LCPQ/qp2
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Merge develop-toto and manus (#12)

Browse Source 
* Fixed energies of non-expected s2

* Moved diag_algorithm in Davdison

* Fixed travis

* Added print_ci_vector

* Documentation

* Cleaned qp_set_mo_class.ml

* Removed Core in taskserver

* Frozen core for heavy atoms

* Improved molden module

* In sync with manus

* Fixed some of the documentation errors
This commit is contained in:
Anthony Scemama 2019-03-06 14:12:55 +01:00 committed by GitHub
parent 347e918a4a
commit 81bc60eb58
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86 changed files with 2704 additions and 1620 deletions
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GITHUB.md
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@ -5,9 +5,16 @@ master
The current up-to-date working branch, that users download It should
only contain the latest release and bug fixes.
develop-toto
Toulouse development branch
develop-manus
Parise development branch
develop
It is a fork of the *master* branch with new developments that will be
merged in the *master* branch for the next release.
merged in the *master* branch for the next release. Other development
branches should be merged on this one.
gh-pages
This is an independent branch, containing only the web site of QP2.

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@ -197,3 +197,640 @@ qp_name get_excitation_degree_vector_single_or_exchange_or_exchange -r get_excit
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
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
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
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

9
TODO
View File

@ -57,13 +57,22 @@ Doc: plugins et qp_plugins
Ajouter les symetries dans devel
<<<<<<< HEAD
Compiler ezfio avec openmp
# Parallelize i_H_psi
=======
# Parallelize i_H_psi
<<<<<<< HEAD
=======
>>>>>>> minor_modifs
IMPORTANT:
Davidson Diagonalization
------------------------
Not enough memory: aborting in davidson_diag_hjj_sjj
>>>>>>> 94bacff2d093aa9b32c653ab59bcdb79d13f3264

9
bin/qp_plugins
View File

@ -116,9 +116,12 @@ def main(arguments):
d_tmp[x] = y
repo_of_plugin[y] = x.replace(QP_PLUGINS+'/','')
l_repository = d_tmp.keys()
m_instance = ModuleHandler(l_repository)
l_plugins = [module for module in m_instance.l_module]
l_result = l_plugins
if l_repository == []:
l_result = []
else:
m_instance = ModuleHandler(l_repository)
l_plugins = [module for module in m_instance.l_module]
l_result = l_plugins
if arguments["--installed"] or arguments["--uninstalled"]:
# Search in src all symbolic links that are modules

4
bin/qp_set_frozen_core
View File

@ -52,8 +52,10 @@ def main(arguments):
pass
elif charge < 13:
n_frozen += 1
else:
elif charge < 31:
n_frozen += 5
else:
n_frozen += 9
mo_num = ezfio.mo_basis_mo_num

2
config/gfortran_debug.cfg
View File

@ -51,7 +51,7 @@ FCFLAGS : -Ofast
# -g : Extra debugging information
#
[DEBUG]
FCFLAGS : -g -msse4.2 -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant
FCFLAGS : -g -msse4.2 -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant -Wuninitialized
# OpenMP flags
#################

6
configure vendored
View File

@ -9,12 +9,6 @@ eval set -- "$TEMP"
export QP_ROOT="$( cd "$(dirname "$0")" ; pwd -P )"
echo "QP_ROOT="$QP_ROOT
# Check if the module to create new DFT functionals exists or not
if [[ ! -d ${QP_ROOT}/src/new_functionals ]] ; then
cp -r ${QP_ROOT}/scripts/functionals/do_not_touch_func ${QP_ROOT}/src/new_functionals
fi
function help()
{

2
docs/source/_static/links.rst
View File

@ -38,7 +38,7 @@
.. |OPAM| replace:: `OPAM`_
.. |Python| replace:: `Python`_
.. |qp| replace:: *Quantum Package*
.. |QP| replace:: |qp|
.. |QP| replace:: *Quantum Package*
.. |qpsh| replace:: *Quantum Package Shell*
.. |QPSH| replace:: |qpsh|
.. |resultsFile| replace:: `resultsFile`_

