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https://github.com/LCPQ/quantum_package
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PQ leaves in alpha_factory - with duplicate determinants
This commit is contained in:
Yann Garniron
parent
9e317da0cb
commit
a828a1c5c8
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@ -2,33 +2,6 @@ use bitmasks
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subroutine get_mask_phase(det, phasemask)
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use bitmasks
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implicit none
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integer(bit_kind), intent(in) :: det(N_int, 2)
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integer, intent(out) :: phasemask(2,N_int*bit_kind_size)
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integer :: s, ni, i
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logical :: change
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phasemask = 0_1
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do s=1,2
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change = .false.
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do ni=1,N_int
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do i=0,bit_kind_size-1
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if(BTEST(det(ni, s), i)) then
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change = .not. change
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endif
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if(change) then
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phasemask(s, ishft(ni-1,bit_kind_shift) + i + 1) = 1_1
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endif
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end do
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end do
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end do
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end subroutine
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subroutine alpha_callback(delta_ij_loc, i_generator, subset)
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use bitmasks
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implicit none
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@ -65,17 +38,17 @@ subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, bitmask_index
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integer(bit_kind), allocatable :: minilist(:, :, :), fullminilist(:, :, :)
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logical, allocatable :: banned(:,:,:), bannedOrb(:,:)
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integer, allocatable :: counted(:,:), countedOrb(:,:)
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integer :: countedGlob
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integer :: countedGlob, siz, lsiz
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double precision, allocatable :: mat(:,:,:)
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integer, allocatable :: indexes_end(:,:), indexes(:,:)
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logical :: monoAdo, monoBdo
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integer :: maskInd
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integer(bit_kind), allocatable:: preinteresting_det(:,:,:)
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integer(bit_kind),allocatable :: abuf(:,:,:)
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integer ,allocatable :: abuf(:), labuf(:)
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allocate(abuf(N_int, 2, mo_tot_num**2))
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allocate(abuf(N_det*6), labuf(N_det))
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allocate(preinteresting_det(N_int,2,N_det))
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PROVIDE fragment_count
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@ -164,7 +137,7 @@ subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, bitmask_index
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negMask(i,1) = not(psi_det_generators(i,1,i_generator))
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negMask(i,2) = not(psi_det_generators(i,2,i_generator))
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end do
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if(psi_det_generators(1,1,i_generator) /= psi_det_sorted(1,1,i_generator)) stop "gen <> sorted"
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do k=1,nmax
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i = indices(k)
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mobMask(1,1) = iand(negMask(1,1), psi_det_sorted(1,1,i))
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@ -195,7 +168,8 @@ subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, bitmask_index
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allocate(minilist(N_int, 2, N_det_selectors), fullminilist(N_int, 2, N_det))
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allocate(banned(mo_tot_num, mo_tot_num,2), bannedOrb(mo_tot_num, 2))
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allocate(counted(mo_tot_num, mo_tot_num), countedOrb(mo_tot_num, 2))
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allocate (mat(N_states, mo_tot_num, mo_tot_num))
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allocate (indexes(0:mo_tot_num, 0:mo_tot_num))
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allocate (indexes_end(0:mo_tot_num, 0:mo_tot_num))
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maskInd = -1
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integer :: nb_count
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do s1=1,2
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@ -354,8 +328,21 @@ subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, bitmask_index
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if(fullMatch) cycle
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call count_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, countedGlob, countedOrb, counted, interesting)
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call splash_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, countedGlob, countedOrb, counted, interesting)
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!call create_alpha_buffer(i_generator, sp, h1, h2, bannedOrb, banned, abuf, n)
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call create_indexes(countedGlob, countedOrb, counted, indexes, siz)
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indexes_end = indexes
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if(siz > size(abuf)) stop "buffer too small in alpha_factory"
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abuf = 0
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call splash_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, indexes_end, abuf, interesting)
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indexes_end(:,:) -= 1
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do i=1,siz
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if(abuf(i) < 1 .or. abuf(i) > N_det) stop "foireous abuf"
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end do
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!print *, "IND1", indexes(1,:)
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!print *, "IND2", indexes_end(1,:)
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!stop
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call alpha_callback_mask(delta_ij_loc, sp, mask, bannedOrb, banned, indexes, indexes_end, abuf, siz)
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!call dress_with_alpha_buffer(delta_ij_loc, minilist, interesting(0), abuf, n)
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end if
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@ -367,6 +354,119 @@ subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, bitmask_index
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end subroutine
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subroutine alpha_callback_mask(delta_ij_loc, sp, mask, bannedOrb, banned, indexes, indexes_end, abuf, siz)
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use bitmasks
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implicit none
