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https://github.com/QuantumPackage/qp2.git
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50 lines
1.4 KiB
Fortran
50 lines
1.4 KiB
Fortran
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BEGIN_PROVIDER [double precision, ao_ortho_lowdin_coef, (ao_num,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_lowdin_coef(i,j) = coefficient of the ith ao on the jth ao_ortho_lowdin orbital
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END_DOC
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integer :: i,j,k,l
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double precision :: accu
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double precision, allocatable :: tmp_matrix(:,:)
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allocate (tmp_matrix(ao_num,ao_num))
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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_lowdin(ao_overlap,ao_num,ao_num,tmp_matrix,ao_num,ao_num)
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do i=1, ao_num
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do j=1, ao_num
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ao_ortho_lowdin_coef(j,i) = tmp_matrix(i,j)
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enddo
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enddo
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deallocate(tmp_matrix)
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END_PROVIDER
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BEGIN_PROVIDER [double precision, ao_ortho_lowdin_overlap, (ao_num,ao_num)]
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implicit none
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BEGIN_DOC
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! overlap matrix of the ao_ortho_lowdin
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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_lowdin_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_lowdin_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_lowdin_overlap(i,j) += ao_ortho_lowdin_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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