mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-10-13 03:11:31 +02:00
Develop (#15)
* fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison * Add print_ci_vector in tools (#11) * 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 * Merge develop-toto and manus (#12) * 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 * Develop toto (#13) * 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 * Develop manus (#14) * modified printing for rpt2 * Comment * Fixed plugins * Scripting for functionals * Documentation * Develop (#10) * fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison * some modifs * modified gfortran_debug.cfg * fixed automatization of functionals * modified e_xc_general.irp.f * minor modifs in ref_bitmask.irp.f * modifying functionals * rs_ks_scf and ks_scf compiles with the automatic handling of functionals * removed prints * fixed configure * fixed the new functionals * Merge toto * modified automatic functionals * Changed python into python2 * from_xyz suppressed * Cleaning repo * Update README.md * Update README.md * Contributors * Update GITHUB.md * bibtex
This commit is contained in:
Anthony Scemama
GitHub
parent
49e9488f62
commit
8b22e38c9c
17
GITHUB.md
17
GITHUB.md
@ -1,15 +1,22 @@
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GitHub Branches
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===============
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master
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master:
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The current up-to-date working branch, that users download It should
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only contain the latest release and bug fixes.
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develop
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It is a fork of the *master* branch with new developments that will be
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merged in the *master* branch for the next release.
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develop-lcpq:
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Toulouse development branch
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gh-pages
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develop-lct:
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Paris development branch
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develop:
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It is a fork of the *master* branch with new developments that will be
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merged in the *master* branch for the next release. Other development
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branches should be merged on this one.
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gh-pages:
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This is an independent branch, containing only the web site of QP2.
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15
README.md
15
README.md
@ -1,6 +1,10 @@
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# Quantum Package
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# Quantum Package 2.0
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*Quantum package 2.0: an open-source determinant-driven suite of programs*\
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Y. Garniron, K. Gasperich, T. Applencourt, A. Benali, A. Ferté, J. Paquier, B. Pradines, R. Assaraf, P. Reinhardt, J. Toulouse, P. Barbaresco, N. Renon, G. David, J. P. Malrieu, M. Véril, M. Caffarel, P. F. Loos, E. Giner and A. Scemama\
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https://arxiv.org/abs/1902.08154
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A programming environment for wave function methods
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@ -12,9 +16,10 @@ A programming environment for wave function methods
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# Build status
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* Master: [](https://travis-ci.org/QuantumPackage/qp2)
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* Development branch : [](https://travis-ci.org/QuantumPackage/qp2)
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* Documentation [
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* Master [](https://travis-ci.org/QuantumPackage/qp2)
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* Development [](https://travis-ci.org/QuantumPackage/qp2)
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* Documentation [](https://quantum-package.readthedocs.io/en/master/?badge=master)
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# Credits
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637
REPLACE
Normal file → Executable file
637
REPLACE
Normal file → Executable file
@ -197,3 +197,640 @@ qp_name get_excitation_degree_vector_single_or_exchange_or_exchange -r get_excit
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qp_name get_excitation_degree_vector_mono_or_exchange_verbose -r get_excitation_degree_vector_single_or_exchange_verbose
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qp_name i_h_j_mono_spin -r i_h_j_single_spin
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qp_name i_Wee_j_mono -r i_Wee_j_single
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qp_name potential_sr_x_alpha_ao_lda --rename=potential_x_alpha_ao_sr_lda
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qp_name potential_sr_x_beta_ao_lda --rename=potential_x_beta_ao_sr_lda
