mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-23 12:56:14 +01:00
1009 lines
34 KiB
Fortran
1009 lines
34 KiB
Fortran
use bitmasks
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BEGIN_PROVIDER [ double precision, delta_ij_mrcc, (N_states,N_det_non_ref,N_det_ref) ]
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&BEGIN_PROVIDER [ double precision, delta_ii_mrcc, (N_states, N_det_ref) ]
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use bitmasks
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implicit none
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integer :: gen, h, p, n, t, i, h1, h2, p1, p2, s1, s2, iproc
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integer(bit_kind) :: mask(N_int, 2), omask(N_int, 2)
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integer(bit_kind),allocatable :: buf(:,:,:)
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logical :: ok
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logical, external :: detEq
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delta_ij_mrcc = 0d0
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delta_ii_mrcc = 0d0
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print *, "Dij", dij(1,1,1)
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provide hh_shortcut psi_det_size! lambda_mrcc
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!$OMP PARALLEL DO default(none) schedule(dynamic) &
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!$OMP shared(psi_det_generators, N_det_generators, hh_exists, pp_exists, N_int, hh_shortcut) &
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!$OMP shared(N_det_non_ref, N_det_ref, delta_ii_mrcc, delta_ij_mrcc) &
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!$OMP private(h, n, mask, omask, buf, ok, iproc)
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do gen= 1, N_det_generators
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allocate(buf(N_int, 2, N_det_non_ref))
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iproc = omp_get_thread_num() + 1
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if(mod(gen, 1000) == 0) print *, "mrcc ", gen, "/", N_det_generators
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do h=1, hh_shortcut(0)
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call apply_hole_local(psi_det_generators(1,1,gen), hh_exists(1, h), mask, ok, N_int)
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if(.not. ok) cycle
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omask = 0_bit_kind
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if(hh_exists(1, h) /= 0) omask = mask
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n = 1
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do p=hh_shortcut(h), hh_shortcut(h+1)-1
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call apply_particle_local(mask, pp_exists(1, p), buf(1,1,n), ok, N_int)
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if(ok) n = n + 1
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if(n > N_det_non_ref) stop "MRCC..."
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end do
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n = n - 1
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if(n /= 0) call mrcc_part_dress(delta_ij_mrcc, delta_ii_mrcc,gen,n,buf,N_int,omask)
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end do
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deallocate(buf)
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end do
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!$OMP END PARALLEL DO
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END_PROVIDER
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! subroutine blit(b1, b2)
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! double precision :: b1(N_states,N_det_non_ref,N_det_ref), b2(N_states,N_det_non_ref,N_det_ref)
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! b1 = b1 + b2
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! end subroutine
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subroutine mrcc_part_dress(delta_ij_, delta_ii_,i_generator,n_selected,det_buffer,Nint,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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double precision, intent(inout) :: delta_ij_(N_states,N_det_non_ref,N_det_ref)
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double precision, intent(inout) :: delta_ii_(N_states,N_det_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,allocatable :: idx_alpha(:), degree_alpha(:)
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logical :: good, fullMatch
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integer(bit_kind),allocatable :: tq(:,:,:)
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integer :: N_tq, c_ref ,degree
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double precision :: hIk, hla, hIl, dIk(N_states), dka(N_states), dIa(N_states)
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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(N_states), ci_inv(N_states)
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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 :: detEq, is_generable
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!double precision, external :: get_dij, get_dij_index
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leng = max(N_det_generators, N_det_non_ref)
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allocate(miniList(Nint, 2, leng), tq(Nint,2,n_selected), idx_minilist(leng), hij_cache(N_det_non_ref))
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allocate(idx_alpha(0:psi_det_size), degree_alpha(psi_det_size))
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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) 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 filter_tq_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 filter_tq(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(N_states,N_det_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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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,N_states
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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,N_states
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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,N_states
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dIK(i_state) = dij(i_I, idx_alpha(k_sd), i_state)
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!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))
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!dIk(i_state) = psi_non_ref_coef(idx_alpha(k_sd), i_state) / psi_ref_coef(i_I, i_state)
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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,N_states
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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,N_states
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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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loop = .false.
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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,N_states
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dka(i_state) = dij(i_I, idx_alpha(l_sd), i_state) * phase * phase2
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!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
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!dka(i_state) = psi_non_ref_coef(idx_alpha(l_sd), i_state) / psi_ref_coef(i_I, i_state) * 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,N_states
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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,N_states
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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,N_states
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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,N_states
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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) + 0.5d0*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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BEGIN_PROVIDER [ double precision, delta_ij, (N_states,N_det_non_ref,N_det_ref) ]
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&BEGIN_PROVIDER [ double precision, delta_ii, (N_states, N_det_ref) ]
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use bitmasks
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implicit none
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integer :: i, j, i_state
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!mrmode : 1=mrcepa0, 2=mrsc2 add, 3=mrcc
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do i_state = 1, N_states
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if(mrmode == 3) then
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do i = 1, N_det_ref
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delta_ii(i_state,i)= delta_ii_mrcc(i_state,i)
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do j = 1, N_det_non_ref
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delta_ij(i_state,j,i) = delta_ij_mrcc(i_state,j,i)
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end do
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end do
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!
