From f4bff28cd1cff9a1187ba774e91988afa3611248 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 29 Jan 2019 15:40:00 +0100 Subject: [PATCH] Warnings in documentation --- docs/source/_static/links.rst | 14 +- docs/source/conf.py | 2 +- docs/source/intro/selected_ci.rst | 2 - docs/source/modules/ao_basis.rst | 1245 --- docs/source/modules/ao_one_e_ints.rst | 2015 ----- docs/source/modules/ao_two_e_erf_ints.rst | 901 -- docs/source/modules/ao_two_e_ints.rst | 1282 --- docs/source/modules/aux_quantities.rst | 52 - docs/source/modules/becke_numerical_grid.rst | 833 -- docs/source/modules/bitmask.rst | 3489 -------- docs/source/modules/cipsi.rst | 2259 ----- docs/source/modules/cis.rst | 275 - docs/source/modules/cisd.rst | 273 - docs/source/modules/davidson.rst | 1799 ---- docs/source/modules/davidson_dressed.rst | 13 - docs/source/modules/davidson_undressed.rst | 75 - docs/source/modules/density_for_dft.rst | 306 - docs/source/modules/determinants.rst | 7922 ----------------- docs/source/modules/dft_keywords.rst | 68 - docs/source/modules/dft_utils_in_r.rst | 876 -- docs/source/modules/dft_utils_one_e.rst | 3765 -------- docs/source/modules/dressing.rst | 36 - docs/source/modules/electrons.rst | 114 - docs/source/modules/ezfio_files.rst | 760 -- docs/source/modules/fci.rst | 151 - docs/source/modules/generators_cas.rst | 19 - docs/source/modules/generators_full.rst | 295 - docs/source/modules/hartree_fock.rst | 406 - docs/source/modules/iterations.rst | 204 - docs/source/modules/kohn_sham.rst | 101 - docs/source/modules/kohn_sham_rs.rst | 468 - docs/source/modules/mo_basis.rst | 815 -- docs/source/modules/mo_guess.rst | 160 - docs/source/modules/mo_one_e_ints.rst | 571 -- docs/source/modules/mo_two_e_erf_ints.rst | 1000 --- docs/source/modules/mo_two_e_ints.rst | 1312 --- docs/source/modules/mpi.rst | 291 - docs/source/modules/nuclei.rst | 666 -- docs/source/modules/perturbation.rst | 999 --- docs/source/modules/pseudo.rst | 94 - docs/source/modules/psiref_cas.rst | 14 - docs/source/modules/psiref_utils.rst | 16 - docs/source/modules/scf_utils.rst | 795 -- docs/source/modules/selectors_cassd.rst | 13 - docs/source/modules/selectors_full.rst | 153 - docs/source/modules/selectors_utils.rst | 649 -- docs/source/modules/single_ref_method.rst | 14 - docs/source/modules/tools.rst | 246 - docs/source/modules/utils.rst | 3024 ------- docs/source/modules/zmq.rst | 1513 ---- docs/source/programmers_guide/conventions.rst | 2 +- docs/source/programmers_guide/ezfio.rst | 4 +- .../programmers_guide/index_providers.rst | 4 +- docs/source/programs/cis.rst | 27 +- docs/source/programs/cisd.rst | 1 + docs/source/programs/fci.rst | 4 +- docs/source/programs/molden.rst | 2 +- docs/source/programs/write_integrals_erf.rst | 3 +- docs/source/users_guide/interfaces.rst | 2 +- docs/source/users_guide/qp_reset.rst | 32 + docs/source/users_guide/qpsh.rst | 2 +- docs/source/users_guide/quickstart.rst | 5 +- man/cis.1 | 23 +- man/cisd.1 | 2 +- man/configure.1 | 2 +- man/diagonalize_h.1 | 2 +- man/excited_states.1 | 2 +- man/fci.1 | 6 +- man/fcidump.1 | 2 +- man/four_idx_transform.1 | 2 +- man/interfaces.1 | 2 +- man/ks_scf.1 | 2 +- man/molden.1 | 4 +- man/natural_orbitals.1 | 2 +- man/plugins.1 | 2 +- man/print_e_conv.1 | 2 +- man/print_wf.1 | 2 +- man/printing.1 | 2 +- man/pt2.1 | 2 +- man/qp_convert_output_to_ezfio.1 | 2 +- man/qp_create_ezfio_from_xyz.1 | 2 +- man/qp_edit.1 | 2 +- man/qp_export_as_tgz.1 | 2 +- man/qp_plugins.1 | 2 +- man/qp_run.1 | 2 +- man/qp_set_frozen_core.1 | 2 +- man/qp_set_mo_class.1 | 2 +- man/qp_stop.1 | 2 +- man/qp_update.1 | 2 +- man/qpsh.1 | 4 +- man/rs_ks_scf.1 | 2 +- man/save_natorb.1 | 2 +- man/save_one_e_dm.1 | 2 +- man/save_ortho_mos.1 | 2 +- man/scf.1 | 2 +- man/write_integrals_erf.1 | 5 +- src/ao_basis/README.rst | 10 +- src/ao_basis/aos_value.irp.f | 31 +- src/ao_one_e_ints/kin_ao_ints.irp.f | 9 +- src/ao_one_e_ints/pot_ao_erf_ints.irp.f | 19 +- .../two_e_integrals_erf.irp.f | 20 +- src/ao_two_e_ints/two_e_integrals.irp.f | 25 +- src/cipsi/README.rst | 2 +- src/cipsi/pt2_stoch_routines.irp.f | 3 +- src/cis/README.rst | 27 +- src/cis/cis.irp.f | 95 +- src/davidson/README.rst | 19 +- src/davidson/davidson_parallel.irp.f | 10 +- src/davidson/u0_h_u0.irp.f | 10 +- src/davidson/u0_wee_u0.irp.f | 8 +- src/determinants/EZFIO.cfg | 4 +- src/determinants/README.rst | 12 +- src/dft_utils_in_r/dm_in_r.irp.f | 20 +- src/fci/README.rst | 47 +- src/fci/fci.irp.f | 4 +- src/hartree_fock/README.rst | 4 +- src/mo_basis/mos.irp.f | 4 +- src/perturbation/perturbation.template.f | 4 +- src/perturbation/selection.irp.f | 3 +- src/scf_utils/roothaan_hall_scf.irp.f | 10 +- src/selectors_cassd/README.rst | 2 +- src/tools/molden.irp.f | 2 +- src/tools/write_integrals_erf.irp.f | 3 +- 123 files changed, 350 insertions(+), 42610 deletions(-) delete mode 100644 docs/source/modules/ao_basis.rst delete mode 100644 docs/source/modules/ao_one_e_ints.rst delete mode 100644 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docs/source/modules/psiref_utils.rst delete mode 100644 docs/source/modules/scf_utils.rst delete mode 100644 docs/source/modules/selectors_cassd.rst delete mode 100644 docs/source/modules/selectors_full.rst delete mode 100644 docs/source/modules/selectors_utils.rst delete mode 100644 docs/source/modules/single_ref_method.rst delete mode 100644 docs/source/modules/tools.rst delete mode 100644 docs/source/modules/utils.rst delete mode 100644 