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
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@ -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
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@ -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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@ -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
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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
|
||||
#################
|
||||
|
|
|
|||
|
|
@ -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
|
||||
|
|
|
|||
|
|
@ -0,0 +1 @@
|
|||
|
||||
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
|
|
@ -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`
|
||||
|
||||
|
||||
.. c:function:: save_erf_two_e_integrals_ao:
|
||||
|
||||
|
||||
File : :file:`ao_two_e_erf_ints/routines_save_integrals_erf.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine save_erf_two_e_integrals_ao
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_integrals_erf_map`
|
||||
* :c:data:`ezfio_filename`
|
||||
* :c:data:`ao_two_e_integrals_erf_in_map`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`routine`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`ezfio_set_ao_two_e_erf_ints_io_ao_two_e_integrals_erf`
|
||||
* :c:func:`ezfio_set_work_empty`
|
||||
* :c:func:`map_save_to_disk`
|
||||
|
||||
|
||||
.. c:function:: save_erf_two_e_ints_ao_into_ints_ao:
|
||||
|
||||
|
||||
File : :file:`ao_two_e_erf_ints/routines_save_integrals_erf.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine save_erf_two_e_ints_ao_into_ints_ao
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_integrals_erf_map`
|
||||
* :c:data:`ezfio_filename`
|
||||
* :c:data:`ao_two_e_integrals_erf_in_map`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`ezfio_set_ao_two_e_ints_io_ao_two_e_integrals`
|
||||
* :c:func:`ezfio_set_work_empty`
|
||||
* :c:func:`map_save_to_disk`
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
|
|
@ -0,0 +1,53 @@
|
|||
.. _module_aux_quantities:
|
||||
|
||||
.. program:: aux_quantities
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
==============
|
||||
aux_quantities
|
||||
==============
|
||||
|
||||
|
||||
This module contains some global variables (such as densities and energies)
|
||||
which are stored in the |EZFIO| directory in a different place than determinants.
|
||||
This is used in practice to store density matrices which can be obtained from
|
||||
any method, as long as they are stored in the same |MO| basis which is used for
|
||||
the calculations. In |RSDFT| calculations, this can be done to perform damping
|
||||
on the density in order to speed up the convergence.
|
||||
|
||||
The main providers of that module are:
|
||||
|
||||
* :c:data:`data_one_e_dm_alpha_mo` and :c:data:`data_one_e_dm_beta_mo` which
|
||||
are the one-body alpha and beta densities which are necessary read from the
|
||||
|EZFIO| directory.
|
||||
|
||||
|
||||
Thanks to these providers you can use any density matrix that does not
|
||||
necessarily corresponds to that of the current wave function.
|
||||
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
.. option:: data_energy_var
|
||||
|
||||
Variational energy computed with the wave function
|
||||
|
||||
|
||||
.. option:: data_energy_proj
|
||||
|
||||
Projected energy computed with the wave function
|
||||
|
||||
|
||||
.. option:: data_one_e_dm_alpha_mo
|
||||
|
||||
Alpha one body density matrix on the |MO| basis computed with the wave function
|
||||
|
||||
|
||||
.. option:: data_one_e_dm_beta_mo
|
||||
|
||||
Beta one body density matrix on the |MO| basis computed with the wave function
|
||||
|
||||
|
|
@ -0,0 +1,900 @@
|
|||
.. _module_becke_numerical_grid:
|
||||
|
||||
.. program:: becke_numerical_grid
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
====================
|
||||
becke_numerical_grid
|
||||
====================
|
||||
|
||||
This module contains all quantities needed to build Becke's grid used in general for DFT integration. Note that it can be used for whatever integration in R^3 as long as the functions to be integrated are mostly concentrated near the atomic regions.
|
||||
|
||||
This grid is built as the reunion of a spherical grid around each atom. Each spherical grid contains
|
||||
a certain number of radial and angular points. No pruning is done on the angular part of the grid.
|
||||
|
||||
The main keyword for that module is:
|
||||
|
||||
* :option:`becke_numerical_grid grid_type_sgn` which controls the precision of the grid according the standard **SG-n** grids. This keyword controls the two providers `n_points_integration_angular` `n_points_radial_grid`.
|
||||
|
||||
The main providers of that module are:
|
||||
|
||||
* `n_points_integration_angular` which is the number of angular integration points. WARNING: it obeys to specific rules so it cannot be any integer number. Some of the possible values are [ 50 | 74 | 170 | 194 | 266 | 302 | 590 | 1202 | 2030 | 5810 ] for instance. See :file:`angular.f` for more details.
|
||||
* `n_points_radial_grid` which is the number of radial angular points. This can be any strictly positive integer. Nevertheless, a minimum of 50 is in general necessary.
|
||||
* `final_grid_points` which are the (x,y,z) coordinates of the grid points.
|
||||
* `final_weight_at_r_vector` which are the weights at each grid point
|
||||
|
||||
|
||||
For a simple example of how to use the grid, see :file:`example.irp.f`.
|
||||
|
||||
The spherical integration uses Lebedev-Laikov grids, which was used from the code distributed through CCL (http://www.ccl.net/).
|
||||
See next section for explanations and citation policies.
|
||||
|
||||
.. code-block:: text
|
||||
|
||||
This subroutine is part of a set of subroutines that generate
|
||||
Lebedev grids [1-6] for integration on a sphere. The original
|
||||
C-code [1] was kindly provided by Dr. Dmitri N. Laikov and
|
||||
translated into fortran by Dr. Christoph van Wuellen.
|
||||
This subroutine was translated using a C to fortran77 conversion
|
||||
tool written by Dr. Christoph van Wuellen.
|
||||
|
||||
Users of this code are asked to include reference [1] in their
|
||||
publications, and in the user- and programmers-manuals
|
||||
describing their codes.
|
||||
|
||||
This code was distributed through CCL (http://www.ccl.net/).
|
||||
|
||||
[1] V.I. Lebedev, and D.N. Laikov
|
||||
"A quadrature formula for the sphere of the 131st
|
||||
algebraic order of accuracy"
|
||||
Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481.
|
||||
|
||||
[2] V.I. Lebedev
|
||||
"A quadrature formula for the sphere of 59th algebraic
|
||||
order of accuracy"
|
||||
Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286.
|
||||
|
||||
[3] V.I. Lebedev, and A.L. Skorokhodov
|
||||
"Quadrature formulas of orders 41, 47, and 53 for the sphere"
|
||||
Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592.
|
||||
|
||||
[4] V.I. Lebedev
|
||||
"Spherical quadrature formulas exact to orders 25-29"
|
||||
Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107.
|
||||
|
||||
[5] V.I. Lebedev
|
||||
"Quadratures on a sphere"
|
||||
Computational Mathematics and Mathematical Physics, Vol. 16,
|
||||
1976, pp. 10-24.
|
||||
|
||||
[6] V.I. Lebedev
|
||||
"Values of the nodes and weights of ninth to seventeenth
|
||||
order Gauss-Markov quadrature formulae invariant under the
|
||||
octahedron group with inversion"
|
||||
Computational Mathematics and Mathematical Physics, Vol. 15,
|
||||
1975, pp. 44-51.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
.. option:: grid_type_sgn
|
||||
|
||||
Type of grid used for the Becke's numerical grid. Can be, by increasing accuracy: [ 0 | 1 | 2 | 3 ]
|
||||
|
||||
Default: 2
|
||||
|
||||
.. option:: n_points_final_grid
|
||||
|
||||
Total number of grid points
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
.. c:var:: alpha_knowles
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/integration_radial.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: alpha_knowles (100)
|
||||
|
||||
|
||||
Recommended values for the alpha parameters according to the paper of Knowles (JCP, 104, 1996)
|
||||
as a function of the nuclear charge
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r`
|
||||
* :c:data:`grid_points_per_atom`
|
||||
|
||||
|
||||
.. c:var:: angular_quadrature_points
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/grid_becke.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: angular_quadrature_points (n_points_integration_angular,3)
|
||||
double precision, allocatable :: weights_angular_points (n_points_integration_angular)
|
||||
|
||||
|
||||
weights and grid points for the integration on the angular variables on
|
||||
the unit sphere centered on (0,0,0)
|
||||
According to the LEBEDEV scheme
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_points_radial_grid`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r`
|
||||
* :c:data:`grid_points_per_atom`
|
||||
|
||||
|
||||
.. c:var:: dr_radial_integral
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/grid_becke.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: grid_points_radial (n_points_radial_grid)
|
||||
double precision :: dr_radial_integral
|
||||
|
||||
|
||||
points in [0,1] to map the radial integral [0,\infty]
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_points_radial_grid`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r`
|
||||
* :c:data:`grid_points_per_atom`
|
||||
|
||||
|
||||
.. c:var:: final_grid_points
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/grid_becke_vector.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: final_grid_points (3,n_points_final_grid)
|
||||
double precision, allocatable :: final_weight_at_r_vector (n_points_final_grid)
|
||||
integer, allocatable :: index_final_points (3,n_points_final_grid)
|
||||
integer, allocatable :: index_final_points_reverse (n_points_integration_angular,n_points_radial_grid,nucl_num)
|
||||
|
||||
|
||||
final_grid_points(1:3,j) = (/ x, y, z /) of the jth grid point
|
||||
|
||||
final_weight_at_r_vector(i) = Total weight function of the ith grid point which contains the Lebedev, Voronoi and radial weights contributions
|
||||
|
||||
index_final_points(1:3,i) = gives the angular, radial and atomic indices associated to the ith grid point
|
||||
|
||||
index_final_points_reverse(i,j,k) = index of the grid point having i as angular, j as radial and l as atomic indices
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r`
|
||||
* :c:data:`grid_points_per_atom`
|
||||
* :c:data:`n_points_final_grid`
|
||||
* :c:data:`n_points_radial_grid`
|
||||
* :c:data:`nucl_num`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_grad_in_r_array`
|
||||
* :c:data:`aos_grad_in_r_array_transp`
|
||||
* :c:data:`aos_grad_in_r_array_transp_xyz`
|
||||
* :c:data:`aos_in_r_array`
|
||||
* :c:data:`aos_lapl_in_r_array`
|
||||
* :c:data:`aos_sr_vc_alpha_lda_w`
|
||||
* :c:data:`aos_sr_vc_alpha_pbe_w`
|
||||
* :c:data:`aos_sr_vxc_alpha_lda_w`
|
||||
* :c:data:`aos_sr_vxc_alpha_pbe_w`
|
||||
* :c:data:`aos_vc_alpha_lda_w`
|
||||
* :c:data:`aos_vc_alpha_pbe_w`
|
||||
* :c:data:`aos_vxc_alpha_lda_w`
|
||||
* :c:data:`aos_vxc_alpha_pbe_w`
|
||||
* :c:data:`energy_c_lda`
|
||||
* :c:data:`energy_c_pbe`
|
||||
* :c:data:`energy_c_sr_lda`
|
||||
* :c:data:`energy_sr_x_lda`
|
||||
* :c:data:`energy_sr_x_pbe`
|
||||
* :c:data:`energy_x_lda`
|
||||
* :c:data:`energy_x_pbe`
|
||||
* :c:data:`energy_x_sr_lda`
|
||||
* :c:data:`energy_x_sr_pbe`
|
||||
* :c:data:`mos_in_r_array`
|
||||
* :c:data:`one_e_dm_alpha_at_r`
|
||||
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
||||
|
||||
|
||||
.. c:var:: final_weight_at_r
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/grid_becke.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: final_weight_at_r (n_points_integration_angular,n_points_radial_grid,nucl_num)
|
||||
|
||||
|
||||
Total weight on each grid point which takes into account all Lebedev, Voronoi and radial weights.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`alpha_knowles`
|
||||
* :c:data:`angular_quadrature_points`
|
||||
* :c:data:`grid_points_radial`
|
||||
* :c:data:`m_knowles`
|
||||
* :c:data:`n_points_radial_grid`
|
||||
* :c:data:`nucl_charge`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`weight_at_r`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_grid_points`
|
||||
|
||||
|
||||
.. c:var:: final_weight_at_r_vector
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/grid_becke_vector.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: final_grid_points (3,n_points_final_grid)
|
||||
double precision, allocatable :: final_weight_at_r_vector (n_points_final_grid)
|
||||
integer, allocatable :: index_final_points (3,n_points_final_grid)
|
||||
integer, allocatable :: index_final_points_reverse (n_points_integration_angular,n_points_radial_grid,nucl_num)
|
||||
|
||||
|
||||
final_grid_points(1:3,j) = (/ x, y, z /) of the jth grid point
|
||||
|
||||
final_weight_at_r_vector(i) = Total weight function of the ith grid point which contains the Lebedev, Voronoi and radial weights contributions
|
||||
|
||||
index_final_points(1:3,i) = gives the angular, radial and atomic indices associated to the ith grid point
|
||||
|
||||
index_final_points_reverse(i,j,k) = index of the grid point having i as angular, j as radial and l as atomic indices
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r`
|
||||
* :c:data:`grid_points_per_atom`
|
||||
* :c:data:`n_points_final_grid`
|
||||
* :c:data:`n_points_radial_grid`
|
||||
* :c:data:`nucl_num`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_grad_in_r_array`
|
||||
* :c:data:`aos_grad_in_r_array_transp`
|
||||
* :c:data:`aos_grad_in_r_array_transp_xyz`
|
||||
* :c:data:`aos_in_r_array`
|
||||
* :c:data:`aos_lapl_in_r_array`
|
||||
* :c:data:`aos_sr_vc_alpha_lda_w`
|
||||
* :c:data:`aos_sr_vc_alpha_pbe_w`
|
||||
* :c:data:`aos_sr_vxc_alpha_lda_w`
|
||||
* :c:data:`aos_sr_vxc_alpha_pbe_w`
|
||||
* :c:data:`aos_vc_alpha_lda_w`
|
||||
* :c:data:`aos_vc_alpha_pbe_w`
|
||||
* :c:data:`aos_vxc_alpha_lda_w`
|
||||
* :c:data:`aos_vxc_alpha_pbe_w`
|
||||
* :c:data:`energy_c_lda`
|
||||
* :c:data:`energy_c_pbe`
|
||||
* :c:data:`energy_c_sr_lda`
|
||||
* :c:data:`energy_sr_x_lda`
|
||||
* :c:data:`energy_sr_x_pbe`
|
||||
* :c:data:`energy_x_lda`
|
||||
* :c:data:`energy_x_pbe`
|
||||
* :c:data:`energy_x_sr_lda`
|
||||
* :c:data:`energy_x_sr_pbe`
|
||||
* :c:data:`mos_in_r_array`
|
||||
* :c:data:`one_e_dm_alpha_at_r`
|
||||
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
||||
|
||||
|
||||
.. c:var:: grid_points_per_atom
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/grid_becke.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: grid_points_per_atom (3,n_points_integration_angular,n_points_radial_grid,nucl_num)
|
||||
|
||||
|
||||
x,y,z coordinates of grid points used for integration in 3d space
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`alpha_knowles`
|
||||
* :c:data:`angular_quadrature_points`
|
||||
* :c:data:`grid_points_radial`
|
||||
* :c:data:`m_knowles`
|
||||
* :c:data:`n_points_radial_grid`
|
||||
* :c:data:`nucl_charge`
|
||||
* :c:data:`nucl_coord`
|
||||
* :c:data:`nucl_num`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_grid_points`
|
||||
* :c:data:`one_e_dm_alpha_in_r`
|
||||
* :c:data:`weight_at_r`
|
||||
|
||||
|
||||
.. c:var:: grid_points_radial
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/grid_becke.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: grid_points_radial (n_points_radial_grid)
|
||||
double precision :: dr_radial_integral
|
||||
|
||||
|
||||
points in [0,1] to map the radial integral [0,\infty]
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_points_radial_grid`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r`
|
||||
* :c:data:`grid_points_per_atom`
|
||||
|
||||
|
||||
.. c:var:: index_final_points
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/grid_becke_vector.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: final_grid_points (3,n_points_final_grid)
|
||||
double precision, allocatable :: final_weight_at_r_vector (n_points_final_grid)
|
||||
integer, allocatable :: index_final_points (3,n_points_final_grid)
|
||||
integer, allocatable :: index_final_points_reverse (n_points_integration_angular,n_points_radial_grid,nucl_num)
|
||||
|
||||
|
||||
final_grid_points(1:3,j) = (/ x, y, z /) of the jth grid point
|
||||
|
||||
final_weight_at_r_vector(i) = Total weight function of the ith grid point which contains the Lebedev, Voronoi and radial weights contributions
|
||||
|
||||
index_final_points(1:3,i) = gives the angular, radial and atomic indices associated to the ith grid point
|
||||
|
||||
index_final_points_reverse(i,j,k) = index of the grid point having i as angular, j as radial and l as atomic indices
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r`
|
||||
* :c:data:`grid_points_per_atom`
|
||||
* :c:data:`n_points_final_grid`
|
||||
* :c:data:`n_points_radial_grid`
|
||||
* :c:data:`nucl_num`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_grad_in_r_array`
|
||||
* :c:data:`aos_grad_in_r_array_transp`
|
||||
* :c:data:`aos_grad_in_r_array_transp_xyz`
|
||||
* :c:data:`aos_in_r_array`
|
||||
* :c:data:`aos_lapl_in_r_array`
|
||||
* :c:data:`aos_sr_vc_alpha_lda_w`
|
||||
* :c:data:`aos_sr_vc_alpha_pbe_w`
|
||||
* :c:data:`aos_sr_vxc_alpha_lda_w`
|
||||
* :c:data:`aos_sr_vxc_alpha_pbe_w`
|
||||
* :c:data:`aos_vc_alpha_lda_w`
|
||||
* :c:data:`aos_vc_alpha_pbe_w`
|
||||
* :c:data:`aos_vxc_alpha_lda_w`
|
||||
* :c:data:`aos_vxc_alpha_pbe_w`
|
||||
* :c:data:`energy_c_lda`
|
||||
* :c:data:`energy_c_pbe`
|
||||
* :c:data:`energy_c_sr_lda`
|
||||
* :c:data:`energy_sr_x_lda`
|
||||
* :c:data:`energy_sr_x_pbe`
|
||||
* :c:data:`energy_x_lda`
|
||||
* :c:data:`energy_x_pbe`
|
||||
* :c:data:`energy_x_sr_lda`
|
||||
* :c:data:`energy_x_sr_pbe`
|
||||
* :c:data:`mos_in_r_array`
|
||||
* :c:data:`one_e_dm_alpha_at_r`
|
||||
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
||||
|
||||
|
||||
.. c:var:: index_final_points_reverse
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/grid_becke_vector.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: final_grid_points (3,n_points_final_grid)
|
||||
double precision, allocatable :: final_weight_at_r_vector (n_points_final_grid)
|
||||
integer, allocatable :: index_final_points (3,n_points_final_grid)
|
||||
integer, allocatable :: index_final_points_reverse (n_points_integration_angular,n_points_radial_grid,nucl_num)
|
||||
|
||||
|
||||
final_grid_points(1:3,j) = (/ x, y, z /) of the jth grid point
|
||||
|
||||
final_weight_at_r_vector(i) = Total weight function of the ith grid point which contains the Lebedev, Voronoi and radial weights contributions
|
||||
|
||||
index_final_points(1:3,i) = gives the angular, radial and atomic indices associated to the ith grid point
|
||||
|
||||
index_final_points_reverse(i,j,k) = index of the grid point having i as angular, j as radial and l as atomic indices
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r`
|
||||
* :c:data:`grid_points_per_atom`
|
||||
* :c:data:`n_points_final_grid`
|
||||
* :c:data:`n_points_radial_grid`
|
||||
* :c:data:`nucl_num`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_grad_in_r_array`
|
||||
* :c:data:`aos_grad_in_r_array_transp`
|
||||
* :c:data:`aos_grad_in_r_array_transp_xyz`
|
||||
* :c:data:`aos_in_r_array`
|
||||
* :c:data:`aos_lapl_in_r_array`
|
||||
* :c:data:`aos_sr_vc_alpha_lda_w`
|
||||
* :c:data:`aos_sr_vc_alpha_pbe_w`
|
||||
* :c:data:`aos_sr_vxc_alpha_lda_w`
|
||||
* :c:data:`aos_sr_vxc_alpha_pbe_w`
|
||||
* :c:data:`aos_vc_alpha_lda_w`
|
||||
* :c:data:`aos_vc_alpha_pbe_w`
|
||||
* :c:data:`aos_vxc_alpha_lda_w`
|
||||
* :c:data:`aos_vxc_alpha_pbe_w`
|
||||
* :c:data:`energy_c_lda`
|
||||
* :c:data:`energy_c_pbe`
|
||||
* :c:data:`energy_c_sr_lda`
|
||||
* :c:data:`energy_sr_x_lda`
|
||||
* :c:data:`energy_sr_x_pbe`
|
||||
* :c:data:`energy_x_lda`
|
||||
* :c:data:`energy_x_pbe`
|
||||
* :c:data:`energy_x_sr_lda`
|
||||
* :c:data:`energy_x_sr_pbe`
|
||||
* :c:data:`mos_in_r_array`
|
||||
* :c:data:`one_e_dm_alpha_at_r`
|
||||
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
||||
|
||||
|
||||
.. c:var:: m_knowles
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/grid_becke.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer :: m_knowles
|
||||
|
||||
|
||||
value of the "m" parameter in the equation (7) of the paper of Knowles (JCP, 104, 1996)
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r`
|
||||
* :c:data:`grid_points_per_atom`
|
||||
|
||||
|
||||
.. c:var:: n_points_final_grid
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/grid_becke_vector.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer :: n_points_final_grid
|
||||
|
||||
|
||||
Number of points which are non zero
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_points_radial_grid`
|
||||
* :c:data:`nucl_num`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_grad_in_r_array`
|
||||
* :c:data:`aos_grad_in_r_array_transp`
|
||||
* :c:data:`aos_grad_in_r_array_transp_xyz`
|
||||
* :c:data:`aos_in_r_array`
|
||||
* :c:data:`aos_lapl_in_r_array`
|
||||
* :c:data:`aos_sr_vc_alpha_lda_w`
|
||||
* :c:data:`aos_sr_vc_alpha_pbe_w`
|
||||
* :c:data:`aos_sr_vxc_alpha_lda_w`
|
||||
* :c:data:`aos_sr_vxc_alpha_pbe_w`
|
||||
* :c:data:`aos_vc_alpha_lda_w`
|
||||
* :c:data:`aos_vc_alpha_pbe_w`
|
||||
* :c:data:`aos_vxc_alpha_lda_w`
|
||||
* :c:data:`aos_vxc_alpha_pbe_w`
|
||||
* :c:data:`energy_c_lda`
|
||||
* :c:data:`energy_c_pbe`
|
||||
* :c:data:`energy_c_sr_lda`
|
||||
* :c:data:`energy_sr_x_lda`
|
||||
* :c:data:`energy_sr_x_pbe`
|
||||
* :c:data:`energy_x_lda`
|
||||
* :c:data:`energy_x_pbe`
|
||||
* :c:data:`energy_x_sr_lda`
|
||||
* :c:data:`energy_x_sr_pbe`
|
||||
* :c:data:`final_grid_points`
|
||||
* :c:data:`mos_grad_in_r_array`
|
||||
* :c:data:`mos_in_r_array`
|
||||
* :c:data:`mos_lapl_in_r_array`
|
||||
* :c:data:`one_e_dm_alpha_at_r`
|
||||
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
||||
* :c:data:`pot_grad_x_alpha_ao_pbe`
|
||||
* :c:data:`pot_grad_xc_alpha_ao_pbe`
|
||||
* :c:data:`pot_scal_x_alpha_ao_pbe`
|
||||
* :c:data:`pot_scal_xc_alpha_ao_pbe`
|
||||
* :c:data:`pot_sr_grad_x_alpha_ao_pbe`
|
||||
* :c:data:`pot_sr_grad_xc_alpha_ao_pbe`
|
||||
* :c:data:`pot_sr_scal_x_alpha_ao_pbe`
|
||||
* :c:data:`pot_sr_scal_xc_alpha_ao_pbe`
|
||||
* :c:data:`potential_c_alpha_ao_lda`
|
||||
* :c:data:`potential_c_alpha_ao_sr_lda`
|
||||
* :c:data:`potential_x_alpha_ao_lda`
|
||||
* :c:data:`potential_x_alpha_ao_sr_lda`
|
||||
* :c:data:`potential_xc_alpha_ao_lda`
|
||||
* :c:data:`potential_xc_alpha_ao_sr_lda`
|
||||
|
||||
|
||||
.. c:var:: n_points_grid_per_atom
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/grid_becke.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer :: n_points_grid_per_atom
|
||||
|
||||
|
||||
Number of grid points per atom
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_points_radial_grid`
|
||||
|
||||
|
||||
|
||||
.. c:var:: n_points_integration_angular
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/grid_becke.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer :: n_points_radial_grid
|
||||
integer :: n_points_integration_angular
|
||||
|
||||
|
||||
n_points_radial_grid = number of radial grid points per atom
|
||||
|
||||
n_points_integration_angular = number of angular grid points per atom
|
||||
|
||||
These numbers are automatically set by setting the grid_type_sgn parameter
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`grid_type_sgn`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`angular_quadrature_points`
|
||||
* :c:data:`final_grid_points`
|
||||
* :c:data:`final_weight_at_r`
|
||||
* :c:data:`grid_points_per_atom`
|
||||
* :c:data:`grid_points_radial`
|
||||
* :c:data:`n_points_final_grid`
|
||||
* :c:data:`n_points_grid_per_atom`
|
||||
* :c:data:`one_e_dm_alpha_in_r`
|
||||
* :c:data:`weight_at_r`
|
||||
|
||||
|
||||
.. c:var:: n_points_radial_grid
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/grid_becke.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer :: n_points_radial_grid
|
||||
integer :: n_points_integration_angular
|
||||
|
||||
|
||||
n_points_radial_grid = number of radial grid points per atom
|
||||
|
||||
n_points_integration_angular = number of angular grid points per atom
|
||||
|
||||
These numbers are automatically set by setting the grid_type_sgn parameter
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`grid_type_sgn`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`angular_quadrature_points`
|
||||
* :c:data:`final_grid_points`
|
||||
* :c:data:`final_weight_at_r`
|
||||
* :c:data:`grid_points_per_atom`
|
||||
* :c:data:`grid_points_radial`
|
||||
* :c:data:`n_points_final_grid`
|
||||
* :c:data:`n_points_grid_per_atom`
|
||||
* :c:data:`one_e_dm_alpha_in_r`
|
||||
* :c:data:`weight_at_r`
|
||||
|
||||
|
||||
.. c:var:: weight_at_r
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/grid_becke.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: weight_at_r (n_points_integration_angular,n_points_radial_grid,nucl_num)
|
||||
|
||||
|
||||
Weight function at grid points : w_n(r) according to the equation (22)
|
||||
of Becke original paper (JCP, 88, 1988)
|
||||
|
||||
The "n" discrete variable represents the nucleis which in this array is
|
||||
represented by the last dimension and the points are labelled by the
|
||||
other dimensions.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`grid_points_per_atom`
|
||||
* :c:data:`n_points_radial_grid`
|
||||
* :c:data:`nucl_coord_transp`
|
||||
* :c:data:`nucl_dist_inv`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`slater_bragg_type_inter_distance_ua`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r`
|
||||
|
||||
|
||||
.. c:var:: weights_angular_points
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/grid_becke.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: angular_quadrature_points (n_points_integration_angular,3)
|
||||
double precision, allocatable :: weights_angular_points (n_points_integration_angular)
|
||||
|
||||
|
||||
weights and grid points for the integration on the angular variables on
|
||||
the unit sphere centered on (0,0,0)
|
||||
According to the LEBEDEV scheme
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_points_radial_grid`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r`
|
||||
* :c:data:`grid_points_per_atom`
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
.. c:function:: cell_function_becke:
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/step_function_becke.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision function cell_function_becke(r,atom_number)
|
||||
|
||||
|
||||
atom_number :: atom on which the cell function of Becke (1988, JCP,88(4))
|
||||
r(1:3) :: x,y,z coordinantes of the current point
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`nucl_dist_inv`
|
||||
* :c:data:`slater_bragg_type_inter_distance_ua`
|
||||
* :c:data:`nucl_coord_transp`
|
||||
* :c:data:`nucl_num`
|
||||
|
||||
|
||||
.. c:function:: derivative_knowles_function:
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/integration_radial.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision function derivative_knowles_function(alpha,m,x)
|
||||
|
||||
|
||||
Derivative of the function proposed by Knowles (JCP, 104, 1996) for distributing the radial points
|
||||
|
||||
|
||||
.. c:function:: example_becke_numerical_grid:
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/example.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine example_becke_numerical_grid
|
||||
|
||||
|
||||
subroutine that illustrates the main features available in becke_numerical_grid
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_points_final_grid`
|
||||
* :c:data:`final_weight_at_r`
|
||||
* :c:data:`n_points_radial_grid`
|
||||
* :c:data:`grid_points_per_atom`
|
||||
* :c:data:`final_grid_points`
|
||||
* :c:data:`nucl_coord`
|
||||
* :c:data:`nucl_num`
|
||||
|
||||
|
||||
.. c:function:: f_function_becke:
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/step_function_becke.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision function f_function_becke(x)
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: knowles_function:
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/integration_radial.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision function knowles_function(alpha,m,x)
|
||||
|
||||
|
||||
Function proposed by Knowles (JCP, 104, 1996) for distributing the radial points :
|
||||
the Log "m" function ( equation (7) in the paper )
|
||||
|
||||
|
||||
.. c:function:: step_function_becke:
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/step_function_becke.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision function step_function_becke(x)
|
||||
|
||||
|
||||
Step function of the Becke paper (1988, JCP,88(4))
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
|
|
@ -0,0 +1,280 @@
|
|||
.. _module_cis:
|
||||
|
||||
.. program:: cis
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
===
|
||||
cis
|
||||
===
|
||||
|
||||
This module contains a |CIS| program.
|
||||
|
||||
The user point of view
|
||||
----------------------
|
||||
|
||||
The :ref:`cis` program performs the CI to obtain the ROHF reference + all
|
||||
single excitations on top of it. This program can be very useful to:
|
||||
|
||||
* **Ground state calculations**: generate a guess for the ground state wave
|
||||
function if one is not sure that the :ref:`scf` program gave the lowest |SCF|
|
||||
solution. In combination with :ref:`save_natorb` it can produce new |MOs| in
|
||||
order to reperform an :ref:`scf` optimization.
|
||||
|
||||
* **Excited states calculations**: generate guesses for all the
|
||||
:option:`determinants n_states` wave functions, that will be used by the
|
||||
:ref:`fci` program.
|
||||
|
||||
|
||||
The main keywords/options to be used are:
|
||||
|
||||
* :option:`determinants n_states`: number of states to consider for the |CIS| calculation
|
||||
|
||||
* :option:`determinants s2_eig`: force all states to have the desired value of |S^2|
|
||||
|
||||
* :option:`determinants expected_s2`: desired value of |S^2|
|
||||
|
||||
|
||||
|
||||
|
||||
The programmer's point of view
|
||||
------------------------------
|
||||
|
||||
This module was built by setting the following rules:
|
||||
|
||||
* The only generator determinant is the Hartree-Fock (single-reference method)
|
||||
* All generated singly excited determinants are included in the wave function (no perturbative
|
||||
selection)
|
||||
|
||||
These rules are set in the ``H_apply.irp.f`` file.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
.. option:: energy
|
||||
|
||||
Variational |CIS| energy
|
||||
|
||||
|
||||
|
||||
Programs
|
||||
--------
|
||||
|
||||
* :ref:`cis`
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
.. c:function:: h_apply_cis:
|
||||
|
||||
|
||||
File : :file:`h_apply.irp.f_shell_8`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine H_apply_cis()
|
||||
|
||||
|
||||
Calls H_apply on the |HF| determinant and selects all connected single and double
|
||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`psi_coef`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`generators_bitmask`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`h_apply_buffer_allocated`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`s2_eig`
|
||||
* :c:data:`n_det_generators`
|
||||
* :c:data:`i_bitmask_gen`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`psi_det`
|
||||
* :c:data:`psi_det_generators`
|
||||
* :c:data:`psi_det_generators`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`build_fock_tmp`
|
||||
* :c:func:`copy_h_apply_buffer_to_wf`
|
||||
* :c:func:`dsort`
|
||||
* :c:func:`h_apply_cis_diexc`
|
||||
* :c:func:`h_apply_cis_monoexc`
|
||||
* :c:func:`make_s2_eigenfunction`
|
||||
* :c:func:`wall_time`
|
||||
|
||||
Touches:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`psi_occ_pattern`
|
||||
* :c:data:`c0_weight`
|
||||
* :c:data:`psi_coef`
|
||||
* :c:data:`psi_det_sorted_bit`
|
||||
* :c:data:`psi_det`
|
||||
* :c:data:`psi_det_size`
|
||||
* :c:data:`psi_det_sorted_bit`
|
||||
* :c:data:`psi_occ_pattern`
|
||||
|
||||
|
||||
.. c:function:: h_apply_cis_diexc:
|
||||
|
||||
|
||||
File : :file:`h_apply.irp.f_shell_8`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine H_apply_cis_diexc(key_in, key_prev, hole_1,particl_1, hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in )
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`h_apply_cis`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`h_apply_cis_diexcp`
|
||||
|
||||
|
||||
.. c:function:: h_apply_cis_diexcorg:
|
||||
|
||||
|
||||
File : :file:`h_apply.irp.f_shell_8`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine H_apply_cis_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in )
|
||||
|
||||
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`elec_alpha_num`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`h_apply_cis_diexcp`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`bitstring_to_list_ab`
|
||||
* :c:func:`fill_h_apply_buffer_no_selection`
|
||||
|
||||
|
||||
.. c:function:: h_apply_cis_diexcp:
|
||||
|
||||
|
||||
File : :file:`h_apply.irp.f_shell_8`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine H_apply_cis_diexcP(key_in, fs1, fh1, particl_1, fs2, fh2, particl_2, fock_diag_tmp, i_generator, iproc_in )
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`h_apply_cis_diexc`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`h_apply_cis_diexcorg`
|
||||
|
||||
|
||||
.. c:function:: h_apply_cis_monoexc:
|
||||
|
||||
|
||||
File : :file:`h_apply.irp.f_shell_8`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine H_apply_cis_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generator,iproc_in )
|
||||
|
||||
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`elec_alpha_num`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`h_apply_cis`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`bitstring_to_list_ab`
|
||||
* :c:func:`fill_h_apply_buffer_no_selection`
|
||||
|
||||
|
|
@ -0,0 +1,273 @@
|
|||
.. _module_cisd:
|
||||
|
||||
.. program:: cisd
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
====
|
||||
cisd
|
||||
====
|
||||
|
||||
This module contains a CI of single and double excitations.
|
||||
|
||||
The user point of view
|
||||
----------------------
|
||||
|
||||
The :command:`cisd` program performs the CI of the ROHF-like + all single and double excitations on top of it.
|
||||
This program can be very useful to :
|
||||
|
||||
* **Ground state calculations**: generate a guess for the ground state wave function if one is not sure that the :c:func:`scf` program gave the lowest SCF solution. In combination with :c:func:`save_natorb` it can produce new |MOs| in order to reperform an :c:func:`scf` optimization.
|
||||
|
||||
* **Excited states calculations**: generate guess for all the :option:`determinants n_states` wave functions, that will be used by the :c:func:`fci` program.
