428 lines
13 KiB
Fortran
428 lines
13 KiB
Fortran
use omp_lib
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use bitmasks
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BEGIN_PROVIDER [ integer(omp_lock_kind), psi_ref_lock, (psi_det_size) ]
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implicit none
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BEGIN_DOC
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! Locks on ref determinants to fill delta_ij
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END_DOC
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integer :: i
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do i=1,psi_det_size
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call omp_init_lock( psi_ref_lock(i) )
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enddo
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END_PROVIDER
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subroutine mrcc_dress(delta_ij_, delta_ii_, Nstates, Ndet_non_ref, Ndet_ref,i_generator,n_selected,det_buffer,Nint,iproc,key_mask)
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use bitmasks
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implicit none
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integer, intent(in) :: i_generator,n_selected, Nint, iproc
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integer, intent(in) :: Nstates, Ndet_ref, Ndet_non_ref
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double precision, intent(inout) :: delta_ij_(Nstates,Ndet_non_ref,Ndet_ref)
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double precision, intent(inout) :: delta_ii_(Nstates,Ndet_ref)
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integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected)
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integer :: i,j,k,l,m
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integer :: degree_alpha(psi_det_size)
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integer :: idx_alpha(0:psi_det_size)
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logical :: good, fullMatch
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integer(bit_kind) :: tq(Nint,2,n_selected)
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integer :: N_tq, c_ref ,degree
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double precision :: hIk, hla, hIl, dIk(Nstates), dka(Nstates), dIa(Nstates)
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double precision, allocatable :: dIa_hla(:,:)
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double precision :: haj, phase, phase2
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double precision :: f(Nstates), ci_inv(Nstates)
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integer :: exc(0:2,2,2)
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integer :: h1,h2,p1,p2,s1,s2
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integer(bit_kind) :: tmp_det(Nint,2)
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integer :: iint, ipos
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integer :: i_state, k_sd, l_sd, i_I, i_alpha
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integer(bit_kind),allocatable :: miniList(:,:,:)
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integer(bit_kind),intent(in) :: key_mask(Nint, 2)
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integer,allocatable :: idx_miniList(:)
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integer :: N_miniList, ni, leng
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double precision, allocatable :: hij_cache(:)
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integer(bit_kind), allocatable :: microlist(:,:,:), microlist_zero(:,:,:)
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integer, allocatable :: idx_microlist(:), N_microlist(:), ptr_microlist(:), idx_microlist_zero(:)
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integer :: mobiles(2), smallerlist
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logical, external :: is_generable
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print *, i_generator
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leng = max(N_det_generators, N_det_non_ref)
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allocate(miniList(Nint, 2, leng), idx_minilist(leng), hij_cache(N_det_non_ref))
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!create_minilist_find_previous(key_mask, fullList, miniList, N_fullList, N_miniList, fullMatch, Nint)
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call create_minilist_find_previous(key_mask, psi_det_generators, miniList, i_generator-1, N_miniList, fullMatch, Nint)
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if(fullMatch) then
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return
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end if
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allocate(ptr_microlist(0:mo_tot_num*2+1), &
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N_microlist(0:mo_tot_num*2) )
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allocate( microlist(Nint,2,N_minilist*4), &
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idx_microlist(N_minilist*4))
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if(key_mask(1,1) /= 0_8) then
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call create_microlist(miniList, N_minilist, key_mask, microlist, idx_microlist, N_microlist, ptr_microlist, Nint)
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call find_triples_and_quadruples_micro(i_generator,n_selected,det_buffer,Nint,tq,N_tq,microlist,ptr_microlist,N_microlist,key_mask)
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else
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call find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq,N_tq,miniList,N_minilist)
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end if
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deallocate(microlist, idx_microlist)
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allocate (dIa_hla(Nstates,Ndet_non_ref))
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! |I>
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! |alpha>
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if(N_tq > 0) then
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call create_minilist(key_mask, psi_non_ref, miniList, idx_minilist, N_det_non_ref, N_minilist, Nint)
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if(N_minilist == 0) return
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if(key_mask(1,1) /= 0) then !!!!!!!!!!! PAS GENERAL !!!!!!!!!
