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838 lines
54 KiB
Plaintext
Executable File
838 lines
54 KiB
Plaintext
Executable File
# This file contains all the renamings that occured between qp1 and qp2.
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qp_name mo_mono_elec_integral --rename=mo_mono_elec_integrals
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qp_name mo_nucl_elec_integral --rename=mo_nucl_elec_integrals
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qp_name mo_kinetic_integral --rename=mo_kinetic_integrals
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qp_name disk_access_mo_one_integrals --replace="io_mo_one_e_integrals"
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qp_name disk_access_mo_one_integrals --rename="io_mo_one_e_integrals"
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qp_name disk_access_ao_one_integrals --rename="io_ao_one_e_integrals"
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qp_name ao_mono_elec_integral --rename="ao_one_e_integrals"
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qp_name disk_access_ao_integrals --rename="io_ao_two_e_integrals"
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qp_name disk_access_mo_integrals --rename="io_mo_two_e_integrals"
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qp_name io_mo_integrals --rename="io_mo_two_e_integrals"
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qp_name io_ao_integrals --rename="io_ao_two_e_integrals"
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qp_name read_ao_integrals --rename="read_ao_two_e_integrals"
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qp_name read_mo_integrals --rename="read_mo_two_e_integrals"
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qp_name write_mo_integrals --rename="write_mo_two_e_integrals"
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qp_name write_ao_integrals --rename="write_ao_two_e_integrals"
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qp_name ao_two_e_integrals --rename="ao_two_e_ints"
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qp_name mo_two_e_integrals --rename="mo_two_e_ints"
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qp_name mo_two_e_erf_integrals --rename="mo_two_e_erf_ints"
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qp_name ao_two_e_erf_integrals --rename="ao_two_e_erf_ints"
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qp_name ezfio_set_mo_two_e_ints_io_mo_integrals -r ezfio_set_mo_two_e_ints_io_mo_two_e_integrals
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qp_name ezfio_set_ao_two_e_ints_io_ao_integrals -r ezfio_set_ao_two_e_ints_io_ao_two_e_integrals
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qp_name mo_tot_num -r mo_num
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qp_name ezfio_set_mo_basis_mo_tot_num -r ezfio_set_mo_basis_mo_num
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qp_name ezfio_get_mo_basis_mo_tot_num -r ezfio_get_mo_basis_mo_num
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qp_name ezfio_set_ao_two_e_integrals_disk_access_ao_integrals -r ezfio_set_ao_two_e_integrals_io_ao_two_e_integrals
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qp_name ezfio_set_mo_two_e_integrals_disk_access_mo_integrals -r ezfio_set_mo_two_e_integrals_io_mo_two_e_integrals
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qp_name ezfio_set_mo_two_e_integrals_io_mo_two_e_integrals -r ezfio_set_mo_two_e_ints_io_mo_two_e_integrals
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qp_name ezfio_get_mo_two_e_integrals_io_mo_two_e_integrals -r ezfio_get_mo_two_e_ints_io_mo_two_e_integrals
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qp_name ezfio_set_ao_two_e_integrals_io_ao_two_e_integrals -r ezfio_set_ao_two_e_ints_io_ao_two_e_integrals
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qp_name ezfio_get_ao_two_e_integrals_io_ao_two_e_integrals -r ezfio_get_ao_two_e_ints_io_ao_two_e_integrals
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qp_name ezfio_set_ao_two_e_erf_integrals_disk_access_ao_integrals_erf -r ezfio_set_ao_two_e_erf_ints_io_ao_two_e_integrals_erf
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qp_name ezfio_set_mo_two_e_erf_integrals_disk_access_mo_integrals_erf -r ezfio_set_mo_two_e_erf_ints_io_mo_two_e_integrals_erf
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qp_name disk_access_ao_integrals_erf io_ao_integrals_erf
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qp_name disk_access_ao_integrals_erf -r io_ao_integrals_erf
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qp_name disk_access_mo_integrals_erf -r io_mo_integrals_erf
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qp_name write_mo_integrals_erf -r write_mo_two_e_integrals_erf
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qp_name read_mo_integrals_erf -r read_mo_two_e_integrals_erf
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qp_name ao_integrals_n_e
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qp_name ao_nucl_elec_interals -r ao_integrals_n_e
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qp_name ao_nucl_elec_integrals -r ao_integrals_n_e
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qp_name ao_nucl_elec_integrals_per_atom -r ao_integrals_n_e_per_atom
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qp_name bi_elec_ref_bitmask_energy -r ref_bitmask_two_e_energy
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qp_name mono_elec_ref_bitmask_energy -r ref_bitmask_one_e_energy
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qp_name kinetic_ref_bitmask_energy -r ref_bitmask_kinetic_energy
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qp_name nucl_elec_ref_bitmask_energy -r ref_bitmask_e_n_energy
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qp_name disk_access_ao_integrals_erf
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qp_name mo_bielec_integral_jj
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qp_name mo_bielec_integral_jj -r mo_two_e_integrals_jj
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qp_name mo_bielec_integral_jj_anti -r mo_two_e_integrals_jj_anti
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qp_name mo_bielec_integral_jj_anti_from_ao -r mo_two_e_integrals_jj_anti_from_ao
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qp_name mo_bielec_integral_jj_anti_exchange -r mo_two_e_integrals_jj_exchange
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qp_name mo_bielec_integral_jj_exchange -r mo_two_e_integrals_jj_exchange
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qp_name mo_bielec_integral_jj_exchange_from_ao -r mo_two_e_integrals_jj_exchange_from_ao
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qp_name mo_bielec_integral_vv_anti_from_ao -r mo_two_e_integrals_vv_anti_from_ao
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qp_name mo_bielec_integral_vv_exchange_from_ao -r mo_two_e_integrals_vv_exchange_from_ao
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qp_name mo_bielec_integral_vv_from_ao -r mo_two_e_integrals_vv_from_ao
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qp_name mo_bielec_integrals_erf_in_map -r mo_two_e_integrals_erf_in_map
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qp_name mo_bielec_integrals_in_map -r mo_two_e_integrals_in_map
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qp_name ao_bielec_integrals_in_map -r ao_two_e_integrals_in_map
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qp_name ao_bielec_integrals_erf_in_map -r ao_two_e_integrals_erf_in_map
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qp_name mo_mono_elec_integrals -r mo_one_e_integrals
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qp_name mo_nucl_elec_integrals -r mo_integrals_n_e
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qp_name mo_nucl_elec_integrals_per_atom -r mo_integrals_n_e_per_atom
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qp_name I_x1_pol_mult_mono_elec -r I_x1_pol_mult_one_e
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qp_name I_x2_pol_mult_mono_elec -r I_x2_pol_mult_one_e
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qp_name give_polynom_mult_center_mono_elec give_polynomial_mult_center_one_e
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qp_name give_polynom_mult_center_mono_elec -r give_polynomial_mult_center_one_e
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qp_name give_polynom_mult_center_mono_elec_erf -r give_polynomial_mult_center_one_e_erf
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qp_name give_polynom_mult_center_mono_elec_erf_opt -r give_polynomial_mult_center_one_e_erf_opt
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qp_name i_H_j_mono_spin_monoelec -r i_H_j_mono_spin_one_e
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qp_name diag_H_mat_elem_monoelec -r diag_H_mat_elem_one_e
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qp_name i_H_j_monoelec -r i_H_j_one_e
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qp_name get_mo_bielec_integral -r get_two_e_integral
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qp_name ao_bielec_integrals_in_map_slave_tcp -r ao_two_e_integrals_in_map_slave_tcp
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qp_name get_ao_bielec_integrals_non_zero -r get_ao_two_e_integrals_non_zero
