mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-23 20:13:42 +01:00
216 lines
6.5 KiB
Fortran
216 lines
6.5 KiB
Fortran
|
|
||
|
|
use bitmasks
|
||
|
|
|
||
|
|
subroutine copy_H_apply_buffer_to_wf_tc
|
||
|
|
use omp_lib
|
||
|
|
implicit none
|
||
|
|
BEGIN_DOC
|
||
|
|
! Copies the H_apply buffer to psi_coef.
|
||
|
|
! After calling this subroutine, N_det, psi_det and psi_coef need to be touched
|
||
|
|
END_DOC
|
||
|
|
integer(bit_kind), allocatable :: buffer_det(:,:,:)
|
||
|
|
double precision, allocatable :: buffer_r_coef(:,:), buffer_l_coef(:,:)
|
||
|
|
integer :: i,j,k
|
||
|
|
integer :: N_det_old
|
||
|
|
|
||
|
|
PROVIDE H_apply_buffer_allocated
|
||
|
|
|
||
|
|
|
||
|
|
ASSERT (N_int > 0)
|
||
|
|
ASSERT (N_det > 0)
|
||
|
|
|
||
|
|
allocate ( buffer_det(N_int,2,N_det), buffer_r_coef(N_det,N_states), buffer_l_coef(N_det,N_states) )
|
||
|
|
|
||
|
|
! Backup determinants
|
||
|
|
j=0
|
||
|
|
do i=1,N_det
|
||
|
|
! if (pruned(i)) cycle ! Pruned determinants
|
||
|
|
j+=1
|
||
|
|
ASSERT (sum(popcnt(psi_det(:,1,i))) == elec_alpha_num)
|
||
|
|
ASSERT (sum(popcnt(psi_det(:,2,i))) == elec_beta_num)
|
||
|
|
buffer_det(:,:,j) = psi_det(:,:,i)
|
||
|
|
enddo
|
||
|
|
N_det_old = j
|
||
|
|
|
||
|
|
! Backup coefficients
|
||
|
|
do k=1,N_states
|
||
|
|
j=0
|
||
|
|
do i=1,N_det
|
||
|
|
! if (pruned(i)) cycle ! Pruned determinants
|
||
|
|
j += 1
|
||
|
|
buffer_r_coef(j,k) = psi_r_coef_bi_ortho(i,k)
|
||
|
|
buffer_l_coef(j,k) = psi_l_coef_bi_ortho(i,k)
|
||
|
|
enddo
|
||
|
|
ASSERT ( j == N_det_old )
|
||
|
|
enddo
|
||
|
|
|
||
|
|
! Update N_det
|
||
|
|
N_det = N_det_old
|
||
|
|
do j=0,nproc-1
|
||
|
|
N_det = N_det + H_apply_buffer(j)%N_det
|
||
|
|
enddo
|
||
|
|
|
||
|
|
! Update array sizes
|
||
|
|
if (psi_det_size < N_det) then
|
||
|
|
psi_det_size = N_det
|
||
|
|
TOUCH psi_det_size
|
||
|
|
endif
|
||
|
|
|
||
|
|
! Restore backup in resized array
|
||
|
|
do i=1,N_det_old
|
||
|
|
psi_det(:,:,i) = buffer_det(:,:,i)
|
||
|
|
ASSERT (sum(popcnt(psi_det(:,1,i))) == elec_alpha_num)
|
||
|
|
ASSERT (sum(popcnt(psi_det(:,2,i))) == elec_beta_num )
|
||
|
|
enddo
|
||
|
|
do k=1,N_states
|
||
|
|
do i=1,N_det_old
|
||
|
|
psi_r_coef_bi_ortho(i,k) = buffer_r_coef(i,k)
|
||
|
|
psi_l_coef_bi_ortho(i,k) = buffer_l_coef(i,k)
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
|
||
|
|
! Copy new buffers
|
||
|
|
|
||
|
|
!$OMP PARALLEL DEFAULT(SHARED) &
|
||
|
|
!$OMP PRIVATE(j,k,i) FIRSTPRIVATE(N_det_old) &
|
||
|
|
!$OMP SHARED(N_int,H_apply_buffer,psi_det,psi_r_coef_bi_ortho,psi_l_coef_bi_ortho,N_states,psi_det_size)
|
||
|
|
j=0
|
||