105
docs/source/programmers_guide/index_providers.rst
View File

@ -89,10 +89,14 @@ Index of Providers
* :c:data:`aos_dsr_vc_beta_pbe_w`
* :c:data:`aos_dsr_vx_alpha_pbe_w`
* :c:data:`aos_dsr_vx_beta_pbe_w`
* :c:data:`aos_dsr_vxc_alpha_pbe_w`
* :c:data:`aos_dsr_vxc_beta_pbe_w`
* :c:data:`aos_dvc_alpha_pbe_w`
* :c:data:`aos_dvc_beta_pbe_w`
* :c:data:`aos_dvx_alpha_pbe_w`
* :c:data:`aos_dvx_beta_pbe_w`
* :c:data:`aos_dvxc_alpha_pbe_w`
* :c:data:`aos_dvxc_beta_pbe_w`
* :c:data:`aos_grad_in_r_array`
* :c:data:`aos_grad_in_r_array_transp`
* :c:data:`aos_grad_in_r_array_transp_xyz`
@ -108,6 +112,10 @@ Index of Providers
* :c:data:`aos_sr_vx_alpha_pbe_w`
* :c:data:`aos_sr_vx_beta_lda_w`
* :c:data:`aos_sr_vx_beta_pbe_w`
* :c:data:`aos_sr_vxc_alpha_lda_w`
* :c:data:`aos_sr_vxc_alpha_pbe_w`
* :c:data:`aos_sr_vxc_beta_lda_w`
* :c:data:`aos_sr_vxc_beta_pbe_w`
* :c:data:`aos_vc_alpha_lda_w`
* :c:data:`aos_vc_alpha_pbe_w`
* :c:data:`aos_vc_beta_lda_w`
@ -116,6 +124,10 @@ Index of Providers
* :c:data:`aos_vx_alpha_pbe_w`
* :c:data:`aos_vx_beta_lda_w`
* :c:data:`aos_vx_beta_pbe_w`
* :c:data:`aos_vxc_alpha_lda_w`
* :c:data:`aos_vxc_alpha_pbe_w`
* :c:data:`aos_vxc_beta_lda_w`
* :c:data:`aos_vxc_beta_pbe_w`
* :c:data:`barycentric_electronic_energy`
* :c:data:`big_array_coulomb_integrals`
* :c:data:`big_array_exchange_integrals`
@ -207,8 +219,10 @@ Index of Providers
* :c:data:`element_name`
* :c:data:`energy_c`
* :c:data:`energy_c_lda`
* :c:data:`energy_c_new_functional`
* :c:data:`energy_c_none`
* :c:data:`energy_c_pbe`
* :c:data:`energy_c_sr_lda`
* :c:data:`energy_c_sr_pbe`
* :c:data:`energy_iterations`
* :c:data:`energy_sr_c_lda`
* :c:data:`energy_sr_c_pbe`
@ -216,8 +230,10 @@ Index of Providers
* :c:data:`energy_sr_x_pbe`
* :c:data:`energy_x`
* :c:data:`energy_x_lda`
* :c:data:`energy_x_new_functional`
* :c:data:`energy_x_none`
* :c:data:`energy_x_pbe`
* :c:data:`energy_x_sr_lda`
* :c:data:`energy_x_sr_pbe`
* :c:data:`exc_degree_per_selectors`
* :c:data:`exchange_functional`
* :c:data:`expected_s2`
@ -260,14 +276,6 @@ Index of Providers
* :c:data:`give_polynomial_mult_center_one_e_erf_opt`
* :c:data:`global_selection_buffer`
* :c:data:`global_selection_buffer_lock`
* :c:data:`grad_aos_dsr_vc_alpha_pbe_w`
* :c:data:`grad_aos_dsr_vc_beta_pbe_w`
* :c:data:`grad_aos_dsr_vx_alpha_pbe_w`
* :c:data:`grad_aos_dsr_vx_beta_pbe_w`
* :c:data:`grad_aos_dvc_alpha_pbe_w`
* :c:data:`grad_aos_dvc_beta_pbe_w`
* :c:data:`grad_aos_dvx_alpha_pbe_w`
* :c:data:`grad_aos_dvx_beta_pbe_w`
* :c:data:`grid_points_per_atom`
* :c:data:`grid_points_radial`
* :c:data:`grid_type_sgn`
@ -330,7 +338,7 @@ Index of Providers
* :c:data:`iradix_sort_big`
* :c:data:`is_zmq_slave`
* :c:data:`ks_energy`
* :c:data:`l_to_charater`