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qp_name bielec
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qp_name bielec -r two-electron
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qp_name ao_bielec_integral -r ao_two_e_integral
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qp_name compute_ao_bielec_integrals -r compute_ao_two_e_integrals
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qp_name mo_bielec_integral_jj_from_ao -r mo_two_e_integral_jj_from_ao
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qp_name bielec_tmp_1 -r two_e_tmp_1
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qp_name bielec_tmp_2 -r two_e_tmp_2
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qp_name bielec_tmp_3 -r two_e_tmp_3
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qp_name mo_bielec_integrals_index -r mo_two_e_integrals_index
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qp_name bielec_tmp_0_idx -r two_e_tmp_0_idx
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qp_name bielec_tmp_0 -r two_e_tmp_0
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qp_name get_ao_bielec_integrals -r get_ao_two_e_integrals
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qp_name bielectronic -r two-electron
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qp_name bielec_integrals_index -r two_e_integrals_index
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qp_name mo_bielec_integral -r mo_two_e_integral
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qp_name mo_bielec_integrals_ij -r mo_two_e_integrals_ij
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qp_name get_mo_bielec_integrals_ij -r get_mo_two_e_integrals_ij
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qp_name get_mo_bielec_integrals_i1j1 -r get_mo_two_e_integrals_i1j1
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qp_name get_mo_bielec_integrals_coulomb -r get_mo_two_e_integrals_coulomb
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qp_name get_mo_bielec_integrals_coulomb_ii -r get_mo_two_e_integrals_coulomb_ii
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qp_name get_mo_bielec_integrals_exch_ii -r get_mo_two_e_integrals_exch_ii
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qp_name get_mo_bielec_integrals -r get_mo_two_e_integrals
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qp_name get_ao_bielec_integrals_erf -r get_ao_two_e_integrals_erf
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qp_name save_erf_bielec_ints_mo_into_ints_mo -r save_erf_two_e_ints_mo_into_ints_mo
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qp_name get_mo_bielec_integral_erf -r get_mo_two_e_integral_erf
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qp_name get_ao_bielec_integral_erf -r get_ao_two_e_integral_erf
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qp_name bielec_integrals_index_reverse -r two_e_integrals_index_reverse
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qp_name get_mo_bielec_integrals_erf -r get_mo_two_e_integrals_erf
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qp_name ao_bielec_integral_schwartz -r ao_two_e_integral_schwartz
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qp_name get_mo_bielec_integrals_erf_ij -r get_mo_two_e_integrals_erf_ij
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qp_name get_mo_bielec_integrals_erf_i1j1 -r get_mo_two_e_integrals_erf_i1j1
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qp_name get_mo_bielec_integral_schwartz -r get_mo_two_e_integral_schwartz
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qp_name get_ao_bielec_integrals_erf_non_zero -r get_ao_two_e_integrals_erf_non_zero
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qp_name compute_ao_bielec_integrals_erf -r compute_ao_two_e_integrals_erf
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qp_name mo_bielec_integrals_erf_index -r mo_two_e_integrals_erf_index
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qp_name get_mo_bielec_integrals_erf_exch_ii -r get_mo_two_e_integrals_erf_exch_ii
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qp_name get_mo_bielec_integrals_erf_coulomb_ii -r get_mo_two_e_integrals_erf_coulomb_ii
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qp_name mo_bielec_integral_erf -r mo_two_e_integral_erf
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qp_name i_H_j_bielec -r i_H_j_two_e
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qp_name H_S2_u_0_bielec_nstates_openmp_work -r H_S2_u_0_two_e_nstates_openmp_work
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qp_name H_S2_u_0_bielec_nstates_openmp_work_1 -r H_S2_u_0_two_e_nstates_openmp_work_1
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qp_name H_S2_u_0_bielec_nstates_openmp_work_2 -r H_S2_u_0_two_e_nstates_openmp_work_2
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qp_name H_S2_u_0_bielec_nstates_openmp_work_3 -r H_S2_u_0_two_e_nstates_openmp_work_3
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qp_name H_S2_u_0_bielec_nstates_openmp_work_4 -r H_S2_u_0_two_e_nstates_openmp_work_4
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qp_name H_S2_u_0_bielec_nstates_openmp -r H_S2_u_0_two_e_nstates_openmp
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qp_name ac_operator_bielec -r ac_operator_two_e
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qp_name aa_operator_bielec -r aa_operator_two_e
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qp_name a_operator_bielec -r a_operator_two_e
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qp_name u_0_H_u_0_bielec -r u_0_H_u_0_two_e
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qp_name H_S2_u_0_bielec_nstates_openmp_work_$N_int
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qp_name H_S2_u_0_bielec_nstates_openmp_work_$N_int #-r "H_S2_u_0_two_e_nstates_openmp_work_$N_int"
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qp_name H_S2_u_0_bielec_nstates_openmp_work_$N_int -r "H_S2_u_0_two_e_nstates_openmp_work_$N_int"
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qp_name ao_bielec_integral_erf -r ao_two_e_integral_erf
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qp_name psi_energy_bielec -r psi_energy_two_e
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qp_name ao_bielec_integrals_in_map_slave_inproc -r ao_two_e_integrals_in_map_slave_inproc
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qp_name ao_bielec_integrals_in_map_collector -r ao_two_e_integrals_in_map_collector
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qp_name ao_bielec_integral_schwartz_accel -r ao_two_e_integral_schwartz_accel
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qp_name get_ao_bielec_integral -r get_ao_two_e_integral
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qp_name ao_bielec_integrals_in_map_slave -r ao_two_e_integrals_in_map_slave
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qp_name ao_bielec_integral_erf_schwartz -r ao_two_e_integral_erf_schwartz
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qp_name ao_bielec_integral_schwartz_accel_erf -r ao_two_e_integral_schwartz_accel_erf
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qp_name ao_bielec_integrals_erf_in_map_slave_tcp -r ao_two_e_integrals_erf_in_map_slave_tcp
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qp_name ao_bielec_integrals_erf_in_map_slave -r ao_two_e_integrals_erf_in_map_slave
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qp_name ao_bielec_integrals_erf_in_map_slave_inproc -r ao_two_e_integrals_erf_in_map_slave_inproc
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qp_name ao_bielec_integrals_erf_in_map_collector -r ao_two_e_integrals_erf_in_map_collector
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qp_name save_erf_bielec_ints_ao_into_ints_ao -r save_erf_two_e_ints_ao_into_ints_ao
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qp_name save_erf_bi_elec_integrals_mo -r save_erf_two_e_integrals_mo
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qp_name ao_bi_elec_integral_beta -r ao_two_e_integral_beta
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qp_name ao_bi_elec_integral_alpha -r ao_two_e_integral_alpha
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qp_name ao_bi_elec_integral_alpha_tmp -r ao_two_e_integral_alpha_tmp
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qp_name ao_bi_elec_integral_beta_tmp -r ao_two_e_integral_beta_tmp
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qp_name data_one_body_alpha_dm_mo -r data_one_body_dm_alpha_mo
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qp_name data_one_body_beta_dm_mo -r data_one_body_dm_beta_mo
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qp_name one_body_dm_alpha_ao_for_dft -r one_e_dm_alpha_ao_for_dft
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qp_name one_body_dm_alpha_at_r -r one_e_dm_alpha_at_r
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qp_name one_body_dm_ao_alpha -r one_e_dm_ao_alpha
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qp_name one_body_dm_ao_beta -r one_e_dm_ao_beta
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qp_name one_body_dm_average_mo_for_dft -r one_e_dm_average_mo_for_dft
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qp_name one_body_dm_beta_ao_for_dft -r one_e_dm_beta_ao_for_dft