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double precision,intent(inout) :: delta_ij_loc(N_states,N_det,2)
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integer, intent(in) :: sp, indexes(0:mo_tot_num, 0:mo_tot_num), siz
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integer, intent(in) :: indexes_end(0:mo_tot_num, 0:mo_tot_num), abuf(*)
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logical, intent(in) :: bannedOrb(mo_tot_num,2), banned(mo_tot_num, mo_tot_num)
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integer(bit_kind), intent(in) :: mask(N_int, 2)
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integer(bit_kind) :: alpha(N_int, 2, 1)
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integer, allocatable :: labuf(:)
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logical :: ok
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integer :: i,j,s,st1,st2,st3,st4
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integer :: lindex(mo_tot_num,2), lindex_end(mo_tot_num, 2)
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integer :: s1, s2, stamo
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allocate(labuf(N_det))
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st1 = indexes_end(0,0)
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if(st1 > 0) labuf(:st1) = abuf(:st1)
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st1 += 1
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if(sp == 3) then
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s1 = 1
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s2 = 2
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lindex(:, 1) = indexes(1:,0)
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lindex_end(:,1) = indexes_end(1:,0)
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lindex(:, 2) = indexes(0, 1:)
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lindex_end(:, 2) = indexes_end(0, 1:)
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else if(sp == 2) then
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s1 = 2
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s2 = 2
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!lindex(:, 1) = indexes(0, 1:)
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!lindex_end(:,1) = indexes_end(0, 1:)
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lindex(:, 2) = indexes(0, 1:)
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lindex_end(:, 2) = indexes_end(0, 1:)
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else if(sp == 1) then
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s1 = 1
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s2 = 1
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lindex(:, 1) = indexes(1:, 0)
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lindex_end(:,1) = indexes_end(1:, 0)
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!lindex(:, 2) = indexes(1:, 0)
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!lindex_end(:, 2) = indexes_end(1:, 0)
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end if
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do i=1,mo_tot_num
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if(bannedOrb(i,s1)) cycle
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if(lindex(i,s1) /= 0) then
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st2 = st1 + 1 + lindex_end(i,s1)-lindex(i,s1)
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labuf(st1:st2-1) = abuf(lindex(i,s1):lindex_end(i,s1))
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else
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st2 = st1
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end if
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if(sp == 3) then
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stamo = 1
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else
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stamo = i+1
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end if
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do j=stamo,mo_tot_num
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if(bannedOrb(j,s2) .or. banned(i,j)) cycle
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if(lindex(j,s2) /= 0) then
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st3 = st2 + 1 + lindex_end(j,s2)-lindex(j,s2)
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labuf(st2:st3-1) = abuf(lindex(j,s2):lindex_end(j,s2))
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else
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st3 = st2
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end if
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if(indexes(i,j) /= 0) then
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st4 = st3 + 1 + indexes_end(i,j)-indexes(i,j)
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labuf(st3:st4-1) = abuf(indexes(i,j):indexes_end(i,j))
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else
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st4 = st3
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end if
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!APPLY PART
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if(st4 > 1) then
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call apply_particles(mask, s1, i, s2, j, alpha(1,1,1), ok, N_int)
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if(.not. ok) stop "non existing alpha......"
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!print *, "willcall", st4-1, size(labuf)
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call dress_with_alpha_buffer(delta_ij_loc, labuf, st4-1, alpha, 1)
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!call dress_with_alpha_buffer(delta_ij_loc, abuf, siz, alpha, 1)
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end if
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end do
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end do
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end subroutine
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subroutine create_indexes(countedGlob, countedOrb, counted, indexes, siz)
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use bitmasks
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implicit none
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integer, intent(in) :: countedGlob, countedOrb(mo_tot_num,2), counted(mo_tot_num, mo_tot_num)
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integer, intent(out) :: indexes(0:mo_tot_num, 0:mo_tot_num), siz
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integer :: tmp, i, j
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indexes(0, 0) = countedGlob
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indexes(0, 1:) = countedOrb(:, 2)
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indexes(1:, 0) = countedOrb(:, 1)
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indexes(1:, 1:) = counted(:,:)
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siz = 1
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do i=0, mo_tot_num
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do j=0, mo_tot_num
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if(indexes(i,j) == 0) cycle
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tmp = indexes(i,j)
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indexes(i,j) = siz
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siz += tmp
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end do
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end do
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siz -= 1
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end subroutine
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subroutine count_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, countedGlob, countedOrb, counted, interesting)
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@ -484,29 +584,11 @@ subroutine count_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, countedGlob,
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if(sp /= 3) then
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countedOrb(:, mod(sp, 2)+1) = 0
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end if
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! USELESS?
