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Code Issues Releases Wiki Activity

Fixed Slater's Rules

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This commit is contained in:
Anthony Scemama 2017-10-05 10:37:10 +02:00
parent 574c4f1222
commit f8ee845825
4 changed files with 528 additions and 62 deletions
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4
plugins/FourIdx/four_index_sym.irp.f
View File

@ -246,8 +246,8 @@ subroutine four_index_transform_sym(map_a,map_c,matrix_B,LDB, &
call map_append(map_c, key, value, idx) call map_append(map_c, key, value, idx)
!$OMP END CRITICAL !$OMP END CRITICAL
!!$OMP CRITICAL
!WRITE OUTPUT !WRITE OUTPUT
! OMP CRITICAL
!print *, d !print *, d
!do b=b_start,d !do b=b_start,d
! do c=c_start,c_end ! do c=c_start,c_end
@ -259,8 +259,8 @@ subroutine four_index_transform_sym(map_a,map_c,matrix_B,LDB, &
! enddo ! enddo
! enddo ! enddo
!enddo !enddo
! OMP END CRITICAL
!END WRITE OUTPUT !END WRITE OUTPUT
!!$OMP END CRITICAL
enddo enddo

3
plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f
View File

@ -408,7 +408,8 @@ end subroutine
subroutine add_comb(comb, computed, tbc, stbc, ct) subroutine add_comb(comb, computed, tbc, stbc, ct)
implicit none implicit none
integer, intent(in) :: stbc, ct integer*8, intent(in) :: stbc
integer, intent(in) :: ct
double precision, intent(in) :: comb double precision, intent(in) :: comb
logical, intent(inout) :: computed(N_det_generators) logical, intent(inout) :: computed(N_det_generators)
integer, intent(inout) :: tbc(0:stbc) integer, intent(inout) :: tbc(0:stbc)

571
src/Determinants/slater_rules.irp.f
View File

@ -234,61 +234,66 @@ subroutine get_double_excitation(det1,det2,exc,phase,Nint)
cycle cycle
case(1) case(1)
low = min(exc(1,1,ispin), exc(1,2,ispin))
high = max(exc(1,1,ispin), exc(1,2,ispin))
ASSERT (low > 0) high = max(exc(1,1,ispin), exc(1,2,ispin))-1
j = ishft(low-1,-bit_kind_shift)+1 ! Find integer in array(Nint) low = min(exc(1,1,ispin), exc(1,2,ispin))
n = iand(low-1,bit_kind_size-1)+1 ! mod(low,bit_kind_size)
ASSERT (low >= 0)
ASSERT (high > 0) ASSERT (high > 0)
k = ishft(high-1,-bit_kind_shift)+1
m = iand(high-1,bit_kind_size-1)+1 k = ishft(high,-bit_kind_shift)+1
j = ishft(low,-bit_kind_shift)+1
m = iand(high,bit_kind_size-1)
n = iand(low,bit_kind_size-1)
if (j==k) then if (j==k) then
nperm = nperm + popcnt(iand(det1(j,ispin), & nperm = nperm + popcnt(iand(det1(j,ispin), &
iand( ibset(0_bit_kind,m-1)-1_bit_kind, & iand( ishft(1_bit_kind,m)-1_bit_kind, &
ibclr(-1_bit_kind,n)+1_bit_kind ) )) not(ishft(1_bit_kind,n))+1_bit_kind)) )
! TODO iand( not(ishft(1_bit_kind,n+1))+1_bit_kind, &
! ishft(1_bit_kind,m)-1_bit_kind)))
else else
nperm = nperm + popcnt(iand(det1(k,ispin), & nperm = nperm + popcnt( &
ibset(0_bit_kind,m-1)-1_bit_kind)) iand(det1(j,ispin), &
! TODO ishft(1_bit_kind,m)-1_bit_kind)) iand(not(0_bit_kind), &
if (n < bit_kind_size) then (not(ishft(1_bit_kind,n)) + 1_bit_kind) ))) &
nperm = nperm + popcnt(iand(det1(j,ispin), ibclr(-1_bit_kind,n) +1_bit_kind)) + popcnt(iand(det1(k,ispin), &
