mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-23 12:55:37 +01:00
2cffbdcc9d
instead of real/imag parts read separately, use ezfio to read/write complex arrays with extra dimension of size 2 converter needs to be tested (might need to transpose some axes in arrays) converter has extra garbage that needs to be removed after testing
875 lines
57 KiB
Plaintext
Executable File
875 lines
57 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
|
|
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
|
|
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
|
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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
|
|
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
|
|
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
|
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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
|
|
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_n_e_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
|
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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
|
|
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
|
|
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
|
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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
|
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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
|
|
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 disk_access_nuclear_repulsion --rename=io_nuclear_repulsion
|
|
qp_name nucl_elec_ref_bitmask_energy -r ref_bitmask_n_e_energy
|
|
qp_name ref_bitmask_e_n_energy -r ref_bitmask_n_e_energy
|
|
qp_name read_ao_integrals_e_n -r read_ao_integrals_n_e
|
|
qp_name write_ao_integrals_e_n -r write_ao_integrals_n_e
|
|
qp_name is_periodic -r is_complex
|
|
qp_name two_e_integrals_index_periodic -r two_e_integrals_index_complex
|
|
qp_name get_ao_two_e_integral_periodic -r get_ao_two_e_integral_complex
|
|
qp_name import_ao_integrals_periodic -r import_ao_integrals_complex
|
|
qp_name ao_two_e_integral_periodic_map_idx_sign -r ao_two_e_integral_complex_map_idx_sign
|
|
qp_name ao_ints_periodic_1 -r ao_ints_complex_1
|
|
qp_name ao_ints_periodic_2 -r ao_ints_complex_2
|
|
qp_name import_mo_coef_periodic -r import_mo_coef_complex
|
|
qp_name is_periodic -r is_complex
|
|
qp_name get_ao_two_e_integral_periodic_simple -r get_ao_two_e_integral_complex_simple
|
|
qp_name ao_integrals_cache_periodic -r ao_integrals_cache_complex
|
|
qp_name get_two_e_integral_periodic -r get_two_e_integral_complex
|
|
qp_name get_ao_two_e_integrals_non_zero_periodic -r get_ao_two_e_integrals_non_zero_complex
|
|
qp_name get_mo_two_e_integrals_exch_ii_periodic -r get_mo_two_e_integrals_exch_ii_complex
|
|
qp_name mo_ints_periodic_2 -r mo_ints_complex_2
|
|
qp_name mo_ints_periodic_1 -r mo_ints_complex_1
|
|
qp_name get_mo_two_e_integrals_i1j1_periodic -r get_mo_two_e_integrals_i1j1_complex
|
|
qp_name get_mo_two_e_integrals_exch_ijji_periodic -r get_mo_two_e_integrals_exch_ijji_complex
|
|
qp_name get_mo_two_e_integrals_periodic -r get_mo_two_e_integrals_complex
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qp_name mo_integrals_cache_periodic -r mo_integrals_cache_complex
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qp_name get_two_e_integral_periodic_simple -r get_two_e_integral_complex_simple
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qp_name big_array_coulomb_integrals_periodic -r big_array_coulomb_integrals_complex
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qp_name big_array_exchange_integrals_periodic -r big_array_exchange_integrals_complex
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qp_name get_ao_two_e_integrals_periodic -r get_ao_two_e_integrals_complex
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qp_name get_ao_two_e_integrals_non_zero_jl_periodic -r get_ao_two_e_integrals_non_zero_jl_complex
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qp_name get_ao_two_e_integrals_non_zero_jl_from_list_periodic -r get_ao_two_e_integrals_non_zero_jl_from_list_complex
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qp_name mo_two_e_integral_periodic -r mo_two_e_integral_complex
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qp_name get_mo_two_e_integrals_ij_periodic -r get_mo_two_e_integrals_ij_complex
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qp_name get_mo_two_e_integrals_coulomb_ii_periodic -r get_mo_two_e_integrals_coulomb_ii_complex
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qp_name get_mo_two_e_integrals_coulomb_ijij_periodic -r get_mo_two_e_integrals_coulomb_ijij_complex
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qp_name ao_kpt_num -r ao_num_per_kpt
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qp_name mo_kpt_num -r mo_num_per_kpt
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qp_name num_kpts -r kpt_num
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