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!do j=1,2
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! do i=1,mo_tot_num
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! if(bannedOrb(i, j)) then
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! countedOrb(i, j) = 0
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! if(sp == 3 .and. j == 1) then
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! counted(i, :) = 0
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! else if(sp == 3 .and. j == 2) then
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! counted(:, i) = 0
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! else if(j == sp) then
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! counted(i,:) = 0
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! counted(:,i) = 0
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! end if
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! end if
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! end do
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!end do
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end
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!subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, interesting)
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subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, countedGlob, countedOrb, counted, interesting)
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subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, indexes, abuf, interesting)
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use bitmasks
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implicit none
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@ -514,14 +596,12 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, countedGlob
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integer, intent(in) :: interesting(0:N_sel)
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integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N_sel)
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logical, intent(inout) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num, 2)
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integer, intent(inout) :: countedGlob, countedOrb(mo_tot_num, 2), counted(mo_tot_num, mo_tot_num)
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integer :: counted2(mo_tot_num, mo_tot_num), countedOrb2(mo_tot_num, 2)
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integer, intent(inout) :: indexes(0:mo_tot_num, 0:mo_tot_num)
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integer, intent(inout) :: abuf(*)
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integer :: i, ii, j, k, l, h(0:2,2), p(0:4,2), nt, s
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integer(bit_kind) :: perMask(N_int, 2), mobMask(N_int, 2), negMask(N_int, 2)
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integer :: phasemask(2,N_int*bit_kind_size)
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counted2 = counted
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countedOrb2 = countedOrb
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PROVIDE psi_selectors_coef_transp
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do i=1,N_int
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negMask(i,1) = not(mask(i,1))
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@ -565,62 +645,33 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, countedGlob
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call bitstring_to_list_in_selection(perMask(1,2), h(1,2), h(0,2), N_int)
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if (interesting(i) >= i_gen) then
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!call get_mask_phase(psi_det_sorted(1,1,interesting(i)), phasemask)
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if(nt == 4) then
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call get_d2(det(1,1,i), phasemask, bannedOrb, banned, counted, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
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call get_d2(interesting(i), det(1,1,i), banned, bannedOrb, indexes, abuf, mask, h, p, sp)
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else if(nt == 3) then
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call get_d1(det(1,1,i), phasemask, bannedOrb, banned, counted, countedOrb, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
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call get_d1(interesting(i), det(1,1,i), banned, bannedOrb, indexes, abuf, mask, h, p, sp)
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else
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countedGlob -= 1
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!call get_d0(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
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end if
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!else
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! if(nt == 4) call past_d2(banned, p, sp)
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! if(nt == 3) call past_d1(bannedOrb, p)
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end if