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qp_name potential_sr_c_alpha_ao_lda --rename=potential_c_alpha_ao_sr_lda
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qp_name potential_sr_c_beta_ao_lda --rename=potential_c_beta_ao_sr_lda
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qp_name potential_sr_xc_alpha_ao_lda --rename=potential_xc_alpha_ao_sr_lda
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qp_name potential_sr_xc_beta_ao_lda --rename=potential_xc_beta_ao_sr_lda
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qp_name potential_sr_x_alpha_ao_pbe --rename=potential_x_alpha_ao_sr_pbe
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qp_name potential_sr_x_beta_ao_pbe --rename=potential_x_beta_ao_sr_pbe
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qp_name potential_sr_c_alpha_ao_pbe --rename=potential_c_alpha_ao_sr_pbe
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qp_name potential_sr_c_beta_ao_pbe --rename=potential_c_beta_ao_sr_pbe
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qp_name potential_sr_xc_alpha_ao_pbe --rename=potential_xc_alpha_ao_sr_pbe
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qp_name potential_sr_xc_beta_ao_pbe --rename=potential_xc_beta_ao_sr_pbe
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qp_name mo_mono_elec_integral --rename=mo_mono_elec_integrals
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qp_name mo_mono_elec_integral --rename=mo_mono_elec_integrals
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qp_name mo_nucl_elec_integral --rename=mo_nucl_elec_integrals
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qp_name mo_kinetic_integral --rename=mo_kinetic_integrals
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qp_name disk_access_mo_one_integrals --rename=io_mo_one_e_integrals
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qp_name disk_access_ao_one_integrals --rename=io_ao_one_e_integrals
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qp_name ao_mono_elec_integral --rename=ao_one_e_integrals
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qp_name disk_access_ao_integrals --rename=io_ao_two_e_integrals
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qp_name disk_access_mo_integrals --rename=io_mo_two_e_integrals
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qp_name io_mo_integrals --rename=io_mo_two_e_integrals
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qp_name io_ao_integrals --rename=io_ao_two_e_integrals
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qp_name read_ao_integrals --rename=read_ao_two_e_integrals
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qp_name read_mo_integrals --rename=read_mo_two_e_integrals
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qp_name write_mo_integrals --rename=write_mo_two_e_integrals
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qp_name write_ao_integrals --rename=write_ao_two_e_integrals
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qp_name ao_two_e_integrals --rename=ao_two_e_ints
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qp_name mo_two_e_integrals --rename=mo_two_e_ints
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qp_name mo_two_e_erf_integrals --rename=mo_two_e_erf_ints
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qp_name ao_two_e_erf_integrals --rename=ao_two_e_erf_ints
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qp_name ezfio_set_mo_two_e_ints_io_mo_integrals -r ezfio_set_mo_two_e_ints_io_mo_two_e_integrals
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qp_name ezfio_set_ao_two_e_ints_io_ao_integrals -r ezfio_set_ao_two_e_ints_io_ao_two_e_integrals
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qp_name mo_tot_num -r mo_num
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qp_name ezfio_set_mo_basis_mo_tot_num -r ezfio_set_mo_basis_mo_num
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qp_name ezfio_get_mo_basis_mo_tot_num -r ezfio_get_mo_basis_mo_num
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qp_name ezfio_set_ao_two_e_integrals_disk_access_ao_integrals -r ezfio_set_ao_two_e_integrals_io_ao_two_e_integrals
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qp_name ezfio_set_mo_two_e_integrals_disk_access_mo_integrals -r ezfio_set_mo_two_e_integrals_io_mo_two_e_integrals
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qp_name ezfio_set_mo_two_e_integrals_io_mo_two_e_integrals -r ezfio_set_mo_two_e_ints_io_mo_two_e_integrals
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qp_name ezfio_get_mo_two_e_integrals_io_mo_two_e_integrals -r ezfio_get_mo_two_e_ints_io_mo_two_e_integrals
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qp_name ezfio_set_ao_two_e_integrals_io_ao_two_e_integrals -r ezfio_set_ao_two_e_ints_io_ao_two_e_integrals
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qp_name ezfio_get_ao_two_e_integrals_io_ao_two_e_integrals -r ezfio_get_ao_two_e_ints_io_ao_two_e_integrals
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qp_name ezfio_set_ao_two_e_erf_integrals_disk_access_ao_integrals_erf -r ezfio_set_ao_two_e_erf_ints_io_ao_two_e_integrals_erf
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qp_name ezfio_set_mo_two_e_erf_integrals_disk_access_mo_integrals_erf -r ezfio_set_mo_two_e_erf_ints_io_mo_two_e_integrals_erf
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qp_name disk_access_ao_integrals_erf -r io_ao_integrals_erf
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qp_name disk_access_mo_integrals_erf -r io_mo_integrals_erf
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qp_name write_mo_integrals_erf -r write_mo_two_e_integrals_erf
