diff --git a/src/MOGuess/mo_ortho_lowdin.irp.f b/src/MOGuess/mo_ortho_lowdin.irp.f index 99063da2..c73bb553 100644 --- a/src/MOGuess/mo_ortho_lowdin.irp.f +++ b/src/MOGuess/mo_ortho_lowdin.irp.f @@ -1,46 +1,50 @@ BEGIN_PROVIDER [double precision, ao_ortho_lowdin_coef, (ao_num_align,ao_num)] - BEGIN_DOC + implicit none + BEGIN_DOC ! matrix of the coefficients of the mos generated by the ! orthonormalization by the S^{-1/2} canonical transformation of the aos ! ao_ortho_lowdin_coef(i,j) = coefficient of the ith ao on the jth ao_ortho_lowdin orbital - END_DOC - implicit none - integer :: i,j,k,l - double precision :: tmp_matrix(ao_num_align,ao_num),accu - do i = 1, ao_num - do j = 1, ao_num - tmp_matrix(i,j) = 0.d0 + END_DOC + integer :: i,j,k,l + double precision :: tmp_matrix(ao_num_align,ao_num),accu + do j=1, ao_num + do i=1, ao_num + tmp_matrix(i,j) = 0.d0 + enddo enddo - enddo - do i = 1, ao_num - tmp_matrix(i,i) = 1.d0 - enddo - call ortho_lowdin(ao_overlap,ao_num_align,ao_num,tmp_matrix,ao_num_align,ao_num) - do i = 1, ao_num - do j = 1, ao_num - ao_ortho_lowdin_coef(j,i) = tmp_matrix(i,j) + do i=1, ao_num + tmp_matrix(i,i) = 1.d0 + enddo + call ortho_lowdin(ao_overlap,ao_num_align,ao_num,tmp_matrix,ao_num_align,ao_num) + do i=1, ao_num + do j=1, ao_num + ao_ortho_lowdin_coef(j,i) = tmp_matrix(i,j) + enddo enddo - enddo END_PROVIDER BEGIN_PROVIDER [double precision, ao_ortho_lowdin_overlap, (ao_num_align,ao_num)] - BEGIN_DOC + implicit none + BEGIN_DOC ! overlap matrix of the ao_ortho_lowdin ! supposed to be the Identity - END_DOC - implicit none - integer :: i,j,k,l - double precision :: accu - do i = 1, ao_num - do j = 1, ao_num - accu = 0.d0 - do k = 1, ao_num - do l = 1, ao_num - accu = accu + ao_ortho_lowdin_coef(i,k) * ao_ortho_lowdin_coef(j,l) * ao_overlap(k,l) + END_DOC + integer :: i,j,k,l + double precision :: c + do j=1, ao_num + do i=1, ao_num + ao_ortho_lowdin_overlap(i,j) = 0.d0 + enddo + enddo + do k=1, ao_num + do j=1, ao_num + c = 0.d0 + do l=1, ao_num + c = ao_ortho_lowdin_coef(j,l) * ao_overlap(k,l) + enddo + do i=1, ao_num + ao_ortho_lowdin_overlap(i,j) += ao_ortho_lowdin_coef(i,k) * c + enddo enddo - enddo - ao_ortho_lowdin_overlap(i,j) = accu enddo - enddo - END_PROVIDER