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end do
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if(countedGlob /= 0) stop "nonul glob"
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do s=1,2
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do i=1,mo_tot_num
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if(countedOrb(i, s) /= 0) then
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print *, "COUNTEDORB", sp, s, bannedOrb(i,s), countedOrb2(i, s), countedOrb(i, s)
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!stop "COUNERe"
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end if
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end do
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end do
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do i=1,mo_tot_num
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do j=1,mo_tot_num
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if(counted2(i,j) /= 0) then
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if(counted(i,j) /= 0) then
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print *, counted(i,j)
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stop "nonul"
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end if
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else
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if(counted(i,j) /= 0) then
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print *, counted2(i,j), counted(i,j)
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stop "UNCOUNTED"
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if(abuf(indexes(0,0)) /= 0) stop "noz"
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abuf(indexes(0,0)) = interesting(i)
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indexes(0,0) += 1
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end if
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end if
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end do
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end do
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end subroutine
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subroutine get_d2(gen, phasemask, bannedOrb, banned, counted, mask, h, p, sp, coefs)
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subroutine get_d2(i_gen, gen, banned, bannedOrb, indexes, abuf, mask, h, p, sp)
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use bitmasks
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implicit none
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integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2)
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integer, intent(in) :: phasemask(2,N_int*bit_kind_size)
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integer, intent(inout) :: abuf(*)
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integer, intent(in) :: i_gen
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logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num,2)
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double precision, intent(in) :: coefs(N_states)
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integer, intent(inout) :: counted(mo_tot_num, mo_tot_num)
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integer, intent(inout) :: indexes(0:mo_tot_num, 0:mo_tot_num)
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integer, intent(in) :: h(0:2,2), p(0:4,2), sp
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double precision, external :: get_phase_bi, mo_bielec_integral
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!double precision, external :: get_phase_bi
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double precision, external :: mo_bielec_integral
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integer :: i, j, tip, ma, mi, puti, putj
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integer :: h1, h2, p1, p2, i1, i2
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@ -631,6 +682,7 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, counted, mask, h, p, sp, co
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integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/))
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integer :: bant
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integer :: phasemask(2,N_int*bit_kind_size)
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bant = 1
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tip = p(0,1) * p(0,2)
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@ -655,11 +707,15 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, counted, mask, h, p, sp, co
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h1 = h(1, ma)
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h2 = h(2, ma)
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hij = (mo_bielec_integral(p1, p2, h1, h2) - mo_bielec_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2)
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!hij = (mo_bielec_integral(p1, p2, h1, h2) - mo_bielec_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2)
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if(ma == 1) then