|
||||
|
||||
|
||||
The main keywords/options to be used are:
|
||||
|
||||
* :option:`determinants n_states` : number of states to consider for the |cisd| calculation
|
||||
|
||||
* :option:`determinants s2_eig` : force all states to have the desired value of :math:`S^2`
|
||||
|
||||
* :option:`determinants expected_s2` : desired value of :math:`S^2`
|
||||
|
||||
The programmer point of view
|
||||
----------------------------
|
||||
|
||||
This module have been built by setting the following rules:
|
||||
|
||||
|
||||
* The only generator determinant is the Hartree-Fock (single-reference method)
|
||||
* All generated determinants are included in the wave function (no perturbative
|
||||
selection)
|
||||
|
||||
These rules are set in the ``H_apply.irp.f`` file.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
.. option:: energy
|
||||
|
||||
Variational |CISD| energy
|
||||
|
||||
|
||||
|
||||
Programs
|
||||
--------
|
||||
|
||||
* :ref:`cisd`
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
.. c:function:: h_apply_cisd:
|
||||
|
||||
|
||||
File : :file:`h_apply.irp.f_shell_8`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine H_apply_cisd()
|
||||
|
||||
|
||||
Calls H_apply on the |HF| determinant and selects all connected single and double
|
||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`psi_coef`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`generators_bitmask`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`h_apply_buffer_allocated`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`s2_eig`
|
||||
* :c:data:`n_det_generators`
|
||||
* :c:data:`i_bitmask_gen`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`psi_det`
|
||||
* :c:data:`psi_det_generators`
|
||||
* :c:data:`psi_det_generators`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`build_fock_tmp`
|
||||
* :c:func:`copy_h_apply_buffer_to_wf`
|
||||
* :c:func:`dsort`
|
||||
* :c:func:`h_apply_cisd_diexc`
|
||||
* :c:func:`h_apply_cisd_monoexc`
|
||||
* :c:func:`make_s2_eigenfunction`
|
||||
* :c:func:`wall_time`
|
||||
|
||||
Touches:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`psi_occ_pattern`
|
||||
* :c:data:`c0_weight`
|
||||
* :c:data:`psi_coef`
|
||||
* :c:data:`psi_det_sorted_bit`
|
||||
* :c:data:`psi_det`
|
||||
* :c:data:`psi_det_size`
|
||||
* :c:data:`psi_det_sorted_bit`
|
||||
* :c:data:`psi_occ_pattern`
|
||||
|
||||
|
||||
.. c:function:: h_apply_cisd_diexc:
|
||||
|
||||
|
||||
File : :file:`h_apply.irp.f_shell_8`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine H_apply_cisd_diexc(key_in, key_prev, hole_1,particl_1, hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in )
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`h_apply_cisd`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`h_apply_cisd_diexcp`
|
||||
|
||||
|
||||
.. c:function:: h_apply_cisd_diexcorg:
|
||||
|
||||
|
||||
File : :file:`h_apply.irp.f_shell_8`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine H_apply_cisd_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in )
|
||||
|
||||
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`elec_alpha_num`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`h_apply_cisd_diexcp`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`bitstring_to_list_ab`
|
||||
* :c:func:`fill_h_apply_buffer_no_selection`
|
||||
|
||||
|
||||
.. c:function:: h_apply_cisd_diexcp:
|
||||
|
||||
|
||||
File : :file:`h_apply.irp.f_shell_8`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine H_apply_cisd_diexcP(key_in, fs1, fh1, particl_1, fs2, fh2, particl_2, fock_diag_tmp, i_generator, iproc_in )
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`h_apply_cisd_diexc`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`h_apply_cisd_diexcorg`
|
||||
|
||||
|
||||
.. c:function:: h_apply_cisd_monoexc:
|
||||
|
||||
|
||||
File : :file:`h_apply.irp.f_shell_8`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine H_apply_cisd_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generator,iproc_in )
|
||||
|
||||
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`elec_alpha_num`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`h_apply_cisd`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`bitstring_to_list_ab`
|
||||
* :c:func:`fill_h_apply_buffer_no_selection`
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
|
|
@ -0,0 +1,13 @@
|
|||
.. _module_davidson_dressed:
|
||||
|
||||
.. program:: davidson_dressed
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
================
|
||||
davidson_dressed
|
||||
================
|
||||
|
||||
Davidson with single-column dressing.
|
||||
|
||||
|
||||
|
|
@ -0,0 +1,75 @@
|
|||
.. _module_davidson_undressed:
|
||||
|
||||
.. program:: davidson_undressed
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
==================
|
||||
davidson_undressed
|
||||
==================
|
||||
|
||||
Module for main files Davidson's algorithm with no dressing.
|
||||
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
.. c:var:: dressing_column_h
|
||||
|
||||
|
||||
File : :file:`davidson_undressed/null_dressing_vector.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: dressing_column_h (N_det,N_states)
|
||||
double precision, allocatable :: dressing_column_s (N_det,N_states)
|
||||
|
||||
|
||||
Null dressing vectors
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`n_states`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ci_electronic_energy`
|
||||
|
||||
|
||||
.. c:var:: dressing_column_s
|
||||
|
||||
|
||||
File : :file:`davidson_undressed/null_dressing_vector.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: dressing_column_h (N_det,N_states)
|
||||
double precision, allocatable :: dressing_column_s (N_det,N_states)
|
||||
|
||||
|
||||
Null dressing vectors
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`n_states`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ci_electronic_energy`
|
||||
|
||||
|
|
@ -0,0 +1,324 @@
|
|||
.. _module_density_for_dft:
|
||||
|
||||
.. program:: density_for_dft
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
===============
|
||||
density_for_dft
|
||||
===============
|
||||
|
||||
|
||||
This module defines the *provider* of the density used for the |DFT| related
|
||||
calculations. This definition is done through the keyword
|
||||
:option:`density_for_dft density_for_dft`. The density can be:
|
||||
|
||||
* `WFT`: the density is computed with a potentially multi determinant wave
|
||||
function (see variables `psi_det` and `psi_det`)# input_density: the density
|
||||
is set to a density previously stored in the |EZFIO| directory (see
|
||||
``aux_quantities``)
|
||||
* `damping_rs_dft`: the density is damped between the input_density and the WFT
|
||||
density, with a damping factor of :option:`density_for_dft damping_for_rs_dft`
|
||||
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
.. option:: density_for_dft
|
||||
|
||||
Type of density used for DFT calculation. If set to WFT , it uses the density of the wave function stored in (psi_det,psi_coef). If set to input_density it uses the one-body dm stored in aux_quantities/ . If set to damping_rs_dft it uses the damped density between WFT and input_density. In the ks_scf and rs_ks_scf programs, it is set to WFT.
|
||||
|
||||
Default: WFT
|
||||
|
||||
.. option:: damping_for_rs_dft
|
||||
|
||||
damping factor for the density used in RSFT.
|
||||
|
||||
Default: 0.5
|
||||
|
||||
.. option:: no_core_density
|
||||
|
||||
if [no_core_dm] then all elements of the density matrix involving at least one orbital set as core are set to zero
|
||||
|
||||
Default: full_density
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
.. c:var:: one_body_dm_mo_alpha_one_det
|
||||
|
||||
|
||||
File : :file:`density_for_dft/density_for_dft.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: one_body_dm_mo_alpha_one_det (mo_num,mo_num,N_states)
|
||||
double precision, allocatable :: one_body_dm_mo_beta_one_det (mo_num,mo_num,N_states)
|
||||
|
||||
|
||||
One body density matrix on the |MO| basis for a single determinant
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`elec_alpha_num`
|
||||
* :c:data:`elec_beta_num`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_states`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`one_e_dm_mo_alpha_for_dft`
|
||||
* :c:data:`one_e_dm_mo_beta_for_dft`
|
||||
|
||||
|
||||
.. c:var:: one_body_dm_mo_beta_one_det
|
||||
|
||||
|
||||
File : :file:`density_for_dft/density_for_dft.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: one_body_dm_mo_alpha_one_det (mo_num,mo_num,N_states)
|
||||
double precision, allocatable :: one_body_dm_mo_beta_one_det (mo_num,mo_num,N_states)
|
||||
|
||||
|
||||
One body density matrix on the |MO| basis for a single determinant
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`elec_alpha_num`
|
||||
* :c:data:`elec_beta_num`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_states`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`one_e_dm_mo_alpha_for_dft`
|
||||
* :c:data:`one_e_dm_mo_beta_for_dft`
|
||||
|
||||
|
||||
.. c:var:: one_e_dm_alpha_ao_for_dft
|
||||
|
||||
|
||||
File : :file:`density_for_dft/density_for_dft.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: one_e_dm_alpha_ao_for_dft (ao_num,ao_num,N_states)
|
||||
double precision, allocatable :: one_e_dm_beta_ao_for_dft (ao_num,ao_num,N_states)
|
||||
|
||||
|
||||
one body density matrix on the AO basis based on one_e_dm_mo_alpha_for_dft
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`one_e_dm_mo_alpha_for_dft`
|
||||
* :c:data:`one_e_dm_mo_beta_for_dft`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`one_e_dm_alpha_at_r`
|
||||
* :c:data:`one_e_dm_alpha_in_r`
|
||||
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
||||
|
||||
|
||||
.. c:var:: one_e_dm_average_mo_for_dft
|
||||
|
||||
|
||||
File : :file:`density_for_dft/density_for_dft.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: one_e_dm_average_mo_for_dft (mo_num,mo_num)
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`one_e_dm_mo_for_dft`
|
||||
* :c:data:`state_average_weight`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`short_range_hartree_operator`
|
||||
|
||||
|
||||
.. c:var:: one_e_dm_beta_ao_for_dft
|
||||
|
||||
|
||||
File : :file:`density_for_dft/density_for_dft.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: one_e_dm_alpha_ao_for_dft (ao_num,ao_num,N_states)
|
||||
double precision, allocatable :: one_e_dm_beta_ao_for_dft (ao_num,ao_num,N_states)
|
||||
|
||||
|
||||
one body density matrix on the AO basis based on one_e_dm_mo_alpha_for_dft
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`one_e_dm_mo_alpha_for_dft`
|
||||
* :c:data:`one_e_dm_mo_beta_for_dft`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`one_e_dm_alpha_at_r`
|
||||
* :c:data:`one_e_dm_alpha_in_r`
|
||||
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
||||
|
||||
|
||||
.. c:var:: one_e_dm_mo_alpha_for_dft
|
||||
|
||||
|
||||
File : :file:`density_for_dft/density_for_dft.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: one_e_dm_mo_alpha_for_dft (mo_num,mo_num,N_states)
|
||||
|
||||
|
||||
density matrix for alpha electrons in the MO basis used for all DFT calculations based on the density
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`damping_for_rs_dft`
|
||||
* :c:data:`data_one_e_dm_alpha_mo`
|
||||
* :c:data:`density_for_dft`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_core_orb`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`no_core_density`
|
||||
* :c:data:`one_body_dm_mo_alpha_one_det`
|
||||
* :c:data:`one_e_dm_mo_alpha`
|
||||
* :c:data:`one_e_dm_mo_alpha_average`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`one_e_dm_alpha_ao_for_dft`
|
||||
* :c:data:`one_e_dm_mo_for_dft`
|
||||
* :c:data:`psi_dft_energy_kinetic`
|
||||
* :c:data:`trace_v_xc`
|
||||
* :c:data:`trace_v_xc_new`
|
||||
|
||||
|
||||
.. c:var:: one_e_dm_mo_beta_for_dft
|
||||
|
||||
|
||||
File : :file:`density_for_dft/density_for_dft.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: one_e_dm_mo_beta_for_dft (mo_num,mo_num,N_states)
|
||||
|
||||
|
||||
density matrix for beta electrons in the MO basis used for all DFT calculations based on the density
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`damping_for_rs_dft`
|
||||
* :c:data:`data_one_e_dm_beta_mo`
|
||||
* :c:data:`density_for_dft`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_core_orb`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`no_core_density`
|
||||
* :c:data:`one_body_dm_mo_alpha_one_det`
|
||||
* :c:data:`one_e_dm_mo_alpha`
|
||||
* :c:data:`one_e_dm_mo_alpha_average`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`one_e_dm_alpha_ao_for_dft`
|
||||
* :c:data:`one_e_dm_mo_for_dft`
|
||||
* :c:data:`psi_dft_energy_kinetic`
|
||||
* :c:data:`trace_v_xc`
|
||||
* :c:data:`trace_v_xc_new`
|
||||
|
||||
|
||||
.. c:var:: one_e_dm_mo_for_dft
|
||||
|
||||
|
||||
File : :file:`density_for_dft/density_for_dft.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: one_e_dm_mo_for_dft (mo_num,mo_num,N_states)
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`one_e_dm_mo_alpha_for_dft`
|
||||
* :c:data:`one_e_dm_mo_beta_for_dft`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`one_e_dm_average_mo_for_dft`
|
||||
* :c:data:`short_range_hartree_operator`
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
|
|
@ -0,0 +1,116 @@
|
|||
.. _module_dft_keywords:
|
||||
|
||||
.. program:: dft_keywords
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
============
|
||||
dft_keywords
|
||||
============
|
||||
|
||||
This module contains the main keywords related to a DFT calculation or RS-DFT calculation.
|
||||
These keywords are related to the following programs of the |QP| core modules:
|
||||
|
||||
* :ref:`ks_scf` : Kohn-Sham |DFT|
|
||||
* :ref:`rs_ks_scf` : Range separated Hybrids |DFT|
|
||||
|
||||
|
||||
Modifying the exchange/correlation functionals
|
||||
----------------------------------------------
|
||||
To modify the exchange/correlation functionals, see the following keywords:
|
||||
|
||||
* :option:`dft_keywords exchange_functional`: type of exchange functionals
|
||||
* :option:`dft_keywords correlation_functional`: type of correlation functionals
|
||||
|
||||
Each of these keywords can have the following value:
|
||||
* "LDA" or "short_range_LDA" for, respectively the |LDA| and its short-range version
|
||||
* "PBE" or "short_range_PBE" for, respectively the |PBE| and its short-range version
|
||||
|
||||
|
||||
Modifying the amount of |HF| exchange
|
||||
-------------------------------------
|
||||
* :option:`dft_keywords HF_exchange` : only relevent for the :ref:`ks_scf` program
|
||||
|
||||
|
||||
Other related keywords not defined in :ref:`module_dft_keywords`
|
||||
----------------------------------------------------------------
|
||||
The keyword for the **range separation parameter** :math:`\mu` is the :option:`ao_two_e_erf_ints mu_erf` keyword.
|
||||
|
||||
The keyword for the **type of density used in RS-DFT** calculation with a **multi-configurational wave function** is the :option:`density_for_dft density_for_dft` keyword.
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
.. option:: exchange_functional
|
||||
|
||||
name of the exchange functional
|
||||
|
||||
Default: short_range_LDA
|
||||
|
||||
.. option:: correlation_functional
|
||||
|
||||
name of the correlation functional
|
||||
|
||||
Default: short_range_LDA
|
||||
|
||||
.. option:: HF_exchange
|
||||
|
||||
Percentage of HF exchange in the DFT model
|
||||
|
||||
Default: 0.
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
.. c:var:: dft_type
|
||||
|
||||
|
||||
File : :file:`dft_keywords/keywords.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
character*(32) :: dft_type
|
||||
|
||||
|
||||
defines the type of DFT applied: LDA, GGA etc ...
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`correlation_functional`
|
||||
* :c:data:`exchange_functional`
|
||||
|
||||
|
||||
|
||||
.. c:var:: same_xc_func
|
||||
|
||||
|
||||
File : :file:`dft_keywords/keywords.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
logical :: same_xc_func
|
||||
|
||||
|
||||
true if the exchange and correlation functionals are the same
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`correlation_functional`
|
||||
* :c:data:`exchange_functional`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_potential_alpha_xc`
|
||||
|
||||
|
|
@ -0,0 +1,640 @@
|
|||
.. _module_dft_one_e:
|
||||
|
||||
.. program:: dft_one_e
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
dft_one_e
|
||||
=========
|
||||
|
||||
This module defines the most important providers needed for the |DFT| and |RSDFT| calculations:
|
||||
|
||||
* :c:data:`energy_x` and :c:data:`energy_c` : the *exchange* and *correlation* energy functionals (see :file:`e_xc_general.irp.f`)
|
||||
|
||||
* :c:data:`potential_x_alpha_ao` and :c:data:`potential_x_beta_ao` : the exchange potential for alpha/beta electrons (see :file:`pot_general.irp.f`)
|
||||
|
||||
* :c:data:`potential_c_alpha_ao` and :c:data:`potential_c_beta_ao` : the correlation potential for alpha/beta electrons (see :file:`pot_general.irp.f`)
|
||||
|
||||
|
||||
These providers are then used in the :ref:`ks_scf` and :ref:`rs_ks_scf` programs, together within some |RSDFT| external
|
||||
plugins (see `<https://gitlab.com/eginer/qp_plugins_eginer>`_).
|
||||
|
||||
The flexibility of the functionals is handle by the two following keywords (see :ref:`module_dft_keywords`):
|
||||
|
||||
* :option:`dft_keywords exchange_functional` : defines which *exchange* functionals will be set
|
||||
|
||||
* :option:`dft_keywords correlation_functional` : defines which *correlation* functionals will be set
|
||||
|
||||
|
||||
In the core modules of the |QP|, two functionals are implemented:
|
||||
|
||||
* "LDA" or "short_range_LDA" for, respectively the |LDA| and its short-range version
|
||||
|
||||
* "PBE" or "short_range_PBE" for, respectively the |PBE| and its short-range version
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
.. c:var:: energy_c
|
||||
|
||||
|
||||
File : :file:`dft_one_e/e_xc_general.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: energy_c (N_states)
|
||||
|
||||
|
||||
correlation and exchange energies general providers.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`correlation_functional`
|
||||
* :c:data:`energy_c_lda`
|
||||
* :c:data:`energy_c_none`
|
||||
* :c:data:`energy_c_pbe`
|
||||
* :c:data:`energy_c_sr_lda`
|
||||
* :c:data:`energy_x_sr_pbe`
|
||||
* :c:data:`n_states`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`e_correlation_dft`
|
||||
|
||||
|
||||
.. c:var:: energy_x
|
||||
|
||||
|
||||
File : :file:`dft_one_e/e_xc_general.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: energy_x (N_states)
|
||||
|
||||
|
||||
correlation energies general providers.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`energy_x_lda`
|
||||
* :c:data:`energy_x_none`
|
||||
* :c:data:`energy_x_pbe`
|
||||
* :c:data:`energy_x_sr_lda`
|
||||
* :c:data:`energy_x_sr_pbe`
|
||||
* :c:data:`exchange_functional`
|
||||
* :c:data:`n_states`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`e_exchange_dft`
|
||||
|
||||
|
||||
.. c:var:: potential_c_alpha_ao
|
||||
|
||||
|
||||
File : :file:`dft_one_e/pot_general.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: potential_c_alpha_ao (ao_num,ao_num,N_states)
|
||||
double precision, allocatable :: potential_c_beta_ao (ao_num,ao_num,N_states)
|
||||
|
||||
|
||||
general providers for the alpha/beta correlation potentials on the AO basis
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`correlation_functional`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`potential_c_alpha_ao_lda`
|
||||
* :c:data:`potential_c_alpha_ao_none`
|
||||
* :c:data:`potential_c_alpha_ao_sr_lda`
|
||||
* :c:data:`potential_c_beta_ao_none`
|
||||
* :c:data:`potential_x_alpha_ao_pbe`
|
||||
* :c:data:`potential_x_alpha_ao_sr_pbe`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_potential_alpha_xc`
|
||||
* :c:data:`potential_c_alpha_mo`
|
||||
|
||||
|
||||
.. c:var:: potential_c_alpha_mo
|
||||
|
||||
|
||||
File : :file:`dft_one_e/pot_general.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: potential_c_alpha_mo (mo_num,mo_num,N_states)
|
||||
double precision, allocatable :: potential_c_beta_mo (mo_num,mo_num,N_states)
|
||||
|
||||
|
||||
general providers for the alpha/beta correlation potentials on the MO basis
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`potential_c_alpha_ao`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`effective_one_e_potential`
|
||||
* :c:data:`trace_v_xc`
|
||||
|
||||
|
||||
.. c:var:: potential_c_beta_ao
|
||||
|
||||
|
||||
File : :file:`dft_one_e/pot_general.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: potential_c_alpha_ao (ao_num,ao_num,N_states)
|
||||
double precision, allocatable :: potential_c_beta_ao (ao_num,ao_num,N_states)
|
||||
|
||||
|
||||
general providers for the alpha/beta correlation potentials on the AO basis
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`correlation_functional`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`potential_c_alpha_ao_lda`
|
||||
* :c:data:`potential_c_alpha_ao_none`
|
||||
* :c:data:`potential_c_alpha_ao_sr_lda`
|
||||
* :c:data:`potential_c_beta_ao_none`
|
||||
* :c:data:`potential_x_alpha_ao_pbe`
|
||||
* :c:data:`potential_x_alpha_ao_sr_pbe`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_potential_alpha_xc`
|
||||
* :c:data:`potential_c_alpha_mo`
|
||||
|
||||
|
||||
.. c:var:: potential_c_beta_mo
|
||||
|
||||
|
||||
File : :file:`dft_one_e/pot_general.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: potential_c_alpha_mo (mo_num,mo_num,N_states)
|
||||
double precision, allocatable :: potential_c_beta_mo (mo_num,mo_num,N_states)
|
||||
|
||||
|
||||
general providers for the alpha/beta correlation potentials on the MO basis
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`potential_c_alpha_ao`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`effective_one_e_potential`
|
||||
* :c:data:`trace_v_xc`
|
||||
|
||||
|
||||
.. c:var:: potential_x_alpha_ao
|
||||
|
||||
|
||||
File : :file:`dft_one_e/pot_general.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: potential_x_alpha_ao (ao_num,ao_num,N_states)
|
||||
double precision, allocatable :: potential_x_beta_ao (ao_num,ao_num,N_states)
|
||||
|
||||
|
||||
general providers for the alpha/beta exchange potentials on the AO basis
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`exchange_functional`
|
||||
* :c:data:`n_states`
|
||||
* :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_beta_ao_none`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_potential_alpha_xc`
|
||||
* :c:data:`potential_x_alpha_mo`
|
||||
|
||||
|
||||
.. c:var:: potential_x_alpha_mo
|
||||
|
||||
|
||||
File : :file:`dft_one_e/pot_general.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: potential_x_alpha_mo (mo_num,mo_num,N_states)
|
||||
double precision, allocatable :: potential_x_beta_mo (mo_num,mo_num,N_states)
|
||||
|
||||
|
||||
general providers for the alpha/beta exchange potentials on the MO basis
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`potential_x_alpha_ao`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`effective_one_e_potential`
|
||||
* :c:data:`trace_v_xc`
|
||||
|
||||
|
||||
.. c:var:: potential_x_beta_ao
|
||||
|
||||
|
||||
File : :file:`dft_one_e/pot_general.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: potential_x_alpha_ao (ao_num,ao_num,N_states)
|
||||
double precision, allocatable :: potential_x_beta_ao (ao_num,ao_num,N_states)
|
||||
|
||||
|
||||
general providers for the alpha/beta exchange potentials on the AO basis
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`exchange_functional`
|
||||
* :c:data:`n_states`
|
||||
* :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_beta_ao_none`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_potential_alpha_xc`
|
||||
* :c:data:`potential_x_alpha_mo`
|
||||
|
||||
|
||||
.. c:var:: potential_x_beta_mo
|
||||
|
||||
|
||||
File : :file:`dft_one_e/pot_general.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: potential_x_alpha_mo (mo_num,mo_num,N_states)
|
||||
double precision, allocatable :: potential_x_beta_mo (mo_num,mo_num,N_states)
|
||||
|
||||
|
||||
general providers for the alpha/beta exchange potentials on the MO basis
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`potential_x_alpha_ao`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`effective_one_e_potential`
|
||||
* :c:data:`trace_v_xc`
|
||||
|
||||
|
||||
.. c:var:: potential_xc_alpha_ao
|
||||
|
||||
|
||||
File : :file:`dft_one_e/pot_general.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: potential_xc_alpha_ao (ao_num,ao_num,N_states)
|
||||
double precision, allocatable :: potential_xc_beta_ao (ao_num,ao_num,N_states)
|
||||
|
||||
|
||||
general providers for the alpha/beta exchange/correlation potentials on the AO basis
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`exchange_functional`
|
||||
* :c:data:`n_states`
|
||||
* :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_beta_ao_none`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_potential_alpha_xc`
|
||||
* :c:data:`potential_xc_alpha_mo`
|
||||
|
||||
|
||||
.. c:var:: potential_xc_alpha_mo
|
||||
|
||||
|
||||
File : :file:`dft_one_e/pot_general.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: potential_xc_alpha_mo (mo_num,mo_num,N_states)
|
||||
double precision, allocatable :: potential_xc_beta_mo (mo_num,mo_num,N_states)
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`potential_xc_alpha_ao`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`trace_v_xc_new`
|
||||
|
||||
|
||||
.. c:var:: potential_xc_beta_ao
|
||||
|
||||
|
||||
File : :file:`dft_one_e/pot_general.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: potential_xc_alpha_ao (ao_num,ao_num,N_states)
|
||||
double precision, allocatable :: potential_xc_beta_ao (ao_num,ao_num,N_states)
|
||||
|
||||
|
||||
general providers for the alpha/beta exchange/correlation potentials on the AO basis
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`exchange_functional`
|
||||
* :c:data:`n_states`
|
||||
* :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_beta_ao_none`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_potential_alpha_xc`
|
||||
* :c:data:`potential_xc_alpha_mo`
|
||||
|
||||
|
||||
.. c:var:: potential_xc_beta_mo
|
||||
|
||||
|
||||
File : :file:`dft_one_e/pot_general.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: potential_xc_alpha_mo (mo_num,mo_num,N_states)
|
||||
double precision, allocatable :: potential_xc_beta_mo (mo_num,mo_num,N_states)
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`potential_xc_alpha_ao`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`trace_v_xc_new`
|
||||
|
||||
|
||||
.. c:var:: trace_v_h
|
||||
|
||||
|
||||
File : :file:`dft_one_e/pot_general.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: trace_v_xc (N_states)
|
||||
double precision, allocatable :: trace_v_h (N_states)
|
||||
double precision, allocatable :: trace_v_hxc (N_states)
|
||||
|
||||
|
||||
Trace_v_xc = \sum_{i,j} (rho_{ij}_\alpha v^{xc}_{ij}^\alpha + rho_{ij}_\beta v^{xc}_{ij}^\beta)
|
||||
Trace_v_Hxc = \sum_{i,j} v^{H}_{ij} (rho_{ij}_\alpha + rho_{ij}_\beta)
|
||||
Trace_v_Hxc = \sum_{i,j} rho_{ij} v^{Hxc}_{ij}
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`one_e_dm_mo_alpha_for_dft`
|
||||
* :c:data:`one_e_dm_mo_beta_for_dft`
|
||||
* :c:data:`potential_c_alpha_mo`
|
||||
* :c:data:`potential_x_alpha_mo`
|
||||
* :c:data:`short_range_hartree_operator`
|
||||
|
||||
|
||||
|
||||
.. c:var:: trace_v_hxc
|
||||
|
||||
|
||||
File : :file:`dft_one_e/pot_general.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: trace_v_xc (N_states)
|
||||
double precision, allocatable :: trace_v_h (N_states)
|
||||
double precision, allocatable :: trace_v_hxc (N_states)
|
||||
|
||||
|
||||
Trace_v_xc = \sum_{i,j} (rho_{ij}_\alpha v^{xc}_{ij}^\alpha + rho_{ij}_\beta v^{xc}_{ij}^\beta)
|
||||
Trace_v_Hxc = \sum_{i,j} v^{H}_{ij} (rho_{ij}_\alpha + rho_{ij}_\beta)
|
||||
Trace_v_Hxc = \sum_{i,j} rho_{ij} v^{Hxc}_{ij}
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`one_e_dm_mo_alpha_for_dft`
|
||||
* :c:data:`one_e_dm_mo_beta_for_dft`
|
||||
* :c:data:`potential_c_alpha_mo`
|
||||
* :c:data:`potential_x_alpha_mo`
|
||||
* :c:data:`short_range_hartree_operator`
|
||||
|
||||
|
||||
|
||||
.. c:var:: trace_v_xc
|
||||
|
||||
|
||||
File : :file:`dft_one_e/pot_general.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: trace_v_xc (N_states)
|
||||
double precision, allocatable :: trace_v_h (N_states)
|
||||
double precision, allocatable :: trace_v_hxc (N_states)
|
||||
|
||||
|
||||
Trace_v_xc = \sum_{i,j} (rho_{ij}_\alpha v^{xc}_{ij}^\alpha + rho_{ij}_\beta v^{xc}_{ij}^\beta)
|
||||
Trace_v_Hxc = \sum_{i,j} v^{H}_{ij} (rho_{ij}_\alpha + rho_{ij}_\beta)
|
||||
Trace_v_Hxc = \sum_{i,j} rho_{ij} v^{Hxc}_{ij}
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`one_e_dm_mo_alpha_for_dft`
|
||||
* :c:data:`one_e_dm_mo_beta_for_dft`
|
||||
* :c:data:`potential_c_alpha_mo`
|
||||
* :c:data:`potential_x_alpha_mo`
|
||||
* :c:data:`short_range_hartree_operator`
|
||||
|
||||
|
||||
|
||||
.. c:var:: trace_v_xc_new
|
||||
|
||||
|
||||
File : :file:`dft_one_e/pot_general.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: trace_v_xc_new (N_states)
|
||||
|
||||
|
||||
Trace_v_xc = \sum_{i,j} (rho_{ij}_\alpha v^{xc}_{ij}^\alpha + rho_{ij}_\beta v^{xc}_{ij}^\beta)
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`one_e_dm_mo_alpha_for_dft`
|
||||
* :c:data:`one_e_dm_mo_beta_for_dft`
|
||||
* :c:data:`potential_xc_alpha_mo`
|
||||
|
||||
|
||||
|
|
@ -0,0 +1,907 @@
|
|||
.. _module_dft_utils_in_r:
|
||||
|
||||
.. program:: dft_utils_in_r
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
==============
|
||||
dft_utils_in_r
|
||||
==============
|
||||
|
||||
This module contains most of the fundamental quantities (AOs, MOs or density derivatives) evaluated in real-space representation that are needed for the various DFT modules.
|
||||
|
||||
As these quantities might be used and re-used, the values at each point of the grid are stored (see ``becke_numerical_grid`` for more information on the grid).
|
||||
|
||||
The main providers for this module are:
|
||||
|
||||
* `aos_in_r_array`: values of the |AO| basis on the grid point.
|
||||
* `mos_in_r_array`: values of the |MO| basis on the grid point.
|
||||
* `one_e_dm_and_grad_alpha_in_r`: values of the density and its gradienst on the grid points.
