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Fixed broken filter_integrals in h_apply
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@ -11,6 +11,7 @@ declarations
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decls_main
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decls_main
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deinit_thread
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deinit_thread
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init_main
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init_main
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filter_integrals
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filter2p
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filter2p
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filter2h2p_double
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filter2h2p_double
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filter2h2p_single
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filter2h2p_single
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@ -104,6 +105,11 @@ class H_apply(object):
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s["do_mono_excitations"] = d[do_mono_exc]
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s["do_mono_excitations"] = d[do_mono_exc]
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s["do_double_excitations"] = d[do_double_exc]
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s["do_double_excitations"] = d[do_double_exc]
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s["keys_work"] += "call fill_H_apply_buffer_no_selection(key_idx,keys_out,N_int,iproc)"
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s["keys_work"] += "call fill_H_apply_buffer_no_selection(key_idx,keys_out,N_int,iproc)"
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s["filter_integrals"] = "array_pairs = .True."
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if SingleRef:
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s["filter_integrals"] = """
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call get_mo_bielec_integrals_existing_ik(i_a,j_a,mo_num,array_pairs,mo_integrals_map)
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"""
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s["generate_psi_guess"] = """
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s["generate_psi_guess"] = """
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! Sort H_jj to find the N_states lowest states
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! Sort H_jj to find the N_states lowest states
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@ -240,6 +240,9 @@ subroutine $subroutine_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl
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! hole = a^(+)_j_a(ispin) a_i_a(ispin)|key_in> : single exc :: orb(i_a,ispin) --> orb(j_a,ispin)
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! hole = a^(+)_j_a(ispin) a_i_a(ispin)|key_in> : single exc :: orb(i_a,ispin) --> orb(j_a,ispin)
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hole_save = hole
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hole_save = hole
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! Build array of the non-zero integrals of second excitation
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$filter_integrals
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if (ispin == 1) then
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if (ispin == 1) then
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integer :: jjj
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integer :: jjj
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