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! do i = 1, N_det_ref
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! delta_ii(i_state,i)= delta_mrcepa0_ii(i,i_state) - delta_sub_ii(i,i_state)
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! do j = 1, N_det_non_ref
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! delta_ij(i_state,j,i) = delta_mrcepa0_ij(i,j,i_state) - delta_sub_ij(i,j,i_state)
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! end do
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! end do
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else if(mrmode == 2) then
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do i = 1, N_det_ref
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delta_ii(i_state,i)= delta_ii_old(i_state,i)
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do j = 1, N_det_non_ref
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delta_ij(i_state,j,i) = delta_ij_old(i_state,j,i)
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end do
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end do
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else if(mrmode == 1) then
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do i = 1, N_det_ref
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delta_ii(i_state,i)= delta_mrcepa0_ii(i,i_state)
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do j = 1, N_det_non_ref
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delta_ij(i_state,j,i) = delta_mrcepa0_ij(i,j,i_state)
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end do
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end do
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else
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stop "invalid mrmode"
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end if
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end do
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END_PROVIDER
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BEGIN_PROVIDER [ integer, HP, (2,N_det_non_ref) ]
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integer :: i
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do i=1,N_det_non_ref
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call getHP(psi_non_ref(1,1,i), HP(1,i), HP(2,i), N_int)
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end do
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END_PROVIDER
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BEGIN_PROVIDER [ integer, cepa0_shortcut, (0:N_det_non_ref+1) ]
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&BEGIN_PROVIDER [ integer, det_cepa0_idx, (N_det_non_ref) ]
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&BEGIN_PROVIDER [ integer(bit_kind), det_cepa0_active, (N_int,2,N_det_non_ref) ]
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&BEGIN_PROVIDER [ integer(bit_kind), det_ref_active, (N_int,2,N_det_ref) ]
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&BEGIN_PROVIDER [ integer(bit_kind), active_sorb, (N_int,2) ]
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&BEGIN_PROVIDER [ integer(bit_kind), det_cepa0, (N_int,2,N_det_non_ref) ]
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&BEGIN_PROVIDER [ integer, nlink, (N_det_ref) ]
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&BEGIN_PROVIDER [ integer, linked, (N_det_non_ref,N_det_ref) ]
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&BEGIN_PROVIDER [ integer, blokMwen, (N_det_non_ref,N_det_ref) ]
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&BEGIN_PROVIDER [ double precision, searchance, (N_det_ref) ]
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&BEGIN_PROVIDER [ integer, child_num, (N_det_non_ref,N_det_ref) ]
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use bitmasks
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implicit none
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integer(bit_kind),allocatable :: det_noactive(:,:,:)
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integer, allocatable :: shortcut(:), idx(:)
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integer(bit_kind) :: nonactive_sorb(N_int,2), det(N_int, 2)
