mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-08 07:03:57 +01:00
43 lines
1.2 KiB
Fortran
43 lines
1.2 KiB
Fortran
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BEGIN_PROVIDER [double precision, ao_ortho_canonical_coef, (ao_num_align,ao_num)]
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implicit none
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BEGIN_DOC
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! matrix of the coefficients of the mos generated by the
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! orthonormalization by the S^{-1/2} canonical transformation of the aos
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! ao_ortho_canonical_coef(i,j) = coefficient of the ith ao on the jth ao_ortho_canonical orbital
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END_DOC
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integer :: i,j,k,l
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tmp_matrix(:,:) = 0.d0
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do j=1, ao_num
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tmp_matrix(j,j) = 1.d0
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enddo
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call ortho_canonical(ao_overlap,ao_num_align,ao_num,ao_ortho_canonical_coef,ao_num_align,mo_tot_num)
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SOFT_TOUCH mo_tot_num
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END_PROVIDER
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BEGIN_PROVIDER [double precision, ao_ortho_canonical_overlap, (ao_num_align,ao_num)]
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implicit none
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BEGIN_DOC
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! overlap matrix of the ao_ortho_canonical
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! supposed to be the Identity
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END_DOC
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integer :: i,j,k,l
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double precision :: c
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do j=1, ao_num
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do i=1, ao_num
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ao_ortho_canonical_overlap(i,j) = 0.d0
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enddo
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enddo
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do k=1, ao_num
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do j=1, ao_num
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c = 0.d0
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do l=1, ao_num
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c += ao_ortho_canonical_coef(j,l) * ao_overlap(k,l)
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enddo
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do i=1, ao_num
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ao_ortho_canonical_overlap(i,j) += ao_ortho_canonical_coef(i,k) * c
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enddo
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enddo
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enddo
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END_PROVIDER
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