|
||||
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
.. c:var:: aos_grad_in_r_array
|
||||
|
||||
|
||||
File : :file:`dft_utils_in_r/ao_in_r.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: aos_grad_in_r_array (ao_num,n_points_final_grid,3)
|
||||
|
||||
|
||||
aos_grad_in_r_array(i,j,k) = value of the kth component of the gradient of ith ao on the jth grid point
|
||||
|
||||
k = 1 : x, k= 2, y, k 3, z
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_coef_normalized_ordered_transp_per_nucl`
|
||||
* :c:data:`ao_expo_ordered_transp_per_nucl`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_power_ordered_transp_per_nucl`
|
||||
* :c:data:`ao_prim_num`
|
||||
* :c:data:`final_grid_points`
|
||||
* :c:data:`n_points_final_grid`
|
||||
* :c:data:`nucl_aos_transposed`
|
||||
* :c:data:`nucl_coord`
|
||||
* :c:data:`nucl_n_aos`
|
||||
* :c:data:`nucl_num`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mos_grad_in_r_array`
|
||||
|
||||
|
||||
.. c:var:: aos_grad_in_r_array_transp
|
||||
|
||||
|
||||
File : :file:`dft_utils_in_r/ao_in_r.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: aos_grad_in_r_array_transp (n_points_final_grid,ao_num,3)
|
||||
|
||||
|
||||
aos_grad_in_r_array_transp(i,j,k) = value of the kth component of the gradient of jth ao on the ith grid point
|
||||
|
||||
k = 1 : x, k= 2, y, k 3, z
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_coef_normalized_ordered_transp_per_nucl`
|
||||
* :c:data:`ao_expo_ordered_transp_per_nucl`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_power_ordered_transp_per_nucl`
|
||||
* :c:data:`ao_prim_num`
|
||||
* :c:data:`final_grid_points`
|
||||
* :c:data:`n_points_final_grid`
|
||||
* :c:data:`nucl_aos_transposed`
|
||||
* :c:data:`nucl_coord`
|
||||
* :c:data:`nucl_n_aos`
|
||||
* :c:data:`nucl_num`
|
||||
|
||||
|
||||
|
||||
.. c:var:: aos_grad_in_r_array_transp_xyz
|
||||
|
||||
|
||||
File : :file:`dft_utils_in_r/ao_in_r.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: aos_grad_in_r_array_transp_xyz (3,ao_num,n_points_final_grid)
|
||||
|
||||
|
||||
aos_grad_in_r_array_transp_xyz(k,i,j) = value of the kth component of the gradient of jth ao on the ith grid point
|
||||
|
||||
k = 1 : x, k= 2, y, k 3, z
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_coef_normalized_ordered_transp_per_nucl`
|
||||
* :c:data:`ao_expo_ordered_transp_per_nucl`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_power_ordered_transp_per_nucl`
|
||||
* :c:data:`ao_prim_num`
|
||||
* :c:data:`final_grid_points`
|
||||
* :c:data:`n_points_final_grid`
|
||||
* :c:data:`nucl_aos_transposed`
|
||||
* :c:data:`nucl_coord`
|
||||
* :c:data:`nucl_n_aos`
|
||||
* :c:data:`nucl_num`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_sr_vc_alpha_pbe_w`
|
||||
* :c:data:`aos_sr_vxc_alpha_pbe_w`
|
||||
* :c:data:`aos_vc_alpha_pbe_w`
|
||||
* :c:data:`aos_vxc_alpha_pbe_w`
|
||||
|
||||
|
||||
.. c:var:: aos_in_r_array
|
||||
|
||||
|
||||
File : :file:`dft_utils_in_r/ao_in_r.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: aos_in_r_array (ao_num,n_points_final_grid)
|
||||
double precision, allocatable :: aos_in_r_array_transp (n_points_final_grid,ao_num)
|
||||
|
||||
|
||||
aos_in_r_array(i,j) = value of the ith ao on the jth grid point
|
||||
|
||||
aos_in_r_array_transp(i,j) = value of the jth ao on the ith grid point
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_coef_normalized_ordered_transp_per_nucl`
|
||||
* :c:data:`ao_expo_ordered_transp_per_nucl`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_power_ordered_transp_per_nucl`
|
||||
* :c:data:`ao_prim_num`
|
||||
* :c:data:`final_grid_points`
|
||||
* :c:data:`n_points_final_grid`
|
||||
* :c:data:`nucl_aos_transposed`
|
||||
* :c:data:`nucl_coord`
|
||||
* :c:data:`nucl_n_aos`
|
||||
* :c:data:`nucl_num`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_sr_vc_alpha_lda_w`
|
||||
* :c:data:`aos_sr_vc_alpha_pbe_w`
|
||||
* :c:data:`aos_sr_vxc_alpha_lda_w`
|
||||
* :c:data:`aos_sr_vxc_alpha_pbe_w`
|
||||
* :c:data:`aos_vc_alpha_lda_w`
|
||||
* :c:data:`aos_vc_alpha_pbe_w`
|
||||
* :c:data:`aos_vxc_alpha_lda_w`
|
||||
* :c:data:`aos_vxc_alpha_pbe_w`
|
||||
* :c:data:`pot_grad_x_alpha_ao_pbe`
|
||||
* :c:data:`pot_grad_xc_alpha_ao_pbe`
|
||||
* :c:data:`pot_scal_x_alpha_ao_pbe`
|
||||
* :c:data:`pot_scal_xc_alpha_ao_pbe`
|
||||
* :c:data:`pot_sr_grad_x_alpha_ao_pbe`
|
||||
* :c:data:`pot_sr_grad_xc_alpha_ao_pbe`
|
||||
* :c:data:`pot_sr_scal_x_alpha_ao_pbe`
|
||||
* :c:data:`pot_sr_scal_xc_alpha_ao_pbe`
|
||||
* :c:data:`potential_c_alpha_ao_lda`
|
||||
* :c:data:`potential_c_alpha_ao_sr_lda`
|
||||
* :c:data:`potential_x_alpha_ao_lda`
|
||||
* :c:data:`potential_x_alpha_ao_sr_lda`
|
||||
* :c:data:`potential_xc_alpha_ao_lda`
|
||||
* :c:data:`potential_xc_alpha_ao_sr_lda`
|
||||
|
||||
|
||||
.. c:var:: aos_in_r_array_transp
|
||||
|
||||
|
||||
File : :file:`dft_utils_in_r/ao_in_r.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: aos_in_r_array (ao_num,n_points_final_grid)
|
||||
double precision, allocatable :: aos_in_r_array_transp (n_points_final_grid,ao_num)
|
||||
|
||||
|
||||
aos_in_r_array(i,j) = value of the ith ao on the jth grid point
|
||||
|
||||
aos_in_r_array_transp(i,j) = value of the jth ao on the ith grid point
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_coef_normalized_ordered_transp_per_nucl`
|
||||
* :c:data:`ao_expo_ordered_transp_per_nucl`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_power_ordered_transp_per_nucl`
|
||||
* :c:data:`ao_prim_num`
|
||||
* :c:data:`final_grid_points`
|
||||
* :c:data:`n_points_final_grid`
|
||||
* :c:data:`nucl_aos_transposed`
|
||||
* :c:data:`nucl_coord`
|
||||
* :c:data:`nucl_n_aos`
|
||||
* :c:data:`nucl_num`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_sr_vc_alpha_lda_w`
|
||||
* :c:data:`aos_sr_vc_alpha_pbe_w`
|
||||
* :c:data:`aos_sr_vxc_alpha_lda_w`
|
||||
* :c:data:`aos_sr_vxc_alpha_pbe_w`
|
||||
* :c:data:`aos_vc_alpha_lda_w`
|
||||
* :c:data:`aos_vc_alpha_pbe_w`
|
||||
* :c:data:`aos_vxc_alpha_lda_w`
|
||||
* :c:data:`aos_vxc_alpha_pbe_w`
|
||||
* :c:data:`pot_grad_x_alpha_ao_pbe`
|
||||
* :c:data:`pot_grad_xc_alpha_ao_pbe`
|
||||
* :c:data:`pot_scal_x_alpha_ao_pbe`
|
||||
* :c:data:`pot_scal_xc_alpha_ao_pbe`
|
||||
* :c:data:`pot_sr_grad_x_alpha_ao_pbe`
|
||||
* :c:data:`pot_sr_grad_xc_alpha_ao_pbe`
|
||||
* :c:data:`pot_sr_scal_x_alpha_ao_pbe`
|
||||
* :c:data:`pot_sr_scal_xc_alpha_ao_pbe`
|
||||
* :c:data:`potential_c_alpha_ao_lda`
|
||||
* :c:data:`potential_c_alpha_ao_sr_lda`
|
||||
* :c:data:`potential_x_alpha_ao_lda`
|
||||
* :c:data:`potential_x_alpha_ao_sr_lda`
|
||||
* :c:data:`potential_xc_alpha_ao_lda`
|
||||
* :c:data:`potential_xc_alpha_ao_sr_lda`
|
||||
|
||||
|
||||
.. c:var:: aos_lapl_in_r_array
|
||||
|
||||
|
||||
File : :file:`dft_utils_in_r/ao_in_r.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: aos_lapl_in_r_array (ao_num,n_points_final_grid,3)
|
||||
double precision, allocatable :: aos_lapl_in_r_array_transp (n_points_final_grid,ao_num,3)
|
||||
|
||||
|
||||
aos_lapl_in_r_array(i,j,k) = value of the kth component of the laplacian of ith ao on the jth grid point
|
||||
|
||||
aos_lapl_in_r_array_transp(i,j,k) = value of the kth component of the laplacian of jth ao on the ith grid point
|
||||
|
||||
k = 1 : x, k= 2, y, k 3, z
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_coef_normalized_ordered_transp_per_nucl`
|
||||
* :c:data:`ao_expo_ordered_transp_per_nucl`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_power_ordered_transp_per_nucl`
|
||||
* :c:data:`ao_prim_num`
|
||||
* :c:data:`final_grid_points`
|
||||
* :c:data:`n_points_final_grid`
|
||||
* :c:data:`nucl_aos_transposed`
|
||||
* :c:data:`nucl_coord`
|
||||
* :c:data:`nucl_n_aos`
|
||||
* :c:data:`nucl_num`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mos_lapl_in_r_array`
|
||||
|
||||
|
||||
.. c:var:: aos_lapl_in_r_array_transp
|
||||
|
||||
|
||||
File : :file:`dft_utils_in_r/ao_in_r.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: aos_lapl_in_r_array (ao_num,n_points_final_grid,3)
|
||||
double precision, allocatable :: aos_lapl_in_r_array_transp (n_points_final_grid,ao_num,3)
|
||||
|
||||
|
||||
aos_lapl_in_r_array(i,j,k) = value of the kth component of the laplacian of ith ao on the jth grid point
|
||||
|
||||
aos_lapl_in_r_array_transp(i,j,k) = value of the kth component of the laplacian of jth ao on the ith grid point
|
||||
|
||||
k = 1 : x, k= 2, y, k 3, z
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_coef_normalized_ordered_transp_per_nucl`
|
||||
* :c:data:`ao_expo_ordered_transp_per_nucl`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_power_ordered_transp_per_nucl`
|
||||
* :c:data:`ao_prim_num`
|
||||
* :c:data:`final_grid_points`
|
||||
* :c:data:`n_points_final_grid`
|
||||
* :c:data:`nucl_aos_transposed`
|
||||
* :c:data:`nucl_coord`
|
||||
* :c:data:`nucl_n_aos`
|
||||
* :c:data:`nucl_num`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mos_lapl_in_r_array`
|
||||
|
||||
|
||||
.. c:var:: mos_grad_in_r_array
|
||||
|
||||
|
||||
File : :file:`dft_utils_in_r/mo_in_r.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: mos_grad_in_r_array (mo_num,n_points_final_grid,3)
|
||||
|
||||
|
||||
mos_grad_in_r_array(i,j,k) = value of the kth component of the gradient of ith mo on the jth grid point
|
||||
|
||||
mos_grad_in_r_array_transp(i,j,k) = value of the kth component of the gradient of jth mo on the ith grid point
|
||||
|
||||
k = 1 : x, k= 2, y, k 3, z
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`aos_grad_in_r_array`
|
||||
* :c:data:`mo_coef_transp`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_points_final_grid`
|
||||
|
||||
|
||||
|
||||
.. c:var:: mos_in_r_array
|
||||
|
||||
|
||||
File : :file:`dft_utils_in_r/mo_in_r.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: mos_in_r_array (mo_num,n_points_final_grid)
|
||||
double precision, allocatable :: mos_in_r_array_transp (n_points_final_grid,mo_num)
|
||||
|
||||
|
||||
mos_in_r_array(i,j) = value of the ith mo on the jth grid point
|
||||
|
||||
mos_in_r_array_transp(i,j) = value of the jth mo on the ith grid point
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`final_grid_points`
|
||||
* :c:data:`mo_coef_transp`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_points_final_grid`
|
||||
|
||||
|
||||
|
||||
.. c:var:: mos_in_r_array_transp
|
||||
|
||||
|
||||
File : :file:`dft_utils_in_r/mo_in_r.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: mos_in_r_array (mo_num,n_points_final_grid)
|
||||
double precision, allocatable :: mos_in_r_array_transp (n_points_final_grid,mo_num)
|
||||
|
||||
|
||||
mos_in_r_array(i,j) = value of the ith mo on the jth grid point
|
||||
|
||||
mos_in_r_array_transp(i,j) = value of the jth mo on the ith grid point
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`final_grid_points`
|
||||
* :c:data:`mo_coef_transp`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_points_final_grid`
|
||||
|
||||
|
||||
|
||||
.. c:var:: mos_lapl_in_r_array
|
||||
|
||||
|
||||
File : :file:`dft_utils_in_r/mo_in_r.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: mos_lapl_in_r_array (mo_num,n_points_final_grid,3)
|
||||
|
||||
|
||||
mos_lapl_in_r_array(i,j,k) = value of the kth component of the laplacian of ith mo on the jth grid point
|
||||
|
||||
mos_lapl_in_r_array_transp(i,j,k) = value of the kth component of the laplacian of jth mo on the ith grid point
|
||||
|
||||
k = 1 : x, k= 2, y, k 3, z
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`aos_lapl_in_r_array`
|
||||
* :c:data:`mo_coef_transp`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_points_final_grid`
|
||||
|
||||
|
||||
|
||||
.. c:var:: one_e_dm_alpha_at_r
|
||||
|
||||
|
||||
File : :file:`dft_utils_in_r/dm_in_r.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: one_e_dm_alpha_at_r (n_points_final_grid,N_states)
|
||||
double precision, allocatable :: one_e_dm_beta_at_r (n_points_final_grid,N_states)
|
||||
|
||||
|
||||
one_e_dm_alpha_at_r(i,istate) = n_alpha(r_i,istate)
|
||||
one_e_dm_beta_at_r(i,istate) = n_beta(r_i,istate)
|
||||
where r_i is the ith point of the grid and istate is the state number
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`final_grid_points`
|
||||
* :c:data:`n_points_final_grid`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`one_e_dm_alpha_ao_for_dft`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_sr_vc_alpha_lda_w`
|
||||
* :c:data:`aos_sr_vxc_alpha_lda_w`
|
||||
* :c:data:`aos_vc_alpha_lda_w`
|
||||
* :c:data:`aos_vxc_alpha_lda_w`
|
||||
* :c:data:`energy_c_lda`
|
||||
* :c:data:`energy_c_sr_lda`
|
||||
* :c:data:`energy_sr_x_lda`
|
||||
* :c:data:`energy_x_lda`
|
||||
* :c:data:`energy_x_sr_lda`
|
||||
|
||||
|
||||
.. c:var:: one_e_dm_alpha_in_r
|
||||
|
||||
|
||||
File : :file:`dft_utils_in_r/dm_in_r.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: one_e_dm_alpha_in_r (n_points_integration_angular,n_points_radial_grid,nucl_num,N_states)
|
||||
double precision, allocatable :: one_e_dm_beta_in_r (n_points_integration_angular,n_points_radial_grid,nucl_num,N_states)
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`grid_points_per_atom`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_points_radial_grid`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`one_e_dm_alpha_ao_for_dft`
|
||||
|
||||
|
||||
|
||||
.. c:var:: one_e_dm_and_grad_alpha_in_r
|
||||
|
||||
|
||||
File : :file:`dft_utils_in_r/dm_in_r.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: one_e_dm_and_grad_alpha_in_r (4,n_points_final_grid,N_states)
|
||||
double precision, allocatable :: one_e_dm_and_grad_beta_in_r (4,n_points_final_grid,N_states)
|
||||
double precision, allocatable :: one_e_grad_2_dm_alpha_at_r (n_points_final_grid,N_states)
|
||||
double precision, allocatable :: one_e_grad_2_dm_beta_at_r (n_points_final_grid,N_states)
|
||||
|
||||
|
||||
one_e_dm_and_grad_alpha_in_r(1,i,i_state) = d\dx n_alpha(r_i,istate)
|
||||
one_e_dm_and_grad_alpha_in_r(2,i,i_state) = d\dy n_alpha(r_i,istate)
|
||||
one_e_dm_and_grad_alpha_in_r(3,i,i_state) = d\dz n_alpha(r_i,istate)
|
||||
one_e_dm_and_grad_alpha_in_r(4,i,i_state) = n_alpha(r_i,istate)
|
||||
one_e_grad_2_dm_alpha_at_r(i,istate) = d\dx n_alpha(r_i,istate)^2 + d\dy n_alpha(r_i,istate)^2 + d\dz n_alpha(r_i,istate)^2
|
||||
where r_i is the ith point of the grid and istate is the state number
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`final_grid_points`
|
||||
* :c:data:`n_points_final_grid`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`one_e_dm_alpha_ao_for_dft`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_sr_vc_alpha_pbe_w`
|
||||
* :c:data:`aos_sr_vxc_alpha_pbe_w`
|
||||
* :c:data:`aos_vc_alpha_pbe_w`
|
||||
* :c:data:`aos_vxc_alpha_pbe_w`
|
||||
* :c:data:`energy_c_pbe`
|
||||
* :c:data:`energy_sr_x_pbe`
|
||||
* :c:data:`energy_x_pbe`
|
||||
* :c:data:`energy_x_sr_pbe`
|
||||
|
||||
|
||||
.. c:var:: one_e_dm_and_grad_beta_in_r
|
||||
|
||||
|
||||
File : :file:`dft_utils_in_r/dm_in_r.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: one_e_dm_and_grad_alpha_in_r (4,n_points_final_grid,N_states)
|
||||
double precision, allocatable :: one_e_dm_and_grad_beta_in_r (4,n_points_final_grid,N_states)
|
||||
double precision, allocatable :: one_e_grad_2_dm_alpha_at_r (n_points_final_grid,N_states)
|
||||
double precision, allocatable :: one_e_grad_2_dm_beta_at_r (n_points_final_grid,N_states)
|
||||
|
||||
|
||||
one_e_dm_and_grad_alpha_in_r(1,i,i_state) = d\dx n_alpha(r_i,istate)
|
||||
one_e_dm_and_grad_alpha_in_r(2,i,i_state) = d\dy n_alpha(r_i,istate)
|
||||
one_e_dm_and_grad_alpha_in_r(3,i,i_state) = d\dz n_alpha(r_i,istate)
|
||||
one_e_dm_and_grad_alpha_in_r(4,i,i_state) = n_alpha(r_i,istate)
|
||||
one_e_grad_2_dm_alpha_at_r(i,istate) = d\dx n_alpha(r_i,istate)^2 + d\dy n_alpha(r_i,istate)^2 + d\dz n_alpha(r_i,istate)^2
|
||||
where r_i is the ith point of the grid and istate is the state number
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`final_grid_points`
|
||||
* :c:data:`n_points_final_grid`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`one_e_dm_alpha_ao_for_dft`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_sr_vc_alpha_pbe_w`
|
||||
* :c:data:`aos_sr_vxc_alpha_pbe_w`
|
||||
* :c:data:`aos_vc_alpha_pbe_w`
|
||||
* :c:data:`aos_vxc_alpha_pbe_w`
|
||||
* :c:data:`energy_c_pbe`
|
||||
* :c:data:`energy_sr_x_pbe`
|
||||
* :c:data:`energy_x_pbe`
|
||||
* :c:data:`energy_x_sr_pbe`
|
||||
|
||||
|
||||
.. c:var:: one_e_dm_beta_at_r
|
||||
|
||||
|
||||
File : :file:`dft_utils_in_r/dm_in_r.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: one_e_dm_alpha_at_r (n_points_final_grid,N_states)
|
||||
double precision, allocatable :: one_e_dm_beta_at_r (n_points_final_grid,N_states)
|
||||
|
||||
|
||||
one_e_dm_alpha_at_r(i,istate) = n_alpha(r_i,istate)
|
||||
one_e_dm_beta_at_r(i,istate) = n_beta(r_i,istate)
|
||||
where r_i is the ith point of the grid and istate is the state number
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`final_grid_points`
|
||||
* :c:data:`n_points_final_grid`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`one_e_dm_alpha_ao_for_dft`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_sr_vc_alpha_lda_w`
|
||||
* :c:data:`aos_sr_vxc_alpha_lda_w`
|
||||
* :c:data:`aos_vc_alpha_lda_w`
|
||||
* :c:data:`aos_vxc_alpha_lda_w`
|
||||
* :c:data:`energy_c_lda`
|
||||
* :c:data:`energy_c_sr_lda`
|
||||
* :c:data:`energy_sr_x_lda`
|
||||
* :c:data:`energy_x_lda`
|
||||
* :c:data:`energy_x_sr_lda`
|
||||
|
||||
|
||||
.. c:var:: one_e_dm_beta_in_r
|
||||
|
||||
|
||||
File : :file:`dft_utils_in_r/dm_in_r.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: one_e_dm_alpha_in_r (n_points_integration_angular,n_points_radial_grid,nucl_num,N_states)
|
||||
double precision, allocatable :: one_e_dm_beta_in_r (n_points_integration_angular,n_points_radial_grid,nucl_num,N_states)
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`grid_points_per_atom`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_points_radial_grid`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`one_e_dm_alpha_ao_for_dft`
|
||||
|
||||
|
||||
|
||||
.. c:var:: one_e_grad_2_dm_alpha_at_r
|
||||
|
||||
|
||||
File : :file:`dft_utils_in_r/dm_in_r.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: one_e_dm_and_grad_alpha_in_r (4,n_points_final_grid,N_states)
|
||||
double precision, allocatable :: one_e_dm_and_grad_beta_in_r (4,n_points_final_grid,N_states)
|
||||
double precision, allocatable :: one_e_grad_2_dm_alpha_at_r (n_points_final_grid,N_states)
|
||||
double precision, allocatable :: one_e_grad_2_dm_beta_at_r (n_points_final_grid,N_states)
|
||||
|
||||
|
||||
one_e_dm_and_grad_alpha_in_r(1,i,i_state) = d\dx n_alpha(r_i,istate)
|
||||
one_e_dm_and_grad_alpha_in_r(2,i,i_state) = d\dy n_alpha(r_i,istate)
|
||||
one_e_dm_and_grad_alpha_in_r(3,i,i_state) = d\dz n_alpha(r_i,istate)
|
||||
one_e_dm_and_grad_alpha_in_r(4,i,i_state) = n_alpha(r_i,istate)
|
||||
one_e_grad_2_dm_alpha_at_r(i,istate) = d\dx n_alpha(r_i,istate)^2 + d\dy n_alpha(r_i,istate)^2 + d\dz n_alpha(r_i,istate)^2
|
||||
where r_i is the ith point of the grid and istate is the state number
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`final_grid_points`
|
||||
* :c:data:`n_points_final_grid`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`one_e_dm_alpha_ao_for_dft`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_sr_vc_alpha_pbe_w`
|
||||
* :c:data:`aos_sr_vxc_alpha_pbe_w`
|
||||
* :c:data:`aos_vc_alpha_pbe_w`
|
||||
* :c:data:`aos_vxc_alpha_pbe_w`
|
||||
* :c:data:`energy_c_pbe`
|
||||
* :c:data:`energy_sr_x_pbe`
|
||||
* :c:data:`energy_x_pbe`
|
||||
* :c:data:`energy_x_sr_pbe`
|
||||
|
||||
|
||||
.. c:var:: one_e_grad_2_dm_beta_at_r
|
||||
|
||||
|
||||
File : :file:`dft_utils_in_r/dm_in_r.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: one_e_dm_and_grad_alpha_in_r (4,n_points_final_grid,N_states)
|
||||
double precision, allocatable :: one_e_dm_and_grad_beta_in_r (4,n_points_final_grid,N_states)
|
||||
double precision, allocatable :: one_e_grad_2_dm_alpha_at_r (n_points_final_grid,N_states)
|
||||
double precision, allocatable :: one_e_grad_2_dm_beta_at_r (n_points_final_grid,N_states)
|
||||
|
||||
|
||||
one_e_dm_and_grad_alpha_in_r(1,i,i_state) = d\dx n_alpha(r_i,istate)
|
||||
one_e_dm_and_grad_alpha_in_r(2,i,i_state) = d\dy n_alpha(r_i,istate)
|
||||
one_e_dm_and_grad_alpha_in_r(3,i,i_state) = d\dz n_alpha(r_i,istate)
|
||||
one_e_dm_and_grad_alpha_in_r(4,i,i_state) = n_alpha(r_i,istate)
|
||||
one_e_grad_2_dm_alpha_at_r(i,istate) = d\dx n_alpha(r_i,istate)^2 + d\dy n_alpha(r_i,istate)^2 + d\dz n_alpha(r_i,istate)^2
|
||||
where r_i is the ith point of the grid and istate is the state number
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`final_grid_points`
|
||||
* :c:data:`n_points_final_grid`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`one_e_dm_alpha_ao_for_dft`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_sr_vc_alpha_pbe_w`
|
||||
* :c:data:`aos_sr_vxc_alpha_pbe_w`
|
||||
* :c:data:`aos_vc_alpha_pbe_w`
|
||||
* :c:data:`aos_vxc_alpha_pbe_w`
|
||||
* :c:data:`energy_c_pbe`
|
||||
* :c:data:`energy_sr_x_pbe`
|
||||
* :c:data:`energy_x_pbe`
|
||||
* :c:data:`energy_x_sr_pbe`
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
.. c:function:: density_and_grad_alpha_beta_and_all_aos_and_grad_aos_at_r:
|
||||
|
||||
|
||||
File : :file:`dft_utils_in_r/dm_in_r.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine density_and_grad_alpha_beta_and_all_aos_and_grad_aos_at_r(r,dm_a,dm_b, grad_dm_a, grad_dm_b, aos_array, grad_aos_array)
|
||||
|
||||
|
||||
input:
|
||||
|
||||
* r(1) ==> r(1) = x, r(2) = y, r(3) = z
|
||||
|
||||
output:
|
||||
|
||||
* dm_a = alpha density evaluated at r
|
||||
* dm_b = beta density evaluated at r
|
||||
* aos_array(i) = ao(i) evaluated at r
|
||||
* grad_dm_a(1) = X gradient of the alpha density evaluated in r
|
||||
* grad_dm_a(1) = X gradient of the beta density evaluated in r
|
||||
* grad_aos_array(1) = X gradient of the aos(i) evaluated at r
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`one_e_dm_alpha_ao_for_dft`
|
||||
* :c:data:`n_states`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`dsymv`
|
||||
* :c:func:`give_all_aos_and_grad_at_r`
|
||||
|
||||
|
||||
.. c:function:: dm_dft_alpha_beta_and_all_aos_at_r:
|
||||
|
||||
|
||||
File : :file:`dft_utils_in_r/dm_in_r.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine dm_dft_alpha_beta_and_all_aos_at_r(r,dm_a,dm_b,aos_array)
|
||||
|
||||
|
||||
input: r(1) ==> r(1) = x, r(2) = y, r(3) = z
|
||||
output : dm_a = alpha density evaluated at r
|
||||
output : dm_b = beta density evaluated at r
|
||||
output : aos_array(i) = ao(i) evaluated at r
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`one_e_dm_alpha_ao_for_dft`
|
||||
* :c:data:`n_states`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`dsymv`
|
||||
* :c:func:`give_all_aos_at_r`
|
||||
|
||||
|
||||
.. c:function:: dm_dft_alpha_beta_at_r:
|
||||
|
||||
|
||||
File : :file:`dft_utils_in_r/dm_in_r.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine dm_dft_alpha_beta_at_r(r,dm_a,dm_b)
|
||||
|
||||
|
||||
input: r(1) ==> r(1) = x, r(2) = y, r(3) = z
|
||||
output : dm_a = alpha density evaluated at r(3)
|
||||
output : dm_b = beta density evaluated at r(3)
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`one_e_dm_alpha_ao_for_dft`
|
||||
* :c:data:`n_states`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`one_e_dm_alpha_at_r`
|
||||
* :c:data:`one_e_dm_alpha_in_r`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`dgemv`
|
||||
* :c:func:`give_all_aos_at_r`
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
|
|
@ -0,0 +1,36 @@
|
|||
.. _module_dressing:
|
||||
|
||||
.. program:: dressing
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
=========
|
||||
dress_zmq
|
||||
=========
|
||||
|
||||
Module to facilitate the construction of modules using dressed
|
||||
Hamiltonians, parallelized with |ZeroMQ|.
|
||||
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
.. option:: thresh_dressed_ci
|
||||
|
||||
Threshold on the convergence of the dressed |CI| energy
|
||||
|
||||
Default: 1.e-5
|
||||
|
||||
.. option:: n_it_max_dressed_ci
|
||||
|
||||
Maximum number of dressed |CI| iterations
|
||||
|
||||
Default: 10
|
||||
|
||||
.. option:: dress_relative_error
|
||||
|
||||
Stop stochastic dressing when the relative error is smaller than :option:`perturbation PT2_relative_error`
|
||||
|
||||
Default: 0.001
|
||||
|
|
@ -0,0 +1,112 @@
|
|||
.. _module_electrons:
|
||||
|
||||
.. program:: electrons
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
=========
|
||||
electrons
|
||||
=========
|
||||
|
||||
Describes the electrons. For the moment, only the number of alpha
|
||||
and beta electrons are provided by this module.
|
||||
|
||||
|
||||
Assumptions
|
||||
===========
|
||||
|
||||
* `elec_num` >= 0
|
||||
* `elec_alpha_num` >= 0
|
||||
* `elec_beta_num` >= 0
|
||||
* `elec_alpha_num` >= `elec_beta_num`
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
.. option:: elec_alpha_num
|
||||
|
||||
Numbers of electrons alpha ("up")
|
||||
|
||||
|
||||
.. option:: elec_beta_num
|
||||
|
||||
Numbers of electrons beta ("down")
|
||||
|
||||
|
||||
.. option:: elec_num
|
||||
|
||||
Numbers total of electrons (alpha + beta)
|
||||
|
||||
Default: = electrons.elec_alpha_num + electrons.elec_beta_num
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
.. c:var:: elec_num
|
||||
|
||||
|
||||
File : :file:`electrons/electrons.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer :: elec_num
|
||||
integer, allocatable :: elec_num_tab (2)
|
||||
|
||||
|
||||
Numbers of alpha ("up") , beta ("down") and total electrons
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`elec_alpha_num`
|
||||
* :c:data:`elec_beta_num`
|
||||
* :c:data:`ezfio_filename`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`diagonal_h_matrix_on_psi_det`
|
||||
* :c:data:`psi_det_hii`
|
||||
* :c:data:`psi_selectors_diag_h_mat`
|
||||
|
||||
|
||||
.. c:var:: elec_num_tab
|
||||
|
||||
|
||||
File : :file:`electrons/electrons.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer :: elec_num
|
||||
integer, allocatable :: elec_num_tab (2)
|
||||
|
||||
|
||||
Numbers of alpha ("up") , beta ("down") and total electrons
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`elec_alpha_num`
|
||||
* :c:data:`elec_beta_num`
|
||||
* :c:data:`ezfio_filename`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`diagonal_h_matrix_on_psi_det`
|
||||
* :c:data:`psi_det_hii`
|
||||
* :c:data:`psi_selectors_diag_h_mat`
|
||||
|
||||
|
|
@ -0,0 +1,769 @@
|
|||
.. _module_ezfio_files:
|
||||
|
||||
.. program:: ezfio_files
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
===========
|
||||
ezfio_files
|
||||
===========
|
||||
|
||||
This modules essentially contains the name of the |EZFIO| directory in the
|
||||
:c:data:`ezfio_filename` variable. This is read as the first argument of the
|
||||
command-line, or as the :envvar:`QP_INPUT` environment variable.
|
||||
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
.. c:var:: ezfio_filename
|
||||
|
||||
|
||||
File : :file:`ezfio_files/ezfio.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
character*(128) :: ezfio_filename
|
||||
|
||||
|
||||
Name of EZFIO file. It is obtained from the QPACKAGE_INPUT environment
|
||||
variable if it is set, or as the 1st argument of the command line.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mpi_initialized`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_cartesian`
|
||||
* :c:data:`ao_coef`
|
||||
* :c:data:`ao_expo`
|
||||
* :c:data:`ao_integrals_threshold`
|
||||
* :c:data:`ao_md5`
|
||||
* :c:data:`ao_nucl`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_power`
|
||||
* :c:data:`ao_prim_num`
|
||||
* :c:data:`ao_two_e_integrals_erf_in_map`
|
||||
* :c:data:`ao_two_e_integrals_in_map`
|
||||
* :c:data:`cas_bitmask`
|
||||
* :c:data:`correlation_energy_ratio_max`
|
||||
* :c:data:`data_energy_proj`
|
||||
* :c:data:`data_energy_var`
|
||||
* :c:data:`data_one_e_dm_alpha_mo`
|
||||
* :c:data:`data_one_e_dm_beta_mo`
|
||||
* :c:data:`davidson_sze_max`
|
||||
* :c:data:`disk_access_nuclear_repulsion`
|
||||
* :c:data:`disk_based_davidson`
|
||||
* :c:data:`distributed_davidson`
|
||||
* :c:data:`do_direct_integrals`
|
||||
* :c:data:`do_pseudo`
|
||||
* :c:data:`do_pt2`
|
||||
* :c:data:`elec_alpha_num`
|
||||
* :c:data:`elec_beta_num`
|
||||
* :c:data:`elec_num`
|
||||
* :c:data:`energy_iterations`
|
||||
* :c:data:`ezfio_work_dir`
|
||||
* :c:data:`frozen_orb_scf`
|
||||
* :c:data:`generators_bitmask`
|
||||
* :c:data:`generators_bitmask_restart`
|
||||
* :c:data:`h0_type`
|
||||
* :c:data:`io_ao_integrals_e_n`
|
||||
* :c:data:`io_ao_integrals_kinetic`
|
||||
* :c:data:`io_ao_integrals_overlap`
|
||||
* :c:data:`io_ao_integrals_pseudo`
|
||||
* :c:data:`io_ao_one_e_integrals`
|
||||
* :c:data:`io_ao_two_e_integrals`
|
||||
* :c:data:`io_ao_two_e_integrals_erf`
|
||||
* :c:data:`io_mo_integrals_e_n`
|
||||
* :c:data:`io_mo_integrals_kinetic`
|
||||
* :c:data:`io_mo_integrals_pseudo`
|
||||
* :c:data:`io_mo_one_e_integrals`
|
||||
* :c:data:`io_mo_two_e_integrals`
|
||||
* :c:data:`io_mo_two_e_integrals_erf`
|
||||
* :c:data:`level_shift`
|
||||
* :c:data:`max_dim_diis`
|
||||
* :c:data:`mo_class`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_guess_type`
|
||||
* :c:data:`mo_integrals_threshold`
|
||||
* :c:data:`mo_label`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`mo_occ`
|
||||
* :c:data:`mo_two_e_integrals_erf_in_map`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`mu_erf`
|
||||
* :c:data:`n_cas_bitmask`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`n_det_iterations`
|
||||
* :c:data:`n_det_max`
|
||||
* :c:data:`n_det_max_full`
|
||||
* :c:data:`n_det_print_wf`
|
||||
* :c:data:`n_generators_bitmask`
|
||||
* :c:data:`n_generators_bitmask_restart`
|
||||
* :c:data:`n_it_scf_max`
|
||||
* :c:data:`n_iter`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`n_states_diag`
|
||||
* :c:data:`no_ivvv_integrals`
|
||||
* :c:data:`no_vvv_integrals`
|
||||
* :c:data:`no_vvvv_integrals`
|
||||
* :c:data:`nucl_charge`
|
||||
* :c:data:`nucl_charge_remove`
|
||||
* :c:data:`nucl_coord`
|
||||
* :c:data:`nucl_label`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`only_expected_s2`
|
||||
* :c:data:`pseudo_dz_k`
|
||||
* :c:data:`pseudo_dz_kl`
|
||||
* :c:data:`pseudo_grid_rmax`
|
||||
* :c:data:`pseudo_grid_size`
|
||||
* :c:data:`pseudo_klocmax`
|
||||
* :c:data:`pseudo_kmax`
|
||||
* :c:data:`pseudo_lmax`
|
||||
* :c:data:`pseudo_n_k`
|
||||
* :c:data:`pseudo_n_kl`
|
||||
* :c:data:`pseudo_v_k`
|
||||
* :c:data:`pseudo_v_kl`
|
||||
* :c:data:`psi_coef`
|
||||
* :c:data:`psi_det`
|
||||
* :c:data:`psi_det_size`
|
||||
* :c:data:`pt2_iterations`
|
||||
* :c:data:`pt2_max`
|
||||
* :c:data:`pt2_relative_error`
|
||||
* :c:data:`qp_stop_filename`
|
||||
* :c:data:`read_wf`
|
||||
* :c:data:`s2_eig`
|
||||
* :c:data:`scf_algorithm`
|
||||
* :c:data:`state_following`
|
||||
* :c:data:`target_energy`
|
||||
* :c:data:`thresh_scf`
|
||||
* :c:data:`threshold_davidson`
|
||||
* :c:data:`threshold_diis`
|
||||
* :c:data:`threshold_generators`
|
||||
* :c:data:`used_weight`
|
||||
* :c:data:`variance_max`
|
||||
|
||||
|
||||
.. c:var:: ezfio_work_dir
|
||||
|
||||
|
||||
File : :file:`ezfio_files/ezfio.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
character*(128) :: ezfio_work_dir
|
||||
|
||||
|
||||
EZFIO/work/
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ezfio_filename`
|
||||
|
||||
|
||||
|
||||
.. c:var:: file_lock
|
||||
|
||||
|
||||
File : :file:`ezfio_files/lock.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer(omp_lock_kind) :: file_lock
|
||||
|
||||
|
||||
OpenMP Lock for I/O
|
||||
|
||||
|
||||
|
||||
.. c:var:: output_cpu_time_0
|
||||
|
||||
|
||||
File : :file:`ezfio_files/output.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision :: output_wall_time_0
|
||||
double precision :: output_cpu_time_0
|
||||
|
||||
|
||||
Initial CPU and wall times when printing in the output files
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_cartesian`
|
||||
* :c:data:`ao_coef`
|
||||
* :c:data:`ao_expo`
|
||||
* :c:data:`ao_integrals_threshold`
|
||||
* :c:data:`ao_md5`
|
||||
* :c:data:`ao_nucl`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_power`
|
||||
* :c:data:`ao_prim_num`
|
||||
* :c:data:`ci_energy`
|
||||
* :c:data:`correlation_energy_ratio_max`
|
||||
* :c:data:`data_energy_proj`
|
||||
* :c:data:`data_energy_var`
|
||||
* :c:data:`data_one_e_dm_alpha_mo`
|
||||
* :c:data:`data_one_e_dm_beta_mo`
|
||||
* :c:data:`davidson_sze_max`
|
||||
* :c:data:`disk_access_nuclear_repulsion`
|
||||
* :c:data:`disk_based_davidson`
|
||||
* :c:data:`distributed_davidson`
|
||||
* :c:data:`do_direct_integrals`
|
||||
* :c:data:`do_pseudo`
|
||||
* :c:data:`do_pt2`
|
||||
* :c:data:`elec_alpha_num`
|
||||
* :c:data:`elec_beta_num`
|
||||
* :c:data:`energy_iterations`
|
||||
* :c:data:`frozen_orb_scf`
|
||||
* :c:data:`h0_type`
|
