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qp2/src/dressing/alpha_factory.irp.f

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Initial commit
2019-01-25 11:39:31 +01:00
use bitmasks
subroutine alpha_callback(delta_ij_loc, i_generator, subset, csubset, iproc)
use bitmasks
implicit none
integer, intent(in) :: i_generator, subset, csubset
double precision,intent(inout) :: delta_ij_loc(N_states,N_det,2)
integer, intent(in) :: iproc
integer :: k,l
integer(bit_kind) :: hole_mask(N_int,2), particle_mask(N_int,2)
Fixing shiftedbk
2020-12-23 02:45:08 +01:00
call generate_singles_and_doubles(delta_ij_loc,i_generator,subset,csubset,iproc)
Initial commit
2019-01-25 11:39:31 +01:00
end subroutine
BEGIN_PROVIDER [ integer, psi_from_sorted_gen, (N_det) ]
implicit none
integer :: i,inpsisor
psi_from_sorted_gen = 0
do i=1,N_det
psi_from_sorted_gen(psi_det_sorted_gen_order(i)) = i
inpsisor = psi_det_sorted_gen_order(i)
if(inpsisor <= 0) stop "idx_non_ref_from_sorted"
end do
END_PROVIDER
Fixing shiftedbk
2020-12-23 02:45:08 +01:00
subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, subset, csubset, iproc)
Initial commit
2019-01-25 11:39:31 +01:00
use bitmasks
implicit none
BEGIN_DOC
! TODO
END_DOC
double precision,intent(inout) :: delta_ij_loc(N_states,N_det,2)
Fixing shiftedbk
2020-12-23 02:45:08 +01:00
integer, intent(in) :: i_generator, subset, csubset
Initial commit
2019-01-25 11:39:31 +01:00
integer, intent(in) :: iproc
integer :: h1,h2,s1,s2,s3,i1,i2,ib,sp,k,i,j,nt,ii,n
integer(bit_kind) :: hole(N_int,2), particle(N_int,2), mask(N_int, 2), pmask(N_int, 2)
integer(bit_kind) :: mmask(N_int, 2)
logical :: fullMatch, ok
integer(bit_kind) :: mobMask(N_int, 2), negMask(N_int, 2)
integer,allocatable :: preinteresting(:), prefullinteresting(:), interesting(:), fullinteresting(:)
integer(bit_kind), allocatable :: minilist(:, :, :), fullminilist(:, :, :)
logical, allocatable :: banned(:,:,:), bannedOrb(:,:)
integer, allocatable :: counted(:,:), countedOrb(:,:)
integer :: countedGlob, siz, lsiz
integer, allocatable :: indexes_end(:,:), indexes(:,:)
logical :: monoAdo, monoBdo
integer :: maskInd
integer(bit_kind), allocatable:: preinteresting_det(:,:,:)
integer ,allocatable :: abuf(:), labuf(:)
allocate(abuf(N_det*6), labuf(N_det))
allocate(preinteresting_det(N_int,2,N_det))
maskInd = -1
monoAdo = .true.
monoBdo = .true.
! Masks adapted for MRCC
do k=1,N_int
Fixing shiftedbk
2020-12-23 02:45:08 +01:00
hole (k,1) = iand(psi_det_generators(k,1,i_generator), ior(generators_bitmask(k,1,s_hole),generators_bitmask(k,1,s_part) ) )
hole (k,2) = iand(psi_det_generators(k,2,i_generator), ior(generators_bitmask(k,2,s_hole),generators_bitmask(k,2,s_part) ) )
particle(k,1) = iand(not(psi_det_generators(k,1,i_generator)), ior(generators_bitmask(k,1,s_part),generators_bitmask(k,1,s_hole)) )
particle(k,2) = iand(not(psi_det_generators(k,2,i_generator)), ior(generators_bitmask(k,2,s_part),generators_bitmask(k,2,s_hole)) )
Initial commit
2019-01-25 11:39:31 +01:00
enddo
integer :: N_holes(2), N_particles(2)
integer :: hole_list(N_int*bit_kind_size,2)
integer :: particle_list(N_int*bit_kind_size,2)
call bitstring_to_list_ab(hole , hole_list , N_holes , N_int)
call bitstring_to_list_ab(particle, particle_list, N_particles, N_int)
integer :: l_a, nmax
integer, allocatable :: indices(:), exc_degree(:), iorder(:)
allocate (indices(N_det), &
exc_degree(max(N_det_alpha_unique,N_det_beta_unique)))
PROVIDE psi_det_sorted_gen_order
!PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
!PROVIDE psi_bilinear_matrix_rows psi_det_sorted_gen_order psi_bilinear_matrix_order
!PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
!PROVIDE psi_bilinear_matrix_transp_order
k=1
do i=1,N_det_alpha_unique
call get_excitation_degree_spin(psi_det_alpha_unique(1,i), &
psi_det_generators(1,1,i_generator), exc_degree(i), N_int)
enddo
do j=1,N_det_beta_unique
call get_excitation_degree_spin(psi_det_beta_unique(1,j), &
psi_det_generators(1,2,i_generator), nt, N_int)
if (nt > 2) cycle
do l_a=psi_bilinear_matrix_columns_loc(j), psi_bilinear_matrix_columns_loc(j+1)-1
i = psi_bilinear_matrix_rows(l_a)
if (nt + exc_degree(i) <= 4) then
indices(k) = psi_det_sorted_gen_order(psi_bilinear_matrix_order(l_a))
k=k+1
endif
enddo
enddo
do i=1,N_det_beta_unique
call get_excitation_degree_spin(psi_det_beta_unique(1,i), &
psi_det_generators(1,2,i_generator), exc_degree(i), N_int)
enddo
do j=1,N_det_alpha_unique
call get_excitation_degree_spin(psi_det_alpha_unique(1,j), &
psi_det_generators(1,1,i_generator), nt, N_int)
if (nt > 1) cycle
do l_a=psi_bilinear_matrix_transp_rows_loc(j), psi_bilinear_matrix_transp_rows_loc(j+1)-1
i = psi_bilinear_matrix_transp_columns(l_a)
if (exc_degree(i) < 3) cycle
if (nt + exc_degree(i) <= 4) then
indices(k) = psi_det_sorted_gen_order( &
psi_bilinear_matrix_order( &
psi_bilinear_matrix_transp_order(l_a)))
k=k+1
endif
enddo
enddo
nmax=k-1
allocate(iorder(nmax))
do i=1,nmax
iorder(i) = i
enddo
call isort(indices,iorder,nmax)
allocate(preinteresting(0:N_det_selectors), prefullinteresting(0:N_det), &
interesting(0:N_det_selectors), fullinteresting(0:N_det))
preinteresting(0) = 0
prefullinteresting(0) = 0
do i=1,N_int
negMask(i,1) = not(psi_det_generators(i,1,i_generator))
negMask(i,2) = not(psi_det_generators(i,2,i_generator))
end do
if(psi_det_generators(1,1,i_generator) /= psi_det_sorted_gen(1,1,i_generator)) stop "gen <> sorted"
do k=1,nmax
i = indices(k)
mobMask(1,1) = iand(negMask(1,1), psi_det_sorted_gen(1,1,i))
mobMask(1,2) = iand(negMask(1,2), psi_det_sorted_gen(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_gen(j,1,i))
mobMask(j,2) = iand(negMask(j,2), psi_det_sorted_gen(j,2,i))
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
do j=1,N_int
preinteresting_det(j,1,preinteresting(0)) = psi_det_sorted_gen(j,1,i)
preinteresting_det(j,2,preinteresting(0)) = psi_det_sorted_gen(j,2,i)
enddo
else if(nt <= 2) then
prefullinteresting(0) += 1
prefullinteresting(prefullinteresting(0)) = i
end if
end if
end do
allocate(minilist(N_int, 2, N_det_selectors), fullminilist(N_int, 2, N_det))
allocate(banned(mo_num, mo_num,2), bannedOrb(mo_num, 2))
allocate(counted(mo_num, mo_num), countedOrb(mo_num, 2))
allocate (indexes(0:mo_num, 0:mo_num))
allocate (indexes_end(0:mo_num, 0:mo_num))
integer :: nb_count
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)
negMask = not(pmask)
interesting(0) = 0
fullinteresting(0) = 0
do ii=1,preinteresting(0)
select case (N_int)
case (1)
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))
case (2)
mobMask(1:2,1) = iand(negMask(1:2,1), preinteresting_det(1:2,1,ii))
mobMask(1:2,2) = iand(negMask(1:2,2), preinteresting_det(1:2,2,ii))
nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2)) + &
popcnt(mobMask(2, 1)) + popcnt(mobMask(2, 2))
case (3)
mobMask(1:3,1) = iand(negMask(1:3,1), preinteresting_det(1:3,1,ii))
mobMask(1:3,2) = iand(negMask(1:3,2), preinteresting_det(1:3,2,ii))
nt = 0
do j=3,1,-1
if (mobMask(j,1) /= 0_bit_kind) then
nt = nt+ popcnt(mobMask(j, 1))
if (nt > 4) exit
endif
if (mobMask(j,2) /= 0_bit_kind) then
nt = nt+ popcnt(mobMask(j, 2))
if (nt > 4) exit
endif
end do
case (4)