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allocate(microlist_zero(Nint,2,N_minilist), idx_microlist_zero(N_minilist))
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allocate( microlist(Nint,2,N_minilist*4), &
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idx_microlist(N_minilist*4))
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call create_microlist(miniList, N_minilist, key_mask, microlist, idx_microlist, N_microlist, ptr_microlist, Nint)
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do i=0,mo_tot_num*2
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do k=ptr_microlist(i),ptr_microlist(i+1)-1
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idx_microlist(k) = idx_minilist(idx_microlist(k))
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end do
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end do
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do l=1,N_microlist(0)
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do k=1,Nint
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microlist_zero(k,1,l) = microlist(k,1,l)
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microlist_zero(k,2,l) = microlist(k,2,l)
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enddo
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idx_microlist_zero(l) = idx_microlist(l)
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enddo
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end if
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end if
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do i_alpha=1,N_tq
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! ok = .false.
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! do i=N_det_generators, 1, -1
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! if(is_generable(psi_det_generators(1,1,i), tq(1,1,i_alpha), Nint)) then
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! ok = .true.
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! exit
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! end if
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! end do
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! if(.not. ok) then
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! cycle
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! end if
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if(key_mask(1,1) /= 0) then
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call getMobiles(tq(1,1,i_alpha), key_mask, mobiles, Nint)
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if(N_microlist(mobiles(1)) < N_microlist(mobiles(2))) then
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smallerlist = mobiles(1)
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else
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smallerlist = mobiles(2)
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end if
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do l=0,N_microlist(smallerlist)-1
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microlist_zero(:,:,ptr_microlist(1) + l) = microlist(:,:,ptr_microlist(smallerlist) + l)
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idx_microlist_zero(ptr_microlist(1) + l) = idx_microlist(ptr_microlist(smallerlist) + l)
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end do
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call get_excitation_degree_vector(microlist_zero,tq(1,1,i_alpha),degree_alpha,Nint,N_microlist(smallerlist)+N_microlist(0),idx_alpha)
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do j=1,idx_alpha(0)
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idx_alpha(j) = idx_microlist_zero(idx_alpha(j))
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end do
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else
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call get_excitation_degree_vector(miniList,tq(1,1,i_alpha),degree_alpha,Nint,N_minilist,idx_alpha)
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do j=1,idx_alpha(0)
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idx_alpha(j) = idx_miniList(idx_alpha(j))
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end do
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end if
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do l_sd=1,idx_alpha(0)
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k_sd = idx_alpha(l_sd)
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call i_h_j(tq(1,1,i_alpha),psi_non_ref(1,1,idx_alpha(l_sd)),Nint,hij_cache(k_sd))
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enddo
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! |I>
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do i_I=1,N_det_ref
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! Find triples and quadruple grand parents
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call get_excitation_degree(tq(1,1,i_alpha),psi_ref(1,1,i_I),degree,Nint)
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if (degree > 4) then
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cycle
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endif
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do i_state=1,Nstates
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dIa(i_state) = 0.d0
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enddo
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! <I| <> |alpha>
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do k_sd=1,idx_alpha(0)
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! Loop if lambda == 0
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logical :: loop
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loop = .True.
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do i_state=1,Nstates
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if (lambda_mrcc(i_state,idx_alpha(k_sd)) /= 0.d0) then
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loop = .False.