||||
* :c:data:`io_ao_integrals_e_n`
|
||||
* :c:data:`io_ao_integrals_kinetic`
|
||||
* :c:data:`io_ao_integrals_overlap`
|
||||
* :c:data:`io_ao_integrals_pseudo`
|
||||
* :c:data:`io_ao_one_e_integrals`
|
||||
* :c:data:`io_ao_two_e_integrals`
|
||||
* :c:data:`io_ao_two_e_integrals_erf`
|
||||
* :c:data:`io_mo_integrals_e_n`
|
||||
* :c:data:`io_mo_integrals_kinetic`
|
||||
* :c:data:`io_mo_integrals_pseudo`
|
||||
* :c:data:`io_mo_one_e_integrals`
|
||||
* :c:data:`io_mo_two_e_integrals`
|
||||
* :c:data:`io_mo_two_e_integrals_erf`
|
||||
* :c:data:`level_shift`
|
||||
* :c:data:`max_dim_diis`
|
||||
* :c:data:`mo_class`
|
||||
* :c:data:`mo_guess_type`
|
||||
* :c:data:`mo_integrals_threshold`
|
||||
* :c:data:`mu_erf`
|
||||
* :c:data:`n_det_generators`
|
||||
* :c:data:`n_det_iterations`
|
||||
* :c:data:`n_det_max`
|
||||
* :c:data:`n_det_max_full`
|
||||
* :c:data:`n_det_print_wf`
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`n_it_scf_max`
|
||||
* :c:data:`n_iter`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`n_states_diag`
|
||||
* :c:data:`no_ivvv_integrals`
|
||||
* :c:data:`no_vvv_integrals`
|
||||
* :c:data:`no_vvvv_integrals`
|
||||
* :c:data:`nucl_charge`
|
||||
* :c:data:`nucl_charge_remove`
|
||||
* :c:data:`nucl_coord`
|
||||
* :c:data:`nucl_label`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`nuclear_repulsion`
|
||||
* :c:data:`only_expected_s2`
|
||||
* :c:data:`pseudo_dz_k`
|
||||
* :c:data:`pseudo_dz_kl`
|
||||
* :c:data:`pseudo_grid_rmax`
|
||||
* :c:data:`pseudo_grid_size`
|
||||
* :c:data:`pseudo_klocmax`
|
||||
* :c:data:`pseudo_kmax`
|
||||
* :c:data:`pseudo_lmax`
|
||||
* :c:data:`pseudo_n_k`
|
||||
* :c:data:`pseudo_n_kl`
|
||||
* :c:data:`pseudo_v_k`
|
||||
* :c:data:`pseudo_v_kl`
|
||||
* :c:data:`pt2_iterations`
|
||||
* :c:data:`pt2_max`
|
||||
* :c:data:`pt2_relative_error`
|
||||
* :c:data:`read_wf`
|
||||
* :c:data:`s2_eig`
|
||||
* :c:data:`scf_algorithm`
|
||||
* :c:data:`state_following`
|
||||
* :c:data:`target_energy`
|
||||
* :c:data:`thresh_scf`
|
||||
* :c:data:`threshold_davidson`
|
||||
* :c:data:`threshold_diis`
|
||||
* :c:data:`threshold_generators`
|
||||
* :c:data:`used_weight`
|
||||
* :c:data:`variance_max`
|
||||
|
||||
|
||||
.. c:var:: output_wall_time_0
|
||||
|
||||
|
||||
File : :file:`ezfio_files/output.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision :: output_wall_time_0
|
||||
double precision :: output_cpu_time_0
|
||||
|
||||
|
||||
Initial CPU and wall times when printing in the output files
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_cartesian`
|
||||
* :c:data:`ao_coef`
|
||||
* :c:data:`ao_expo`
|
||||
* :c:data:`ao_integrals_threshold`
|
||||
* :c:data:`ao_md5`
|
||||
* :c:data:`ao_nucl`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_power`
|
||||
* :c:data:`ao_prim_num`
|
||||
* :c:data:`ci_energy`
|
||||
* :c:data:`correlation_energy_ratio_max`
|
||||
* :c:data:`data_energy_proj`
|
||||
* :c:data:`data_energy_var`
|
||||
* :c:data:`data_one_e_dm_alpha_mo`
|
||||
* :c:data:`data_one_e_dm_beta_mo`
|
||||
* :c:data:`davidson_sze_max`
|
||||
* :c:data:`disk_access_nuclear_repulsion`
|
||||
* :c:data:`disk_based_davidson`
|
||||
* :c:data:`distributed_davidson`
|
||||
* :c:data:`do_direct_integrals`
|
||||
* :c:data:`do_pseudo`
|
||||
* :c:data:`do_pt2`
|
||||
* :c:data:`elec_alpha_num`
|
||||
* :c:data:`elec_beta_num`
|
||||
* :c:data:`energy_iterations`
|
||||
* :c:data:`frozen_orb_scf`
|
||||
* :c:data:`h0_type`
|
||||
* :c:data:`io_ao_integrals_e_n`
|
||||
* :c:data:`io_ao_integrals_kinetic`
|
||||
* :c:data:`io_ao_integrals_overlap`
|
||||
* :c:data:`io_ao_integrals_pseudo`
|
||||
* :c:data:`io_ao_one_e_integrals`
|
||||
* :c:data:`io_ao_two_e_integrals`
|
||||
* :c:data:`io_ao_two_e_integrals_erf`
|
||||
* :c:data:`io_mo_integrals_e_n`
|
||||
* :c:data:`io_mo_integrals_kinetic`
|
||||
* :c:data:`io_mo_integrals_pseudo`
|
||||
* :c:data:`io_mo_one_e_integrals`
|
||||
* :c:data:`io_mo_two_e_integrals`
|
||||
* :c:data:`io_mo_two_e_integrals_erf`
|
||||
* :c:data:`level_shift`
|
||||
* :c:data:`max_dim_diis`
|
||||
* :c:data:`mo_class`
|
||||
* :c:data:`mo_guess_type`
|
||||
* :c:data:`mo_integrals_threshold`
|
||||
* :c:data:`mu_erf`
|
||||
* :c:data:`n_det_generators`
|
||||
* :c:data:`n_det_iterations`
|
||||
* :c:data:`n_det_max`
|
||||
* :c:data:`n_det_max_full`
|
||||
* :c:data:`n_det_print_wf`
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`n_it_scf_max`
|
||||
* :c:data:`n_iter`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`n_states_diag`
|
||||
* :c:data:`no_ivvv_integrals`
|
||||
* :c:data:`no_vvv_integrals`
|
||||
* :c:data:`no_vvvv_integrals`
|
||||
* :c:data:`nucl_charge`
|
||||
* :c:data:`nucl_charge_remove`
|
||||
* :c:data:`nucl_coord`
|
||||
* :c:data:`nucl_label`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`nuclear_repulsion`
|
||||
* :c:data:`only_expected_s2`
|
||||
* :c:data:`pseudo_dz_k`
|
||||
* :c:data:`pseudo_dz_kl`
|
||||
* :c:data:`pseudo_grid_rmax`
|
||||
* :c:data:`pseudo_grid_size`
|
||||
* :c:data:`pseudo_klocmax`
|
||||
* :c:data:`pseudo_kmax`
|
||||
* :c:data:`pseudo_lmax`
|
||||
* :c:data:`pseudo_n_k`
|
||||
* :c:data:`pseudo_n_kl`
|
||||
* :c:data:`pseudo_v_k`
|
||||
* :c:data:`pseudo_v_kl`
|
||||
* :c:data:`pt2_iterations`
|
||||
* :c:data:`pt2_max`
|
||||
* :c:data:`pt2_relative_error`
|
||||
* :c:data:`read_wf`
|
||||
* :c:data:`s2_eig`
|
||||
* :c:data:`scf_algorithm`
|
||||
* :c:data:`state_following`
|
||||
* :c:data:`target_energy`
|
||||
* :c:data:`thresh_scf`
|
||||
* :c:data:`threshold_davidson`
|
||||
* :c:data:`threshold_diis`
|
||||
* :c:data:`threshold_generators`
|
||||
* :c:data:`used_weight`
|
||||
* :c:data:`variance_max`
|
||||
|
||||
|
||||
.. c:var:: qp_kill_filename
|
||||
|
||||
|
||||
File : :file:`ezfio_files/qp_stop.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
character*(128) :: qp_stop_filename
|
||||
character*(128) :: qp_kill_filename
|
||||
integer :: qp_stop_variable
|
||||
|
||||
|
||||
Name of the file to check for qp stop
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ezfio_filename`
|
||||
|
||||
|
||||
|
||||
.. c:var:: qp_stop_filename
|
||||
|
||||
|
||||
File : :file:`ezfio_files/qp_stop.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
character*(128) :: qp_stop_filename
|
||||
character*(128) :: qp_kill_filename
|
||||
integer :: qp_stop_variable
|
||||
|
||||
|
||||
Name of the file to check for qp stop
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ezfio_filename`
|
||||
|
||||
|
||||
|
||||
.. c:var:: qp_stop_variable
|
||||
|
||||
|
||||
File : :file:`ezfio_files/qp_stop.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
character*(128) :: qp_stop_filename
|
||||
character*(128) :: qp_kill_filename
|
||||
integer :: qp_stop_variable
|
||||
|
||||
|
||||
Name of the file to check for qp stop
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ezfio_filename`
|
||||
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
.. c:function:: getunitandopen:
|
||||
|
||||
|
||||
File : :file:`ezfio_files/get_unit_and_open.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer function getUnitAndOpen(f,mode)
|
||||
|
||||
|
||||
:f:
|
||||
file name
|
||||
|
||||
:mode:
|
||||
'R' : READ, UNFORMATTED
|
||||
'W' : WRITE, UNFORMATTED
|
||||
'r' : READ, FORMATTED
|
||||
'w' : WRITE, FORMATTED
|
||||
'a' : APPEND, FORMATTED
|
||||
'x' : READ/WRITE, FORMATTED
|
||||
|
||||
|
||||
|
||||
.. c:function:: qp_stop:
|
||||
|
||||
|
||||
File : :file:`ezfio_files/qp_stop.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
logical function qp_stop()
|
||||
|
||||
|
||||
Checks if the qp_stop command was invoked for the clean termination of the program
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`qp_stop_filename`
|
||||
|
||||
|
||||
.. c:function:: write_bool:
|
||||
|
||||
|
||||
File : :file:`ezfio_files/output.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine write_bool(iunit,value,label)
|
||||
|
||||
|
||||
Write an logical value in output
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mpi_master`
|
||||
|
||||
|
||||
.. c:function:: write_double:
|
||||
|
||||
|
||||
File : :file:`ezfio_files/output.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine write_double(iunit,value,label)
|
||||
|
||||
|
||||
Write a double precision value in output
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mpi_master`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ci_energy`
|
||||
* :c:func:`damping_scf`
|
||||
* :c:func:`davidson_diag_hjj_sjj`
|
||||
* :c:data:`nuclear_repulsion`
|
||||
* :c:data:`psi_coef_max`
|
||||
* :c:data:`pt2_e0_denominator`
|
||||
* :c:func:`roothaan_hall_scf`
|
||||
* :c:func:`run_cipsi`
|
||||
* :c:func:`run_slave_main`
|
||||
* :c:func:`run_stochastic_cipsi`
|
||||
* :c:func:`zmq_pt2`
|
||||
* :c:func:`zmq_selection`
|
||||
|
||||
|
||||
.. c:function:: write_int:
|
||||
|
||||
|
||||
File : :file:`ezfio_files/output.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine write_int(iunit,value,label)
|
||||
|
||||
|
||||
Write an integer value in output
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mpi_master`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`davidson_diag_hjj_sjj`
|
||||
* :c:func:`make_s2_eigenfunction`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_cas_bitmask`
|
||||
* :c:data:`n_core_orb`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`n_det_generators`
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`n_generators_bitmask`
|
||||
* :c:data:`n_generators_bitmask_restart`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`nthreads_davidson`
|
||||
* :c:data:`nthreads_pt2`
|
||||
* :c:data:`psi_cas`
|
||||
* :c:data:`psi_det_alpha_unique`
|
||||
* :c:data:`psi_det_beta_unique`
|
||||
* :c:data:`psi_det_size`
|
||||
* :c:data:`pt2_f`
|
||||
* :c:data:`pt2_n_teeth`
|
||||
* :c:data:`qp_max_mem`
|
||||
* :c:func:`remove_small_contributions`
|
||||
* :c:func:`save_wavefunction_general`
|
||||
* :c:func:`save_wavefunction_specified`
|
||||
* :c:func:`zmq_pt2`
|
||||
|
||||
|
||||
.. c:function:: write_time:
|
||||
|
||||
|
||||
File : :file:`ezfio_files/output.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine write_time(iunit)
|
||||
|
||||
|
||||
Write a time stamp in the output for chronological reconstruction
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`output_wall_time_0`
|
||||
* :c:data:`mpi_master`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_cartesian`
|
||||
* :c:data:`ao_coef`
|
||||
* :c:data:`ao_expo`
|
||||
* :c:data:`ao_integrals_threshold`
|
||||
* :c:data:`ao_md5`
|
||||
* :c:data:`ao_nucl`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_power`
|
||||
* :c:data:`ao_prim_num`
|
||||
* :c:data:`ci_energy`
|
||||
* :c:data:`correlation_energy_ratio_max`
|
||||
* :c:func:`damping_scf`
|
||||
* :c:data:`data_energy_proj`
|
||||
* :c:data:`data_energy_var`
|
||||
* :c:data:`data_one_e_dm_alpha_mo`
|
||||
* :c:data:`data_one_e_dm_beta_mo`
|
||||
* :c:func:`davidson_diag_hjj_sjj`
|
||||
* :c:data:`davidson_sze_max`
|
||||
* :c:data:`disk_access_nuclear_repulsion`
|
||||
* :c:data:`disk_based_davidson`
|
||||
* :c:data:`distributed_davidson`
|
||||
* :c:data:`do_direct_integrals`
|
||||
* :c:data:`do_pseudo`
|
||||
* :c:data:`do_pt2`
|
||||
* :c:data:`elec_alpha_num`
|
||||
* :c:data:`elec_beta_num`
|
||||
* :c:data:`energy_iterations`
|
||||
* :c:data:`frozen_orb_scf`
|
||||
* :c:data:`h0_type`
|
||||
* :c:data:`io_ao_integrals_e_n`
|
||||
* :c:data:`io_ao_integrals_kinetic`
|
||||
* :c:data:`io_ao_integrals_overlap`
|
||||
* :c:data:`io_ao_integrals_pseudo`
|
||||
* :c:data:`io_ao_one_e_integrals`
|
||||
* :c:data:`io_ao_two_e_integrals`
|
||||
* :c:data:`io_ao_two_e_integrals_erf`
|
||||
* :c:data:`io_mo_integrals_e_n`
|
||||
* :c:data:`io_mo_integrals_kinetic`
|
||||
* :c:data:`io_mo_integrals_pseudo`
|
||||
* :c:data:`io_mo_one_e_integrals`
|
||||
* :c:data:`io_mo_two_e_integrals`
|
||||
* :c:data:`io_mo_two_e_integrals_erf`
|
||||
* :c:data:`level_shift`
|
||||
* :c:func:`make_s2_eigenfunction`
|
||||
* :c:data:`max_dim_diis`
|
||||
* :c:func:`mo_as_eigvectors_of_mo_matrix`
|
||||
* :c:func:`mo_as_svd_vectors_of_mo_matrix`
|
||||
* :c:func:`mo_as_svd_vectors_of_mo_matrix_eig`
|
||||
* :c:data:`mo_class`
|
||||
* :c:data:`mo_guess_type`
|
||||
* :c:data:`mo_integrals_threshold`
|
||||
* :c:data:`mu_erf`
|
||||
* :c:data:`n_det_generators`
|
||||
* :c:data:`n_det_iterations`
|
||||
* :c:data:`n_det_max`
|
||||
* :c:data:`n_det_max_full`
|
||||
* :c:data:`n_det_print_wf`
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`n_it_scf_max`
|
||||
* :c:data:`n_iter`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`n_states_diag`
|
||||
* :c:data:`no_ivvv_integrals`
|
||||
* :c:data:`no_vvv_integrals`
|
||||
* :c:data:`no_vvvv_integrals`
|
||||
* :c:data:`nucl_charge`
|
||||
* :c:data:`nucl_charge_remove`
|
||||
* :c:data:`nucl_coord`
|
||||
* :c:data:`nucl_label`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`nuclear_repulsion`
|
||||
* :c:data:`only_expected_s2`
|
||||
* :c:data:`pseudo_dz_k`
|
||||
* :c:data:`pseudo_dz_kl`
|
||||
* :c:data:`pseudo_grid_rmax`
|
||||
* :c:data:`pseudo_grid_size`
|
||||
* :c:data:`pseudo_klocmax`
|
||||
* :c:data:`pseudo_kmax`
|
||||
* :c:data:`pseudo_lmax`
|
||||
* :c:data:`pseudo_n_k`
|
||||
* :c:data:`pseudo_n_kl`
|
||||
* :c:data:`pseudo_v_k`
|
||||
* :c:data:`pseudo_v_kl`
|
||||
* :c:data:`pt2_iterations`
|
||||
* :c:data:`pt2_max`
|
||||
* :c:data:`pt2_relative_error`
|
||||
* :c:data:`read_wf`
|
||||
* :c:func:`roothaan_hall_scf`
|
||||
* :c:data:`s2_eig`
|
||||
* :c:data:`scf_algorithm`
|
||||
* :c:data:`state_following`
|
||||
* :c:data:`target_energy`
|
||||
* :c:data:`thresh_scf`
|
||||
* :c:data:`threshold_davidson`
|
||||
* :c:data:`threshold_diis`
|
||||
* :c:data:`threshold_generators`
|
||||
* :c:data:`used_weight`
|
||||
* :c:data:`variance_max`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`cpu_time`
|
||||
* :c:func:`print_memory_usage`
|
||||
* :c:func:`wall_time`
|
||||
|
||||
|
|
@ -0,0 +1,160 @@
|
|||
.. _module_fci:
|
||||
|
||||
.. program:: fci
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
===
|
||||
fci
|
||||
===
|
||||
|
||||
|
||||
|CIPSI| algorithm in the full configuration interaction space.
|
||||
|
||||
|
||||
The user point of view
|
||||
----------------------
|
||||
|
||||
* :ref:`fci` performs |CIPSI| calculations using a stochastic scheme for both
|
||||
the selection and the |PT2| contribution,
|
||||
|
||||
* :ref:`pt2` computes the |PT2| contribution using the wave function stored in
|
||||
the |EZFIO| database.
|
||||
|
||||
|
||||
The main keywords/options for this module are:
|
||||
|
||||
* :option:`determinants n_det_max` : maximum number of Slater determinants in
|
||||
the |CIPSI| wave function. The :ref:`fci` program will stop when the size of
|
||||
the |CIPSI| wave function will exceed :option:`determinants n_det_max`.
|
||||
|
||||
* :option:`perturbation pt2_max` : absolute value of the |PT2| to stop the
|
||||
|CIPSI| calculation. Once the abs(|PT2|) :math:`<` :option:`perturbation pt2_max`,
|
||||
the |CIPSI| calculation stops.
|
||||
|
||||
* :option:`determinants n_states` : number of states to consider in the |CIPSI|
|
||||
calculation.
|
||||
|
||||
* :option:`determinants read_wf` : if |false|, starts with a |ROHF|-like
|
||||
determinant, if |true|, starts with the current wave function(s) stored in
|
||||
the |EZFIO| directory.
|
||||
|
||||
.. note::
|
||||
For a multi-state calculation, it is recommended to start with :ref:`cis`
|
||||
or :ref:`cisd` wave functions as a guess.
|
||||
|
||||
* :option:`determinants expected_s2` : expected value of |S^2| for the
|
||||
desired spin multiplicity.
|
||||
|
||||
* :option:`determinants s2_eig` : if |true|, systematically add all the
|
||||
determinants needed to have a pure value of |S^2|. Also, if |true|, it
|
||||
tracks only the states having the good :option:`determinants expected_s2`.
|
||||
|
||||
|
||||
|
||||
|
||||
The programmer's point of view
|
||||
------------------------------
|
||||
|
||||
This module was created with the :ref:`module_cipsi` module.
|
||||
|
||||
.. seealso::
|
||||
|
||||
The documentation of the :ref:`module_cipsi` module.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
.. option:: energy
|
||||
|
||||
Calculated Selected |FCI| energy
|
||||
|
||||
|
||||
.. option:: energy_pt2
|
||||
|
||||
Calculated |FCI| energy + |PT2|
|
||||
|
||||
|
||||
|
||||
Programs
|
||||
--------
|
||||
|
||||
* :ref:`fci`
|
||||
* :ref:`pt2`
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
.. c:var:: do_ddci
|
||||
|
||||
|
||||
File : :file:`fci/class.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
logical :: do_only_1h1p
|
||||
logical :: do_ddci
|
||||
|
||||
|
||||
In the FCI case, all those are always false
|
||||
|
||||
|
||||
|
||||
.. c:var:: do_only_1h1p
|
||||
|
||||
|
||||
File : :file:`fci/class.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
logical :: do_only_1h1p
|
||||
logical :: do_ddci
|
||||
|
||||
|
||||
In the FCI case, all those are always false
|
||||
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
.. c:function:: save_energy:
|
||||
|
||||
|
||||
File : :file:`fci/save_energy.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine save_energy(E,pt2)
|
||||
|
||||
|
||||
Saves the energy in |EZFIO|.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_states`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`run_cipsi`
|
||||
* :c:func:`run_stochastic_cipsi`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`ezfio_set_fci_energy`
|
||||
* :c:func:`ezfio_set_fci_energy_pt2`
|
||||
|
||||
|
|
@ -0,0 +1,19 @@
|
|||
.. _module_generators_cas:
|
||||
|
||||
.. program:: generators_cas
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
==============
|
||||
generators_cas
|
||||
==============
|
||||
|
||||
Module defining the generator determinants as those belonging to a |CAS|.
|
||||
The |MOs| belonging to the |CAS| are those which were set as active with
|
||||
the :ref:`qp_set_mo_class` command.
|
||||
|
||||
This module is intended to be included in the :file:`NEED` file to define
|
||||
the generators as the |CAS| determinants, which can be useful to define post-CAS approaches (see cassd module for instance).
|
||||
|
||||
|
||||
|
||||
|
|
@ -0,0 +1,293 @@
|
|||
.. _module_generators_full:
|
||||
|
||||
.. program:: generators_full
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
===============
|
||||
generators_full
|
||||
===============
|
||||
|
||||
Module defining the generator determinants as all the determinants of the
|
||||
variational space.
|
||||
|
||||
This module is intended to be included in the :file:`NEED` file to define
|
||||
a full set of generators.
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
.. c:var:: degree_max_generators
|
||||
|
||||
|
||||
File : :file:`generators_full/generators.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer :: degree_max_generators
|
||||
|
||||
|
||||
Max degree of excitation (respect to HF) of the generators
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`hf_bitmask`
|
||||
* :c:data:`n_det_generators`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`psi_det_generators`
|
||||
|
||||
|
||||
|
||||
.. c:var:: n_det_generators
|
||||
|
||||
|
||||
File : :file:`generators_full/generators.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer :: n_det_generators
|
||||
|
||||
|
||||
For Single reference wave functions, the number of generators is 1 : the
|
||||
Hartree-Fock determinant
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mpi_master`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`output_wall_time_0`
|
||||
* :c:data:`psi_det_sorted`
|
||||
* :c:data:`threshold_generators`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`degree_max_generators`
|
||||
* :c:data:`global_selection_buffer`
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`pt2_f`
|
||||
* :c:data:`pt2_j`
|
||||
* :c:data:`pt2_n_tasks`
|
||||
* :c:data:`pt2_n_teeth`
|
||||
* :c:data:`pt2_u`
|
||||
* :c:data:`pt2_w`
|
||||
|
||||
|
||||
.. c:var:: psi_coef_generators
|
||||
|
||||
|
||||
File : :file:`generators_full/generators.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer(bit_kind), allocatable :: psi_det_generators (N_int,2,psi_det_size)
|
||||
double precision, allocatable :: psi_coef_generators (psi_det_size,N_states)
|
||||
|
||||
|
||||
For Single reference wave functions, the generator is the
|
||||
Hartree-Fock determinant
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`psi_det_size`
|
||||
* :c:data:`psi_det_sorted`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`degree_max_generators`
|
||||
|
||||
|
||||
.. c:var:: psi_coef_sorted_gen
|
||||
|
||||
|
||||
File : :file:`generators_full/generators.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer(bit_kind), allocatable :: psi_det_sorted_gen (N_int,2,psi_det_size)
|
||||
double precision, allocatable :: psi_coef_sorted_gen (psi_det_size,N_states)
|
||||
integer, allocatable :: psi_det_sorted_gen_order (psi_det_size)
|
||||
|
||||
|
||||
For Single reference wave functions, the generator is the
|
||||
Hartree-Fock determinant
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`psi_det_size`
|
||||
* :c:data:`psi_det_sorted`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`pt2_n_teeth`
|
||||
* :c:data:`pt2_w`
|
||||
|
||||
|
||||
.. c:var:: psi_det_generators
|
||||
|
||||
|
||||
File : :file:`generators_full/generators.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer(bit_kind), allocatable :: psi_det_generators (N_int,2,psi_det_size)
|
||||
double precision, allocatable :: psi_coef_generators (psi_det_size,N_states)
|
||||
|
||||
|
||||
For Single reference wave functions, the generator is the
|
||||
Hartree-Fock determinant
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`psi_det_size`
|
||||
* :c:data:`psi_det_sorted`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`degree_max_generators`
|
||||
|
||||
|
||||
.. c:var:: psi_det_sorted_gen
|
||||
|
||||
|
||||
File : :file:`generators_full/generators.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer(bit_kind), allocatable :: psi_det_sorted_gen (N_int,2,psi_det_size)
|
||||
double precision, allocatable :: psi_coef_sorted_gen (psi_det_size,N_states)
|
||||
integer, allocatable :: psi_det_sorted_gen_order (psi_det_size)
|
||||
|
||||
|
||||
For Single reference wave functions, the generator is the
|
||||
Hartree-Fock determinant
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`psi_det_size`
|
||||
* :c:data:`psi_det_sorted`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`pt2_n_teeth`
|
||||
* :c:data:`pt2_w`
|
||||
|
||||
|
||||
.. c:var:: psi_det_sorted_gen_order
|
||||
|
||||
|
||||
File : :file:`generators_full/generators.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer(bit_kind), allocatable :: psi_det_sorted_gen (N_int,2,psi_det_size)
|
||||
double precision, allocatable :: psi_coef_sorted_gen (psi_det_size,N_states)
|
||||
integer, allocatable :: psi_det_sorted_gen_order (psi_det_size)
|
||||
|
||||
|
||||
For Single reference wave functions, the generator is the
|
||||
Hartree-Fock determinant
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`psi_det_size`
|
||||
* :c:data:`psi_det_sorted`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`pt2_n_teeth`
|
||||
* :c:data:`pt2_w`
|
||||
|
||||
|
||||
.. c:var:: select_max
|
||||
|
||||
|
||||
File : :file:`generators_full/generators.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: select_max (size_select_max)
|
||||
|
||||
|
||||
Memo to skip useless selectors
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`size_select_max`
|
||||
|
||||
|
||||
|
||||
.. c:var:: size_select_max
|
||||
|
||||
|
||||
File : :file:`generators_full/generators.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer :: size_select_max
|
||||
|
||||
|
||||
Size of the select_max array
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`select_max`
|
||||
|
||||
|
|
@ -0,0 +1,421 @@
|
|||
.. _module_hartree_fock:
|
||||
|
||||
.. program:: hartree_fock
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
============
|
||||
hartree_fock
|
||||
============
|
||||
|
||||
|
||||
Quick description
|
||||
-----------------
|
||||
|
||||
The :ref:`scf` program performs *Restricted* Hartree-Fock
|
||||
calculations (the spatial part of the |MOs| is common for alpha and beta
|
||||
spinorbitals).
|
||||
|
||||
.. seealso::
|
||||
To see the keywords/options associated to the |SCF| algorithm itself,
|
||||
see the documentation of the :ref:`module_scf_utils` module.
|
||||
|
||||
|
||||
More advanced description
|
||||
-------------------------
|
||||
|
||||
The Hartree-Fock algorithm is a |SCF| and therefore is based on the
|
||||
:ref:`module_scf_utils` module.
|
||||
|
||||
The Fock matrix is defined in :file:`fock_matrix_hf.irp.f`.
|
||||
|
||||
|
||||
.. seealso::
|
||||
For a more detailed description of the |SCF| structure,
|
||||
see the documentation of the :ref:`module_scf_utils` module.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
.. option:: energy
|
||||
|
||||
Energy HF
|
||||
|
||||
|
||||
|
||||
Programs
|
||||
--------
|
||||
|
||||
* :ref:`scf`
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
.. c:var:: ao_two_e_integral_alpha
|
||||
|
||||
|
||||
File : :file:`hartree_fock/fock_matrix_hf.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: ao_two_e_integral_alpha (ao_num,ao_num)
|
||||
double precision, allocatable :: ao_two_e_integral_beta (ao_num,ao_num)
|
||||
|
||||
|
||||
Alpha and Beta Fock matrices in AO basis set
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_coef_normalized_ordered_transp`
|
||||
* :c:data:`ao_expo_ordered_transp`
|
||||
* :c:data:`ao_integrals_map`
|
||||
* :c:data:`ao_integrals_threshold`
|
||||
* :c:data:`ao_nucl`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_overlap_abs`
|
||||
* :c:data:`ao_power`
|
||||
* :c:data:`ao_prim_num`
|
||||
* :c:data:`ao_two_e_integral_schwartz`
|
||||
* :c:data:`ao_two_e_integrals_in_map`
|
||||
* :c:data:`do_direct_integrals`
|
||||
* :c:data:`n_pt_max_integrals`
|
||||
* :c:data:`nucl_coord`
|
||||
* :c:data:`scf_density_matrix_ao_alpha`
|
||||
* :c:data:`scf_density_matrix_ao_beta`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`fock_matrix_ao_alpha`
|
||||
* :c:data:`hf_energy`
|
||||
|
||||
|
||||
.. c:var:: ao_two_e_integral_beta
|
||||
|
||||
|
||||
File : :file:`hartree_fock/fock_matrix_hf.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: ao_two_e_integral_alpha (ao_num,ao_num)
|
||||
double precision, allocatable :: ao_two_e_integral_beta (ao_num,ao_num)
|
||||
|
||||
|
||||
Alpha and Beta Fock matrices in AO basis set
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_coef_normalized_ordered_transp`
|
||||
* :c:data:`ao_expo_ordered_transp`
|
||||
* :c:data:`ao_integrals_map`
|
||||
* :c:data:`ao_integrals_threshold`
|
||||
* :c:data:`ao_nucl`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_overlap_abs`
|
||||
* :c:data:`ao_power`
|
||||
* :c:data:`ao_prim_num`
|
||||
* :c:data:`ao_two_e_integral_schwartz`
|
||||
* :c:data:`ao_two_e_integrals_in_map`
|
||||
* :c:data:`do_direct_integrals`
|
||||
* :c:data:`n_pt_max_integrals`
|
||||
* :c:data:`nucl_coord`
|
||||
* :c:data:`scf_density_matrix_ao_alpha`
|
||||
* :c:data:`scf_density_matrix_ao_beta`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`fock_matrix_ao_alpha`
|
||||
* :c:data:`hf_energy`
|
||||
|
||||
|
||||
.. c:var:: extra_e_contrib_density
|
||||
|
||||
|
||||
File : :file:`hartree_fock/hf_energy.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision :: extra_e_contrib_density
|
||||
|
||||
|
||||
Extra contribution to the SCF energy coming from the density.
|
||||
|
||||
For a Hartree-Fock calculation: extra_e_contrib_density = 0
|
||||
|
||||
For a Kohn-Sham or Range-separated Kohn-Sham: the exchange/correlation - trace of the V_xc potential
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`scf_energy`
|
||||
|
||||
|
||||
.. c:var:: fock_matrix_ao_alpha
|
||||
|
||||
|
||||
File : :file:`hartree_fock/fock_matrix_hf.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: fock_matrix_ao_alpha (ao_num,ao_num)
|
||||
double precision, allocatable :: fock_matrix_ao_beta (ao_num,ao_num)
|
||||
|
||||
|
||||
Alpha Fock matrix in AO basis set
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_one_e_integrals`
|
||||
* :c:data:`ao_two_e_integral_alpha`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`fock_matrix_ao`
|
||||
* :c:data:`fock_matrix_mo_alpha`
|
||||
* :c:data:`fock_matrix_mo_beta`
|
||||
* :c:data:`scf_energy`
|
||||
|
||||
|
||||
.. c:var:: fock_matrix_ao_beta
|
||||
|
||||
|
||||
File : :file:`hartree_fock/fock_matrix_hf.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: fock_matrix_ao_alpha (ao_num,ao_num)
|
||||
double precision, allocatable :: fock_matrix_ao_beta (ao_num,ao_num)
|
||||
|
||||
|
||||
Alpha Fock matrix in AO basis set
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_one_e_integrals`
|
||||
* :c:data:`ao_two_e_integral_alpha`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`fock_matrix_ao`
|
||||
* :c:data:`fock_matrix_mo_alpha`
|
||||
* :c:data:`fock_matrix_mo_beta`
|
||||
* :c:data:`scf_energy`
|
||||
|
||||
|
||||
.. c:var:: hf_energy
|
||||
|
||||
|
||||
File : :file:`hartree_fock/hf_energy.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision :: hf_energy
|
||||
double precision :: hf_two_electron_energy
|
||||
double precision :: hf_one_electron_energy
|
||||
|
||||
|
||||
Hartree-Fock energy containing the nuclear repulsion, and its one- and two-body components.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_one_e_integrals`
|
||||
* :c:data:`ao_two_e_integral_alpha`
|
||||
* :c:data:`nuclear_repulsion`
|
||||
* :c:data:`scf_density_matrix_ao_alpha`
|
||||
* :c:data:`scf_density_matrix_ao_beta`
|
||||
|
||||
|
||||
|
||||
.. c:var:: hf_one_electron_energy
|
||||
|
||||
|
||||
File : :file:`hartree_fock/hf_energy.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision :: hf_energy
|
||||
double precision :: hf_two_electron_energy
|
||||
double precision :: hf_one_electron_energy
|
||||
|
||||
|
||||
Hartree-Fock energy containing the nuclear repulsion, and its one- and two-body components.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_one_e_integrals`
|
||||
* :c:data:`ao_two_e_integral_alpha`
|
||||
* :c:data:`nuclear_repulsion`
|
||||
* :c:data:`scf_density_matrix_ao_alpha`
|
||||
* :c:data:`scf_density_matrix_ao_beta`
|
||||
|
||||
|
||||
|
||||
.. c:var:: hf_two_electron_energy
|
||||
|
||||
|
||||
File : :file:`hartree_fock/hf_energy.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision :: hf_energy
|
||||
double precision :: hf_two_electron_energy
|
||||
double precision :: hf_one_electron_energy
|
||||
|
||||
|
||||
Hartree-Fock energy containing the nuclear repulsion, and its one- and two-body components.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_one_e_integrals`
|
||||
* :c:data:`ao_two_e_integral_alpha`
|
||||
* :c:data:`nuclear_repulsion`
|
||||
* :c:data:`scf_density_matrix_ao_alpha`
|
||||
* :c:data:`scf_density_matrix_ao_beta`
|
||||
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
.. c:function:: create_guess:
|
||||
|
||||
|
||||
File : :file:`hartree_fock/scf.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine create_guess
|
||||
|
||||
|
||||
Create a MO guess if no MOs are present in the EZFIO directory
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ezfio_filename`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_guess_type`
|
||||
* :c:data:`mo_one_e_integrals`
|
||||
* :c:data:`ao_ortho_lowdin_coef`
|
||||
* :c:data:`mo_label`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`scf`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`ezfio_has_mo_basis_mo_coef`
|
||||
* :c:func:`huckel_guess`
|
||||
* :c:func:`mo_as_eigvectors_of_mo_matrix`
|
||||
|
||||
Touches:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`fock_matrix_ao_alpha`
|
||||
* :c:data:`fock_matrix_ao_alpha`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_label`
|
||||
|
||||
|
||||
.. c:function:: run:
|
||||
|
||||
|
||||
File : :file:`hartree_fock/scf.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine run
|
||||
|
||||
|
||||
Run SCF calculation
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`scf_energy`
|
||||
* :c:data:`mo_label`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`pt2`
|
||||
* :c:func:`scf`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`ezfio_set_hartree_fock_energy`
|
||||
* :c:func:`roothaan_hall_scf`
|
||||
|
||||
Touches:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`fock_matrix_ao_alpha`
|
||||
* :c:data:`fock_matrix_ao_alpha`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`level_shift`
|
||||
* :c:data:`mo_coef`
|
||||
|
||||
|
|
@ -0,0 +1,211 @@
|
|||
.. _module_iterations:
|
||||
|
||||
.. program:: iterations
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
==========
|
||||
iterations
|
||||
==========
|
||||
|
||||
Module which saves the computed energies for an extrapolation to
|
||||
the |FCI| limit.