mobMask(1:4,1) = iand(negMask(1:4,1), preinteresting_det(1:4,1,ii))
mobMask(1:4,2) = iand(negMask(1:4,2), preinteresting_det(1:4,2,ii))
nt = 0
do j=4,1,-1
if (mobMask(j,1) /= 0_bit_kind) then
nt = nt+ popcnt(mobMask(j, 1))
if (nt > 4) exit
endif
if (mobMask(j,2) /= 0_bit_kind) then
nt = nt+ popcnt(mobMask(j, 2))
if (nt > 4) exit
endif
end do
case default
mobMask(1:N_int,1) = iand(negMask(1:N_int,1), preinteresting_det(1:N_int,1,ii))
mobMask(1:N_int,2) = iand(negMask(1:N_int,2), preinteresting_det(1:N_int,2,ii))
nt = 0
do j=N_int,1,-1
if (mobMask(j,1) /= 0_bit_kind) then
nt = nt+ popcnt(mobMask(j, 1))
if (nt > 4) exit
endif
if (mobMask(j,2) /= 0_bit_kind) then
nt = nt+ popcnt(mobMask(j, 2))
if (nt > 4) exit
endif
end do
end select
if(nt <= 4) then
i = preinteresting(ii)
interesting(0) += 1
interesting(interesting(0)) = i
minilist(1,1,interesting(0)) = preinteresting_det(1,1,ii)
minilist(1,2,interesting(0)) = preinteresting_det(1,2,ii)
do j=2,N_int
minilist(j,1,interesting(0)) = preinteresting_det(j,1,ii)
minilist(j,2,interesting(0)) = preinteresting_det(j,2,ii)
enddo
if(nt <= 2) then
fullinteresting(0) += 1
fullinteresting(fullinteresting(0)) = i
fullminilist(1,1,fullinteresting(0)) = preinteresting_det(1,1,ii)
fullminilist(1,2,fullinteresting(0)) = preinteresting_det(1,2,ii)
do j=2,N_int
fullminilist(j,1,fullinteresting(0)) = preinteresting_det(j,1,ii)
fullminilist(j,2,fullinteresting(0)) = preinteresting_det(j,2,ii)
enddo
end if
end if
end do
do ii=1,prefullinteresting(0)
i = prefullinteresting(ii)
nt = 0
mobMask(1,1) = iand(negMask(1,1), psi_det_sorted_gen(1,1,i))
mobMask(1,2) = iand(negMask(1,2), psi_det_sorted_gen(1,2,i))
nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2))
if (nt > 2) cycle
do j=N_int,2,-1
mobMask(j,1) = iand(negMask(j,1), psi_det_sorted_gen(j,1,i))
mobMask(j,2) = iand(negMask(j,2), psi_det_sorted_gen(j,2,i))
nt = nt+ popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2))
if (nt > 2) exit
end do
if(nt <= 2) then
fullinteresting(0) += 1
fullinteresting(fullinteresting(0)) = i
fullminilist(1,1,fullinteresting(0)) = psi_det_sorted_gen(1,1,i)
fullminilist(1,2,fullinteresting(0)) = psi_det_sorted_gen(1,2,i)
do j=2,N_int
fullminilist(j,1,fullinteresting(0)) = psi_det_sorted_gen(j,1,i)
fullminilist(j,2,fullinteresting(0)) = psi_det_sorted_gen(j,2,i)
enddo
end if
end do
do s2=s1,2
sp = s1
if(s1 /= s2) sp = 3
ib = 1
if(s1 == s2) ib = i1+1
monoAdo = .true.
do i2=N_holes(s2),ib,-1 ! Generate low excitations first
h2 = hole_list(i2,s2)
call apply_hole(pmask, s2,h2, mask, ok, N_int)
banned = .false.
do j=1,mo_num
bannedOrb(j, 1) = .true.
bannedOrb(j, 2) = .true.
enddo
do s3=1,2
do i=1,N_particles(s3)
bannedOrb(particle_list(i,s3), s3) = .false.
enddo
enddo
if(s1 /= s2) then
if(monoBdo) then
bannedOrb(h1,s1) = .false.
end if
if(monoAdo) then
bannedOrb(h2,s2) = .false.
monoAdo = .false.
end if
end if
maskInd += 1
if(mod(maskInd, csubset) == (subset-1)) then
call spot_isinwf(mask, fullminilist, i_generator, fullinteresting(0), banned, fullMatch, fullinteresting)
if(fullMatch) cycle
call count_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, countedGlob, countedOrb, counted, interesting)
call create_indexes(countedGlob, countedOrb, counted, indexes, siz)
indexes_end = indexes
if(siz > size(abuf)) stop "buffer too small in alpha_factory"
call splash_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, indexes_end, abuf, interesting)
call alpha_callback_mask(delta_ij_loc, i_generator, sp, mask, bannedOrb, banned, indexes, indexes_end, abuf, siz, iproc)
end if
enddo
if(s1 /= s2) monoBdo = .false.
