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https://github.com/LCPQ/quantum_package
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Removed critical regions
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@ -248,13 +248,13 @@ class H_apply(object):
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"""
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self.data["deinit_thread"] = """
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!$OMP CRITICAL
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! OMP CRITICAL
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do k=1,N_st
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sum_e_2_pert_in(k) = sum_e_2_pert_in(k) + sum_e_2_pert(k)
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sum_norm_pert_in(k) = sum_norm_pert_in(k) + sum_norm_pert(k)
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sum_H_pert_diag_in(k) = sum_H_pert_diag_in(k) + sum_H_pert_diag(k)
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enddo
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!$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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"""
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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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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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!$OMP CRITICAL
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! OMP CRITICAL
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do k=1,N_st
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norm_psi(k) = norm_psi(k) + psi_coef_generators(i_generator,k)*psi_coef_generators(i_generator,k)
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pt2_old(k) = 0.d0
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enddo
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!$OMP END CRITICAL
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! OMP END CRITICAL
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cycle
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endif
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select_max(i_generator) = 0.d0
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