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counted(putj, puti) -= 1!coefs(:) * hij
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if(abuf(indexes(putj,puti)) /= 0) stop "noz"
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abuf(indexes(putj, puti)) = i_gen
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indexes(putj, puti) += 1
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else
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counted(puti, putj) -= 1!coefs(:) * hij
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if(abuf(indexes(puti,putj)) /= 0) stop "noz"
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abuf(indexes(puti, putj)) = i_gen
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indexes(puti, putj) += 1
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end if
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end do
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else
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@ -674,8 +730,11 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, counted, mask, h, p, sp, co
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if(banned(puti,putj,bant)) cycle
|
||||
p1 = p(turn2(i), 1)
|
||||
|
||||
hij = mo_bielec_integral(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2)
|
||||
counted(puti, putj) -= 1!coefs(:) * hij
|
||||
!hij = mo_bielec_integral(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2)
|
||||
|
||||
if(abuf(indexes(puti,putj)) /= 0) stop "noz"
|
||||
abuf(indexes(puti, putj)) = i_gen
|
||||
indexes(puti, putj) += 1
|
||||
end do
|
||||
end do
|
||||
end if
|
||||
|
|
@ -694,8 +753,10 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, counted, mask, h, p, sp, co
|
|||
i2 = turn2d(2, i, j)
|
||||
p1 = p(i1, ma)
|
||||
p2 = p(i2, ma)
|
||||
hij = (mo_bielec_integral(p1, p2, h1, h2) - mo_bielec_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2)
|
||||
counted(puti, putj) -= 1!coefs(:) * hij
|
||||
!hij = (mo_bielec_integral(p1, p2, h1, h2) - mo_bielec_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2)
|
||||
if(abuf(indexes(puti,putj)) /= 0) stop "noz"
|
||||
abuf(indexes(puti, putj)) = i_gen
|
||||
indexes(puti, putj) += 1
|
||||
end do
|
||||
end do
|
||||
else if(tip == 3) then
|
||||
|
|
@ -708,8 +769,10 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, counted, mask, h, p, sp, co
|
|||
if(banned(puti,putj,1)) cycle
|
||||
p2 = p(i, ma)
|
||||
|
||||
hij = mo_bielec_integral(p1, p2, h1, h2) * get_phase_bi(phasemask, mi, ma, h1, p1, h2, p2)
|
||||
counted(min(puti, putj), max(puti, putj)) -= 1!coefs(:) * hij
|
||||
!hij = mo_bielec_integral(p1, p2, h1, h2) * get_phase_bi(phasemask, mi, ma, h1, p1, h2, p2)
|
||||
if(abuf(indexes( min(puti, putj), max(puti, putj)) ) /= 0) stop "noz"
|
||||
abuf(indexes(min(puti, putj), max(puti, putj))) = i_gen
|
||||
indexes(min(puti, putj), max(puti, putj)) += 1
|
||||
end do
|
||||
else ! tip == 4
|
||||
puti = p(1, sp)
|
||||
|
|
@ -719,28 +782,31 @@ subroutine get_d2(gen, phasemask, bannedOrb, banned, counted, mask, h, p, sp, co
|
|||
p2 = p(2, mi)
|
||||
h1 = h(1, mi)
|
||||
h2 = h(2, mi)
|
||||
hij = (mo_bielec_integral(p1, p2, h1, h2) - mo_bielec_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2)
|
||||
counted(puti, putj) -= 1!coefs(:) * hij
|
||||
!hij = (mo_bielec_integral(p1, p2, h1, h2) - mo_bielec_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2)
|
||||
|
||||
if(abuf(indexes(puti,putj)) /= 0) stop "noz"
|
||||
abuf(indexes(puti, putj)) = i_gen
|
||||
indexes(puti, putj) += 1
|
||||
end if
|
||||
end if
|
||||
end if
|
||||
end
|
||||
|
||||
|
||||
subroutine get_d1(gen, phasemask, bannedOrb, banned, counted, countedOrb, mask, h, p, sp, coefs)
|
||||
subroutine get_d1(i_gen, gen, banned, bannedOrb, indexes, abuf, mask, h, p, sp)
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
||||
integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2)
|
||||
integer,intent(in) :: phasemask(2,N_int*bit_kind_size)
|
||||
integer, intent(inout) :: abuf(*)
|
||||
integer,intent(in) :: i_gen
|
||||
logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num,2)
|
||||
integer(bit_kind) :: det(N_int, 2)
|
||||
double precision, intent(in) :: coefs(N_states)
|
||||
integer, intent(inout) :: counted(mo_tot_num, mo_tot_num)
|
||||
integer, intent(inout) :: countedOrb(mo_tot_num, 2)
|
||||
integer, intent(inout) :: indexes(0:mo_tot_num, 0:mo_tot_num)
|
||||
integer, intent(in) :: h(0:2,2), p(0:4,2), sp
|
||||
double precision :: hij, tmp_row(N_states, mo_tot_num), tmp_row2(N_states, mo_tot_num)
|
||||
double precision, external :: get_phase_bi, mo_bielec_integral
|
||||
!double precision, external :: get_phase_bi
|
||||
double precision, external :: mo_bielec_integral
|
||||
logical :: ok
|
||||
|
||||
logical, allocatable :: lbanned(:,:)
|
||||
|
|
@ -751,6 +817,7 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, counted, countedOrb, mask,
|
|||
integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/))
|
||||
|
||||
integer :: bant
|
||||
integer :: phasemask(2,N_int*bit_kind_size)
|
||||
|
||||
|
||||
allocate (lbanned(mo_tot_num, 2))
|
||||
|
|
@ -777,24 +844,30 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, counted, countedOrb, mask,