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
.. option:: n_iter
|
||||
|
||||
Number of saved iterations
|
||||
|
||||
Default: 1
|
||||
|
||||
.. option:: n_det_iterations
|
||||
|
||||
Number of determinants at each iteration
|
||||
|
||||
|
||||
.. option:: energy_iterations
|
||||
|
||||
The variational energy at each iteration
|
||||
|
||||
|
||||
.. option:: pt2_iterations
|
||||
|
||||
The |PT2| correction at each iteration
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
.. c:var:: extrapolated_energy
|
||||
|
||||
|
||||
File : :file:`iterations/iterations.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: extrapolated_energy (N_iter,N_states)
|
||||
|
||||
|
||||
Extrapolated energy, using E_var = f(PT2) where PT2=0
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`energy_iterations`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`n_iter`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`pt2_iterations`
|
||||
|
||||
|
||||
|
||||
.. c:var:: n_iter
|
||||
|
||||
|
||||
File : :file:`iterations/io.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer :: n_iter
|
||||
|
||||
|
||||
number of iterations
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ezfio_filename`
|
||||
* :c:data:`mpi_master`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`output_wall_time_0`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`extrapolated_energy`
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
.. c:function:: print_extrapolated_energy:
|
||||
|
||||
|
||||
File : :file:`iterations/print_extrapolation.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine print_extrapolated_energy
|
||||
|
||||
|
||||
Print the extrapolated energy in the output
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`extrapolated_energy`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`pt2_iterations`
|
||||
* :c:data:`n_iter`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`run_cipsi`
|
||||
* :c:func:`run_stochastic_cipsi`
|
||||
|
||||
|
||||
.. c:function:: print_summary:
|
||||
|
||||
|
||||
File : :file:`iterations/print_summary.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine print_summary(e_,pt2_,error_,variance_,norm_,n_det_,n_occ_pattern_,n_st,s2_)
|
||||
|
||||
|
||||
Print the extrapolated energy in the output
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`do_pt2`
|
||||
* :c:data:`s2_eig`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`run_cipsi`
|
||||
* :c:func:`run_stochastic_cipsi`
|
||||
|
||||
|
||||
.. c:function:: save_iterations:
|
||||
|
||||
|
||||
File : :file:`iterations/iterations.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine save_iterations(e_, pt2_,n_)
|
||||
|
||||
|
||||
Update the energy in the EZFIO file.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_iter`
|
||||
* :c:data:`energy_iterations`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`pt2_iterations`
|
||||
* :c:data:`n_det_iterations`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`run_cipsi`
|
||||
* :c:func:`run_stochastic_cipsi`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`ezfio_set_iterations_energy_iterations`
|
||||
* :c:func:`ezfio_set_iterations_n_det_iterations`
|
||||
* :c:func:`ezfio_set_iterations_n_iter`
|
||||
* :c:func:`ezfio_set_iterations_pt2_iterations`
|
||||
|
||||
Touches:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_iter`
|
||||
|
||||
|
|
@ -0,0 +1,95 @@
|
|||
.. _module_kohn_sham:
|
||||
|
||||
.. program:: kohn_sham
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
=========
|
||||
kohn_sham
|
||||
=========
|
||||
|
||||
Quick description
|
||||
-----------------
|
||||
|
||||
The Kohn-Sham module performs *Restricted* Kohn-Sham calculations (the
|
||||
spatial part of the |MOs| is common for alpha and beta spinorbitals).
|
||||
The program associated to it is the :ref:`ks_scf` executable.
|
||||
|
||||
.. seealso::
|
||||
|
||||
The documentation of the :ref:`module_dft_keywords` module for the various keywords
|
||||
such as the exchange/correlation functionals or the amount of |HF| exchange.
|
||||
|
||||
|
||||
.. seealso::
|
||||
To see the keywords/options associated to the |SCF| algorithm itself,
|
||||
see the documentation of the :ref:`module_scf_utils` module.
|
||||
|
||||
|
||||
More advanced description
|
||||
-------------------------
|
||||
|
||||
The Kohn-Sham in an SCF and therefore is based on the :ref:`module_scf_utils` structure.
|
||||
|
||||
The definition of the Fock matrix is in :file:`kohn_sham fock_matrix_ks.irp.f`
|
||||
|
||||
|
||||
.. seealso::
|
||||
For a more detailed description of the |SCF| structure,
|
||||
see the documentation of the :ref:`module_scf_utils` module.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
Programs
|
||||
--------
|
||||
|
||||
* :ref:`ks_scf`
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
.. c:var:: ks_energy
|
||||
|
||||
|
||||
File : :file:`ks_enery.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision :: ks_energy
|
||||
double precision :: two_e_energy
|
||||
double precision :: one_e_energy
|
||||
double precision :: fock_matrix_energy
|
||||
double precision :: trace_potential_xc
|
||||
|
||||
|
||||
Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_one_e_integrals`
|
||||
* :c:data:`ao_potential_alpha_xc`
|
||||
* :c:data:`ao_two_e_integral_alpha`
|
||||
* :c:data:`e_correlation_dft`
|
||||
* :c:data:`e_exchange_dft`
|
||||
* :c:data:`fock_matrix_ao_alpha`
|
||||
* :c:data:`nuclear_repulsion`
|
||||
* :c:data:`scf_density_matrix_ao_alpha`
|
||||
* :c:data:`scf_density_matrix_ao_beta`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`extra_e_contrib_density`
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
|
@ -0,0 +1,473 @@
|
|||
.. _module_kohn_sham_rs:
|
||||
|
||||
.. program:: kohn_sham_rs
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
============
|
||||
kohn_sham_rs
|
||||
============
|
||||
|
||||
|
||||
Quick description
|
||||
-----------------
|
||||
|
||||
The Range-separated Kohn-Sham module performs *Restricted* range-separated Hybrid calculation,
|
||||
which means that only the long-range part of the *exact* exchange is taken into account.
|
||||
|
||||
The program associated to it is the :ref:`rs_ks_scf` executable.
|
||||
|
||||
.. seealso::
|
||||
|
||||
The documentation of the :ref:`module_dft_keywords` module for the various keywords
|
||||
such as the exchange/correlation functionals or the range-separation parameter.
|
||||
|
||||
|
||||
.. seealso::
|
||||
To see the keywords/options associated to the |SCF| algorithm itself,
|
||||
see the documentation of the :ref:`module_scf_utils` module.
|
||||
|
||||
|
||||
More advanced description
|
||||
-------------------------
|
||||
|
||||
The splitting of the interaction between long- and short-range is determined by the range-separation parameter :option:`ao_two_e_erf_ints mu_erf`. The long-range part of the interaction is explicitly treated with exact exchange, and the short-range part of the interaction is treated with appropriate DFT functionals.
|
||||
|
||||
The Range-separated Kohn-Sham in an SCF and therefore is based on the :ref:`module_scf_utils` structure.
|
||||
|
||||
The definition of the Fock matrix is in :file:`kohn_sham_rs fock_matrix_rs_ks.irp.f`
|
||||
|
||||
|
||||
.. seealso::
|
||||
For a more detailed description of the |SCF| structure,
|
||||
see the documentation of the :ref:`module_scf_utils` module.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
.. option:: energy
|
||||
|
||||
Energy range separated hybrid
|
||||
|
||||
|
||||
|
||||
Programs
|
||||
--------
|
||||
|
||||
* :ref:`rs_ks_scf`
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
.. c:var:: ao_potential_alpha_xc
|
||||
|
||||
|
||||
File : :file:`pot_functionals.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: ao_potential_alpha_xc (ao_num,ao_num)
|
||||
double precision, allocatable :: ao_potential_beta_xc (ao_num,ao_num)
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`potential_c_alpha_ao`
|
||||
* :c:data:`potential_x_alpha_ao`
|
||||
* :c:data:`potential_xc_alpha_ao`
|
||||
* :c:data:`same_xc_func`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`fock_matrix_ao_alpha`
|
||||
* :c:data:`rs_ks_energy`
|
||||
|
||||
|
||||
.. c:var:: ao_potential_beta_xc
|
||||
|
||||
|
||||
File : :file:`pot_functionals.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: ao_potential_alpha_xc (ao_num,ao_num)
|
||||
double precision, allocatable :: ao_potential_beta_xc (ao_num,ao_num)
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`potential_c_alpha_ao`
|
||||
* :c:data:`potential_x_alpha_ao`
|
||||
* :c:data:`potential_xc_alpha_ao`
|
||||
* :c:data:`same_xc_func`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`fock_matrix_ao_alpha`
|
||||
* :c:data:`rs_ks_energy`
|
||||
|
||||
|
||||
.. c:var:: e_correlation_dft
|
||||
|
||||
|
||||
File : :file:`pot_functionals.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision :: e_correlation_dft
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`energy_c`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`extra_e_contrib_density`
|
||||
* :c:data:`rs_ks_energy`
|
||||
|
||||
|
||||
.. c:var:: e_exchange_dft
|
||||
|
||||
|
||||
File : :file:`pot_functionals.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision :: e_exchange_dft
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`energy_x`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`extra_e_contrib_density`
|
||||
* :c:data:`rs_ks_energy`
|
||||
|
||||
|
||||
.. c:var:: fock_matrix_alpha_no_xc_ao
|
||||
|
||||
|
||||
File : :file:`fock_matrix_rs_ks.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: fock_matrix_alpha_no_xc_ao (ao_num,ao_num)
|
||||
double precision, allocatable :: fock_matrix_beta_no_xc_ao (ao_num,ao_num)
|
||||
|
||||
|
||||
Mono electronic an Coulomb matrix in ao basis set
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_one_e_integrals`
|
||||
* :c:data:`ao_two_e_integral_alpha`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`fock_matrix_ao_alpha`
|
||||
|
||||
|
||||
.. c:var:: fock_matrix_beta_no_xc_ao
|
||||
|
||||
|
||||
File : :file:`fock_matrix_rs_ks.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: fock_matrix_alpha_no_xc_ao (ao_num,ao_num)
|
||||
double precision, allocatable :: fock_matrix_beta_no_xc_ao (ao_num,ao_num)
|
||||
|
||||
|
||||
Mono electronic an Coulomb matrix in ao basis set
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_one_e_integrals`
|
||||
* :c:data:`ao_two_e_integral_alpha`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`fock_matrix_ao_alpha`
|
||||
|
||||
|
||||
.. c:var:: fock_matrix_energy
|
||||
|
||||
|
||||
File : :file:`rs_ks_energy.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision :: rs_ks_energy
|
||||
double precision :: two_e_energy
|
||||
double precision :: one_e_energy
|
||||
double precision :: fock_matrix_energy
|
||||
double precision :: trace_potential_xc
|
||||
|
||||
|
||||
Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_one_e_integrals`
|
||||
* :c:data:`ao_potential_alpha_xc`
|
||||
* :c:data:`ao_two_e_integral_alpha`
|
||||
* :c:data:`e_correlation_dft`
|
||||
* :c:data:`e_exchange_dft`
|
||||
* :c:data:`fock_matrix_ao_alpha`
|
||||
* :c:data:`nuclear_repulsion`
|
||||
* :c:data:`scf_density_matrix_ao_alpha`
|
||||
* :c:data:`scf_density_matrix_ao_beta`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`extra_e_contrib_density`
|
||||
|
||||
|
||||
.. c:var:: one_e_energy
|
||||
|
||||
|
||||
File : :file:`rs_ks_energy.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision :: rs_ks_energy
|
||||
double precision :: two_e_energy
|
||||
double precision :: one_e_energy
|
||||
double precision :: fock_matrix_energy
|
||||
double precision :: trace_potential_xc
|
||||
|
||||
|
||||
Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_one_e_integrals`
|
||||
* :c:data:`ao_potential_alpha_xc`
|
||||
* :c:data:`ao_two_e_integral_alpha`
|
||||
* :c:data:`e_correlation_dft`
|
||||
* :c:data:`e_exchange_dft`
|
||||
* :c:data:`fock_matrix_ao_alpha`
|
||||
* :c:data:`nuclear_repulsion`
|
||||
* :c:data:`scf_density_matrix_ao_alpha`
|
||||
* :c:data:`scf_density_matrix_ao_beta`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`extra_e_contrib_density`
|
||||
|
||||
|
||||
.. c:var:: rs_ks_energy
|
||||
|
||||
|
||||
File : :file:`rs_ks_energy.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision :: rs_ks_energy
|
||||
double precision :: two_e_energy
|
||||
double precision :: one_e_energy
|
||||
double precision :: fock_matrix_energy
|
||||
double precision :: trace_potential_xc
|
||||
|
||||
|
||||
Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_one_e_integrals`
|
||||
* :c:data:`ao_potential_alpha_xc`
|
||||
* :c:data:`ao_two_e_integral_alpha`
|
||||
* :c:data:`e_correlation_dft`
|
||||
* :c:data:`e_exchange_dft`
|
||||
* :c:data:`fock_matrix_ao_alpha`
|
||||
* :c:data:`nuclear_repulsion`
|
||||
* :c:data:`scf_density_matrix_ao_alpha`
|
||||
* :c:data:`scf_density_matrix_ao_beta`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`extra_e_contrib_density`
|
||||
|
||||
|
||||
.. c:var:: trace_potential_xc
|
||||
|
||||
|
||||
File : :file:`rs_ks_energy.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision :: rs_ks_energy
|
||||
double precision :: two_e_energy
|
||||
double precision :: one_e_energy
|
||||
double precision :: fock_matrix_energy
|
||||
double precision :: trace_potential_xc
|
||||
|
||||
|
||||
Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_one_e_integrals`
|
||||
* :c:data:`ao_potential_alpha_xc`
|
||||
* :c:data:`ao_two_e_integral_alpha`
|
||||
* :c:data:`e_correlation_dft`
|
||||
* :c:data:`e_exchange_dft`
|
||||
* :c:data:`fock_matrix_ao_alpha`
|
||||
* :c:data:`nuclear_repulsion`
|
||||
* :c:data:`scf_density_matrix_ao_alpha`
|
||||
* :c:data:`scf_density_matrix_ao_beta`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`extra_e_contrib_density`
|
||||
|
||||
|
||||
.. c:var:: two_e_energy
|
||||
|
||||
|
||||
File : :file:`rs_ks_energy.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision :: rs_ks_energy
|
||||
double precision :: two_e_energy
|
||||
double precision :: one_e_energy
|
||||
double precision :: fock_matrix_energy
|
||||
double precision :: trace_potential_xc
|
||||
|
||||
|
||||
Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_one_e_integrals`
|
||||
* :c:data:`ao_potential_alpha_xc`
|
||||
* :c:data:`ao_two_e_integral_alpha`
|
||||
* :c:data:`e_correlation_dft`
|
||||
* :c:data:`e_exchange_dft`
|
||||
* :c:data:`fock_matrix_ao_alpha`
|
||||
* :c:data:`nuclear_repulsion`
|
||||
* :c:data:`scf_density_matrix_ao_alpha`
|
||||
* :c:data:`scf_density_matrix_ao_beta`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`extra_e_contrib_density`
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
.. c:function:: check_coherence_functional:
|
||||
|
||||
|
||||
File : :file:`rs_ks_scf.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine check_coherence_functional
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`exchange_functional`
|
||||
* :c:data:`correlation_functional`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`rs_ks_scf`
|
||||
|
||||
|
|
@ -0,0 +1,815 @@
|
|||
.. _module_mo_basis:
|
||||
|
||||
.. program:: mo_basis
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
========
|
||||
mo_basis
|
||||
========
|
||||
|
||||
Molecular orbitals are expressed as
|
||||
|
||||
.. math::
|
||||
|
||||
\phi_k({\bf r}) = \sum_i C_{ik} \chi_k({\bf r})
|
||||
|
||||
|
||||
where :math:`\chi_k` are *normalized* atomic basis functions.
|
||||
|
||||
The current set of |MOs| has a label `mo_label`.
|
||||
When the orbitals are modified, the label should also be updated to keep
|
||||
everything consistent.
|
||||
|
||||
When saving the |MOs|, the :file:`mo_basis` directory of the |EZFIO| database
|
||||
is copied in the :file:`save` directory, named by the current `mo_label`. All
|
||||
this is done with the script named :file:`save_current_mos.sh` in the
|
||||
:file:`$QP_ROOT/scripts` directory.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
.. option:: mo_num
|
||||
|
||||
Total number of |MOs|
|
||||
|
||||
|
||||
.. option:: mo_coef
|
||||
|
||||
Coefficient of the i-th |AO| on the j-th |MO|
|
||||
|
||||
|
||||
.. option:: mo_label
|
||||
|
||||
Label characterizing the MOS (Local, Canonical, Natural, *etc*)
|
||||
|
||||
|
||||
.. option:: mo_occ
|
||||
|
||||
|MO| occupation numbers
|
||||
|
||||
|
||||
.. option:: mo_class
|
||||
|
||||
[ Core | Inactive | Active | Virtual | Deleted ], as defined by :ref:`qp_set_mo_class`
|
||||
|
||||
|
||||
.. option:: ao_md5
|
||||
|
||||
MD5 checksum characterizing the |AO| basis set.
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
.. c:var:: mo_coef
|
||||
|
||||
|
||||
File : :file:`mo_basis/mos.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: mo_coef (ao_num,mo_num)
|
||||
|
||||
|
||||
Molecular orbital coefficients on |AO| basis set
|
||||
|
||||
mo_coef(i,j) = coefficient of the i-th |AO| on the jth mo
|
||||
|
||||
mo_label : Label characterizing the MOS (local, canonical, natural, etc)
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_ortho_canonical_coef`
|
||||
* :c:data:`ezfio_filename`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`mpi_master`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`eigenvectors_fock_matrix_mo`
|
||||
* :c:data:`fock_matrix_mo_alpha`
|
||||
* :c:data:`fock_matrix_mo_beta`
|
||||
* :c:data:`fps_spf_matrix_mo`
|
||||
* :c:data:`mo_coef_in_ao_ortho_basis`
|
||||
* :c:data:`mo_coef_transp`
|
||||
* :c:data:`mo_dipole_x`
|
||||
* :c:data:`mo_integrals_n_e`
|
||||
* :c:data:`mo_integrals_n_e_per_atom`
|
||||
* :c:data:`mo_kinetic_integrals`
|
||||
* :c:data:`mo_overlap`
|
||||
* :c:data:`mo_pseudo_integrals`
|
||||
* :c:data:`mo_spread_x`
|
||||
* :c:data:`mo_two_e_int_erf_jj_from_ao`
|
||||
* :c:data:`mo_two_e_integral_jj_from_ao`
|
||||
* :c:data:`mo_two_e_integrals_erf_in_map`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
||||
* :c:data:`one_e_dm_ao_alpha`
|
||||
* :c:data:`one_e_spin_density_ao`
|
||||
* :c:data:`psi_det`
|
||||
* :c:data:`s_mo_coef`
|
||||
* :c:data:`scf_density_matrix_ao_alpha`
|
||||
* :c:data:`scf_density_matrix_ao_beta`
|
||||
|
||||
|
||||
.. c:var:: mo_coef_begin_iteration
|
||||
|
||||
|
||||
File : :file:`mo_basis/track_orb.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: mo_coef_begin_iteration (ao_num,mo_num)
|
||||
|
||||
|
||||
Void provider to store the coefficients of the |MO| basis at the beginning of the SCF iteration
|
||||
|
||||
Usefull to track some orbitals
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
|
||||
|
||||
.. c:var:: mo_coef_in_ao_ortho_basis
|
||||
|
||||
|
||||
File : :file:`mo_basis/mos.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: mo_coef_in_ao_ortho_basis (ao_num,mo_num)
|
||||
|
||||
|
||||
|MO| coefficients in orthogonalized |AO| basis
|
||||
|
||||
:math:`C^{-1}.C_{mo}`
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_ortho_canonical_coef_inv`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
|
||||
|
||||
.. c:var:: mo_coef_transp
|
||||
|
||||
|
||||
File : :file:`mo_basis/mos.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: mo_coef_transp (mo_num,ao_num)
|
||||
|
||||
|
||||
|MO| coefficients on |AO| basis set
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mo_two_e_int_erf_jj_from_ao`
|
||||
* :c:data:`mo_two_e_integral_jj_from_ao`
|
||||
* :c:data:`mo_two_e_integrals_erf_in_map`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
||||
|
||||
|
||||
.. c:var:: mo_label
|
||||
|
||||
|
||||
File : :file:`mo_basis/mos.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
character*(64) :: mo_label
|
||||
|
||||
|
||||
|MO| coefficients on |AO| basis set
|
||||
|
||||
mo_coef(i,j) = coefficient of the i-th |AO| on the j-th |MO|
|
||||
|
||||
mo_label : Label characterizing the |MOs| (local, canonical, natural, etc)
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ezfio_filename`
|
||||
* :c:data:`mpi_master`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`psi_coef`
|
||||
* :c:data:`psi_det`
|
||||
|
||||
|
||||
.. c:var:: mo_num
|
||||
|
||||
|
||||
File : :file:`mo_basis/mos.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer :: mo_num
|
||||
|
||||
|
||||
Number of MOs
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_ortho_canonical_coef`
|
||||
* :c:data:`ezfio_filename`
|
||||
* :c:data:`mpi_master`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_ortho_canonical_nucl_elec_integrals`
|
||||
* :c:data:`ao_ortho_lowdin_nucl_elec_integrals`
|
||||
* :c:data:`big_array_coulomb_integrals`
|
||||
* :c:data:`core_fock_operator`
|
||||
* :c:data:`core_fock_operator_erf`
|
||||
* :c:data:`data_one_e_dm_alpha_mo`
|
||||
* :c:data:`data_one_e_dm_beta_mo`
|
||||
* :c:data:`eigenvectors_fock_matrix_mo`
|
||||
* :c:data:`fock_matrix_ao`
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`fock_matrix_mo_alpha`
|
||||
* :c:data:`fock_matrix_mo_beta`
|
||||
* :c:data:`fock_operator_closed_shell_ref_bitmask`
|
||||
* :c:data:`fock_wee_closed_shell`
|
||||
* :c:data:`fps_spf_matrix_mo`
|
||||
* :c:data:`full_ijkl_bitmask`
|
||||
* :c:data:`int_erf_3_index`
|
||||
* :c:data:`list_core_inact_act`
|
||||
* :c:data:`list_inact`
|
||||
* :c:data:`mo_class`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_coef_begin_iteration`
|
||||
* :c:data:`mo_coef_in_ao_ortho_basis`
|
||||
* :c:data:`mo_coef_transp`
|
||||
* :c:data:`mo_dipole_x`
|
||||
* :c:data:`mo_integrals_cache_min`
|
||||
* :c:data:`mo_integrals_erf_cache_min`
|
||||
* :c:data:`mo_integrals_erf_map`
|
||||
* :c:data:`mo_integrals_map`
|
||||
* :c:data:`mo_integrals_n_e`
|
||||
* :c:data:`mo_integrals_n_e_per_atom`
|
||||
* :c:data:`mo_kinetic_integrals`
|
||||
* :c:data:`mo_occ`
|
||||
* :c:data:`mo_one_e_integrals`
|
||||
* :c:data:`mo_overlap`
|
||||
* :c:data:`mo_pseudo_integrals`
|
||||
* :c:data:`mo_spread_x`
|
||||
* :c:data:`mo_two_e_int_erf_jj`
|
||||
* :c:data:`mo_two_e_int_erf_jj_from_ao`
|
||||
* :c:data:`mo_two_e_integral_jj_from_ao`
|
||||
* :c:data:`mo_two_e_integrals_erf_in_map`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`mo_two_e_integrals_jj`
|
||||
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
||||
* :c:data:`n_core_orb`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`one_e_dm_ao_alpha`
|
||||
* :c:data:`one_e_dm_dagger_mo_spin_index`
|
||||
* :c:data:`one_e_dm_mo`
|
||||
* :c:data:`one_e_dm_mo_alpha`
|
||||
* :c:data:`one_e_dm_mo_alpha_average`
|
||||
* :c:data:`one_e_dm_mo_diff`
|
||||
* :c:data:`one_e_dm_mo_spin_index`
|
||||
* :c:data:`one_e_spin_density_ao`
|
||||
* :c:data:`one_e_spin_density_mo`
|
||||
* :c:data:`psi_energy_h_core`
|
||||
* :c:data:`s_mo_coef`
|
||||
* :c:data:`singles_alpha_csc_idx`
|
||||
* :c:data:`singles_beta_csc_idx`
|
||||
|
||||
|
||||
.. c:var:: mo_occ
|
||||
|
||||
|
||||
File : :file:`mo_basis/mos.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: mo_occ (mo_num)
|
||||
|
||||
|
||||
|MO| occupation numbers
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`elec_alpha_num`
|
||||
* :c:data:`elec_beta_num`
|
||||
* :c:data:`ezfio_filename`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`mpi_master`
|
||||
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
.. c:function:: ao_ortho_cano_to_ao:
|
||||
|
||||
|
||||
File : :file:`mo_basis/mos.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine ao_ortho_cano_to_ao(A_ao,LDA_ao,A,LDA)
|
||||
|
||||
|
||||
Transform A from the |AO| basis to the orthogonal |AO| basis
|
||||
|
||||
$C^{-1}.A_{ao}.C^{\dagger-1}$
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_ortho_canonical_coef_inv`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`dgemm`
|
||||
|
||||
|
||||
.. c:function:: ao_to_mo:
|
||||
|
||||
|
||||
File : :file:`mo_basis/mos.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine ao_to_mo(A_ao,LDA_ao,A_mo,LDA_mo)
|
||||
|
||||
|
||||
Transform A from the |AO| basis to the |MO| basis
|
||||
|
||||
$C^\dagger.A_{ao}.C$
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`mo_coef`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`fock_matrix_mo_alpha`
|
||||
* :c:data:`fock_matrix_mo_beta`
|
||||
* :c:data:`fps_spf_matrix_mo`
|
||||
* :c:data:`mo_dipole_x`
|
||||
* :c:data:`mo_integrals_n_e`
|
||||
* :c:data:`mo_integrals_n_e_per_atom`
|
||||
* :c:data:`mo_kinetic_integrals`
|
||||
* :c:data:`mo_pseudo_integrals`
|
||||
* :c:data:`mo_spread_x`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`dgemm`
|
||||
|
||||
|
||||
.. c:function:: give_all_mos_and_grad_and_lapl_at_r:
|
||||
|
||||
|
||||
File : :file:`mo_basis/mos_in_r.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine give_all_mos_and_grad_and_lapl_at_r(r,mos_array,mos_grad_array,mos_lapl_array)
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`mo_coef`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`give_all_aos_and_grad_and_lapl_at_r`
|
||||
|
||||
|
||||
.. c:function:: give_all_mos_and_grad_at_r:
|
||||
|
||||
|
||||
File : :file:`mo_basis/mos_in_r.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine give_all_mos_and_grad_at_r(r,mos_array,mos_grad_array)
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`mo_coef`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`give_all_aos_and_grad_at_r`
|
||||
|
||||
|
||||
.. c:function:: give_all_mos_at_r:
|
||||
|
||||
|
||||
File : :file:`mo_basis/mos_in_r.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine give_all_mos_at_r(r,mos_array)
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`mo_coef_transp`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`dgemv`
|
||||
* :c:func:`give_all_aos_at_r`
|
||||
|
||||
|
||||
.. c:function:: initialize_mo_coef_begin_iteration:
|
||||
|
||||
|
||||
File : :file:`mo_basis/track_orb.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine initialize_mo_coef_begin_iteration
|
||||
|
||||
|
||||
|
||||
Initialize :c:data:`mo_coef_begin_iteration` to the current :c:data:`mo_coef`
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mo_coef_begin_iteration`
|
||||
* :c:data:`mo_coef`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`damping_scf`
|
||||
* :c:func:`roothaan_hall_scf`
|
||||
|
||||
|
||||
.. c:function:: mix_mo_jk:
|
||||
|
||||
|
||||
File : :file:`mo_basis/mos.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine mix_mo_jk(j,k)
|
||||
|
||||
|
||||
Rotates the j-th |MO| with the k-th |MO| to give two new |MOs| that are
|
||||
|
||||
* $+ = \frac{1}{\sqrt{2}} ( | j\rangle + | k\rangle)$
|
||||
|
||||
* $- = \frac{1}{\sqrt{2}} ( | j\rangle - | k\rangle)$
|
||||
|
||||
by convention, the '+' |MO| is in the lowest index (min(j,k))
|
||||
by convention, the '-' |MO| is in the highest index (max(j,k))
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`mo_coef`
|
||||
|
||||
|
||||
.. c:function:: mo_as_eigvectors_of_mo_matrix:
|
||||
|
||||
|
||||
File : :file:`mo_basis/utils.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine mo_as_eigvectors_of_mo_matrix(matrix,n,m,label,sign,output)
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mo_label`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`mo_coef`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`create_guess`
|
||||
* :c:func:`damping_scf`
|
||||
* :c:func:`hcore_guess`
|
||||
* :c:func:`roothaan_hall_scf`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`dgemm`
|
||||
* :c:func:`lapack_diag`
|
||||
* :c:func:`write_time`
|
||||
|
||||
|
||||
.. c:function:: mo_as_svd_vectors_of_mo_matrix:
|
||||
|
||||
|
||||
File : :file:`mo_basis/utils.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine mo_as_svd_vectors_of_mo_matrix(matrix,lda,m,n,label)
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mo_label`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`mo_coef`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`dgemm`
|
||||
* :c:func:`svd`
|
||||
* :c:func:`write_time`
|
||||
|
||||
|
||||
.. c:function:: mo_as_svd_vectors_of_mo_matrix_eig:
|
||||
|
||||
|
||||
File : :file:`mo_basis/utils.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine mo_as_svd_vectors_of_mo_matrix_eig(matrix,lda,m,n,eig,label)
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mo_label`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`mo_coef`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`set_natural_mos`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`dgemm`
|
||||
* :c:func:`svd`
|
||||
* :c:func:`write_time`
|
||||
|
||||
|
||||
.. c:function:: reorder_core_orb:
|
||||
|
||||
|
||||
File : :file:`mo_basis/track_orb.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine reorder_core_orb
|
||||
|
||||
|
||||
routines that takes the current :c:data:`mo_coef` and reorder the core orbitals (see :c:data:`list_core` and :c:data:`n_core_orb`) according to the overlap with :c:data:`mo_coef_begin_iteration`
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`mo_coef_begin_iteration`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`ao_overlap`
|
||||
* :c:data:`n_core_orb`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`list_inact`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`damping_scf`
|
||||
* :c:func:`roothaan_hall_scf`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`dsort`
|
||||
|
||||
|
||||
.. c:function:: save_mos:
|
||||
|
||||
|
||||
File : :file:`mo_basis/utils.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine save_mos
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mo_occ`
|
||||
* :c:data:`ao_md5`
|
||||
* :c:data:`ezfio_filename`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`mo_label`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`damping_scf`
|
||||
* :c:func:`hcore_guess`
|
||||
* :c:func:`huckel_guess`
|
||||
* :c:func:`roothaan_hall_scf`
|
||||
* :c:func:`save_natural_mos`
|
||||
* :c:func:`save_ortho_mos`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`ezfio_set_mo_basis_ao_md5`
|
||||
* :c:func:`ezfio_set_mo_basis_mo_coef`
|
||||
* :c:func:`ezfio_set_mo_basis_mo_label`
|
||||
* :c:func:`ezfio_set_mo_basis_mo_num`
|
||||
* :c:func:`ezfio_set_mo_basis_mo_occ`
|
||||
* :c:func:`system`
|
||||
|
||||
|
||||
.. c:function:: save_mos_truncated:
|
||||
|
||||
|
||||
File : :file:`mo_basis/utils.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine save_mos_truncated(n)
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mo_occ`
|
||||
* :c:data:`ao_md5`
|
||||
* :c:data:`ezfio_filename`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`mo_label`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`ezfio_set_mo_basis_ao_md5`
|
||||
* :c:func:`ezfio_set_mo_basis_mo_coef`
|
||||
* :c:func:`ezfio_set_mo_basis_mo_label`
|
||||
* :c:func:`ezfio_set_mo_basis_mo_num`
|
||||
* :c:func:`ezfio_set_mo_basis_mo_occ`
|
||||
* :c:func:`system`
|
||||
|
||||
|
|
@ -0,0 +1,160 @@
|
|||
.. _module_mo_guess:
|
||||
|
||||
.. program:: mo_guess
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
========
|
||||
mo_guess
|
||||
========
|
||||
|
||||
Guess for |MOs|.
|
||||
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
.. c:var:: ao_ortho_canonical_nucl_elec_integrals
|
||||
|
||||
|
||||
File : :file:`mo_guess/pot_mo_ortho_canonical_ints.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: ao_ortho_canonical_nucl_elec_integrals (mo_num,mo_num)
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_integrals_n_e`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_ortho_canonical_coef`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
|
||||
|
||||
.. c:var:: ao_ortho_lowdin_coef
|
||||
|
||||
|
||||
File : :file:`mo_guess/mo_ortho_lowdin.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: ao_ortho_lowdin_coef (ao_num,ao_num)
|
||||
|
||||
|
||||
matrix of the coefficients of the mos generated by the
|
||||
orthonormalization by the S^{-1/2} canonical transformation of the aos
|
||||
ao_ortho_lowdin_coef(i,j) = coefficient of the ith ao on the jth ao_ortho_lowdin orbital
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_overlap`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_ortho_lowdin_nucl_elec_integrals`
|
||||
* :c:data:`ao_ortho_lowdin_overlap`
|
||||
|
||||
|
||||
.. c:var:: ao_ortho_lowdin_nucl_elec_integrals
|
||||
|
||||
|
||||
File : :file:`mo_guess/pot_mo_ortho_lowdin_ints.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: ao_ortho_lowdin_nucl_elec_integrals (mo_num,mo_num)
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_integrals_n_e`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_ortho_lowdin_coef`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
|
||||
|
||||
.. c:var:: ao_ortho_lowdin_overlap
|
||||
|
||||
|
||||
File : :file:`mo_guess/mo_ortho_lowdin.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: ao_ortho_lowdin_overlap (ao_num,ao_num)
|
||||
|
||||
|
||||
overlap matrix of the ao_ortho_lowdin
|
||||
supposed to be the Identity
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_ortho_lowdin_coef`
|
||||
* :c:data:`ao_overlap`
|
||||
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
.. c:function:: hcore_guess:
|
||||
|
||||
|
||||
File : :file:`mo_guess/h_core_guess_routine.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine hcore_guess
|
||||
|
||||
|
||||
Produce `H_core` MO orbital
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mo_label`
|
||||
* :c:data:`mo_one_e_integrals`
|
||||
* :c:data:`mo_coef`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`mo_as_eigvectors_of_mo_matrix`
|
||||
* :c:func:`save_mos`
|
||||
|
||||
Touches:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_label`
|
||||
|
||||
|
|
@ -0,0 +1,571 @@
|
|||
.. _module_mo_one_e_ints:
|
||||
|
||||
.. program:: mo_one_e_ints
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
==================
|
||||
mo_one_e_integrals
|
||||
==================
|
||||
|
||||
All the one-electron integrals in |MO| basis are defined here.
|
||||
|
||||
The most important providers for usual quantum-chemistry calculation are:
|
||||
|
||||
* `mo_kinetic_integrals` which are the kinetic operator integrals on the |AO| basis (see :file:`kin_mo_ints.irp.f`)
|
||||
* `mo_integrals_n_e` which are the nuclear-elctron operator integrals on the |AO| basis (see :file:`pot_mo_ints.irp.f`)
|
||||
* `mo_one_e_integrals` which are the the h_core operator integrals on the |AO| basis (see :file:`mo_mono_ints.irp.f`)
|
||||
|
||||
Note that you can find other interesting integrals related to the position operator in :file:`spread_dipole_mo.irp.f`.