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qp_name read_mo_integrals_erf -r read_mo_two_e_integrals_erf
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qp_name ao_integrals_n_e
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qp_name ao_nucl_elec_interals -r ao_integrals_n_e
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qp_name ao_nucl_elec_integrals -r ao_integrals_n_e
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qp_name ao_nucl_elec_integrals_per_atom -r ao_integrals_n_e_per_atom
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qp_name bi_elec_ref_bitmask_energy -r ref_bitmask_two_e_energy
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qp_name mono_elec_ref_bitmask_energy -r ref_bitmask_one_e_energy
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qp_name kinetic_ref_bitmask_energy -r ref_bitmask_kinetic_energy
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qp_name nucl_elec_ref_bitmask_energy -r ref_bitmask_e_n_energy
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qp_name disk_access_ao_integrals_erf
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qp_name mo_bielec_integral_jj
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qp_name mo_bielec_integral_jj -r mo_two_e_integrals_jj
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qp_name mo_bielec_integral_jj_anti -r mo_two_e_integrals_jj_anti
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qp_name mo_bielec_integral_jj_anti_from_ao -r mo_two_e_integrals_jj_anti_from_ao
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qp_name mo_bielec_integral_jj_anti_exchange -r mo_two_e_integrals_jj_exchange
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qp_name mo_bielec_integral_jj_exchange -r mo_two_e_integrals_jj_exchange
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qp_name mo_bielec_integral_jj_exchange_from_ao -r mo_two_e_integrals_jj_exchange_from_ao
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qp_name mo_bielec_integral_vv_anti_from_ao -r mo_two_e_integrals_vv_anti_from_ao
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qp_name mo_bielec_integral_vv_exchange_from_ao -r mo_two_e_integrals_vv_exchange_from_ao
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qp_name mo_bielec_integral_vv_from_ao -r mo_two_e_integrals_vv_from_ao
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qp_name mo_bielec_integrals_erf_in_map -r mo_two_e_integrals_erf_in_map
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qp_name mo_bielec_integrals_in_map -r mo_two_e_integrals_in_map
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qp_name ao_bielec_integrals_in_map -r ao_two_e_integrals_in_map
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qp_name ao_bielec_integrals_erf_in_map -r ao_two_e_integrals_erf_in_map
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qp_name mo_mono_elec_integrals -r mo_one_e_integrals
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qp_name mo_nucl_elec_integrals -r mo_integrals_n_e
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qp_name mo_nucl_elec_integrals_per_atom -r mo_integrals_n_e_per_atom
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qp_name I_x1_pol_mult_mono_elec -r I_x1_pol_mult_one_e
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qp_name I_x2_pol_mult_mono_elec -r I_x2_pol_mult_one_e
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qp_name give_polynom_mult_center_mono_elec -r give_polynomial_mult_center_one_e
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qp_name give_polynom_mult_center_mono_elec_erf -r give_polynomial_mult_center_one_e_erf
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qp_name give_polynom_mult_center_mono_elec_erf_opt -r give_polynomial_mult_center_one_e_erf_opt
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qp_name i_H_j_mono_spin_monoelec -r i_H_j_mono_spin_one_e
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qp_name diag_H_mat_elem_monoelec -r diag_H_mat_elem_one_e
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qp_name i_H_j_monoelec -r i_H_j_one_e
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qp_name get_mo_bielec_integral -r get_two_e_integral
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qp_name ao_bielec_integrals_in_map_slave_tcp -r ao_two_e_integrals_in_map_slave_tcp
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qp_name get_ao_bielec_integrals_non_zero -r get_ao_two_e_integrals_non_zero
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qp_name bielec
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qp_name bielec -r two-electron
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qp_name ao_bielec_integral -r ao_two_e_integral
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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_
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qp_name H_S2_u_0_bielec_nstates_openmp_work_
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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 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
|
||||
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
9
TODO
@ -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
|
||||
|
||||
@ -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
|
||||
|
||||
@ -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
|
||||
|
||||
|
||||
@ -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
6
configure
vendored
@ -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()
|
||||
{
|
||||
|
||||
@ -18,9 +18,7 @@ auto:
|
||||
|
||||
# Catch-all target: route all unknown targets to Sphinx using the new
|
||||
# "make mode" option. $(O) is meant as a shortcut for $(SPHINXOPTS).
|
||||
%: Makefile
|
||||
%: Makefile
|
||||
@$(SPHINXBUILD) -M $@ "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O)
|
||||
|
||||
clone:
|
||||
git clone git@github.com:QuantumPackage/qp2.git --branch=documentation build
|
||||
|
||||
|
||||
@ -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`_
|
||||
|
||||
@ -25,19 +25,25 @@ Thomas Applencourt
|
||||
|
||||
|
||||
|
||||
The following people have contributed (by alphabetical order):
|
||||
The following people have contributed to this project (by alphabetical order):
|
||||
|
||||
* Roland Assaraf
|
||||
* Pierrette Barbaresco
|
||||
* Anouar Benali
|
||||
* Chandler Bennet
|
||||
* Michel Caffarel
|
||||
* Grégoire David
|
||||
* Anthony Ferté
|
||||
* Madeline Galbraith
|
||||
* Yann Garniron
|
||||
* Kevin Gasperich
|
||||
* Pierre-François Loos
|
||||
* Jean-Paul Malrieu
|
||||
* Barry Moore
|
||||
* Julien Paquier
|
||||
* Barthélémy Pradines
|
||||
* Peter Reinhardt
|
||||
* Nicolas Renon
|
||||
* Lorenzo Tenti
|
||||
* Julien Toulouse
|
||||
* Mikaël Véril
|
||||
|
||||
1
docs/source/modules/.gitignore
vendored
1
docs/source/modules/.gitignore
vendored
@ -0,0 +1 @@
|
||||
|
||||
1238
docs/source/modules/ao_basis.rst
Normal file
1238
docs/source/modules/ao_basis.rst
Normal file
File diff suppressed because it is too large
Load Diff
2028
docs/source/modules/ao_one_e_ints.rst
Normal file
2028
docs/source/modules/ao_one_e_ints.rst
Normal file
File diff suppressed because it is too large
Load Diff
905
docs/source/modules/ao_two_e_erf_ints.rst
Normal file
905
docs/source/modules/ao_two_e_erf_ints.rst
Normal file
@ -0,0 +1,905 @@
|
||||
.. _module_ao_two_e_erf_ints:
|
||||
|
||||
.. program:: ao_two_e_erf_ints
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
======================
|
||||
ao_two_e_erf_ints
|
||||
======================
|
||||
|
||||
Here, all two-electron integrals (:math:`erf(\mu r_{12})/r_{12}`) are computed.
|
||||
As they have 4 indices and many are zero, they are stored in a map, as defined
|
||||
in :file:`utils/map_module.f90`.
|
||||
|
||||
The main parameter of this module is :option:`ao_two_e_erf_ints mu_erf` which is the range-separation parameter.
|
||||
|
||||
To fetch an |AO| integral, use the
|
||||
`get_ao_two_e_integral_erf(i,j,k,l,ao_integrals_erf_map)` function.
