mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-05 13:43:57 +01:00
335 lines
11 KiB
Fortran
335 lines
11 KiB
Fortran
use selection_types
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BEGIN_PROVIDER [ double precision, global_sum_alpha2, (N_states) ]
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&BEGIN_PROVIDER [ double precision, slave_sum_alpha2, (N_states, Nproc) ]
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global_sum_alpha2 = 0d0
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slave_sum_alpha2 = 0d0
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, fock_diag_tmp_, (2,mo_tot_num+1,Nproc) ]
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&BEGIN_PROVIDER [ integer, n_det_add ]
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&BEGIN_PROVIDER [ double precision, a_h_i, (N_det, Nproc) ]
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&BEGIN_PROVIDER [ double precision, a_s2_i, (N_det, Nproc) ]
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&BEGIN_PROVIDER [ type(selection_buffer), sb, (Nproc) ]
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&BEGIN_PROVIDER [ type(selection_buffer), global_sb ]
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&BEGIN_PROVIDER [ type(selection_buffer), mini_sb ]
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&BEGIN_PROVIDER [ double precision, N_det_increase_factor ]
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implicit none
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integer :: i
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N_det_increase_factor = 1d0
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n_det_add = max(1, int(float(N_det) * N_det_increase_factor))
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call create_selection_buffer(n_det_add, n_det_add*2, global_sb)
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call create_selection_buffer(n_det_add, n_det_add*2, mini_sb)
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do i=1,Nproc
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call create_selection_buffer(n_det_add, n_det_add*2, sb(i))
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end do
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a_h_i = 0d0
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a_s2_i = 0d0
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END_PROVIDER
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BEGIN_PROVIDER [ integer, N_dress_int_buffer ]
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&BEGIN_PROVIDER [ integer, N_dress_double_buffer ]
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&BEGIN_PROVIDER [ integer, N_dress_det_buffer ]
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implicit none
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N_dress_int_buffer = 1
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N_dress_double_buffer = n_det_add+N_states
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N_dress_det_buffer = n_det_add
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END_PROVIDER
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subroutine generator_done(i_gen, int_buf, double_buf, det_buf, N_buf, iproc)
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implicit none
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integer, intent(in) :: i_gen, iproc
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integer, intent(out) :: int_buf(N_dress_int_buffer), N_buf(3)
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double precision, intent(out) :: double_buf(N_dress_double_buffer)
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integer(bit_kind), intent(out) :: det_buf(N_int, 2, N_dress_det_buffer)
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integer :: i
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call sort_selection_buffer(sb(iproc))
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if(sb(iproc)%cur > 0) then
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!$OMP CRITICAL
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call merge_selection_buffers(sb(iproc), mini_sb)
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!call sort_selection_buffer(mini_sb)
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do i=1,Nproc
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mini_sb%mini = min(sb(i)%mini, mini_sb%mini)
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end do
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do i=1,Nproc
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sb(i)%mini = mini_sb%mini
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end do
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!$OMP END CRITICAL
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end if
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call truncate_to_mini(sb(iproc))
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det_buf(:,:,:sb(iproc)%cur) = sb(iproc)%det(:,:,:sb(iproc)%cur)
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double_buf(:sb(iproc)%cur) = sb(iproc)%val(:sb(iproc)%cur)
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double_buf(sb(iproc)%cur+1:sb(iproc)%cur+N_states) = slave_sum_alpha2(:,iproc)
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N_buf(1) = 1
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N_buf(2) = sb(iproc)%cur+N_states
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N_buf(3) = sb(iproc)%cur
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sb(iproc)%cur = 0
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slave_sum_alpha2(:,iproc) = 0d0
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end subroutine
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subroutine generator_start(i_gen, iproc)
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implicit none
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integer, intent(in) :: i_gen, iproc
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integer :: i
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call build_fock_tmp(fock_diag_tmp_(1,1,iproc),psi_det_generators(1,1,i_gen),N_int)
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end subroutine
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subroutine dress_pulled(ind, int_buf, double_buf, det_buf, N_buf)
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use bitmasks
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implicit none
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integer, intent(in) :: ind, N_buf(3)
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integer, intent(in) :: int_buf(*)
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double precision, intent(in) :: double_buf(*)
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integer(bit_kind), intent(in) :: det_buf(N_int,2,*)
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integer :: i
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do i=1,N_buf(3)
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call add_to_selection_buffer(global_sb, det_buf(1,1,i), double_buf(i))
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end do
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if(N_buf(3) + N_states /= N_buf(2)) stop "buf size"
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!$OMP CRITICAL
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global_sum_alpha2(:) += double_buf(N_buf(3)+1:N_buf(2))
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!$OMP END CRITICAL
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end subroutine
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subroutine delta_ij_done()
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use bitmasks
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implicit none
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integer :: i, old_det_gen
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integer(bit_kind), allocatable :: old_generators(:,:,:)
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allocate(old_generators(N_int, 2, N_det_generators))