docs/source/modules/zmq.rst create mode 100644 docs/source/users_guide/qp_reset.rst diff --git a/docs/source/_static/links.rst b/docs/source/_static/links.rst index f95e3e70..96393b79 100644 --- a/docs/source/_static/links.rst +++ b/docs/source/_static/links.rst @@ -12,7 +12,6 @@ .. _Irene: http://www-hpc.cea.fr/en/complexe/tgcc-Irene.htm .. _IRPF90: http://irpf90.ups-tlse.fr .. _LAPACK: http://www.netlib.org/lapack/ -.. _Molden: http://cheminf.cmbi.ru.nl/molden/ .. _NECI: https://github.com/ghb24/NECI_STABLE .. _Ninja: https://ninja-build.org/ .. _NWChem: http://www.nwchem-sw.org/ @@ -53,12 +52,15 @@ .. |CIPSI| replace:: :abbr:`CIPSI (Configuration Interaction using a Perturbative Selection)` .. |CI| replace:: :abbr:`CI (Configuration Interaction)` .. |CISD| replace:: :abbr:`CISD (Configuration Interaction with Single and Double Excitations)` +.. |CASSCF| replace:: |CAS| - |SCF| .. |CIS| replace:: :abbr:`CIS (Configuration Interaction with Single Excitations)` -.. |DFT| replace:: :abbr:`DFT (Density Functional Theory)` .. |DDCI| replace:: :abbr:`DDCI (Difference Dedicated Configuration Interaction)` +.. |DFT| replace:: :abbr:`DFT (Density Functional Theory)` .. |DIIS| replace:: :abbr:`DIIS (Direct Inversion of the Iterative Subspace)` +.. |FCIQMC| replace:: |FCI| - |QMC| .. |FCI| replace:: :abbr:`FCI (Full Configuration Interaction)` .. |HF| replace:: :abbr:`HF (Hartree-Fock)` +.. |KS-DFT| replace:: :abbr:`KS-DFT (Kohn-Sham Density Functional Theory)` .. |MO| replace:: :abbr:`MO (Molecular Orbital)` .. |MOs| replace:: :abbr:`MOs (Molecular Orbitals)` .. |MP2| replace:: :abbr:`MP2 (Moller-Plesset second order perturbative correction)` @@ -67,15 +69,13 @@ .. |MRPT| replace:: :abbr:`MRPT (Multi-Reference Perturbation Theory)` .. |PT2| replace:: :abbr:`PT2 (Second order perturbative correction)` .. |QMC| replace:: :abbr:`QMC (Quantum Monte Carlo)` +.. |ROHF| replace:: :abbr:`ROHF (Restricted Open-Shell Hartree-Fock)` +.. |RSDFT| replace:: :abbr:`RSDFT (Range Separated Density Functional Theory)` +.. |RSH| replace:: :abbr:`RSH (Range Separated Hybrids)` .. |rst| replace:: :abbr:`RST (ReStructured Text)` .. |SCF| replace:: :abbr:`SCF (Self Consistent Field)` -.. |RSH| replace:: :abbr:`RSH (Range Separated Hybrids)` -.. |RSDFT| replace:: :abbr:`RSDFT (Range Separated Density Functional Theory)` -.. |KS-DFT| replace:: :abbr:`KS-DFT (Kohn-Sham Density Functional Theory)` .. |sCI| replace:: :abbr:`sCI (Selected-CI)` .. |WFT| replace:: :abbr:`WFT (Wave Function Theory)` -.. |CASSCF| replace:: |CAS| - |SCF| -.. |FCIQMC| replace:: |FCI| - |QMC| .. |kalpha| replace:: :math:`|\alpha \rangle` .. |H| replace:: :math:`\hat H` diff --git a/docs/source/conf.py b/docs/source/conf.py index 939793cd..8d6a023e 100644 --- a/docs/source/conf.py +++ b/docs/source/conf.py @@ -171,7 +171,7 @@ for f in os.listdir("users_guide"): for f in os.listdir("programs"): name = f.split('.')[0] - if name not in []: + if name not in [""]: filename = os.path.join("programs",name) man_pages.append( (filename, name, qpdoc, [author], 1) ) diff --git a/docs/source/intro/selected_ci.rst b/docs/source/intro/selected_ci.rst index 443a678f..21062e62 100644 --- a/docs/source/intro/selected_ci.rst +++ b/docs/source/intro/selected_ci.rst @@ -55,8 +55,6 @@ Simple Algorithm .. |SetDI| replace:: `\{|D_I\rangle\}^{(n)}` .. |Psi_n| replace:: `|\Psi^{(n)}\rangle` -.. |H| replace:: `\hat H` -.. |kalpha| replace:: `|\alpha\rangle` .. |kalpha_star| replace:: `\{ |\alpha \rangle \}_\star ^{(n)}` .. |ealpha| replace:: `e_\alpha` .. |EPT| replace:: `E_\text{PT2}` diff --git a/docs/source/modules/ao_basis.rst b/docs/source/modules/ao_basis.rst deleted file mode 100644 index f61e99e8..00000000 --- a/docs/source/modules/ao_basis.rst +++ /dev/null @@ -1,1245 +0,0 @@ -.. _module_ao_basis: - -.. program:: ao_basis - -.. default-role:: option - -======== -ao_basis -======== - -This module describes the atomic orbitals basis set. - -An |AO| :math:`\chi` centered on nucleus A is represented as: - -.. math:: - - \chi_i({\bf r}) = (x-X_A)^a (y-Y_A)^b (z-Z_A)^c \sum_k c_{ki} e^{-\gamma_{ki} |{\bf r} - {\bf R}_A|^2} - - -The |AO| coefficients are normalized as: - -.. math:: - - {\tilde c}_{ki} = \frac{c_{ki}}{ \int \left( (x-X_A)^a (y-Y_A)^b (z-Z_A)^c e^{-\gamma_{ki} |{\bf r} - {\bf R}_A|^2} \right)^2 dr} - -Warning: `ao_coef` contains the |AO| coefficients given in input. These do not -include the normalization constant of the |AO|. The `ao_coef_normalized` provider includes -this normalization factor. - -The |AOs| are also sorted by increasing exponent to accelerate the calculation of -the two electron integrals. - - - - - - -EZFIO parameters ----------------- - -.. option:: ao_basis - - Name of the |AO| basis set - - -.. option:: ao_num - - Number of |AOs| - - -.. option:: ao_prim_num - - Number of primitives per |AO| - - -.. option:: ao_prim_num_max - - Maximum number of primitives - - Default: =maxval(ao_basis.ao_prim_num) - -.. option:: ao_nucl - - Index of the nucleus on which the |AO| is centered - - -.. option:: ao_power - - Powers of x, y and z for each |AO| - - -.. option:: ao_coef - - Primitive coefficients, read from input. Those should not be used directly, as the MOs are expressed on the basis of **normalized** AOs. - - -.. option:: ao_expo - - Exponents for each primitive of each |AO| - - -.. option:: ao_md5 - - MD5 key, specific of the |AO| basis - - -.. option:: ao_cartesian - - If |true|, use |AOs| in