* :c:data:`l_to_character`
* :c:data:`level_shift`
* :c:data:`list_act`
* :c:data:`list_act_reverse`
@ -449,6 +457,7 @@ Index of Providers
* :c:data:`n_states_diag`
* :c:data:`n_virt_orb`
* :c:data:`n_virt_orb_allocate`
* :c:data:`no_core_density`
* :c:data:`no_ivvv_integrals`
* :c:data:`no_vvv_integrals`
* :c:data:`no_vvvv_integrals`
@ -507,34 +516,72 @@ Index of Providers
* :c:data:`output_wall_time_0`
* :c:data:`overlap_gaussian_xyz`
* :c:data:`phi_angular_integration_lebedev`
* :c:data:`pot_grad_c_alpha_ao_pbe`
* :c:data:`pot_grad_c_beta_ao_pbe`
* :c:data:`pot_grad_x_alpha_ao_pbe`
* :c:data:`pot_grad_x_beta_ao_pbe`
* :c:data:`pot_grad_xc_alpha_ao_pbe`
* :c:data:`pot_grad_xc_beta_ao_pbe`
* :c:data:`pot_scal_c_alpha_ao_pbe`
* :c:data:`pot_scal_c_beta_ao_pbe`
* :c:data:`pot_scal_x_alpha_ao_pbe`
* :c:data:`pot_scal_x_beta_ao_pbe`
* :c:data:`pot_scal_xc_alpha_ao_pbe`
* :c:data:`pot_scal_xc_beta_ao_pbe`
* :c:data:`pot_sr_grad_c_alpha_ao_pbe`
* :c:data:`pot_sr_grad_c_beta_ao_pbe`
* :c:data:`pot_sr_grad_x_alpha_ao_pbe`
* :c:data:`pot_sr_grad_x_beta_ao_pbe`
* :c:data:`pot_sr_grad_xc_alpha_ao_pbe`
* :c:data:`pot_sr_grad_xc_beta_ao_pbe`
* :c:data:`pot_sr_scal_c_alpha_ao_pbe`
* :c:data:`pot_sr_scal_c_beta_ao_pbe`
* :c:data:`pot_sr_scal_x_alpha_ao_pbe`
* :c:data:`pot_sr_scal_x_beta_ao_pbe`
* :c:data:`pot_sr_scal_xc_alpha_ao_pbe`
* :c:data:`pot_sr_scal_xc_beta_ao_pbe`
* :c:data:`potential_c_alpha_ao`
* :c:data:`potential_c_alpha_ao_lda`
* :c:data:`potential_c_alpha_ao_none`
* :c:data:`potential_c_alpha_ao_pbe`
* :c:data:`potential_c_alpha_ao_sr_lda`
* :c:data:`potential_c_alpha_ao_sr_pbe`
* :c:data:`potential_c_alpha_mo`
* :c:data:`potential_c_beta_ao`
* :c:data:`potential_c_beta_ao_lda`
* :c:data:`potential_c_beta_ao_none`
* :c:data:`potential_c_beta_ao_pbe`
* :c:data:`potential_c_beta_ao_sr_lda`
* :c:data:`potential_c_beta_ao_sr_pbe`
* :c:data:`potential_c_beta_mo`
* :c:data:`potential_new_functional_c_alpha_ao`
* :c:data:`potential_new_functional_c_beta_ao`
* :c:data:`potential_new_functional_x_alpha_ao`
* :c:data:`potential_new_functional_x_beta_ao`
* :c:data:`potential_sr_c_alpha_ao_lda`
* :c:data:`potential_sr_c_alpha_ao_pbe`
* :c:data:`potential_sr_c_beta_ao_lda`
* :c:data:`potential_sr_c_beta_ao_pbe`
* :c:data:`potential_sr_x_alpha_ao_lda`
* :c:data:`potential_sr_x_alpha_ao_pbe`
* :c:data:`potential_sr_x_beta_ao_lda`
* :c:data:`potential_sr_x_beta_ao_pbe`
* :c:data:`potential_x_alpha_ao`
* :c:data:`potential_x_alpha_ao_lda`
* :c:data:`potential_x_alpha_ao_none`
* :c:data:`potential_x_alpha_ao_pbe`
* :c:data:`potential_x_alpha_ao_sr_lda`
* :c:data:`potential_x_alpha_ao_sr_pbe`
* :c:data:`potential_x_alpha_mo`
* :c:data:`potential_x_beta_ao`
* :c:data:`potential_x_beta_ao_lda`
