mirror of
https://github.com/LCPQ/quantum_package
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79 lines
2.3 KiB
Fortran
79 lines
2.3 KiB
Fortran
BEGIN_PROVIDER [ double precision, ao_ortho_canonical_coef, (ao_num_align,ao_num)]
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&BEGIN_PROVIDER [ integer, ao_ortho_canonical_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
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ao_ortho_canonical_coef(:,:) = 0.d0
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if (ao_cartesian) then
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do i=1,ao_num
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ao_ortho_canonical_coef(i,i) = 1.d0
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enddo
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else
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integer, external :: ao_power_index
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integer :: ibegin,j,k
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! Assume order provided by ao_power_index
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i = 1
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do while (i <= ao_num)
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select case ( ao_l(i) )
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case (0)
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ao_ortho_canonical_coef(i,i) = 1.d0
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i += 1
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BEGIN_TEMPLATE
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case ($SHELL)
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if (ao_power(i,1) == $SHELL) then
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do k=1,size(cart_to_sphe_$SHELL,2)
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do j=1,size(cart_to_sphe_$SHELL,1)
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ao_ortho_canonical_coef(i+j-1,i+k-1) = cart_to_sphe_$SHELL(j,k)
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enddo
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enddo
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i += size(cart_to_sphe_$SHELL,1)
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endif
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SUBST [ SHELL ]
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1;;
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2;;
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3;;
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4;;
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5;;
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6;;
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7;;
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8;;
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9;;
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END_TEMPLATE
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case default
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stop 'Error in sphe_to_cart'
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end select
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enddo
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endif
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call ortho_canonical(ao_overlap,ao_num_align,ao_num,ao_ortho_canonical_coef,ao_num_align,ao_ortho_canonical_num)
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END_PROVIDER
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BEGIN_PROVIDER [double precision, ao_ortho_canonical_overlap, (ao_ortho_canonical_num,ao_ortho_canonical_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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! Expected 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_ortho_canonical_num
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do i=1, ao_ortho_canonical_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 j=1, ao_ortho_canonical_num
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do k=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(l,j) * ao_overlap(l,k)
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enddo
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do i=1, ao_ortho_canonical_num
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ao_ortho_canonical_overlap(i,j) += ao_ortho_canonical_coef(k,i) * 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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