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
.. option:: mo_integrals_e_n
|
||||
|
||||
Nucleus-electron integrals in |MO| basis set
|
||||
|
||||
|
||||
.. option:: io_mo_integrals_e_n
|
||||
|
||||
Read/Write |MO| electron-nucleus attraction integrals from/to disk [ Write | Read | None ]
|
||||
|
||||
Default: None
|
||||
|
||||
.. option:: mo_integrals_kinetic
|
||||
|
||||
Kinetic energy integrals in |MO| basis set
|
||||
|
||||
|
||||
.. option:: io_mo_integrals_kinetic
|
||||
|
||||
Read/Write |MO| one-electron kinetic integrals from/to disk [ Write | Read | None ]
|
||||
|
||||
Default: None
|
||||
|
||||
.. option:: mo_integrals_pseudo
|
||||
|
||||
Pseudopotential integrals in |MO| basis set
|
||||
|
||||
|
||||
.. option:: io_mo_integrals_pseudo
|
||||
|
||||
Read/Write |MO| pseudopotential integrals from/to disk [ Write | Read | None ]
|
||||
|
||||
Default: None
|
||||
|
||||
.. option:: mo_one_e_integrals
|
||||
|
||||
One-electron integrals in |MO| basis set
|
||||
|
||||
|
||||
.. option:: io_mo_one_e_integrals
|
||||
|
||||
Read/Write |MO| one-electron integrals from/to disk [ Write | Read | None ]
|
||||
|
||||
Default: None
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
.. c:var:: mo_dipole_x
|
||||
|
||||
|
||||
File : :file:`mo_one_e_ints/spread_dipole_mo.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: mo_dipole_x (mo_num,mo_num)
|
||||
double precision, allocatable :: mo_dipole_y (mo_num,mo_num)
|
||||
double precision, allocatable :: mo_dipole_z (mo_num,mo_num)
|
||||
|
||||
|
||||
array of the integrals of MO_i * x MO_j
|
||||
array of the integrals of MO_i * y MO_j
|
||||
array of the integrals of MO_i * z MO_j
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_dipole_x`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
|
||||
|
||||
.. c:var:: mo_dipole_y
|
||||
|
||||
|
||||
File : :file:`mo_one_e_ints/spread_dipole_mo.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: mo_dipole_x (mo_num,mo_num)
|
||||
double precision, allocatable :: mo_dipole_y (mo_num,mo_num)
|
||||
double precision, allocatable :: mo_dipole_z (mo_num,mo_num)
|
||||
|
||||
|
||||
array of the integrals of MO_i * x MO_j
|
||||
array of the integrals of MO_i * y MO_j
|
||||
array of the integrals of MO_i * z MO_j
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_dipole_x`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
|
||||
|
||||
.. c:var:: mo_dipole_z
|
||||
|
||||
|
||||
File : :file:`mo_one_e_ints/spread_dipole_mo.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: mo_dipole_x (mo_num,mo_num)
|
||||
double precision, allocatable :: mo_dipole_y (mo_num,mo_num)
|
||||
double precision, allocatable :: mo_dipole_z (mo_num,mo_num)
|
||||
|
||||
|
||||
array of the integrals of MO_i * x MO_j
|
||||
array of the integrals of MO_i * y MO_j
|
||||
array of the integrals of MO_i * z MO_j
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_dipole_x`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
|
||||
|
||||
.. c:var:: mo_integrals_n_e
|
||||
|
||||
|
||||
File : :file:`mo_one_e_ints/pot_mo_ints.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: mo_integrals_n_e (mo_num,mo_num)
|
||||
|
||||
|
||||
Nucleus-electron interaction on the |MO| basis
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_integrals_n_e`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`read_mo_integrals_e_n`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mo_one_e_integrals`
|
||||
* :c:data:`ref_bitmask_energy`
|
||||
|
||||
|
||||
.. c:var:: mo_integrals_n_e_per_atom
|
||||
|
||||
|
||||
File : :file:`mo_one_e_ints/pot_mo_ints.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: mo_integrals_n_e_per_atom (mo_num,mo_num,nucl_num)
|
||||
|
||||
|
||||
mo_integrals_n_e_per_atom(i,j,k) =
|
||||
:math:`\langle \phi_i| -\frac{1}{|r-R_k|} | \phi_j \rangle` .
|
||||
where R_k is the coordinate of the k-th nucleus.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_integrals_n_e_per_atom`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`nucl_num`
|
||||
|
||||
|
||||
|
||||
.. c:var:: mo_kinetic_integrals
|
||||
|
||||
|
||||
File : :file:`mo_one_e_ints/kin_mo_ints.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: mo_kinetic_integrals (mo_num,mo_num)
|
||||
|
||||
|
||||
Kinetic energy integrals in the MO basis
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_kinetic_integrals`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`read_mo_integrals_kinetic`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mo_one_e_integrals`
|
||||
* :c:data:`ref_bitmask_energy`
|
||||
|
||||
|
||||
.. c:var:: mo_one_e_integrals
|
||||
|
||||
|
||||
File : :file:`mo_one_e_ints/mo_one_e_ints.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: mo_one_e_integrals (mo_num,mo_num)
|
||||
|
||||
|
||||
array of the one-electron Hamiltonian on the |MO| basis :
|
||||
sum of the kinetic and nuclear electronic potentials (and pseudo potential if needed)
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`do_pseudo`
|
||||
* :c:data:`mo_integrals_n_e`
|
||||
* :c:data:`mo_kinetic_integrals`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`mo_pseudo_integrals`
|
||||
* :c:data:`read_mo_one_e_integrals`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`core_energy`
|
||||
* :c:data:`core_energy_erf`
|
||||
* :c:data:`fock_operator_closed_shell_ref_bitmask`
|
||||
* :c:data:`psi_energy_h_core`
|
||||
* :c:data:`ref_bitmask_energy`
|
||||
|
||||
|
||||
.. c:var:: mo_overlap
|
||||
|
||||
|
||||
File : :file:`mo_one_e_ints/mo_overlap.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: mo_overlap (mo_num,mo_num)
|
||||
|
||||
|
||||
Provider to check that the MOs are indeed orthonormal.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_overlap`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
|
||||
|
||||
.. c:var:: mo_pseudo_integrals
|
||||
|
||||
|
||||
File : :file:`mo_one_e_ints/pot_mo_pseudo_ints.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: mo_pseudo_integrals (mo_num,mo_num)
|
||||
|
||||
|
||||
Pseudopotential integrals in |MO| basis
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_pseudo_integrals`
|
||||
* :c:data:`do_pseudo`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`read_mo_integrals_pseudo`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mo_one_e_integrals`
|
||||
|
||||
|
||||
.. c:var:: mo_spread_x
|
||||
|
||||
|
||||
File : :file:`mo_one_e_ints/spread_dipole_mo.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: mo_spread_x (mo_num,mo_num)
|
||||
double precision, allocatable :: mo_spread_y (mo_num,mo_num)
|
||||
double precision, allocatable :: mo_spread_z (mo_num,mo_num)
|
||||
|
||||
|
||||
array of the integrals of MO_i * x^2 MO_j
|
||||
array of the integrals of MO_i * y^2 MO_j
|
||||
array of the integrals of MO_i * z^2 MO_j
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_spread_x`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
|
||||
|
||||
.. c:var:: mo_spread_y
|
||||
|
||||
|
||||
File : :file:`mo_one_e_ints/spread_dipole_mo.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: mo_spread_x (mo_num,mo_num)
|
||||
double precision, allocatable :: mo_spread_y (mo_num,mo_num)
|
||||
double precision, allocatable :: mo_spread_z (mo_num,mo_num)
|
||||
|
||||
|
||||
array of the integrals of MO_i * x^2 MO_j
|
||||
array of the integrals of MO_i * y^2 MO_j
|
||||
array of the integrals of MO_i * z^2 MO_j
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_spread_x`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
|
||||
|
||||
.. c:var:: mo_spread_z
|
||||
|
||||
|
||||
File : :file:`mo_one_e_ints/spread_dipole_mo.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: mo_spread_x (mo_num,mo_num)
|
||||
double precision, allocatable :: mo_spread_y (mo_num,mo_num)
|
||||
double precision, allocatable :: mo_spread_z (mo_num,mo_num)
|
||||
|
||||
|
||||
array of the integrals of MO_i * x^2 MO_j
|
||||
array of the integrals of MO_i * y^2 MO_j
|
||||
array of the integrals of MO_i * z^2 MO_j
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_spread_x`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
|
||||
|
||||
.. c:var:: s_mo_coef
|
||||
|
||||
|
||||
File : :file:`mo_one_e_ints/ao_to_mo.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: s_mo_coef (ao_num,mo_num)
|
||||
|
||||
|
||||
Product S.C where S is the overlap matrix in the AO basis and C the mo_coef matrix.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_overlap`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`fock_matrix_ao`
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
.. c:function:: mo_to_ao:
|
||||
|
||||
|
||||
File : :file:`mo_one_e_ints/ao_to_mo.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine mo_to_ao(A_mo,LDA_mo,A_ao,LDA_ao)
|
||||
|
||||
|
||||
Transform A from the MO basis to the AO basis
|
||||
|
||||
$(S.C).A_{mo}.(S.C)^\dagger$
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`s_mo_coef`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`fock_matrix_ao`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`dgemm`
|
||||
|
||||
|
||||
.. c:function:: mo_to_ao_no_overlap:
|
||||
|
||||
|
||||
File : :file:`mo_one_e_ints/ao_to_mo.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine mo_to_ao_no_overlap(A_mo,LDA_mo,A_ao,LDA_ao)
|
||||
|
||||
|
||||
$C.A_{mo}.C^\dagger$
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`mo_coef`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`dgemm`
|
||||
|
||||
|
||||
.. c:function:: orthonormalize_mos:
|
||||
|
||||
|
||||
File : :file:`mo_one_e_ints/orthonormalize.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine orthonormalize_mos
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mo_label`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`mo_overlap`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`mo_coef`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`save_ortho_mos`
|
||||
* :c:func:`scf`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`ortho_lowdin`
|
||||
|
||||
Touches:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_label`
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
|
|
@ -0,0 +1,294 @@
|
|||
.. _module_mpi:
|
||||
|
||||
.. program:: mpi
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
===
|
||||
mpi
|
||||
===
|
||||
|
||||
Contains all the functions and providers for parallelization with |MPI|.
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
.. c:var:: mpi_initialized
|
||||
|
||||
|
||||
File : :file:`mpi/mpi.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
logical :: mpi_initialized
|
||||
|
||||
|
||||
Always true. Initialized MPI
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ezfio_filename`
|
||||
|
||||
|
||||
.. c:var:: mpi_master
|
||||
|
||||
|
||||
File : :file:`mpi/mpi.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
logical :: mpi_master
|
||||
|
||||
|
||||
If true, rank is zero
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mpi_rank`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_cartesian`
|
||||
* :c:data:`ao_coef`
|
||||
* :c:data:`ao_expo`
|
||||
* :c:data:`ao_integrals_threshold`
|
||||
* :c:data:`ao_md5`
|
||||
* :c:data:`ao_nucl`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_power`
|
||||
* :c:data:`ao_prim_num`
|
||||
* :c:data:`ao_two_e_integrals_in_map`
|
||||
* :c:data:`cas_bitmask`
|
||||
* :c:data:`ci_energy`
|
||||
* :c:data:`correlation_energy_ratio_max`
|
||||
* :c:data:`data_energy_proj`
|
||||
* :c:data:`data_energy_var`
|
||||
* :c:data:`data_one_e_dm_alpha_mo`
|
||||
* :c:data:`data_one_e_dm_beta_mo`
|
||||
* :c:data:`davidson_sze_max`
|
||||
* :c:data:`disk_access_nuclear_repulsion`
|
||||
* :c:data:`disk_based_davidson`
|
||||
* :c:data:`distributed_davidson`
|
||||
* :c:data:`do_direct_integrals`
|
||||
* :c:data:`do_pseudo`
|
||||
* :c:data:`do_pt2`
|
||||
* :c:data:`elec_alpha_num`
|
||||
* :c:data:`elec_beta_num`
|
||||
* :c:data:`element_name`
|
||||
* :c:data:`energy_iterations`
|
||||
* :c:data:`frozen_orb_scf`
|
||||
* :c:data:`generators_bitmask`
|
||||
* :c:data:`generators_bitmask_restart`
|
||||
* :c:data:`h0_type`
|
||||
* :c:data:`io_ao_integrals_e_n`
|
||||
* :c:data:`io_ao_integrals_kinetic`
|
||||
* :c:data:`io_ao_integrals_overlap`
|
||||
* :c:data:`io_ao_integrals_pseudo`
|
||||
* :c:data:`io_ao_one_e_integrals`
|
||||
* :c:data:`io_ao_two_e_integrals`
|
||||
* :c:data:`io_ao_two_e_integrals_erf`
|
||||
* :c:data:`io_mo_integrals_e_n`
|
||||
* :c:data:`io_mo_integrals_kinetic`
|
||||
* :c:data:`io_mo_integrals_pseudo`
|
||||
* :c:data:`io_mo_one_e_integrals`
|
||||
* :c:data:`io_mo_two_e_integrals`
|
||||
* :c:data:`io_mo_two_e_integrals_erf`
|
||||
* :c:data:`level_shift`
|
||||
* :c:data:`max_dim_diis`
|
||||
* :c:data:`mo_class`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_guess_type`
|
||||
* :c:data:`mo_integrals_threshold`
|
||||
* :c:data:`mo_label`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`mo_occ`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`mu_erf`
|
||||
* :c:data:`n_cas_bitmask`
|
||||
* :c:data:`n_core_orb`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`n_det_generators`
|
||||
* :c:data:`n_det_iterations`
|
||||
* :c:data:`n_det_max`
|
||||
* :c:data:`n_det_max_full`
|
||||
* :c:data:`n_det_print_wf`
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`n_generators_bitmask`
|
||||
* :c:data:`n_generators_bitmask_restart`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`n_it_scf_max`
|
||||
* :c:data:`n_iter`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`n_states_diag`
|
||||
* :c:data:`no_ivvv_integrals`
|
||||
* :c:data:`no_vvv_integrals`
|
||||
* :c:data:`no_vvvv_integrals`
|
||||
* :c:data:`nthreads_davidson`
|
||||
* :c:data:`nthreads_pt2`
|
||||
* :c:data:`nucl_charge`
|
||||
* :c:data:`nucl_charge_remove`
|
||||
* :c:data:`nucl_coord`
|
||||
* :c:data:`nucl_label`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`nuclear_repulsion`
|
||||
* :c:data:`only_expected_s2`
|
||||
* :c:data:`pseudo_dz_k`
|
||||
* :c:data:`pseudo_dz_kl`
|
||||
* :c:data:`pseudo_grid_rmax`
|
||||
* :c:data:`pseudo_grid_size`
|
||||
* :c:data:`pseudo_klocmax`
|
||||
* :c:data:`pseudo_kmax`
|
||||
* :c:data:`pseudo_lmax`
|
||||
* :c:data:`pseudo_n_k`
|
||||
* :c:data:`pseudo_n_kl`
|
||||
* :c:data:`pseudo_v_k`
|
||||
* :c:data:`pseudo_v_kl`
|
||||
* :c:data:`psi_cas`
|
||||
* :c:data:`psi_coef`
|
||||
* :c:data:`psi_coef_max`
|
||||
* :c:data:`psi_det`
|
||||
* :c:data:`psi_det_alpha_unique`
|
||||
* :c:data:`psi_det_beta_unique`
|
||||
* :c:data:`psi_det_size`
|
||||
* :c:data:`pt2_e0_denominator`
|
||||
* :c:data:`pt2_f`
|
||||
* :c:data:`pt2_iterations`
|
||||
* :c:data:`pt2_max`
|
||||
* :c:data:`pt2_n_teeth`
|
||||
* :c:data:`pt2_relative_error`
|
||||
* :c:data:`qp_max_mem`
|
||||
* :c:data:`read_wf`
|
||||
* :c:data:`s2_eig`
|
||||
* :c:data:`scf_algorithm`
|
||||
* :c:data:`state_following`
|
||||
* :c:data:`target_energy`
|
||||
* :c:data:`thresh_scf`
|
||||
* :c:data:`threshold_davidson`
|
||||
* :c:data:`threshold_diis`
|
||||
* :c:data:`threshold_generators`
|
||||
* :c:data:`used_weight`
|
||||
* :c:data:`variance_max`
|
||||
|
||||
|
||||
.. c:var:: mpi_rank
|
||||
|
||||
|
||||
File : :file:`mpi/mpi.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer :: mpi_rank
|
||||
integer :: mpi_size
|
||||
|
||||
|
||||
Rank of MPI process and number of MPI processes
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mpi_master`
|
||||
|
||||
|
||||
.. c:var:: mpi_size
|
||||
|
||||
|
||||
File : :file:`mpi/mpi.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer :: mpi_rank
|
||||
integer :: mpi_size
|
||||
|
||||
|
||||
Rank of MPI process and number of MPI processes
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mpi_master`
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
.. c:function:: broadcast_chunks_double:
|
||||
|
||||
|
||||
File : :file:`mpi/mpi.irp.f_template_97`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine broadcast_chunks_double(A, LDA)
|
||||
|
||||
|
||||
Broadcast with chunks of ~2GB
|
||||
|
||||
|
||||
.. c:function:: broadcast_chunks_integer:
|
||||
|
||||
|
||||
File : :file:`mpi/mpi.irp.f_template_97`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine broadcast_chunks_integer(A, LDA)
|
||||
|
||||
|
||||
Broadcast with chunks of ~2GB
|
||||
|
||||
|
||||
.. c:function:: broadcast_chunks_integer8:
|
||||
|
||||
|
||||
File : :file:`mpi/mpi.irp.f_template_97`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine broadcast_chunks_integer8(A, LDA)
|
||||
|
||||
|
||||
Broadcast with chunks of ~2GB
|
||||
|
||||
|
||||
.. c:function:: mpi_print:
|
||||
|
||||
|
||||
File : :file:`mpi/mpi.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine mpi_print(string)
|
||||
|
||||
|
||||
Print string to stdout if the MPI rank is zero.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mpi_master`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`run_slave_main`
|
||||
|
||||
|
|
@ -0,0 +1,666 @@
|
|||
.. _module_nuclei:
|
||||
|
||||
.. program:: nuclei
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
======
|
||||
nuclei
|
||||
======
|
||||
|
||||
This module contains data relative to the nuclei (coordinates, charge,
|
||||
nuclear repulsion energy, etc).
|
||||
The coordinates are expressed in atomic units.
|
||||
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
.. option:: nucl_num
|
||||
|
||||
Number of nuclei
|
||||
|
||||
|
||||
.. option:: nucl_label
|
||||
|
||||
Nuclear labels
|
||||
|
||||
|
||||
.. option:: nucl_charge
|
||||
|
||||
Nuclear charges
|
||||
|
||||
|
||||
.. option:: nucl_coord
|
||||
|
||||
Nuclear coordinates in the format (:, {x,y,z})
|
||||
|
||||
|
||||
.. option:: disk_access_nuclear_repulsion
|
||||
|
||||
Read/Write Nuclear Repulsion from/to disk [ Write | Read | None ]
|
||||
|
||||
Default: None
|
||||
|
||||
.. option:: nuclear_repulsion
|
||||
|
||||
Nuclear repulsion (Computed automaticaly or Read in the |EZFIO|)
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
.. c:var:: center_of_mass
|
||||
|
||||
|
||||
File : :file:`nuclei/nuclei.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: center_of_mass (3)
|
||||
|
||||
|
||||
Center of mass of the molecule
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`element_name`
|
||||
* :c:data:`nucl_charge`
|
||||
* :c:data:`nucl_coord`
|
||||
* :c:data:`nucl_num`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`inertia_tensor`
|
||||
|
||||
|
||||
.. c:var:: element_mass
|
||||
|
||||
|
||||
File : :file:`nuclei/nuclei.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
character*(4), allocatable :: element_name (0:127)
|
||||
double precision, allocatable :: element_mass (0:127)
|
||||
|
||||
|
||||
Array of the name of element, sorted by nuclear charge (integer)
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mpi_master`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`center_of_mass`
|
||||
* :c:data:`inertia_tensor`
|
||||
|
||||
|
||||
.. c:var:: element_name
|
||||
|
||||
|
||||
File : :file:`nuclei/nuclei.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
character*(4), allocatable :: element_name (0:127)
|
||||
double precision, allocatable :: element_mass (0:127)
|
||||
|
||||
|
||||
Array of the name of element, sorted by nuclear charge (integer)
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mpi_master`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`center_of_mass`
|
||||
* :c:data:`inertia_tensor`
|
||||
|
||||
|
||||
.. c:var:: inertia_tensor
|
||||
|
||||
|
||||
File : :file:`nuclei/inertia.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: inertia_tensor (3,3)
|
||||
|
||||
|
||||
Inertia tensor
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`center_of_mass`
|
||||
* :c:data:`element_name`
|
||||
* :c:data:`nucl_charge`
|
||||
* :c:data:`nucl_coord`
|
||||
* :c:data:`nucl_num`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`inertia_tensor_eigenvectors`
|
||||
|
||||
|
||||
.. c:var:: inertia_tensor_eigenvalues
|
||||
|
||||
|
||||
File : :file:`nuclei/inertia.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: inertia_tensor_eigenvectors (3,3)
|
||||
double precision, allocatable :: inertia_tensor_eigenvalues (3)
|
||||
|
||||
|
||||
Eigenvectors/eigenvalues of the inertia_tensor. Used to find normal orientation.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`inertia_tensor`
|
||||
|
||||
|
||||
|
||||
.. c:var:: inertia_tensor_eigenvectors
|
||||
|
||||
|
||||
File : :file:`nuclei/inertia.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: inertia_tensor_eigenvectors (3,3)
|
||||
double precision, allocatable :: inertia_tensor_eigenvalues (3)
|
||||
|
||||
|
||||
Eigenvectors/eigenvalues of the inertia_tensor. Used to find normal orientation.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`inertia_tensor`
|
||||
|
||||
|
||||
|
||||
.. c:var:: nucl_coord
|
||||
|
||||
|
||||
File : :file:`nuclei/nuclei.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: nucl_coord (nucl_num,3)
|
||||
|
||||
|
||||
Nuclear coordinates in the format (:, {x,y,z})
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ezfio_filename`
|
||||
* :c:data:`mpi_master`
|
||||
* :c:data:`nucl_charge`
|
||||
* :c:data:`nucl_label`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`output_wall_time_0`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_deriv2_x`
|
||||
* :c:data:`ao_deriv_1_x`
|
||||
* :c:data:`ao_dipole_x`
|
||||
* :c:data:`ao_integrals_n_e`
|
||||
* :c:data:`ao_integrals_n_e_per_atom`
|
||||
* :c:data:`ao_overlap`
|
||||
* :c:data:`ao_overlap_abs`
|
||||
* :c:data:`ao_pseudo_integrals_local`
|
||||
* :c:data:`ao_pseudo_integrals_non_local`
|
||||
* :c:data:`ao_spread_x`
|
||||
* :c:data:`ao_two_e_integral_alpha`
|
||||
* :c:data:`ao_two_e_integral_erf_schwartz`
|
||||
* :c:data:`ao_two_e_integral_schwartz`
|
||||
* :c:data:`ao_two_e_integrals_erf_in_map`
|
||||
* :c:data:`ao_two_e_integrals_in_map`
|
||||
* :c:data:`center_of_mass`
|
||||
* :c:data:`inertia_tensor`
|
||||
* :c:data:`nucl_coord_transp`
|
||||
* :c:data:`nucl_dist_2`
|
||||
* :c:data:`nuclear_repulsion`
|
||||
|
||||
|
||||
.. c:var:: nucl_coord_transp
|
||||
|
||||
|
||||
File : :file:`nuclei/nuclei.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: nucl_coord_transp (3,nucl_num)
|
||||
|
||||
|
||||
Transposed array of nucl_coord
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`nucl_coord`
|
||||
* :c:data:`nucl_num`
|
||||
|
||||
|
||||
|
||||
.. c:var:: nucl_dist
|
||||
|
||||
|
||||
File : :file:`nuclei/nuclei.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: nucl_dist_2 (nucl_num,nucl_num)
|
||||
double precision, allocatable :: nucl_dist_vec_x (nucl_num,nucl_num)
|
||||
double precision, allocatable :: nucl_dist_vec_y (nucl_num,nucl_num)
|
||||
double precision, allocatable :: nucl_dist_vec_z (nucl_num,nucl_num)
|
||||
double precision, allocatable :: nucl_dist (nucl_num,nucl_num)
|
||||
|
||||
|
||||
nucl_dist : Nucleus-nucleus distances
|
||||
nucl_dist_2 : Nucleus-nucleus distances squared
|
||||
nucl_dist_vec : Nucleus-nucleus distances vectors
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`nucl_coord`
|
||||
* :c:data:`nucl_num`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`nucl_dist_inv`
|
||||
|
||||
|
||||
.. c:var:: nucl_dist_2
|
||||
|
||||
|
||||
File : :file:`nuclei/nuclei.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: nucl_dist_2 (nucl_num,nucl_num)
|
||||
double precision, allocatable :: nucl_dist_vec_x (nucl_num,nucl_num)
|
||||
double precision, allocatable :: nucl_dist_vec_y (nucl_num,nucl_num)
|
||||
double precision, allocatable :: nucl_dist_vec_z (nucl_num,nucl_num)
|
||||
double precision, allocatable :: nucl_dist (nucl_num,nucl_num)
|
||||
|
||||
|
||||
nucl_dist : Nucleus-nucleus distances
|
||||
nucl_dist_2 : Nucleus-nucleus distances squared
|
||||
nucl_dist_vec : Nucleus-nucleus distances vectors
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`nucl_coord`
|
||||
* :c:data:`nucl_num`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`nucl_dist_inv`
|
||||
|
||||
|
||||
.. c:var:: nucl_dist_inv
|
||||
|
||||
|
||||
File : :file:`nuclei/nuclei.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: nucl_dist_inv (nucl_num,nucl_num)
|
||||
|
||||
|
||||
Inverse of the distance between nucleus I and nucleus J
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`nucl_dist_2`
|
||||
* :c:data:`nucl_num`
|
||||
|
||||
|
||||
|
||||
.. c:var:: nucl_dist_vec_x
|
||||
|
||||
|
||||
File : :file:`nuclei/nuclei.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: nucl_dist_2 (nucl_num,nucl_num)
|
||||
double precision, allocatable :: nucl_dist_vec_x (nucl_num,nucl_num)
|
||||
double precision, allocatable :: nucl_dist_vec_y (nucl_num,nucl_num)
|
||||
double precision, allocatable :: nucl_dist_vec_z (nucl_num,nucl_num)
|
||||
double precision, allocatable :: nucl_dist (nucl_num,nucl_num)
|
||||
|
||||
|
||||
nucl_dist : Nucleus-nucleus distances
|
||||
nucl_dist_2 : Nucleus-nucleus distances squared
|
||||
nucl_dist_vec : Nucleus-nucleus distances vectors
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`nucl_coord`
|
||||
* :c:data:`nucl_num`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`nucl_dist_inv`
|
||||
|
||||
|
||||
.. c:var:: nucl_dist_vec_y
|
||||
|
||||
|
||||
File : :file:`nuclei/nuclei.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: nucl_dist_2 (nucl_num,nucl_num)
|
||||
double precision, allocatable :: nucl_dist_vec_x (nucl_num,nucl_num)
|
||||
double precision, allocatable :: nucl_dist_vec_y (nucl_num,nucl_num)
|
||||
double precision, allocatable :: nucl_dist_vec_z (nucl_num,nucl_num)
|
||||
double precision, allocatable :: nucl_dist (nucl_num,nucl_num)
|
||||
|
||||
|
||||
nucl_dist : Nucleus-nucleus distances
|
||||
nucl_dist_2 : Nucleus-nucleus distances squared
|
||||
nucl_dist_vec : Nucleus-nucleus distances vectors
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`nucl_coord`
|
||||
* :c:data:`nucl_num`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`nucl_dist_inv`
|
||||
|
||||
|
||||
.. c:var:: nucl_dist_vec_z
|
||||
|
||||
|
||||
File : :file:`nuclei/nuclei.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: nucl_dist_2 (nucl_num,nucl_num)
|
||||
double precision, allocatable :: nucl_dist_vec_x (nucl_num,nucl_num)
|
||||
double precision, allocatable :: nucl_dist_vec_y (nucl_num,nucl_num)
|
||||
double precision, allocatable :: nucl_dist_vec_z (nucl_num,nucl_num)
|
||||
double precision, allocatable :: nucl_dist (nucl_num,nucl_num)
|
||||
|
||||
|
||||
nucl_dist : Nucleus-nucleus distances
|
||||
nucl_dist_2 : Nucleus-nucleus distances squared
|
||||
nucl_dist_vec : Nucleus-nucleus distances vectors
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`nucl_coord`
|
||||
* :c:data:`nucl_num`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`nucl_dist_inv`
|
||||
|
||||
|
||||
.. c:var:: nuclear_repulsion
|
||||
|
||||
|
||||
File : :file:`nuclei/nuclei.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision :: nuclear_repulsion
|
||||
|
||||
|
||||
Nuclear repulsion energy
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`disk_access_nuclear_repulsion`
|
||||
* :c:data:`mpi_master`
|
||||
* :c:data:`nucl_charge`
|
||||
* :c:data:`nucl_coord`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`output_wall_time_0`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ci_energy`
|
||||
* :c:data:`core_energy`
|
||||
* :c:data:`core_energy_erf`
|
||||
* :c:data:`hf_energy`
|
||||
* :c:data:`psi_energy_with_nucl_rep`
|
||||
* :c:data:`pt2_e0_denominator`
|
||||
* :c:data:`scf_energy`
|
||||
|
||||
|
||||
.. c:var:: slater_bragg_radii
|
||||
|
||||
|
||||
File : :file:`nuclei/atomic_radii.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: slater_bragg_radii (100)
|
||||
|
||||
|
||||
atomic radii in Angstrom defined in table I of JCP 41, 3199 (1964) Slater
|
||||
execpt for the Hydrogen atom where we took the value of Becke (1988, JCP)
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`slater_bragg_radii_per_atom`
|
||||
* :c:data:`slater_bragg_radii_ua`
|
||||
|
||||
|
||||
.. c:var:: slater_bragg_radii_per_atom
|
||||
|
||||
|
||||
File : :file:`nuclei/atomic_radii.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: slater_bragg_radii_per_atom (nucl_num)
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`nucl_charge`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`slater_bragg_radii`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`slater_bragg_type_inter_distance`
|
||||
|
||||
|
||||
.. c:var:: slater_bragg_radii_per_atom_ua
|
||||
|
||||
|
||||
File : :file:`nuclei/atomic_radii.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: slater_bragg_radii_per_atom_ua (nucl_num)
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`nucl_charge`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`slater_bragg_radii_ua`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`slater_bragg_type_inter_distance_ua`
|
||||
|
||||
|
||||
.. c:var:: slater_bragg_radii_ua
|
||||
|
||||
|
||||
File : :file:`nuclei/atomic_radii.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: slater_bragg_radii_ua (100)
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`slater_bragg_radii`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`slater_bragg_radii_per_atom_ua`
|
||||
|
||||
|
||||
.. c:var:: slater_bragg_type_inter_distance
|
||||
|
||||
|
||||
File : :file:`nuclei/atomic_radii.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: slater_bragg_type_inter_distance (nucl_num,nucl_num)
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`slater_bragg_radii_per_atom`
|
||||
|
||||
|
||||
|
||||
.. c:var:: slater_bragg_type_inter_distance_ua
|
||||
|
||||
|
||||
File : :file:`nuclei/atomic_radii.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: slater_bragg_type_inter_distance_ua (nucl_num,nucl_num)
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`slater_bragg_radii_per_atom_ua`
|
||||
|
||||
|
||||
|
|
@ -0,0 +1,981 @@
|
|||
.. _module_perturbation:
|
||||
|
||||
.. program:: perturbation
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
============
|
||||
perturbation
|
||||
============
|
||||
|
||||
|
||||
All subroutines in ``*.irp.f`` starting with `pt2_` in the current directory are
|
||||
perturbation computed using the routine `i_H_psi`. Other cases are not allowed.
|
||||
The arguments of the `pt2_` are always:
|
||||
|
||||
.. code-block:: fortran
|
||||
|
||||
subroutine pt2_...( &
|
||||
psi_ref, &
|
||||
psi_ref_coefs, &
|
||||
E_refs, &
|
||||
det_pert, &
|
||||
c_pert, &
|
||||
e_2_pert, &
|
||||
H_pert_diag, &
|
||||
Nint, &
|
||||
Ndet, &
|
||||
N_st )
|
||||
|
||||
|
||||
integer , intent(in) :: Nint,Ndet,N_st
|
||||
integer(bit_kind), intent(in) :: psi_ref(Nint,2,Ndet)
|
||||
double precision , intent(in) :: psi_ref_coefs(Ndet,N_st)
|
||||
double precision , intent(in) :: E_refs(N_st)
|
||||
integer(bit_kind), intent(in) :: det_pert(Nint,2)
|
||||
double precision , intent(out) :: c_pert(N_st),e_2_pert(N_st),H_pert_diag
|
||||
|
||||
|
||||
`psi_ref`
|
||||
bitstring of the determinants present in the various `N_st` states
|
||||
|
||||
`psi_ref_coefs`
|
||||
coefficients of the determinants on the various `N_st` states
|
||||
|
||||
`E_refs`
|
||||
Energy of the various `N_st` states
|
||||
|
||||
`det_pert`
|
||||
Perturber determinant
|
||||
|
||||
`c_pert`
|
||||
Perturbative coefficients for the various states
|
||||
|
||||
`e_2_pert`
|
||||
Perturbative energetic contribution for the various states
|
||||
|
||||
`H_pert_diag`
|
||||
Diagonal |H| matrix element of the perturber
|
||||
|
||||
`Nint`
|
||||
Should be equal to `N_int`
|
||||
|
||||
`Ndet`
|
||||
Number of determinants `i` in |Psi| on which we apply <det_pert | |H| | `i`>
|
||||
|
||||
`N_st`
|
||||
Number of states
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
.. option:: do_pt2
|
||||
|
||||
If `True`, compute the |PT2| contribution
|
||||
|
||||
Default: True
|
||||
|
||||
.. option:: pt2_max
|
||||
|
||||
The selection process stops when the largest |PT2| (for all the state) is lower than `pt2_max` in absolute value
|
||||
|
||||
Default: 0.0001
|
||||
|
||||
.. option:: variance_max
|
||||
|
||||
The selection process stops when the largest variance (for all the state) is lower than `variance_max` in absolute value
|
||||
|
||||
Default: 0.0
|
||||
|
||||
.. option:: pt2_relative_error
|
||||
|
||||
Stop stochastic |PT2| when the relative error is smaller than `pT2_relative_error`
|
||||
|
||||
Default: 0.002
|
||||
|
||||
.. option:: correlation_energy_ratio_max
|
||||
|
||||
The selection process stops at a fixed correlation ratio (useful for getting same accuracy between molecules). Defined as :math:`(E_{CI}-E_{HF})/(E_{CI}+E_{PT2} - E_{HF})`.
|
||||
|
||||
Default: 1.00
|
||||
|
||||
.. option:: h0_type
|
||||
|
||||
Type of denominator in PT2. [EN | SOP | HF]
|
||||
|
||||
Default: EN
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
.. c:var:: max_exc_pert
|
||||
|
||||
|
||||
File : :file:`perturbation/exc_max.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer :: max_exc_pert
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: selection_criterion
|
||||
|
||||
|
||||
File : :file:`perturbation/selection.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision :: selection_criterion
|
||||
double precision :: selection_criterion_min
|
||||
double precision :: selection_criterion_factor
|
||||
|
||||
|
||||
Threshold to select determinants. Set by selection routines.
|
||||
|
||||
|
||||
|
||||
.. c:var:: selection_criterion_factor
|
||||
|
||||
|
||||
File : :file:`perturbation/selection.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision :: selection_criterion
|
||||
double precision :: selection_criterion_min
|
||||
double precision :: selection_criterion_factor
|
||||
|
||||
|
||||
Threshold to select determinants. Set by selection routines.
|
||||
|
||||
|
||||
|
||||
.. c:var:: selection_criterion_min
|
||||
|
||||
|
||||
File : :file:`perturbation/selection.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision :: selection_criterion
|
||||
double precision :: selection_criterion_min
|
||||
double precision :: selection_criterion_factor
|
||||
|
||||
|
||||
Threshold to select determinants. Set by selection routines.
|
||||
|
||||
|
||||
|
||||
.. c:var:: var_pt2_ratio
|
||||
|
||||
|
||||
File : :file:`perturbation/var_pt2_ratio_provider.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision :: var_pt2_ratio
|
||||
|
||||
|
||||
The selection process stops when the energy ratio variational/(variational+PT2)
|
||||
is equal to var_pt2_ratio
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`correlation_energy_ratio_max`
|
||||
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
.. c:function:: fill_h_apply_buffer_selection:
|
||||
|
||||
|
||||
File : :file:`perturbation/selection.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine fill_H_apply_buffer_selection(n_selected,det_buffer,e_2_pert_buffer,coef_pert_buffer, N_st,Nint,iproc,select_max_out)
|
||||
|
||||
|
||||
Fill the H_apply buffer with determiants for the selection
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`selection_criterion`
|
||||
* :c:data:`h_apply_buffer_allocated`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`n_int`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`omp_set_lock`
|
||||
* :c:func:`omp_unset_lock`
|
||||
* :c:func:`resize_h_apply_buffer`
|
||||
|
||||
|
||||
.. c:function:: perturb_buffer_by_mono_dummy:
|
||||
|
||||
|
||||
File : :file:`perturbation/perturbation.irp.f_shell_13`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine perturb_buffer_by_mono_dummy(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
|
||||
|
||||
|
||||
Apply pertubration ``dummy`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`n_det_generators`
|
||||
* :c:data:`psi_det_generators`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`create_minilist`
|
||||
* :c:func:`create_minilist_find_previous`
|
||||
* :c:func:`pt2_dummy`
|
||||
|
||||
|
||||
.. c:function:: perturb_buffer_by_mono_epstein_nesbet:
|
||||
|
||||
|
||||
File : :file:`perturbation/perturbation.irp.f_shell_13`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine perturb_buffer_by_mono_epstein_nesbet(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
|
||||
|
||||
|
||||
Apply pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`n_det_generators`
|
||||
* :c:data:`psi_det_generators`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`create_minilist`
|
||||
* :c:func:`create_minilist_find_previous`
|
||||
* :c:func:`pt2_epstein_nesbet`
|
||||
|
||||
|
||||
.. c:function:: perturb_buffer_by_mono_epstein_nesbet_2x2:
|
||||
|
||||
|
||||
File : :file:`perturbation/perturbation.irp.f_shell_13`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine perturb_buffer_by_mono_epstein_nesbet_2x2(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
|
||||
|
||||
|
||||
Apply pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`n_det_generators`
|
||||
* :c:data:`psi_det_generators`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`create_minilist`
|
||||
* :c:func:`create_minilist_find_previous`
|
||||
* :c:func:`pt2_epstein_nesbet_2x2`
|
||||
|
||||
|
||||
.. c:function:: perturb_buffer_by_mono_epstein_nesbet_2x2_no_ci_diag:
|
||||
|
||||
|
||||
File : :file:`perturbation/perturbation.irp.f_shell_13`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine perturb_buffer_by_mono_epstein_nesbet_2x2_no_ci_diag(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
|
||||
|
||||
|
||||
Apply pertubration ``epstein_nesbet_2x2_no_ci_diag`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`n_det_generators`
|
||||
* :c:data:`psi_det_generators`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`create_minilist`
|
||||
* :c:func:`create_minilist_find_previous`
|
||||
* :c:func:`pt2_epstein_nesbet_2x2_no_ci_diag`
|
||||
|
||||
|
||||
.. c:function:: perturb_buffer_by_mono_moller_plesset:
|
||||
|
||||
|
||||
File : :file:`perturbation/perturbation.irp.f_shell_13`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine perturb_buffer_by_mono_moller_plesset(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
|
||||
|
||||
|
||||
Apply pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`n_det_generators`
|
||||
* :c:data:`psi_det_generators`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`create_minilist`
|
||||
* :c:func:`create_minilist_find_previous`
|
||||
* :c:func:`pt2_moller_plesset`
|
||||
|
||||
|
||||
.. c:function:: perturb_buffer_by_mono_qdpt:
|
||||
|
||||
|
||||
File : :file:`perturbation/perturbation.irp.f_shell_13`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine perturb_buffer_by_mono_qdpt(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
|
||||
|
||||
|
||||
Apply pertubration ``qdpt`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`n_det_generators`
|
||||
* :c:data:`psi_det_generators`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`create_minilist`
|
||||
* :c:func:`create_minilist_find_previous`
|
||||
* :c:func:`pt2_qdpt`
|
||||
|
||||
|
||||
.. c:function:: perturb_buffer_dummy:
|
||||
|
||||
|
||||
File : :file:`perturbation/perturbation.irp.f_shell_13`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine perturb_buffer_dummy(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
|
||||
|
||||
|
||||
Apply pertubration ``dummy`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`n_det_generators`
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`psi_det_generators`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`create_microlist`
|
||||
* :c:func:`create_minilist`
|
||||
* :c:func:`create_minilist_find_previous`
|
||||
* :c:func:`getmobiles`
|
||||
* :c:func:`pt2_dummy`
|
||||
|
||||
|
||||
.. c:function:: perturb_buffer_epstein_nesbet:
|
||||
|
||||
|
||||
File : :file:`perturbation/perturbation.irp.f_shell_13`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine perturb_buffer_epstein_nesbet(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
|
||||
|
||||
|
||||
Apply pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`n_det_generators`
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`psi_det_generators`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`create_microlist`
|
||||
* :c:func:`create_minilist`
|
||||
* :c:func:`create_minilist_find_previous`
|
||||
* :c:func:`getmobiles`
|
||||
* :c:func:`pt2_epstein_nesbet`
|
||||
|
||||
|
||||
.. c:function:: perturb_buffer_epstein_nesbet_2x2:
|
||||
|
||||
|
||||
File : :file:`perturbation/perturbation.irp.f_shell_13`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine perturb_buffer_epstein_nesbet_2x2(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
|
||||
|
||||
|
||||
Apply pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`n_det_generators`
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`psi_det_generators`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`create_microlist`
|
||||
* :c:func:`create_minilist`
|
||||
* :c:func:`create_minilist_find_previous`
|
||||
* :c:func:`getmobiles`
|
||||
* :c:func:`pt2_epstein_nesbet_2x2`
|
||||
|
||||
|
||||
.. c:function:: perturb_buffer_epstein_nesbet_2x2_no_ci_diag:
|
||||
|
||||
|
||||
File : :file:`perturbation/perturbation.irp.f_shell_13`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine perturb_buffer_epstein_nesbet_2x2_no_ci_diag(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
|
||||
|
||||
|
||||
Apply pertubration ``epstein_nesbet_2x2_no_ci_diag`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`n_det_generators`
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`psi_det_generators`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`create_microlist`
|
||||
* :c:func:`create_minilist`
|
||||
* :c:func:`create_minilist_find_previous`
|
||||
* :c:func:`getmobiles`
|
||||
* :c:func:`pt2_epstein_nesbet_2x2_no_ci_diag`
|
||||
|
||||
|
||||
.. c:function:: perturb_buffer_moller_plesset:
|
||||
|
||||
|
||||
File : :file:`perturbation/perturbation.irp.f_shell_13`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine perturb_buffer_moller_plesset(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
|
||||
|
||||
|
||||
Apply pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`n_det_generators`
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`psi_det_generators`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`create_microlist`
|
||||
* :c:func:`create_minilist`
|
||||
* :c:func:`create_minilist_find_previous`
|
||||
* :c:func:`getmobiles`
|
||||
* :c:func:`pt2_moller_plesset`
|
||||
|
||||
|
||||
.. c:function:: perturb_buffer_qdpt:
|
||||
|
||||
|
||||
File : :file:`perturbation/perturbation.irp.f_shell_13`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine perturb_buffer_qdpt(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
|
||||
|
||||
|
||||
Apply pertubration ``qdpt`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`n_det_generators`
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`psi_det_generators`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`create_microlist`
|
||||
* :c:func:`create_minilist`
|
||||
* :c:func:`create_minilist_find_previous`
|
||||
* :c:func:`getmobiles`
|
||||
* :c:func:`pt2_qdpt`
|
||||
|
||||
|
||||
.. c:function:: pt2_dummy:
|
||||
|
||||
|
||||
File : :file:`perturbation/pt2_equations.irp.f_template_305`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine pt2_dummy (electronic_energy,det_ref,det_pert,fock_diag_tmp,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist)
|
||||
|
||||
|
||||
Dummy perturbation to add all connected determinants.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`selection_criterion`
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`psi_selectors_size`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`perturb_buffer_by_mono_dummy`
|
||||
* :c:func:`perturb_buffer_dummy`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`i_h_psi_minilist`
|
||||
|
||||
|
||||
.. c:function:: pt2_epstein_nesbet:
|
||||
|
||||
|
||||
File : :file:`perturbation/pt2_equations.irp.f_template_305`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine pt2_epstein_nesbet (electronic_energy,det_ref,det_pert,fock_diag_tmp,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist)
|
||||
|
||||
|
||||
Compute the standard Epstein-Nesbet perturbative first order coefficient and
|
||||
second order energetic contribution for the various N_st states.
|
||||
|
||||
`c_pert(i)` = $\frac{\langle i|H|\alpha \rangle}{ E_n - \langle \alpha|H|\alpha \rangle }$.
|
||||
|
||||
`e_2_pert(i)` = $\frac{\langle i|H|\alpha \rangle^2}{ E_n - \langle \alpha|H|\alpha \rangle }$.