enddo
enddo
enddo
end subroutine
subroutine alpha_callback_mask(delta_ij_loc, i_gen, sp, mask, bannedOrb, banned, indexes, indexes_end, rabuf, siz, iproc)
use bitmasks
implicit none
double precision,intent(inout) :: delta_ij_loc(N_states,N_det,2)
integer, intent(in) :: sp, indexes(0:mo_num, 0:mo_num), siz, iproc, i_gen
integer, intent(in) :: indexes_end(0:mo_num, 0:mo_num), rabuf(*)
logical, intent(in) :: bannedOrb(mo_num,2), banned(mo_num, mo_num)
integer(bit_kind), intent(in) :: mask(N_int, 2)
integer(bit_kind) :: alpha(N_int, 2)
integer, allocatable :: labuf(:), abuf(:), iorder(:)
logical :: ok
integer :: i,j,k,s,st1,st2,st3,st4,t2
integer :: lindex(mo_num,2), lindex_end(mo_num, 2)
integer :: s1, s2, stamo
integer(bit_kind), allocatable :: det_minilist(:,:,:)
lindex = 0
lindex_end = 0
allocate(abuf(siz), labuf(N_det), iorder(siz), det_minilist(N_int, 2, N_det))
do i=1,siz
abuf(i) = psi_from_sorted_gen(rabuf(i))
end do
st1 = indexes_end(0,0)-1 !!
if(st1 > 0) then
labuf(:st1) = abuf(:st1)
do i=1,st1
det_minilist(:,:,i) = psi_det(:,:,labuf(i))
end do
end if
st1 += 1
if(sp == 3) then
s1 = 1
s2 = 2
lindex(:, 1) = indexes(1:,0)
lindex_end(:,1) = indexes_end(1:,0)-1
lindex(:, 2) = indexes(0, 1:)
lindex_end(:, 2) = indexes_end(0, 1:)-1
else if(sp == 2) then
s1 = 2
s2 = 2
lindex(:, 2) = indexes(0, 1:)
lindex_end(:, 2) = indexes_end(0, 1:)-1
else if(sp == 1) then
s1 = 1
s2 = 1
lindex(:, 1) = indexes(1:, 0)
lindex_end(:,1) = indexes_end(1:, 0)-1
end if
do i=1,mo_num
do j=1,2
if(lindex(i,j) > 0 .and. lindex_end(i,j) > lindex(i,j)) then
call isort(abuf(lindex(i,j)), iorder, lindex_end(i,j)-lindex(i,j)+1)
end if
end do
end do
do i=1,mo_num
if(bannedOrb(i,s1)) cycle
if(lindex(i,s1) /= 0) then
st2 = st1 + 1 + lindex_end(i,s1)-lindex(i,s1)
labuf(st1:st2-1) = abuf(lindex(i,s1):lindex_end(i,s1))
do j=st1,st2-1
det_minilist(:,:,j) = psi_det(:,:,labuf(j))
end do
else
st2 = st1
end if
if(sp == 3) then
stamo = 1
else
stamo = i+1
end if
do j=stamo,mo_num
if(bannedOrb(j,s2) .or. banned(i,j)) cycle
if(lindex(j,s2) /= 0) then
k = lindex(j,s2)
st3 = st2
t2 = st1
do while(k <= lindex_end(j,s2))
if(t2 >= st2) then
labuf(st3) = abuf(k)
det_minilist(:,:,st3) = psi_det(:,:,abuf(k))
st3 += 1
k += 1
else if(abuf(k) > labuf(t2)) then
t2 += 1
else if(abuf(k) < labuf(t2)) then
labuf(st3) = abuf(k)
det_minilist(:,:,st3) = psi_det(:,:,abuf(k))
st3 += 1
k += 1
else
k += 1
t2 += 1
end if
end do
else
st3 = st2
end if
if(indexes(i,j) /= 0) then
st4 = st3 + 1 + indexes_end(i,j)-indexes(i,j) -1!!
labuf(st3:st4-1) = abuf(indexes(i,j):indexes_end(i,j)-1) !!
