mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-18 11:23:38 +01:00
Fixed configurations.irp.f
This commit is contained in:
parent
92d61f55dd
commit
3274c9a4af
623
src/determinants/configurations.irp.f
Normal file
623
src/determinants/configurations.irp.f
Normal file
@ -0,0 +1,623 @@
|
|||||||
|
use bitmasks
|
||||||
|
subroutine configuration_of_det(d,o,Nint)
|
||||||
|
use bitmasks
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Transforms a determinant to a configuration
|
||||||
|
!
|
||||||
|
! occ(:,1) : Single occupations
|
||||||
|
!
|
||||||
|
! occ(:,2) : Double occupations
|
||||||
|
!
|
||||||
|
END_DOC
|
||||||
|
integer ,intent(in) :: Nint
|
||||||
|
integer(bit_kind),intent(in) :: d(Nint,2)
|
||||||
|
integer(bit_kind),intent(out) :: o(Nint,2)
|
||||||
|
|
||||||
|
integer :: k
|
||||||
|
|
||||||
|
do k=1,Nint
|
||||||
|
o(k,1) = ieor(d(k,1),d(k,2))
|
||||||
|
o(k,2) = iand(d(k,1),d(k,2))
|
||||||
|
enddo
|
||||||
|
end
|
||||||
|
|
||||||
|
|
||||||
|
subroutine configuration_to_dets_size(o,sze,n_alpha,Nint)
|
||||||
|
use bitmasks
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Number of possible determinants for a given configuration
|
||||||
|
END_DOC
|
||||||
|
integer ,intent(in) :: Nint, n_alpha
|
||||||
|
integer(bit_kind),intent(in) :: o(Nint,2)
|
||||||
|
integer, intent(out) :: sze
|
||||||
|
integer :: amax,bmax,k
|
||||||
|
double precision, external :: binom_func
|
||||||
|
|
||||||
|
bmax = 0
|
||||||
|
amax = n_alpha
|
||||||
|
do k=1,Nint
|
||||||
|
bmax += popcnt( o(k,1) )
|
||||||
|
amax -= popcnt( o(k,2) )
|
||||||
|
enddo
|
||||||
|
if (binom_int(bmax, amax) > huge(1)) then
|
||||||
|
print *, bmax, amax
|
||||||
|
print *, irp_here, ': Too many determinants to generate'
|
||||||
|
stop 1
|
||||||
|
endif
|
||||||
|
sze = int(binom_int(bmax, amax),4)
|
||||||
|
end
|
||||||
|
|
||||||
|
|
||||||
|
subroutine configuration_to_dets(o,d,sze,n_alpha,Nint)
|
||||||
|
use bitmasks
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Generate all possible determinants for a given configuration
|
||||||
|
!
|
||||||
|
! Input :
|
||||||
|
! o : configuration : (doubly occupied, singly occupied)
|
||||||
|
! sze : Number of produced determinants, computed by `configuration_to_dets_size`
|
||||||
|
! n_alpha : Number of $\alpha$ electrons
|
||||||
|
! Nint : N_int
|
||||||
|
!
|
||||||
|
! Output:
|
||||||
|
! d : determinants
|
||||||
|
!
