2014-06-25 14:58:58 +02:00
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program cis
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implicit none
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integer :: i
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call super_CI
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end
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subroutine super_CI
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implicit none
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double precision :: E, delta_E, delta_D, E_min
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integer :: k
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character :: save_char
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call write_time(output_hartree_fock)
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2016-02-19 00:20:28 +01:00
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write(output_hartree_fock,'(A4,X,A16, X, A16, X, A16 )') &
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2014-06-25 14:58:58 +02:00
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'====','================','================','================'
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2016-02-19 00:20:28 +01:00
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write(output_hartree_fock,'(A4,X,A16, X, A16, X, A16 )') &
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2014-06-25 14:58:58 +02:00
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' N ', 'Energy ', 'Energy diff ', 'Save '
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2016-02-19 00:20:28 +01:00
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write(output_hartree_fock,'(A4,X,A16, X, A16, X, A16 )') &
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2014-06-25 14:58:58 +02:00
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'====','================','================','================'
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E = HF_energy + 1.d0
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delta_D = 0.d0
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E_min = HF_energy
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FREE psi_det psi_coef
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call clear_mo_map
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N_det = 1
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SOFT_TOUCH N_det
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mo_coef = eigenvectors_fock_matrix_mo
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TOUCH mo_coef
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do k=1,n_it_scf_max
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delta_E = HF_energy - E
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E = HF_energy
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if (E < E_min) then
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call save_mos
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save_char = 'X'
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else
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save_char = ' '
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endif
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2014-07-09 14:52:42 +02:00
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E_min = min(E,E_min)
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2016-02-19 00:20:28 +01:00
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write(output_hartree_fock,'(I4,X,F16.10, X, F16.10, X, A8 )') &
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2014-06-25 14:58:58 +02:00
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k, E, delta_E, save_char
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if ( (delta_E < 0.d0).and.(dabs(delta_E) < thresh_scf) ) then
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exit
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endif
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call H_apply_cis
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call diagonalize_CI
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call set_natural_mos
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FREE psi_det psi_coef
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call clear_mo_map
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N_det = 1
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SOFT_TOUCH N_det
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mo_coef = eigenvectors_fock_matrix_mo
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TOUCH mo_coef
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enddo
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2016-02-19 00:20:28 +01:00
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write(output_hartree_fock,'(A4,X,A16, X, A16, X, A16 )') &
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2014-06-25 14:58:58 +02:00
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'====','================','================','================'
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call write_time(output_hartree_fock)
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end
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