_ints/ao_ortho_cano_kpts.irp.f
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@ -135,7 +135,7 @@ END_PROVIDER
do k=1,kpt_num do k=1,kpt_num
call ortho_canonical_complex(ao_overlap_kpts(:,:,k),size(ao_overlap_kpts,1), & 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_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 enddo
@ -152,7 +152,7 @@ END_PROVIDER
ao_ortho_canonical_num_per_kpt(k) = ao_cart_to_sphe_num_per_kpt 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), & 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), & 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), & ao_cart_to_sphe_coef_kpts, size(ao_cart_to_sphe_coef_kpts,1), &

2
src/ao_one_e_ints/ao_overlap.irp.f
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@ -218,7 +218,7 @@ BEGIN_PROVIDER [ complex*16, S_inv_kpts,(ao_num_per_kpt,ao_num_per_kpt,kpt_num)
integer :: k integer :: k
do k=1,kpt_num do k=1,kpt_num
call get_pseudo_inverse_complex(ao_overlap_kpts(1,1,k), & 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 enddo
END_PROVIDER END_PROVIDER

4
src/mo_guess/mo_ortho_lowdin_cplx.irp.f
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@ -12,7 +12,7 @@ BEGIN_PROVIDER [complex*16, ao_ortho_lowdin_coef_complex, (ao_num,ao_num)]
do j=1, ao_num do j=1, ao_num
tmp_matrix(j,j) = (1.d0,0.d0) tmp_matrix(j,j) = (1.d0,0.d0)
enddo 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 i=1, ao_num
do j=1, ao_num do j=1, ao_num
ao_ortho_lowdin_coef_complex(j,i) = tmp_matrix(i,j) 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 do j=1, ao_num
tmp_matrix(j,j) = (1.d0,0.d0) tmp_matrix(j,j) = (1.d0,0.d0)
enddo 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 i=1, ao_num_per_kpt
do j=1, ao_num_per_kpt do j=1, ao_num_per_kpt
ao_ortho_lowdin_coef_kpts(j,i,k) = tmp_matrix(i,j) ao_ortho_lowdin_coef_kpts(j,i,k) = tmp_matrix(i,j)