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qp2/src/determinants/filter_connected.irp.f

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Fortran
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subroutine filter_not_connected(key1,key2,Nint,sze,idx)
use bitmasks
implicit none
BEGIN_DOC
! Returns the array idx which contains the index of the
!
! determinants in the array key1 that DO NOT interact
!
! via the H operator with key2.
!
! idx(0) is the number of determinants that DO NOT interact with key1
END_DOC
integer, intent(in) :: Nint, sze
integer(bit_kind), intent(in) :: key1(Nint,2,sze)
integer(bit_kind), intent(in) :: key2(Nint,2)
integer, intent(out) :: idx(0:sze)
integer :: i,j,l
integer :: degree_x2
ASSERT (Nint > 0)
ASSERT (sze >= 0)
l=1
if (Nint==1) then
!DIR$ LOOP COUNT (1000)
do i=1,sze
degree_x2 = popcnt( xor( key1(1,1,i), key2(1,1))) &
+ popcnt( xor( key1(1,2,i), key2(1,2)))
if (degree_x2 > 4) then
idx(l) = i
l = l+1
else
cycle
endif
enddo
else if (Nint==2) then
!DIR$ LOOP COUNT (1000)
do i=1,sze
degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
popcnt(xor( key1(2,1,i), key2(2,1))) + &
popcnt(xor( key1(1,2,i), key2(1,2))) + &
popcnt(xor( key1(2,2,i), key2(2,2)))
if (degree_x2 > 4) then
idx(l) = i
l = l+1
else
cycle
endif
enddo
else if (Nint==3) then
!DIR$ LOOP COUNT (1000)
do i=1,sze
degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
popcnt(xor( key1(1,2,i), key2(1,2))) + &
popcnt(xor( key1(2,1,i), key2(2,1))) + &
popcnt(xor( key1(2,2,i), key2(2,2))) + &
popcnt(xor( key1(3,1,i), key2(3,1))) + &
popcnt(xor( key1(3,2,i), key2(3,2)))
if (degree_x2 > 4) then
idx(l) = i
l = l+1
else
cycle
endif
enddo
else
!DIR$ LOOP COUNT (1000)
do i=1,sze
degree_x2 = 0
!DIR$ LOOP COUNT MIN(4)
do j=1,Nint
degree_x2 = degree_x2+ popcnt(xor( key1(j,1,i), key2(j,1))) +&
popcnt(xor( key1(j,2,i), key2(j,2)))
if (degree_x2 > 4) then
idx(l) = i
l = l+1
endif
enddo
if (degree_x2 <= 5) then
exit
endif
enddo
endif
idx(0) = l-1
end
subroutine filter_connected(key1,key2,Nint,sze,idx)
use bitmasks
implicit none
BEGIN_DOC
! Filters out the determinants that are not connected by H
!
! returns the array idx which contains the index of the
!
! determinants in the array key1 that interact
!
! via the H operator with key2.
!
! idx(0) is the number of determinants that interact with key1
END_DOC
integer, intent(in) :: Nint, sze
integer(bit_kind), intent(in) :: key1(Nint,2,sze)
integer(bit_kind), intent(in) :: key2(Nint,2)
integer, intent(out) :: idx(0:sze)
integer :: i,j,l
integer :: degree_x2
ASSERT (Nint > 0)
ASSERT (sze >= 0)
l=1
if (Nint==1) then
!DIR$ LOOP COUNT (1000)
do i=1,sze
degree_x2 = popcnt( xor( key1(1,1,i), key2(1,1))) &
+ popcnt( xor( key1(1,2,i), key2(1,2)))
if (degree_x2 > 4) then
cycle
else
idx(l) = i
l = l+1
endif
enddo
else if (Nint==2) then
!DIR$ LOOP COUNT (1000)
do i=1,sze
degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
popcnt(xor( key1(2,1,i), key2(2,1))) + &
popcnt(xor( key1(1,2,i), key2(1,2))) + &
popcnt(xor( key1(2,2,i), key2(2,2)))
if (degree_x2 > 4) then