|
||||
|
||||
|
||||
The conventions are:
|
||||
* For |AO| integrals : (ij|kl) = (11|22) = <ik|jl> = <12|12>
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
.. option:: io_ao_two_e_integrals_erf
|
||||
|
||||
Read/Write |AO| integrals with the long range interaction from/to disk [ Write | Read | None ]
|
||||
|
||||
Default: None
|
||||
|
||||
.. option:: mu_erf
|
||||
|
||||
cutting of the interaction in the range separated model
|
||||
|
||||
Default: 0.5
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
.. c:var:: ao_integrals_erf_cache
|
||||
|
||||
|
||||
File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: ao_integrals_erf_cache (0:64*64*64*64)
|
||||
|
||||
|
||||
Cache of |AO| integrals for fast access
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_integrals_erf_cache_min`
|
||||
* :c:data:`ao_integrals_erf_map`
|
||||
* :c:data:`ao_two_e_integrals_erf_in_map`
|
||||
|
||||
|
||||
|
||||
.. c:var:: ao_integrals_erf_cache_max
|
||||
|
||||
|
||||
File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer :: ao_integrals_erf_cache_min
|
||||
integer :: ao_integrals_erf_cache_max
|
||||
|
||||
|
||||
Min and max values of the AOs for which the integrals are in the cache
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_integrals_erf_cache`
|
||||
|
||||
|
||||
.. c:var:: ao_integrals_erf_cache_min
|
||||
|
||||
|
||||
File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer :: ao_integrals_erf_cache_min
|
||||
integer :: ao_integrals_erf_cache_max
|
||||
|
||||
|
||||
Min and max values of the AOs for which the integrals are in the cache
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_integrals_erf_cache`
|
||||
|
||||
|
||||
.. c:var:: ao_integrals_erf_map
|
||||
|
||||
|
||||
File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
type(map_type) :: ao_integrals_erf_map
|
||||
|
||||
|
||||
|AO| integrals
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_integrals_erf_cache`
|
||||
* :c:data:`ao_two_e_integrals_erf_in_map`
|
||||
* :c:data:`mo_two_e_int_erf_jj_from_ao`
|
||||
|
||||
|
||||
.. c:var:: ao_two_e_integral_erf_schwartz
|
||||
|
||||
|
||||
File : :file:`ao_two_e_erf_ints/providers_ao_erf.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: ao_two_e_integral_erf_schwartz (ao_num,ao_num)
|
||||
|
||||
|
||||
Needed to compute Schwartz inequalities
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_coef_normalized_ordered_transp`
|
||||
* :c:data:`ao_expo_ordered_transp`
|
||||
* :c:data:`ao_nucl`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_power`
|
||||
* :c:data:`ao_prim_num`
|
||||
* :c:data:`n_pt_max_integrals`
|
||||
* :c:data:`nucl_coord`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mo_two_e_int_erf_jj_from_ao`
|
||||
|
||||
|
||||
.. c:var:: ao_two_e_integrals_erf_in_map
|
||||
|
||||
|
||||
File : :file:`ao_two_e_erf_ints/providers_ao_erf.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
logical :: ao_two_e_integrals_erf_in_map
|
||||
|
||||
|
||||
Map of Atomic integrals
|
||||
i(r1) j(r2) 1/r12 k(r1) l(r2)
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_coef_normalized_ordered_transp`
|
||||
* :c:data:`ao_expo_ordered_transp`
|
||||
* :c:data:`ao_integrals_erf_map`
|
||||
* :c:data:`ao_nucl`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_power`
|
||||
* :c:data:`ao_prim_num`
|
||||
* :c:data:`ezfio_filename`
|
||||
* :c:data:`io_ao_two_e_integrals_erf`
|
||||
* :c:data:`n_pt_max_integrals`
|
||||
* :c:data:`nproc`
|
||||
* :c:data:`nucl_coord`
|
||||
* :c:data:`read_ao_two_e_integrals_erf`
|
||||
* :c:data:`zmq_context`
|
||||
* :c:data:`zmq_socket_pull_tcp_address`
|
||||
* :c:data:`zmq_state`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_integrals_erf_cache`
|
||||
* :c:data:`mo_two_e_int_erf_jj_from_ao`
|
||||
* :c:data:`mo_two_e_integrals_erf_in_map`