* :c:data:`potential_x_beta_ao_none`
* :c:data:`potential_x_beta_ao_pbe`
* :c:data:`potential_x_beta_ao_sr_lda`
* :c:data:`potential_x_beta_ao_sr_pbe`
* :c:data:`potential_x_beta_mo`
* :c:data:`potential_xc_alpha_ao`
* :c:data:`potential_xc_alpha_ao_lda`
* :c:data:`potential_xc_alpha_ao_none`
* :c:data:`potential_xc_alpha_ao_pbe`
* :c:data:`potential_xc_alpha_ao_sr_lda`
* :c:data:`potential_xc_alpha_ao_sr_pbe`
* :c:data:`potential_xc_alpha_mo`
* :c:data:`potential_xc_beta_ao`
* :c:data:`potential_xc_beta_ao_lda`
* :c:data:`potential_xc_beta_ao_none`
* :c:data:`potential_xc_beta_ao_pbe`
* :c:data:`potential_xc_beta_ao_sr_lda`
* :c:data:`potential_xc_beta_ao_sr_pbe`
* :c:data:`potential_xc_beta_mo`
* :c:data:`pseudo_dz_k`
* :c:data:`pseudo_dz_k_transp`
* :c:data:`pseudo_dz_kl`
@ -659,6 +706,9 @@ Index of Providers
* :c:data:`ref_bitmask`
* :c:data:`ref_bitmask_e_n_energy`
* :c:data:`ref_bitmask_energy`
* :c:data:`ref_bitmask_energy_aa`
* :c:data:`ref_bitmask_energy_ab`
* :c:data:`ref_bitmask_energy_bb`
* :c:data:`ref_bitmask_kinetic_energy`
* :c:data:`ref_bitmask_one_e_energy`
* :c:data:`ref_bitmask_two_e_energy`
@ -677,6 +727,7 @@ Index of Providers
* :c:data:`s_mo_coef`
* :c:data:`s_z`
* :c:data:`s_z2_sz`
* :c:data:`same_xc_func`
* :c:data:`scf_algorithm`
* :c:data:`scf_density_matrix_ao`
* :c:data:`scf_density_matrix_ao_alpha`
@ -687,7 +738,6 @@ Index of Providers
* :c:data:`selection_criterion_factor`
* :c:data:`selection_criterion_min`
* :c:data:`selection_weight`
* :c:data:`shifting_constant`
* :c:data:`short_range_hartree`
* :c:data:`short_range_hartree_operator`
* :c:data:`single_exc_bitmask`
@ -718,11 +768,13 @@ Index of Providers
* :c:data:`trace_v_h`
* :c:data:`trace_v_hxc`
* :c:data:`trace_v_xc`
* :c:data:`trace_v_xc_new`
* :c:data:`transpose`
* :c:data:`two_e_energy`
* :c:data:`unpaired_alpha_electrons`
* :c:data:`used_weight`
* :c:data:`var_pt2_ratio`
* :c:data:`variance_max`
* :c:data:`virt_bitmask`
* :c:data:`virt_bitmask_4`
* :c:data:`weight_at_r`
@ -1191,6 +1243,7 @@ Index of Subroutines/Functions
* :c:func:`perturb_buffer_moller_plesset`
* :c:func:`perturb_buffer_qdpt`
* :c:func:`primitive_value`
* :c:func:`print_ci_vectors`
* :c:func:`print_det`
* :c:func:`print_e_conv`
* :c:func:`print_extrapolated_energy`
@ -1341,15 +1394,11 @@ Index of Subroutines/Functions
* :c:func:`wall_time`
* :c:func:`wallis`
* :c:func:`wf_of_psi_bilinear_matrix`
* :c:func:`write_ao_basis`
* :c:func:`write_bool`
* :c:func:`write_double`
* :c:func:`write_geometry`
* :c:func:`write_git_log`
* :c:func:`write_int`
* :c:func:`write_integrals_erf`
* :c:func:`write_intro_gamess`
* :c:func:`write_mo_basis`
* :c:func:`write_spindeterminants`
* :c:func:`write_time`
* :c:func:`zmq_abort`