do k=st3, st4-1
det_minilist(:,:,k) = psi_det(:,:,labuf(k))
end do
else
st4 = st3
end if
!APPLY PART
if(st4 > 1) then
call apply_particles(mask, s1, i, s2, j, alpha, ok, N_int)
call dress_with_alpha_buffer(N_states, N_det, N_int, delta_ij_loc, i_gen, labuf, det_minilist, st4-1, alpha, iproc)
end if
end do
end do
end subroutine
subroutine create_indexes(countedGlob, countedOrb, counted, indexes, siz)
use bitmasks
implicit none
integer, intent(in) :: countedGlob, countedOrb(mo_num,2), counted(mo_num, mo_num)
integer, intent(out) :: indexes(0:mo_num, 0:mo_num), siz
integer :: tmp, i, j
indexes(0, 0) = countedGlob
indexes(0, 1:) = countedOrb(:, 2)
indexes(1:, 0) = countedOrb(:, 1)
indexes(1:, 1:) = counted(:,:)
siz = 1
do i=0, mo_num
do j=0, mo_num
if(indexes(i,j) == 0) cycle
tmp = indexes(i,j)
indexes(i,j) = siz
siz += tmp
end do
end do
siz -= 1
end subroutine
subroutine count_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, countedGlob, countedOrb, counted, interesting)
use bitmasks
implicit none
integer, intent(in) :: sp, i_gen, N_sel
integer, intent(in) :: interesting(0:N_sel)
integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N_sel)
logical, intent(inout) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num, 2)
integer, intent(inout) :: countedGlob, countedOrb(mo_num, 2), counted(mo_num, mo_num)
integer :: i, s, ii, j, k, l, h(0:2,2), p(0:4,2), nt
integer(bit_kind) :: perMask(N_int, 2), mobMask(N_int, 2), negMask(N_int, 2)
PROVIDE psi_selectors_coef_transp
countedGlob = 0
countedOrb = 0
counted = 0
do i=1,N_int
negMask(i,1) = not(mask(i,1))
negMask(i,2) = not(mask(i,2))
end do
do i=1, N_sel
!if (interesting(i) < 0) then
! stop 'prefetch interesting(i)'
!endif
mobMask(1,1) = iand(negMask(1,1), det(1,1,i))
mobMask(1,2) = iand(negMask(1,2), det(1,2,i))
nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2))
if(nt > 4) cycle
do j=2,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 = nt + popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2))
end do
if(nt > 4) cycle
if (interesting(i) == i_gen) then
do s=1,2
do j=1,mo_num
if(bannedOrb(j, s)) then
if(sp == 3 .and. s == 1) then
banned(j, :, 1) = .true.
else if(sp == 3 .and. s == 2) then
banned(:, j, 1) = .true.
else if(s == sp) then
banned(j,:,1) = .true.
banned(:,j,1) = .true.
end if
end if
end do
end do
if(sp == 3) then
do j=1,mo_num
do k=1,mo_num
banned(j,k,2) = banned(k,j,1)
enddo
enddo
else
do k=1,mo_num
do l=k+1,mo_num
banned(l,k,1) = banned(k,l,1)
end do
end do
end if
end if
call bitstring_to_list_in_selection(mobMask(1,1), p(1,1), p(0,1), N_int)
call bitstring_to_list_in_selection(mobMask(1,2), p(1,2), p(0,2), N_int)
perMask(1,1) = iand(mask(1,1), not(det(1,1,i)))
perMask(1,2) = iand(mask(1,2), not(det(1,2,i)))
do j=2,N_int
perMask(j,1) = iand(mask(j,1), not(det(j,1,i)))
perMask(j,2) = iand(mask(j,2), not(det(j,2,i)))
end do
call bitstring_to_list_in_selection(perMask(1,1), h(1,1), h(0,1), N_int)
call bitstring_to_list_in_selection(perMask(1,2), h(1,2), h(0,2), N_int)
if (interesting(i) >= i_gen) then
if(nt == 4) then
call count_d2(counted, p, sp)
else if(nt == 3) then
call count_d1(countedOrb, p)
else
countedGlob += 1
end if
else
if(nt == 4) call past_d2(banned, p, sp)
if(nt == 3) call past_d1(bannedOrb, p)
if(nt < 3) stop "past_d0 ?"