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qp_name one_body_dm_beta_at_r -r one_e_dm_beta_at_r
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qp_name one_body_dm_dagger_mo_spin_index -r one_e_dm_dagger_mo_spin_index
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qp_name one_body_dm_mo -r one_e_dm_mo
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qp_name one_body_dm_mo_alpha -r one_e_dm_mo_alpha
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qp_name one_body_dm_mo_alpha_average -r one_e_dm_mo_alpha_average
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qp_name one_body_dm_mo_alpha_for_dft -r one_e_dm_mo_alpha_for_dft
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qp_name one_body_dm_mo_beta -r one_e_dm_mo_beta
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qp_name one_body_dm_mo_beta_average -r one_e_dm_mo_beta_average
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qp_name one_body_dm_mo_beta_for_dft -r one_e_dm_mo_beta_for_dft
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qp_name one_body_dm_mo_diff -r one_e_dm_mo_diff
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qp_name one_body_dm_mo_for_dft -r one_e_dm_mo_for_dft
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qp_name one_body_dm_mo_spin_index -r one_e_dm_mo_spin_index
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qp_name one_body_grad_2_dm_alpha_at_r -r one_e_grad_2_dm_alpha_at_r
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qp_name one_body_grad_2_dm_beta_at_r -r one_e_grad_2_dm_beta_at_r
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qp_name one_body_spin_density_ao -r one_e_spin_density_ao
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qp_name one_body_spin_density_mo -r one_e_spin_density_mo
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qp_name one_electron_energy -r one_e_energy
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qp_name one_dm_alpha_in_r -r one_e_dm_alpha_in_r
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qp_name one_dm_and_grad_alpha_in_r -r one_e_dm_and_grad_alpha_in_r
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qp_name one_dm_and_grad_beta_in_r -r one_e_dm_and_grad_beta_in_r
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qp_name one_dm_beta_in_r -r one_e_dm_beta_in_r
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qp_name ezfio_set_aux_quantities_data_one_body_alpha_dm_mo -r ezfio_set_aux_quantities_data_one_e_alpha_dm_mo
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qp_name ezfio_set_aux_quantities_data_one_body_beta_dm_mo -r ezfio_set_aux_quantities_data_one_e_beta_dm_mo
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qp_name data_one_body_dm_alpha_mo -r data_one_e_dm_alpha_mo
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qp_name data_one_body_dm_beta_mo -r data_one_e_dm_beta_mo
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qp_name save_one_body_dm -r save_one_e_dm
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qp_name ezfio_set_aux_quantities_data_one_e_alpha_dm_mo -r ezfio_set_aux_quantities_data_one_e_dm_alpha_mo
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qp_name ezfio_set_aux_quantities_data_one_e_beta_dm_mo -r ezfio_set_aux_quantities_data_one_e_dm_beta_mo
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qp_name two_electron_energy -r two_e_energy
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qp_name do_mono_excitation -r do_single_excitation
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qp_name get_mono_excitation -r get_single_excitation
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qp_name get_mono_excitation_from_fock -r get_single_excitation_from_fock
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qp_name is_connected_to_by_mono -r is_connected_to_by_single
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qp_name connected_to_ref_by_mono -r connected_to_ref_by_single
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qp_name mono_excitation_wee -r single_excitation_wee
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qp_name get_mono_excitation_spin
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qp_name get_mono_excitation_spin -r get_single_excitation_spin
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qp_name get_excitation_degree_vector_mono -r get_excitation_degree_vector_single
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qp_name get_excitation_degree_vector_mono_or_exchange -r get_excitation_degree_vector_single_or_exchange_or_exchange
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qp_name get_excitation_degree_vector_single_or_exchange_or_exchange -r get_excitation_degree_vector_single_or_exchange
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qp_name get_excitation_degree_vector_mono_or_exchange_verbose -r get_excitation_degree_vector_single_or_exchange_verbose
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qp_name i_h_j_mono_spin -r i_h_j_single_spin
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qp_name i_Wee_j_mono -r i_Wee_j_single
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qp_name potential_sr_x_alpha_ao_lda --rename=potential_x_alpha_ao_sr_lda
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qp_name potential_sr_x_beta_ao_lda --rename=potential_x_beta_ao_sr_lda
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qp_name potential_sr_c_alpha_ao_lda --rename=potential_c_alpha_ao_sr_lda
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qp_name potential_sr_c_beta_ao_lda --rename=potential_c_beta_ao_sr_lda
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qp_name potential_sr_xc_alpha_ao_lda --rename=potential_xc_alpha_ao_sr_lda
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qp_name potential_sr_xc_beta_ao_lda --rename=potential_xc_beta_ao_sr_lda
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qp_name potential_sr_x_alpha_ao_pbe --rename=potential_x_alpha_ao_sr_pbe
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qp_name potential_sr_x_beta_ao_pbe --rename=potential_x_beta_ao_sr_pbe
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qp_name potential_sr_c_alpha_ao_pbe --rename=potential_c_alpha_ao_sr_pbe
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qp_name potential_sr_c_beta_ao_pbe --rename=potential_c_beta_ao_sr_pbe
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qp_name potential_sr_xc_alpha_ao_pbe --rename=potential_xc_alpha_ao_sr_pbe
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qp_name potential_sr_xc_beta_ao_pbe --rename=potential_xc_beta_ao_sr_pbe
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qp_name mo_mono_elec_integral --rename=mo_mono_elec_integrals
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qp_name mo_mono_elec_integral --rename=mo_mono_elec_integrals
|
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qp_name mo_nucl_elec_integral --rename=mo_nucl_elec_integrals
|
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qp_name mo_kinetic_integral --rename=mo_kinetic_integrals
|
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qp_name disk_access_mo_one_integrals --rename=io_mo_one_e_integrals
|
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qp_name disk_access_ao_one_integrals --rename=io_ao_one_e_integrals
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qp_name ao_mono_elec_integral --rename=ao_one_e_integrals
|
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qp_name disk_access_ao_integrals --rename=io_ao_two_e_integrals
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qp_name disk_access_mo_integrals --rename=io_mo_two_e_integrals
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qp_name io_mo_integrals --rename=io_mo_two_e_integrals
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qp_name io_ao_integrals --rename=io_ao_two_e_integrals
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qp_name read_ao_integrals --rename=read_ao_two_e_integrals
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qp_name read_mo_integrals --rename=read_mo_two_e_integrals
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qp_name write_mo_integrals --rename=write_mo_two_e_integrals
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qp_name write_ao_integrals --rename=write_ao_two_e_integrals
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qp_name ao_two_e_integrals --rename=ao_two_e_ints
|
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qp_name mo_two_e_integrals --rename=mo_two_e_ints
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qp_name mo_two_e_erf_integrals --rename=mo_two_e_erf_ints
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qp_name ao_two_e_erf_integrals --rename=ao_two_e_erf_ints
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qp_name ezfio_set_mo_two_e_ints_io_mo_integrals -r ezfio_set_mo_two_e_ints_io_mo_two_e_integrals
|
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qp_name ezfio_set_ao_two_e_ints_io_ao_integrals -r ezfio_set_ao_two_e_ints_io_ao_two_e_integrals
|
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qp_name mo_tot_num -r mo_num
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qp_name ezfio_set_mo_basis_mo_tot_num -r ezfio_set_mo_basis_mo_num
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qp_name ezfio_get_mo_basis_mo_tot_num -r ezfio_get_mo_basis_mo_num
