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Remove dead code

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This commit is contained in:
Anthony Scemama 2016-02-19 15:07:38 +01:00
parent 20a857c446
commit 9cb9139537
3 changed files with 0 additions and 378 deletions
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97
plugins/Selectors_full/selectors.irp.f
View File

@ -61,100 +61,3 @@ END_PROVIDER
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_selectors_ab, (N_int,2,psi_selectors_size) ]
&BEGIN_PROVIDER [ double precision, psi_selectors_coef_ab, (psi_selectors_size,N_states) ]
&BEGIN_PROVIDER [ integer, psi_selectors_next_ab, (2,psi_selectors_size) ]
implicit none
BEGIN_DOC
! Determinants on which we apply <i|H|j>.
! They are sorted by the 3 highest electrons in the alpha part,
! then by the 3 highest electrons in the beta part to accelerate
! the research of connected determinants.
END_DOC
integer :: i,j,k
integer, allocatable :: iorder(:)
integer*8, allocatable :: bit_tmp(:)
integer*8, external :: det_search_key
allocate ( iorder(N_det_selectors), bit_tmp(N_det_selectors) )
! Sort alpha dets
! ---------------
integer(bit_kind) :: det_tmp(N_int)
do i=1,N_det_selectors
iorder(i) = i
call int_of_3_highest_electrons(psi_selectors(1,1,i),bit_tmp(i),N_int)
enddo
call i8sort(bit_tmp,iorder,N_det_selectors)
!DIR$ IVDEP
do i=1,N_det_selectors
do j=1,N_int
psi_selectors_ab(j,1,i) = psi_selectors(j,1,iorder(i))
psi_selectors_ab(j,2,i) = psi_selectors(j,2,iorder(i))
enddo
do k=1,N_states
psi_coef_sorted_ab(i,k) = psi_selectors_coef(iorder(i),k)
enddo
enddo
! Find next alpha
! ---------------
integer :: next
next = N_det_selectors+1
psi_selectors_next_ab(1,N_det_selectors) = next
do i=N_det_selectors-1,1,-1
if (bit_tmp(i) /= bit_tmp(i+1)) then
next = i+1
endif
psi_selectors_next_ab(1,i) = next
enddo
! Sort beta dets
! --------------
integer :: istart, iend
integer(bit_kind), allocatable :: psi_selectors_ab_temp (:,:)
allocate ( psi_selectors_ab_temp (N_int,N_det_selectors) )
do i=1,N_det_selectors
do j=1,N_int
psi_selectors_ab_temp(j,i) = psi_selectors_ab(j,2,i)
enddo
iorder(i) = i
call int_of_3_highest_electrons(psi_selectors_ab_temp(1,i),bit_tmp(i),N_int)
enddo
istart=1
do while ( istart<N_det_selectors )
iend = psi_selectors_next_ab(1,istart)
call i8sort(bit_tmp(istart),iorder(istart),iend-istart)
!DIR$ IVDEP
do i=istart,iend-1
do j=1,N_int
psi_selectors_ab(j,2,i) = psi_selectors_ab_temp(j,iorder(i))
enddo
do k=1,N_states
psi_coef_sorted_ab(i,k) = psi_coef(iorder(i),k)
enddo
enddo
next = iend
psi_selectors_next_ab(2,iend-1) = next
do i=iend-2,1,-1
if (bit_tmp(i) /= bit_tmp(i+1)) then
next = i+1
endif
psi_selectors_next_ab(2,i) = next
enddo
istart = iend
enddo
deallocate(iorder, bit_tmp, psi_selectors_ab_temp)
END_PROVIDER