! TODO ishft(1_bit_kind,m)-1_bit_kind)) (ishft(1_bit_kind,m) - 1_bit_kind ) ))
endif
do i=j+1,k-1 do i=j+1,k-1
nperm = nperm + popcnt(det1(i,ispin)) nperm = nperm + popcnt(det1(i,ispin))
end do end do
endif endif
case (2) case (2)
do i=1,2 do l=1,2
low = min(exc(i,1,ispin), exc(i,2,ispin)) high = max(exc(l,1,ispin), exc(l,2,ispin))-1
high = max(exc(i,1,ispin), exc(i,2,ispin)) low = min(exc(l,1,ispin), exc(l,2,ispin))
ASSERT (low > 0) ASSERT (low > 0)
j = ishft(low-1,-bit_kind_shift)+1 ! Find integer in array(Nint)
n = iand(low-1,bit_kind_size-1)+1 ! mod(low,bit_kind_size)
ASSERT (high > 0) ASSERT (high > 0)
k = ishft(high-1,-bit_kind_shift)+1
m = iand(high-1,bit_kind_size-1)+1 k = ishft(high,-bit_kind_shift)+1
j = ishft(low,-bit_kind_shift)+1
m = iand(high,bit_kind_size-1)
n = iand(low,bit_kind_size-1)
if (j==k) then if (j==k) then
nperm = nperm + popcnt(iand(det1(j,ispin), & nperm = nperm + popcnt(iand(det1(j,ispin), &
iand( ibset(0_bit_kind,m-1)-1_bit_kind, & iand( ishft(1_bit_kind,m)-1_bit_kind, &
ibclr(-1_bit_kind,n)+1_bit_kind ) )) not(ishft(1_bit_kind,n))+1_bit_kind)) )
else else
nperm = nperm + popcnt(iand(det1(k,ispin), & nperm = nperm + popcnt( &
ibset(0_bit_kind,m-1)-1_bit_kind)) iand(det1(j,ispin), &
if (n < bit_kind_size) then iand(not(0_bit_kind), &
nperm = nperm + popcnt(iand(det1(j,ispin), ibclr(-1_bit_kind,n) +1_bit_kind)) (not(ishft(1_bit_kind,n)) + 1_bit_kind) ))) &
endif + popcnt(iand(det1(k,ispin), &
do l=j+1,k-1 (ishft(1_bit_kind,m) - 1_bit_kind ) ))
nperm = nperm + popcnt(det1(l,ispin))
do i=j+1,k-1
nperm = nperm + popcnt(det1(i,ispin))
end do end do
endif endif
enddo enddo
@ -297,7 +302,7 @@ subroutine get_double_excitation(det1,det2,exc,phase,Nint)
b = max(exc(1,1,ispin), exc(1,2,ispin)) b = max(exc(1,1,ispin), exc(1,2,ispin))
c = min(exc(2,1,ispin), exc(2,2,ispin)) c = min(exc(2,1,ispin), exc(2,2,ispin))
d = max(exc(2,1,ispin), exc(2,2,ispin)) d = max(exc(2,1,ispin), exc(2,2,ispin))
if (c>a .and. c<b .and. d>b) then if ((a<c) .and. (c<b) .and. (b<d)) then
nperm = nperm + 1 nperm = nperm + 1
endif endif
exit exit
@ -359,36 +364,41 @@ subroutine get_mono_excitation(det1,det2,exc,phase,Nint)
cycle cycle
endif endif
low = min(exc(1,1,ispin),exc(1,2,ispin)) high = max(exc(1,1,ispin), exc(1,2,ispin))-1
high = max(exc(1,1,ispin),exc(1,2,ispin)) low = min(exc(1,1,ispin), exc(1,2,ispin))
ASSERT (low > 0) ASSERT (low >= 0)
j = ishft(low-1,-bit_kind_shift)+1 ! Find integer in array(Nint)
n = iand(low-1,bit_kind_size-1)+1 ! mod(low,bit_kind_size)
ASSERT (high > 0) ASSERT (high > 0)
k = ishft(high-1,-bit_kind_shift)+1
m = iand(high-1,bit_kind_size-1)+1 k = ishft(high,-bit_kind_shift)+1
j = ishft(low,-bit_kind_shift)+1
m = iand(high,bit_kind_size-1)
n = iand(low,bit_kind_size-1)
if (j==k) then if (j==k) then
nperm = popcnt(iand(det1(j,ispin), & nperm = nperm + popcnt(iand(det1(j,ispin), &
iand(ibset(0_bit_kind,m-1)-1_bit_kind,ibclr(-1_bit_kind,n)+1_bit_kind))) iand( ishft(1_bit_kind,m)-1_bit_kind, &