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integer i, II, j, k, n, ni, blok, degree
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logical, external :: detEq
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allocate(det_noactive(N_int, 2, N_det_non_ref))
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allocate(idx(N_det_non_ref), shortcut(0:N_det_non_ref+1))
|
|
print *, "pre start"
|
|
active_sorb(:,:) = 0_8
|
|
nonactive_sorb(:,:) = not(0_8)
|
|
|
|
if(N_det_ref > 1) then
|
|
do i=1, N_det_ref
|
|
do k=1, N_int
|
|
active_sorb(k,1) = ior(psi_ref(k,1,i), active_sorb(k,1))
|
|
active_sorb(k,2) = ior(psi_ref(k,2,i), active_sorb(k,2))
|
|
nonactive_sorb(k,1) = iand(psi_ref(k,1,i), nonactive_sorb(k,1))
|
|
nonactive_sorb(k,2) = iand(psi_ref(k,2,i), nonactive_sorb(k,2))
|
|
end do
|
|
end do
|
|
do k=1, N_int
|
|
active_sorb(k,1) = iand(active_sorb(k,1), not(nonactive_sorb(k,1)))
|
|
active_sorb(k,2) = iand(active_sorb(k,2), not(nonactive_sorb(k,2)))
|
|
end do
|
|
end if
|
|
|
|
|
|
do i=1, N_det_non_ref
|
|
do k=1, N_int
|
|
det_noactive(k,1,i) = iand(psi_non_ref(k,1,i), not(active_sorb(k,1)))
|
|
det_noactive(k,2,i) = iand(psi_non_ref(k,2,i), not(active_sorb(k,2)))
|
|
end do
|
|
end do
|
|
|
|
call sort_dets_ab(det_noactive, det_cepa0_idx, cepa0_shortcut, N_det_non_ref, N_int)
|
|
|
|
do i=1,N_det_non_ref
|
|
det_cepa0(:,:,i) = psi_non_ref(:,:,det_cepa0_idx(i))
|
|
end do
|
|
|
|
cepa0_shortcut(0) = 1
|
|
cepa0_shortcut(1) = 1
|
|
do i=2,N_det_non_ref
|
|
if(.not. detEq(det_noactive(1,1,i), det_noactive(1,1,i-1), N_int)) then
|
|
cepa0_shortcut(0) += 1
|
|
cepa0_shortcut(cepa0_shortcut(0)) = i
|
|
end if
|
|
end do
|
|
cepa0_shortcut(cepa0_shortcut(0)+1) = N_det_non_ref+1
|
|
|
|
if(.true.) then
|
|
do i=1,cepa0_shortcut(0)
|
|
n = cepa0_shortcut(i+1) - cepa0_shortcut(i)
|
|
call sort_dets_ab(det_cepa0(1,1,cepa0_shortcut(i)), idx, shortcut, n, N_int)
|
|
do k=1,n
|
|
idx(k) = det_cepa0_idx(cepa0_shortcut(i)-1+idx(k))
|
|
end do
|
|
det_cepa0_idx(cepa0_shortcut(i):cepa0_shortcut(i)+n-1) = idx(:n)
|
|
end do
|
|
end if
|
|
|
|
|
|
do i=1,N_det_ref
|
|
do k=1, N_int
|
|
det_ref_active(k,1,i) = iand(psi_ref(k,1,i), active_sorb(k,1))
|
|
det_ref_active(k,2,i) = iand(psi_ref(k,2,i), active_sorb(k,2))
|
|
end do
|
|
end do
|
|
|
|
do i=1,N_det_non_ref
|
|
do k=1, N_int
|
|
det_cepa0_active(k,1,i) = iand(psi_non_ref(k,1,det_cepa0_idx(i)), active_sorb(k,1))
|
|
det_cepa0_active(k,2,i) = iand(psi_non_ref(k,2,det_cepa0_idx(i)), active_sorb(k,2))
|
|
end do
|
|
end do
|
|
|
|
do i=1,N_det_non_ref
|
|
if(.not. detEq(psi_non_ref(1,1,det_cepa0_idx(i)), det_cepa0(1,1,i),N_int)) stop "STOOOP"
|
|
end do
|
|
|
|
searchance = 0d0
|
|
child_num = 0
|
|
do J = 1, N_det_ref
|
|
nlink(J) = 0
|
|
do blok=1,cepa0_shortcut(0)
|
|
do k=cepa0_shortcut(blok), cepa0_shortcut(blok+1)-1
|
|
call get_excitation_degree(psi_ref(1,1,J),det_cepa0(1,1,k),degree,N_int)
|
|
if(degree <= 2) then
|
|
nlink(J) += 1
|
|
linked(nlink(J),J) = k
|
|
child_num(k, J) = nlink(J)
|
|
blokMwen(nlink(J),J) = blok
|
|
searchance(J) += 1d0 + log(dfloat(cepa0_shortcut(blok+1) - cepa0_shortcut(blok)))
|
|
end if
|
|
end do
|
|
end do
|
|
end do
|
|
print *, "pre done"
|
|
END_PROVIDER
|
|
|
|
|
|
! BEGIN_PROVIDER [ double precision, delta_cas, (N_det_ref, N_det_ref, N_states) ]
|
|
! use bitmasks
|
|
! implicit none
|
|
! integer :: i,j,k
|
|
! double precision :: Hjk, Hki, Hij, pre(N_det_ref), wall
|
|
! integer :: i_state, degree, npre, ipre(N_det_ref), npres(N_det_ref)
|
|
!
|
|
! ! provide lambda_mrcc
|
|
! npres = 0
|
|
! delta_cas = 0d0
|
|
! call wall_time(wall)
|
|
! print *, "dcas ", wall
|
|
! do i_state = 1, N_states
|
|
! !!$OMP PARALLEL DO default(none) schedule(dynamic) private(pre,npre,ipre,j,k,Hjk,Hki,degree) shared(npres,lambda_mrcc,i_state, N_det_non_ref,psi_ref, psi_non_ref,N_int,delta_cas,N_det_ref)
|
|
! do k=1,N_det_non_ref
|
|
! if(lambda_mrcc(i_state, k) == 0d0) cycle
|
|
! npre = 0
|
|
! do i=1,N_det_ref
|
|
! call i_h_j(psi_non_ref(1,1,k),psi_ref(1,1,i), N_int,Hki)
|
|
! if(Hki /= 0d0) then
|
|
! !!$OMP ATOMIC
|
|
! npres(i) += 1
|
|
! npre += 1
|
|
! ipre(npre) = i
|
|
! pre(npre) = Hki
|
|
! end if
|
|
! end do
|
|
!
|
|
!
