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https://github.com/LCPQ/quantum_package
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fixed bug in generate_h_apply.py for the select_max(i_generators)
This commit is contained in:
Manu
parent
ee81a80368
commit
89f5d5db44
@ -2,7 +2,6 @@
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import os
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file = open(os.environ["QP_ROOT"]+'/src/Determinants/H_apply.template.f','r')
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template = file.read()
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file.close()
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@ -14,8 +13,6 @@ initialization
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declarations
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decls_main
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keys_work
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do_double_excitations
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check_double_excitation
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copy_buffer
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finalization
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generate_psi_guess
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@ -57,7 +54,6 @@ class H_apply(object):
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!$OMP SHARED(key_in,N_int,elec_num_tab,mo_tot_num, &
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!$OMP hole_1, particl_1, hole_2, particl_2, &
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!$OMP elec_alpha_num,i_generator) FIRSTPRIVATE(iproc)"""
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s["omp_end_parallel"] = "!$OMP END PARALLEL"
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s["omp_master"] = "!$OMP MASTER"
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s["omp_end_master"] = "!$OMP END MASTER"
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@ -108,7 +104,7 @@ class H_apply(object):
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endif
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SOFT_TOUCH psi_det psi_coef N_det
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"""
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s["printout_now"] = """write(output_Determinants,*) &
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s["printout_now"] = """write(output_determinants,*) &
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100.*float(i_generator)/float(N_det_generators), '% in ', wall_1-wall_0, 's'"""
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self.data = s
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@ -131,23 +127,21 @@ class H_apply(object):
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"""
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def set_filter_holes(self):
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self["filterhole"] = """
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if(iand(ibset(0_bit_kind,j),key(k,other_spin)).eq.0_bit_kind )cycle
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if(iand(ibset(0_bit_kind,j),hole(k,other_spin)).eq.0_bit_kind )cycle
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"""
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def set_filter_particl(self):
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self["filterparticle"] = """
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if(iand(ibset(0_bit_kind,j_a),key(k_a,other_spin)).eq.0_bit_kind )cycle
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if(iand(ibset(0_bit_kind,j_a),hole(k_a,other_spin)).eq.0_bit_kind )cycle
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"""
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def unset_skip(self):
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self["skip"] = """
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"""
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def set_filter_2h_2p(self):
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self["filter2h2p"] = """
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! ! DIR$ FORCEINLINE
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! call get_excitation_degree(ref_bitmask,key,degree,N_int)
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! if(degree==1)then
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! print*,'degree = ',degree
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! endif
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if(is_a_two_holes_two_particles(key))cycle
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if (is_a_two_holes_two_particles(key)) cycle
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"""
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@ -193,14 +187,9 @@ class H_apply(object):
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PROVIDE CI_electronic_energy psi_selectors_coef psi_selectors E_corr_per_selectors psi_det_sorted_bit
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"""
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self.data["keys_work"] = """
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if(check_double_excitation)then
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call perturb_buffer_%s(i_generator,keys_out,key_idx,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert, &
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sum_norm_pert,sum_H_pert_diag,N_st,N_int)
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else
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call perturb_buffer_by_mono_%s(i_generator,keys_out,key_idx,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert, &
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sum_norm_pert,sum_H_pert_diag,N_st,N_int)
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endif
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"""%(pert,pert)
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call perturb_buffer_%s(i_generator,keys_out,key_idx,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert, &
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sum_norm_pert,sum_H_pert_diag,N_st,N_int)
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"""%(pert,)
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self.data["finalization"] = """
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"""
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self.data["copy_buffer"] = ""
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@ -222,9 +211,9 @@ class H_apply(object):
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delta_pt2(k) = 0.d0
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pt2_old(k) = 0.d0
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enddo
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write(output_Determinants,'(A12, X, A8, 3(2X, A9), 2X, A8, 2X, A8, 2X, A8)') &
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write(output_determinants,'(A12, X, A8, 3(2X, A9), 2X, A8, 2X, A8, 2X, A8)') &
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'N_generators', 'Norm', 'Delta PT2', 'PT2', 'Est. PT2', 'secs'
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write(output_Determinants,'(A12, X, A8, 3(2X, A9), 2X, A8, 2X, A8, 2X, A8)') &
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write(output_determinants,'(A12, X, A8, 3(2X, A9), 2X, A8, 2X, A8, 2X, A8)') &
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'============', '========', '=========', '=========', '=========', &
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'========='
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"""
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@ -237,7 +226,7 @@ class H_apply(object):
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"""
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self.data["printout_now"] = """
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do k=1,N_st
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write(output_Determinants,'(I10, 4(2X, F9.6), 2X, F8.1)') &
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write(output_determinants,'(I10, 4(2X, F9.6), 2X, F8.1)') &
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i_generator, norm_psi(k), delta_pt2(k), pt2(k), &
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pt2(k)/(norm_psi(k)*norm_psi(k)), &
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wall_1-wall_0
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@ -269,7 +258,7 @@ class H_apply(object):
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! SOFT_TOUCH psi_det psi_coef N_det
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selection_criterion_min = min(selection_criterion_min, maxval(select_max))*0.1d0
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selection_criterion = selection_criterion_min
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call write_double(output_Determinants,selection_criterion,'Selection criterion')
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call write_double(output_determinants,selection_criterion,'Selection criterion')
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"""
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self.data["keys_work"] = """
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e_2_pert_buffer = 0.d0
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@ -286,10 +275,10 @@ class H_apply(object):
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if (select_max(i_generator) < selection_criterion_min*selection_criterion_factor) then
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!$ call omp_set_lock(lck)
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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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delta_pt2(k) = 0.d0
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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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! delta_pt2(k) = 0.d0
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pt2_old(k) = 0.d0
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pt2(k) = select_max(i_generator)
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! pt2(k) = select_max(i_generator)
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enddo
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!$ call omp_unset_lock(lck)
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cycle
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