cycle
else
idx(l) = i
l = l+1
endif
enddo
else if (Nint==3) then
!DIR$ LOOP COUNT (1000)
do i=1,sze
degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
popcnt(xor( key1(1,2,i), key2(1,2))) + &
popcnt(xor( key1(2,1,i), key2(2,1))) + &
popcnt(xor( key1(2,2,i), key2(2,2))) + &
popcnt(xor( key1(3,1,i), key2(3,1))) + &
popcnt(xor( key1(3,2,i), key2(3,2)))
if (degree_x2 > 4) then
cycle
else
idx(l) = i
l = l+1
endif
enddo
else
!DIR$ LOOP COUNT (1000)
do i=1,sze
degree_x2 = 0
!DIR$ LOOP COUNT MIN(4)
do j=1,Nint
degree_x2 = degree_x2+ popcnt(xor( key1(j,1,i), key2(j,1))) +&
popcnt(xor( key1(j,2,i), key2(j,2)))
if (degree_x2 > 4) then
exit
endif
enddo
if (degree_x2 <= 5) then
idx(l) = i
l = l+1
endif
enddo
endif
idx(0) = l-1
end
subroutine getMobiles(key,key_mask, mobiles,Nint)
use bitmasks
implicit none
integer(bit_kind),intent(in) :: key(Nint,2), key_mask(Nint,2)
integer,intent(out) :: mobiles(2)
integer,intent(in) :: Nint
integer(bit_kind) :: mobileMask(Nint,2)
integer :: list(Nint*bit_kind_size), nel,j
do j=1,Nint
mobileMask(j,1) = xor(key(j,1), key_mask(j,1))
mobileMask(j,2) = xor(key(j,2), key_mask(j,2))
end do
call bitstring_to_list(mobileMask(1,1), list, nel, Nint)
if(nel == 2) then
mobiles(1) = list(1)
mobiles(2) = list(2)
else if(nel == 1) then
mobiles(1) = list(1)
call bitstring_to_list(mobileMask(1,2), list, nel, Nint)
mobiles(2) = list(1) + mo_num
else
call bitstring_to_list(mobileMask(1,2), list, nel, Nint)
mobiles(1) = list(1) + mo_num
mobiles(2) = list(2) + mo_num
end if
end subroutine
subroutine create_microlist(minilist, N_minilist, key_mask, microlist, idx_microlist, N_microlist, ptr_microlist, Nint)
use bitmasks
implicit none
integer, intent(in) :: Nint, N_minilist
integer(bit_kind), intent(in) :: minilist(Nint,2,N_minilist), key_mask(Nint,2)
integer, intent(out) :: N_microlist(0:mo_num*2), ptr_microlist(0:mo_num*2+1), idx_microlist(N_minilist*4)
integer(bit_kind), intent(out) :: microlist(Nint,2,N_minilist*4)
integer :: i,j,k,nt,n_element(2)
integer :: list(Nint*bit_kind_size,2)
integer, allocatable :: cur_microlist(:)
allocate (cur_microlist(0:mo_num*2+1))
integer(bit_kind) :: key_mask_neg(Nint,2), mobileMask(Nint,2)
integer :: mo_num_2
mo_num_2 = mo_num+mo_num
do i=1,Nint
key_mask_neg(i,1) = not(key_mask(i,1))
key_mask_neg(i,2) = not(key_mask(i,2))
end do
do i=0,mo_num_2
N_microlist(i) = 0
enddo
do i=1, N_minilist
do j=1,Nint
mobileMask(j,1) = iand(key_mask_neg(j,1), minilist(j,1,i))
mobileMask(j,2) = iand(key_mask_neg(j,2), minilist(j,2,i))
end do
call bitstring_to_list(mobileMask(1,1), list(1,1), n_element(1), Nint)
call bitstring_to_list(mobileMask(1,2), list(1,2), n_element(2), Nint)
if(n_element(1) + n_element(2) /= 4) then
N_microlist(0) = N_microlist(0) + 1
else
do j=1,n_element(1)
nt = list(j,1)
N_microlist(nt) = N_microlist(nt) + 1
end do
do j=1,n_element(2)
nt = list(j,2) + mo_num
N_microlist(nt) = N_microlist(nt) + 1
end do
end if
end do
ptr_microlist(0) = 1
do i=1,mo_num_2+1
ptr_microlist(i) = ptr_microlist(i-1) + N_microlist(i-1)
end do
do i=0,mo_num_2+1