|
|
! do i=1,npre
|
|
! do j=1,i
|
|
! !!$OMP ATOMIC
|
|
! delta_cas(ipre(i),ipre(j),i_state) += pre(i) * pre(j) * lambda_mrcc(i_state, k)
|
|
! end do
|
|
! end do
|
|
! end do
|
|
! !!$OMP END PARALLEL DO
|
|
! npre=0
|
|
! do i=1,N_det_ref
|
|
! npre += npres(i)
|
|
! end do
|
|
! !stop
|
|
! do i=1,N_det_ref
|
|
! do j=1,i
|
|
! delta_cas(j,i,i_state) = delta_cas(i,j,i_state)
|
|
! end do
|
|
! end do
|
|
! end do
|
|
!
|
|
! call wall_time(wall)
|
|
! print *, "dcas", wall
|
|
! ! stop
|
|
! END_PROVIDER
|
|
|
|
|
|
BEGIN_PROVIDER [ double precision, delta_cas, (N_det_ref, N_det_ref, N_states) ]
|
|
use bitmasks
|
|
implicit none
|
|
integer :: i,j,k
|
|
double precision :: Hjk, Hki, Hij
|
|
!double precision, external :: get_dij
|
|
integer i_state, degree
|
|
|
|
provide lambda_mrcc dIj
|
|
do i_state = 1, N_states
|
|
!$OMP PARALLEL DO default(none) schedule(dynamic) private(j,k,Hjk,Hki,degree) shared(lambda_mrcc,i_state, N_det_non_ref,psi_ref, psi_non_ref,N_int,delta_cas,N_det_ref,dij)
|
|
do i=1,N_det_ref
|
|
do j=1,i
|
|
call get_excitation_degree(psi_ref(1,1,i), psi_ref(1,1,j), degree, N_int)
|
|
delta_cas(i,j,i_state) = 0d0
|
|
do k=1,N_det_non_ref
|
|
|
|
call i_h_j(psi_ref(1,1,j), psi_non_ref(1,1,k),N_int,Hjk)
|
|
|
|
delta_cas(i,j,i_state) += Hjk * dij(i, k, i_state) ! * Hki * lambda_mrcc(i_state, k)
|
|
!print *, Hjk * get_dij(psi_ref(1,1,i), psi_non_ref(1,1,k), N_int), Hki * get_dij(psi_ref(1,1,j), psi_non_ref(1,1,k), N_int)
|
|
end do
|
|
delta_cas(j,i,i_state) = delta_cas(i,j,i_state)
|
|
end do
|
|
end do
|
|
!$OMP END PARALLEL DO
|
|
end do
|
|
END_PROVIDER
|
|
|
|
|
|
|
|
|
|
logical function isInCassd(a,Nint)
|
|
use bitmasks
|
|
implicit none
|
|
integer, intent(in) :: Nint
|
|
integer(bit_kind), intent(in) :: a(Nint,2)
|
|
integer(bit_kind) :: inac, virt
|
|
integer :: ni, i, deg
|
|
|
|
|
|
isInCassd = .false.
|
|
|
|
deg = 0
|
|
do i=1,2
|
|
do ni=1,Nint
|
|
virt = iand(not(HF_bitmask(ni,i)), not(active_sorb(ni,i)))
|
|
deg += popcnt(iand(virt, a(ni,i)))
|
|
if(deg > 2) return
|
|
end do
|
|
end do
|
|
|
|
deg = 0
|
|
do i=1,2
|
|
do ni=1,Nint
|
|
inac = iand(HF_bitmask(ni,i), not(active_sorb(ni,i)))
|
|
deg += popcnt(xor(iand(inac,a(ni,i)), inac))
|
|
if(deg > 2) return
|
|
end do
|
|
end do
|
|
isInCassd = .true.
|
|
end function
|
|
|
|
|
|
subroutine getHP(a,h,p,Nint)
|
|
use bitmasks
|
|
implicit none
|
|
integer, intent(in) :: Nint
|
|
integer(bit_kind), intent(in) :: a(Nint,2)
|
|
integer, intent(out) :: h, p
|
|
integer(bit_kind) :: inac, virt
|
|
integer :: ni, i, deg
|
|
|
|
|
|
!isInCassd = .false.
|
|
h = 0
|
|
p = 0
|
|
|
|
deg = 0
|
|
lp : do i=1,2
|
|
do ni=1,Nint
|
|
virt = iand(not(HF_bitmask(ni,i)), not(active_sorb(ni,i)))
|
|
deg += popcnt(iand(virt, a(ni,i)))
|
|
if(deg > 2) exit lp
|
|
end do
|
|
end do lp
|
|
p = deg
|
|
|
|
deg = 0
|
|
lh : do i=1,2
|
|
do ni=1,Nint
|
|
inac = iand(HF_bitmask(ni,i), not(active_sorb(ni,i)))
|
|
deg += popcnt(xor(iand(inac,a(ni,i)), inac))
|
|
if(deg > 2) exit lh
|
|
end do
|
|
end do lh
|
|
h = deg
|
|
!isInCassd = .true.