|
||||||
|
END_DOC
|
||||||
|
integer ,intent(in) :: Nint
|
||||||
|
integer ,intent(in) :: n_alpha ! Number of alpha electrons
|
||||||
|
integer ,intent(inout) :: sze ! Dimension of the output dets
|
||||||
|
integer(bit_kind),intent(in) :: o(Nint,2) ! Configurations
|
||||||
|
integer(bit_kind),intent(out) :: d(Nint,2,sze) ! Output determinants
|
||||||
|
|
||||||
|
integer :: i, k, n, ispin, ispin2
|
||||||
|
|
||||||
|
! Extract list of singly occupied MOs as (int,pos) pairs
|
||||||
|
! ------------------------------------------------------
|
||||||
|
|
||||||
|
integer :: iint(2*n_alpha), ipos(2*n_alpha)
|
||||||
|
integer(bit_kind) :: v, t, tt, diff, v_prev
|
||||||
|
integer :: n_alpha_in_single
|
||||||
|
|
||||||
|
n=0
|
||||||
|
n_alpha_in_single = n_alpha
|
||||||
|
do i=1,Nint
|
||||||
|
v = o(i,1)
|
||||||
|
do while(v /= 0_bit_kind)
|
||||||
|
n = n+1
|
||||||
|
iint(n) = i
|
||||||
|
ipos(n) = trailz(v)
|
||||||
|
v = iand(v,v-1)
|
||||||
|
enddo
|
||||||
|
n_alpha_in_single = n_alpha_in_single - popcnt( o(i,2) )
|
||||||
|
enddo
|
||||||
|
|
||||||
|
v = shiftl(1,n_alpha_in_single) - 1
|
||||||
|
|
||||||
|
! Initialize first determinant
|
||||||
|
d(:,1,1) = o(:,2)
|
||||||
|
d(:,2,1) = o(:,2)
|
||||||
|
|
||||||
|
do k=1,n_alpha_in_single
|
||||||
|
d(iint(k),1,1) = ibset( d(iint(k),1,1), ipos(k) )
|
||||||
|
enddo
|
||||||
|
|
||||||
|
do k=n_alpha_in_single+1,n
|
||||||
|
d(iint(k),2,1) = ibset( d(iint(k),2,1), ipos(k) )
|
||||||
|
enddo
|
||||||
|
|
||||||
|
sze = int(binom_int(n,n_alpha_in_single),4)
|
||||||
|
|
||||||
|
if ( (shiftl(n_alpha_in_single,1) == n).and.n>0 ) then
|
||||||
|
|
||||||
|
! Time reversal symmetry
|
||||||
|
d(:,1,2) = d(:,2,1)
|
||||||
|
d(:,2,2) = d(:,1,1)
|
||||||
|
|
||||||
|
do i=3,sze,2
|
||||||
|
! Generate next permutation with Anderson's algorithm
|
||||||
|
v_prev = v
|
||||||
|
t = ior(v,v-1)
|
||||||
|
tt = t+1
|
||||||
|
v = ior(tt, shiftr( and(not(t),tt) - 1, trailz(v)+1) )
|
||||||
|
|
||||||
|
! Find what has changed between v_prev and v
|
||||||
|
diff = ieor(v,v_prev)
|
||||||
|
|
||||||
|
! Initialize with previous determinant
|
||||||
|
d(:,1,i) = d(:,1,i-2)
|
||||||
|
d(:,2,i) = d(:,2,i-2)
|
||||||
|
|
||||||
|
! Swap bits only where they have changed from v_prev to v
|
||||||
|
do while (diff /= 0_bit_kind)
|
||||||
|
k = trailz(diff)+1
|
||||||
|
if (btest(v,k-1)) then
|
||||||
|
d(iint(k),1,i) = ibset( d(iint(k),1,i), ipos(k) )
|
||||||
|
d(iint(k),2,i) = ibclr( d(iint(k),2,i), ipos(k) )
|
||||||
|
else
|
||||||
|
d(iint(k),1,i) = ibclr( d(iint(k),1,i), ipos(k) )
|
||||||
|
d(iint(k),2,i) = ibset( d(iint(k),2,i), ipos(k) )
|
||||||
|
endif
|
||||||
|
diff = iand(diff,diff-1_bit_kind)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
! Time reversal symmetry
|
||||||
|
d(:,1,i+1) = d(:,2,i)
|
||||||
|
d(:,2,i+1) = d(:,1,i)
|
||||||
|
|
||||||
|
enddo
|
||||||
|
|
||||||
|
else
|
||||||
|
|
||||||
|
do i=2,sze
|
||||||
|