cur_microlist(i) = ptr_microlist(i)
end do
do i=1, N_minilist
do j=1,Nint
mobileMask(j,1) = iand(key_mask_neg(j,1), minilist(j,1,i))
mobileMask(j,2) = iand(key_mask_neg(j,2), minilist(j,2,i))
end do
call bitstring_to_list(mobileMask(1,1), list(1,1), n_element(1), Nint)
call bitstring_to_list(mobileMask(1,2), list(1,2), n_element(2), Nint)
if(n_element(1) + n_element(2) /= 4) then
idx_microlist(cur_microlist(0)) = i
do k=1,Nint
microlist(k,1,cur_microlist(0)) = minilist(k,1,i)
microlist(k,2,cur_microlist(0)) = minilist(k,2,i)
enddo
cur_microlist(0) = cur_microlist(0) + 1
else
do j=1,n_element(1)
nt = list(j,1)
idx_microlist(cur_microlist(nt)) = i
! TODO : Page faults
do k=1,Nint
microlist(k,1,cur_microlist(nt)) = minilist(k,1,i)
microlist(k,2,cur_microlist(nt)) = minilist(k,2,i)
enddo
cur_microlist(nt) = cur_microlist(nt) + 1
end do
do j=1,n_element(2)
nt = list(j,2) + mo_num
idx_microlist(cur_microlist(nt)) = i
do k=1,Nint
microlist(k,1,cur_microlist(nt)) = minilist(k,1,i)
microlist(k,2,cur_microlist(nt)) = minilist(k,2,i)
enddo
cur_microlist(nt) = cur_microlist(nt) + 1
end do
end if
end do
deallocate(cur_microlist)
end subroutine
subroutine filter_connected_i_H_psi0(key1,key2,Nint,sze,idx)
use bitmasks
BEGIN_DOC
! Returns the array idx which contains the index of the
!
! determinants in the array key1 that interact
!
! via the H operator with key2.
!
! idx(0) is the number of determinants that interact with key1
END_DOC
implicit none
integer, intent(in) :: Nint, sze
integer(bit_kind), intent(in) :: key1(Nint,2,sze)
integer(bit_kind), intent(in) :: key2(Nint,2)
integer, intent(out) :: idx(0:sze)
integer :: i,l,m
integer :: degree_x2
ASSERT (Nint > 0)
ASSERT (Nint == N_int)
ASSERT (sze > 0)
l=1
if (Nint==1) then
!DIR$ LOOP COUNT (1000)
do i=1,sze
degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
popcnt(xor( key1(1,2,i), key2(1,2)))
if (degree_x2 <= 4) then
idx(l) = i
l = l+1
endif
enddo
else if (Nint==2) then
!DIR$ LOOP COUNT (1000)
do i=1,sze
degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
popcnt(xor( key1(2,1,i), key2(2,1))) + &
popcnt(xor( key1(1,2,i), key2(1,2))) + &
popcnt(xor( key1(2,2,i), key2(2,2)))
if (degree_x2 <= 4) then
idx(l) = i
l = l+1
endif
enddo
else if (Nint==3) then
!DIR$ LOOP COUNT (1000)
do i=1,sze
degree_x2 = popcnt(xor( key1(1,1,i), key2(1,1))) + &
popcnt(xor( key1(1,2,i), key2(1,2))) + &
popcnt(xor( key1(2,1,i), key2(2,1))) + &
popcnt(xor( key1(2,2,i), key2(2,2))) + &
popcnt(xor( key1(3,1,i), key2(3,1))) + &
popcnt(xor( key1(3,2,i), key2(3,2)))
if (degree_x2 <= 4) then
idx(l) = i
l = l+1
endif
enddo
else
!DIR$ LOOP COUNT (1000)
outer: do i=1,sze
degree_x2 = 0
!DIR$ LOOP COUNT MIN(4)
do m=1,Nint
if ( key1(m,1,i) /= key2(m,1)) then
degree_x2 = degree_x2+ popcnt(xor( key1(m,1,i), key2(m,1)))
endif
if ( key1(m,2,i) /= key2(m,2)) then
degree_x2 = degree_x2+ popcnt(xor( key1(m,2,i), key2(m,2)))
endif
if (degree_x2 > 4) then
cycle outer
endif
enddo
idx(l) = i
l = l+1
enddo outer
endif
idx(0) = l-1
end
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