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i_h_psi_minilist_complex
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@ -2702,23 +2702,18 @@ end
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subroutine i_H_psi_minilist_complex(key,keys,idx_key,N_minilist,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array)
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subroutine i_H_psi_minilist_complex(key,keys,idx_key,N_minilist,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array)
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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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integer, intent(in) :: Nint, Ndet,Ndet_max,Nstate,idx_key(Ndet), N_minilist
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integer, intent(in) :: Nint, Ndet,Ndet_max,Nstate,idx_key(Ndet), N_minilist
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integer(bit_kind), intent(in) :: keys(Nint,2,Ndet)
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integer(bit_kind), intent(in) :: keys(Nint,2,Ndet)
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integer(bit_kind), intent(in) :: key(Nint,2)
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integer(bit_kind), intent(in) :: key(Nint,2)
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double precision, intent(in) :: coef(Ndet_max,Nstate)
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complex*16, intent(in) :: coef(Ndet_max,Nstate)
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double precision, intent(out) :: i_H_psi_array(Nstate)
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complex*16, intent(out) :: i_H_psi_array(Nstate)
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integer :: i, ii,j, i_in_key, i_in_coef
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integer :: i, ii,j, i_in_key, i_in_coef
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double precision :: phase
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double precision :: phase
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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 :: hij
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complex*16 :: hij
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integer, allocatable :: idx(:)
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integer, allocatable :: idx(:)
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BEGIN_DOC
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BEGIN_DOC
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! Computes $\langle i|H|\Psi \rangle = \sum_J c_J \langle i|H|J\rangle$.
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! Computes $\langle i|H|\Psi \rangle = \sum_J c_J \langle i|H|J\rangle$.
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@ -2735,14 +2730,14 @@ subroutine i_H_psi_minilist_complex(key,keys,idx_key,N_minilist,coef,Nint,Ndet,N
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allocate(idx(0:Ndet))
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allocate(idx(0:Ndet))
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i_H_psi_array = 0.d0
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i_H_psi_array = 0.d0
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call filter_connected_i_H_psi0(keys,key,Nint,N_minilist,idx)
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call filter_connected_i_h_psi0(keys,key,Nint,N_minilist,idx)
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if (Nstate == 1) then
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if (Nstate == 1) then
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do ii=1,idx(0)
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do ii=1,idx(0)
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i_in_key = idx(ii)
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i_in_key = idx(ii)
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i_in_coef = idx_key(idx(ii))
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i_in_coef = idx_key(idx(ii))
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!DIR$ FORCEINLINE
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!DIR$ FORCEINLINE
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call i_H_j(keys(1,1,i_in_key),key,Nint,hij)
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call i_h_j_complex(key,keys(1,1,i_in_key),Nint,hij)
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! TODO : Cache misses
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! TODO : Cache misses
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i_H_psi_array(1) = i_H_psi_array(1) + coef(i_in_coef,1)*hij
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i_H_psi_array(1) = i_H_psi_array(1) + coef(i_in_coef,1)*hij
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enddo
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enddo
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@ -2753,7 +2748,7 @@ subroutine i_H_psi_minilist_complex(key,keys,idx_key,N_minilist,coef,Nint,Ndet,N
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i_in_key = idx(ii)
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i_in_key = idx(ii)
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i_in_coef = idx_key(idx(ii))
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i_in_coef = idx_key(idx(ii))
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!DIR$ FORCEINLINE
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!DIR$ FORCEINLINE
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call i_H_j(keys(1,1,i_in_key),key,Nint,hij)
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call i_h_j_complex(key,keys(1,1,i_in_key),Nint,hij)
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do j = 1, Nstate
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do j = 1, Nstate
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i_H_psi_array(j) = i_H_psi_array(j) + coef(i_in_coef,j)*hij
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i_H_psi_array(j) = i_H_psi_array(j) + coef(i_in_coef,j)*hij
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enddo
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enddo
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