|
|
end function
|
|
|
|
|
|
BEGIN_PROVIDER [ double precision, delta_mrcepa0_ij, (N_det_ref,N_det_non_ref,N_states) ]
|
|
&BEGIN_PROVIDER [ double precision, delta_mrcepa0_ii, (N_det_ref,N_states) ]
|
|
use bitmasks
|
|
implicit none
|
|
|
|
integer :: i_state, i, i_I, J, k, degree, degree2, m, l, deg, ni
|
|
integer :: p1,p2,h1,h2,s1,s2, p1_,p2_,h1_,h2_,s1_,s2_, sortRefIdx(N_det_ref)
|
|
logical :: ok
|
|
double precision :: phase_iI, phase_Ik, phase_Jl, phase_IJ, phase_al, diI, hIi, hJi, delta_JI, dkI(1), HkI, ci_inv(1), dia_hla(1)
|
|
double precision :: contrib, contrib2, HIIi, HJk, wall
|
|
integer, dimension(0:2,2,2) :: exc_iI, exc_Ik, exc_IJ
|
|
integer(bit_kind) :: det_tmp(N_int, 2), made_hole(N_int,2), made_particle(N_int,2), myActive(N_int,2)
|
|
integer(bit_kind),allocatable :: sortRef(:,:,:)
|
|
integer, allocatable :: idx_sorted_bit(:)
|
|
integer, external :: get_index_in_psi_det_sorted_bit, searchDet
|
|
logical, external :: is_in_wavefunction, detEq
|
|
!double precision, external :: get_dij
|
|
integer :: II, blok
|
|
integer*8, save :: notf = 0
|
|
|
|
call wall_time(wall)
|
|
allocate(idx_sorted_bit(N_det), sortRef(N_int,2,N_det_ref))
|
|
|
|
sortRef(:,:,:) = det_ref_active(:,:,:)
|
|
call sort_det(sortRef, sortRefIdx, N_det_ref, N_int)
|
|
|
|
idx_sorted_bit(:) = -1
|
|
do i=1,N_det_non_ref
|
|
idx_sorted_bit(get_index_in_psi_det_sorted_bit(psi_non_ref(1,1,i), N_int)) = i
|
|
enddo
|
|
|
|
! To provide everything
|
|
contrib = dij(1, 1, 1)
|
|
|
|
do i_state = 1, N_states
|
|
delta_mrcepa0_ii(:,:) = 0d0
|
|
delta_mrcepa0_ij(:,:,:) = 0d0
|
|
|
|
!$OMP PARALLEL DO default(none) schedule(dynamic) shared(delta_mrcepa0_ij, delta_mrcepa0_ii) &
|
|
!$OMP private(m,i,II,J,k,degree,myActive,made_hole,made_particle,hjk,contrib,contrib2) &
|
|
!$OMP shared(active_sorb, psi_non_ref, psi_non_ref_coef, psi_ref, psi_ref_coef, cepa0_shortcut, det_cepa0_active) &
|
|
!$OMP shared(N_det_ref, N_det_non_ref,N_int,det_cepa0_idx,lambda_mrcc,det_ref_active, delta_cas) &
|
|
!$OMP shared(notf,i_state, sortRef, sortRefIdx, dij)
|
|
do blok=1,cepa0_shortcut(0)
|
|
do i=cepa0_shortcut(blok), cepa0_shortcut(blok+1)-1
|
|
do II=1,N_det_ref
|
|
call get_excitation_degree(psi_ref(1,1,II),psi_non_ref(1,1,det_cepa0_idx(i)),degree,N_int)
|
|
if (degree > 2 ) cycle
|
|
|
|
do ni=1,N_int
|
|
made_hole(ni,1) = iand(det_ref_active(ni,1,II), xor(det_cepa0_active(ni,1,i), det_ref_active(ni,1,II)))
|
|
made_hole(ni,2) = iand(det_ref_active(ni,2,II), xor(det_cepa0_active(ni,2,i), det_ref_active(ni,2,II)))
|
|
|
|
made_particle(ni,1) = iand(det_cepa0_active(ni,1,i), xor(det_cepa0_active(ni,1,i), det_ref_active(ni,1,II)))
|
|
made_particle(ni,2) = iand(det_cepa0_active(ni,2,i), xor(det_cepa0_active(ni,2,i), det_ref_active(ni,2,II)))
|
|
end do
|
|
|
|
|
|
kloop: do k=cepa0_shortcut(blok), cepa0_shortcut(blok+1)-1 !i
|
|
!if(lambda_mrcc(i_state, det_cepa0_idx(k)) == 0d0) cycle
|
|
|
|
do ni=1,N_int
|
|
if(iand(made_hole(ni,1), det_cepa0_active(ni,1,k)) /= 0) cycle kloop
|
|
if(iand(made_particle(ni,1), det_cepa0_active(ni,1,k)) /= made_particle(ni,1)) cycle kloop
|
|
if(iand(made_hole(ni,2), det_cepa0_active(ni,2,k)) /= 0) cycle kloop
|
|
if(iand(made_particle(ni,2), det_cepa0_active(ni,2,k)) /= made_particle(ni,2)) cycle kloop
|
|
end do
|
|
do ni=1,N_int
|
|
myActive(ni,1) = xor(det_cepa0_active(ni,1,k), made_hole(ni,1))
|
|
myActive(ni,1) = xor(myActive(ni,1), made_particle(ni,1))
|
|
myActive(ni,2) = xor(det_cepa0_active(ni,2,k), made_hole(ni,2))
|
|
myActive(ni,2) = xor(myActive(ni,2), made_particle(ni,2))
|
|
end do
|
|
|
|
j = searchDet(sortRef, myActive, N_det_ref, N_int)
|
|
if(j == -1) then
|
|
cycle
|
|
end if
|
|
j = sortRefIdx(j)
|
|
!$OMP ATOMIC
|
|
notf = notf+1
|
|
|
|
! call i_h_j(psi_non_ref(1,1,det_cepa0_idx(k)),psi_ref(1,1,J),N_int,HJk)
|
|
contrib = delta_cas(II, J, i_state) * dij(J, det_cepa0_idx(k), i_state)