! Generate next permutation with Anderson's algorithm
|
||||||
|
v_prev = v
|
||||||
|
t = ior(v,v-1)
|
||||||
|
tt = t+1
|
||||||
|
v = ior(tt, shiftr( and(not(t),tt) - 1, trailz(v)+1) )
|
||||||
|
|
||||||
|
! Find what has changed between v_prev and v
|
||||||
|
diff = ieor(v,v_prev)
|
||||||
|
|
||||||
|
! Initialize with previous determinant
|
||||||
|
d(:,1,i) = d(:,1,i-1)
|
||||||
|
d(:,2,i) = d(:,2,i-1)
|
||||||
|
|
||||||
|
! Swap bits only where they have changed from v_prev to v
|
||||||
|
do while (diff /= 0_bit_kind)
|
||||||
|
k = trailz(diff)+1
|
||||||
|
if (btest(v,k-1)) then
|
||||||
|
d(iint(k),1,i) = ibset( d(iint(k),1,i), ipos(k) )
|
||||||
|
d(iint(k),2,i) = ibclr( d(iint(k),2,i), ipos(k) )
|
||||||
|
else
|
||||||
|
d(iint(k),1,i) = ibclr( d(iint(k),1,i), ipos(k) )
|
||||||
|
d(iint(k),2,i) = ibset( d(iint(k),2,i), ipos(k) )
|
||||||
|
endif
|
||||||
|
diff = iand(diff,diff-1_bit_kind)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
enddo
|
||||||
|
|
||||||
|
endif
|
||||||
|
|
||||||
|
end
|
||||||
|
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ integer(bit_kind), psi_configuration, (N_int,2,psi_det_size) ]
|
||||||
|
&BEGIN_PROVIDER [ integer, N_configuration ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Array of the configurations present in the wave function.
|
||||||
|
!
|
||||||
|
! psi_configuration(:,1,j) = j-th configuration of the wave function : represents all the single occupations
|
||||||
|
!
|
||||||
|
! psi_configuration(:,2,j) = j-th configuration of the wave function : represents all the double occupations
|
||||||
|
!
|
||||||
|
! The occ patterns are sorted by :c:func:`configuration_search_key`
|
||||||
|
END_DOC
|
||||||
|
integer :: i,j,k
|
||||||
|
|
||||||
|
! create
|
||||||
|
do i = 1, N_det
|
||||||
|
do k = 1, N_int
|
||||||
|
psi_configuration(k,1,i) = ieor(psi_det(k,1,i),psi_det(k,2,i))
|
||||||
|
psi_configuration(k,2,i) = iand(psi_det(k,1,i),psi_det(k,2,i))
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
! Sort
|
||||||
|
integer, allocatable :: iorder(:)
|
||||||
|
integer*8, allocatable :: bit_tmp(:)
|
||||||
|
integer*8, external :: configuration_search_key
|
||||||
|
integer(bit_kind), allocatable :: tmp_array(:,:,:)
|
||||||
|
logical,allocatable :: duplicate(:)
|
||||||
|
logical :: dup
|
||||||
|
|
||||||
|
|
||||||
|
allocate ( iorder(N_det), duplicate(N_det), bit_tmp(N_det), tmp_array(N_int,2,N_det) )
|
||||||
|
|
||||||
|
do i=1,N_det
|
||||||
|
iorder(i) = i
|
||||||
|
bit_tmp(i) = configuration_search_key(psi_configuration(1,1,i),N_int)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
call i8sort(bit_tmp,iorder,N_det)
|
||||||
|
|
||||||
|
|
||||||
|
!$OMP PARALLEL DEFAULT(shared) PRIVATE(i,j,k,dup)
|
||||||
|
|
||||||
|
!$OMP DO
|
||||||
|
do i=1,N_det
|
||||||
|
do k=1,N_int
|
||||||
|
tmp_array(k,1,i) = psi_configuration(k,1,iorder(i))
|
||||||
|
tmp_array(k,2,i) = psi_configuration(k,2,iorder(i))
|
||||||
|
enddo
|
||||||
|
duplicate(i) = .False.