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qp_name ezfio_set_ao_two_e_integrals_disk_access_ao_integrals -r ezfio_set_ao_two_e_integrals_io_ao_two_e_integrals
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qp_name ezfio_set_mo_two_e_integrals_disk_access_mo_integrals -r ezfio_set_mo_two_e_integrals_io_mo_two_e_integrals
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qp_name ezfio_set_mo_two_e_integrals_io_mo_two_e_integrals -r ezfio_set_mo_two_e_ints_io_mo_two_e_integrals
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qp_name ezfio_get_mo_two_e_integrals_io_mo_two_e_integrals -r ezfio_get_mo_two_e_ints_io_mo_two_e_integrals
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qp_name ezfio_set_ao_two_e_integrals_io_ao_two_e_integrals -r ezfio_set_ao_two_e_ints_io_ao_two_e_integrals
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qp_name ezfio_get_ao_two_e_integrals_io_ao_two_e_integrals -r ezfio_get_ao_two_e_ints_io_ao_two_e_integrals
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qp_name ezfio_set_ao_two_e_erf_integrals_disk_access_ao_integrals_erf -r ezfio_set_ao_two_e_erf_ints_io_ao_two_e_integrals_erf
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qp_name ezfio_set_mo_two_e_erf_integrals_disk_access_mo_integrals_erf -r ezfio_set_mo_two_e_erf_ints_io_mo_two_e_integrals_erf
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qp_name disk_access_ao_integrals_erf -r io_ao_integrals_erf
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qp_name disk_access_mo_integrals_erf -r io_mo_integrals_erf
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qp_name write_mo_integrals_erf -r write_mo_two_e_integrals_erf
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qp_name read_mo_integrals_erf -r read_mo_two_e_integrals_erf
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qp_name ao_integrals_n_e
|
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qp_name ao_nucl_elec_interals -r ao_integrals_n_e
|
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qp_name ao_nucl_elec_integrals -r ao_integrals_n_e
|
|
qp_name ao_nucl_elec_integrals_per_atom -r ao_integrals_n_e_per_atom
|
|
qp_name bi_elec_ref_bitmask_energy -r ref_bitmask_two_e_energy
|
|
qp_name mono_elec_ref_bitmask_energy -r ref_bitmask_one_e_energy
|
|
qp_name kinetic_ref_bitmask_energy -r ref_bitmask_kinetic_energy
|
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qp_name nucl_elec_ref_bitmask_energy -r ref_bitmask_e_n_energy
|
|
qp_name disk_access_ao_integrals_erf
|
|
qp_name mo_bielec_integral_jj
|
|
qp_name mo_bielec_integral_jj -r mo_two_e_integrals_jj
|
|
qp_name mo_bielec_integral_jj_anti -r mo_two_e_integrals_jj_anti
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|
qp_name mo_bielec_integral_jj_anti_from_ao -r mo_two_e_integrals_jj_anti_from_ao
|
|
qp_name mo_bielec_integral_jj_anti_exchange -r mo_two_e_integrals_jj_exchange
|
|
qp_name mo_bielec_integral_jj_exchange -r mo_two_e_integrals_jj_exchange
|
|
qp_name mo_bielec_integral_jj_exchange_from_ao -r mo_two_e_integrals_jj_exchange_from_ao
|
|
qp_name mo_bielec_integral_vv_anti_from_ao -r mo_two_e_integrals_vv_anti_from_ao
|
|
qp_name mo_bielec_integral_vv_exchange_from_ao -r mo_two_e_integrals_vv_exchange_from_ao
|
|
qp_name mo_bielec_integral_vv_from_ao -r mo_two_e_integrals_vv_from_ao
|
|
qp_name mo_bielec_integrals_erf_in_map -r mo_two_e_integrals_erf_in_map
|
|
qp_name mo_bielec_integrals_in_map -r mo_two_e_integrals_in_map
|
|
qp_name ao_bielec_integrals_in_map -r ao_two_e_integrals_in_map
|
|
qp_name ao_bielec_integrals_erf_in_map -r ao_two_e_integrals_erf_in_map
|
|
qp_name mo_mono_elec_integrals -r mo_one_e_integrals
|
|
qp_name mo_nucl_elec_integrals -r mo_integrals_n_e
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|
qp_name mo_nucl_elec_integrals_per_atom -r mo_integrals_n_e_per_atom
|
|
qp_name I_x1_pol_mult_mono_elec -r I_x1_pol_mult_one_e
|
|
qp_name I_x2_pol_mult_mono_elec -r I_x2_pol_mult_one_e
|
|
qp_name give_polynom_mult_center_mono_elec -r give_polynomial_mult_center_one_e
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qp_name give_polynom_mult_center_mono_elec_erf -r give_polynomial_mult_center_one_e_erf
|
|
qp_name give_polynom_mult_center_mono_elec_erf_opt -r give_polynomial_mult_center_one_e_erf_opt
|
|
qp_name i_H_j_mono_spin_monoelec -r i_H_j_mono_spin_one_e
|
|
qp_name diag_H_mat_elem_monoelec -r diag_H_mat_elem_one_e
|
|
qp_name i_H_j_monoelec -r i_H_j_one_e
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|
qp_name get_mo_bielec_integral -r get_two_e_integral
|
|
qp_name ao_bielec_integrals_in_map_slave_tcp -r ao_two_e_integrals_in_map_slave_tcp
|
|
qp_name get_ao_bielec_integrals_non_zero -r get_ao_two_e_integrals_non_zero
|
|
qp_name bielec
|
|
qp_name bielec -r two-electron
|
|
qp_name ao_bielec_integral -r ao_two_e_integral
|
|
qp_name compute_ao_bielec_integrals -r compute_ao_two_e_integrals
|
|
qp_name mo_bielec_integral_jj_from_ao -r mo_two_e_integral_jj_from_ao
|
|
qp_name bielec_tmp_1 -r two_e_tmp_1
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|
qp_name bielec_tmp_2 -r two_e_tmp_2
|
|
qp_name bielec_tmp_3 -r two_e_tmp_3
|
|
qp_name mo_bielec_integrals_index -r mo_two_e_integrals_index
|
|
qp_name bielec_tmp_0_idx -r two_e_tmp_0_idx
|
|
qp_name bielec_tmp_0 -r two_e_tmp_0
|
|
qp_name get_ao_bielec_integrals -r get_ao_two_e_integrals
|
|
qp_name bielectronic -r two-electron
|
|
qp_name bielec_integrals_index -r two_e_integrals_index
|
|
qp_name mo_bielec_integral -r mo_two_e_integral
|
|
qp_name mo_bielec_integrals_ij -r mo_two_e_integrals_ij
|
|
qp_name get_mo_bielec_integrals_ij -r get_mo_two_e_integrals_ij
|
|
qp_name get_mo_bielec_integrals_i1j1 -r get_mo_two_e_integrals_i1j1
|
|
qp_name get_mo_bielec_integrals_coulomb -r get_mo_two_e_integrals_coulomb
|
|
qp_name get_mo_bielec_integrals_coulomb_ii -r get_mo_two_e_integrals_coulomb_ii
|
|
qp_name get_mo_bielec_integrals_exch_ii -r get_mo_two_e_integrals_exch_ii
|
|
qp_name get_mo_bielec_integrals -r get_mo_two_e_integrals
|
|
qp_name get_ao_bielec_integrals_erf -r get_ao_two_e_integrals_erf
|
|
qp_name save_erf_bielec_ints_mo_into_ints_mo -r save_erf_two_e_ints_mo_into_ints_mo
|
|
qp_name get_mo_bielec_integral_erf -r get_mo_two_e_integral_erf
|
|
qp_name get_ao_bielec_integral_erf -r get_ao_two_e_integral_erf
|
|
qp_name bielec_integrals_index_reverse -r two_e_integrals_index_reverse
|
|
qp_name get_mo_bielec_integrals_erf -r get_mo_two_e_integrals_erf
|
|
qp_name ao_bielec_integral_schwartz -r ao_two_e_integral_schwartz
|
|
qp_name get_mo_bielec_integrals_erf_ij -r get_mo_two_e_integrals_erf_ij
|
|
qp_name get_mo_bielec_integrals_erf_i1j1 -r get_mo_two_e_integrals_erf_i1j1
|
|
qp_name get_mo_bielec_integral_schwartz -r get_mo_two_e_integral_schwartz
|
|
qp_name get_ao_bielec_integrals_erf_non_zero -r get_ao_two_e_integrals_erf_non_zero
|
|
qp_name compute_ao_bielec_integrals_erf -r compute_ao_two_e_integrals_erf
|
|
qp_name mo_bielec_integrals_erf_index -r mo_two_e_integrals_erf_index
|
|
qp_name get_mo_bielec_integrals_erf_exch_ii -r get_mo_two_e_integrals_erf_exch_ii
|
|
qp_name get_mo_bielec_integrals_erf_coulomb_ii -r get_mo_two_e_integrals_erf_coulomb_ii
|
|
qp_name mo_bielec_integral_erf -r mo_two_e_integral_erf
|
|
qp_name i_H_j_bielec -r i_H_j_two_e
|
|
qp_name H_S2_u_0_bielec_nstates_openmp_work -r H_S2_u_0_two_e_nstates_openmp_work
|
|
qp_name H_S2_u_0_bielec_nstates_openmp_work_1 -r H_S2_u_0_two_e_nstates_openmp_work_1
|
|
qp_name H_S2_u_0_bielec_nstates_openmp_work_2 -r H_S2_u_0_two_e_nstates_openmp_work_2
|
|
qp_name H_S2_u_0_bielec_nstates_openmp_work_3 -r H_S2_u_0_two_e_nstates_openmp_work_3
|
|
qp_name H_S2_u_0_bielec_nstates_openmp_work_4 -r H_S2_u_0_two_e_nstates_openmp_work_4
|
|
qp_name H_S2_u_0_bielec_nstates_openmp -r H_S2_u_0_two_e_nstates_openmp
|
|
qp_name ac_operator_bielec -r ac_operator_two_e
|
|
qp_name aa_operator_bielec -r aa_operator_two_e
|
|
qp_name a_operator_bielec -r a_operator_two_e
|
|
qp_name u_0_H_u_0_bielec -r u_0_H_u_0_two_e
|
|
qp_name H_S2_u_0_bielec_nstates_openmp_work_
|
|
qp_name H_S2_u_0_bielec_nstates_openmp_work_
|
|
qp_name H_S2_u_0_bielec_nstates_openmp_work_ -r H_S2_u_0_two_e_nstates_openmp_work_
|
|
qp_name ao_bielec_integral_erf -r ao_two_e_integral_erf
|
|
qp_name psi_energy_bielec -r psi_energy_two_e
|
|
qp_name ao_bielec_integrals_in_map_slave_inproc -r ao_two_e_integrals_in_map_slave_inproc
|
|
qp_name ao_bielec_integrals_in_map_collector -r ao_two_e_integrals_in_map_collector
|
|
qp_name ao_bielec_integral_schwartz_accel -r ao_two_e_integral_schwartz_accel
|
|
qp_name get_ao_bielec_integral -r get_ao_two_e_integral
|
|
qp_name ao_bielec_integrals_in_map_slave -r ao_two_e_integrals_in_map_slave
|
|
qp_name ao_bielec_integral_erf_schwartz -r ao_two_e_integral_erf_schwartz
|
|
qp_name ao_bielec_integral_schwartz_accel_erf -r ao_two_e_integral_schwartz_accel_erf
|
|
qp_name ao_bielec_integrals_erf_in_map_slave_tcp -r ao_two_e_integrals_erf_in_map_slave_tcp
|
|
qp_name ao_bielec_integrals_erf_in_map_slave -r ao_two_e_integrals_erf_in_map_slave
|
|
qp_name ao_bielec_integrals_erf_in_map_slave_inproc -r ao_two_e_integrals_erf_in_map_slave_inproc
|
|
qp_name ao_bielec_integrals_erf_in_map_collector -r ao_two_e_integrals_erf_in_map_collector
|
|
qp_name save_erf_bielec_ints_ao_into_ints_ao -r save_erf_two_e_ints_ao_into_ints_ao
|
|