end if
end do
do i=1,mo_num
if(bannedOrb(i,1)) countedOrb(i,1) = 0
if(bannedOrb(i,2)) countedOrb(i,2) = 0
do j=1,mo_num
if(banned(i,j,1)) counted(i,j) = 0
end do
end do
if(sp /= 3) then
countedOrb(:, mod(sp, 2)+1) = 0
end if
end
subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, indexes, abuf, interesting)
use bitmasks
implicit none
integer, intent(in) :: sp, i_gen, N_sel
integer, intent(in) :: interesting(0:N_sel)
integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N_sel)
logical, intent(inout) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num, 2)
integer, intent(inout) :: indexes(0:mo_num, 0:mo_num)
integer, intent(inout) :: abuf(*)
integer :: i, ii, j, k, l, h(0:2,2), p(0:4,2), nt, s
integer(bit_kind) :: perMask(N_int, 2), mobMask(N_int, 2), negMask(N_int, 2)
integer :: phasemask(2,N_int*bit_kind_size)
PROVIDE psi_selectors_coef_transp
do i=1,N_int
negMask(i,1) = not(mask(i,1))
negMask(i,2) = not(mask(i,2))
end do
do i=1, N_sel ! interesting(0)
!i = interesting(ii)
!if (interesting(i) < 0) then
! stop 'prefetch interesting(i)'
!endif
if(interesting(i) < i_gen) cycle
mobMask(1,1) = iand(negMask(1,1), det(1,1,i))
mobMask(1,2) = iand(negMask(1,2), det(1,2,i))
nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2))
if(nt > 4) cycle
do j=2,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 = nt + popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2))
end do
if(nt > 4) cycle
call bitstring_to_list_in_selection(mobMask(1,1), p(1,1), p(0,1), N_int)
call bitstring_to_list_in_selection(mobMask(1,2), p(1,2), p(0,2), N_int)
perMask(1,1) = iand(mask(1,1), not(det(1,1,i)))
perMask(1,2) = iand(mask(1,2), not(det(1,2,i)))
do j=2,N_int
perMask(j,1) = iand(mask(j,1), not(det(j,1,i)))
perMask(j,2) = iand(mask(j,2), not(det(j,2,i)))
end do
call bitstring_to_list_in_selection(perMask(1,1), h(1,1), h(0,1), N_int)
call bitstring_to_list_in_selection(perMask(1,2), h(1,2), h(0,2), N_int)
if (interesting(i) >= i_gen) then
if(nt == 4) then
call get_d2(interesting(i), det(1,1,i), banned, bannedOrb, indexes, abuf, mask, h, p, sp)
else if(nt == 3) then
call get_d1(interesting(i), det(1,1,i), banned, bannedOrb, indexes, abuf, mask, h, p, sp)
else
abuf(indexes(0,0)) = interesting(i)
indexes(0,0) += 1
end if
end if
end do
end subroutine
subroutine get_d2(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(inout) :: abuf(*)
integer, intent(in) :: i_gen
logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2)
integer, intent(inout) :: indexes(0:mo_num, 0:mo_num)
integer, intent(in) :: h(0:2,2), p(0:4,2), sp
!double precision, external :: get_phase_bi
double precision, external :: mo_two_e_integral
integer :: i, j, tip, ma, mi, puti, putj
integer :: h1, h2, p1, p2, i1, i2
double precision :: hij, phase
integer, parameter:: turn2d(2,3,4) = reshape((/0,0, 0,0, 0,0, 3,4, 0,0, 0,0, 2,4, 1,4, 0,0, 2,3, 1,3, 1,2 /), (/2,3,4/))
integer, parameter :: turn2(2) = (/2, 1/)
integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/))
integer :: bant
integer :: phasemask(2,N_int*bit_kind_size)
bant = 1
tip = p(0,1) * p(0,2)
ma = sp
if(p(0,1) > p(0,2)) ma = 1
if(p(0,1) < p(0,2)) ma = 2
mi = mod(ma, 2) + 1
if(sp == 3) then
if(ma == 2) bant = 2
if(tip == 3) then
puti = p(1, mi)
do i = 1, 3
putj = p(i, ma)
if(banned(putj,puti,bant)) cycle
!i1 = turn3(1,i)
!i2 = turn3(2,i)
!p1 = p(i1, ma)
!p2 = p(i2, ma)
!h1 = h(1, ma)
!h2 = h(2, ma)
!hij = (mo_two_e_integral(p1, p2, h1, h2) - mo_two_e_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2)
if(ma == 1) then
abuf(indexes(putj, puti)) = i_gen
indexes(putj, puti) += 1
else
abuf(indexes(puti, putj)) = i_gen
indexes(puti, putj) += 1
end if
end do
else
!h1 = h(1,1)
!h2 = h(1,2)
do j = 1,2
putj = p(j, 2)
!p2 = p(turn2(j), 2)
do i = 1,2
puti = p(i, 1)
if(banned(puti,putj,bant)) cycle
!p1 = p(turn2(i), 1)
!hij = mo_two_e_integral(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2)
abuf(indexes(puti, putj)) = i_gen
indexes(puti, putj) += 1
end do
end do
end if
else
if(tip == 0) then
!h1 = h(1, ma)
!h2 = h(2, ma)
do i=1,3
puti = p(i, ma)
do j=i+1,4
putj = p(j, ma)
if(banned(puti,putj,1)) cycle
!i1 = turn2d(1, i, j)
!i2 = turn2d(2, i, j)
!p1 = p(i1, ma)
!p2 = p(i2, ma)
!hij = (mo_two_e_integral(p1, p2, h1, h2) - mo_two_e_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2)
abuf(indexes(puti, putj)) = i_gen
indexes(puti, putj) += 1
end do
end do
else if(tip == 3) then
!h1 = h(1, mi)
!h2 = h(1, ma)
!p1 = p(1, mi)
do i=1,3
puti = p(turn3(1,i), ma)
putj = p(turn3(2,i), ma)
if(banned(puti,putj,1)) cycle
!p2 = p(i, ma)
!hij = mo_two_e_integral(p1, p2, h1, h2) * get_phase_bi(phasemask, mi, ma, h1, p1, h2, p2)
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)
putj = p(2, sp)
if(.not. banned(puti,putj,1)) then
!p1 = p(1, mi)
!p2 = p(2, mi)
!h1 = h(1, mi)
!h2 = h(2, mi)
!hij = (mo_two_e_integral(p1, p2, h1, h2) - mo_two_e_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2)
abuf(indexes(puti, putj)) = i_gen
indexes(puti, putj) += 1
end if
end if
end if
end
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(inout) :: abuf(*)
integer,intent(in) :: i_gen
logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2)
integer(bit_kind) :: det(N_int, 2)
integer, intent(inout) :: indexes(0:mo_num, 0:mo_num)
integer, intent(in) :: h(0:2,2), p(0:4,2), sp
double precision :: hij, tmp_row(N_states, mo_num), tmp_row2(N_states, mo_num)
!double precision, external :: get_phase_bi
double precision, external :: mo_two_e_integral
logical :: ok
logical, allocatable :: lbanned(:,:)
integer :: puti, putj, ma, mi, s1, s2, i, i1, i2, j
integer :: hfix, pfix, h1, h2, p1, p2, ib
integer, parameter :: turn2(2) = (/2,1/)
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_num, 2))
lbanned = bannedOrb
do i=1, p(0,1)
lbanned(p(i,1), 1) = .true.