|
|||
p1 = p(1,ma)
|
||||
p2 = p(2,ma)
|
||||
if(.not. bannedOrb(puti, mi)) then
|
||||
tmp_row = 0d0
|
||||
do putj=1, hfix-1
|
||||
if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle
|
||||
hij = (mo_bielec_integral(p1, p2, putj, hfix)-mo_bielec_integral(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2)
|
||||
tmp_row(1:N_states,putj) += hij * coefs(1:N_states)
|
||||
end do
|
||||
do putj=hfix+1, mo_tot_num
|
||||
if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle
|
||||
hij = (mo_bielec_integral(p1, p2, hfix, putj)-mo_bielec_integral(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2)
|
||||
tmp_row(1:N_states,putj) += hij * coefs(1:N_states)
|
||||
end do
|
||||
!tmp_row = 0d0
|
||||
!do putj=1, hfix-1
|
||||
! if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle
|
||||
! hij = (mo_bielec_integral(p1, p2, putj, hfix)-mo_bielec_integral(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2)
|
||||
! tmp_row(1:N_states,putj) += hij * coefs(1:N_states)
|
||||
!end do
|
||||
!do putj=hfix+1, mo_tot_num
|
||||
! if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle
|
||||
! hij = (mo_bielec_integral(p1, p2, hfix, putj)-mo_bielec_integral(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2)
|
||||
! tmp_row(1:N_states,putj) += hij * coefs(1:N_states)
|
||||
!end do
|
||||
|
||||
if(ma == 1) then
|
||||
!mat(1:N_states,1:mo_tot_num,puti) += tmp_row(1:N_states,1:mo_tot_num)
|
||||
countedOrb(puti, 2) -= 1
|
||||
if(abuf(indexes(0,puti)) /= 0) stop "noz"
|
||||
abuf(indexes(0, puti)) = i_gen
|
||||
indexes(0, puti) += 1
|
||||
!countedOrb(puti, 2) -= 1
|
||||
else
|
||||
!mat(1:N_states,puti,1:mo_tot_num) += tmp_row(1:N_states,1:mo_tot_num)
|
||||
countedOrb(puti, 1) -= 1
|
||||
if(abuf(indexes(puti,0)) /= 0) stop "noz"
|
||||
abuf(indexes(puti, 0)) = i_gen
|
||||
indexes(puti, 0) += 1
|
||||
!countedOrb(puti, 1) -= 1
|
||||
end if
|
||||
end if
|
||||
|
||||
|
|
@ -806,28 +879,40 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, counted, countedOrb, mask,
|
|||
if(lbanned(puti,mi)) cycle
|
||||
!p1 fixed
|
||||
putj = p1
|
||||
if(.not. banned(putj,puti,bant)) then
|
||||
hij = mo_bielec_integral(p2,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix)
|
||||
tmp_row(:,puti) += hij * coefs(:)
|
||||
end if
|
||||
!if(.not. banned(putj,puti,bant)) then
|
||||
! hij = mo_bielec_integral(p2,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix)
|
||||
! tmp_row(:,puti) += hij * coefs(:)
|
||||
!end if
|
||||
|
||||
putj = p2
|
||||
if(.not. banned(putj,puti,bant)) then
|
||||
hij = mo_bielec_integral(p1,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix)
|
||||
tmp_row2(:,puti) += hij * coefs(:)
|
||||
end if
|
||||
!if(.not. banned(putj,puti,bant)) then
|
||||
! hij = mo_bielec_integral(p1,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix)
|
||||
! tmp_row2(:,puti) += hij * coefs(:)
|
||||
!end if
|
||||
end do
|
||||
|
||||
if(mi == 1) then
|
||||
!mat(:,:,p1) += tmp_row(:,:)
|
||||
if(.not. bannedOrb(p1, 2)) countedOrb(p1, 2) = countedOrb(p1,2) - 1
|
||||
!mat(:,:,p2) += tmp_row2(:,:)
|
||||
if(.not. bannedOrb(p2, 2)) countedOrb(p2, 2) = countedOrb(p2,2)-1
|
||||
if(.not. bannedOrb(p1, 2)) then
|
||||
if(abuf(indexes(0,p1)) /= 0) stop "noz"
|
||||
abuf(indexes(0,p1)) = i_gen
|
||||
indexes(0,p1) += 1
|
||||
end if
|
||||
if(.not. bannedOrb(p2, 2)) then
|
||||
if(abuf(indexes(0,p2)) /= 0) stop "noz"
|
||||
abuf(indexes(0,p2)) = i_gen
|
||||
indexes(0,p2) += 1
|
||||
end if
|
||||
else
|
||||
!mat(:,p1,:) += tmp_row(:,:)
|
||||
if(.not. bannedOrb(p1, 1)) countedOrb(p1, 1) = countedOrb(p1,1)-1
|
||||
!mat(:,p2,:) += tmp_row2(:,:)
|
||||
if(.not. bannedOrb(p2, 1)) countedOrb(p2, 1) = countedOrb(p2,1)-1
|
||||
if(.not. bannedOrb(p1, 1)) then
|
||||
if(abuf(indexes(p1,0)) /= 0) stop "noz"
|
||||
abuf(indexes(p1,0)) = i_gen
|
||||
indexes(p1,0) += 1
|
||||
end if
|
||||
if(.not. bannedOrb(p2, 1)) then
|
||||
if(abuf(indexes(p2,0)) /= 0) stop "noz"
|
||||
abuf(indexes(p2,0)) = i_gen
|
||||
indexes(p2,0) += 1
|
||||
end if
|
||||
end if
|
||||
else
|
||||
if(p(0,ma) == 3) then
|
||||
|
|
@ -836,22 +921,30 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, counted, countedOrb, mask,
|
|||
puti = p(i, ma)
|
||||
p1 = p(turn3(1,i), ma)
|
||||
p2 = p(turn3(2,i), ma)
|
||||
tmp_row = 0d0
|
||||
do putj=1,hfix-1
|
||||
if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle
|
||||
hij = (mo_bielec_integral(p1, p2, putj, hfix)-mo_bielec_integral(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2)
|
||||
tmp_row(:,putj) += hij * coefs(:)
|
||||
end do
|
||||
do putj=hfix+1,mo_tot_num
|
||||
if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle
|
||||
hij = (mo_bielec_integral(p1, p2, hfix, putj)-mo_bielec_integral(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2)
|
||||
tmp_row(:,putj) += hij * coefs(:)
|
||||
end do
|
||||
!tmp_row = 0d0
|
||||
!do putj=1,hfix-1
|
||||
! if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle
|
||||
! hij = (mo_bielec_integral(p1, p2, putj, hfix)-mo_bielec_integral(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2)
|
||||
! tmp_row(:,putj) += hij * coefs(:)
|
||||
!end do
|
||||