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`selection_criterion`
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`psi_selectors_size`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`perturb_buffer_by_mono_epstein_nesbet`
|
||||
* :c:func:`perturb_buffer_epstein_nesbet`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`i_h_psi_minilist`
|
||||
|
||||
|
||||
.. c:function:: pt2_epstein_nesbet_2x2:
|
||||
|
||||
|
||||
File : :file:`perturbation/pt2_equations.irp.f_template_305`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine pt2_epstein_nesbet_2x2 (electronic_energy,det_ref,det_pert,fock_diag_tmp,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist)
|
||||
|
||||
|
||||
Computes the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution
|
||||
for the various N_st states.
|
||||
|
||||
`e_2_pert(i)` = $\frac{1}{2} ( \langle \alpha|H|\alpha \rangle - E_n) - \sqrt{ (\langle \alpha|H|\alpha \rangle - E_n)^2 + 4 \langle i|H|\alpha \rangle^2 }$.
|
||||
|
||||
`c_pert(i)` = `e_2_pert(i)` $\times \frac{1}{ \langle i|H|\alpha \rangle}$.
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`psi_selectors_size`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`perturb_buffer_by_mono_epstein_nesbet_2x2`
|
||||
* :c:func:`perturb_buffer_epstein_nesbet_2x2`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`i_h_psi`
|
||||
|
||||
|
||||
.. c:function:: pt2_epstein_nesbet_2x2_no_ci_diag:
|
||||
|
||||
|
||||
File : :file:`perturbation/pt2_equations.irp.f_template_305`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine pt2_epstein_nesbet_2x2_no_ci_diag(electronic_energy,det_ref,det_pert,fock_diag_tmp,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist)
|
||||
|
||||
|
||||
compute the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution
|
||||
|
||||
for the various N_st states.
|
||||
|
||||
e_2_pert(i) = 0.5 * (( <det_pert|H|det_pert> - E(i) ) - sqrt( ( <det_pert|H|det_pert> - E(i)) ^2 + 4 <psi(i)|H|det_pert>^2 )
|
||||
|
||||
c_pert(i) = e_2_pert(i)/ <psi(i)|H|det_pert>
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`psi_selectors_size`
|
||||
* :c:data:`psi_energy`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`perturb_buffer_by_mono_epstein_nesbet_2x2_no_ci_diag`
|
||||
* :c:func:`perturb_buffer_epstein_nesbet_2x2_no_ci_diag`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`i_h_psi`
|
||||
|
||||
|
||||
.. c:function:: pt2_moller_plesset:
|
||||
|
||||
|
||||
File : :file:`perturbation/pt2_equations.irp.f_template_305`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine pt2_moller_plesset (electronic_energy,det_ref,det_pert,fock_diag_tmp,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist)
|
||||
|
||||
|
||||
Computes the standard Moller-Plesset perturbative first order coefficient and second
|
||||
order energetic contribution for the various N_st states.
|
||||
|
||||
`c_pert(i)` = $\frac{\langle i|H|\alpha \rangle}{\text{difference of orbital energies}}$.
|
||||
|
||||
`e_2_pert(i)` = $\frac{\langle i|H|\alpha \rangle^2}{\text{difference of orbital energies}}$.
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ref_bitmask`
|
||||
* :c:data:`psi_selectors_size`
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`fock_matrix_mo`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`perturb_buffer_by_mono_moller_plesset`
|
||||
* :c:func:`perturb_buffer_moller_plesset`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`decode_exc`
|
||||
* :c:func:`get_excitation`
|
||||
* :c:func:`i_h_psi_minilist`
|
||||
|
||||
|
||||
.. c:function:: pt2_qdpt:
|
||||
|
||||
|
||||
File : :file:`perturbation/pt2_equations.irp.f_template_305`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine pt2_qdpt (electronic_energy,det_ref,det_pert,fock_diag_tmp,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist)
|
||||
|
||||
|
||||
Computes the QDPT first order coefficient and second order energetic contribution
|
||||
for the various N_st states.
|
||||
|
||||
`c_pert(i)` = $\frac{\langle i|H|\alpha \rangle}{\langle i|H|i \rangle - \langle \alpha|H|\alpha \rangle}$.
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`selection_criterion`
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`psi_selectors_size`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`perturb_buffer_by_mono_qdpt`
|
||||
* :c:func:`perturb_buffer_qdpt`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`get_excitation_degree`
|
||||
* :c:func:`i_h_j`
|
||||
* :c:func:`i_h_psi_minilist`
|
||||
|
||||
|
||||
.. c:function:: remove_small_contributions:
|
||||
|
||||
|
||||
File : :file:`perturbation/selection.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine remove_small_contributions
|
||||
|
||||
|
||||
Remove determinants with small contributions. N_states is assumed to be
|
||||
provided.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`psi_coef`
|
||||
* :c:data:`selection_criterion`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`psi_det_size`
|
||||
* :c:data:`n_det_generators`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`psi_det_sorted`
|
||||
* :c:data:`psi_det`
|
||||
* :c:data:`psi_det_sorted`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`diagonalize_ci`
|
||||
* :c:func:`i_h_psi`
|
||||
* :c:func:`write_int`
|
||||
|
||||
Touches:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ci_electronic_energy`
|
||||
* :c:data:`ci_electronic_energy`
|
||||
* :c:data:`ci_energy`
|
||||
* :c:data:`ci_electronic_energy`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`psi_coef`
|
||||
* :c:data:`psi_det`
|
||||
* :c:data:`psi_energy`
|
||||
* :c:data:`psi_energy`
|
||||
|
||||
|
|
@ -0,0 +1,94 @@
|
|||
.. _module_pseudo:
|
||||
|
||||
.. program:: pseudo
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
======
|
||||
pseudo
|
||||
======
|
||||
|
||||
This module defines the |EZFIO| parameters of the effective core potentials.
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
.. option:: nucl_charge_remove
|
||||
|
||||
Nuclear charges removed per atom
|
||||
|
||||
|
||||
.. option:: pseudo_klocmax
|
||||
|
||||
Maximum value of k for the local component
|
||||
|
||||
|
||||
.. option:: pseudo_n_k
|
||||
|
||||
Number of gaussians in the local component
|
||||
|
||||
|
||||
.. option:: pseudo_v_k
|
||||
|
||||
Coefficients in the local component
|
||||
|
||||
|
||||
.. option:: pseudo_dz_k
|
||||
|
||||
Exponents in the local component
|
||||
|
||||
|
||||
.. option:: pseudo_lmax
|
||||
|
||||
Maximum angular momentum
|
||||
|
||||
|
||||
.. option:: pseudo_kmax
|
||||
|
||||
Maximum number of functions in the non-local component
|
||||
|
||||
|
||||
.. option:: pseudo_n_kl
|
||||
|
||||
Number of functions in the non-local component
|
||||
|
||||
|
||||
.. option:: pseudo_v_kl
|
||||
|
||||
Coefficients in the non-local component
|
||||
|
||||
|
||||
.. option:: pseudo_dz_kl
|
||||
|
||||
Exponents in the non-local component
|
||||
|
||||
|
||||
.. option:: do_pseudo
|
||||
|
||||
If `True`, pseudo-potentials are used.
|
||||
|
||||
Default: False
|
||||
|
||||
.. option:: pseudo_grid_size
|
||||
|
||||
Nb of points of the grid for the QMC interfaces
|
||||
|
||||
Default: 1000
|
||||
|
||||
.. option:: pseudo_grid_rmax
|
||||
|
||||
R_max of the QMC grid
|
||||
|
||||
Default: 10.0
|
||||
|
||||
.. option:: ao_pseudo_grid
|
||||
|
||||
Grid for the QMC interface
|
||||
|
||||
|
||||
.. option:: mo_pseudo_grid
|
||||
|
||||
Grid for the QMC interface
|
||||
|
||||
|
|
@ -0,0 +1,14 @@
|
|||
.. _module_psiref_cas:
|
||||
|
||||
.. program:: psiref_cas
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
==========
|
||||
psiref_cas
|
||||
==========
|
||||
|
||||
Reference wave function is defined as a |CAS| wave function.
|
||||
This module is required for |CAS-SD|, |MRPT| or |MRCC|.
|
||||
|
||||
|
||||
|
|
@ -0,0 +1,16 @@
|
|||
.. _module_psiref_utils:
|
||||
|
||||
.. program:: psiref_utils
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
============
|
||||
psiref_utils
|
||||
============
|
||||
|
||||
|
||||
Utilities related to the use of a reference wave function. This module
|
||||
needs to be loaded with any `psi_ref_*` module.
|
||||
|
||||
|
||||
|
||||
|
|
@ -0,0 +1,795 @@
|
|||
.. _module_scf_utils:
|
||||
|
||||
.. program:: scf_utils
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
=========
|
||||
scf_utils
|
||||
=========
|
||||
|
||||
|
||||
|
||||
The scf_utils module is an abstract module which contains the basics to perform *Restricted* SCF calculations (the
|
||||
spatial part of the |MOs| is common for alpha and beta spinorbitals) based on a single-determinant wave function.
|
||||
|
||||
This module does not produce any executable *and must not do*, but instead it contains everything one needs to perform an orbital optimization based on an Fock matrix.
|
||||
The ``scf_utils`` module is meant to be included in the :file:`NEED` of the various single determinant SCF procedures, such as ``hartree_fock`` or ``kohn_sham``, where a specific definition of the Fock matrix is given (see :file:`hartree_fock fock_matrix_hf.irp.f` for an example).
|
||||
|
||||
All SCF programs perform the following actions:
|
||||
|
||||
|
||||
#. Compute/Read all the one- and two-electron integrals, and store them in memory
|
||||
|
||||
#. Check in the |EZFIO| database if there is a set of |MOs|. If there is, it
|
||||
will read them as initial guess. Otherwise, it will create a guess.
|
||||
#. Perform the |SCF| iterations based on the definition of the Fock matrix
|
||||
|
||||
|
||||
The main keywords/options are:
|
||||
|
||||
* :option:`scf_utils thresh_scf`
|
||||
* :option:`scf_utils level_shift`
|
||||
|
||||
At each iteration, the |MOs| are saved in the |EZFIO| database. Hence, if the calculation
|
||||
crashes for any unexpected reason, the calculation can be restarted by running again
|
||||
the |SCF| with the same |EZFIO| database.
|
||||
|
||||
The `DIIS`_ algorithm is implemented, as well as the `level-shifting`_ method.
|
||||
If the |SCF| does not converge, try again with a higher value of :option:`level_shift`.
|
||||
|
||||
To start a calculation from scratch, the simplest way is to remove the
|
||||
``mo_basis`` directory from the |EZFIO| database, and run the |SCF| again.
|
||||
|
||||
.. _DIIS: https://en.wikipedia.org/w/index.php?title=DIIS
|
||||
.. _level-shifting: https://doi.org/10.1002/qua.560070407
|
||||
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
.. option:: max_dim_diis
|
||||
|
||||
Maximum size of the DIIS extrapolation procedure
|
||||
|
||||
Default: 15
|
||||
|
||||
.. option:: threshold_diis
|
||||
|
||||
Threshold on the convergence of the DIIS error vector during a Hartree-Fock calculation. If 0. is chosen, the square root of thresh_scf will be used.
|
||||
|
||||
Default: 0.
|
||||
|
||||
.. option:: thresh_scf
|
||||
|
||||
Threshold on the convergence of the Hartree Fock energy.
|
||||
|
||||
Default: 1.e-10
|
||||
|
||||
.. option:: n_it_scf_max
|
||||
|
||||
Maximum number of SCF iterations
|
||||
|
||||
Default: 500
|
||||
|
||||
.. option:: level_shift
|
||||
|
||||
Energy shift on the virtual MOs to improve SCF convergence
|
||||
|
||||
Default: 0.
|
||||
|
||||
.. option:: scf_algorithm
|
||||
|
||||
Type of SCF algorithm used. Possible choices are [ Simple | DIIS]
|
||||
|
||||
Default: DIIS
|
||||
|
||||
.. option:: mo_guess_type
|
||||
|
||||
Initial MO guess. Can be [ Huckel | HCore ]
|
||||
|
||||
Default: Huckel
|
||||
|
||||
.. option:: energy
|
||||
|
||||
Calculated HF energy
|
||||
|
||||
|
||||
.. option:: frozen_orb_scf
|
||||
|
||||
If true, leave untouched all the orbitals defined as core and optimize all the orbitals defined as active with qp_set_mo_class
|
||||
|
||||
Default: False
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
.. c:var:: eigenvalues_fock_matrix_ao
|
||||
|
||||
|
||||
File : :file:`scf_utils/diis.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: eigenvalues_fock_matrix_ao (AO_num)
|
||||
double precision, allocatable :: eigenvectors_fock_matrix_ao (AO_num,AO_num)
|
||||
|
||||
|
||||
Eigenvalues and eigenvectors of the Fock matrix over the AO basis
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`fock_matrix_ao`
|
||||
* :c:data:`s_half_inv`
|
||||
|
||||
|
||||
|
||||
.. c:var:: eigenvectors_fock_matrix_ao
|
||||
|
||||
|
||||
File : :file:`scf_utils/diis.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: eigenvalues_fock_matrix_ao (AO_num)
|
||||
double precision, allocatable :: eigenvectors_fock_matrix_ao (AO_num,AO_num)
|
||||
|
||||
|
||||
Eigenvalues and eigenvectors of the Fock matrix over the AO basis
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`fock_matrix_ao`
|
||||
* :c:data:`s_half_inv`
|
||||
|
||||
|
||||
|
||||
.. c:var:: eigenvectors_fock_matrix_mo
|
||||
|
||||
|
||||
File : :file:`scf_utils/diagonalize_fock.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: eigenvectors_fock_matrix_mo (ao_num,mo_num)
|
||||
|
||||
|
||||
Eigenvectors of the Fock matrix in the MO basis obtained with level shift.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`elec_alpha_num`
|
||||
* :c:data:`elec_beta_num`
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`frozen_orb_scf`
|
||||
* :c:data:`level_shift`
|
||||
* :c:data:`list_inact`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_core_orb`
|
||||
|
||||
|
||||
|
||||
.. c:function:: extrapolate_fock_matrix:
|
||||
|
||||
|
||||
File : :file:`scf_utils/roothaan_hall_scf.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine extrapolate_Fock_matrix( &
|
||||
error_matrix_DIIS,Fock_matrix_DIIS, &
|
||||
Fock_matrix_AO_,size_Fock_matrix_AO, &
|
||||
iteration_SCF,dim_DIIS &
|
||||
)
|
||||
|
||||
|
||||
Compute the extrapolated Fock matrix using the DIIS procedure
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`max_dim_diis`
|
||||
* :c:data:`ao_num`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`roothaan_hall_scf`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`dgemm`
|
||||
* :c:func:`dsysvx`
|
||||
|
||||
|
||||
.. c:var:: fock_matrix_ao
|
||||
|
||||
|
||||
File : :file:`scf_utils/fock_matrix.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: fock_matrix_ao (ao_num,ao_num)
|
||||
|
||||
|
||||
Fock matrix in AO basis set
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`elec_alpha_num`
|
||||
* :c:data:`elec_beta_num`
|
||||
* :c:data:`fock_matrix_ao_alpha`
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`frozen_orb_scf`
|
||||
* :c:data:`level_shift`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`s_mo_coef`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`eigenvalues_fock_matrix_ao`
|
||||
* :c:data:`fps_spf_matrix_ao`
|
||||
|
||||
|
||||
.. c:var:: fock_matrix_diag_mo
|
||||
|
||||
|
||||
File : :file:`scf_utils/fock_matrix.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: fock_matrix_mo (mo_num,mo_num)
|
||||
double precision, allocatable :: fock_matrix_diag_mo (mo_num)
|
||||
|
||||
|
||||
Fock matrix on the MO basis.
|
||||
For open shells, the ROHF Fock Matrix is ::
|
||||
|
||||
| F-K | F + K/2 | F |
|
||||
|---------------------------------|
|
||||
| F + K/2 | F | F - K/2 |
|
||||
|---------------------------------|
|
||||
| F | F - K/2 | F + K |
|
||||
|
||||
|
||||
F = 1/2 (Fa + Fb)
|
||||
|
||||
K = Fb - Fa
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`elec_alpha_num`
|
||||
* :c:data:`elec_beta_num`
|
||||
* :c:data:`fock_matrix_mo_alpha`
|
||||
* :c:data:`fock_matrix_mo_beta`
|
||||
* :c:data:`frozen_orb_scf`
|
||||
* :c:data:`list_inact`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_core_orb`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`eigenvectors_fock_matrix_mo`
|
||||
* :c:data:`fock_matrix_ao`
|
||||
|
||||
|
||||
.. c:var:: fock_matrix_mo
|
||||
|
||||
|
||||
File : :file:`scf_utils/fock_matrix.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: fock_matrix_mo (mo_num,mo_num)
|
||||
double precision, allocatable :: fock_matrix_diag_mo (mo_num)
|
||||
|
||||
|
||||
Fock matrix on the MO basis.
|
||||
For open shells, the ROHF Fock Matrix is ::
|
||||
|
||||
| F-K | F + K/2 | F |
|
||||
|---------------------------------|
|
||||
| F + K/2 | F | F - K/2 |
|
||||
|---------------------------------|
|
||||
| F | F - K/2 | F + K |
|
||||
|
||||
|
||||
F = 1/2 (Fa + Fb)
|
||||
|
||||
K = Fb - Fa
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`elec_alpha_num`
|
||||
* :c:data:`elec_beta_num`
|
||||
* :c:data:`fock_matrix_mo_alpha`
|
||||
* :c:data:`fock_matrix_mo_beta`
|
||||
* :c:data:`frozen_orb_scf`
|
||||
* :c:data:`list_inact`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_core_orb`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`eigenvectors_fock_matrix_mo`
|
||||
* :c:data:`fock_matrix_ao`
|
||||
|
||||
|
||||
.. c:var:: fock_matrix_mo_alpha
|
||||
|
||||
|
||||
File : :file:`scf_utils/fock_matrix.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: fock_matrix_mo_alpha (mo_num,mo_num)
|
||||
|
||||
|
||||
Fock matrix on the MO basis
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`fock_matrix_ao_alpha`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`fock_matrix_mo`
|
||||
|
||||
|
||||
.. c:var:: fock_matrix_mo_beta
|
||||
|
||||
|
||||
File : :file:`scf_utils/fock_matrix.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: fock_matrix_mo_beta (mo_num,mo_num)
|
||||
|
||||
|
||||
Fock matrix on the MO basis
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`fock_matrix_ao_alpha`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`fock_matrix_mo`
|
||||
|
||||
|
||||
.. c:var:: fps_spf_matrix_ao
|
||||
|
||||
|
||||
File : :file:`scf_utils/diis.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: fps_spf_matrix_ao (AO_num,AO_num)
|
||||
|
||||
|
||||
Commutator FPS - SPF
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_overlap`
|
||||
* :c:data:`fock_matrix_ao`
|
||||
* :c:data:`scf_density_matrix_ao`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`fps_spf_matrix_mo`
|
||||
|
||||
|
||||
.. c:var:: fps_spf_matrix_mo
|
||||
|
||||
|
||||
File : :file:`scf_utils/diis.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: fps_spf_matrix_mo (mo_num,mo_num)
|
||||
|
||||
|
||||
Commutator FPS - SPF in MO basis
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`fps_spf_matrix_ao`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
|
||||
|
||||
.. c:var:: scf_density_matrix_ao
|
||||
|
||||
|
||||
File : :file:`scf_utils/scf_density_matrix_ao.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: scf_density_matrix_ao (ao_num,ao_num)
|
||||
|
||||
|
||||
Sum of :math:`\alpha` and :math:`\beta` density matrices
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`elec_alpha_num`
|
||||
* :c:data:`elec_beta_num`
|
||||
* :c:data:`scf_density_matrix_ao_alpha`
|
||||
* :c:data:`scf_density_matrix_ao_beta`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`fps_spf_matrix_ao`
|
||||
|
||||
|
||||
.. c:var:: scf_density_matrix_ao_alpha
|
||||
|
||||
|
||||
File : :file:`scf_utils/scf_density_matrix_ao.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: scf_density_matrix_ao_alpha (ao_num,ao_num)
|
||||
|
||||
|
||||
:math:`C.C^t` over :math:`\alpha` MOs
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`elec_alpha_num`
|
||||
* :c:data:`mo_coef`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_two_e_integral_alpha`
|
||||
* :c:data:`hf_energy`
|
||||
* :c:data:`scf_density_matrix_ao`
|
||||
* :c:data:`scf_energy`
|
||||
|
||||
|
||||
.. c:var:: scf_density_matrix_ao_beta
|
||||
|
||||
|
||||
File : :file:`scf_utils/scf_density_matrix_ao.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: scf_density_matrix_ao_beta (ao_num,ao_num)
|
||||
|
||||
|
||||
:math:`C.C^t` over :math:`\beta` MOs
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`elec_beta_num`
|
||||
* :c:data:`mo_coef`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_two_e_integral_alpha`
|
||||
* :c:data:`hf_energy`
|
||||
* :c:data:`scf_density_matrix_ao`
|
||||
* :c:data:`scf_energy`
|
||||
|
||||
|
||||
.. c:var:: scf_energy
|
||||
|
||||
|
||||
File : :file:`scf_utils/fock_matrix.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision :: scf_energy
|
||||
|
||||
|
||||
Hartree-Fock energy
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_one_e_integrals`
|
||||
* :c:data:`extra_e_contrib_density`
|
||||
* :c:data:`fock_matrix_ao_alpha`
|
||||
* :c:data:`nuclear_repulsion`
|
||||
* :c:data:`scf_density_matrix_ao_alpha`
|
||||
* :c:data:`scf_density_matrix_ao_beta`
|
||||
|
||||
|
||||
|
||||
.. c:var:: threshold_diis_nonzero
|
||||
|
||||
|
||||
File : :file:`scf_utils/diis.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision :: threshold_diis_nonzero
|
||||
|
||||
|
||||
If threshold_DIIS is zero, choose sqrt(thresh_scf)
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`thresh_scf`
|
||||
* :c:data:`threshold_diis`
|
||||
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
.. c:function:: damping_scf:
|
||||
|
||||
|
||||
File : :file:`scf_utils/damping_scf.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine damping_SCF
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`eigenvectors_fock_matrix_mo`
|
||||
* :c:data:`scf_energy`
|
||||
* :c:data:`scf_density_matrix_ao_beta`
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`scf_density_matrix_ao_alpha`
|
||||
* :c:data:`fock_matrix_ao`
|
||||
* :c:data:`mo_label`
|
||||
* :c:data:`n_it_scf_max`
|
||||
* :c:data:`thresh_scf`
|
||||
* :c:data:`frozen_orb_scf`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`ezfio_set_hartree_fock_energy`
|
||||
* :c:func:`initialize_mo_coef_begin_iteration`
|
||||
* :c:func:`mo_as_eigvectors_of_mo_matrix`
|
||||
* :c:func:`reorder_core_orb`
|
||||
* :c:func:`save_mos`
|
||||
* :c:func:`write_double`
|
||||
* :c:func:`write_time`
|
||||
|
||||
Touches:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`scf_density_matrix_ao_alpha`
|
||||
* :c:data:`scf_density_matrix_ao_beta`
|
||||
* :c:data:`mo_coef`
|
||||
|
||||
|
||||
.. c:function:: huckel_guess:
|
||||
|
||||
|
||||
File : :file:`scf_utils/huckel.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine huckel_guess
|
||||
|
||||
|
||||
Build the MOs using the extended Huckel model
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_one_e_integrals`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`eigenvectors_fock_matrix_mo`
|
||||
* :c:data:`ao_overlap`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_two_e_integral_alpha`
|
||||
* :c:data:`fock_matrix_ao_alpha`
|
||||
* :c:data:`fock_matrix_ao_alpha`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`create_guess`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`save_mos`
|
||||
|
||||
Touches:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`fock_matrix_ao_alpha`
|
||||
* :c:data:`fock_matrix_ao_alpha`
|
||||
* :c:data:`mo_coef`
|
||||
|
||||
|
||||
.. c:function:: roothaan_hall_scf:
|
||||
|
||||
|
||||
File : :file:`scf_utils/roothaan_hall_scf.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine Roothaan_Hall_SCF
|
||||
|
||||
|
||||
Roothaan-Hall algorithm for SCF Hartree-Fock calculation
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`max_dim_diis`
|
||||
* :c:data:`mo_occ`
|
||||
* :c:data:`ao_md5`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`level_shift`
|
||||
* :c:data:`fps_spf_matrix_mo`
|
||||
* :c:data:`eigenvectors_fock_matrix_mo`
|
||||
* :c:data:`scf_energy`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`thresh_scf`
|
||||
* :c:data:`scf_algorithm`
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`fock_matrix_ao`
|
||||
* :c:data:`mo_label`
|
||||
* :c:data:`n_it_scf_max`
|
||||
* :c:data:`threshold_diis_nonzero`
|
||||
* :c:data:`frozen_orb_scf`
|
||||
* :c:data:`fock_matrix_ao_alpha`
|
||||
* :c:data:`fock_matrix_ao_alpha`
|
||||
* :c:data:`fps_spf_matrix_ao`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`run`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`extrapolate_fock_matrix`
|
||||
* :c:func:`initialize_mo_coef_begin_iteration`
|
||||
* :c:func:`mo_as_eigvectors_of_mo_matrix`
|
||||
* :c:func:`reorder_core_orb`
|
||||
* :c:func:`save_mos`
|
||||
* :c:func:`write_double`
|
||||
* :c:func:`write_time`
|
||||
|
||||
Touches:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`fock_matrix_ao_alpha`
|
||||
* :c:data:`fock_matrix_ao_alpha`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`level_shift`
|
||||
* :c:data:`mo_coef`
|
||||
|
||||
|
|
@ -0,0 +1,13 @@
|
|||
.. _module_selectors_cassd:
|
||||
|
||||
.. program:: selectors_cassd
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
===============
|
||||
selectors_cassd
|
||||
===============
|
||||
|
||||
Selectors for |CAS-SD| calculations. The selectors are defined as first the
|
||||
generators from :ref:`module_generators_cas`, and then the rest of the wave function.
|
||||
|
||||
|
|
@ -0,0 +1,152 @@
|
|||
.. _module_selectors_full:
|
||||
|
||||
.. program:: selectors_full
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
==============
|
||||
selectors_full
|
||||
==============
|
||||
|
||||
All the determinants are possible selectors. Only the largest contributions are kept, where
|
||||
a threshold is applied to the squared norm of the wave function, with the :option:`determinants
|
||||
threshold_selectors` flag.
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
.. c:var:: n_det_selectors
|
||||
|
||||
|
||||
File : :file:`selectors_full/selectors.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer :: n_det_selectors
|
||||
|
||||
|
||||
For Single reference wave functions, the number of selectors is 1 : the
|
||||
Hartree-Fock determinant
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mpi_master`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`n_det_generators`
|
||||
* :c:data:`output_wall_time_0`
|
||||
* :c:data:`psi_det_sorted`
|
||||
* :c:data:`threshold_selectors`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`coef_hf_selector`
|
||||
* :c:data:`exc_degree_per_selectors`
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`psi_selectors_coef_transp`
|
||||
* :c:data:`psi_selectors_diag_h_mat`
|
||||
|
||||
|
||||
.. c:var:: psi_selectors
|
||||
|
||||
|
||||
File : :file:`selectors_full/selectors.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer(bit_kind), allocatable :: psi_selectors (N_int,2,psi_selectors_size)
|
||||
double precision, allocatable :: psi_selectors_coef (psi_selectors_size,N_states)
|
||||
|
||||
|
||||
Determinants on which we apply <i|H|psi> for perturbation.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`psi_det_sorted`
|
||||
* :c:data:`psi_selectors_size`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`coef_hf_selector`
|
||||
* :c:data:`exc_degree_per_selectors`
|
||||
* :c:data:`psi_selectors_coef_transp`
|
||||
* :c:data:`psi_selectors_diag_h_mat`
|
||||
|
||||
|
||||
.. c:var:: psi_selectors_coef
|
||||
|
||||
|
||||
File : :file:`selectors_full/selectors.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer(bit_kind), allocatable :: psi_selectors (N_int,2,psi_selectors_size)
|
||||
double precision, allocatable :: psi_selectors_coef (psi_selectors_size,N_states)
|
||||
|
||||
|
||||
Determinants on which we apply <i|H|psi> for perturbation.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`psi_det_sorted`
|
||||
* :c:data:`psi_selectors_size`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`coef_hf_selector`
|
||||
* :c:data:`exc_degree_per_selectors`
|
||||
* :c:data:`psi_selectors_coef_transp`
|
||||
* :c:data:`psi_selectors_diag_h_mat`
|
||||
|
||||
|
||||
.. c:var:: threshold_selectors
|
||||
|
||||
|
||||
File : :file:`selectors_full/selectors.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision :: threshold_selectors
|
||||
|
||||
|
||||
Thresholds on selectors (fraction of the square of the norm)
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`threshold_generators`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_det_selectors`
|
||||
|
||||
|
|
@ -0,0 +1,649 @@
|
|||
.. _module_selectors_utils:
|
||||
|
||||
.. program:: selectors_utils
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
===============
|
||||
selectors_utils
|
||||
===============
|
||||
|
||||
Helper functions for selectors.
|
||||
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
.. c:var:: coef_hf_selector
|
||||
|
||||
|
||||
File : :file:`selectors_utils/e_corr_selectors.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision :: coef_hf_selector
|
||||
double precision :: inv_selectors_coef_hf
|
||||
double precision :: inv_selectors_coef_hf_squared
|
||||
double precision, allocatable :: e_corr_per_selectors (N_det_selectors)
|
||||
double precision, allocatable :: i_h_hf_per_selectors (N_det_selectors)
|
||||
double precision, allocatable :: delta_e_per_selector (N_det_selectors)
|
||||
double precision :: e_corr_double_only
|
||||
double precision :: e_corr_second_order
|
||||
|
||||
|
||||
Correlation energy per determinant with respect to the Hartree-Fock determinant
|
||||
for the all the double excitations in the selectors determinants.
|
||||
|
||||
E_corr_per_selectors(i) = :math:`\langle D_i | H | \text{HF}\rangle c(D_i)/c(HF)` if :math:`| D_i \rangle` is a double excitation.
|
||||
|
||||
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
||||
|
||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`big_array_coulomb_integrals`
|
||||
* :c:data:`big_array_coulomb_integrals`
|
||||
* :c:data:`exc_degree_per_selectors`
|
||||
* :c:data:`mo_integrals_map`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`ref_bitmask`
|
||||
* :c:data:`ref_bitmask_energy`
|
||||
|
||||
|
||||
|
||||
.. c:var:: delta_e_per_selector
|
||||
|
||||
|
||||
File : :file:`selectors_utils/e_corr_selectors.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision :: coef_hf_selector
|
||||
double precision :: inv_selectors_coef_hf
|
||||
double precision :: inv_selectors_coef_hf_squared
|
||||
double precision, allocatable :: e_corr_per_selectors (N_det_selectors)
|
||||
double precision, allocatable :: i_h_hf_per_selectors (N_det_selectors)
|
||||
double precision, allocatable :: delta_e_per_selector (N_det_selectors)
|
||||
double precision :: e_corr_double_only
|
||||
double precision :: e_corr_second_order
|
||||
|
||||
|
||||
Correlation energy per determinant with respect to the Hartree-Fock determinant
|
||||
for the all the double excitations in the selectors determinants.
|
||||
|
||||
E_corr_per_selectors(i) = :math:`\langle D_i | H | \text{HF}\rangle c(D_i)/c(HF)` if :math:`| D_i \rangle` is a double excitation.
|
||||
|
||||
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
||||
|
||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`big_array_coulomb_integrals`
|
||||
* :c:data:`big_array_coulomb_integrals`
|
||||
* :c:data:`exc_degree_per_selectors`
|
||||
* :c:data:`mo_integrals_map`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`ref_bitmask`
|
||||
* :c:data:`ref_bitmask_energy`
|
||||
|
||||
|
||||
|
||||
.. c:var:: double_index_selectors
|
||||
|
||||
|
||||
File : :file:`selectors_utils/e_corr_selectors.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer, allocatable :: exc_degree_per_selectors (N_det_selectors)
|
||||
integer, allocatable :: double_index_selectors (N_det_selectors)
|
||||
integer :: n_double_selectors
|
||||
|
||||
|
||||
Degree of excitation respect to Hartree Fock for the wave function
|
||||
for the all the selectors determinants.