end do
do i=1, p(0,2)
lbanned(p(i,2), 2) = .true.
end do
ma = 1
if(p(0,2) >= 2) ma = 2
mi = turn2(ma)
bant = 1
if(sp == 3) then
!move MA
if(ma == 2) bant = 2
puti = p(1,mi)
hfix = h(1,ma)
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_two_e_integral(p1, p2, putj, hfix)-mo_two_e_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_num
! if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle
! hij = (mo_two_e_integral(p1, p2, hfix, putj)-mo_two_e_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_num,puti) += tmp_row(1:N_states,1:mo_num)
abuf(indexes(0, puti)) = i_gen
indexes(0, puti) += 1
!countedOrb(puti, 2) -= 1
else
!mat(1:N_states,puti,1:mo_num) += tmp_row(1:N_states,1:mo_num)
abuf(indexes(puti, 0)) = i_gen
indexes(puti, 0) += 1
!countedOrb(puti, 1) -= 1
end if
end if
!MOVE MI
!pfix = p(1,mi)
!tmp_row = 0d0
!tmp_row2 = 0d0
!do puti=1,mo_num
! if(lbanned(puti,mi)) cycle
!p1 fixed
! putj = p1
!if(.not. banned(putj,puti,bant)) then
! hij = mo_two_e_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_two_e_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
if(.not. bannedOrb(p1, 2)) then
abuf(indexes(0,p1)) = i_gen
indexes(0,p1) += 1
end if
if(.not. bannedOrb(p2, 2)) then
abuf(indexes(0,p2)) = i_gen
indexes(0,p2) += 1
end if
else
if(.not. bannedOrb(p1, 1)) then
abuf(indexes(p1,0)) = i_gen
indexes(p1,0) += 1
end if
if(.not. bannedOrb(p2, 1)) then
abuf(indexes(p2,0)) = i_gen
indexes(p2,0) += 1
end if
end if
else
if(p(0,ma) == 3) then
do i=1,3
!hfix = h(1,ma)
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_two_e_integral(p1, p2, putj, hfix)-mo_two_e_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_num
! if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle
! hij = (mo_two_e_integral(p1, p2, hfix, putj)-mo_two_e_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
if(sp == 1) then
abuf(indexes(puti, 0)) = i_gen
indexes(puti, 0) += 1
else
abuf(indexes(0, puti)) = i_gen
indexes(0, puti) += 1
end if
end if
end do
else
!hfix = h(1,mi)
!pfix = p(1,mi)
p1 = p(1,ma)
p2 = p(2,ma)
!tmp_row = 0d0
!tmp_row2 = 0d0
!do puti=1,mo_num
! if(lbanned(puti,ma)) cycle
! putj = p2
!if(.not. banned(puti,putj,1)) then
! hij = mo_two_e_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_two_e_integral(pfix, p2, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2)
! tmp_row2(:,puti) += hij * coefs(:)
!end if
!end do
if(.not. bannedOrb(p2, sp)) then
if(sp == 1) then
abuf(indexes(p2, 0)) = i_gen
indexes(p2, 0) += 1
else
abuf(indexes(0, p2)) = i_gen
indexes(0, p2) += 1
end if
end if
if(.not. bannedOrb(p1, sp)) then
if(sp == 1) then
abuf(indexes(p1, 0)) = i_gen
indexes(p1, 0) += 1
else
abuf(indexes(0, p1)) = i_gen
indexes(0, p1) += 1
end if
end if
end if
end if
!! MONO
! if(sp == 3) then
! s1 = 1
! s2 = 2
! else
! s1 = sp
! s2 = sp
! end if
!