97
plugins/Selectors_no_sorted/selectors.irp.f
View File

@ -57,100 +57,3 @@ END_PROVIDER
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_selectors_ab, (N_int,2,psi_selectors_size) ]
&BEGIN_PROVIDER [ double precision, psi_selectors_coef_ab, (psi_selectors_size,N_states) ]
&BEGIN_PROVIDER [ integer, psi_selectors_next_ab, (2,psi_selectors_size) ]
implicit none
BEGIN_DOC
! Determinants on which we apply <i|H|j>.
! They are sorted by the 3 highest electrons in the alpha part,
! then by the 3 highest electrons in the beta part to accelerate
! the research of connected determinants.
END_DOC
integer :: i,j,k
integer, allocatable :: iorder(:)
integer*8, allocatable :: bit_tmp(:)
integer*8, external :: det_search_key
allocate ( iorder(N_det_selectors), bit_tmp(N_det_selectors) )
! Sort alpha dets
! ---------------
integer(bit_kind) :: det_tmp(N_int)
do i=1,N_det_selectors
iorder(i) = i
call int_of_3_highest_electrons(psi_selectors(1,1,i),bit_tmp(i),N_int)
enddo
call i8sort(bit_tmp,iorder,N_det_selectors)
!DIR$ IVDEP
do i=1,N_det_selectors
do j=1,N_int
psi_selectors_ab(j,1,i) = psi_selectors(j,1,iorder(i))
psi_selectors_ab(j,2,i) = psi_selectors(j,2,iorder(i))
enddo
do k=1,N_states
psi_coef_sorted_ab(i,k) = psi_selectors_coef(iorder(i),k)
enddo
enddo
! Find next alpha
! ---------------
integer :: next
next = N_det_selectors+1
psi_selectors_next_ab(1,N_det_selectors) = next
do i=N_det_selectors-1,1,-1
if (bit_tmp(i) /= bit_tmp(i+1)) then
next = i+1
endif
psi_selectors_next_ab(1,i) = next
enddo
! Sort beta dets
! --------------
integer :: istart, iend
integer(bit_kind), allocatable :: psi_selectors_ab_temp (:,:)
allocate ( psi_selectors_ab_temp (N_int,N_det_selectors) )
do i=1,N_det_selectors
do j=1,N_int
psi_selectors_ab_temp(j,i) = psi_selectors_ab(j,2,i)
enddo
iorder(i) = i
call int_of_3_highest_electrons(psi_selectors_ab_temp(1,i),bit_tmp(i),N_int)
enddo
istart=1
do while ( istart<N_det_selectors )
iend = psi_selectors_next_ab(1,istart)
call i8sort(bit_tmp(istart),iorder(istart),iend-istart)
!DIR$ IVDEP
do i=istart,iend-1
do j=1,N_int
psi_selectors_ab(j,2,i) = psi_selectors_ab_temp(j,iorder(i))
enddo
do k=1,N_states
psi_coef_sorted_ab(i,k) = psi_coef(iorder(i),k)
enddo
enddo
next = iend
psi_selectors_next_ab(2,iend-1) = next
do i=iend-2,1,-1
if (bit_tmp(i) /= bit_tmp(i+1)) then
next = i+1
endif
psi_selectors_next_ab(2,i) = next
enddo
istart = iend
enddo
deallocate(iorder, bit_tmp, psi_selectors_ab_temp)
END_PROVIDER