!do putj=hfix+1,mo_tot_num
|
||||
! if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle
|
||||
! hij = (mo_bielec_integral(p1, p2, hfix, putj)-mo_bielec_integral(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2)
|
||||
! tmp_row(:,putj) += hij * coefs(:)
|
||||
!end do
|
||||
|
||||
!mat(:, :puti-1, puti) += tmp_row(:,:puti-1)
|
||||
!mat(:, puti, puti:) += tmp_row(:,puti:)
|
||||
if(.not. bannedOrb(puti, sp)) then
|
||||
countedOrb(puti, sp) -= 1
|
||||
if(sp == 1) then
|
||||
if(abuf(indexes(puti,0)) /= 0) stop "noz"
|
||||
abuf(indexes(puti, 0)) = i_gen
|
||||
indexes(puti, 0) += 1
|
||||
else
|
||||
if(abuf(indexes(0,puti)) /= 0) stop "noz"
|
||||
abuf(indexes(0, puti)) = i_gen
|
||||
indexes(0, puti) += 1
|
||||
end if
|
||||
end if
|
||||
end do
|
||||
else
|
||||
|
|
@ -864,26 +957,38 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, counted, countedOrb, mask,
|
|||
do puti=1,mo_tot_num
|
||||
if(lbanned(puti,ma)) cycle
|
||||
putj = p2
|
||||
if(.not. banned(puti,putj,1)) then
|
||||
hij = mo_bielec_integral(pfix, p1, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1)
|
||||
tmp_row(:,puti) += hij * coefs(:)
|
||||
end if
|
||||
!if(.not. banned(puti,putj,1)) then
|
||||
! hij = mo_bielec_integral(pfix, p1, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1)
|
||||
! tmp_row(:,puti) += hij * coefs(:)
|
||||
!end if
|
||||
|
||||
putj = p1
|
||||
if(.not. banned(puti,putj,1)) then
|
||||
hij = mo_bielec_integral(pfix, p2, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2)
|
||||
tmp_row2(:,puti) += hij * coefs(:)
|
||||
end if
|
||||
!if(.not. banned(puti,putj,1)) then
|
||||
! hij = mo_bielec_integral(pfix, p2, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2)
|
||||
! tmp_row2(:,puti) += hij * coefs(:)
|
||||
!end if
|
||||
end do
|
||||
!mat(:,:p2-1,p2) += tmp_row(:,:p2-1)
|
||||
!mat(:,p2,p2:) += tmp_row(:,p2:)
|
||||
if(.not. bannedOrb(p2, sp)) then
|
||||
countedOrb(p2, sp) -= 1
|
||||
if(sp == 1) then
|
||||
if(abuf(indexes(p2,0)) /= 0) stop "noz"
|
||||
abuf(indexes(p2, 0)) = i_gen
|
||||
indexes(p2, 0) += 1
|
||||
else
|
||||
if(abuf(indexes(0,p2)) /= 0) stop "noz"
|
||||
abuf(indexes(0, p2)) = i_gen
|
||||
indexes(0, p2) += 1
|
||||
end if
|
||||
end if
|
||||
!mat(:,:p1-1,p1) += tmp_row2(:,:p1-1)
|
||||
!mat(:,p1,p1:) += tmp_row2(:,p1:)
|
||||
if(.not. bannedOrb(p1, sp)) then
|
||||
countedOrb(p1, sp) -= 1
|
||||
if(sp == 1) then
|
||||
if(abuf(indexes(p1,0)) /= 0) stop "noz"
|
||||
abuf(indexes(p1, 0)) = i_gen
|
||||
indexes(p1, 0) += 1
|
||||
else
|
||||
if(abuf(indexes(0,p1)) /= 0) stop "noz"
|
||||
abuf(indexes(0, p1)) = i_gen
|
||||
indexes(0, p1) += 1
|
||||
end if
|
||||
end if
|
||||
end if
|
||||
end if
|
||||
|
|
@ -913,66 +1018,6 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, counted, countedOrb, mask,
|
|||
end
|
||||
|
||||
|
||||
subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
||||
integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2)
|
||||
integer, intent(in) :: phasemask(2,N_int*bit_kind_size)
|
||||
logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num,2)
|
||||
integer(bit_kind) :: det(N_int, 2)
|
||||
double precision, intent(in) :: coefs(N_states)
|
||||
double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num)
|
||||
integer, intent(in) :: h(0:2,2), p(0:4,2), sp
|
||||
|
||||
integer :: i, j, s, h1, h2, p1, p2, puti, putj
|
||||
double precision :: hij, phase
|
||||
double precision, external :: get_phase_bi, mo_bielec_integral
|
||||
logical :: ok
|
||||
|
||||
integer :: bant
|
||||
bant = 1
|
||||
|
||||
|
||||
if(sp == 3) then ! AB
|
||||
h1 = p(1,1)
|
||||
h2 = p(1,2)
|
||||
do p1=1, mo_tot_num
|
||||
if(bannedOrb(p1, 1)) cycle
|
||||
do p2=1, mo_tot_num
|
||||
if(bannedOrb(p2,2)) cycle
|
||||
if(banned(p1, p2, bant)) cycle ! rentable?
|
||||
if(p1 == h1 .or. p2 == h2) then
|
||||
call apply_particles(mask, 1,p1,2,p2, det, ok, N_int)
|
||||
call i_h_j(gen, det, N_int, hij)
|
||||
else
|
||||
phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2)
|
||||
hij = mo_bielec_integral(p1, p2, h1, h2) * phase
|
||||
end if
|
||||
mat(:, p1, p2) += coefs(:) * hij
|
||||
end do
|
||||
end do
|
||||
else ! AA BB
|
||||
p1 = p(1,sp)
|
||||
p2 = p(2,sp)
|
||||
do puti=1, mo_tot_num
|
||||
if(bannedOrb(puti, sp)) cycle
|
||||
do putj=puti+1, mo_tot_num
|
||||
if(bannedOrb(putj, sp)) cycle
|
||||
if(banned(puti, putj, bant)) cycle ! rentable?
|
||||
if(puti == p1 .or. putj == p2 .or. puti == p2 .or. putj == p1) then
|
||||
call apply_particles(mask, sp,puti,sp,putj, det, ok, N_int)
|
||||
call i_h_j(gen, det, N_int, hij)
|
||||
else
|
||||
hij = (mo_bielec_integral(p1, p2, puti, putj) - mo_bielec_integral(p2, p1, puti, putj))* get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2)
|
||||
end if
|
||||
mat(:, puti, putj) += coefs(:) * hij
|
||||
end do
|
||||
end do
|
||||
end if
|
||||
end
|
||||
|
||||
|
||||
subroutine past_d1(bannedOrb, p)
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
|
@ -1006,7 +1051,6 @@ subroutine past_d2(banned, p, sp)
|
|||
else
|
||||
do i=1,p(0, sp)
|
||||
do j=1,i-1
|
||||
if(p(j,sp) > p(i,sp)) stop "PPPPPPPP"
|
||||
banned(p(j,sp), p(i,sp)) = .true.
|
||||
banned(p(i,sp), p(j,sp)) = .true.