qp_name save_erf_bi_elec_integrals_mo -r save_erf_two_e_integrals_mo
|
|
qp_name ao_bi_elec_integral_beta -r ao_two_e_integral_beta
|
|
qp_name ao_bi_elec_integral_alpha -r ao_two_e_integral_alpha
|
|
qp_name ao_bi_elec_integral_alpha_tmp -r ao_two_e_integral_alpha_tmp
|
|
qp_name ao_bi_elec_integral_beta_tmp -r ao_two_e_integral_beta_tmp
|
|
qp_name data_one_body_alpha_dm_mo -r data_one_body_dm_alpha_mo
|
|
qp_name data_one_body_beta_dm_mo -r data_one_body_dm_beta_mo
|
|
qp_name one_body_dm_alpha_ao_for_dft -r one_e_dm_alpha_ao_for_dft
|
|
qp_name one_body_dm_alpha_at_r -r one_e_dm_alpha_at_r
|
|
qp_name one_body_dm_ao_alpha -r one_e_dm_ao_alpha
|
|
qp_name one_body_dm_ao_beta -r one_e_dm_ao_beta
|
|
qp_name one_body_dm_average_mo_for_dft -r one_e_dm_average_mo_for_dft
|
|
qp_name one_body_dm_beta_ao_for_dft -r one_e_dm_beta_ao_for_dft
|
|
qp_name one_body_dm_beta_at_r -r one_e_dm_beta_at_r
|
|
qp_name one_body_dm_dagger_mo_spin_index -r one_e_dm_dagger_mo_spin_index
|
|
qp_name one_body_dm_mo -r one_e_dm_mo
|
|
qp_name one_body_dm_mo_alpha -r one_e_dm_mo_alpha
|
|
qp_name one_body_dm_mo_alpha_average -r one_e_dm_mo_alpha_average
|
|
qp_name one_body_dm_mo_alpha_for_dft -r one_e_dm_mo_alpha_for_dft
|
|
qp_name one_body_dm_mo_beta -r one_e_dm_mo_beta
|
|
qp_name one_body_dm_mo_beta_average -r one_e_dm_mo_beta_average
|
|
qp_name one_body_dm_mo_beta_for_dft -r one_e_dm_mo_beta_for_dft
|
|
qp_name one_body_dm_mo_diff -r one_e_dm_mo_diff
|
|
qp_name one_body_dm_mo_for_dft -r one_e_dm_mo_for_dft
|
|
qp_name one_body_dm_mo_spin_index -r one_e_dm_mo_spin_index
|
|
qp_name one_body_grad_2_dm_alpha_at_r -r one_e_grad_2_dm_alpha_at_r
|
|
qp_name one_body_grad_2_dm_beta_at_r -r one_e_grad_2_dm_beta_at_r
|
|
qp_name one_body_spin_density_ao -r one_e_spin_density_ao
|
|
qp_name one_body_spin_density_mo -r one_e_spin_density_mo
|
|
qp_name one_electron_energy -r one_e_energy
|
|
qp_name one_dm_alpha_in_r -r one_e_dm_alpha_in_r
|
|
qp_name one_dm_and_grad_alpha_in_r -r one_e_dm_and_grad_alpha_in_r
|
|
qp_name one_dm_and_grad_beta_in_r -r one_e_dm_and_grad_beta_in_r
|
|
qp_name one_dm_beta_in_r -r one_e_dm_beta_in_r
|
|
qp_name ezfio_set_aux_quantities_data_one_body_alpha_dm_mo -r ezfio_set_aux_quantities_data_one_e_alpha_dm_mo
|
|
qp_name ezfio_set_aux_quantities_data_one_body_beta_dm_mo -r ezfio_set_aux_quantities_data_one_e_beta_dm_mo
|
|
qp_name data_one_body_dm_alpha_mo -r data_one_e_dm_alpha_mo
|
|
qp_name data_one_body_dm_beta_mo -r data_one_e_dm_beta_mo
|
|
qp_name save_one_body_dm -r save_one_e_dm
|
|
qp_name ezfio_set_aux_quantities_data_one_e_alpha_dm_mo -r ezfio_set_aux_quantities_data_one_e_dm_alpha_mo
|
|
qp_name ezfio_set_aux_quantities_data_one_e_beta_dm_mo -r ezfio_set_aux_quantities_data_one_e_dm_beta_mo
|
|
qp_name two_electron_energy -r two_e_energy
|
|
qp_name do_mono_excitation -r do_single_excitation
|
|
qp_name get_mono_excitation -r get_single_excitation
|
|
qp_name get_mono_excitation_from_fock -r get_single_excitation_from_fock
|
|
qp_name is_connected_to_by_mono -r is_connected_to_by_single
|
|
qp_name connected_to_ref_by_mono -r connected_to_ref_by_single
|
|
qp_name mono_excitation_wee -r single_excitation_wee
|
|
qp_name get_mono_excitation_spin
|
|
qp_name get_mono_excitation_spin -r get_single_excitation_spin
|
|
qp_name get_excitation_degree_vector_mono -r get_excitation_degree_vector_single
|
|
qp_name get_excitation_degree_vector_mono_or_exchange -r get_excitation_degree_vector_single_or_exchange_or_exchange
|
|
qp_name get_excitation_degree_vector_single_or_exchange_or_exchange -r get_excitation_degree_vector_single_or_exchange
|
|
qp_name get_excitation_degree_vector_mono_or_exchange_verbose -r get_excitation_degree_vector_single_or_exchange_verbose
|
|
qp_name i_h_j_mono_spin -r i_h_j_single_spin
|
|
qp_name i_Wee_j_mono -r i_Wee_j_single
|
|
qp_name potential_sr_x_alpha_ao_lda --rename=potential_x_alpha_ao_sr_lda
|
|
qp_name potential_sr_x_beta_ao_lda --rename=potential_x_beta_ao_sr_lda
|
|
qp_name potential_sr_c_alpha_ao_lda --rename=potential_c_alpha_ao_sr_lda
|
|
qp_name potential_sr_c_beta_ao_lda --rename=potential_c_beta_ao_sr_lda
|
|
qp_name potential_sr_xc_alpha_ao_lda --rename=potential_xc_alpha_ao_sr_lda
|
|
qp_name potential_sr_xc_beta_ao_lda --rename=potential_xc_beta_ao_sr_lda
|
|
qp_name potential_sr_x_alpha_ao_pbe --rename=potential_x_alpha_ao_sr_pbe
|
|
qp_name potential_sr_x_beta_ao_pbe --rename=potential_x_beta_ao_sr_pbe
|
|
qp_name potential_sr_c_alpha_ao_pbe --rename=potential_c_alpha_ao_sr_pbe
|
|
qp_name potential_sr_c_beta_ao_pbe --rename=potential_c_beta_ao_sr_pbe
|
|
qp_name potential_sr_xc_alpha_ao_pbe --rename=potential_xc_alpha_ao_sr_pbe
|
|
qp_name potential_sr_xc_beta_ao_pbe --rename=potential_xc_beta_ao_sr_pbe
|
|
qp_name mo_mono_elec_integral --rename=mo_mono_elec_integrals
|
|
qp_name mo_mono_elec_integral --rename=mo_mono_elec_integrals
|
|
qp_name mo_nucl_elec_integral --rename=mo_nucl_elec_integrals
|
|
qp_name mo_kinetic_integral --rename=mo_kinetic_integrals
|
|
qp_name disk_access_mo_one_integrals --rename=io_mo_one_e_integrals
|
|
qp_name disk_access_ao_one_integrals --rename=io_ao_one_e_integrals
|
|
qp_name ao_mono_elec_integral --rename=ao_one_e_integrals
|
|
qp_name disk_access_ao_integrals --rename=io_ao_two_e_integrals
|
|
qp_name disk_access_mo_integrals --rename=io_mo_two_e_integrals
|
|
qp_name io_mo_integrals --rename=io_mo_two_e_integrals
|
|
qp_name io_ao_integrals --rename=io_ao_two_e_integrals
|
|
qp_name read_ao_integrals --rename=read_ao_two_e_integrals
|
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qp_name read_mo_integrals --rename=read_mo_two_e_integrals
|
|
qp_name write_mo_integrals --rename=write_mo_two_e_integrals
|
|
qp_name write_ao_integrals --rename=write_ao_two_e_integrals
|
|
qp_name ao_two_e_integrals --rename=ao_two_e_ints
|
|
qp_name mo_two_e_integrals --rename=mo_two_e_ints
|
|
qp_name mo_two_e_erf_integrals --rename=mo_two_e_erf_ints
|
|
qp_name ao_two_e_erf_integrals --rename=ao_two_e_erf_ints
|
|
qp_name ezfio_set_mo_two_e_ints_io_mo_integrals -r ezfio_set_mo_two_e_ints_io_mo_two_e_integrals
|
|
qp_name ezfio_set_ao_two_e_ints_io_ao_integrals -r ezfio_set_ao_two_e_ints_io_ao_two_e_integrals
|
|
qp_name mo_tot_num -r mo_num
|
|
qp_name ezfio_set_mo_basis_mo_tot_num -r ezfio_set_mo_basis_mo_num
|
|
qp_name ezfio_get_mo_basis_mo_tot_num -r ezfio_get_mo_basis_mo_num
|
|
qp_name ezfio_set_ao_two_e_integrals_disk_access_ao_integrals -r ezfio_set_ao_two_e_integrals_io_ao_two_e_integrals
|
|
qp_name ezfio_set_mo_two_e_integrals_disk_access_mo_integrals -r ezfio_set_mo_two_e_integrals_io_mo_two_e_integrals
|
|
qp_name ezfio_set_mo_two_e_integrals_io_mo_two_e_integrals -r ezfio_set_mo_two_e_ints_io_mo_two_e_integrals
|
|
qp_name ezfio_get_mo_two_e_integrals_io_mo_two_e_integrals -r ezfio_get_mo_two_e_ints_io_mo_two_e_integrals
|
|
qp_name ezfio_set_ao_two_e_integrals_io_ao_two_e_integrals -r ezfio_set_ao_two_e_ints_io_ao_two_e_integrals
|
|
qp_name ezfio_get_ao_two_e_integrals_io_ao_two_e_integrals -r ezfio_get_ao_two_e_ints_io_ao_two_e_integrals
|
|
qp_name ezfio_set_ao_two_e_erf_integrals_disk_access_ao_integrals_erf -r ezfio_set_ao_two_e_erf_ints_io_ao_two_e_integrals_erf
|
|
qp_name ezfio_set_mo_two_e_erf_integrals_disk_access_mo_integrals_erf -r ezfio_set_mo_two_e_erf_ints_io_mo_two_e_integrals_erf
|
|
qp_name disk_access_ao_integrals_erf -r io_ao_integrals_erf
|
|
qp_name disk_access_mo_integrals_erf -r io_mo_integrals_erf
|
|
qp_name write_mo_integrals_erf -r write_mo_two_e_integrals_erf
|
|
qp_name read_mo_integrals_erf -r read_mo_two_e_integrals_erf
|
|
qp_name ao_integrals_n_e
|
|
qp_name ao_nucl_elec_interals -r ao_integrals_n_e
|
|
qp_name ao_nucl_elec_integrals -r ao_integrals_n_e
|
|
qp_name ao_nucl_elec_integrals_per_atom -r ao_integrals_n_e_per_atom
|
|
qp_name bi_elec_ref_bitmask_energy -r ref_bitmask_two_e_energy
|
|
qp_name mono_elec_ref_bitmask_energy -r ref_bitmask_one_e_energy
|
|
qp_name kinetic_ref_bitmask_energy -r ref_bitmask_kinetic_energy
|
|
qp_name nucl_elec_ref_bitmask_energy -r ref_bitmask_e_n_energy
|
|
qp_name disk_access_ao_integrals_erf
|
|
qp_name mo_bielec_integral_jj
|
|
qp_name mo_bielec_integral_jj -r mo_two_e_integrals_jj
|
|
qp_name mo_bielec_integral_jj_anti -r mo_two_e_integrals_jj_anti
|
|
qp_name mo_bielec_integral_jj_anti_from_ao -r mo_two_e_integrals_jj_anti_from_ao
|
|
qp_name mo_bielec_integral_jj_anti_exchange -r mo_two_e_integrals_jj_exchange
|
|
qp_name mo_bielec_integral_jj_exchange -r mo_two_e_integrals_jj_exchange
|
|
qp_name mo_bielec_integral_jj_exchange_from_ao -r mo_two_e_integrals_jj_exchange_from_ao
|
|
qp_name mo_bielec_integral_vv_anti_from_ao -r mo_two_e_integrals_vv_anti_from_ao
|
|
qp_name mo_bielec_integral_vv_exchange_from_ao -r mo_two_e_integrals_vv_exchange_from_ao
|
|
qp_name mo_bielec_integral_vv_from_ao -r mo_two_e_integrals_vv_from_ao
|
|
qp_name mo_bielec_integrals_erf_in_map -r mo_two_e_integrals_erf_in_map
|
|
qp_name mo_bielec_integrals_in_map -r mo_two_e_integrals_in_map
|
|
qp_name ao_bielec_integrals_in_map -r ao_two_e_integrals_in_map
|
|
qp_name ao_bielec_integrals_erf_in_map -r ao_two_e_integrals_erf_in_map
|
|
qp_name mo_mono_elec_integrals -r mo_one_e_integrals
|
|
qp_name mo_nucl_elec_integrals -r mo_integrals_n_e
|
|
qp_name mo_nucl_elec_integrals_per_atom -r mo_integrals_n_e_per_atom
|
|
qp_name I_x1_pol_mult_mono_elec -r I_x1_pol_mult_one_e