|
||||
|
||||
double_index_selectors = list of the index of the double excitations
|
||||
|
||||
n_double_selectors = number of double excitations in the selectors determinants
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`ref_bitmask`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`coef_hf_selector`
|
||||
|
||||
|
||||
.. c:var:: e_corr_double_only
|
||||
|
||||
|
||||
File : :file:`selectors_utils/e_corr_selectors.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision :: coef_hf_selector
|
||||
double precision :: inv_selectors_coef_hf
|
||||
double precision :: inv_selectors_coef_hf_squared
|
||||
double precision, allocatable :: e_corr_per_selectors (N_det_selectors)
|
||||
double precision, allocatable :: i_h_hf_per_selectors (N_det_selectors)
|
||||
double precision, allocatable :: delta_e_per_selector (N_det_selectors)
|
||||
double precision :: e_corr_double_only
|
||||
double precision :: e_corr_second_order
|
||||
|
||||
|
||||
Correlation energy per determinant with respect to the Hartree-Fock determinant
|
||||
for the all the double excitations in the selectors determinants.
|
||||
|
||||
E_corr_per_selectors(i) = :math:`\langle D_i | H | \text{HF}\rangle c(D_i)/c(HF)` if :math:`| D_i \rangle` is a double excitation.
|
||||
|
||||
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
||||
|
||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`big_array_coulomb_integrals`
|
||||
* :c:data:`big_array_coulomb_integrals`
|
||||
* :c:data:`exc_degree_per_selectors`
|
||||
* :c:data:`mo_integrals_map`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`ref_bitmask`
|
||||
* :c:data:`ref_bitmask_energy`
|
||||
|
||||
|
||||
|
||||
.. c:var:: e_corr_per_selectors
|
||||
|
||||
|
||||
File : :file:`selectors_utils/e_corr_selectors.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision :: coef_hf_selector
|
||||
double precision :: inv_selectors_coef_hf
|
||||
double precision :: inv_selectors_coef_hf_squared
|
||||
double precision, allocatable :: e_corr_per_selectors (N_det_selectors)
|
||||
double precision, allocatable :: i_h_hf_per_selectors (N_det_selectors)
|
||||
double precision, allocatable :: delta_e_per_selector (N_det_selectors)
|
||||
double precision :: e_corr_double_only
|
||||
double precision :: e_corr_second_order
|
||||
|
||||
|
||||
Correlation energy per determinant with respect to the Hartree-Fock determinant
|
||||
for the all the double excitations in the selectors determinants.
|
||||
|
||||
E_corr_per_selectors(i) = :math:`\langle D_i | H | \text{HF}\rangle c(D_i)/c(HF)` if :math:`| D_i \rangle` is a double excitation.
|
||||
|
||||
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
||||
|
||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`big_array_coulomb_integrals`
|
||||
* :c:data:`big_array_coulomb_integrals`
|
||||
* :c:data:`exc_degree_per_selectors`
|
||||
* :c:data:`mo_integrals_map`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`ref_bitmask`
|
||||
* :c:data:`ref_bitmask_energy`
|
||||
|
||||
|
||||
|
||||
.. c:var:: e_corr_second_order
|
||||
|
||||
|
||||
File : :file:`selectors_utils/e_corr_selectors.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision :: coef_hf_selector
|
||||
double precision :: inv_selectors_coef_hf
|
||||
double precision :: inv_selectors_coef_hf_squared
|
||||
double precision, allocatable :: e_corr_per_selectors (N_det_selectors)
|
||||
double precision, allocatable :: i_h_hf_per_selectors (N_det_selectors)
|
||||
double precision, allocatable :: delta_e_per_selector (N_det_selectors)
|
||||
double precision :: e_corr_double_only
|
||||
double precision :: e_corr_second_order
|
||||
|
||||
|
||||
Correlation energy per determinant with respect to the Hartree-Fock determinant
|
||||
for the all the double excitations in the selectors determinants.
|
||||
|
||||
E_corr_per_selectors(i) = :math:`\langle D_i | H | \text{HF}\rangle c(D_i)/c(HF)` if :math:`| D_i \rangle` is a double excitation.
|
||||
|
||||
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
||||
|
||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`big_array_coulomb_integrals`
|
||||
* :c:data:`big_array_coulomb_integrals`
|
||||
* :c:data:`exc_degree_per_selectors`
|
||||
* :c:data:`mo_integrals_map`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`ref_bitmask`
|
||||
* :c:data:`ref_bitmask_energy`
|
||||
|
||||
|
||||
|
||||
.. c:var:: exc_degree_per_selectors
|
||||
|
||||
|
||||
File : :file:`selectors_utils/e_corr_selectors.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer, allocatable :: exc_degree_per_selectors (N_det_selectors)
|
||||
integer, allocatable :: double_index_selectors (N_det_selectors)
|
||||
integer :: n_double_selectors
|
||||
|
||||
|
||||
Degree of excitation respect to Hartree Fock for the wave function
|
||||
for the all the selectors determinants.
|
||||
|
||||
double_index_selectors = list of the index of the double excitations
|
||||
|
||||
n_double_selectors = number of double excitations in the selectors determinants
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`ref_bitmask`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`coef_hf_selector`
|
||||
|
||||
|
||||
.. c:var:: i_h_hf_per_selectors
|
||||
|
||||
|
||||
File : :file:`selectors_utils/e_corr_selectors.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision :: coef_hf_selector
|
||||
double precision :: inv_selectors_coef_hf
|
||||
double precision :: inv_selectors_coef_hf_squared
|
||||
double precision, allocatable :: e_corr_per_selectors (N_det_selectors)
|
||||
double precision, allocatable :: i_h_hf_per_selectors (N_det_selectors)
|
||||
double precision, allocatable :: delta_e_per_selector (N_det_selectors)
|
||||
double precision :: e_corr_double_only
|
||||
double precision :: e_corr_second_order
|
||||
|
||||
|
||||
Correlation energy per determinant with respect to the Hartree-Fock determinant
|
||||
for the all the double excitations in the selectors determinants.
|
||||
|
||||
E_corr_per_selectors(i) = :math:`\langle D_i | H | \text{HF}\rangle c(D_i)/c(HF)` if :math:`| D_i \rangle` is a double excitation.
|
||||
|
||||
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
||||
|
||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`big_array_coulomb_integrals`
|
||||
* :c:data:`big_array_coulomb_integrals`
|
||||
* :c:data:`exc_degree_per_selectors`
|
||||
* :c:data:`mo_integrals_map`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`ref_bitmask`
|
||||
* :c:data:`ref_bitmask_energy`
|
||||
|
||||
|
||||
|
||||
.. c:var:: inv_selectors_coef_hf
|
||||
|
||||
|
||||
File : :file:`selectors_utils/e_corr_selectors.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision :: coef_hf_selector
|
||||
double precision :: inv_selectors_coef_hf
|
||||
double precision :: inv_selectors_coef_hf_squared
|
||||
double precision, allocatable :: e_corr_per_selectors (N_det_selectors)
|
||||
double precision, allocatable :: i_h_hf_per_selectors (N_det_selectors)
|
||||
double precision, allocatable :: delta_e_per_selector (N_det_selectors)
|
||||
double precision :: e_corr_double_only
|
||||
double precision :: e_corr_second_order
|
||||
|
||||
|
||||
Correlation energy per determinant with respect to the Hartree-Fock determinant
|
||||
for the all the double excitations in the selectors determinants.
|
||||
|
||||
E_corr_per_selectors(i) = :math:`\langle D_i | H | \text{HF}\rangle c(D_i)/c(HF)` if :math:`| D_i \rangle` is a double excitation.
|
||||
|
||||
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
||||
|
||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`big_array_coulomb_integrals`
|
||||
* :c:data:`big_array_coulomb_integrals`
|
||||
* :c:data:`exc_degree_per_selectors`
|
||||
* :c:data:`mo_integrals_map`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`ref_bitmask`
|
||||
* :c:data:`ref_bitmask_energy`
|
||||
|
||||
|
||||
|
||||
.. c:var:: inv_selectors_coef_hf_squared
|
||||
|
||||
|
||||
File : :file:`selectors_utils/e_corr_selectors.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision :: coef_hf_selector
|
||||
double precision :: inv_selectors_coef_hf
|
||||
double precision :: inv_selectors_coef_hf_squared
|
||||
double precision, allocatable :: e_corr_per_selectors (N_det_selectors)
|
||||
double precision, allocatable :: i_h_hf_per_selectors (N_det_selectors)
|
||||
double precision, allocatable :: delta_e_per_selector (N_det_selectors)
|
||||
double precision :: e_corr_double_only
|
||||
double precision :: e_corr_second_order
|
||||
|
||||
|
||||
Correlation energy per determinant with respect to the Hartree-Fock determinant
|
||||
for the all the double excitations in the selectors determinants.
|
||||
|
||||
E_corr_per_selectors(i) = :math:`\langle D_i | H | \text{HF}\rangle c(D_i)/c(HF)` if :math:`| D_i \rangle` is a double excitation.
|
||||
|
||||
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
||||
|
||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`big_array_coulomb_integrals`
|
||||
* :c:data:`big_array_coulomb_integrals`
|
||||
* :c:data:`exc_degree_per_selectors`
|
||||
* :c:data:`mo_integrals_map`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`ref_bitmask`
|
||||
* :c:data:`ref_bitmask_energy`
|
||||
|
||||
|
||||
|
||||
.. c:var:: n_double_selectors
|
||||
|
||||
|
||||
File : :file:`selectors_utils/e_corr_selectors.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer, allocatable :: exc_degree_per_selectors (N_det_selectors)
|
||||
integer, allocatable :: double_index_selectors (N_det_selectors)
|
||||
integer :: n_double_selectors
|
||||
|
||||
|
||||
Degree of excitation respect to Hartree Fock for the wave function
|
||||
for the all the selectors determinants.
|
||||
|
||||
double_index_selectors = list of the index of the double excitations
|
||||
|
||||
n_double_selectors = number of double excitations in the selectors determinants
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`ref_bitmask`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`coef_hf_selector`
|
||||
|
||||
|
||||
.. c:var:: psi_selectors_coef_transp
|
||||
|
||||
|
||||
File : :file:`selectors_utils/selectors.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: psi_selectors_coef_transp (N_states,psi_selectors_size)
|
||||
|
||||
|
||||
Transposed psi_selectors
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`psi_selectors_size`
|
||||
|
||||
|
||||
|
||||
.. c:var:: psi_selectors_diag_h_mat
|
||||
|
||||
|
||||
File : :file:`selectors_utils/selectors.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: psi_selectors_diag_h_mat (psi_selectors_size)
|
||||
|
||||
|
||||
Diagonal elements of the H matrix for each selectors
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`elec_num`
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`psi_selectors_size`
|
||||
* :c:data:`ref_bitmask`
|
||||
* :c:data:`ref_bitmask_energy`
|
||||
|
||||
|
||||
|
||||
.. c:var:: psi_selectors_size
|
||||
|
||||
|
||||
File : :file:`selectors_utils/selectors.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer :: psi_selectors_size
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`psi_det_size`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`psi_selectors_coef_transp`
|
||||
* :c:data:`psi_selectors_diag_h_mat`
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
.. c:function:: zmq_get_n_det_generators:
|
||||
|
||||
|
||||
File : :file:`selectors_utils/zmq.irp.f_template_102`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer function zmq_get_N_det_generators(zmq_to_qp_run_socket, worker_id)
|
||||
|
||||
|
||||
Get N_det_generators from the qp_run scheduler
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_det_generators`
|
||||
* :c:data:`zmq_state`
|
||||
* :c:data:`mpi_master`
|
||||
|
||||
|
||||
.. c:function:: zmq_get_n_det_selectors:
|
||||
|
||||
|
||||
File : :file:`selectors_utils/zmq.irp.f_template_102`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer function zmq_get_N_det_selectors(zmq_to_qp_run_socket, worker_id)
|
||||
|
||||
|
||||
Get N_det_selectors from the qp_run scheduler
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`zmq_state`
|
||||
* :c:data:`mpi_master`
|
||||
|
||||
|
||||
.. c:function:: zmq_put_n_det_generators:
|
||||
|
||||
|
||||
File : :file:`selectors_utils/zmq.irp.f_template_102`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer function zmq_put_N_det_generators(zmq_to_qp_run_socket,worker_id)
|
||||
|
||||
|
||||
Put N_det_generators on the qp_run scheduler
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_det_generators`
|
||||
* :c:data:`zmq_state`
|
||||
|
||||
|
||||
.. c:function:: zmq_put_n_det_selectors:
|
||||
|
||||
|
||||
File : :file:`selectors_utils/zmq.irp.f_template_102`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer function zmq_put_N_det_selectors(zmq_to_qp_run_socket,worker_id)
|
||||
|
||||
|
||||
Put N_det_selectors on the qp_run scheduler
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`zmq_state`
|
||||
|
||||
|
|
@ -0,0 +1,14 @@
|
|||
.. _module_single_ref_method:
|
||||
|
||||
.. program:: single_ref_method
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
=================
|
||||
single_ref_method
|
||||
=================
|
||||
|
||||
Include this module for single reference methods.
|
||||
Using this module, the only generator determinant is the Hartree-Fock determinant.
|
||||
|
||||
|
||||
|
|
@ -0,0 +1,134 @@
|
|||
.. _module_tools:
|
||||
|
||||
.. program:: tools
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
=====
|
||||
tools
|
||||
=====
|
||||
|
||||
Useful tools are grouped in this module.
|
||||
|
||||
|
||||
|
||||
Programs
|
||||
--------
|
||||
|
||||
* :ref:`diagonalize_h`
|
||||
* :ref:`fcidump`
|
||||
* :ref:`four_idx_transform`
|
||||
* :ref:`molden`
|
||||
* :ref:`print_ci_vectors`
|
||||
* :ref:`print_e_conv`
|
||||
* :ref:`print_wf`
|
||||
* :ref:`save_natorb`
|
||||
* :ref:`save_one_e_dm`
|
||||
* :ref:`save_ortho_mos`
|
||||
* :ref:`write_integrals_erf`
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
.. c:function:: routine:
|
||||
|
||||
|
||||
File : :file:`write_integrals_erf.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine routine
|
||||
|
||||
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`diagonalize_h`
|
||||
* :c:func:`print_ci_vectors`
|
||||
* :c:func:`print_wf`
|
||||
* :c:func:`write_integrals_erf`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`save_erf_two_e_integrals_ao`
|
||||
* :c:func:`save_erf_two_e_integrals_mo`
|
||||
|
||||
|
||||
.. c:function:: routine_e_conv:
|
||||
|
||||
|
||||
File : :file:`print_e_conv.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine routine_e_conv
|
||||
|
||||
|
||||
routine called by :c:func:`print_e_conv`
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`ezfio_filename`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`print_e_conv`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`ezfio_get_iterations_energy_iterations`
|
||||
* :c:func:`ezfio_get_iterations_n_det_iterations`
|
||||
* :c:func:`ezfio_get_iterations_n_iter`
|
||||
* :c:func:`ezfio_get_iterations_pt2_iterations`
|
||||
|
||||
|
||||
.. c:function:: routine_save_one_e_dm:
|
||||
|
||||
|
||||
File : :file:`save_one_e_dm.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine routine_save_one_e_dm
|
||||
|
||||
|
||||
routine called by :c:func:`save_one_e_dm`
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`one_e_dm_mo_alpha`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`save_one_e_dm`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`ezfio_set_aux_quantities_data_one_e_dm_alpha_mo`
|
||||
* :c:func:`ezfio_set_aux_quantities_data_one_e_dm_beta_mo`
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
|
|
@ -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`
|
||||
|
|
|
|||
|
|
@ -28,72 +28,27 @@ So, at the end of the day, adding a new functional consists only in **setting a
|
|||
The general philosphy
|
||||
---------------------
|
||||
|
||||
We have created a quite easy way to develop new functionals that is based on
|
||||
The directory **functionals** contains only files ending with .irp.f whose name being the name of a specific functional.
|
||||
All files in *a_functional*.irp.f **must** contain **at least** the following providers
|
||||
|
||||
* the used of **your own external plugins**
|
||||
* :c:data:`energy_x_a_functional` and :c:data:`energy_c_a_functional` which are of course the exchange and correlation energies
|
||||
|
||||
* the module :ref:`module_new_functionals` acting as **hub**
|
||||
* :c:data:`potential_x_alpha_ao_a_functional` and :c:data:`potential_x_beta_ao_a_functional` which are the exchange alpha/beta potentials
|
||||
|
||||
A pictorial representation of the main dependencies can be seen here:
|
||||
* :c:data:`potential_c_alpha_ao_a_functional` and :c:data:`potential_c_beta_ao_a_functional` which are the correlation alpha/beta potentials
|
||||
|
||||
.. image:: /_static/dependencies_func.pdf
|
||||
:align: center
|
||||
:width: 200px
|
||||
:alt: Summary of dependencies
|
||||
For instance, the file :file:`sr_lda.irp.f` contains the following providers
|
||||
|
||||
* :c:data:`energy_x_sr_lda` and :c:data:`energy_c_sr_lda` which are of course the exchange and correlation energies
|
||||
|
||||
* :c:data:`potential_x_alpha_ao_sr_lda` and :c:data:`potential_x_beta_ao_sr_lda` which are the exchange alpha/beta potentials
|
||||
|
||||
* :c:data:`potential_c_alpha_ao_sr_lda` and :c:data:`potential_c_beta_ao_sr_lda` which are the correlation alpha/beta potentials
|
||||
|
||||
|
||||
The main idea is the following:
|
||||
|
||||
1. Develop *new providers* for the new functionals (energy and potential for exchange and correlation) in some **external plugin**.
|
||||
|
||||
* Example:
|
||||
|
||||
* In an **external plugin** named **fancy_functionals**, you create *e_c_new_fancy_func* for the energy and *pot_ao_alpha_new_func* for the alpha potential
|
||||
|
||||
* If you want to be able to use the |DFT| programs already available in the |QP|, these *providers* must use the providers for the density defined in :ref:`module_density_for_dft` and :ref:`module_dft_utils_in_r` (see below).
|
||||
|
||||
|
||||
2. Add the name of your **external plugin** to the :file:`NEED` in order to link your new providers to **new_functionals**
|
||||
|
||||
* Example:
|
||||
|
||||
* add **fancy_functionals** to the NEED file of **new_functionals**
|
||||
|
||||
3. Change the file :file:`e_xc_new_func.irp.f` and :file:`pot_xc_new_func.irp.f` to set the value of your new providers to the providers defined in **new_functionals**
|
||||
|
||||
* Example:
|
||||
|
||||
* for the exchange/correlation energy
|
||||
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
BEGIN_PROVIDER[double precision, energy_x_new_functional, (N_states) ]
|
||||
&BEGIN_PROVIDER[double precision, energy_c_new_functional, (N_states) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! energy_x_new_functional = define here your functional
|
||||
! energy_c_new_functional = define here your functional
|
||||
END_DOC
|
||||
energy_c_new_functional = e_c_new_fancy_func
|
||||
energy_x_new_functional = e_x_new_fancy_func
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
4. Compile at the root of the |QP|
|
||||
|
||||
* Example:
|
||||
|
||||
|
||||
.. code:: bash
|
||||
|
||||
cd ${QP_ROOT}
|
||||
ninja
|
||||
|
||||
|
||||
5. When you want to execute a program with your new functional, just set the options :option:`dft_keywords exchange_functional` and :option:`dft_keywords correlation_functional` to "my_functional".
|
||||
Therefore, if you want to develop a new functional, just design a provider
|
||||
|
||||
To use a functional
|
||||
|
||||
Using the density for DFT calculations in the |QP|
|
||||
==================================================
|
||||
|
|
|
|||
|
|
@ -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.
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -0,0 +1 @@
|
|||
|
||||
|
|
@ -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`
|
||||
|
|
|
|||
|
|
@ -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`
|
||||
|
|
|
|||
|
|
@ -0,0 +1,41 @@
|
|||
.. _print_ci_vectors:
|
||||
|
||||
.. program:: print_ci_vectors
|
||||
|
||||
================
|
||||
print_ci_vectors
|
||||
================
|
||||
|
||||
|
||||
|
||||
|
||||
Print the ground state wave function stored in the |EZFIO| directory
|
||||
in the intermediate normalization.
|
||||
|
||||
It also prints a lot of information regarding the excitation
|
||||
operators from the reference determinant ! and a first-order
|
||||
perturbative analysis of the wave function.
|
||||
|
||||
If the wave function strongly deviates from the first-order analysis,
|
||||
something funny is going on :)
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`read_wf`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`routine`
|
||||
|
||||
Touches:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`read_wf`
|
||||
|
|
@ -1,4 +1,14 @@
|
|||
%%% ARXIV TO BE UPDATED %%%
|
||||
@misc{BibEntry2019Feb,
|
||||
title = {{Quantum Package 2.0: An Open-Source Determinant-Driven Suite of
|
||||
Programs}},
|
||||
journal = {arXiv},
|
||||
year = {2019},
|
||||
month = {Feb},
|
||||
note = {[Online; accessed 7. Mar. 2019]},
|
||||
url = {https://arxiv.org/abs/1902.08154.pdf}
|
||||
}
|
||||
|
||||
@article{Applencourt2018Dec,
|
||||
author = {Applencourt, Thomas and Gasperich, Kevin and Scemama, Anthony},
|
||||
title = {{Spin adaptation with determinant-based selected configuration interaction}},
|
||||
|
|
@ -9,32 +19,35 @@
|
|||
url = {https://arxiv.org/abs/1812.06902}
|
||||
}
|
||||
|
||||
@article{Loos2018Nov,
|
||||
author = {Loos, Pierre-Fran{\c{c}}ois and Boggio-Pasqua, Martial and Scemama, Anthony and Caffarel, Michel and Jacquemin, Denis},
|
||||
@article{Loos2019Jan,
|
||||
author = {Loos, Pierre-Fran\c{c}ois and Boggio-Pasqua, Martial and Scemama, Anthony and Caffarel, Michel and Jacquemin, Denis},
|
||||
title = {{Reference Energies for Double Excitations}},
|
||||
journal = {arXiv},
|
||||
year = {2018},
|
||||
month = {Nov},
|
||||
pages = {1811.12861},
|
||||
url = {https://arxiv.org/abs/1811.12861}
|
||||
journal = {J. Chem. Theory Comput.},
|
||||
year = {2019},
|
||||
month = {Jan},
|
||||
issn = {1549-9618},
|
||||
publisher = {American Chemical Society},
|
||||
doi = {10.1021/acs.jctc.8b01205}
|
||||
}
|
||||
|
||||
@article{Flores2018Nov,
|
||||
author = { {Pineda Flores}, Sergio D. and Neuscamman, Eric},
|
||||
title = {{Excited State Specific Multi-Slater Jastrow Wave Functions}},
|
||||
journal = {arXiv},
|
||||
year = {2018},
|
||||
month = {Nov},
|
||||
pages = {1811.00583},
|
||||
url = {https://arxiv.org/abs/1811.00583}
|
||||
}
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
%%%% PUBLISHED PAPERS
|
||||
@article{PinedaFlores2019Feb,
|
||||
author = {Pineda Flores, Sergio and Neuscamman, Eric},
|
||||
title = {{Excited State Specific Multi-Slater Jastrow Wave Functions}},
|
||||
journal = {J. Phys. Chem. A},
|
||||
volume = {123},
|
||||
number = {8},
|
||||
pages = {1487--1497},
|
||||
year = {2019},
|
||||
month = {Feb},
|
||||
issn = {1089-5639},
|
||||
publisher = {American Chemical Society},
|
||||
doi = {10.1021/acs.jpca.8b10671}
|
||||
}
|
||||
|
||||
@phdthesis{yann_garniron_2019_2558127,
|
||||
author = {Yann Garniron},
|
||||
title = {{Development and parallel implementation of
|
||||
|
|
|
|||
|
|
@ -1,3 +0,0 @@
|
|||
|
||||
.. image:: http://craniointernational.com/wp-content/uploads/2018/01/work-in-progress.jpg
|
||||
|
||||
|
|
@ -1,6 +1,6 @@
|
|||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "CIS" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.TH "CIS" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
cis \- | Quantum Package >
|
||||
.
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "CISD" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.TH "CISD" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
cisd \- | Quantum Package >
|
||||
.
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "CONFIGURE" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.TH "CONFIGURE" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
configure \- | Quantum Package >
|
||||
.
|
||||
|
|
|
|||
|
|
@ -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 07, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
diagonalize_h \- | Quantum Package >
|
||||
.
|
||||
|
|
|
|||
|
|
@ -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 07, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
excited_states \- | Quantum Package >
|
||||
.
|
||||
|
|
|
|||
20
man/fci.1
20
man/fci.1
|
|
@ -1,6 +1,6 @@
|
|||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "FCI" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.TH "FCI" "1" "Mar 07, 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
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "FCIDUMP" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.TH "FCIDUMP" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
fcidump \- | Quantum Package >
|
||||
.
|
||||
|
|
|
|||
|
|
@ -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 07, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
four_idx_transform \- | Quantum Package >
|
||||
.
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "INTERFACES" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.TH "INTERFACES" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
interfaces \- | Quantum Package >
|
||||
.
|
||||
|
|
|
|||
|
|
@ -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 07, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
ks_scf \- | Quantum Package >
|
||||
.
|
||||
|
|
|
|||
40
man/molden.1
40
man/molden.1
|
|
@ -1,6 +1,6 @@
|
|||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "MOLDEN" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.TH "MOLDEN" "1" "Mar 07, 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
|
||||
|
|
|
|||
|
|
@ -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 07, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
natural_orbitals \- | Quantum Package >
|
||||
.
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "PLUGINS" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.TH "PLUGINS" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
plugins \- | Quantum Package >
|
||||
.
|
||||
|
|
|
|||
|
|
@ -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 07, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
print_e_conv \- | Quantum Package >
|
||||
.
|
||||
|
|
|
|||
|
|
@ -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 07, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
print_wf \- | Quantum Package >
|
||||
.
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "PRINTING" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.TH "PRINTING" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
printing \- | Quantum Package >
|
||||
.
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "PT2" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.TH "PT2" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
pt2 \- | Quantum Package >
|
||||
.
|
||||
|
|
|
|||
|
|
@ -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 07, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_convert_output_to_ezfio \- | Quantum Package >
|
||||
.
|
||||
|
|
|
|||
|
|
@ -1,235 +0,0 @@
|
|||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QP_CREATE_EZFIO_FROM_XYZ" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_create_ezfio_from_xyz \- | Quantum Package >
|
||||
.
|
||||
.nr rst2man-indent-level 0
|
||||
.
|
||||
.de1 rstReportMargin
|
||||
\\$1 \\n[an-margin]
|
||||
level \\n[rst2man-indent-level]
|
||||
level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||
-
|
||||
\\n[rst2man-indent0]
|
||||
\\n[rst2man-indent1]
|
||||
\\n[rst2man-indent2]
|
||||
..
|
||||
.de1 INDENT
|
||||
.\" .rstReportMargin pre:
|
||||
. RS \\$1
|
||||
. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin]
|
||||
. nr rst2man-indent-level +1
|
||||
.\" .rstReportMargin post:
|
||||
..
|
||||
.de UNINDENT
|
||||
. RE
|
||||
.\" indent \\n[an-margin]
|
||||
.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||
.nr rst2man-indent-level -1
|
||||
.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||
.in \\n[rst2man-indent\\n[rst2man-indent-level]]u
|
||||
..
|
||||
.sp
|
||||
This command creates an \fI\%EZFIO\fP directory from a standard \fIxyz\fP file or
|
||||
from a \fIz\-matrix\fP file in Gaussian format.
|
||||
.SH USAGE
|
||||
.INDENT 0.0
|
||||
.INDENT 3.5
|
||||
.sp
|
||||
.nf
|
||||
.ft C
|
||||
qp_create_ezfio [\-a] \-b <string> [\-c <int>] [\-d <float>]
|
||||
[\-h] [\-m <int>] [\-o EZFIO_DIR] [\-p <string>] [\-x] [\-\-] FILE
|
||||
.ft P
|
||||
.fi
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.INDENT 0.0
|
||||
.TP
|
||||
.B \-a, \-\-au
|
||||
If present, input geometry is in atomic units.
|
||||
.UNINDENT
|
||||
.INDENT 0.0
|
||||
.TP
|
||||
.B \-b, \-\-basis=<string>
|
||||
Name of basis set. The basis set is defined as a single string if
|
||||
all the atoms are taken from the same basis set, otherwise specific
|
||||
elements can be defined as follows:
|
||||
.INDENT 7.0
|
||||
.INDENT 3.5
|
||||
.sp
|
||||
.nf
|
||||
.ft C
|
||||
\-b "cc\-pcvdz | H:cc\-pvdz | C:6\-31g"
|
||||
\-b "cc\-pvtz | 1,H:sto\-3g | 3,H:6\-31g"
|
||||
.ft P
|
||||
.fi
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.sp
|
||||
By default, the basis set is obtained from the local database of the.
|
||||
\fIQuantum Package\fP This option is mandatory .
|
||||
.sp
|
||||
If \fB<string>\fP is set to \fBshow\fP, the list of all available basis
|
||||
sets is displayed.
|
||||
.UNINDENT
|
||||
.INDENT 0.0
|
||||
.TP
|
||||
.B \-c, \-\-charge=<int>
|
||||
Total charge of the molecule. Default is 0.
|
||||
.UNINDENT
|
||||
.INDENT 0.0
|
||||
.TP
|
||||
.B \-d, \-\-dummy=<float>
|
||||
Add dummy atoms (X) between atoms when the distance between two atoms
|
||||
is less than x \etimes \esum R_\emathrm{cov}, the covalent radii
|
||||
of the atoms. The default is x=0, so no dummy atom is added.
|
||||
.UNINDENT
|
||||
.INDENT 0.0
|
||||
.TP
|
||||
.B \-h, \-\-help
|
||||
Print the help text and exit
|
||||
.UNINDENT
|
||||
.INDENT 0.0
|
||||
.TP
|
||||
.B \-m, \-\-multiplicity=<int>
|
||||
Spin multiplicity 2S+1 of the molecule. Default is 1.
|
||||
.UNINDENT
|
||||
.INDENT 0.0
|
||||
.TP
|
||||
.B \-o, \-\-output=EZFIO_DIR
|
||||
Name of the created \fI\%EZFIO\fP directory.
|
||||
.UNINDENT
|
||||
.INDENT 0.0
|
||||
.TP
|
||||
.B \-p <string>, \-\-pseudo=<string>
|
||||
Name of the pseudo\-potential. Follows the same conventions as the basis set.
|
||||
.UNINDENT
|
||||
.INDENT 0.0
|
||||
.TP
|
||||
.B \-x, \-\-cart
|
||||
Compute AOs in the Cartesian basis set (6d, 10f, …)
|
||||
.UNINDENT
|
||||
.SH USING CUSTOM ATOMIC BASIS SETS
|
||||
.sp
|
||||
If a file with the same name as the basis set exists, this file will
|
||||
be read. For example, if the file containing the basis set is named
|
||||
\fBcustom.basis\fP, and the \fIxyz\fP geometry is in \fBmolecule.xyz\fP, the
|
||||
following should be used:
|
||||
.INDENT 0.0
|
||||
.INDENT 3.5
|
||||
.sp
|
||||
.nf
|
||||
.ft C
|
||||
qp_create_ezfio \-b custom.basis molecule.xyz
|
||||
.ft P
|
||||
.fi
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.sp
|
||||
Basis set files should be given in \fI\%GAMESS\fP format, where the full
|
||||
names of the atoms are given, and the basis sets for each element are
|
||||
separated by a blank line. Here is an example
|
||||
.INDENT 0.0
|
||||
.INDENT 3.5
|
||||
.sp
|
||||
.nf
|
||||
.ft C
|
||||
HYDROGEN
|
||||
S 3
|
||||
1 13.0100000 0.0196850
|
||||
2 1.9620000 0.1379770
|
||||
3 0.4446000 0.4781480
|
||||
S 1
|
||||
1 0.1220000 1.0000000
|
||||
P 1
|
||||
1 0.7270000 1.0000000
|
||||
|
||||
BORON
|
||||
S 8
|
||||
1 4570.0000000 0.0006960
|
||||
2 685.9000000 0.0053530
|
||||
3 156.5000000 0.0271340
|
||||
4 44.4700000 0.1013800
|
||||
5 14.4800000 0.2720550
|
||||
6 5.1310000 0.4484030
|
||||
7 1.8980000 0.2901230
|
||||
8 0.3329000 0.0143220
|
||||
S 8
|
||||
1 4570.0000000 \-0.0001390
|
||||
2 685.9000000 \-0.0010970
|
||||
3 156.5000000 \-0.0054440
|
||||
4 44.4700000 \-0.0219160
|
||||
5 14.4800000 \-0.0597510
|
||||
6 5.1310000 \-0.1387320
|
||||
7 1.8980000 \-0.1314820
|
||||
8 0.3329000 0.5395260
|
||||
S 1
|
||||
1 0.1043000 1.0000000
|
||||
P 3
|
||||
1 6.0010000 0.0354810
|
||||
2 1.2410000 0.1980720
|
||||
3 0.3364000 0.5052300
|
||||
P 1
|
||||
1 0.0953800 1.0000000
|
||||
D 1
|
||||
1 0.3430000 1.0000000
|
||||
.ft P
|
||||
.fi
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.SH USING CUSTOM PSEUDO-POTENTIALS
|
||||
.sp
|
||||
As for the basis set, if a file with the same name as the
|
||||
pseudo\-potential exists, this file will be read. For example, if the
|
||||
file containing the custom pseudo\-potential is named \fBcustom.pseudo\fP,
|
||||
the basis set is named \fBcustom.basis\fP, and the \fIxyz\fP geometry is in
|
||||
\fBmolecule.xyz\fP, the following command should be used
|
||||
.INDENT 0.0
|
||||
.INDENT 3.5
|
||||
.sp
|
||||
.nf
|
||||
.ft C
|
||||
qp_create_ezfio \-b custom.basis \-p custom.pseudo molecule.xyz
|
||||
.ft P
|
||||
.fi
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.sp
|
||||
Pseudo\-potential files should be given in a format very close to
|
||||
\fI\%GAMESS\fP format. The first line should be formatted as \fB%s GEN %d %d\fP
|
||||
where the first string is the chemical symbol, the first integer is
|
||||
the number of core electrons to be removed and the second integer is
|
||||
LMAX+1 as in \fI\%GAMESS\fP format. The pseudo\-potential for each element are
|
||||
separated by a blank line. Here is an example
|
||||
.INDENT 0.0
|
||||
.INDENT 3.5
|
||||
.sp
|
||||
.nf
|
||||
.ft C
|
||||
Ne GEN 2 1
|
||||
3
|
||||
8.00000000 1 10.74945199
|
||||
85.99561593 3 10.19801460
|
||||
\-56.79004456 2 10.18694048
|
||||
1
|
||||
55.11144535 2 12.85042963
|
||||
|
||||
F GEN 2 1
|
||||
3
|
||||
7.00000000 1 11.39210685
|
||||
79.74474797 3 10.74911370
|
||||
\-49.45159098 2 10.45120693
|
||||
1
|
||||
50.25646328 2 11.30345826
|
||||
.ft P
|
||||
.fi
|
||||
.UNINDENT
|
||||
.UNINDENT
|
||||
.SH AUTHOR
|
||||
A. Scemama, E. Giner
|
||||
.SH COPYRIGHT
|
||||
2019, A. Scemama, E. Giner
|
||||
.\" Generated by docutils manpage writer.
|
||||
.
|
||||
|
|
@ -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 07, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_edit \- | Quantum Package >
|
||||
.
|
||||
|
|
|
|||
|
|
@ -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 07, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_export_as_tgz \- | Quantum Package >
|
||||
.
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QP_PLUGINS" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.TH "QP_PLUGINS" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_plugins \- | Quantum Package >
|
||||
.
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QP_RESET" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.TH "QP_RESET" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_reset \- | Quantum Package >
|
||||
.
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QP_RUN" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.TH "QP_RUN" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_run \- | Quantum Package >
|
||||
.
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QP_SET_FROZEN_CORE" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.TH "QP_SET_FROZEN_CORE" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_set_frozen_core \- | Quantum Package >
|
||||
.
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QP_SET_MO_CLASS" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.TH "QP_SET_MO_CLASS" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_set_mo_class \- | Quantum Package >
|
||||
.
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QP_STOP" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.TH "QP_STOP" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_stop \- | Quantum Package >
|
||||
.
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QP_UPDATE" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.TH "QP_UPDATE" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_update \- | Quantum Package >
|
||||
.
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QPSH" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.TH "QPSH" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qpsh \- | Quantum Package >
|
||||
.
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "RS_KS_SCF" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.TH "RS_KS_SCF" "1" "Mar 07, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
rs_ks_scf \- | Quantum Package >
|
||||
.
|
||||
|
|
|
|||
Some files were not shown because too many files have changed in this diff Show More
Loading…
Reference in New Issue