|
||||||
|
enddo
|
||||||
|
!$OMP END DO
|
||||||
|
|
||||||
|
! Find duplicates
|
||||||
|
!$OMP DO
|
||||||
|
do i=1,N_det-1
|
||||||
|
if (duplicate(i)) then
|
||||||
|
cycle
|
||||||
|
endif
|
||||||
|
j = i+1
|
||||||
|
do while (bit_tmp(j)==bit_tmp(i))
|
||||||
|
if (duplicate(j)) then
|
||||||
|
j+=1
|
||||||
|
if (j>N_det) then
|
||||||
|
exit
|
||||||
|
endif
|
||||||
|
cycle
|
||||||
|
endif
|
||||||
|
dup = .True.
|
||||||
|
do k=1,N_int
|
||||||
|
dup = dup .and. (tmp_array(k,1,i) == tmp_array(k,1,j)) &
|
||||||
|
.and. (tmp_array(k,2,i) == tmp_array(k,2,j))
|
||||||
|
enddo
|
||||||
|
if (dup) then
|
||||||
|
duplicate(j) = .True.
|
||||||
|
endif
|
||||||
|
j = j+1
|
||||||
|
if (j>N_det) then
|
||||||
|
exit
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END DO
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
! Copy filtered result
|
||||||
|
N_configuration=0
|
||||||
|
do i=1,N_det
|
||||||
|
if (duplicate(i)) then
|
||||||
|
cycle
|
||||||
|
endif
|
||||||
|
N_configuration += 1
|
||||||
|
do k=1,N_int
|
||||||
|
psi_configuration(k,1,N_configuration) = tmp_array(k,1,i)
|
||||||
|
psi_configuration(k,2,N_configuration) = tmp_array(k,2,i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
!- Check
|
||||||
|
! print *, 'Checking for duplicates in configuration'
|
||||||
|
! do i=1,N_configuration
|
||||||
|
! do j=i+1,N_configuration
|
||||||
|
! duplicate(1) = .True.
|
||||||
|
! do k=1,N_int
|
||||||
|
! if (psi_configuration(k,1,i) /= psi_configuration(k,1,j)) then
|
||||||
|
! duplicate(1) = .False.
|
||||||
|
! exit
|
||||||
|
! endif
|
||||||
|
! if (psi_configuration(k,2,i) /= psi_configuration(k,2,j)) then
|
||||||
|
! duplicate(1) = .False.
|
||||||
|
! exit
|
||||||
|
! endif
|
||||||
|
! enddo
|
||||||
|
! if (duplicate(1)) then
|
||||||
|
! call debug_det(psi_configuration(1,1,i),N_int)
|
||||||
|
! call debug_det(psi_configuration(1,1,j),N_int)
|
||||||
|
! stop 'DUPLICATE'
|
||||||
|
! endif
|
||||||
|
! enddo
|
||||||
|
! enddo
|
||||||
|
! print *, 'No duplicates'
|
||||||
|
!-
|
||||||
|
deallocate(iorder,duplicate,bit_tmp,tmp_array)
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ integer, cfg_seniority_index, (0:elec_num) ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Returns the index in psi_configuration of the first cfg with
|
||||||
|
! the requested seniority
|
||||||
|
END_DOC
|
||||||
|
integer :: i, k, s, sold
|
||||||
|
cfg_seniority_index(:) = -1
|
||||||
|
sold = -1
|
||||||
|
do i=1,N_configuration
|
||||||
|
s = 0
|
||||||
|
do k=1,N_int
|
||||||
|
if (psi_configuration(k,1,i) == 0_bit_kind) cycle
|
||||||
|
s = s + popcnt(psi_configuration(k,1,i))
|
||||||
|
enddo
|
||||||
|
if (s /= sold) then
|
||||||
|
sold = s
|
||||||
|
cfg_seniority_index(s) = i
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ integer, det_to_configuration, (N_det) ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Returns the index of the configuration for each determinant
|
||||||
|
END_DOC
|
||||||
|
integer :: i,j,k,r,l
|
||||||
|
integer*8 :: key, key2
|
||||||
|
integer(bit_kind) :: occ(N_int,2)