41
docs/source/programmers_guide/programming.rst
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@ -72,11 +72,40 @@ file by hand. Running :command:`ninja` inside a module will compile only the
module, and running :command:`ninja` at the root of the |qp| will build all the
modules, as well as the tools.
.. cache compile
.. interface AOs / MOs => resultsFile
.. interface integrals => AO / MO
.. interface integrals MO => FCIDUMP
.. TODO : molden module in resultsFile
.. include:: /work.rst
Algorithms
==========
The `PhD thesis of Yann Garniron <https://doi.org/10.5281/zenodo.2558127>`_
gives all the details about the implementation of:
* The data structure for the two-electron integrals (:file:`utils/map_module.f`)
* The Davdison diagonalization (module :ref:`module_davidson`)
* The CIPSI selection (module :ref:`module_cipsi`)
* The hybrid stochastic/deterministic PT2 correction (module :ref:`module_cipsi`)
* The hybrid stochastic/deterministic matrix dressing (module :ref:`module_dressing`)
Extracting results for use with other codes
===========================================
The |AOs| and |MOs| can be seen with :ref:`qp_edit`. We also provide a utility
to create a file which can be read by `molden` for visualizing the |MOs| (see
:ref:`molden`). For using external |CI| solvers, we provide a utility that
generates a file containing the two-electron integrals in the |MO| basis set
in the `FCIDUMP` format (see :ref:`fcidump`).
All the results are stored in the |EZFIO| directory, so users willing to fetch
data such as the |MOs| or the |CI| coefficients should use the |EZFIO| API.
There multiple major ways to do this:
* Write a script in Python or OCaml and use the Python |EZFIO| API. The script
:file:`$QP_ROOT/bin/qp_convert_output_to_ezfio` is a good example to understand
how to use the |EZFIO| API in Python,
* Write an independent program in Fortran or C, link it with the |EZFIO| library
located at :file:`$QP_ROOT/external/ezfio/lib/libezfio.a` and call directly
the |EZFIO| routines,
* Write a new module for the |qp| printing the desired quantities in a suitable
text format. The program :ref:`fcidump` is an example of such a program.