|
|
!$ j=omp_get_thread_num()
|
||
|
|
do k=0,j-1
|
||
|
|
N_det_old += H_apply_buffer(k)%N_det
|
||
|
|
enddo
|
||
|
|
do i=1,H_apply_buffer(j)%N_det
|
||
|
|
do k=1,N_int
|
||
|
|
psi_det(k,1,i+N_det_old) = H_apply_buffer(j)%det(k,1,i)
|
||
|
|
psi_det(k,2,i+N_det_old) = H_apply_buffer(j)%det(k,2,i)
|
||
|
|
enddo
|
||
|
|
ASSERT (sum(popcnt(psi_det(:,1,i+N_det_old))) == elec_alpha_num)
|
||
|
|
ASSERT (sum(popcnt(psi_det(:,2,i+N_det_old))) == elec_beta_num )
|
||
|
|
enddo
|
||
|
|
do k=1,N_states
|
||
|
|
do i=1,H_apply_buffer(j)%N_det
|
||
|
|
psi_r_coef_bi_ortho(i+N_det_old,k) = H_apply_buffer(j)%coef(i,k)
|
||
|
|
psi_l_coef_bi_ortho(i+N_det_old,k) = 0.d0
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
!$OMP BARRIER
|
||
|
|
H_apply_buffer(j)%N_det = 0
|
||
|
|
!$OMP END PARALLEL
|
||
|
|
SOFT_TOUCH N_det psi_det psi_r_coef_bi_ortho psi_l_coef_bi_ortho
|
||
|
|
|
||
|
|
logical :: found_duplicates
|
||
|
|
call remove_duplicates_in_psi_det_tc(found_duplicates)
|
||
|
|
call bi_normalize(psi_l_coef_bi_ortho,psi_r_coef_bi_ortho,N_det,size(psi_l_coef_bi_ortho,1),N_states)
|
||
|
|
SOFT_TOUCH N_det psi_det psi_r_coef_bi_ortho psi_l_coef_bi_ortho
|
||
|
|
|
||
|
|
end
|
||
|
|
|
||
|
|
subroutine remove_duplicates_in_psi_det_tc(found_duplicates)
|
||
|
|
implicit none
|
||
|
|
logical, intent(out) :: found_duplicates
|
||
|
|
BEGIN_DOC
|
||
|
|
! Removes duplicate determinants in the wave function.
|
||
|
|
END_DOC
|
||
|
|
integer :: i,j,k
|
||
|
|
integer(bit_kind), allocatable :: bit_tmp(:)
|
||
|
|
logical,allocatable :: duplicate(:)
|
||
|
|
logical :: dup
|
||
|
|
|
||
|
|
allocate (duplicate(N_det), bit_tmp(N_det))
|
||
|
|
|
||
|
|
found_duplicates = .False.
|
||
|
|
|
||
|
|
!$OMP PARALLEL DEFAULT(SHARED) PRIVATE(i,j,k,dup)
|
||
|
|
|
||
|
|
!$OMP DO
|
||
|
|
do i=1,N_det
|
||
|
|
integer, external :: det_search_key
|
||
|
|
!$DIR FORCEINLINE
|
||
|
|
bit_tmp(i) = det_search_key(psi_det_sorted_bit_tc(1,1,i),N_int)
|
||
|
|
duplicate(i) = .False.
|
||
|
|
enddo
|
||
|
|
!$OMP END DO
|
||
|
|
|
||
|
|
!$OMP DO schedule(dynamic,1024)
|
||
|
|
do i=1,N_det-1
|
||
|
|
if (duplicate(i)) then
|
||
|
|
cycle
|
||
|
|
endif
|
||
|
|
j = i+1
|
||
|
|
do while (bit_tmp(j)==bit_tmp(i))
|
||
|
|
if (duplicate(j)) then
|
||
|
|
j = j+1
|
||
|
|
if (j > N_det) then
|
||
|
|
exit
|
||
|
|
else
|
||
|
|
cycle
|
||
|
|
endif
|
||
|
|
endif
|
||
|
|
dup = .True.
|
||
|
|
do k=1,N_int
|
||
|
|
if ( (psi_det_sorted_bit_tc(k,1,i) /= psi_det_sorted_bit_tc(k,1,j) ) &
|
||
|
|
.or. (psi_det_sorted_bit_tc(k,2,i) /= psi_det_sorted_bit_tc(k,2,j) ) ) then
|
||
|
|
dup = .False.