|
||||||
|
logical :: found
|
||||||
|
integer*8, allocatable :: bit_tmp(:)
|
||||||
|
integer*8, external :: configuration_search_key
|
||||||
|
|
||||||
|
allocate(bit_tmp(0:N_configuration))
|
||||||
|
bit_tmp(0) = 0
|
||||||
|
do i=1,N_configuration
|
||||||
|
bit_tmp(i) = configuration_search_key(psi_configuration(1,1,i),N_int)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
!$OMP PARALLEL DO DEFAULT(SHARED) &
|
||||||
|
!$OMP PRIVATE(i,k,j,r,l,key,found,occ)
|
||||||
|
do i=1,N_det
|
||||||
|
do k = 1, N_int
|
||||||
|
occ(k,1) = ieor(psi_det(k,1,i),psi_det(k,2,i))
|
||||||
|
occ(k,2) = iand(psi_det(k,1,i),psi_det(k,2,i))
|
||||||
|
enddo
|
||||||
|
|
||||||
|
key = configuration_search_key(occ,N_int)
|
||||||
|
|
||||||
|
! Binary search
|
||||||
|
l = 0
|
||||||
|
r = N_configuration+1
|
||||||
|
j = shiftr(r-l,1)
|
||||||
|
do while (j>=1)
|
||||||
|
j = j+l
|
||||||
|
if (bit_tmp(j) == key) then
|
||||||
|
do while (bit_tmp(j) == bit_tmp(j-1))
|
||||||
|
j = j-1
|
||||||
|
enddo
|
||||||
|
do while (bit_tmp(j) == key)
|
||||||
|
found = .True.
|
||||||
|
do k=1,N_int
|
||||||
|
found = found .and. (psi_configuration(k,1,j) == occ(k,1)) &
|
||||||
|
.and. (psi_configuration(k,2,j) == occ(k,2))
|
||||||
|
enddo
|
||||||
|
if (found) then
|
||||||
|
det_to_configuration(i) = j
|
||||||
|
exit
|
||||||
|
endif
|
||||||
|
j = j+1
|
||||||
|
enddo
|
||||||
|
if (found) exit
|
||||||
|
else if (bit_tmp(j) > key) then
|
||||||
|
r = j
|
||||||
|
else
|
||||||
|
l = j
|
||||||
|
endif
|
||||||
|
j = shiftr(r-l,1)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
enddo
|
||||||
|
!$OMP END PARALLEL DO
|
||||||
|
deallocate(bit_tmp)
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, psi_configuration_Hii, (N_configuration) ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! $\langle I|H|I \rangle$ where $|I\rangle$ is a configuration.
|
||||||
|
! This is the minimum $H_{ii}$, where the $|i\rangle$ are the
|
||||||
|
! determinants of $|I\rangle$.
|
||||||
|
END_DOC
|
||||||
|
integer :: j, i
|
||||||
|
|
||||||
|
psi_configuration_Hii(:) = huge(1.d0)
|
||||||
|
do i=1,N_det
|
||||||
|
j = det_to_configuration(i)
|
||||||
|
psi_configuration_Hii(j) = min(psi_configuration_Hii(j), psi_det_Hii(i))
|
||||||
|
enddo
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, weight_configuration, (N_configuration,N_states) ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Weight of the configurations in the wave function
|
||||||
|
END_DOC
|
||||||
|
integer :: i,j,k
|
||||||
|
weight_configuration = 0.d0
|
||||||
|
do i=1,N_det
|
||||||
|
j = det_to_configuration(i)
|
||||||
|
do k=1,N_states
|
||||||
|
weight_configuration(j,k) += psi_coef(i,k) * psi_coef(i,k)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, weight_configuration_average, (N_configuration) ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! State-average weight of the configurations in the wave function
|
||||||
|
END_DOC
|
||||||
|
integer :: i,j,k
|
||||||
|
weight_configuration_average(:) = 0.d0
|
||||||
|
do i=1,N_det
|
||||||
|
j = det_to_configuration(i)
|