|
|
|
|
if(dabs(psi_ref_coef(J,i_state)).ge.5.d-5) then
|
|
contrib2 = contrib / psi_ref_coef(J, i_state) * psi_non_ref_coef(det_cepa0_idx(i),i_state)
|
|
!$OMP ATOMIC
|
|
delta_mrcepa0_ii(J,i_state) -= contrib2
|
|
else
|
|
contrib = contrib * 0.5d0
|
|
end if
|
|
!$OMP ATOMIC
|
|
delta_mrcepa0_ij(J, det_cepa0_idx(i), i_state) += contrib
|
|
|
|
end do kloop
|
|
end do
|
|
end do
|
|
end do
|
|
!$OMP END PARALLEL DO
|
|
end do
|
|
deallocate(idx_sorted_bit)
|
|
call wall_time(wall)
|
|
print *, "cepa0", wall, notf
|
|
!stop
|
|
END_PROVIDER
|
|
|
|
|
|
BEGIN_PROVIDER [ double precision, delta_sub_ij, (N_det_ref,N_det_non_ref,N_states) ]
|
|
&BEGIN_PROVIDER [ double precision, delta_sub_ii, (N_det_ref, N_states) ]
|
|
use bitmasks
|
|
implicit none
|
|
|
|
integer :: i_state, i, i_I, J, k, degree, degree2, l, deg, ni
|
|
integer :: p1,p2,h1,h2,s1,s2, p1_,p2_,h1_,h2_,s1_,s2_
|
|
logical :: ok
|
|
double precision :: phase_Ji, phase_Ik, phase_Ii
|
|
double precision :: contrib, contrib2, delta_IJk, HJk, HIk, HIl
|
|
integer, dimension(0:2,2,2) :: exc_Ik, exc_Ji, exc_Ii
|
|
integer(bit_kind) :: det_tmp(N_int, 2), det_tmp2(N_int, 2)
|
|
integer, allocatable :: idx_sorted_bit(:)
|
|
integer, external :: get_index_in_psi_det_sorted_bit
|
|
|
|
integer :: II, blok
|
|
|
|
provide delta_cas lambda_mrcc
|
|
allocate(idx_sorted_bit(N_det))
|
|
idx_sorted_bit(:) = -1
|
|
do i=1,N_det_non_ref
|
|
idx_sorted_bit(get_index_in_psi_det_sorted_bit(psi_non_ref(1,1,i), N_int)) = i
|
|
enddo
|
|
|
|
do i_state = 1, N_states
|
|
delta_sub_ij(:,:,:) = 0d0
|
|
delta_sub_ii(:,:) = 0d0
|
|
|
|
provide mo_bielec_integrals_in_map
|
|
|
|
|
|
!$OMP PARALLEL DO default(none) schedule(dynamic,10) shared(delta_sub_ij, delta_sub_ii) &
|
|
!$OMP private(i, J, k, degree, degree2, l, deg, ni) &
|
|
!$OMP private(p1,p2,h1,h2,s1,s2, p1_,p2_,h1_,h2_,s1_,s2_) &
|
|
!$OMP private(ok, phase_Ji, phase_Ik, phase_Ii, contrib2, contrib, delta_IJk, HJk, HIk, HIl, exc_Ik, exc_Ji, exc_Ii) &
|
|
!$OMP private(det_tmp, det_tmp2, II, blok) &
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!$OMP shared(idx_sorted_bit, N_det_non_ref, N_det_ref, N_int, psi_non_ref, psi_non_ref_coef, psi_ref, psi_ref_coef) &
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|
!$OMP shared(i_state,lambda_mrcc, hf_bitmask, active_sorb)
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|
do i=1,N_det_non_ref
|
|
if(mod(i,1000) == 0) print *, i, "/", N_det_non_ref
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|
do J=1,N_det_ref
|
|
call get_excitation(psi_ref(1,1,J),psi_non_ref(1,1,i),exc_Ji,degree,phase_Ji,N_int)
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if(degree == -1) cycle
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|
|
|
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do II=1,N_det_ref
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call apply_excitation(psi_ref(1,1,II),exc_Ji,det_tmp,ok,N_int)
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|
|
|
if(.not. ok) cycle
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|
l = get_index_in_psi_det_sorted_bit(det_tmp, N_int)
|
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if(l == 0) cycle
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l = idx_sorted_bit(l)
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|
|
|
call i_h_j(psi_ref(1,1,II), det_tmp, N_int, HIl)
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|
|
|
do k=1,N_det_non_ref
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if(lambda_mrcc(i_state, k) == 0d0) cycle
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|
call get_excitation(psi_ref(1,1,II),psi_non_ref(1,1,k),exc_Ik,degree2,phase_Ik,N_int)
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|
|
|
det_tmp(:,:) = 0_bit_kind
|
|
det_tmp2(:,:) = 0_bit_kind
|
|
|
|
ok = .true.
