2015-06-17 18:22:08 +02:00
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subroutine huckel_guess
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implicit none
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BEGIN_DOC
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! Build the MOs using the extended Huckel model
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END_DOC
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integer :: i,j
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double precision :: tmp_matrix(ao_num_align,ao_num),accu
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double precision :: c
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character*(64) :: label
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mo_coef = ao_ortho_lowdin_coef
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TOUCH mo_coef
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label = "Guess"
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call mo_as_eigvectors_of_mo_matrix(mo_mono_elec_integral, &
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2015-07-06 14:06:49 +02:00
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size(mo_mono_elec_integral,1), &
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size(mo_mono_elec_integral,2),label)
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2015-06-17 18:22:08 +02:00
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TOUCH mo_coef
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c = 0.5d0 * 1.75d0
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2015-07-06 14:06:49 +02:00
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2015-06-17 18:22:08 +02:00
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do j=1,ao_num
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do i=1,ao_num
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2015-07-06 14:06:49 +02:00
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if (i.ne.j) then
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2015-06-17 18:22:08 +02:00
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Fock_matrix_ao(i,j) = c*ao_overlap(i,j)*(ao_mono_elec_integral(i,i) + &
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2015-07-06 14:06:49 +02:00
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ao_mono_elec_integral(j,j))
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2015-06-17 18:22:08 +02:00
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else
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Fock_matrix_ao(i,j) = Fock_matrix_alpha_ao(i,j)
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endif
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enddo
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enddo
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TOUCH Fock_matrix_ao
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mo_coef = eigenvectors_fock_matrix_mo
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SOFT_TOUCH mo_coef
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call save_mos
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end
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