!TODO iand( not(ishft(1_bit_kind,n+1))+1_bit_kind, & not(ishft(1_bit_kind,n))+1_bit_kind)) )
! ishft(1_bit_kind,m)-1_bit_kind)))
else else
nperm = nperm + popcnt(iand(det1(k,ispin),ibset(0_bit_kind,m-1)-1_bit_kind)) nperm = nperm + popcnt( &
!TODO nperm = popcnt(iand(det1(k,ispin), ishft(1_bit_kind,m)-1_bit_kind)) + & iand(det1(j,ispin), &
! popcnt(iand(det1(j,ispin), not(ishft(1_bit_kind,n+1))+1_bit_kind)) iand(not(0_bit_kind), &
if (n < bit_kind_size) then (not(ishft(1_bit_kind,n)) + 1_bit_kind) ))) &
nperm = nperm + popcnt(iand(det1(j,ispin),ibclr(-1_bit_kind,n)+1_bit_kind)) + popcnt(iand(det1(k,ispin), &
endif (ishft(1_bit_kind,m) - 1_bit_kind ) ))
do i=j+1,k-1 do i=j+1,k-1
nperm = nperm + popcnt(det1(i,ispin)) nperm = nperm + popcnt(det1(i,ispin))
end do end do
endif endif
phase = phase_dble(iand(nperm,1)) phase = phase_dble(iand(nperm,1))
return return
enddo enddo
enddo enddo
end end
subroutine bitstring_to_list_ab( string, list, n_elements, Nint) subroutine bitstring_to_list_ab( string, list, n_elements, Nint)
@ -428,7 +438,6 @@ subroutine bitstring_to_list_ab( string, list, n_elements, Nint)
enddo enddo
end end
subroutine bitstring_to_list_ab_old( string, list, n_elements, Nint) subroutine bitstring_to_list_ab_old( string, list, n_elements, Nint)
use bitmasks use bitmasks
implicit none implicit none
@ -2030,6 +2039,112 @@ subroutine get_occ_from_key(key,occ,Nint)
end end
subroutine get_double_excitation_phase_new(det1,det2,exc,phase,Nint)
use bitmasks
implicit none
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: det1(Nint,2)
integer(bit_kind), intent(in) :: det2(Nint,2)
integer, intent(in) :: exc(0:2,2,2)
double precision, intent(out) :: phase
integer :: tz
integer :: l, ispin, idx_hole, idx_particle, ishift
integer :: nperm
integer :: i,j,k,m,n
integer :: high, low
integer :: a,b,c,d
integer(bit_kind) :: hole, particle, tmp
double precision, parameter :: phase_dble(0:1) = (/ 1.d0, -1.d0 /)
ASSERT (Nint > 0)
nperm = 0
do ispin = 1,2
select case (exc(0,1,ispin))
case(0)
cycle
case(1)
high = max(exc(1,1,ispin), exc(1,2,ispin))-1
low = min(exc(1,1,ispin), exc(1,2,ispin))
ASSERT (low >= 0)
ASSERT (high > 0)
k = ishft(high,-bit_kind_shift)
j = ishft(low,-bit_kind_shift)
m = iand(high,bit_kind_size-1)
n = iand(low,bit_kind_size-1)
if (j==k) then
nperm = nperm + popcnt(iand(det1(j,ispin), &
iand( ishft(1_bit_kind,m)-1_bit_kind, &
not(ishft(1_bit_kind,n))+1_bit_kind)) )
else
nperm = nperm + popcnt( &
iand(det1(j,ispin), &
iand(not(0_bit_kind), &
(not(ishft(1_bit_kind,n)) + 1_bit_kind) ))) &
+ popcnt(iand(det1(k,ispin), &
(ishft(1_bit_kind,m) - 1_bit_kind ) ))
do i=j+1,k-1
nperm = nperm + popcnt(det1(i,ispin))
end do
endif
case (2)
do l=1,2
high = max(exc(l,1,ispin), exc(l,2,ispin))-1
low = min(exc(l,1,ispin), exc(l,2,ispin))
ASSERT (low > 0)
ASSERT (high > 0)
k = ishft(high,-bit_kind_shift)
j = ishft(low,-bit_kind_shift)
m = iand(high,bit_kind_size-1)
n = iand(low,bit_kind_size-1)
if (j==k) then
nperm = nperm + popcnt(iand(det1(j,ispin), &
