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