|
|
do ni=1,N_int
|
|
det_tmp(ni,1) = iand(xor(HF_bitmask(ni,1), psi_non_ref(ni,1,k)), not(active_sorb(ni,1)))
|
|
det_tmp(ni,2) = iand(xor(HF_bitmask(ni,1), psi_non_ref(ni,1,i)), not(active_sorb(ni,1)))
|
|
ok = ok .and. (popcnt(det_tmp(ni,1)) + popcnt(det_tmp(ni,2)) == popcnt(xor(det_tmp(ni,1), det_tmp(ni,2))))
|
|
|
|
det_tmp(ni,1) = iand(xor(HF_bitmask(ni,2), psi_non_ref(ni,2,k)), not(active_sorb(ni,2)))
|
|
det_tmp(ni,2) = iand(xor(HF_bitmask(ni,2), psi_non_ref(ni,2,i)), not(active_sorb(ni,2)))
|
|
ok = ok .and. (popcnt(det_tmp(ni,1)) + popcnt(det_tmp(ni,2)) == popcnt(xor(det_tmp(ni,1), det_tmp(ni,2))))
|
|
end do
|
|
|
|
if(ok) cycle
|
|
|
|
|
|
call i_h_j(psi_ref(1,1,J), psi_non_ref(1,1,k), N_int, HJk)
|
|
call i_h_j(psi_ref(1,1,II), psi_non_ref(1,1,k), N_int, HIk)
|
|
if(HJk == 0) cycle
|
|
!assert HIk == 0
|
|
delta_IJk = HJk * HIk * lambda_mrcc(i_state, k)
|
|
call apply_excitation(psi_non_ref(1,1,i),exc_Ik,det_tmp,ok,N_int)
|
|
if(ok) cycle
|
|
contrib = delta_IJk * HIl * lambda_mrcc(i_state,l)
|
|
if(dabs(psi_ref_coef(II,i_state)).ge.5.d-5) then
|
|
contrib2 = contrib / psi_ref_coef(II, i_state) * psi_non_ref_coef(l,i_state)
|
|
!$OMP ATOMIC
|
|
delta_sub_ii(II,i_state) -= contrib2
|
|
else
|
|
contrib = contrib * 0.5d0
|
|
endif
|
|
!$OMP ATOMIC
|
|
delta_sub_ij(II, i, i_state) += contrib
|
|
end do
|
|
end do
|
|
end do
|
|
end do
|
|
!$OMP END PARALLEL DO
|
|
end do
|
|
deallocate(idx_sorted_bit)
|
|
END_PROVIDER
|
|
|
|
|
|
subroutine set_det_bit(det, p, s)
|
|
implicit none
|
|
integer(bit_kind),intent(inout) :: det(N_int, 2)
|
|
integer, intent(in) :: p, s
|
|
integer :: ni, pos
|
|
|
|
ni = (p-1)/bit_kind_size + 1
|
|
pos = mod(p-1, bit_kind_size)
|
|
det(ni,s) = ibset(det(ni,s), pos)
|
|
end subroutine
|
|
|
|
|
|
BEGIN_PROVIDER [ double precision, h_, (N_det_ref,N_det_non_ref) ]
|
|
implicit none
|
|
integer :: i,j
|
|
do i=1,N_det_ref
|
|
do j=1,N_det_non_ref
|
|
call i_h_j(psi_ref(1,1,i), psi_non_ref(1,1,j), N_int, h_(i,j))
|
|
end do
|
|
end do
|
|
END_PROVIDER
|
|
|
|
|
|
|
|
subroutine filter_tq(i_generator,n_selected,det_buffer,Nint,tq,N_tq,miniList,N_miniList)
|
|
|
|
use bitmasks
|
|
implicit none
|
|
|
|
integer, intent(in) :: i_generator,n_selected, Nint
|
|
|
|
integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected)
|
|
integer :: i,j,k,m
|
|
logical :: is_in_wavefunction
|
|
integer,allocatable :: degree(:)
|
|
integer,allocatable :: idx(:)
|
|
logical :: good
|
|
|
|
integer(bit_kind), intent(inout) :: tq(Nint,2,n_selected) !! intent(out)
|
|
integer, intent(out) :: N_tq
|
|
|
|
integer :: nt,ni
|
|
logical, external :: is_connected_to, is_generable
|
|
|
|
integer(bit_kind),intent(in) :: miniList(Nint,2,N_det_generators)
|
|
integer,intent(in) :: N_miniList
|
|
|
|
allocate(degree(psi_det_size))
|
|
allocate(idx(0:psi_det_size))
|
|
N_tq = 0
|
|
|
|
i_loop : do i=1,N_selected
|
|
do k=1, N_minilist
|
|
if(is_generable(miniList(1,1,k), det_buffer(1,1,i), Nint)) cycle i_loop
|
|
end do
|
|
|
|
! Select determinants that are triple or quadruple excitations
|
|
! from the ref
|
|
good = .True.