iand( ishft(1_bit_kind,m)-1_bit_kind, &
not(ishft(1_bit_kind,n))+1_bit_kind)) )
else
nperm = nperm + popcnt( &
iand(det1(j,ispin), &
iand(not(0_bit_kind), &
(not(ishft(1_bit_kind,n)) + 1_bit_kind) ))) &
+ popcnt(iand(det1(k,ispin), &
(ishft(1_bit_kind,m) - 1_bit_kind ) ))
do i=j+1,k-1
nperm = nperm + popcnt(det1(i,ispin))
end do
endif
enddo
a = min(exc(1,1,ispin), exc(1,2,ispin))
b = max(exc(1,1,ispin), exc(1,2,ispin))
c = min(exc(2,1,ispin), exc(2,2,ispin))
d = max(exc(2,1,ispin), exc(2,2,ispin))
if (c>a .and. c<b .and. d>b) then
nperm = nperm + 1
endif
exit
end select
enddo
phase = phase_dble(iand(nperm,1))
end
subroutine get_double_excitation_phase(det1,det2,exc,phase,Nint) subroutine get_double_excitation_phase(det1,det2,exc,phase,Nint)
use bitmasks use bitmasks
implicit none implicit none
@ -2315,6 +2430,356 @@ subroutine decode_exc_spin(exc,h1,p1,h2,p2)
end select end select
end end
subroutine get_excitation_degree_spin_new(key1,key2,degree,Nint)
use bitmasks
include 'Utils/constants.include.F'
implicit none
BEGIN_DOC
! Returns the excitation degree between two determinants
END_DOC
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: key1(Nint)
integer(bit_kind), intent(in) :: key2(Nint)
integer, intent(out) :: degree
integer(bit_kind) :: xorvec(N_int_max)
integer :: l
ASSERT (Nint > 0)
select case (Nint)
case (1)
xorvec(1) = xor( key1(1), key2(1))
degree = popcnt(xorvec(1))
case (2)
xorvec(1) = xor( key1(1), key2(1))
xorvec(2) = xor( key1(2), key2(2))
degree = popcnt(xorvec(1))+popcnt(xorvec(2))
case (3)
xorvec(1) = xor( key1(1), key2(1))
xorvec(2) = xor( key1(2), key2(2))
xorvec(3) = xor( key1(3), key2(3))
degree = sum(popcnt(xorvec(1:3)))
case (4)
xorvec(1) = xor( key1(1), key2(1))
xorvec(2) = xor( key1(2), key2(2))
xorvec(3) = xor( key1(3), key2(3))
xorvec(4) = xor( key1(4), key2(4))
degree = sum(popcnt(xorvec(1:4)))
case default
do l=1,Nint
xorvec(l) = xor( key1(l), key2(l))
enddo
degree = sum(popcnt(xorvec(1:Nint)))
end select
degree = ishft(degree,-1)
end
subroutine get_excitation_spin_new(det1,det2,exc,degree,phase,Nint)
use bitmasks
implicit none
BEGIN_DOC
! Returns the excitation operators between two determinants and the phase
END_DOC
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: det1(Nint)
integer(bit_kind), intent(in) :: det2(Nint)
integer, intent(out) :: exc(0:2,2)
integer, intent(out) :: degree
double precision, intent(out) :: phase
! exc(number,hole/particle)
! ex :
! exc(0,1) = number of holes
! exc(0,2) = number of particles
! exc(1,2) = first particle
! exc(1,1) = first hole
ASSERT (Nint > 0)
!DIR$ FORCEINLINE
call get_excitation_degree_spin(det1,det2,degree,Nint)
select case (degree)
case (3:)
degree = -1
return
case (2)
call get_double_excitation_spin(det1,det2,exc,phase,Nint)
return
case (1)
call get_mono_excitation_spin(det1,det2,exc,phase,Nint)
return
case(0)
return
end select
end
subroutine decode_exc_spin_new(exc,h1,p1,h2,p2)
use bitmasks
implicit none
BEGIN_DOC
! Decodes the exc arrays returned by get_excitation.