5
docs/source/programs/fci.rst
View File

@ -60,7 +60,6 @@ fci
:columns: 3
* :c:func:`run_cipsi`
* :c:func:`run_slave_cipsi`
* :c:func:`run_stochastic_cipsi`
Touches:
@ -73,9 +72,9 @@ fci
* :c:data:`ci_energy`
* :c:data:`ci_electronic_energy`
* :c:data:`n_det`
* :c:data:`n_iter`
* :c:data:`psi_occ_pattern`
* :c:data:`c0_weight`
* :c:data:`distributed_davidson`
* :c:data:`psi_coef`
* :c:data:`psi_det_sorted_bit`
* :c:data:`psi_det`
@ -84,8 +83,6 @@ fci
* :c:data:`psi_energy`
* :c:data:`psi_occ_pattern`
* :c:data:`psi_energy`
* :c:data:`pt2_e0_denominator`
* :c:data:`pt2_stoch_istate`
* :c:data:`read_wf`
* :c:data:`state_average_weight`
* :c:data:`threshold_generators`

20
docs/source/programs/molden.rst
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@ -16,14 +16,26 @@ molden
.. hlist::
:columns: 3
* :c:data:`nucl_list_shell_aos`
* :c:data:`mo_occ`
* :c:data:`ezfio_filename`
* :c:data:`mo_coef`
* :c:data:`ao_coef`
* :c:data:`ao_power`
* :c:data:`fock_matrix_mo`
* :c:data:`ao_num`
* :c:data:`ao_prim_num`
* :c:data:`mo_num`
* :c:data:`nucl_coord`
* :c:data:`ao_l`
* :c:data:`nucl_charge`
* :c:data:`ao_expo`
* :c:data:`element_name`
* :c:data:`nucl_num`
Calls:
.. hlist::
:columns: 3
* :c:func:`write_ao_basis`
* :c:func:`write_geometry`
* :c:func:`write_intro_gamess`
* :c:func:`write_mo_basis`
* :c:func:`isort`

3
docs/source/work.rst
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@ -1,3 +0,0 @@
.. image:: http://craniointernational.com/wp-content/uploads/2018/01/work-in-progress.jpg

2
man/cis.1
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@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "CIS" "1" "Feb 06, 2019" "2.0" "Quantum Package"
.TH "CIS" "1" "Mar 06, 2019" "2.0" "Quantum Package"
.SH NAME
cis \- | Quantum Package >
.

2
man/cisd.1
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@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "CISD" "1" "Feb 06, 2019" "2.0" "Quantum Package"
.TH "CISD" "1" "Mar 06, 2019" "2.0" "Quantum Package"
.SH NAME
cisd \- | Quantum Package >
.

2
man/configure.1
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@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "CONFIGURE" "1" "Feb 06, 2019" "2.0" "Quantum Package"
.TH "CONFIGURE" "1" "Mar 06, 2019" "2.0" "Quantum Package"
.SH NAME
configure \- | Quantum Package >
.

2
man/diagonalize_h.1
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@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "DIAGONALIZE_H" "1" "Feb 06, 2019" "2.0" "Quantum Package"
.TH "DIAGONALIZE_H" "1" "Mar 06, 2019" "2.0" "Quantum Package"
.SH NAME
diagonalize_h \- | Quantum Package >
.

2
man/excited_states.1
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@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "EXCITED_STATES" "1" "Feb 06, 2019" "2.0" "Quantum Package"
.TH "EXCITED_STATES" "1" "Mar 06, 2019" "2.0" "Quantum Package"
.SH NAME
excited_states \- | Quantum Package >
.

