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https://github.com/LCPQ/quantum_package
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Prints in selection
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3360bdf993
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@ -17,6 +17,8 @@ copy_buffer
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finalization
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generate_psi_guess
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init_thread
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printout_now
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printout_always
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deinit_thread
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""".split()
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@ -84,6 +86,8 @@ class H_apply(object):
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s[k] = ""
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s["size_max"] = str(1024*128)
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s["copy_buffer"] = "call copy_h_apply_buffer_to_wf"
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s["printout_now"] = """write(output_Dets,*) &
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100.*float(i_generator)/float(N_det_generators), '% in ', wall_2-wall_1, 's'"""
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self.data = s
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def __setitem__(self,key,value):
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@ -154,14 +158,38 @@ class H_apply(object):
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double precision, intent(inout):: pt2(N_st)
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double precision, intent(inout):: norm_pert(N_st)
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double precision, intent(inout):: H_pert_diag(N_st)
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double precision :: delta_pt2(N_st), norm_psi(N_st), pt2_old(N_st)
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PROVIDE CI_electronic_energy N_det_generators key_pattern_not_in_ref
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do k=1,N_st
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pt2(k) = 0.d0
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norm_pert(k) = 0.d0
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H_pert_diag(k) = 0.d0
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norm_psi(k) = 0.d0
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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_Dets,'(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_Dets,'(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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self.data["printout_always"] = """
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do k=1,N_st
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norm_psi(k) = norm_psi(k) + psi_coef(i_generator,k)*psi_coef(i_generator,k)
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delta_pt2(k) = pt2(k) - pt2_old(k)
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enddo
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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_Dets,'(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), &
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wall_2-wall_1
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pt2_old(k) = pt2(k)
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enddo
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"""
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if self.openmp:
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self.data["omp_parallel"] += """&
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!$OMP SHARED(N_st) PRIVATE(e_2_pert_buffer,coef_pert_buffer) &
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@ -214,7 +214,6 @@ subroutine $subroutine_diexc(key_in, hole_1,particl_1, hole_2, particl_2, i_gene
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occ_hole_tmp)
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$omp_end_parallel
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$finalization
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abort_here = abort_all
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end
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subroutine $subroutine_monoexc(key_in, hole_1,particl_1,i_generator $parameters )
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@ -344,7 +343,9 @@ subroutine $subroutine($params_main)
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PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map N_det_reference psi_generators
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integer :: i_generator, k
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double precision :: wall_0, wall_1, wall_2
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call wall_time(wall_1)
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do i_generator=1,N_det_generators
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call $subroutine_diexc(psi_generators(1,1,i_generator), &
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generators_bitmask(1,1,d_hole1,i_bitmask_gen), &
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@ -359,6 +360,12 @@ subroutine $subroutine($params_main)
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if (abort_here) then
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exit
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endif
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call wall_time(wall_2)
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$printout_always
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if (wall_2 - wall_0 > 2.d0) then
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wall_0 = wall_2
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$printout_now
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endif
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enddo
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$copy_buffer
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@ -503,7 +503,7 @@ subroutine i_H_psi(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array)
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double precision :: hij
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integer :: idx(0:Ndet)
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BEGIN_DOC
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! <key|H|psi> for the various Nstate
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! <key|H|psi> for the various Nstates
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END_DOC
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ASSERT (Nint > 0)
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