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old_generators(:,:,:) = psi_det_generators(:,:,:N_det_generators)
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old_det_gen = N_det_generators
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call sort_selection_buffer(global_sb)
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call fill_H_apply_buffer_no_selection(global_sb%cur,global_sb%det,N_int,0)
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call copy_H_apply_buffer_to_wf()
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if (s2_eig.or.(N_states > 1) ) then
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call make_s2_eigenfunction
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endif
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call undress_with_alpha(old_generators, old_det_gen, psi_det(1,1,N_det_delta_ij+1), N_det-N_det_delta_ij)
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call save_wavefunction
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end subroutine
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subroutine undress_with_alpha(old_generators, old_det_gen, alpha, n_alpha)
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use bitmasks
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implicit none
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integer(bit_kind), intent(in) :: alpha(N_int,2,n_alpha)
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integer, intent(in) :: n_alpha
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integer, allocatable :: minilist(:)
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integer(bit_kind), allocatable :: det_minilist(:,:,:)
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double precision, allocatable :: delta_ij_loc(:,:,:,:)
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integer :: exc(0:2,2,2), h1, h2, p1, p2, s1, s2
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integer :: i, j, k, ex, n_minilist, iproc, degree
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double precision :: haa, contrib, phase, c_alpha(N_states,Nproc), s_c_alpha(N_states)
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logical :: ok
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integer, external :: omp_get_thread_num
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integer,intent(in) :: old_det_gen
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integer(bit_kind), intent(in) :: old_generators(N_int, 2, old_det_gen)
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allocate(minilist(N_det_delta_ij), det_minilist(N_int, 2, N_det_delta_ij), delta_ij_loc(N_states, N_det_delta_ij, 2, Nproc))
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c_alpha = 0d0
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delta_ij_loc = 0d0
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!$OMP PARALLEL DO DEFAULT(SHARED) SCHEDULE(STATIC) PRIVATE(i, j, iproc, n_minilist, ex) &
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!$OMP PRIVATE(det_minilist, minilist, haa, contrib, s_c_alpha) &
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!$OMP PRIVATE(exc, h1, h2, p1, p2, s1, s2, phase, degree, ok)
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do i=n_alpha,1,-1
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iproc = omp_get_thread_num()+1
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if(mod(i,10000) == 0) print *, "UNDRESSING", i, "/", n_alpha, iproc
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n_minilist = 0
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ok = .false.
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do j=1, old_det_gen
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call get_excitation_degree(alpha(1,1,i), old_generators(1,1,j), ex, N_int)
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if(ex <= 2) then
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call get_excitation(old_generators(1,1,j), alpha(1,1,i), exc,degree,phase,N_int)
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call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
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ok = (mo_class(h1)(1:1) == 'A' .or. mo_class(h1)(1:1) == 'I') .and. &
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(mo_class(p1)(1:1) == 'A' .or. mo_class(p1)(1:1) == 'V')
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if(ok .and. degree == 2) then
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ok = (mo_class(h2)(1:1) == 'A' .or. mo_class(h2)(1:1) == 'I') .and. &
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(mo_class(p2)(1:1) == 'A' .or. mo_class(p2)(1:1) == 'V')
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end if
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if(ok) exit
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end if
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end do
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if(.not. ok) cycle
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do j=1, N_det_delta_ij
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call get_excitation_degree(alpha(1,1,i), psi_det(1,1,j), ex, N_int)
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if(ex <= 2) then
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n_minilist += 1
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det_minilist(:,:,n_minilist) = psi_det(:,:,j)
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minilist(n_minilist) = j
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end if
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end do
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call i_h_j(alpha(1,1,i), alpha(1,1,i), N_int, haa)
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call dress_with_alpha_(N_states, N_det_delta_ij, N_int, delta_ij_loc(1,1,1,iproc), &
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minilist, det_minilist, n_minilist, alpha(1,1,i), haa, contrib, s_c_alpha, iproc)
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c_alpha(:,iproc) += s_c_alpha(:)**2
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end do
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!$OMP END PARALLEL DO
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do i=2,Nproc
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delta_ij_loc(:,:,:,1) += delta_ij_loc(:,:,:,i)
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c_alpha(:,1) += c_alpha(:,i)
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end do
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delta_ij_tmp(:,:,1) -= delta_ij_loc(:,:,1,1)
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delta_ij_tmp(:,:,2) -= delta_ij_loc(:,:,2,1)
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!print *, "SUM ALPHA2 PRE", global_sum_alpha2
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!global_sum_alpha2(:) -= c_alpha(:,1)
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print *, "SUM C_ALPHA^2 =", global_sum_alpha2(:)
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!print *, "*** DRESSINS DIVIDED BY 1+SUM C_ALPHA^2 ***"
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!do i=1,N_states
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! delta_ij_tmp(i,:,:) = delta_ij_tmp(i,:,:) / (1d0 + global_sum_alpha2(i))
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!end do
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global_sum_alpha2 = 0d0
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end subroutine
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subroutine dress_with_alpha_(Nstates,Ndet,Nint,delta_ij_loc,minilist, det_minilist, n_minilist, alpha, haa, contrib, c_alpha, iproc)
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use bitmasks
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implicit none
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BEGIN_DOC
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!delta_ij_loc(:,:,1) : dressing column for H
