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finished complex slater rules
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@ -2781,11 +2781,6 @@ subroutine i_H_j_single_spin_complex(key_i,key_j,Nint,spin,hij)
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end
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end
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subroutine i_H_j_double_spin_complex(key_i,key_j,Nint,hij)
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subroutine i_H_j_double_spin_complex(key_i,key_j,Nint,hij)
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!todo: modify/implement for complex
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if (is_complex) then
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print*,irp_here,' not implemented for complex'
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stop -1
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endif
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use bitmasks
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use bitmasks
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implicit none
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implicit none
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BEGIN_DOC
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BEGIN_DOC
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@ -2794,32 +2789,27 @@ subroutine i_H_j_double_spin_complex(key_i,key_j,Nint,hij)
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END_DOC
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END_DOC
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integer, intent(in) :: Nint
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integer, intent(in) :: Nint
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integer(bit_kind), intent(in) :: key_i(Nint), key_j(Nint)
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integer(bit_kind), intent(in) :: key_i(Nint), key_j(Nint)
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double precision, intent(out) :: hij
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complex*16, intent(out) :: hij
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integer :: exc(0:2,2)
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integer :: exc(0:2,2)
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double precision :: phase
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double precision :: phase
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double precision, external :: get_two_e_integral
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complex*16, external :: get_two_e_integral_complex
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PROVIDE big_array_exchange_integrals mo_two_e_integrals_in_map
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PROVIDE big_array_exchange_integrals_complex mo_two_e_integrals_in_map
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call get_double_excitation_spin(key_i,key_j,exc,phase,Nint)
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call get_double_excitation_spin(key_i,key_j,exc,phase,Nint)
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hij = phase*(get_two_e_integral( &
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hij = phase*(get_two_e_integral_complex( &
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exc(1,1), &
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exc(1,1), &
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exc(2,1), &
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exc(2,1), &
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exc(1,2), &
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exc(1,2), &
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exc(2,2), mo_integrals_map) - &
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exc(2,2), mo_integrals_map,mo_integrals_map_2) - &
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get_two_e_integral( &
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get_two_e_integral_complex( &
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exc(1,1), &
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exc(1,1), &
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exc(2,1), &
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exc(2,1), &
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exc(2,2), &
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exc(2,2), &
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exc(1,2), mo_integrals_map) )
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exc(1,2), mo_integrals_map,mo_integrals_map_2) )
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end
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end
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subroutine i_H_j_double_alpha_beta_complex(key_i,key_j,Nint,hij)
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subroutine i_H_j_double_alpha_beta_complex(key_i,key_j,Nint,hij)
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!todo: modify/implement for complex
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if (is_complex) then
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print*,irp_here,' not implemented for complex'
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stop -1
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endif
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use bitmasks
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use bitmasks
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implicit none
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implicit none
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BEGIN_DOC
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BEGIN_DOC
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@ -2828,26 +2818,26 @@ subroutine i_H_j_double_alpha_beta_complex(key_i,key_j,Nint,hij)
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END_DOC
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END_DOC
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integer, intent(in) :: Nint
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integer, intent(in) :: Nint
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integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
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integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
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double precision, intent(out) :: hij
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complex*16, intent(out) :: hij
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integer :: exc(0:2,2,2)
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integer :: exc(0:2,2,2)
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double precision :: phase, phase2
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double precision :: phase, phase2
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double precision, external :: get_two_e_integral
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complex*16, external :: get_two_e_integral_complex
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PROVIDE big_array_exchange_integrals mo_two_e_integrals_in_map
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PROVIDE big_array_exchange_integrals_complex mo_two_e_integrals_in_map
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call get_single_excitation_spin(key_i(1,1),key_j(1,1),exc(0,1,1),phase,Nint)
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call get_single_excitation_spin(key_i(1,1),key_j(1,1),exc(0,1,1),phase,Nint)
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call get_single_excitation_spin(key_i(1,2),key_j(1,2),exc(0,1,2),phase2,Nint)
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call get_single_excitation_spin(key_i(1,2),key_j(1,2),exc(0,1,2),phase2,Nint)
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phase = phase*phase2
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phase = phase*phase2
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if (exc(1,1,1) == exc(1,2,2)) then
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if (exc(1,1,1) == exc(1,2,2)) then
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hij = phase * big_array_exchange_integrals(exc(1,1,1),exc(1,1,2),exc(1,2,1))
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hij = phase * big_array_exchange_integrals_complex(exc(1,1,1),exc(1,1,2),exc(1,2,1))
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else if (exc(1,2,1) == exc(1,1,2)) then
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else if (exc(1,2,1) == exc(1,1,2)) then
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hij = phase * big_array_exchange_integrals(exc(1,2,1),exc(1,1,1),exc(1,2,2))
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hij = phase * big_array_exchange_integrals_complex(exc(1,2,1),exc(1,1,1),exc(1,2,2))
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else
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else
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hij = phase*get_two_e_integral( &
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hij = phase*get_two_e_integral_complex( &
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exc(1,1,1), &
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exc(1,1,1), &
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exc(1,1,2), &
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exc(1,1,2), &
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exc(1,2,1), &
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exc(1,2,1), &
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exc(1,2,2) ,mo_integrals_map)
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exc(1,2,2) ,mo_integrals_map,mo_integrals_map_2)
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endif
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endif
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end
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end
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