|
||||
|
||||
|
||||
.. c:function:: general_primitive_integral_erf:
|
||||
|
||||
|
||||
File : :file:`ao_two_e_erf_ints/two_e_integrals_erf.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision function general_primitive_integral_erf(dim, &
|
||||
P_new,P_center,fact_p,p,p_inv,iorder_p, &
|
||||
Q_new,Q_center,fact_q,q,q_inv,iorder_q)
|
||||
|
||||
|
||||
Computes the integral <pq|rs> where p,q,r,s are Gaussian primitives
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mu_erf`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`add_poly_multiply`
|
||||
* :c:func:`give_polynom_mult_center_x`
|
||||
* :c:func:`multiply_poly`
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
.. c:function:: ao_two_e_integral_erf:
|
||||
|
||||
|
||||
File : :file:`ao_two_e_erf_ints/two_e_integrals_erf.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision function ao_two_e_integral_erf(i,j,k,l)
|
||||
|
||||
|
||||
integral of the AO basis <ik|jl> or (ij|kl)
|
||||
i(r1) j(r1) 1/r12 k(r2) l(r2)
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_pt_max_integrals`
|
||||
* :c:data:`ao_coef_normalized_ordered_transp`
|
||||
* :c:data:`ao_power`
|
||||
* :c:data:`ao_expo_ordered_transp`
|
||||
* :c:data:`ao_prim_num`
|
||||
* :c:data:`ao_nucl`
|
||||
* :c:data:`nucl_coord`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`give_explicit_poly_and_gaussian`
|
||||
|
||||
|
||||
.. c:function:: ao_two_e_integral_schwartz_accel_erf:
|
||||
|
||||
|
||||
File : :file:`ao_two_e_erf_ints/two_e_integrals_erf.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision function ao_two_e_integral_schwartz_accel_erf(i,j,k,l)
|
||||
|
||||
|
||||
integral of the AO basis <ik|jl> or (ij|kl)
|
||||
i(r1) j(r1) 1/r12 k(r2) l(r2)
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_pt_max_integrals`
|
||||
* :c:data:`ao_integrals_threshold`
|
||||
* :c:data:`ao_coef_normalized_ordered_transp`
|
||||
* :c:data:`ao_power`
|
||||
* :c:data:`ao_expo_ordered_transp`
|
||||
* :c:data:`ao_prim_num`
|
||||
* :c:data:`ao_nucl`
|
||||
* :c:data:`nucl_coord`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`give_explicit_poly_and_gaussian`
|
||||
|
||||
|
||||
.. c:function:: ao_two_e_integrals_erf_in_map_collector:
|
||||
|
||||
|
||||
File : :file:`ao_two_e_erf_ints/integrals_erf_in_map_slave.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine ao_two_e_integrals_erf_in_map_collector(zmq_socket_pull)
|
||||
|
||||
|
||||
Collects results from the AO integral calculation
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_integrals_erf_map`
|
||||
* :c:data:`ao_num`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_two_e_integrals_erf_in_map`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`end_zmq_to_qp_run_socket`
|
||||
* :c:func:`insert_into_ao_integrals_erf_map`
|
||||
|
||||
|
||||
.. c:function:: ao_two_e_integrals_erf_in_map_slave:
|
||||
|
||||
|
||||
File : :file:`ao_two_e_erf_ints/integrals_erf_in_map_slave.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine ao_two_e_integrals_erf_in_map_slave(thread,iproc)
|
||||
|
||||
|
||||
Computes a buffer of integrals
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`ao_two_e_integrals_erf_in_map_slave_inproc`
|
||||
* :c:func:`ao_two_e_integrals_erf_in_map_slave_tcp`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`compute_ao_integrals_erf_jl`
|
||||
* :c:func:`end_zmq_push_socket`
|
||||
* :c:func:`end_zmq_to_qp_run_socket`
|
||||
* :c:func:`push_integrals`
|
||||
|
||||
|
||||
.. c:function:: ao_two_e_integrals_erf_in_map_slave_inproc:
|
||||
|
||||
|
||||
File : :file:`ao_two_e_erf_ints/integrals_erf_in_map_slave.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine ao_two_e_integrals_erf_in_map_slave_inproc(i)
|
||||
|
||||
|
||||
Computes a buffer of integrals. i is the ID of the current thread.