184
src/Determinants/determinants.irp.f
View File

@ -386,66 +386,6 @@ subroutine sort_dets_by_det_search_key(Ndet, det_in, coef_in, det_out, coef_out)
end
subroutine int_of_3_highest_electrons( det_in, res, Nint )
implicit none
use bitmasks
integer,intent(in) :: Nint
integer(bit_kind) :: det_in(Nint)
integer*8 :: res
BEGIN_DOC
! Returns an integer*8 as :
!
! |_<--- 21 bits ---><--- 21 bits ---><--- 21 bits --->|
!
! |0<--- i1 ---><--- i2 ---><--- i3 --->|
!
! It encodes the value of the indices of the 3 highest MOs
! in descending order
!
END_DOC
integer :: i, k, icount
integer(bit_kind) :: ix
res = 0_8
icount = 3
do k=Nint,1,-1
ix = det_in(k)
do while (ix /= 0_bit_kind)
i = bit_kind_size-1-leadz(ix)
ix = ibclr(ix,i)
res = ior(ishft(res, 21_8), i+ishft(k-1,bit_kind_shift))
icount -= 1
if (icount == 0) then
return
endif
enddo
enddo
end
subroutine filter_3_highest_electrons( det_in, det_out, Nint )
implicit none
use bitmasks
integer,intent(in) :: Nint
integer(bit_kind) :: det_in(Nint), det_out(Nint)
BEGIN_DOC
! Returns a determinant with only the 3 highest electrons
END_DOC
integer :: i, k, icount
integer(bit_kind) :: ix
det_out = 0_8
icount = 3
do k=Nint,1,-1
ix = det_in(k)
do while (ix /= 0_bit_kind)
i = bit_kind_size-1-leadz(ix)
ix = ibclr(ix,i)
det_out(k) = ibset(det_out(k),i)
icount -= 1
if (icount == 0) then
return
endif
enddo
enddo
end
BEGIN_PROVIDER [ double precision, psi_coef_max, (N_states) ]
&BEGIN_PROVIDER [ double precision, psi_coef_min, (N_states) ]
@ -465,130 +405,6 @@ end
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_ab, (N_int,2,psi_det_size) ]
&BEGIN_PROVIDER [ double precision, psi_coef_sorted_ab, (N_det,N_states) ]
&BEGIN_PROVIDER [ integer, psi_det_sorted_next_ab, (2,psi_det_size) ]
implicit none
BEGIN_DOC
! Determinants on which we apply <i|H|j>.
! They are sorted by the 3 highest electrons in the alpha part,
! then by the 3 highest electrons in the beta part to accelerate
! the research of connected determinants.
END_DOC
call sort_dets_by_3_highest_electrons( &
psi_det, &
psi_coef, &
psi_det_sorted_ab, &
psi_coef_sorted_ab, &
psi_det_sorted_next_ab, &
N_det, N_states, N_int, &
psi_det_size )
END_PROVIDER
subroutine sort_dets_by_3_highest_electrons(det_in,coef_in,det_out,coef_out, &
det_next, Ndet, Nstates, Nint, LDA)
implicit none
integer, intent(in) :: Ndet, Nstates, Nint, LDA
integer(bit_kind), intent(in) :: det_in (Nint,2,Ndet)
integer(bit_kind), intent(out) :: det_out (Nint,2,Ndet)
integer, intent(out) :: det_next (2,Ndet)
double precision, intent(in) :: coef_in (LDA,Nstates)
double precision, intent(out) :: coef_out (LDA,Nstates)
BEGIN_DOC
! Determinants on which we apply <i|H|j>.
! They are sorted by the 3 highest electrons in the alpha part,
! then by the 3 highest electrons in the beta part to accelerate
! the research of connected determinants.
END_DOC
integer :: i,j,k
integer, allocatable :: iorder(:)
integer*8, allocatable :: bit_tmp(:)
integer*8, external :: det_search_key
allocate ( iorder(Ndet), bit_tmp(Ndet) )
! Sort alpha dets
! ---------------
integer(bit_kind) :: det_tmp(Nint)
do i=1,Ndet
iorder(i) = i
call int_of_3_highest_electrons(psi_det(1,1,i),bit_tmp(i),N_int)
enddo
call i8sort(bit_tmp,iorder,Ndet)
!DIR$ IVDEP
do i=1,Ndet
do j=1,N_int
det_out(j,1,i) = psi_det(j,1,iorder(i))
det_out(j,2,i) = psi_det(j,2,iorder(i))
enddo
do k=1,Nstates
coef_out(i,k) = psi_coef(iorder(i),k)
enddo
enddo
! Find next alpha
! ---------------
integer :: next
next = Ndet+1
det_next(1,Ndet) = next
do i=Ndet-1,1,-1
if (bit_tmp(i) /= bit_tmp(i+1)) then
next = i+1
endif
det_next(1,i) = next
enddo
! Sort beta dets
! --------------
integer :: istart, iend
integer(bit_kind), allocatable :: det_sorted_temp (:,:)
allocate ( det_sorted_temp (N_int,Ndet) )
do i=1,Ndet
do j=1,N_int
det_sorted_temp(j,i) = det_out(j,2,i)
enddo
iorder(i) = i
call int_of_3_highest_electrons(det_sorted_temp(1,i),bit_tmp(i),N_int)
enddo
istart=1
do while ( istart<Ndet )
iend = det_next(1,istart)
call i8sort(bit_tmp(istart),iorder(istart),iend-istart)
!DIR$ IVDEP
do i=istart,iend-1
do j=1,N_int
det_out(j,2,i) = det_sorted_temp(j,iorder(i))
enddo
do k=1,Nstates
coef_out(i,k) = psi_coef(iorder(i),k)
enddo
enddo
next = iend
det_next(2,iend-1) = next
do i=iend-2,1,-1
if (bit_tmp(i) /= bit_tmp(i+1)) then
next = i+1
endif
det_next(2,i) = next
enddo
istart = iend
enddo
deallocate(iorder, bit_tmp, det_sorted_temp)
end
!==============================================================================!
! !