|
|
call get_excitation_degree_vector(psi_ref,det_buffer(1,1,i),degree,Nint,N_det_ref,idx)
|
|
!good=(idx(0) == 0) tant que degree > 2 pas retourné par get_excitation_degree_vector
|
|
do k=1,idx(0)
|
|
if (degree(k) < 3) then
|
|
good = .False.
|
|
exit
|
|
endif
|
|
enddo
|
|
if (good) then
|
|
if (.not. is_in_wavefunction(det_buffer(1,1,i),Nint)) then
|
|
N_tq += 1
|
|
do k=1,N_int
|
|
tq(k,1,N_tq) = det_buffer(k,1,i)
|
|
tq(k,2,N_tq) = det_buffer(k,2,i)
|
|
enddo
|
|
endif
|
|
endif
|
|
enddo i_loop
|
|
end
|
|
|
|
|
|
subroutine filter_tq_micro(i_generator,n_selected,det_buffer,Nint,tq,N_tq,microlist,ptr_microlist,N_microlist,key_mask)
|
|
|
|
use bitmasks
|
|
implicit none
|
|
|
|
integer, intent(in) :: i_generator,n_selected, Nint
|
|
|
|
integer(bit_kind), intent(in) :: det_buffer(Nint,2,n_selected)
|
|
integer :: i,j,k,m
|
|
logical :: is_in_wavefunction
|
|
integer,allocatable :: degree(:)
|
|
integer,allocatable :: idx(:)
|
|
logical :: good
|
|
|
|
integer(bit_kind), intent(inout) :: tq(Nint,2,n_selected) !! intent(out)
|
|
integer, intent(out) :: N_tq
|
|
|
|
integer :: nt,ni
|
|
logical, external :: is_connected_to, is_generable
|
|
|
|
integer(bit_kind),intent(in) :: microlist(Nint,2,*)
|
|
integer,intent(in) :: ptr_microlist(0:*)
|
|
integer,intent(in) :: N_microlist(0:*)
|
|
integer(bit_kind),intent(in) :: key_mask(Nint, 2)
|
|
|
|
integer :: mobiles(2), smallerlist
|
|
|
|
|
|
allocate(degree(psi_det_size))
|
|
allocate(idx(0:psi_det_size))
|
|
N_tq = 0
|
|
|
|
i_loop : do i=1,N_selected
|
|
call getMobiles(det_buffer(1,1,i), key_mask, mobiles, Nint)
|
|
if(N_microlist(mobiles(1)) < N_microlist(mobiles(2))) then
|
|
smallerlist = mobiles(1)
|
|
else
|
|
smallerlist = mobiles(2)
|
|
end if
|
|
|
|
if(N_microlist(smallerlist) > 0) then
|
|
do k=ptr_microlist(smallerlist), ptr_microlist(smallerlist)+N_microlist(smallerlist)-1
|
|
if(is_generable(microlist(1,1,k), det_buffer(1,1,i), Nint)) cycle i_loop
|
|
end do
|
|
end if
|
|
|
|
if(N_microlist(0) > 0) then
|
|
do k=1, N_microlist(0)
|
|
if(is_generable(microlist(1,1,k), det_buffer(1,1,i), Nint)) cycle i_loop
|
|
end do
|
|
end if
|
|
|
|
! Select determinants that are triple or quadruple excitations
|
|
! from the ref
|
|
good = .True.
|
|
call get_excitation_degree_vector(psi_ref,det_buffer(1,1,i),degree,Nint,N_det_ref,idx)
|
|
!good=(idx(0) == 0) tant que degree > 2 pas retourné par get_excitation_degree_vector
|
|
do k=1,idx(0)
|
|
if (degree(k) < 3) then
|
|
good = .False.
|
|
exit
|
|
endif
|
|
enddo
|
|
if (good) then
|
|
if (.not. is_in_wavefunction(det_buffer(1,1,i),Nint)) then
|
|
N_tq += 1
|
|
do k=1,N_int
|
|
tq(k,1,N_tq) = det_buffer(k,1,i)
|
|
tq(k,2,N_tq) = det_buffer(k,2,i)
|
|
enddo
|
|
endif
|
|
endif
|
|
enddo i_loop
|
|
end
|
|
|
|
|
|
|
|
|