||||||
|
do k=1,N_states
|
||||||
|
weight_configuration_average(j) += psi_coef(i,k) * psi_coef(i,k) * state_average_weight(k)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ integer(bit_kind), psi_configuration_sorted, (N_int,2,N_configuration) ]
|
||||||
|
&BEGIN_PROVIDER [ double precision, weight_configuration_average_sorted, (N_configuration) ]
|
||||||
|
&BEGIN_PROVIDER [ integer, psi_configuration_sorted_order, (N_configuration) ]
|
||||||
|
&BEGIN_PROVIDER [ integer, psi_configuration_sorted_order_reverse, (N_configuration) ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Configurations sorted by weight
|
||||||
|
END_DOC
|
||||||
|
integer :: i,j,k
|
||||||
|
integer, allocatable :: iorder(:)
|
||||||
|
allocate ( iorder(N_configuration) )
|
||||||
|
do i=1,N_configuration
|
||||||
|
weight_configuration_average_sorted(i) = -weight_configuration_average(i)
|
||||||
|
iorder(i) = i
|
||||||
|
enddo
|
||||||
|
call dsort(weight_configuration_average_sorted,iorder,N_configuration)
|
||||||
|
do i=1,N_configuration
|
||||||
|
do j=1,N_int
|
||||||
|
psi_configuration_sorted(j,1,i) = psi_configuration(j,1,iorder(i))
|
||||||
|
psi_configuration_sorted(j,2,i) = psi_configuration(j,2,iorder(i))
|
||||||
|
enddo
|
||||||
|
psi_configuration_sorted_order(iorder(i)) = i
|
||||||
|
psi_configuration_sorted_order_reverse(i) = iorder(i)
|
||||||
|
weight_configuration_average_sorted(i) = -weight_configuration_average_sorted(i)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
deallocate(iorder)
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
subroutine make_s2_eigenfunction
|
||||||
|
implicit none
|
||||||
|
integer :: i,j,k
|
||||||
|
integer :: smax, s
|
||||||
|
integer(bit_kind), allocatable :: d(:,:,:), det_buffer(:,:,:)
|
||||||
|
integer :: N_det_new, ithread, omp_get_thread_num
|
||||||
|
integer, parameter :: bufsze = 1000
|
||||||
|
logical, external :: is_in_wavefunction
|
||||||
|
logical :: update
|
||||||
|
|
||||||
|
update=.False.
|
||||||
|
call write_int(6,N_configuration,'Number of configurations')
|
||||||
|
|
||||||
|
!$OMP PARALLEL DEFAULT(NONE) &
|
||||||
|
!$OMP SHARED(N_configuration, psi_configuration, elec_alpha_num,N_int,update) &
|
||||||
|
!$OMP PRIVATE(s,ithread, d, det_buffer, smax, N_det_new,i,j,k)
|
||||||
|
N_det_new = 0
|
||||||
|
call configuration_to_dets_size(psi_configuration(1,1,1),s,elec_alpha_num,N_int)
|
||||||
|
allocate (d(N_int,2,s+64), det_buffer(N_int,2,bufsze) )
|
||||||
|
smax = s
|
||||||
|
ithread=0
|
||||||
|
!$ ithread = omp_get_thread_num()
|
||||||
|
!$OMP DO SCHEDULE (dynamic,1000)
|
||||||
|
do i=1,N_configuration
|
||||||
|
call configuration_to_dets_size(psi_configuration(1,1,i),s,elec_alpha_num,N_int)
|
||||||
|
s += 1
|
||||||
|
if (s > smax) then
|
||||||
|
deallocate(d)
|
||||||
|
allocate ( d(N_int,2,s+64) )
|
||||||
|
smax = s
|
||||||
|
endif
|
||||||
|
call configuration_to_dets(psi_configuration(1,1,i),d,s,elec_alpha_num,N_int)
|
||||||
|
do j=1,s
|
||||||
|
if ( is_in_wavefunction(d(1,1,j), N_int) ) then
|
||||||
|
cycle
|
||||||
|
endif
|
||||||
|
update = .true.