20
man/fci.1
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@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "FCI" "1" "Feb 06, 2019" "2.0" "Quantum Package"
.TH "FCI" "1" "Mar 06, 2019" "2.0" "Quantum Package"
.SH NAME
fci \- | Quantum Package >
.
@ -98,11 +98,9 @@ Calls:
.UNINDENT
.INDENT 2.0
.IP \(bu 2
\fBrun_slave_cipsi()\fP
\fBrun_stochastic_cipsi()\fP
.UNINDENT
.INDENT 2.0
.IP \(bu 2
\fBrun_stochastic_cipsi()\fP
.UNINDENT
.UNINDENT
.sp
@ -120,13 +118,13 @@ Touches:
.IP \(bu 2
\fBn_det\fP
.IP \(bu 2
\fBpsi_occ_pattern\fP
\fBn_iter\fP
.IP \(bu 2
\fBc0_weight\fP
\fBpsi_occ_pattern\fP
.UNINDENT
.INDENT 2.0
.IP \(bu 2
\fBdistributed_davidson\fP
\fBc0_weight\fP
.IP \(bu 2
\fBpsi_coef\fP
.IP \(bu 2
@ -137,21 +135,17 @@ Touches:
\fBpsi_det_size\fP
.IP \(bu 2
\fBpsi_det_sorted_bit\fP
.IP \(bu 2
\fBpsi_energy\fP
.UNINDENT
.INDENT 2.0
.IP \(bu 2
\fBpsi_energy\fP
.IP \(bu 2
\fBpsi_occ_pattern\fP
.IP \(bu 2
\fBpsi_energy\fP
.IP \(bu 2
\fBpt2_e0_denominator\fP
.IP \(bu 2
\fBpt2_stoch_istate\fP
.IP \(bu 2
\fBread_wf\fP
.IP \(bu 2
\fBstate_average_weight\fP
.IP \(bu 2
\fBthreshold_generators\fP

2
man/fcidump.1
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@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "FCIDUMP" "1" "Feb 06, 2019" "2.0" "Quantum Package"
.TH "FCIDUMP" "1" "Mar 06, 2019" "2.0" "Quantum Package"
.SH NAME
fcidump \- | Quantum Package >
.

2
man/four_idx_transform.1
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@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "FOUR_IDX_TRANSFORM" "1" "Feb 06, 2019" "2.0" "Quantum Package"
.TH "FOUR_IDX_TRANSFORM" "1" "Mar 06, 2019" "2.0" "Quantum Package"
.SH NAME
four_idx_transform \- | Quantum Package >
.

2
man/interfaces.1
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@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "INTERFACES" "1" "Feb 06, 2019" "2.0" "Quantum Package"
.TH "INTERFACES" "1" "Mar 06, 2019" "2.0" "Quantum Package"
.SH NAME
interfaces \- | Quantum Package >
.

2
man/ks_scf.1
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@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "KS_SCF" "1" "Feb 06, 2019" "2.0" "Quantum Package"
.TH "KS_SCF" "1" "Mar 06, 2019" "2.0" "Quantum Package"
.SH NAME
ks_scf \- | Quantum Package >
.

40
man/molden.1
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@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "MOLDEN" "1" "Feb 06, 2019" "2.0" "Quantum Package"
.TH "MOLDEN" "1" "Mar 06, 2019" "2.0" "Quantum Package"
.SH NAME
molden \- | Quantum Package >
.
@ -38,11 +38,41 @@ Needs:
.INDENT 0.0
.INDENT 2.0
.IP \(bu 2
\fBnucl_list_shell_aos\fP
.IP \(bu 2
\fBmo_occ\fP
.IP \(bu 2
\fBezfio_filename\fP
.IP \(bu 2
\fBmo_coef\fP
.IP \(bu 2
\fBao_coef\fP
.IP \(bu 2
\fBao_power\fP
.UNINDENT
.INDENT 2.0
.IP \(bu 2
\fBfock_matrix_mo\fP
.IP \(bu 2
\fBao_num\fP
.IP \(bu 2
\fBao_prim_num\fP
.IP \(bu 2
\fBmo_num\fP
.IP \(bu 2
\fBnucl_coord\fP
.UNINDENT
.INDENT 2.0
.IP \(bu 2
\fBao_l\fP
.IP \(bu 2
\fBnucl_charge\fP
.IP \(bu 2
\fBao_expo\fP
.IP \(bu 2
\fBelement_name\fP
.IP \(bu 2
\fBnucl_num\fP
.UNINDENT
.UNINDENT
.sp
@ -50,17 +80,11 @@ Calls:
.INDENT 0.0
.INDENT 2.0
.IP \(bu 2
\fBwrite_ao_basis()\fP
.IP \(bu 2
\fBwrite_geometry()\fP
\fBisort()\fP
.UNINDENT
.INDENT 2.0
.IP \(bu 2
\fBwrite_intro_gamess()\fP
.UNINDENT
.INDENT 2.0
.IP \(bu 2
\fBwrite_mo_basis()\fP
.UNINDENT
.UNINDENT
.UNINDENT