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exit
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endif
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enddo
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if (loop) then
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cycle
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endif
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call get_excitation_degree(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(k_sd)),degree,Nint)
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if (degree > 2) then
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cycle
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endif
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! <I| /k\ |alpha>
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! <I|H|k>
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hIk = hij_mrcc(idx_alpha(k_sd),i_I)
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! call i_h_j(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(k_sd)),Nint,hIk)
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do i_state=1,Nstates
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dIk(i_state) = hIk * lambda_mrcc(i_state,idx_alpha(k_sd))
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enddo
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! |l> = Exc(k -> alpha) |I>
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call get_excitation(psi_non_ref(1,1,idx_alpha(k_sd)),tq(1,1,i_alpha),exc,degree,phase,Nint)
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call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
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do k=1,N_int
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tmp_det(k,1) = psi_ref(k,1,i_I)
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tmp_det(k,2) = psi_ref(k,2,i_I)
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enddo
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logical :: ok
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call apply_excitation(psi_ref(1,1,i_I), exc, tmp_det, ok, Nint)
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if(.not. ok) cycle
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! <I| \l/ |alpha>
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do i_state=1,Nstates
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dka(i_state) = 0.d0
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enddo
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do l_sd=k_sd+1,idx_alpha(0)
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call get_excitation_degree(tmp_det,psi_non_ref(1,1,idx_alpha(l_sd)),degree,Nint)
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if (degree == 0) then
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loop = .True.
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do i_state=1,Nstates
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if (lambda_mrcc(i_state,idx_alpha(l_sd)) /= 0.d0) then
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loop = .False.
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exit
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endif
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enddo
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if (.not.loop) then
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call get_excitation(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(l_sd)),exc,degree,phase2,Nint)
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hIl = hij_mrcc(idx_alpha(l_sd),i_I)
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! call i_h_j(psi_ref(1,1,i_I),psi_non_ref(1,1,idx_alpha(l_sd)),Nint,hIl)
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do i_state=1,Nstates
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dka(i_state) = hIl * lambda_mrcc(i_state,idx_alpha(l_sd)) * phase * phase2
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enddo
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endif
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exit
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endif
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enddo
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do i_state=1,Nstates
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dIa(i_state) = dIa(i_state) + dIk(i_state) * dka(i_state)
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enddo
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enddo
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do i_state=1,Nstates
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ci_inv(i_state) = psi_ref_coef_inv(i_I,i_state)
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enddo
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do l_sd=1,idx_alpha(0)
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k_sd = idx_alpha(l_sd)
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hla = hij_cache(k_sd)
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! call i_h_j(tq(1,1,i_alpha),psi_non_ref(1,1,idx_alpha(l_sd)),Nint,hla)
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do i_state=1,Nstates
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dIa_hla(i_state,k_sd) = dIa(i_state) * hla
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enddo
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enddo
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call omp_set_lock( psi_ref_lock(i_I) )
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do i_state=1,Nstates
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if(dabs(psi_ref_coef(i_I,i_state)).ge.5.d-5)then
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do l_sd=1,idx_alpha(0)
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k_sd = idx_alpha(l_sd)
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delta_ij_(i_state,k_sd,i_I) = delta_ij_(i_state,k_sd,i_I) + dIa_hla(i_state,k_sd)
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delta_ii_(i_state,i_I) = delta_ii_(i_state,i_I) - dIa_hla(i_state,k_sd) * ci_inv(i_state) * psi_non_ref_coef_transp(i_state,k_sd)
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enddo
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else
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!delta_ii_(i_state,i_I) = 0.d0
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do l_sd=1,idx_alpha(0)
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k_sd = idx_alpha(l_sd)
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delta_ij_(i_state,k_sd,i_I) = delta_ij_(i_state,k_sd,i_I) + dIa_hla(i_state,k_sd)
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enddo
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endif
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enddo
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call omp_unset_lock( psi_ref_lock(i_I) )
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enddo
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enddo
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deallocate (dIa_hla,hij_cache)
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deallocate(miniList, idx_miniList)
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end
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subroutine find_triples_and_quadruples(i_generator,n_selected,det_buffer,Nint,tq,N_tq,miniList,N_miniList)
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use bitmasks
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implicit none
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integer, intent(in) :: i_generator,n_selected, Nint
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integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected)
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integer :: i,j,k,m
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logical :: is_in_wavefunction
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integer :: degree(psi_det_size)
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integer :: idx(0:psi_det_size)
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logical :: good
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integer(bit_kind), intent(out) :: tq(Nint,2,n_selected)
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integer, intent(out) :: N_tq
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integer :: nt,ni
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logical, external :: is_connected_to
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integer(bit_kind),intent(in) :: miniList(Nint,2,N_det_generators)
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integer,intent(in) :: N_miniList
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N_tq = 0
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i_loop : do i=1,N_selected
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if(is_connected_to(det_buffer(1,1,i), miniList, Nint, N_miniList)) then
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cycle
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end if
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! Select determinants that are triple or quadruple excitations
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! from the ref
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good = .True.