|
|
qp_name I_x2_pol_mult_mono_elec -r I_x2_pol_mult_one_e
|
|
qp_name give_polynom_mult_center_mono_elec -r give_polynomial_mult_center_one_e
|
|
qp_name give_polynom_mult_center_mono_elec_erf -r give_polynomial_mult_center_one_e_erf
|
|
qp_name give_polynom_mult_center_mono_elec_erf_opt -r give_polynomial_mult_center_one_e_erf_opt
|
|
qp_name i_H_j_mono_spin_monoelec -r i_H_j_mono_spin_one_e
|
|
qp_name diag_H_mat_elem_monoelec -r diag_H_mat_elem_one_e
|
|
qp_name i_H_j_monoelec -r i_H_j_one_e
|
|
qp_name get_mo_bielec_integral -r get_two_e_integral
|
|
qp_name ao_bielec_integrals_in_map_slave_tcp -r ao_two_e_integrals_in_map_slave_tcp
|
|
qp_name get_ao_bielec_integrals_non_zero -r get_ao_two_e_integrals_non_zero
|
|
qp_name bielec
|
|
qp_name bielec -r two-electron
|
|
qp_name ao_bielec_integral -r ao_two_e_integral
|
|
qp_name compute_ao_bielec_integrals -r compute_ao_two_e_integrals
|
|
qp_name mo_bielec_integral_jj_from_ao -r mo_two_e_integral_jj_from_ao
|
|
qp_name bielec_tmp_1 -r two_e_tmp_1
|
|
qp_name bielec_tmp_2 -r two_e_tmp_2
|
|
qp_name bielec_tmp_3 -r two_e_tmp_3
|
|
qp_name mo_bielec_integrals_index -r mo_two_e_integrals_index
|
|
qp_name bielec_tmp_0_idx -r two_e_tmp_0_idx
|
|
qp_name bielec_tmp_0 -r two_e_tmp_0
|
|
qp_name get_ao_bielec_integrals -r get_ao_two_e_integrals
|
|
qp_name bielectronic -r two-electron
|
|
qp_name bielec_integrals_index -r two_e_integrals_index
|
|
qp_name mo_bielec_integral -r mo_two_e_integral
|
|
qp_name mo_bielec_integrals_ij -r mo_two_e_integrals_ij
|
|
qp_name get_mo_bielec_integrals_ij -r get_mo_two_e_integrals_ij
|
|
qp_name get_mo_bielec_integrals_i1j1 -r get_mo_two_e_integrals_i1j1
|
|
qp_name get_mo_bielec_integrals_coulomb -r get_mo_two_e_integrals_coulomb
|
|
qp_name get_mo_bielec_integrals_coulomb_ii -r get_mo_two_e_integrals_coulomb_ii
|
|
qp_name get_mo_bielec_integrals_exch_ii -r get_mo_two_e_integrals_exch_ii
|
|
qp_name get_mo_bielec_integrals -r get_mo_two_e_integrals
|
|
qp_name get_ao_bielec_integrals_erf -r get_ao_two_e_integrals_erf
|
|
qp_name save_erf_bielec_ints_mo_into_ints_mo -r save_erf_two_e_ints_mo_into_ints_mo
|
|
qp_name get_mo_bielec_integral_erf -r get_mo_two_e_integral_erf
|
|
qp_name get_ao_bielec_integral_erf -r get_ao_two_e_integral_erf
|
|
qp_name bielec_integrals_index_reverse -r two_e_integrals_index_reverse
|
|
qp_name get_mo_bielec_integrals_erf -r get_mo_two_e_integrals_erf
|
|
qp_name ao_bielec_integral_schwartz -r ao_two_e_integral_schwartz
|
|
qp_name get_mo_bielec_integrals_erf_ij -r get_mo_two_e_integrals_erf_ij
|
|
qp_name get_mo_bielec_integrals_erf_i1j1 -r get_mo_two_e_integrals_erf_i1j1
|
|
qp_name get_mo_bielec_integral_schwartz -r get_mo_two_e_integral_schwartz
|
|
qp_name get_ao_bielec_integrals_erf_non_zero -r get_ao_two_e_integrals_erf_non_zero
|
|
qp_name compute_ao_bielec_integrals_erf -r compute_ao_two_e_integrals_erf
|
|
qp_name mo_bielec_integrals_erf_index -r mo_two_e_integrals_erf_index
|
|
qp_name get_mo_bielec_integrals_erf_exch_ii -r get_mo_two_e_integrals_erf_exch_ii
|
|
qp_name get_mo_bielec_integrals_erf_coulomb_ii -r get_mo_two_e_integrals_erf_coulomb_ii
|
|
qp_name mo_bielec_integral_erf -r mo_two_e_integral_erf
|
|
qp_name i_H_j_bielec -r i_H_j_two_e
|
|
qp_name H_S2_u_0_bielec_nstates_openmp_work -r H_S2_u_0_two_e_nstates_openmp_work
|
|
qp_name H_S2_u_0_bielec_nstates_openmp_work_1 -r H_S2_u_0_two_e_nstates_openmp_work_1
|
|
qp_name H_S2_u_0_bielec_nstates_openmp_work_2 -r H_S2_u_0_two_e_nstates_openmp_work_2
|
|
qp_name H_S2_u_0_bielec_nstates_openmp_work_3 -r H_S2_u_0_two_e_nstates_openmp_work_3
|
|
qp_name H_S2_u_0_bielec_nstates_openmp_work_4 -r H_S2_u_0_two_e_nstates_openmp_work_4
|
|
qp_name H_S2_u_0_bielec_nstates_openmp -r H_S2_u_0_two_e_nstates_openmp
|
|
qp_name ac_operator_bielec -r ac_operator_two_e
|
|
qp_name aa_operator_bielec -r aa_operator_two_e
|
|
qp_name a_operator_bielec -r a_operator_two_e
|
|
qp_name u_0_H_u_0_bielec -r u_0_H_u_0_two_e
|
|
qp_name H_S2_u_0_bielec_nstates_openmp_work_
|
|
qp_name H_S2_u_0_bielec_nstates_openmp_work_
|
|
qp_name H_S2_u_0_bielec_nstates_openmp_work_ -r H_S2_u_0_two_e_nstates_openmp_work_
|
|
qp_name ao_bielec_integral_erf -r ao_two_e_integral_erf
|
|
qp_name psi_energy_bielec -r psi_energy_two_e
|
|
qp_name ao_bielec_integrals_in_map_slave_inproc -r ao_two_e_integrals_in_map_slave_inproc
|
|
qp_name ao_bielec_integrals_in_map_collector -r ao_two_e_integrals_in_map_collector
|
|
qp_name ao_bielec_integral_schwartz_accel -r ao_two_e_integral_schwartz_accel
|
|
qp_name get_ao_bielec_integral -r get_ao_two_e_integral
|
|
qp_name ao_bielec_integrals_in_map_slave -r ao_two_e_integrals_in_map_slave
|
|
qp_name ao_bielec_integral_erf_schwartz -r ao_two_e_integral_erf_schwartz
|
|
qp_name ao_bielec_integral_schwartz_accel_erf -r ao_two_e_integral_schwartz_accel_erf
|
|
qp_name ao_bielec_integrals_erf_in_map_slave_tcp -r ao_two_e_integrals_erf_in_map_slave_tcp
|
|
qp_name ao_bielec_integrals_erf_in_map_slave -r ao_two_e_integrals_erf_in_map_slave
|
|
qp_name ao_bielec_integrals_erf_in_map_slave_inproc -r ao_two_e_integrals_erf_in_map_slave_inproc
|
|
qp_name ao_bielec_integrals_erf_in_map_collector -r ao_two_e_integrals_erf_in_map_collector
|
|
qp_name save_erf_bielec_ints_ao_into_ints_ao -r save_erf_two_e_ints_ao_into_ints_ao
|
|
qp_name save_erf_bi_elec_integrals_mo -r save_erf_two_e_integrals_mo
|
|
qp_name ao_bi_elec_integral_beta -r ao_two_e_integral_beta
|
|
qp_name ao_bi_elec_integral_alpha -r ao_two_e_integral_alpha
|
|
qp_name ao_bi_elec_integral_alpha_tmp -r ao_two_e_integral_alpha_tmp
|
|
qp_name ao_bi_elec_integral_beta_tmp -r ao_two_e_integral_beta_tmp
|
|
qp_name data_one_body_alpha_dm_mo -r data_one_body_dm_alpha_mo
|
|
qp_name data_one_body_beta_dm_mo -r data_one_body_dm_beta_mo
|
|
qp_name one_body_dm_alpha_ao_for_dft -r one_e_dm_alpha_ao_for_dft
|
|
qp_name one_body_dm_alpha_at_r -r one_e_dm_alpha_at_r
|
|
qp_name one_body_dm_ao_alpha -r one_e_dm_ao_alpha
|
|
qp_name one_body_dm_ao_beta -r one_e_dm_ao_beta
|
|
qp_name one_body_dm_average_mo_for_dft -r one_e_dm_average_mo_for_dft
|
|
qp_name one_body_dm_beta_ao_for_dft -r one_e_dm_beta_ao_for_dft
|
|
qp_name one_body_dm_beta_at_r -r one_e_dm_beta_at_r
|
|
qp_name one_body_dm_dagger_mo_spin_index -r one_e_dm_dagger_mo_spin_index
|
|
qp_name one_body_dm_mo -r one_e_dm_mo
|
|
qp_name one_body_dm_mo_alpha -r one_e_dm_mo_alpha
|
|
qp_name one_body_dm_mo_alpha_average -r one_e_dm_mo_alpha_average
|
|
qp_name one_body_dm_mo_alpha_for_dft -r one_e_dm_mo_alpha_for_dft
|
|
qp_name one_body_dm_mo_beta -r one_e_dm_mo_beta
|
|
qp_name one_body_dm_mo_beta_average -r one_e_dm_mo_beta_average
|
|
qp_name one_body_dm_mo_beta_for_dft -r one_e_dm_mo_beta_for_dft
|
|
qp_name one_body_dm_mo_diff -r one_e_dm_mo_diff
|
|
qp_name one_body_dm_mo_for_dft -r one_e_dm_mo_for_dft
|
|
qp_name one_body_dm_mo_spin_index -r one_e_dm_mo_spin_index
|
|
qp_name one_body_grad_2_dm_alpha_at_r -r one_e_grad_2_dm_alpha_at_r
|
|
qp_name one_body_grad_2_dm_beta_at_r -r one_e_grad_2_dm_beta_at_r
|
|
qp_name one_body_spin_density_ao -r one_e_spin_density_ao
|
|
qp_name one_body_spin_density_mo -r one_e_spin_density_mo
|
|
qp_name one_electron_energy -r one_e_energy
|
|
qp_name one_dm_alpha_in_r -r one_e_dm_alpha_in_r
|
|
qp_name one_dm_and_grad_alpha_in_r -r one_e_dm_and_grad_alpha_in_r
|
|
qp_name one_dm_and_grad_beta_in_r -r one_e_dm_and_grad_beta_in_r
|
|
qp_name one_dm_beta_in_r -r one_e_dm_beta_in_r
|
|
qp_name ezfio_set_aux_quantities_data_one_body_alpha_dm_mo -r ezfio_set_aux_quantities_data_one_e_alpha_dm_mo
|
|
qp_name ezfio_set_aux_quantities_data_one_body_beta_dm_mo -r ezfio_set_aux_quantities_data_one_e_beta_dm_mo
|
|
qp_name data_one_body_dm_alpha_mo -r data_one_e_dm_alpha_mo
|
|
qp_name data_one_body_dm_beta_mo -r data_one_e_dm_beta_mo
|
|
qp_name save_one_body_dm -r save_one_e_dm
|
|
qp_name ezfio_set_aux_quantities_data_one_e_alpha_dm_mo -r ezfio_set_aux_quantities_data_one_e_dm_alpha_mo
|
|
qp_name ezfio_set_aux_quantities_data_one_e_beta_dm_mo -r ezfio_set_aux_quantities_data_one_e_dm_beta_mo
|
|
qp_name two_electron_energy -r two_e_energy
|
|
qp_name do_mono_excitation -r do_single_excitation
|
|
qp_name get_mono_excitation -r get_single_excitation
|
|
qp_name get_mono_excitation_from_fock -r get_single_excitation_from_fock
|
|
qp_name is_connected_to_by_mono -r is_connected_to_by_single
|
|
qp_name connected_to_ref_by_mono -r connected_to_ref_by_single
|
|
qp_name mono_excitation_wee -r single_excitation_wee
|
|
qp_name get_mono_excitation_spin
|
|
qp_name get_mono_excitation_spin -r get_single_excitation_spin
|
|
qp_name get_excitation_degree_vector_mono -r get_excitation_degree_vector_single
|
|
qp_name get_excitation_degree_vector_mono_or_exchange -r get_excitation_degree_vector_single_or_exchange_or_exchange
|
|
qp_name get_excitation_degree_vector_single_or_exchange_or_exchange -r get_excitation_degree_vector_single_or_exchange
|
|
qp_name get_excitation_degree_vector_mono_or_exchange_verbose -r get_excitation_degree_vector_single_or_exchange_verbose
|
|
qp_name i_h_j_mono_spin -r i_h_j_single_spin
|
|
qp_name i_Wee_j_mono -r i_Wee_j_single
|
|
qp_name potential_sr_x_alpha_ao_lda --rename=potential_x_alpha_ao_sr_lda
|
|
qp_name potential_sr_x_beta_ao_lda --rename=potential_x_beta_ao_sr_lda
|
|
qp_name potential_sr_c_alpha_ao_lda --rename=potential_c_alpha_ao_sr_lda
|
|
