mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-25 14:01:46 +02:00
Merge branch 'master' into develop
This commit is contained in:
commit
20ad57e8c6
@ -248,13 +248,13 @@ class H_apply(object):
|
||||
"""
|
||||
|
||||
self.data["deinit_thread"] = """
|
||||
!$OMP CRITICAL
|
||||
! OMP CRITICAL
|
||||
do k=1,N_st
|
||||
sum_e_2_pert_in(k) = sum_e_2_pert_in(k) + sum_e_2_pert(k)
|
||||
sum_norm_pert_in(k) = sum_norm_pert_in(k) + sum_norm_pert(k)
|
||||
sum_H_pert_diag_in(k) = sum_H_pert_diag_in(k) + sum_H_pert_diag(k)
|
||||
enddo
|
||||
!$OMP END CRITICAL
|
||||
! OMP END CRITICAL
|
||||
deallocate (e_2_pert_buffer, coef_pert_buffer)
|
||||
"""
|
||||
self.data["size_max"] = "8192"
|
||||
@ -356,12 +356,12 @@ class H_apply(object):
|
||||
self.data["skip"] = """
|
||||
if (i_generator < size_select_max) then
|
||||
if (select_max(i_generator) < selection_criterion_min*selection_criterion_factor) then
|
||||
!$OMP CRITICAL
|
||||
! OMP CRITICAL
|
||||
do k=1,N_st
|
||||
norm_psi(k) = norm_psi(k) + psi_coef_generators(i_generator,k)*psi_coef_generators(i_generator,k)
|
||||
pt2_old(k) = 0.d0
|
||||
enddo
|
||||
!$OMP END CRITICAL
|
||||
! OMP END CRITICAL
|
||||
cycle
|
||||
endif
|
||||
select_max(i_generator) = 0.d0
|
||||
|
@ -904,12 +904,13 @@ subroutine create_minilist_find_previous(key_mask, fullList, miniList, N_fullLis
|
||||
integer, intent(in) :: Nint
|
||||
integer(bit_kind), intent(in) :: fullList(Nint, 2, N_fullList)
|
||||
integer(bit_kind),intent(out) :: miniList(Nint, 2, N_fullList)
|
||||
integer(bit_kind) :: subList(Nint, 2, N_fullList)
|
||||
integer(bit_kind), allocatable :: subList(:,:,:)
|
||||
logical,intent(out) :: fullMatch
|
||||
integer,intent(out) :: N_miniList
|
||||
integer(bit_kind) :: key_mask(Nint, 2)
|
||||
integer :: ni, i, k, l, N_subList
|
||||
|
||||
allocate (subList(Nint, 2, N_fullList))
|
||||
|
||||
fullMatch = .false.
|
||||
N_miniList = 0
|
||||
@ -962,6 +963,8 @@ subroutine create_minilist_find_previous(key_mask, fullList, miniList, N_fullLis
|
||||
enddo
|
||||
N_minilist = N_minilist + N_subList
|
||||
end if
|
||||
|
||||
deallocate(sublist)
|
||||
end subroutine
|
||||
|
||||
|
||||
|
Loading…
Reference in New Issue
Block a user