|
||
|
|
exit
|
||
|
|
endif
|
||
|
|
enddo
|
||
|
|
if (dup) then
|
||
|
|
duplicate(j) = .True.
|
||
|
|
found_duplicates = .True.
|
||
|
|
endif
|
||
|
|
j += 1
|
||
|
|
if (j > N_det) then
|
||
|
|
exit
|
||
|
|
endif
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
!$OMP END DO
|
||
|
|
!$OMP END PARALLEL
|
||
|
|
|
||
|
|
if (found_duplicates) then
|
||
|
|
k=0
|
||
|
|
do i=1,N_det
|
||
|
|
if (.not.duplicate(i)) then
|
||
|
|
k += 1
|
||
|
|
psi_det(:,:,k) = psi_det_sorted_bit_tc (:,:,i)
|
||
|
|
psi_r_coef_bi_ortho(k,:) = psi_r_coef_sorted_bit(i,:)
|
||
|
|
psi_l_coef_bi_ortho(k,:) = psi_l_coef_sorted_bit(i,:)
|
||
|
|
else
|
||
|
|
if (sum(abs(psi_r_coef_sorted_bit(i,:))) /= 0.d0 ) then
|
||
|
|
psi_r_coef_bi_ortho(k,:) = psi_r_coef_sorted_bit(i,:)
|
||
|
|
psi_l_coef_bi_ortho(k,:) = psi_l_coef_sorted_bit(i,:)
|
||
|
|
endif
|
||
|
|
endif
|
||
|
|
enddo
|
||
|
|
N_det = k
|
||
|
|
psi_det_sorted_bit_tc(:,:,1:N_det) = psi_det(:,:,1:N_det)
|
||
|
|
psi_r_coef_sorted_bit(1:N_det,:) = psi_r_coef_bi_ortho(1:N_det,:)
|
||
|
|
psi_l_coef_sorted_bit(1:N_det,:) = psi_l_coef_bi_ortho(1:N_det,:)
|
||
|
|
TOUCH N_det psi_det psi_det_sorted_bit_tc c0_weight psi_r_coef_sorted_bit psi_l_coef_sorted_bit
|
||
|
|
endif
|
||
|
|
psi_det = psi_det_sorted_tc
|
||
|
|
psi_r_coef_bi_ortho = psi_r_coef_sorted_bi_ortho
|
||
|
|
psi_l_coef_bi_ortho = psi_l_coef_sorted_bi_ortho
|
||
|
|
SOFT_TOUCH psi_det psi_r_coef_bi_ortho psi_l_coef_bi_ortho psi_det_sorted_bit_tc psi_r_coef_sorted_bit psi_l_coef_sorted_bit
|
||
|
|
deallocate (duplicate,bit_tmp)
|
||
|
|
end
|
||
|
|
|
||
|
|
|
||
|
|
BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_bit_tc, (N_int,2,psi_det_size) ]
|
||
|
|
&BEGIN_PROVIDER [ double precision, psi_r_coef_sorted_bit, (N_det,N_states) ]
|
||
|
|
&BEGIN_PROVIDER [ double precision, psi_l_coef_sorted_bit, (N_det,N_states) ]
|
||
|
|
implicit none
|
||
|
|
BEGIN_DOC
|
||
|
|
! Determinants on which we apply $\langle i|H|psi \rangle$ for perturbation.
|
||
|
|
! They are sorted by determinants interpreted as integers. Useful
|
||
|
|
! to accelerate the search of a random determinant in the wave
|
||
|
|
! function.
|
||
|
|
END_DOC
|
||
|
|
|
||
|
|
call sort_dets_by_det_search_key(N_det, psi_det, psi_r_coef_bi_ortho, size(psi_r_coef_bi_ortho,1), &
|
||
|
|
psi_det_sorted_bit_tc, psi_r_coef_sorted_bit, N_states)
|
||
|
|
call sort_dets_by_det_search_key(N_det, psi_det, psi_l_coef_bi_ortho, size(psi_l_coef_bi_ortho,1), &
|
||
|
|
psi_det_sorted_bit_tc, psi_l_coef_sorted_bit, N_states)
|
||
|
|
|
||
|
|
END_PROVIDER
|