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call get_excitation_degree_vector(psi_ref,det_buffer(1,1,i),degree,Nint,N_det_ref,idx)
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!good=(idx(0) == 0) tant que degree > 2 pas retourné par get_excitation_degree_vector
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do k=1,idx(0)
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if (degree(k) < 3) then
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good = .False.
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exit
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endif
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enddo
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if (good) then
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if (.not. is_in_wavefunction(det_buffer(1,1,i),Nint)) then
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N_tq += 1
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do k=1,N_int
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tq(k,1,N_tq) = det_buffer(k,1,i)
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tq(k,2,N_tq) = det_buffer(k,2,i)
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enddo
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endif
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endif
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enddo i_loop
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end
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subroutine find_triples_and_quadruples_micro(i_generator,n_selected,det_buffer,Nint,tq,N_tq,microlist,ptr_microlist,N_microlist,key_mask)
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use bitmasks
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implicit none
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integer, intent(in) :: i_generator,n_selected, Nint
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integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected)
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integer :: i,j,k,m
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logical :: is_in_wavefunction
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integer :: degree(psi_det_size)
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integer :: idx(0:psi_det_size)
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logical :: good
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integer(bit_kind), intent(out) :: tq(Nint,2,n_selected)
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integer, intent(out) :: N_tq
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integer :: nt,ni
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logical, external :: is_connected_to
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integer(bit_kind),intent(in) :: microlist(Nint,2,*)
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integer,intent(in) :: ptr_microlist(0:*)
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integer,intent(in) :: N_microlist(0:*)
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integer(bit_kind),intent(in) :: key_mask(Nint, 2)
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integer :: mobiles(2), smallerlist
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N_tq = 0
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i_loop : do i=1,N_selected
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call getMobiles(det_buffer(1,1,i), key_mask, mobiles, Nint)
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if(N_microlist(mobiles(1)) < N_microlist(mobiles(2))) then
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smallerlist = mobiles(1)
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else
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smallerlist = mobiles(2)
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end if
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if(N_microlist(smallerlist) > 0) then
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if(is_connected_to(det_buffer(1,1,i), microlist(1,1,ptr_microlist(smallerlist)), Nint, N_microlist(smallerlist))) then
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cycle
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end if
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end if
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if(N_microlist(0) > 0) then
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if(is_connected_to(det_buffer(1,1,i), microlist, Nint, N_microlist(0))) then
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cycle
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end if
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end if
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! Select determinants that are triple or quadruple excitations
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! from the ref
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good = .True.
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call get_excitation_degree_vector(psi_ref,det_buffer(1,1,i),degree,Nint,N_det_ref,idx)
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!good=(idx(0) == 0) tant que degree > 2 pas retourné par get_excitation_degree_vector
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do k=1,idx(0)
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if (degree(k) < 3) then
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good = .False.
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exit
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endif
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enddo
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if (good) then
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if (.not. is_in_wavefunction(det_buffer(1,1,i),Nint)) then
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N_tq += 1
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do k=1,N_int
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tq(k,1,N_tq) = det_buffer(k,1,i)
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tq(k,2,N_tq) = det_buffer(k,2,i)
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enddo
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endif
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endif
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enddo i_loop
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end
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