! h1,h2 : Holes
! p1,p2 : Particles
END_DOC
integer, intent(in) :: exc(0:2,2)
integer, intent(out) :: h1,h2,p1,p2
select case (exc(0,1))
case(2)
h1 = exc(1,1)
h2 = exc(2,1)
p1 = exc(1,2)
p2 = exc(2,2)
case(1)
h1 = exc(1,1)
h2 = 0
p1 = exc(1,2)
p2 = 0
case default
h1 = 0
p1 = 0
h2 = 0
p2 = 0
end select
end
subroutine get_double_excitation_spin_new(det1,det2,exc,phase,Nint)
use bitmasks
implicit none
BEGIN_DOC
! Returns the two excitation operators between two doubly excited spin-determinants
! and the phase
END_DOC
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: det1(Nint)
integer(bit_kind), intent(in) :: det2(Nint)
integer, intent(out) :: exc(0:2,2)
double precision, intent(out) :: phase
integer :: tz
integer :: l, idx_hole, idx_particle, ishift
integer :: nperm
integer :: i,j,k,m,n
integer :: high, low
integer :: a,b,c,d
integer(bit_kind) :: hole, particle, tmp
double precision, parameter :: phase_dble(0:1) = (/ 1.d0, -1.d0 /)
ASSERT (Nint > 0)
nperm = 0
exc(0,1) = 0
exc(0,2) = 0
idx_particle = 0
idx_hole = 0
ishift = 1-bit_kind_size
do l=1,Nint
ishift = ishift + bit_kind_size
if (det1(l) == det2(l)) then
cycle
endif
tmp = xor( det1(l), det2(l) )
particle = iand(tmp, det2(l))
hole = iand(tmp, det1(l))
do while (particle /= 0_bit_kind)
tz = trailz(particle)
idx_particle = idx_particle + 1
exc(0,2) = exc(0,2) + 1
exc(idx_particle,2) = tz+ishift
particle = iand(particle,particle-1_bit_kind)
enddo
if (iand(exc(0,1),exc(0,2))==2) then ! exc(0,1)==2 or exc(0,2)==2
exit
endif
do while (hole /= 0_bit_kind)
tz = trailz(hole)
idx_hole = idx_hole + 1
exc(0,1) = exc(0,1) + 1
exc(idx_hole,1) = tz+ishift
hole = iand(hole,hole-1_bit_kind)
enddo
if (iand(exc(0,1),exc(0,2))==2) then ! exc(0,1)==2 or exc(0,2)==2
exit
endif
enddo
select case (exc(0,1))
case(1)
high = max(exc(1,1), exc(1,2))-1
low = min(exc(1,1), exc(1,2))
ASSERT (low >= 0)
ASSERT (high > 0)
k = ishft(high,-bit_kind_shift)
j = ishft(low,-bit_kind_shift)
m = iand(high,bit_kind_size-1)
n = iand(low,bit_kind_size-1)
if (j==k) then
nperm = nperm + popcnt(iand(det1(j), &
iand( ishft(1_bit_kind,m)-1_bit_kind, &
not(ishft(1_bit_kind,n))+1_bit_kind)) )
else
nperm = nperm + popcnt( &
iand(det1(j), &
iand(not(0_bit_kind), &
(not(ishft(1_bit_kind,n)) + 1_bit_kind) ))) &
+ popcnt(iand(det1(k), &
(ishft(1_bit_kind,m) - 1_bit_kind ) ))
do i=j+1,k-1
nperm = nperm + popcnt(det1(i))
end do
endif
case (2)
do l=1,2
high = max(exc(l,1), exc(l,2))-1
low = min(exc(l,1), exc(l,2))
ASSERT (low > 0)
ASSERT (high > 0)
k = ishft(high,-bit_kind_shift)
j = ishft(low,-bit_kind_shift)
m = iand(high,bit_kind_size-1)
n = iand(low,bit_kind_size-1)
if (j==k) then
nperm = nperm + popcnt(iand(det1(j), &