|
||||||
|
N_det_new += 1
|
||||||
|
det_buffer(:,:,N_det_new) = d(:,:,j)
|
||||||
|
if (N_det_new == bufsze) then
|
||||||
|
call fill_H_apply_buffer_no_selection(bufsze,det_buffer,N_int,ithread)
|
||||||
|
N_det_new = 0
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END DO NOWAIT
|
||||||
|
|
||||||
|
if (N_det_new > 0) then
|
||||||
|
call fill_H_apply_buffer_no_selection(N_det_new,det_buffer,N_int,ithread)
|
||||||
|
endif
|
||||||
|
!$OMP BARRIER
|
||||||
|
deallocate(d,det_buffer)
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
if (update) then
|
||||||
|
call copy_H_apply_buffer_to_wf
|
||||||
|
TOUCH N_det psi_coef psi_det psi_configuration N_configuration
|
||||||
|
endif
|
||||||
|
call write_time(6)
|
||||||
|
|
||||||
|
end
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ integer, dominant_cfg, (N_states) ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Configuration of the determinants with the largest weight, for each state
|
||||||
|
END_DOC
|
||||||
|
integer :: k
|
||||||
|
do k=1,N_states
|
||||||
|
dominant_cfg(k) = det_to_configuration(dominant_det(k))
|
||||||
|
enddo
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ integer, N_dominant_dets_of_cfgs ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Number of determinants in all dominant determinants
|
||||||
|
END_DOC
|
||||||
|
integer :: k, sze
|
||||||
|
|
||||||
|
N_dominant_dets_of_cfgs = 0
|
||||||
|
do k=1,N_states
|
||||||
|
call configuration_to_dets_size( &
|
||||||
|
psi_configuration(1,1,dominant_cfg(k)), &
|
||||||
|
sze, elec_alpha_num, N_int)
|
||||||
|
N_dominant_dets_of_cfgs += sze
|
||||||
|
enddo
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ integer(bit_kind), dominant_dets_of_cfgs, (N_int,2,N_dominant_dets_of_cfgs) ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Configuration of the determinants with the largest weight, for each state
|
||||||
|
END_DOC
|
||||||
|
integer :: i,k,sze
|
||||||
|
i=1
|
||||||
|
do k=1,N_states
|
||||||
|
sze = N_dominant_dets_of_cfgs
|
||||||
|
call configuration_to_dets( &
|
||||||
|
psi_configuration(1,1,dominant_cfg(k)), &
|
||||||
|
dominant_dets_of_cfgs(1,1,i), &
|
||||||
|
sze,elec_alpha_num,N_int)
|
||||||
|
i += sze
|
||||||
|
enddo
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ integer, psi_configuration_to_psi_det, (2,N_configuration) ]
|
||||||
|
&BEGIN_PROVIDER [ integer, psi_configuration_to_psi_det_data, (N_det) ]
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! psi_configuration_to_psi_det_data(k) -> i : i is the index of the
|
||||||
|
! determinant in psi_det.
|
||||||
|
!
|
||||||
|
! psi_configuration_to_psi_det(1:2,k) gives the first and last index of the
|
||||||
|
! determinants of configuration k in array psi_configuration_to_psi_det_data.
|
||||||
|
END_DOC
|
||||||
|
|
||||||
|
integer :: i, k, iorder
|
||||||
|
integer, allocatable :: confs(:)
|
||||||
|
allocate (confs(N_det))
|
||||||
|
|
||||||
|
do i=1,N_det
|
||||||
|
psi_configuration_to_psi_det_data(i) = i
|
||||||
|
confs(i) = det_to_configuration(i)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
call isort(confs, psi_configuration_to_psi_det_data, N_det)
|
||||||
|
k=1
|
||||||
|
psi_configuration_to_psi_det(1,1) = 1
|
||||||
|
do i=2,N_det
|
||||||
|
if (confs(i) /= confs(i-1)) then
|
||||||
|
psi_configuration_to_psi_det(2,k) = i-1
|
||||||
|
k = k+1
|
||||||
|
psi_configuration_to_psi_det(1,k) = i
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
psi_configuration_to_psi_det(2,k) = N_det
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
Loading…
Reference in New Issue
Block a user