qp_name potential_sr_c_beta_ao_lda --rename=potential_c_beta_ao_sr_lda
|
|
qp_name potential_sr_xc_alpha_ao_lda --rename=potential_xc_alpha_ao_sr_lda
|
|
qp_name potential_sr_xc_beta_ao_lda --rename=potential_xc_beta_ao_sr_lda
|
|
qp_name potential_sr_x_alpha_ao_pbe --rename=potential_x_alpha_ao_sr_pbe
|
|
qp_name potential_sr_x_beta_ao_pbe --rename=potential_x_beta_ao_sr_pbe
|
|
qp_name potential_sr_c_alpha_ao_pbe --rename=potential_c_alpha_ao_sr_pbe
|
|
qp_name potential_sr_c_beta_ao_pbe --rename=potential_c_beta_ao_sr_pbe
|
|
qp_name potential_sr_xc_alpha_ao_pbe --rename=potential_xc_alpha_ao_sr_pbe
|
|
qp_name potential_sr_xc_beta_ao_pbe --rename=potential_xc_beta_ao_sr_pbe
|
|
qp_name mo_mono_elec_integral --rename=mo_mono_elec_integrals
|
|
qp_name mo_mono_elec_integral --rename=mo_mono_elec_integrals
|
|
qp_name mo_nucl_elec_integral --rename=mo_nucl_elec_integrals
|
|
qp_name mo_kinetic_integral --rename=mo_kinetic_integrals
|
|
qp_name disk_access_mo_one_integrals --rename=io_mo_one_e_integrals
|
|
qp_name disk_access_ao_one_integrals --rename=io_ao_one_e_integrals
|
|
qp_name ao_mono_elec_integral --rename=ao_one_e_integrals
|
|
qp_name disk_access_ao_integrals --rename=io_ao_two_e_integrals
|
|
qp_name disk_access_mo_integrals --rename=io_mo_two_e_integrals
|
|
qp_name io_mo_integrals --rename=io_mo_two_e_integrals
|
|
qp_name io_ao_integrals --rename=io_ao_two_e_integrals
|
|
qp_name read_ao_integrals --rename=read_ao_two_e_integrals
|
|
qp_name read_mo_integrals --rename=read_mo_two_e_integrals
|
|
qp_name write_mo_integrals --rename=write_mo_two_e_integrals
|
|
qp_name write_ao_integrals --rename=write_ao_two_e_integrals
|
|
qp_name ao_two_e_integrals --rename=ao_two_e_ints
|
|
qp_name mo_two_e_integrals --rename=mo_two_e_ints
|
|
qp_name mo_two_e_erf_integrals --rename=mo_two_e_erf_ints
|
|
qp_name ao_two_e_erf_integrals --rename=ao_two_e_erf_ints
|
|
qp_name ezfio_set_mo_two_e_ints_io_mo_integrals -r ezfio_set_mo_two_e_ints_io_mo_two_e_integrals
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qp_name ezfio_set_ao_two_e_ints_io_ao_integrals -r ezfio_set_ao_two_e_ints_io_ao_two_e_integrals
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qp_name mo_tot_num -r mo_num
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qp_name ezfio_set_mo_basis_mo_tot_num -r ezfio_set_mo_basis_mo_num
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qp_name ezfio_get_mo_basis_mo_tot_num -r ezfio_get_mo_basis_mo_num
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qp_name ezfio_set_ao_two_e_integrals_disk_access_ao_integrals -r ezfio_set_ao_two_e_integrals_io_ao_two_e_integrals
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qp_name ezfio_set_mo_two_e_integrals_disk_access_mo_integrals -r ezfio_set_mo_two_e_integrals_io_mo_two_e_integrals
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qp_name ezfio_set_mo_two_e_integrals_io_mo_two_e_integrals -r ezfio_set_mo_two_e_ints_io_mo_two_e_integrals
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qp_name ezfio_get_mo_two_e_integrals_io_mo_two_e_integrals -r ezfio_get_mo_two_e_ints_io_mo_two_e_integrals
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qp_name ezfio_set_ao_two_e_integrals_io_ao_two_e_integrals -r ezfio_set_ao_two_e_ints_io_ao_two_e_integrals
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qp_name ezfio_get_ao_two_e_integrals_io_ao_two_e_integrals -r ezfio_get_ao_two_e_ints_io_ao_two_e_integrals
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qp_name ezfio_set_ao_two_e_erf_integrals_disk_access_ao_integrals_erf -r ezfio_set_ao_two_e_erf_ints_io_ao_two_e_integrals_erf
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qp_name ezfio_set_mo_two_e_erf_integrals_disk_access_mo_integrals_erf -r ezfio_set_mo_two_e_erf_ints_io_mo_two_e_integrals_erf
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qp_name disk_access_ao_integrals_erf -r io_ao_integrals_erf
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qp_name disk_access_mo_integrals_erf -r io_mo_integrals_erf
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qp_name write_mo_integrals_erf -r write_mo_two_e_integrals_erf
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qp_name read_mo_integrals_erf -r read_mo_two_e_integrals_erf
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qp_name ao_integrals_n_e
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qp_name ao_nucl_elec_interals -r ao_integrals_n_e
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qp_name ao_nucl_elec_integrals -r ao_integrals_n_e
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qp_name ao_nucl_elec_integrals_per_atom -r ao_integrals_n_e_per_atom
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qp_name bi_elec_ref_bitmask_energy -r ref_bitmask_two_e_energy
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qp_name mono_elec_ref_bitmask_energy -r ref_bitmask_one_e_energy
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qp_name kinetic_ref_bitmask_energy -r ref_bitmask_kinetic_energy
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qp_name nucl_elec_ref_bitmask_energy -r ref_bitmask_e_n_energy
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qp_name disk_access_ao_integrals_erf
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qp_name mo_bielec_integral_jj
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qp_name mo_bielec_integral_jj -r mo_two_e_integrals_jj
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qp_name mo_bielec_integral_jj_anti -r mo_two_e_integrals_jj_anti
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qp_name mo_bielec_integral_jj_anti_from_ao -r mo_two_e_integrals_jj_anti_from_ao
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qp_name mo_bielec_integral_jj_anti_exchange -r mo_two_e_integrals_jj_exchange
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qp_name mo_bielec_integral_jj_exchange -r mo_two_e_integrals_jj_exchange
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qp_name mo_bielec_integral_jj_exchange_from_ao -r mo_two_e_integrals_jj_exchange_from_ao
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qp_name mo_bielec_integral_vv_anti_from_ao -r mo_two_e_integrals_vv_anti_from_ao
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qp_name mo_bielec_integral_vv_exchange_from_ao -r mo_two_e_integrals_vv_exchange_from_ao
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qp_name mo_bielec_integral_vv_from_ao -r mo_two_e_integrals_vv_from_ao
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qp_name mo_bielec_integrals_erf_in_map -r mo_two_e_integrals_erf_in_map
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qp_name mo_bielec_integrals_in_map -r mo_two_e_integrals_in_map
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qp_name ao_bielec_integrals_in_map -r ao_two_e_integrals_in_map
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qp_name ao_bielec_integrals_erf_in_map -r ao_two_e_integrals_erf_in_map
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qp_name mo_mono_elec_integrals -r mo_one_e_integrals
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qp_name mo_nucl_elec_integrals -r mo_integrals_n_e
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qp_name mo_nucl_elec_integrals_per_atom -r mo_integrals_n_e_per_atom
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qp_name I_x1_pol_mult_mono_elec -r I_x1_pol_mult_one_e
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qp_name I_x2_pol_mult_mono_elec -r I_x2_pol_mult_one_e
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qp_name give_polynom_mult_center_mono_elec -r give_polynomial_mult_center_one_e
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qp_name give_polynom_mult_center_mono_elec_erf -r give_polynomial_mult_center_one_e_erf
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qp_name give_polynom_mult_center_mono_elec_erf_opt -r give_polynomial_mult_center_one_e_erf_opt
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qp_name i_H_j_mono_spin_monoelec -r i_H_j_mono_spin_one_e
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qp_name diag_H_mat_elem_monoelec -r diag_H_mat_elem_one_e
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qp_name i_H_j_monoelec -r i_H_j_one_e
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qp_name get_mo_bielec_integral -r get_two_e_integral
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qp_name ao_bielec_integrals_in_map_slave_tcp -r ao_two_e_integrals_in_map_slave_tcp
|
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qp_name get_ao_bielec_integrals_non_zero -r get_ao_two_e_integrals_non_zero
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|
qp_name bielec
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qp_name bielec -r two-electron
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qp_name ao_bielec_integral -r ao_two_e_integral
|
|
qp_name compute_ao_bielec_integrals -r compute_ao_two_e_integrals
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|
qp_name mo_bielec_integral_jj_from_ao -r mo_two_e_integral_jj_from_ao
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|
qp_name bielec_tmp_1 -r two_e_tmp_1
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qp_name bielec_tmp_2 -r two_e_tmp_2
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qp_name bielec_tmp_3 -r two_e_tmp_3
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|