! do i1=1,p(0,s1)
! ib = 1
! if(s1 == s2) ib = i1+1
! do i2=ib,p(0,s2)
! p1 = p(i1,s1)
! p2 = p(i2,s2)
! if(bannedOrb(p1, s1) .or. bannedOrb(p2, s2) .or. banned(p1, p2, 1)) cycle
! call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int)
! call i_h_j(gen, det, N_int, hij)
! !mat(:, p1, p2) += coefs(:) * hij
! !!!!!!!! DUPLICTATE counted(p1, p2) !!!!!!!!!!!!!!!!!!!!
! end do
! end do
end
subroutine past_d1(bannedOrb, p)
use bitmasks
implicit none
logical, intent(inout) :: bannedOrb(mo_num, 2)
integer, intent(in) :: p(0:4, 2)
integer :: i,s
do s = 1, 2
do i = 1, p(0, s)
bannedOrb(p(i, s), s) = .true.
end do
end do
end
subroutine past_d2(banned, p, sp)
use bitmasks
implicit none
logical, intent(inout) :: banned(mo_num, mo_num)
integer, intent(in) :: p(0:4, 2), sp
integer :: i,j
if(sp == 3) then
do i=1,p(0,1)
do j=1,p(0,2)
banned(p(i,1), p(j,2)) = .true.
end do
end do
else
do i=1,p(0, sp)
do j=1,i-1
banned(p(j,sp), p(i,sp)) = .true.
banned(p(i,sp), p(j,sp)) = .true.
end do
end do
end if
end
subroutine count_d1(countedOrb, p)
use bitmasks
implicit none
integer, intent(inout) :: countedOrb(mo_num, 2)
integer, intent(in) :: p(0:4, 2)
integer :: i,s
do s = 1, 2
do i = 1, p(0, s)
countedOrb(p(i, s), s) += 1
end do
end do
end
subroutine count_d2(counted, p, sp)
use bitmasks
implicit none
integer, intent(inout) :: counted(mo_num, mo_num)
integer, intent(in) :: p(0:4, 2), sp
integer :: i,j
if(sp == 3) then
do i=1,p(0,1)
do j=1,p(0,2)
counted(p(i,1), p(j,2)) += 1
end do
end do
else
do i=1,p(0, sp)
do j=1,i-1
counted(p(j,sp), p(i,sp)) += 1
end do
end do
end if
end
subroutine spot_isinwf(mask, det, i_gen, N, banned, fullMatch, interesting)
use bitmasks
implicit none
integer, intent(in) :: i_gen, N
integer, intent(in) :: interesting(0:N)
integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N)
logical, intent(inout) :: banned(mo_num, mo_num)
logical, intent(out) :: fullMatch
integer :: i, j, na, nb, list(3)
integer(bit_kind) :: myMask(N_int, 2), negMask(N_int, 2)
fullMatch = .false.
do i=1,N_int
negMask(i,1) = not(mask(i,1))
negMask(i,2) = not(mask(i,2))
end do
genl : do i=1, N
do j=1, N_int
if(iand(det(j,1,i), mask(j,1)) /= mask(j, 1)) cycle genl
if(iand(det(j,2,i), mask(j,2)) /= mask(j, 2)) cycle genl
end do
if(interesting(i) < i_gen) then
fullMatch = .true.
return
end if
do j=1, N_int
myMask(j, 1) = iand(det(j, 1, i), negMask(j, 1))
myMask(j, 2) = iand(det(j, 2, i), negMask(j, 2))
end do
call bitstring_to_list_in_selection(myMask(1,1), list(1), na, N_int)
call bitstring_to_list_in_selection(myMask(1,2), list(na+1), nb, N_int)
banned(list(1), list(2)) = .true.
end do genl
end
subroutine bitstring_to_list_in_selection( string, list, n_elements, Nint)
use bitmasks
implicit none
BEGIN_DOC
Fixed tooth_width=0.0
2022-03-25 09:30:43 +01:00
! Gives the indices(+1) of the bits set to 1 in the bit string
Initial commit
2019-01-25 11:39:31 +01:00
END_DOC
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: string(Nint)
integer, intent(out) :: list(Nint*bit_kind_size)
integer, intent(out) :: n_elements
integer :: i, ishift
integer(bit_kind) :: l
n_elements = 0
ishift = 2
do i=1,Nint
l = string(i)
do while (l /= 0_bit_kind)
n_elements = n_elements+1
list(n_elements) = ishift+popcnt(l-1_bit_kind) - popcnt(l)
l = iand(l,l-1_bit_kind)
enddo
ishift = ishift + bit_kind_size
enddo
end
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