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!delta_ij_loc(:,:,2) : dressing column for S2
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!minilist : indices of determinants connected to alpha ( in psi_det )
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!n_minilist : size of minilist
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!alpha : alpha determinant
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END_DOC
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integer, intent(in) :: Nint, Ndet, Nstates, n_minilist, iproc
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integer(bit_kind), intent(in) :: alpha(Nint,2), det_minilist(Nint, 2, n_minilist)
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integer,intent(in) :: minilist(n_minilist)
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double precision, intent(inout) :: delta_ij_loc(Nstates,N_det,2)
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double precision, intent(out) :: contrib, c_alpha(N_states)
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double precision,intent(in) :: haa
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double precision :: hij, sij
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double precision, external :: diag_H_mat_elem_fock
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integer :: i,j,k,l,m, l_sd
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double precision :: hdress, sdress
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double precision :: de, a_h_psi(Nstates)
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a_h_psi = 0d0
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do l_sd=1,n_minilist
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call i_h_j_s2(alpha,det_minilist(1,1,l_sd),N_int,hij, sij)
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a_h_i(l_sd, iproc) = hij
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a_s2_i(l_sd, iproc) = sij
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do i=1,Nstates
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a_h_psi(i) += hij * psi_coef(minilist(l_sd), i)
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end do
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end do
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contrib = 0d0
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do i=1,Nstates
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de = E0_denominator(i) - haa
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if(DABS(de) < 1D-5) cycle
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c_alpha(i) = a_h_psi(i) / de
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contrib = min(contrib, c_alpha(i) * a_h_psi(i))
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do l_sd=1,n_minilist
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hdress = c_alpha(i) * a_h_i(l_sd, iproc)
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sdress = c_alpha(i) * a_s2_i(l_sd, iproc)
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!if(c_alpha(i) * a_s2_i(l_sd, iproc) > 1d-1) then
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! call debug_det(det_minilist(1,1,l_sd), N_int)
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! call debug_det(alpha,N_int)
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!end if
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delta_ij_loc(i, minilist(l_sd), 1) += hdress
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delta_ij_loc(i, minilist(l_sd), 2) += sdress
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end do
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end do
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end subroutine
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subroutine dress_with_alpha_buffer(Nstates,Ndet,Nint,delta_ij_loc, i_gen, minilist, det_minilist, n_minilist, alpha, iproc)
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use bitmasks
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implicit none
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BEGIN_DOC
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!delta_ij_loc(:,:,1) : dressing column for H
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!delta_ij_loc(:,:,2) : dressing column for S2
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!i_gen : generator index in psi_det_generators
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!minilist : indices of determinants connected to alpha ( in psi_det )
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!n_minilist : size of minilist
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!alpha : alpha determinant
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END_DOC
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integer, intent(in) :: Nint, Ndet, Nstates, n_minilist, iproc, i_gen
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integer(bit_kind), intent(in) :: alpha(Nint,2), det_minilist(Nint, 2, n_minilist)
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integer,intent(in) :: minilist(n_minilist)
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double precision, intent(inout) :: delta_ij_loc(Nstates,N_det,2)
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double precision, external :: diag_H_mat_elem_fock
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double precision :: haa, contrib, c_alpha(N_states)
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haa = diag_H_mat_elem_fock(psi_det_generators(1,1,i_gen),alpha,fock_diag_tmp_(1,1,iproc),N_int)
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call dress_with_alpha_(Nstates, Ndet, Nint, delta_ij_loc, minilist, det_minilist, n_minilist, alpha, haa, contrib, c_alpha, iproc)
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slave_sum_alpha2(:,iproc) += c_alpha(:)**2
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if(contrib < sb(iproc)%mini) then
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call add_to_selection_buffer(sb(iproc), alpha, contrib)
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end if
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end subroutine
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BEGIN_PROVIDER [ logical, initialize_E0_denominator ]
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implicit none
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BEGIN_DOC
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! If true, initialize pt2_E0_denominator
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END_DOC
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initialize_E0_denominator = .True.
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, E0_denominator, (N_states) ]
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implicit none
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BEGIN_DOC
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! E0 in the denominator of the PT2
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END_DOC
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if (initialize_E0_denominator) then
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if (h0_type == "EN") then
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E0_denominator(1:N_states) = psi_energy(1:N_states)
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else if (h0_type == "Barycentric") then
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E0_denominator(1:N_states) = barycentric_electronic_energy(1:N_states)
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else
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print *, h0_type, ' not implemented'
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stop
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endif
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else
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E0_denominator = -huge(1.d0)
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endif
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END_PROVIDER
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