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_two_e_integrals_erf_in_map`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`ao_two_e_integrals_erf_in_map_slave`
|
||||
|
||||
|
||||
.. c:function:: ao_two_e_integrals_erf_in_map_slave_tcp:
|
||||
|
||||
|
||||
File : :file:`ao_two_e_erf_ints/integrals_erf_in_map_slave.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine ao_two_e_integrals_erf_in_map_slave_tcp(i)
|
||||
|
||||
|
||||
Computes a buffer of integrals. i is the ID of the current thread.
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`ao_two_e_integrals_erf_in_map_slave`
|
||||
|
||||
|
||||
.. c:function:: clear_ao_erf_map:
|
||||
|
||||
|
||||
File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine clear_ao_erf_map
|
||||
|
||||
|
||||
Frees the memory of the |AO| map
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_integrals_erf_map`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`map_deinit`
|
||||
|
||||
|
||||
.. c:function:: compute_ao_integrals_erf_jl:
|
||||
|
||||
|
||||
File : :file:`ao_two_e_erf_ints/two_e_integrals_erf.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine compute_ao_integrals_erf_jl(j,l,n_integrals,buffer_i,buffer_value)
|
||||
|
||||
|
||||
Parallel client for AO integrals
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_overlap_abs`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_integrals_threshold`
|
||||
* :c:data:`ao_two_e_integral_erf_schwartz`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`ao_two_e_integrals_erf_in_map_slave`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`two_e_integrals_index`
|
||||
|
||||
|
||||
.. c:function:: compute_ao_two_e_integrals_erf:
|
||||
|
||||
|
||||
File : :file:`ao_two_e_erf_ints/two_e_integrals_erf.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine compute_ao_two_e_integrals_erf(j,k,l,sze,buffer_value)
|
||||
|
||||
|
||||
Compute AO 1/r12 integrals for all i and fixed j,k,l
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_overlap_abs`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_two_e_integral_erf_schwartz`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mo_two_e_int_erf_jj_from_ao`
|
||||
|
||||
|
||||
.. c:function:: dump_ao_integrals_erf:
|
||||
|
||||
|
||||
File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine dump_ao_integrals_erf(filename)
|
||||
|
||||
|
||||
Save to disk the |AO| erf integrals
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_integrals_erf_map`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`ezfio_set_work_empty`
|
||||
|
||||
|
||||
.. c:function:: eri_erf:
|
||||
|
||||
|
||||
File : :file:`ao_two_e_erf_ints/two_e_integrals_erf.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision function ERI_erf(alpha,beta,delta,gama,a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z)
|
||||
|
||||
|
||||
Atomic primtive two-electron integral between the 4 primitives :
|
||||
|
||||
* primitive 1 : $x_1^{a_x} y_1^{a_y} z_1^{a_z} \exp(-\alpha * r1^2)$
|
||||
* primitive 2 : $x_1^{b_x} y_1^{b_y} z_1^{b_z} \exp(- \beta * r1^2)$
|
||||
* primitive 3 : $x_2^{c_x} y_2^{c_y} z_2^{c_z} \exp(-\delta * r2^2)$
|
||||
* primitive 4 : $x_2^{d_x} y_2^{d_y} z_2^{d_z} \exp(-\gamma * r2^2)$
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mu_erf`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`integrale_new_erf`
|
||||
|
||||
|
||||
.. c:function:: get_ao_erf_map_size:
|
||||
|
||||
|
||||
File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
function get_ao_erf_map_size()
|
||||
|
||||
|
||||
Returns the number of elements in the |AO| map
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_integrals_erf_map`
|
||||
|
||||
|
||||
.. c:function:: get_ao_two_e_integral_erf:
|
||||
|
||||
|
||||
File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision function get_ao_two_e_integral_erf(i,j,k,l,map) result(result)
|
||||
|
||||
|
||||
Gets one |AO| two-electron integral from the |AO| map
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_integrals_erf_cache_min`
|
||||
* :c:data:`ao_overlap_abs`
|
||||
* :c:data:`ao_integrals_threshold`
|
||||
* :c:data:`ao_integrals_erf_cache`
|
||||
* :c:data:`ao_two_e_integral_erf_schwartz`
|
||||
* :c:data:`ao_two_e_integrals_erf_in_map`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`map_get`
|
||||
* :c:func:`two_e_integrals_index`
|
||||
|
||||
|
||||
.. c:function:: get_ao_two_e_integrals_erf:
|
||||
|
||||
|
||||
File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine get_ao_two_e_integrals_erf(j,k,l,sze,out_val)
|
||||
|
||||
|
||||
Gets multiple |AO| two-electron integral from the |AO| map .