|
||||
end do
|
||||
|
|
@ -1049,7 +1093,6 @@ subroutine count_d2(counted, p, sp)
|
|||
do i=1,p(0, sp)
|
||||
do j=1,i-1
|
||||
counted(p(j,sp), p(i,sp)) += 1
|
||||
!counted(p(i,sp), p(j,sp)) += 1
|
||||
end do
|
||||
end do
|
||||
end if
|
||||
|
|
@ -1130,63 +1173,3 @@ subroutine bitstring_to_list_in_selection( string, list, n_elements, Nint)
|
|||
end
|
||||
|
||||
|
||||
|
||||
subroutine create_alpha_buffer(i_generator, sp, h1, h2, bannedOrb, banned, abuf, n)
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
||||
integer, intent(in) :: i_generator, sp, h1, h2
|
||||
logical, intent(in) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num)
|
||||
integer(bit_kind),intent(inout) :: abuf(N_int, 2, *) ! mo_tot_num**2
|
||||
integer, intent(out) :: n
|
||||
logical :: ok
|
||||
integer :: s1, s2, p1, p2, ib, j, istate
|
||||
integer(bit_kind) :: mask(N_int, 2), det(N_int, 2)
|
||||
|
||||
n = 0
|
||||
|
||||
if(sp == 3) then
|
||||
s1 = 1
|
||||
s2 = 2
|
||||
else
|
||||
s1 = sp
|
||||
s2 = sp
|
||||
end if
|
||||
|
||||
call apply_holes(psi_det_generators(1,1,i_generator), s1, h1, s2, h2, mask, ok, N_int)
|
||||
|
||||
do p1=1,mo_tot_num
|
||||
if(bannedOrb(p1, s1)) cycle
|
||||
ib = 1
|
||||
if(sp /= 3) ib = p1+1
|
||||
do p2=ib,mo_tot_num
|
||||
if(bannedOrb(p2, s2)) cycle
|
||||
if(banned(p1,p2)) cycle
|
||||
n += 1
|
||||
call apply_particles(mask, s1, p1, s2, p2, abuf(1,1,n), ok, N_int)
|
||||
if(.not. ok) stop "error in create_alpha_buffer"
|
||||
end do
|
||||
end do
|
||||
end
|
||||
|
||||
|
||||
double precision function get_phase_bi(phasemask, s1, s2, h1, p1, h2, p2)
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
||||
integer, intent(in) :: phasemask(2,*)
|
||||
integer, intent(in) :: s1, s2, h1, h2, p1, p2
|
||||
logical :: change
|
||||
integer :: np1
|
||||
integer :: np
|
||||
double precision, save :: res(0:1) = (/1d0, -1d0/)
|
||||
|
||||
np1 = phasemask(s1,h1) + phasemask(s1,p1) + phasemask(s2,h2) + phasemask(s2,p2)
|
||||
np = np1
|
||||
if(p1 < h1) np = np + 1
|
||||
if(p2 < h2) np = np + 1
|
||||
|
||||
if(s1 == s2 .and. max(h1, p1) > min(h2, p2)) np = np + 1
|
||||
get_phase_bi = res(iand(np,1))
|
||||
end
|
||||
|
||||
|
|
|
|||
|
|
@ -13,22 +13,33 @@ subroutine dress_with_alpha_buffer(delta_ij_loc, minilist, n_minilist, abuf, n_a
|
|||
implicit none
|
||||
double precision,intent(inout) :: delta_ij_loc(N_states,N_det,2)
|
||||
integer, intent(in) :: n_minilist, n_abuf
|
||||
integer(bit_kind),intent(in) :: abuf(N_int, 2, n_abuf), minilist(N_int, 2, n_minilist)
|
||||
integer(bit_kind),intent(in) :: abuf(N_int, 2, n_abuf)
|
||||
integer :: minilist(n_minilist)
|
||||
integer :: a, i, nref, nobt, deg
|
||||
integer :: refc(N_det), testc(N_det)
|
||||
|
||||
do a=1,n_abuf
|
||||
nref=0
|
||||
refc = 0
|
||||
testc = 0
|
||||
do i=1,N_det
|
||||
call get_excitation_degree(psi_det(1,1,i), abuf(1,1,a), deg, N_int)
|
||||
if(deg <= 2) nref = nref + 1
|
||||
call get_excitation_degree(psi_det_sorted(1,1,i), abuf(1,1,a), deg, N_int)
|
||||
if(deg <= 2) refc(i) = 1
|
||||
end do
|
||||
nobt=0
|
||||
do i=1,n_minilist
|
||||
call get_excitation_degree(minilist(1,1,i), abuf(1,1,a), deg, N_int)
|
||||
if(deg <= 2) nobt = nobt + 1
|
||||
call get_excitation_degree(psi_det_sorted(1,1,minilist(i)), abuf(1,1,a), deg, N_int)
|
||||
if(deg <= 2) then
|
||||
testc(minilist(i)) = 1
|
||||
else
|
||||
stop "NON LIKED"
|
||||
end if
|
||||
end do
|
||||
|
||||
if(nref /= nobt) stop "foireous minilist"
|
||||
do i=1,N_det
|
||||
if(refc(i) /= testc(i)) then
|
||||
print *, "foir ", sum(refc), sum(testc), n_minilist
|
||||
exit
|
||||
end if
|
||||
end do
|
||||
end do
|
||||
|
||||
delta_ij_loc = 1d0
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user