2
man/natural_orbitals.1
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@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "NATURAL_ORBITALS" "1" "Feb 06, 2019" "2.0" "Quantum Package"
.TH "NATURAL_ORBITALS" "1" "Mar 06, 2019" "2.0" "Quantum Package"
.SH NAME
natural_orbitals \- | Quantum Package >
.

2
man/plugins.1
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@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "PLUGINS" "1" "Feb 06, 2019" "2.0" "Quantum Package"
.TH "PLUGINS" "1" "Mar 06, 2019" "2.0" "Quantum Package"
.SH NAME
plugins \- | Quantum Package >
.

2
man/print_e_conv.1
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@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "PRINT_E_CONV" "1" "Feb 06, 2019" "2.0" "Quantum Package"
.TH "PRINT_E_CONV" "1" "Mar 06, 2019" "2.0" "Quantum Package"
.SH NAME
print_e_conv \- | Quantum Package >
.

2
man/print_wf.1
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@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "PRINT_WF" "1" "Feb 06, 2019" "2.0" "Quantum Package"
.TH "PRINT_WF" "1" "Mar 06, 2019" "2.0" "Quantum Package"
.SH NAME
print_wf \- | Quantum Package >
.

2
man/printing.1
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@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "PRINTING" "1" "Feb 06, 2019" "2.0" "Quantum Package"
.TH "PRINTING" "1" "Mar 06, 2019" "2.0" "Quantum Package"
.SH NAME
printing \- | Quantum Package >
.

2
man/pt2.1
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@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "PT2" "1" "Feb 06, 2019" "2.0" "Quantum Package"
.TH "PT2" "1" "Mar 06, 2019" "2.0" "Quantum Package"
.SH NAME
pt2 \- | Quantum Package >
.

2
man/qp_convert_output_to_ezfio.1
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@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "QP_CONVERT_OUTPUT_TO_EZFIO" "1" "Feb 06, 2019" "2.0" "Quantum Package"
.TH "QP_CONVERT_OUTPUT_TO_EZFIO" "1" "Mar 06, 2019" "2.0" "Quantum Package"
.SH NAME
qp_convert_output_to_ezfio \- | Quantum Package >
.

2
man/qp_create_ezfio_from_xyz.1
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@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "QP_CREATE_EZFIO_FROM_XYZ" "1" "Feb 06, 2019" "2.0" "Quantum Package"
.TH "QP_CREATE_EZFIO_FROM_XYZ" "1" "Mar 06, 2019" "2.0" "Quantum Package"
.SH NAME
qp_create_ezfio_from_xyz \- | Quantum Package >
.

2
man/qp_edit.1
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@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "QP_EDIT" "1" "Feb 06, 2019" "2.0" "Quantum Package"
.TH "QP_EDIT" "1" "Mar 06, 2019" "2.0" "Quantum Package"
.SH NAME
qp_edit \- | Quantum Package >
.

2
man/qp_export_as_tgz.1
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@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "QP_EXPORT_AS_TGZ" "1" "Feb 06, 2019" "2.0" "Quantum Package"
.TH "QP_EXPORT_AS_TGZ" "1" "Mar 06, 2019" "2.0" "Quantum Package"
.SH NAME
qp_export_as_tgz \- | Quantum Package >
.

2
man/qp_plugins.1