mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-20 13:02:36 +01:00
Efficient fragmentation
This commit is contained in:
parent
27dd2420dd
commit
9e73ed6b1c
@ -1,8 +1,8 @@
|
||||
|
||||
BEGIN_PROVIDER [ integer, fragment_count ]
|
||||
&BEGIN_PROVIDER [ integer, fragment_first ]
|
||||
fragment_count = 400
|
||||
fragment_first = 1000
|
||||
fragment_count = (elec_alpha_num-n_core_orb)**2
|
||||
fragment_first = first_det_of_teeth(1)
|
||||
END_PROVIDER
|
||||
|
||||
subroutine ZMQ_pt2(pt2,relative_error)
|
||||
@ -473,7 +473,3 @@ END_PROVIDER
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
@ -284,7 +284,6 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
|
||||
|
||||
logical :: monoAdo, monoBdo;
|
||||
integer :: maskInd
|
||||
maskInd = -1
|
||||
|
||||
monoAdo = .true.
|
||||
monoBdo = .true.
|
||||
@ -306,7 +305,36 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
|
||||
call bitstring_to_list_ab(hole , hole_list , N_holes , N_int)
|
||||
call bitstring_to_list_ab(particle, particle_list, N_particles, N_int)
|
||||
|
||||
! ======
|
||||
! If the subset doesn't exist, return
|
||||
logical :: will_compute
|
||||
will_compute = subset == 0
|
||||
maskInd = -1
|
||||
|
||||
if (.not.will_compute) then
|
||||
outerloop: do s1=1,2
|
||||
do i1=N_holes(s1),1,-1 ! Generate low excitations first
|
||||
do s2=s1,2
|
||||
do i2=N_holes(s2),ib,-1 ! Generate low excitations first
|
||||
maskInd += 1
|
||||
if(mod(maskInd, fragment_count) == (subset-1)) then
|
||||
will_compute = .True.
|
||||
exit outerloop
|
||||
end if
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo outerloop
|
||||
if (.not.will_compute) then
|
||||
return
|
||||
endif
|
||||
endif
|
||||
! ======
|
||||
|
||||
|
||||
integer(bit_kind), allocatable:: preinteresting_det(:,:,:)
|
||||
allocate (preinteresting_det(N_int,2,N_det))
|
||||
|
||||
preinteresting(0) = 0
|
||||
prefullinteresting(0) = 0
|
||||
|
||||
@ -320,13 +348,14 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
|
||||
do j=1,N_int
|
||||
mobMask(j,1) = iand(negMask(j,1), psi_det_sorted(j,1,i))
|
||||
mobMask(j,2) = iand(negMask(j,2), psi_det_sorted(j,2,i))
|
||||
nt += popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2))
|
||||
nt = nt + popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2))
|
||||
end do
|
||||
|
||||
if(nt <= 4) then
|
||||
if(i <= N_det_selectors) then
|
||||
preinteresting(0) += 1
|
||||
preinteresting(preinteresting(0)) = i
|
||||
preinteresting_det(:,:,preinteresting(0)) = psi_det_sorted(:,:,i)
|
||||
else if(nt <= 2) then
|
||||
prefullinteresting(0) += 1
|
||||
prefullinteresting(prefullinteresting(0)) = i
|
||||
@ -334,28 +363,28 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
|
||||
end if
|
||||
end do
|
||||
|
||||
|
||||
|
||||
maskInd = -1
|
||||
do s1=1,2
|
||||
do i1=N_holes(s1),1,-1 ! Generate low excitations first
|
||||
|
||||
h1 = hole_list(i1,s1)
|
||||
call apply_hole(psi_det_generators(1,1,i_generator), s1,h1, pmask, ok, N_int)
|
||||
|
||||
do i=1,N_int
|
||||
negMask(i,1) = not(pmask(i,1))
|
||||
negMask(i,2) = not(pmask(i,2))
|
||||
end do
|
||||
negMask = not(pmask)
|
||||
|
||||
interesting(0) = 0
|
||||
fullinteresting(0) = 0
|
||||
|
||||
do ii=1,preinteresting(0)
|
||||
i = preinteresting(ii)
|
||||
nt = 0
|
||||
do j=1,N_int
|
||||
mobMask(j,1) = iand(negMask(j,1), psi_det_sorted(j,1,i))
|
||||
mobMask(j,2) = iand(negMask(j,2), psi_det_sorted(j,2,i))
|
||||
nt += popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2))
|
||||
mobMask(1,1) = iand(negMask(1,1), preinteresting_det(1,1,ii))
|
||||
mobMask(1,2) = iand(negMask(1,2), preinteresting_det(1,2,ii))
|
||||
nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2))
|
||||
do j=2,N_int
|
||||
mobMask(j,1) = iand(negMask(j,1), preinteresting_det(j,1,ii))
|
||||
mobMask(j,2) = iand(negMask(j,2), preinteresting_det(j,2,ii))
|
||||
nt = nt+ popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2))
|
||||
end do
|
||||
|
||||
if(nt <= 4) then
|
||||
@ -373,10 +402,13 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
|
||||
do ii=1,prefullinteresting(0)
|
||||
i = prefullinteresting(ii)
|
||||
nt = 0
|
||||
do j=1,N_int
|
||||
mobMask(1,1) = iand(negMask(1,1), psi_det_sorted(1,1,i))
|
||||
mobMask(1,2) = iand(negMask(1,2), psi_det_sorted(1,2,i))
|
||||
nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2))
|
||||
do j=2,N_int
|
||||
mobMask(j,1) = iand(negMask(j,1), psi_det_sorted(j,1,i))
|
||||
mobMask(j,2) = iand(negMask(j,2), psi_det_sorted(j,2,i))
|
||||
nt += popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2))
|
||||
nt = nt+ popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2))
|
||||
end do
|
||||
|
||||
if(nt <= 2) then
|
||||
@ -521,6 +553,7 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
|
||||
! logical :: bandon
|
||||
!
|
||||
! bandon = .false.
|
||||
PROVIDE psi_phasemask psi_selectors_coef_transp
|
||||
mat = 0d0
|
||||
|
||||
do i=1,N_int
|
||||
@ -535,7 +568,7 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
|
||||
do j=1,N_int
|
||||
mobMask(j,1) = iand(negMask(j,1), det(j,1,i))
|
||||
mobMask(j,2) = iand(negMask(j,2), det(j,2,i))
|
||||
nt += popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2))
|
||||
nt = nt + popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2))
|
||||
end do
|
||||
|
||||
if(nt > 4) cycle
|
||||
|
||||
Loading…
Reference in New Issue
Block a user