|
||||
All i are retrieved for j,k,l fixed.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_integrals_erf_map`
|
||||
* :c:data:`ao_overlap_abs`
|
||||
* :c:data:`ao_integrals_threshold`
|
||||
* :c:data:`ao_two_e_integrals_erf_in_map`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`add_integrals_to_map_erf`
|
||||
|
||||
|
||||
.. c:function:: get_ao_two_e_integrals_erf_non_zero:
|
||||
|
||||
|
||||
File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine get_ao_two_e_integrals_erf_non_zero(j,k,l,sze,out_val,out_val_index,non_zero_int)
|
||||
|
||||
|
||||
Gets multiple |AO| two-electron integrals from the |AO| map .
|
||||
All non-zero i are retrieved for j,k,l fixed.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_integrals_erf_map`
|
||||
* :c:data:`ao_overlap_abs`
|
||||
* :c:data:`ao_integrals_threshold`
|
||||
* :c:data:`ao_two_e_integral_erf_schwartz`
|
||||
* :c:data:`ao_two_e_integrals_erf_in_map`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mo_two_e_int_erf_jj_from_ao`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`map_get`
|
||||
* :c:func:`two_e_integrals_index`
|
||||
|
||||
|
||||
.. c:function:: insert_into_ao_integrals_erf_map:
|
||||
|
||||
|
||||
File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine insert_into_ao_integrals_erf_map(n_integrals,buffer_i, buffer_values)
|
||||
|
||||
|
||||
Create new entry into |AO| map
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_integrals_erf_map`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`ao_two_e_integrals_erf_in_map_collector`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`map_append`
|
||||
|
||||
|
||||
.. c:function:: integrale_new_erf:
|
||||
|
||||
|
||||
File : :file:`ao_two_e_erf_ints/two_e_integrals_erf.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine integrale_new_erf(I_f,a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z,p,q,n_pt)
|
||||
|
||||
|
||||
Calculate the integral of the polynomial :
|
||||
|
||||
$I_x1(a_x+b_x, c_x+d_x,p,q) \, I_x1(a_y+b_y, c_y+d_y,p,q) \, I_x1(a_z+b_z, c_z+d_z,p,q)$
|
||||
|
||||
between $( 0 ; 1)$
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mu_erf`
|
||||
* :c:data:`n_pt_max_integrals`
|
||||
* :c:data:`gauleg_t2`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`eri_erf`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`i_x1_new`
|
||||
|
||||
|
||||
.. c:function:: load_ao_integrals_erf:
|
||||
|
||||
|
||||
File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer function load_ao_integrals_erf(filename)
|
||||
|
||||
|
||||
Read from disk the |AO| erf integrals
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_integrals_erf_map`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`cache_map_reallocate`
|
||||
* :c:func:`map_deinit`
|
||||
* :c:func:`map_sort`
|
||||
|
||||
|
||||