qp_name mo_bielec_integrals_index -r mo_two_e_integrals_index
|
|
qp_name bielec_tmp_0_idx -r two_e_tmp_0_idx
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|
qp_name bielec_tmp_0 -r two_e_tmp_0
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|
qp_name get_ao_bielec_integrals -r get_ao_two_e_integrals
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|
qp_name bielectronic -r two-electron
|
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qp_name bielec_integrals_index -r two_e_integrals_index
|
|
qp_name mo_bielec_integral -r mo_two_e_integral
|
|
qp_name mo_bielec_integrals_ij -r mo_two_e_integrals_ij
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|
qp_name get_mo_bielec_integrals_ij -r get_mo_two_e_integrals_ij
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|
qp_name get_mo_bielec_integrals_i1j1 -r get_mo_two_e_integrals_i1j1
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|
qp_name get_mo_bielec_integrals_coulomb -r get_mo_two_e_integrals_coulomb
|
|
qp_name get_mo_bielec_integrals_coulomb_ii -r get_mo_two_e_integrals_coulomb_ii
|
|
qp_name get_mo_bielec_integrals_exch_ii -r get_mo_two_e_integrals_exch_ii
|
|
qp_name get_mo_bielec_integrals -r get_mo_two_e_integrals
|
|
qp_name get_ao_bielec_integrals_erf -r get_ao_two_e_integrals_erf
|
|
qp_name save_erf_bielec_ints_mo_into_ints_mo -r save_erf_two_e_ints_mo_into_ints_mo
|
|
qp_name get_mo_bielec_integral_erf -r get_mo_two_e_integral_erf
|
|
qp_name get_ao_bielec_integral_erf -r get_ao_two_e_integral_erf
|
|
qp_name bielec_integrals_index_reverse -r two_e_integrals_index_reverse
|
|
qp_name get_mo_bielec_integrals_erf -r get_mo_two_e_integrals_erf
|
|
qp_name ao_bielec_integral_schwartz -r ao_two_e_integral_schwartz
|
|
qp_name get_mo_bielec_integrals_erf_ij -r get_mo_two_e_integrals_erf_ij
|
|
qp_name get_mo_bielec_integrals_erf_i1j1 -r get_mo_two_e_integrals_erf_i1j1
|
|
qp_name get_mo_bielec_integral_schwartz -r get_mo_two_e_integral_schwartz
|
|
qp_name get_ao_bielec_integrals_erf_non_zero -r get_ao_two_e_integrals_erf_non_zero
|
|
qp_name compute_ao_bielec_integrals_erf -r compute_ao_two_e_integrals_erf
|
|
qp_name mo_bielec_integrals_erf_index -r mo_two_e_integrals_erf_index
|
|
qp_name get_mo_bielec_integrals_erf_exch_ii -r get_mo_two_e_integrals_erf_exch_ii
|
|
qp_name get_mo_bielec_integrals_erf_coulomb_ii -r get_mo_two_e_integrals_erf_coulomb_ii
|
|
qp_name mo_bielec_integral_erf -r mo_two_e_integral_erf
|
|
qp_name i_H_j_bielec -r i_H_j_two_e
|
|
qp_name H_S2_u_0_bielec_nstates_openmp_work -r H_S2_u_0_two_e_nstates_openmp_work
|
|
qp_name H_S2_u_0_bielec_nstates_openmp_work_1 -r H_S2_u_0_two_e_nstates_openmp_work_1
|
|
qp_name H_S2_u_0_bielec_nstates_openmp_work_2 -r H_S2_u_0_two_e_nstates_openmp_work_2
|
|
qp_name H_S2_u_0_bielec_nstates_openmp_work_3 -r H_S2_u_0_two_e_nstates_openmp_work_3
|
|
qp_name H_S2_u_0_bielec_nstates_openmp_work_4 -r H_S2_u_0_two_e_nstates_openmp_work_4
|
|
qp_name H_S2_u_0_bielec_nstates_openmp -r H_S2_u_0_two_e_nstates_openmp
|
|
qp_name ac_operator_bielec -r ac_operator_two_e
|
|
qp_name aa_operator_bielec -r aa_operator_two_e
|
|
qp_name a_operator_bielec -r a_operator_two_e
|
|
qp_name u_0_H_u_0_bielec -r u_0_H_u_0_two_e
|
|
qp_name H_S2_u_0_bielec_nstates_openmp_work_
|
|
qp_name H_S2_u_0_bielec_nstates_openmp_work_
|
|
qp_name H_S2_u_0_bielec_nstates_openmp_work_ -r H_S2_u_0_two_e_nstates_openmp_work_
|
|
qp_name ao_bielec_integral_erf -r ao_two_e_integral_erf
|
|
qp_name psi_energy_bielec -r psi_energy_two_e
|
|
qp_name ao_bielec_integrals_in_map_slave_inproc -r ao_two_e_integrals_in_map_slave_inproc
|
|
qp_name ao_bielec_integrals_in_map_collector -r ao_two_e_integrals_in_map_collector
|
|
qp_name ao_bielec_integral_schwartz_accel -r ao_two_e_integral_schwartz_accel
|
|
qp_name get_ao_bielec_integral -r get_ao_two_e_integral
|
|
qp_name ao_bielec_integrals_in_map_slave -r ao_two_e_integrals_in_map_slave
|
|
qp_name ao_bielec_integral_erf_schwartz -r ao_two_e_integral_erf_schwartz
|
|
qp_name ao_bielec_integral_schwartz_accel_erf -r ao_two_e_integral_schwartz_accel_erf
|
|
qp_name ao_bielec_integrals_erf_in_map_slave_tcp -r ao_two_e_integrals_erf_in_map_slave_tcp
|
|
qp_name ao_bielec_integrals_erf_in_map_slave -r ao_two_e_integrals_erf_in_map_slave
|
|
qp_name ao_bielec_integrals_erf_in_map_slave_inproc -r ao_two_e_integrals_erf_in_map_slave_inproc
|
|
qp_name ao_bielec_integrals_erf_in_map_collector -r ao_two_e_integrals_erf_in_map_collector
|
|
qp_name save_erf_bielec_ints_ao_into_ints_ao -r save_erf_two_e_ints_ao_into_ints_ao
|
|
qp_name save_erf_bi_elec_integrals_mo -r save_erf_two_e_integrals_mo
|
|
qp_name ao_bi_elec_integral_beta -r ao_two_e_integral_beta
|
|
qp_name ao_bi_elec_integral_alpha -r ao_two_e_integral_alpha
|
|
qp_name ao_bi_elec_integral_alpha_tmp -r ao_two_e_integral_alpha_tmp
|
|
qp_name ao_bi_elec_integral_beta_tmp -r ao_two_e_integral_beta_tmp
|
|
qp_name data_one_body_alpha_dm_mo -r data_one_body_dm_alpha_mo
|
|
qp_name data_one_body_beta_dm_mo -r data_one_body_dm_beta_mo
|
|
qp_name one_body_dm_alpha_ao_for_dft -r one_e_dm_alpha_ao_for_dft
|
|
qp_name one_body_dm_alpha_at_r -r one_e_dm_alpha_at_r
|
|
qp_name one_body_dm_ao_alpha -r one_e_dm_ao_alpha
|
|
qp_name one_body_dm_ao_beta -r one_e_dm_ao_beta
|
|
qp_name one_body_dm_average_mo_for_dft -r one_e_dm_average_mo_for_dft
|
|
qp_name one_body_dm_beta_ao_for_dft -r one_e_dm_beta_ao_for_dft
|
|
qp_name one_body_dm_beta_at_r -r one_e_dm_beta_at_r
|
|
qp_name one_body_dm_dagger_mo_spin_index -r one_e_dm_dagger_mo_spin_index
|
|
qp_name one_body_dm_mo -r one_e_dm_mo
|
|
qp_name one_body_dm_mo_alpha -r one_e_dm_mo_alpha
|
|
qp_name one_body_dm_mo_alpha_average -r one_e_dm_mo_alpha_average
|
|
qp_name one_body_dm_mo_alpha_for_dft -r one_e_dm_mo_alpha_for_dft
|
|
qp_name one_body_dm_mo_beta -r one_e_dm_mo_beta
|
|
qp_name one_body_dm_mo_beta_average -r one_e_dm_mo_beta_average
|
|
qp_name one_body_dm_mo_beta_for_dft -r one_e_dm_mo_beta_for_dft
|
|
qp_name one_body_dm_mo_diff -r one_e_dm_mo_diff
|
|
qp_name one_body_dm_mo_for_dft -r one_e_dm_mo_for_dft
|
|
qp_name one_body_dm_mo_spin_index -r one_e_dm_mo_spin_index
|
|
qp_name one_body_grad_2_dm_alpha_at_r -r one_e_grad_2_dm_alpha_at_r
|
|
qp_name one_body_grad_2_dm_beta_at_r -r one_e_grad_2_dm_beta_at_r
|
|
qp_name one_body_spin_density_ao -r one_e_spin_density_ao
|
|
qp_name one_body_spin_density_mo -r one_e_spin_density_mo
|
|
qp_name one_electron_energy -r one_e_energy
|
|
qp_name one_dm_alpha_in_r -r one_e_dm_alpha_in_r
|
|
qp_name one_dm_and_grad_alpha_in_r -r one_e_dm_and_grad_alpha_in_r
|
|
qp_name one_dm_and_grad_beta_in_r -r one_e_dm_and_grad_beta_in_r
|
|
qp_name one_dm_beta_in_r -r one_e_dm_beta_in_r
|
|
qp_name ezfio_set_aux_quantities_data_one_body_alpha_dm_mo -r ezfio_set_aux_quantities_data_one_e_alpha_dm_mo
|
|
qp_name ezfio_set_aux_quantities_data_one_body_beta_dm_mo -r ezfio_set_aux_quantities_data_one_e_beta_dm_mo
|
|
qp_name data_one_body_dm_alpha_mo -r data_one_e_dm_alpha_mo
|
|
qp_name data_one_body_dm_beta_mo -r data_one_e_dm_beta_mo
|
|
qp_name save_one_body_dm -r save_one_e_dm
|
|
qp_name ezfio_set_aux_quantities_data_one_e_alpha_dm_mo -r ezfio_set_aux_quantities_data_one_e_dm_alpha_mo
|
|
qp_name ezfio_set_aux_quantities_data_one_e_beta_dm_mo -r ezfio_set_aux_quantities_data_one_e_dm_beta_mo
|
|
qp_name two_electron_energy -r two_e_energy
|
|
qp_name do_mono_excitation -r do_single_excitation
|
|
qp_name get_mono_excitation -r get_single_excitation
|
|
qp_name get_mono_excitation_from_fock -r get_single_excitation_from_fock
|
|
qp_name is_connected_to_by_mono -r is_connected_to_by_single
|
|
qp_name connected_to_ref_by_mono -r connected_to_ref_by_single
|
|
qp_name mono_excitation_wee -r single_excitation_wee
|
|
qp_name get_mono_excitation_spin
|
|
qp_name get_mono_excitation_spin -r get_single_excitation_spin
|
|
qp_name get_excitation_degree_vector_mono -r get_excitation_degree_vector_single
|
|
qp_name get_excitation_degree_vector_mono_or_exchange -r get_excitation_degree_vector_single_or_exchange_or_exchange
|
|
qp_name get_excitation_degree_vector_single_or_exchange_or_exchange -r get_excitation_degree_vector_single_or_exchange
|
|
qp_name get_excitation_degree_vector_mono_or_exchange_verbose -r get_excitation_degree_vector_single_or_exchange_verbose
|
|
qp_name i_h_j_mono_spin -r i_h_j_single_spin
|
|
qp_name i_Wee_j_mono -r i_Wee_j_single
|
|
qp_name potential_sr_x_alpha_ao_lda --rename=potential_x_alpha_ao_sr_lda
|
|
qp_name potential_sr_x_beta_ao_lda --rename=potential_x_beta_ao_sr_lda
|
|
qp_name potential_sr_c_alpha_ao_lda --rename=potential_c_alpha_ao_sr_lda
|
|
qp_name potential_sr_c_beta_ao_lda --rename=potential_c_beta_ao_sr_lda
|
|
qp_name potential_sr_xc_alpha_ao_lda --rename=potential_xc_alpha_ao_sr_lda
|
|
qp_name potential_sr_xc_beta_ao_lda --rename=potential_xc_beta_ao_sr_lda
|
|
qp_name potential_sr_x_alpha_ao_pbe --rename=potential_x_alpha_ao_sr_pbe
|
|
qp_name potential_sr_x_beta_ao_pbe --rename=potential_x_beta_ao_sr_pbe
|
|
qp_name potential_sr_c_alpha_ao_pbe --rename=potential_c_alpha_ao_sr_pbe
|
|
qp_name potential_sr_c_beta_ao_pbe --rename=potential_c_beta_ao_sr_pbe
|
|
qp_name potential_sr_xc_alpha_ao_pbe --rename=potential_xc_alpha_ao_sr_pbe
|
|
qp_name potential_sr_xc_beta_ao_pbe --rename=potential_xc_beta_ao_sr_pbe
|
|
qp_name disk_access_nuclear_repulsion --rename=io_nuclear_repulsion
|