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experimental lambda mrcc

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This commit is contained in:
Yann Garniron 2016-06-14 15:26:50 +02:00
parent 5db286b027
commit 8be7b96633
1 changed files with 26 additions and 20 deletions
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46
plugins/mrcepa0/dressing.irp.f
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@ -86,7 +86,7 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,i_generator,n_selected,det_buffe
integer, allocatable :: idx_microlist(:), N_microlist(:), ptr_microlist(:), idx_microlist_zero(:) integer, allocatable :: idx_microlist(:), N_microlist(:), ptr_microlist(:), idx_microlist_zero(:)
integer :: mobiles(2), smallerlist integer :: mobiles(2), smallerlist
logical, external :: detEq, is_generable logical, external :: detEq, is_generable
double precision, external :: get_dij
leng = max(N_det_generators, N_det_non_ref) leng = max(N_det_generators, N_det_non_ref)
allocate(miniList(Nint, 2, leng), tq(Nint,2,n_selected), idx_minilist(leng), hij_cache(N_det_non_ref)) allocate(miniList(Nint, 2, leng), tq(Nint,2,n_selected), idx_minilist(leng), hij_cache(N_det_non_ref))
@ -202,16 +202,16 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,i_generator,n_selected,det_buffe
! Loop if lambda == 0 ! Loop if lambda == 0
logical :: loop logical :: loop
loop = .True. ! loop = .True.
do i_state=1,N_states ! do i_state=1,N_states
if (lambda_mrcc(i_state,idx_alpha(k_sd)) /= 0.d0) then ! if (lambda_mrcc(i_state,idx_alpha(k_sd)) /= 0.d0) then
loop = .False. ! loop = .False.
exit ! exit
endif ! endif
enddo ! enddo
if (loop) then ! if (loop) then
cycle ! cycle
endif ! endif
call get_excitation_degree(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(k_sd)),degree,Nint) call get_excitation_degree(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(k_sd)),degree,Nint)
if (degree > 2) then if (degree > 2) then
@ -222,9 +222,14 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,i_generator,n_selected,det_buffe
! <I|H|k> ! <I|H|k>
hIk = hij_mrcc(idx_alpha(k_sd),i_I) hIk = hij_mrcc(idx_alpha(k_sd),i_I)
! call i_h_j(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(k_sd)),Nint,hIk) ! call i_h_j(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(k_sd)),Nint,hIk)
do i_state=1,N_states do i_state=1,N_states
dIk(i_state) = hIk * lambda_mrcc(i_state,idx_alpha(k_sd)) dIk(i_state) = get_dij(psi_ref(1,1,i_I), psi_non_ref(1,1,idx_alpha(k_sd)), N_int) !!hIk * lambda_mrcc(i_state,idx_alpha(k_sd))
enddo enddo
! |l> = Exc(k -> alpha) |I> ! |l> = Exc(k -> alpha) |I>
call get_excitation(psi_non_ref(1,1,idx_alpha(k_sd)),tq(1,1,i_alpha),exc,degree,phase,Nint) call get_excitation(psi_non_ref(1,1,idx_alpha(k_sd)),tq(1,1,i_alpha),exc,degree,phase,Nint)
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2) call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
@ -246,19 +251,20 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,i_generator,n_selected,det_buffe
call get_excitation_degree(tmp_det,psi_non_ref(1,1,idx_alpha(l_sd)),degree,Nint) call get_excitation_degree(tmp_det,psi_non_ref(1,1,idx_alpha(l_sd)),degree,Nint)
if (degree == 0) then if (degree == 0) then
loop = .True. ! loop = .True.
do i_state=1,N_states ! do i_state=1,N_states
if (lambda_mrcc(i_state,idx_alpha(l_sd)) /= 0.d0) then ! if (lambda_mrcc(i_state,idx_alpha(l_sd)) /= 0.d0) then
loop = .False. ! loop = .False.
exit ! exit
endif ! endif
enddo ! enddo
loop = .false.
if (.not.loop) then if (.not.loop) then
call get_excitation(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(l_sd)),exc,degree,phase2,Nint) call get_excitation(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(l_sd)),exc,degree,phase2,Nint)
hIl = hij_mrcc(idx_alpha(l_sd),i_I) hIl = hij_mrcc(idx_alpha(l_sd),i_I)
! call i_h_j(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(l_sd)),Nint,hIl) ! call i_h_j(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(l_sd)),Nint,hIl)
do i_state=1,N_states do i_state=1,N_states
dka(i_state) = hIl * lambda_mrcc(i_state,idx_alpha(l_sd)) * phase * phase2 dka(i_state) = get_dij(psi_ref(1,1,i_I), psi_non_ref(1,1,idx_alpha(l_sd)), N_int) * phase * phase2 !hIl * lambda_mrcc(i_state,idx_alpha(l_sd)) * phase * phase2
enddo enddo
endif endif