iand( ishft(1_bit_kind,m)-1_bit_kind, &
not(ishft(1_bit_kind,n))+1_bit_kind)) )
else
nperm = nperm + popcnt( &
iand(det1(j), &
iand(not(0_bit_kind), &
(not(ishft(1_bit_kind,n)) + 1_bit_kind) ))) &
+ popcnt(iand(det1(k), &
(ishft(1_bit_kind,m) - 1_bit_kind ) ))
do i=j+1,k-1
nperm = nperm + popcnt(det1(i))
end do
endif
enddo
a = min(exc(1,1), exc(1,2))
b = max(exc(1,1), exc(1,2))
c = min(exc(2,1), exc(2,2))
d = max(exc(2,1), exc(2,2))
if (c>a .and. c<b .and. d>b) then
nperm = nperm + 1
endif
end select
phase = phase_dble(iand(nperm,1))
end
subroutine get_mono_excitation_spin_new(det1,det2,exc,phase,Nint)
use bitmasks
implicit none
BEGIN_DOC
! Returns the excitation operator between two singly excited determinants and the phase
END_DOC
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: det1(Nint)
integer(bit_kind), intent(in) :: det2(Nint)
integer, intent(out) :: exc(0:2,2)
double precision, intent(out) :: phase
integer :: tz
integer :: l, idx_hole, idx_particle, ishift
integer :: nperm
integer :: i,j,k,m,n
integer :: high, low
integer :: a,b,c,d
integer(bit_kind) :: hole, particle, tmp
double precision, parameter :: phase_dble(0:1) = (/ 1.d0, -1.d0 /)
ASSERT (Nint > 0)
nperm = 0
exc(0,1) = 0
exc(0,2) = 0
ishift = 1-bit_kind_size
do l=1,Nint
ishift = ishift + bit_kind_size
if (det1(l) == det2(l)) then
cycle
endif
tmp = xor( det1(l), det2(l) )
particle = iand(tmp, det2(l))
hole = iand(tmp, det1(l))
if (particle /= 0_bit_kind) then
tz = trailz(particle)
exc(0,2) = 1
exc(1,2) = tz+ishift
endif
if (hole /= 0_bit_kind) then
tz = trailz(hole)
exc(0,1) = 1
exc(1,1) = tz+ishift
endif
if ( iand(exc(0,1),exc(0,2)) /= 1) then ! exc(0,1)/=1 and exc(0,2) /= 1
cycle
endif
high = max(exc(1,1), exc(1,2))-1
low = min(exc(1,1), exc(1,2))
ASSERT (low >= 0)
ASSERT (high > 0)
k = ishft(high,-bit_kind_shift)
j = ishft(low,-bit_kind_shift)
m = iand(high,bit_kind_size-1)
n = iand(low,bit_kind_size-1)
if (j==k) then
nperm = nperm + popcnt(iand(det1(j), &
iand( ishft(1_bit_kind,m)-1_bit_kind, &
not(ishft(1_bit_kind,n))+1_bit_kind)) )
else
nperm = nperm + popcnt( &
iand(det1(j), &
iand(not(0_bit_kind), &
(not(ishft(1_bit_kind,n)) + 1_bit_kind) ))) &
+ popcnt(iand(det1(k), &
(ishft(1_bit_kind,m) - 1_bit_kind ) ))
do i=j+1,k-1
nperm = nperm + popcnt(det1(i))
end do
endif
phase = phase_dble(iand(nperm,1))
return
enddo
end
subroutine get_double_excitation_spin(det1,det2,exc,phase,Nint) subroutine get_double_excitation_spin(det1,det2,exc,phase,Nint)
use bitmasks use bitmasks

2
src/Integrals_Bielec/NEEDED_CHILDREN_MODULES
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Pseudo Bitmask ZMQ Pseudo Bitmask ZMQ FourIdx