Cartesian coordinates (6d,10f,...) - - Default: false - - -Providers ---------- - -.. c:var:: ao_coef_normalization_factor - - - File : :file:`ao_basis/aos.irp.f` - - .. code:: fortran - - double precision, allocatable :: ao_coef_normalized (ao_num,ao_prim_num_max) - double precision, allocatable :: ao_coef_normalization_factor (ao_num) - - - Coefficients including the |AO| normalization - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_coef` - * :c:data:`ao_expo` - * :c:data:`ao_num` - * :c:data:`ao_power` - * :c:data:`ao_prim_num` - * :c:data:`ao_prim_num_max` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_coef_normalization_libint_factor` - * :c:data:`ao_coef_normalized_ordered` - - -.. c:var:: ao_coef_normalization_libint_factor - - - File : :file:`ao_basis/aos.irp.f` - - .. code:: fortran - - double precision, allocatable :: ao_coef_normalization_libint_factor (ao_num) - - - |AO| normalization for interfacing with libint - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_coef_normalized` - * :c:data:`ao_expo` - * :c:data:`ao_l` - * :c:data:`ao_num` - * :c:data:`ao_prim_num` - - - -.. c:var:: ao_coef_normalized - - - File : :file:`ao_basis/aos.irp.f` - - .. code:: fortran - - double precision, allocatable :: ao_coef_normalized (ao_num,ao_prim_num_max) - double precision, allocatable :: ao_coef_normalization_factor (ao_num) - - - Coefficients including the |AO| normalization - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_coef` - * :c:data:`ao_expo` - * :c:data:`ao_num` - * :c:data:`ao_power` - * :c:data:`ao_prim_num` - * :c:data:`ao_prim_num_max` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_coef_normalization_libint_factor` - * :c:data:`ao_coef_normalized_ordered` - - -.. c:var:: ao_coef_normalized_ordered - - - File : :file:`ao_basis/aos.irp.f` - - .. code:: fortran - - double precision, allocatable :: ao_coef_normalized_ordered (ao_num,ao_prim_num_max) - double precision, allocatable :: ao_expo_ordered (ao_num,ao_prim_num_max) - - - Sorted primitives to accelerate 4 index |MO| transformation - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_coef_normalized` - * :c:data:`ao_expo` - * :c:data:`ao_num` - * :c:data:`ao_prim_num` - * :c:data:`ao_prim_num_max` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_coef_normalized_ordered_transp` - * :c:data:`ao_expo_ordered_transp` - - -.. c:var:: ao_coef_normalized_ordered_transp - - - File : :file:`ao_basis/aos.irp.f` - - .. code:: fortran - - double precision, allocatable :: ao_coef_normalized_ordered_transp (ao_prim_num_max,ao_num) - - - Transposed :c:data:`ao_coef_normalized_ordered` - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_coef_normalized_ordered` - * :c:data:`ao_num` - * :c:data:`ao_prim_num_max` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_coef_normalized_ordered_transp_per_nucl` - * :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:var:: ao_coef_normalized_ordered_transp_per_nucl - - - File : :file:`ao_basis/aos_transp.irp.f` - - .. code:: fortran - - double precision, allocatable :: ao_coef_normalized_ordered_transp_per_nucl (ao_prim_num_max,N_AOs_max,nucl_num) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_coef_normalized_ordered_transp` - * :c:data:`ao_prim_num` - * :c:data:`ao_prim_num_max` - * :c:data:`nucl_aos_transposed` - * :c:data:`nucl_n_aos` - * :c:data:`nucl_num` - - - -.. c:var:: ao_expo_ordered - - - File : :file:`ao_basis/aos.irp.f` - - .. code:: fortran - - double precision, allocatable :: ao_coef_normalized_ordered (ao_num,ao_prim_num_max) - double precision, allocatable :: ao_expo_ordered (ao_num,ao_prim_num_max) - - - Sorted primitives to accelerate 4 index |MO| transformation - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_coef_normalized` - * :c:data:`ao_expo` - * :c:data:`ao_num` - * :c:data:`ao_prim_num` - * :c:data:`ao_prim_num_max` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_coef_normalized_ordered_transp` - * :c:data:`ao_expo_ordered_transp` - - -.. c:var:: ao_expo_ordered_transp - - - File : :file:`ao_basis/aos.irp.f` - - .. code:: fortran - - double precision, allocatable :: ao_expo_ordered_transp (ao_prim_num_max,ao_num) - - - Transposed :c:data:`ao_expo_ordered` - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_coef_normalized_ordered` - * :c:data:`ao_num` - * :c:data:`ao_prim_num_max` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_deriv2_x` - * :c:data:`ao_deriv_1_x` - * :c:data:`ao_dipole_x` - * :c:data:`ao_expo_ordered_transp_per_nucl` - * :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:var:: ao_expo_ordered_transp_per_nucl - - - File : :file:`ao_basis/aos_transp.irp.f` - - .. code:: fortran - - double precision, allocatable :: ao_expo_ordered_transp_per_nucl (ao_prim_num_max,N_AOs_max,nucl_num) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_expo_ordered_transp` - * :c:data:`ao_prim_num` - * :c:data:`ao_prim_num_max` - * :c:data:`nucl_aos_transposed` - * :c:data:`nucl_n_aos` - * :c:data:`nucl_num` - - - -.. c:var:: ao_l - - - File : :file:`ao_basis/aos.irp.f` - - .. code:: fortran - - integer, allocatable :: ao_l (ao_num) - integer :: ao_l_max - character*(128), allocatable :: ao_l_char (ao_num) - - - :math:`l` value of the |AO|: :math`a+b+c` in :math:`x^a y^b z^c` - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_num` - * :c:data:`ao_power` - * :c:data:`l_to_charater` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_cart_to_sphe_coef` - * :c:data:`ao_coef_normalization_libint_factor` - * :c:data:`ao_l_char_space` - * :c:data:`nucl_list_shell_aos` - - -.. c:var:: ao_l_char - - - File : :file:`ao_basis/aos.irp.f` - - .. code:: fortran - - integer, allocatable :: ao_l (ao_num) - integer :: ao_l_max - character*(128), allocatable :: ao_l_char (ao_num) - - - :math:`l` value of the |AO|: :math`a+b+c` in :math:`x^a y^b z^c` - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_num` - * :c:data:`ao_power` - * :c:data:`l_to_charater` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_cart_to_sphe_coef` - * :c:data:`ao_coef_normalization_libint_factor` - * :c:data:`ao_l_char_space` - * :c:data:`nucl_list_shell_aos` - - -.. c:var:: ao_l_char_space - - - File : :file:`ao_basis/aos.irp.f` - - .. code:: fortran - - character*(4), allocatable :: ao_l_char_space (ao_num) - - - Converts an l value to a string - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_l` - * :c:data:`ao_num` - * :c:data:`ao_power` - - - -.. c:var:: ao_l_max - - - File : :file:`ao_basis/aos.irp.f` - - .. code:: fortran - - integer, allocatable :: ao_l (ao_num) - integer :: ao_l_max - character*(128), allocatable :: ao_l_char (ao_num) - - - :math:`l` value of the |AO|: :math`a+b+c` in :math:`x^a y^b z^c` - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_num` - * :c:data:`ao_power` - * :c:data:`l_to_charater` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_cart_to_sphe_coef` - * :c:data:`ao_coef_normalization_libint_factor` - * :c:data:`ao_l_char_space` - * :c:data:`nucl_list_shell_aos` - - -.. c:var:: ao_power_ordered_transp_per_nucl - - - File : :file:`ao_basis/aos_transp.irp.f` - - .. code:: fortran - - integer, allocatable :: ao_power_ordered_transp_per_nucl (3,N_AOs_max,nucl_num) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_power` - * :c:data:`nucl_aos_transposed` - * :c:data:`nucl_n_aos` - * :c:data:`nucl_num` - - - -.. c:var:: ao_prim_num_max - - - File : :file:`ao_basis/aos.irp.f` - - .. code:: fortran - - integer :: ao_prim_num_max - - - Max number of primitives. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_prim_num` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_coef` - * :c:data:`ao_coef_normalized` - * :c:data:`ao_coef_normalized_ordered` - * :c:data:`ao_coef_normalized_ordered_transp` - * :c:data:`ao_coef_normalized_ordered_transp_per_nucl` - * :c:data:`ao_expo` - * :c:data:`ao_expo_ordered_transp` - * :c:data:`ao_expo_ordered_transp_per_nucl` - - -.. c:var:: cart_to_sphe_0 - - - File : :file:`ao_basis/spherical_to_cartesian.irp.f` - - .. code:: fortran - - double precision, allocatable :: cart_to_sphe_0 (1,1) - - - Spherical -> Cartesian Transformation matrix for l=0 - - - -.. c:var:: cart_to_sphe_1 - - - File : :file:`ao_basis/spherical_to_cartesian.irp.f` - - .. code:: fortran - - double precision, allocatable :: cart_to_sphe_1 (3,3) - - - Spherical -> Cartesian Transformation matrix for l=1 - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_cart_to_sphe_coef` - - -.. c:var:: cart_to_sphe_2 - - - File : :file:`ao_basis/spherical_to_cartesian.irp.f` - - .. code:: fortran - - double precision, allocatable :: cart_to_sphe_2 (6,5) - - - Spherical -> Cartesian Transformation matrix for l=2 - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_cart_to_sphe_coef` - - -.. c:var:: cart_to_sphe_3 - - - File : :file:`ao_basis/spherical_to_cartesian.irp.f` - - .. code:: fortran - - double precision, allocatable :: cart_to_sphe_3 (10,7) - - - Spherical -> Cartesian Transformation matrix for l=3 - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_cart_to_sphe_coef` - - -.. c:var:: cart_to_sphe_4 - - - File : :file:`ao_basis/spherical_to_cartesian.irp.f` - - .. code:: fortran - - double precision, allocatable :: cart_to_sphe_4 (15,9) - - - Spherical -> Cartesian Transformation matrix for l=4 - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_cart_to_sphe_coef` - - -.. c:var:: cart_to_sphe_5 - - - File : :file:`ao_basis/spherical_to_cartesian.irp.f` - - .. code:: fortran - - double precision, allocatable :: cart_to_sphe_5 (21,11) - - - Spherical -> Cartesian Transformation matrix for l=5 - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_cart_to_sphe_coef` - - -.. c:var:: cart_to_sphe_6 - - - File : :file:`ao_basis/spherical_to_cartesian.irp.f` - - .. code:: fortran - - double precision, allocatable :: cart_to_sphe_6 (28,13) - - - Spherical -> Cartesian Transformation matrix for l=6 - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_cart_to_sphe_coef` - - -.. c:var:: cart_to_sphe_7 - - - File : :file:`ao_basis/spherical_to_cartesian.irp.f` - - .. code:: fortran - - double precision, allocatable :: cart_to_sphe_7 (36,15) - - - Spherical -> Cartesian Transformation matrix for l=7 - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_cart_to_sphe_coef` - - -.. c:var:: cart_to_sphe_8 - - - File : :file:`ao_basis/spherical_to_cartesian.irp.f` - - .. code:: fortran - - double precision, allocatable :: cart_to_sphe_8 (45,17) - - - Spherical -> Cartesian Transformation matrix for l=8 - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_cart_to_sphe_coef` - - -.. c:var:: cart_to_sphe_9 - - - File : :file:`ao_basis/spherical_to_cartesian.irp.f` - - .. code:: fortran - - double precision, allocatable :: cart_to_sphe_9 (55,19) - - - Spherical -> Cartesian Transformation matrix for l=9 - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_cart_to_sphe_coef` - - -.. c:var:: l_to_charater - - - File : :file:`ao_basis/aos.irp.f` - - .. code:: fortran - - character*(128), allocatable :: l_to_charater (0:7) - - - Character corresponding to the "l" value of an |AO| - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_l` - - -.. c:var:: n_aos_max - - - File : :file:`ao_basis/aos.irp.f` - - .. code:: fortran - - integer, allocatable :: nucl_n_aos (nucl_num) - integer :: n_aos_max - - - Number of |AOs| per atom - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_nucl` - * :c:data:`ao_num` - * :c:data:`nucl_num` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_coef_normalized_ordered_transp_per_nucl` - * :c:data:`ao_expo_ordered_transp_per_nucl` - * :c:data:`ao_power_ordered_transp_per_nucl` - * :c:data:`nucl_aos` - * :c:data:`nucl_aos_transposed` - * :c:data:`nucl_list_shell_aos` - - -.. c:var:: n_pt_max_i_x - - - File : :file:`ao_basis/dimensions_integrals.irp.f` - - .. code:: fortran - - integer :: n_pt_max_integrals - integer :: n_pt_max_i_x - - - Number of points used in the numerical integrations. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_power` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_integrals_n_e` - * :c:data:`ao_integrals_n_e_per_atom` - * :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:`gauleg_t2` - - -.. c:var:: n_pt_max_integrals - - - File : :file:`ao_basis/dimensions_integrals.irp.f` - - .. code:: fortran - - integer :: n_pt_max_integrals - integer :: n_pt_max_i_x - - - Number of points used in the numerical integrations. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_power` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_integrals_n_e` - * :c:data:`ao_integrals_n_e_per_atom` - * :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:`gauleg_t2` - - -.. c:var:: nucl_aos - - - File : :file:`ao_basis/aos.irp.f` - - .. code:: fortran - - integer, allocatable :: nucl_aos (nucl_num,N_AOs_max) - - - List of |AOs| centered on each atom - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_nucl` - * :c:data:`ao_num` - * :c:data:`nucl_n_aos` - * :c:data:`nucl_num` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`nucl_aos_transposed` - * :c:data:`nucl_list_shell_aos` - - -.. c:var:: nucl_aos_transposed - - - File : :file:`ao_basis/aos_transp.irp.f` - - .. code:: fortran - - integer, allocatable :: nucl_aos_transposed (N_AOs_max,nucl_num) - - - List of AOs attached on each atom - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_nucl` - * :c:data:`ao_num` - * :c:data:`nucl_aos` - * :c:data:`nucl_n_aos` - * :c:data:`nucl_num` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_coef_normalized_ordered_transp_per_nucl` - * :c:data:`ao_expo_ordered_transp_per_nucl` - * :c:data:`ao_power_ordered_transp_per_nucl` - - -.. c:var:: nucl_list_shell_aos - - - File : :file:`ao_basis/aos.irp.f` - - .. code:: fortran - - integer, allocatable :: nucl_list_shell_aos (nucl_num,N_AOs_max) - integer, allocatable :: nucl_num_shell_aos (nucl_num) - - - Index of the shell type |AOs| and of the corresponding |AOs| - By convention, for p,d,f and g |AOs|, we take the index - of the |AO| with the the corresponding power in the x axis - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_l` - * :c:data:`ao_power` - * :c:data:`nucl_aos` - * :c:data:`nucl_n_aos` - * :c:data:`nucl_num` - - - -.. c:var:: nucl_n_aos - - - File : :file:`ao_basis/aos.irp.f` - - .. code:: fortran - - integer, allocatable :: nucl_n_aos (nucl_num) - integer :: n_aos_max - - - Number of |AOs| per atom - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_nucl` - * :c:data:`ao_num` - * :c:data:`nucl_num` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_coef_normalized_ordered_transp_per_nucl` - * :c:data:`ao_expo_ordered_transp_per_nucl` - * :c:data:`ao_power_ordered_transp_per_nucl` - * :c:data:`nucl_aos` - * :c:data:`nucl_aos_transposed` - * :c:data:`nucl_list_shell_aos` - - -.. c:var:: nucl_num_shell_aos - - - File : :file:`ao_basis/aos.irp.f` - - .. code:: fortran - - integer, allocatable :: nucl_list_shell_aos (nucl_num,N_AOs_max) - integer, allocatable :: nucl_num_shell_aos (nucl_num) - - - Index of the shell type |AOs| and of the corresponding |AOs| - By convention, for p,d,f and g |AOs|, we take the index - of the |AO| with the the corresponding power in the x axis - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_l` - * :c:data:`ao_power` - * :c:data:`nucl_aos` - * :c:data:`nucl_n_aos` - * :c:data:`nucl_num` - - - - -Subroutines / functions ------------------------ - -.. c:function:: ao_power_index: - - - File : :file:`ao_basis/aos.irp.f` - - .. code:: fortran - - integer function ao_power_index(nx,ny,nz) - - - Unique index given to a triplet of powers: - - :math:`\frac{1}{2} (l-n_x) (l-n_x+1) + n_z + 1` - - -.. c:function:: ao_value: - - - File : :file:`ao_basis/aos_value.irp.f` - - .. code:: fortran - - double precision function ao_value(i,r) - - - return the value of the ith ao at point r - - Needs: - - .. hlist:: - :columns: 3 - - * :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` - - -.. c:function:: give_all_aos_and_grad_and_lapl_at_r: - - - File : :file:`ao_basis/aos_value.irp.f` - - .. code:: fortran - - subroutine give_all_aos_and_grad_and_lapl_at_r(r,aos_array,aos_grad_array,aos_lapl_array) - - - input : r(1) ==> r(1) = x, r(2) = y, r(3) = z - output : aos_array(i) = ao(i) evaluated at r - : aos_grad_array(1,i) = gradient X of the ao(i) evaluated at r - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_expo_ordered_transp_per_nucl` - * :c:data:`ao_power_ordered_transp_per_nucl` - * :c:data:`nucl_n_aos` - * :c:data:`ao_num` - * :c:data:`ao_prim_num` - * :c:data:`ao_coef_normalized_ordered_transp_per_nucl` - * :c:data:`nucl_aos_transposed` - * :c:data:`nucl_coord` - * :c:data:`nucl_num` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`give_all_mos_and_grad_and_lapl_at_r` - - -.. c:function:: give_all_aos_and_grad_at_r: - - - File : :file:`ao_basis/aos_value.irp.f` - - .. code:: fortran - - subroutine give_all_aos_and_grad_at_r(r,aos_array,aos_grad_array) - - - input : r(1) ==> r(1) = x, r(2) = y, r(3) = z - output : aos_array(i) = ao(i) evaluated at r - : aos_grad_array(1,i) = gradient X of the ao(i) evaluated at r - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_expo_ordered_transp_per_nucl` - * :c:data:`ao_power_ordered_transp_per_nucl` - * :c:data:`nucl_n_aos` - * :c:data:`ao_num` - * :c:data:`ao_prim_num` - * :c:data:`ao_coef_normalized_ordered_transp_per_nucl` - * :c:data:`nucl_aos_transposed` - * :c:data:`nucl_coord` - * :c:data:`nucl_num` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`give_all_mos_and_grad_at_r` - - -.. c:function:: give_all_aos_at_r: - - - File : :file:`ao_basis/aos_value.irp.f` - - .. code:: fortran - - subroutine give_all_aos_at_r(r,aos_array) - - - input : r == r(1) = x and so on - aos_array(i) = aos(i) evaluated in r - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_expo_ordered_transp_per_nucl` - * :c:data:`ao_power_ordered_transp_per_nucl` - * :c:data:`nucl_n_aos` - * :c:data:`ao_num` - * :c:data:`ao_prim_num` - * :c:data:`ao_coef_normalized_ordered_transp_per_nucl` - * :c:data:`nucl_aos_transposed` - * :c:data:`nucl_coord` - * :c:data:`nucl_num` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`give_all_mos_at_r` - - -.. c:function:: give_all_aos_at_r_old: - - - File : :file:`ao_basis/aos_value.irp.f` - - .. code:: fortran - - subroutine give_all_aos_at_r_old(r,aos_array) - - - gives the values of aos at a given point r - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_num` - - -.. c:function:: primitive_value: - - - File : :file:`ao_basis/aos_value.irp.f` - - .. code:: fortran - - double precision function primitive_value(i,j,r) - - - return the value of the jth primitive of ith ao at point r WITHOUT THE COEF - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_expo_ordered_transp` - * :c:data:`ao_nucl` - * :c:data:`nucl_coord` - * :c:data:`ao_power` - diff --git a/docs/source/modules/ao_one_e_ints.rst b/docs/source/modules/ao_one_e_ints.rst deleted file mode 100644 index 53f5844c..00000000 --- a/docs/source/modules/ao_one_e_ints.rst +++ /dev/null @@ -1,2015 +0,0 @@ -.. _module_ao_one_e_ints: - -.. program:: ao_one_e_ints - -.. default-role:: option - -================== -ao_one_e_integrals -================== - -All the one-electron integrals in the |AO| basis are here. - -The most important providers for usual quantum-chemistry calculation are: - -* `ao_kinetic_integral` which are the kinetic operator integrals on the |AO| basis (see :file:`kin_ao_ints.irp.f`) -* `ao_nucl_elec_integral` which are the nuclear-elctron operator integrals on the |AO| basis (see :file:`pot_ao_ints.irp.f`) -* `ao_one_e_integrals` which are the the h_core operator integrals on the |AO| basis (see :file:`ao_mono_ints.irp.f`) - - -Note that you can find other interesting integrals related to the position operator in :file:`spread_dipole_ao.irp.f`. - - - -EZFIO parameters ----------------- - -.. option:: ao_integrals_e_n - - Nucleus-electron integrals in |AO| basis set - - -.. option:: io_ao_integrals_e_n - - Read/Write |AO| nucleus-electron attraction integrals from/to disk [ Write | Read | None ] - - Default: None - -.. option:: ao_integrals_kinetic - - Kinetic energy integrals in |AO| basis set - - -.. option:: io_ao_integrals_kinetic - - Read/Write |AO| kinetic integrals from/to disk [ Write | Read | None ] - - Default: None - -.. option:: ao_integrals_pseudo - - Pseudopotential integrals in |AO| basis set - - -.. option:: io_ao_integrals_pseudo - - Read/Write |AO| pseudopotential integrals from/to disk [ Write | Read | None ] - - Default: None - -.. option:: ao_integrals_overlap - - Overlap integrals in |AO| basis set - - -.. option:: io_ao_integrals_overlap - - Read/Write |AO| overlap integrals from/to disk [ Write | Read | None ] - - Default: None - -.. option:: ao_one_e_integrals - - Combined integrals in |AO| basis set - - -.. option:: io_ao_one_e_integrals - - Read/Write |AO| one-electron integrals from/to disk [ Write | Read | None ] - - Default: None - - -Providers ---------- - -.. c:var:: ao_cart_to_sphe_coef - - - File : :file:`ao_one_e_ints/ao_ortho_canonical.irp.f` - - .. code:: fortran - - double precision, allocatable :: ao_cart_to_sphe_coef (ao_num,ao_num) - integer :: ao_cart_to_sphe_num - - - Coefficients to go from cartesian to spherical coordinates in the current - basis set - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_l` - * :c:data:`ao_num` - * :c:data:`ao_power` - * :c:data:`cart_to_sphe_1` - * :c:data:`cart_to_sphe_2` - * :c:data:`cart_to_sphe_3` - * :c:data:`cart_to_sphe_4` - * :c:data:`cart_to_sphe_5` - * :c:data:`cart_to_sphe_6` - * :c:data:`cart_to_sphe_7` - * :c:data:`cart_to_sphe_8` - * :c:data:`cart_to_sphe_9` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_cart_to_sphe_inv` - * :c:data:`ao_cart_to_sphe_overlap` - * :c:data:`ao_ortho_canonical_coef` - - -.. c:var:: ao_cart_to_sphe_inv - - - File : :file:`ao_one_e_ints/ao_ortho_canonical.irp.f` - - .. code:: fortran - - double precision, allocatable :: ao_cart_to_sphe_inv (ao_cart_to_sphe_num,ao_num) - - - Inverse of :c:data:`ao_cart_to_sphe_coef` - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_cart_to_sphe_coef` - * :c:data:`ao_num` - - - -.. c:var:: ao_cart_to_sphe_num - - - File : :file:`ao_one_e_ints/ao_ortho_canonical.irp.f` - - .. code:: fortran - - double precision, allocatable :: ao_cart_to_sphe_coef (ao_num,ao_num) - integer :: ao_cart_to_sphe_num - - - Coefficients to go from cartesian to spherical coordinates in the current - basis set - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_l` - * :c:data:`ao_num` - * :c:data:`ao_power` - * :c:data:`cart_to_sphe_1` - * :c:data:`cart_to_sphe_2` - * :c:data:`cart_to_sphe_3` - * :c:data:`cart_to_sphe_4` - * :c:data:`cart_to_sphe_5` - * :c:data:`cart_to_sphe_6` - * :c:data:`cart_to_sphe_7` - * :c:data:`cart_to_sphe_8` - * :c:data:`cart_to_sphe_9` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_cart_to_sphe_inv` - * :c:data:`ao_cart_to_sphe_overlap` - * :c:data:`ao_ortho_canonical_coef` - - -.. c:var:: ao_cart_to_sphe_overlap - - - File : :file:`ao_one_e_ints/ao_ortho_canonical.irp.f` - - .. code:: fortran - - double precision, allocatable :: ao_cart_to_sphe_overlap (ao_cart_to_sphe_num,ao_cart_to_sphe_num) - - - |AO| overlap matrix in the spherical basis set - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_cart_to_sphe_coef` - * :c:data:`ao_num` - * :c:data:`ao_overlap` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_ortho_canonical_coef` - - -.. c:var:: ao_deriv2_x - - - File : :file:`ao_one_e_ints/kin_ao_ints.irp.f` - - .. code:: fortran - - double precision, allocatable :: ao_deriv2_x (ao_num,ao_num) - double precision, allocatable :: ao_deriv2_y (ao_num,ao_num) - double precision, allocatable :: ao_deriv2_z (ao_num,ao_num) - - - Second derivative matrix elements in the |AO| basis. - - :math:`{\tt ao\_deriv2\_x} = - \langle \chi_i(x,y,z) | \frac{\partial^2}{\partial x^2} |\chi_j (x,y,z) \rangle` - - - 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:`nucl_coord` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_kinetic_integrals` - - -.. c:var:: ao_deriv2_y - - - File : :file:`ao_one_e_ints/kin_ao_ints.irp.f` - - .. code:: fortran - - double precision, allocatable :: ao_deriv2_x (ao_num,ao_num) - double precision, allocatable :: ao_deriv2_y (ao_num,ao_num) - double precision, allocatable :: ao_deriv2_z (ao_num,ao_num) - - - Second derivative matrix elements in the |AO| basis. - - :math:`{\tt ao\_deriv2\_x} = - \langle \chi_i(x,y,z) | \frac{\partial^2}{\partial x^2} |\chi_j (x,y,z) \rangle` - - - 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:`nucl_coord` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_kinetic_integrals` - - -.. c:var:: ao_deriv2_z - - - File : :file:`ao_one_e_ints/kin_ao_ints.irp.f` - - .. code:: fortran - - double precision, allocatable :: ao_deriv2_x (ao_num,ao_num) - double precision, allocatable :: ao_deriv2_y (ao_num,ao_num) - double precision, allocatable :: ao_deriv2_z (ao_num,ao_num) - - - Second derivative matrix elements in the |AO| basis. - - :math:`{\tt ao\_deriv2\_x} = - \langle \chi_i(x,y,z) | \frac{\partial^2}{\partial x^2} |\chi_j (x,y,z) \rangle` - - - 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:`nucl_coord` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_kinetic_integrals` - - -.. c:var:: ao_deriv_1_x - - - File : :file:`ao_one_e_ints/spread_dipole_ao.irp.f` - - .. code:: fortran - - double precision, allocatable :: ao_deriv_1_x (ao_num,ao_num) - double precision, allocatable :: ao_deriv_1_y (ao_num,ao_num) - double precision, allocatable :: ao_deriv_1_z (ao_num,ao_num) - - - * array of the integrals of AO_i * d/dx AO_j - - * array of the integrals of AO_i * d/dy AO_j - - * array of the integrals of AO_i * d/dz AO_j - - 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:`nucl_coord` - - - -.. c:var:: ao_deriv_1_y - - - File : :file:`ao_one_e_ints/spread_dipole_ao.irp.f` - - .. code:: fortran - - double precision, allocatable :: ao_deriv_1_x (ao_num,ao_num) - double precision, allocatable :: ao_deriv_1_y (ao_num,ao_num) - double precision, allocatable :: ao_deriv_1_z (ao_num,ao_num) - - - * array of the integrals of AO_i * d/dx AO_j - - * array of the integrals of AO_i * d/dy AO_j - - * array of the integrals of AO_i * d/dz AO_j - - 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:`nucl_coord` - - - -.. c:var:: ao_deriv_1_z - - - File : :file:`ao_one_e_ints/spread_dipole_ao.irp.f` - - .. code:: fortran - - double precision, allocatable :: ao_deriv_1_x (ao_num,ao_num) - double precision, allocatable :: ao_deriv_1_y (ao_num,ao_num) - double precision, allocatable :: ao_deriv_1_z (ao_num,ao_num) - - - * array of the integrals of AO_i * d/dx AO_j - - * array of the integrals of AO_i * d/dy AO_j - - * array of the integrals of AO_i * d/dz AO_j - - 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:`nucl_coord` - - - -.. c:var:: ao_dipole_x - - - File : :file:`ao_one_e_ints/spread_dipole_ao.irp.f` - - .. code:: fortran - - double precision, allocatable :: ao_dipole_x (ao_num,ao_num) - double precision, allocatable :: ao_dipole_y (ao_num,ao_num) - double precision, allocatable :: ao_dipole_z (ao_num,ao_num) - - - * array of the integrals of AO_i * x AO_j - - * array of the integrals of AO_i * y AO_j - - * array of the integrals of AO_i * z AO_j - - 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:`nucl_coord` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_dipole_x` - - -.. c:var:: ao_dipole_y - - - File : :file:`ao_one_e_ints/spread_dipole_ao.irp.f` - - .. code:: fortran - - double precision, allocatable :: ao_dipole_x (ao_num,ao_num) - double precision, allocatable :: ao_dipole_y (ao_num,ao_num) - double precision, allocatable :: ao_dipole_z (ao_num,ao_num) - - - * array of the integrals of AO_i * x AO_j - - * array of the integrals of AO_i * y AO_j - - * array of the integrals of AO_i * z AO_j - - 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:`nucl_coord` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_dipole_x` - - -.. c:var:: ao_dipole_z - - - File : :file:`ao_one_e_ints/spread_dipole_ao.irp.f` - - .. code:: fortran - - double precision, allocatable :: ao_dipole_x (ao_num,ao_num) - double precision, allocatable :: ao_dipole_y (ao_num,ao_num) - double precision, allocatable :: ao_dipole_z (ao_num,ao_num) - - - * array of the integrals of AO_i * x AO_j - - * array of the integrals of AO_i * y AO_j - - * array of the integrals of AO_i * z AO_j - - 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:`nucl_coord` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_dipole_x` - - -.. c:var:: ao_integrals_n_e - - - File : :file:`ao_one_e_ints/pot_ao_ints.irp.f` - - .. code:: fortran - - double precision, allocatable :: ao_integrals_n_e (ao_num,ao_num) - - - Nucleus-electron interaction, in the |AO| basis set. - - :math:`\langle \chi_i | -\sum_A \frac{1}{|r-R_A|} | \chi_j \rangle` - - 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_charge` - * :c:data:`nucl_coord` - * :c:data:`nucl_num` - * :c:data:`read_ao_integrals_e_n` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_one_e_integrals` - * :c:data:`ao_ortho_canonical_nucl_elec_integrals` - * :c:data:`ao_ortho_lowdin_nucl_elec_integrals` - * :c:data:`mo_integrals_n_e` - - -.. c:var:: ao_integrals_n_e_per_atom - - - File : :file:`ao_one_e_ints/pot_ao_ints.irp.f` - - .. code:: fortran - - double precision, allocatable :: ao_integrals_n_e_per_atom (ao_num,ao_num,nucl_num) - - - Nucleus-electron interaction in the |AO| basis set, per atom A. - - :math:`\langle \chi_i | -\frac{1}{|r-R_A|} | \chi_j \rangle` - - 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` - * :c:data:`nucl_num` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_integrals_n_e_per_atom` - - -.. c:var:: ao_kinetic_integrals - - - File : :file:`ao_one_e_ints/kin_ao_ints.irp.f` - - .. code:: fortran - - double precision, allocatable :: ao_kinetic_integrals (ao_num,ao_num) - - - Kinetic energy integrals in the |AO| basis. - - :math:`\langle \chi_i |\hat{T}| \chi_j \rangle` - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_deriv2_x` - * :c:data:`ao_num` - * :c:data:`read_ao_integrals_kinetic` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_one_e_integrals` - * :c:data:`mo_kinetic_integrals` - - -.. c:var:: ao_one_e_integrals - - - File : :file:`ao_one_e_ints/ao_one_e_ints.irp.f` - - .. code:: fortran - - double precision, allocatable :: ao_one_e_integrals (ao_num,ao_num) - double precision, allocatable :: ao_one_e_integrals_diag (ao_num) - - - One-electron Hamiltonian in the |AO| basis. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_integrals_n_e` - * :c:data:`ao_kinetic_integrals` - * :c:data:`ao_num` - * :c:data:`ao_pseudo_integrals` - * :c:data:`do_pseudo` - * :c:data:`read_ao_one_e_integrals` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`fock_matrix_ao_alpha` - * :c:data:`hf_energy` - * :c:data:`scf_energy` - - -.. c:var:: ao_one_e_integrals_diag - - - File : :file:`ao_one_e_ints/ao_one_e_ints.irp.f` - - .. code:: fortran - - double precision, allocatable :: ao_one_e_integrals (ao_num,ao_num) - double precision, allocatable :: ao_one_e_integrals_diag (ao_num) - - - One-electron Hamiltonian in the |AO| basis. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_integrals_n_e` - * :c:data:`ao_kinetic_integrals` - * :c:data:`ao_num` - * :c:data:`ao_pseudo_integrals` - * :c:data:`do_pseudo` - * :c:data:`read_ao_one_e_integrals` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`fock_matrix_ao_alpha` - * :c:data:`hf_energy` - * :c:data:`scf_energy` - - -.. c:var:: ao_ortho_canonical_coef - - - File : :file:`ao_one_e_ints/ao_ortho_canonical.irp.f` - - .. code:: fortran - - double precision, allocatable :: ao_ortho_canonical_coef (ao_num,ao_num) - integer :: ao_ortho_canonical_num - - - matrix of the coefficients of the mos generated by the - orthonormalization by the S^{-1/2} canonical transformation of the aos - ao_ortho_canonical_coef(i,j) = coefficient of the ith ao on the jth ao_ortho_canonical orbital - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_cart_to_sphe_coef` - * :c:data:`ao_cart_to_sphe_overlap` - * :c:data:`ao_cartesian` - * :c:data:`ao_num` - * :c:data:`ao_overlap` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_ortho_canonical_coef_inv` - * :c:data:`ao_ortho_canonical_nucl_elec_integrals` - * :c:data:`ao_ortho_canonical_overlap` - * :c:data:`mo_coef` - * :c:data:`mo_num` - - -.. c:var:: ao_ortho_canonical_coef_inv - - - File : :file:`ao_one_e_ints/ao_ortho_canonical.irp.f` - - .. code:: fortran - - double precision, allocatable :: ao_ortho_canonical_coef_inv (ao_num,ao_num) - - - ao_ortho_canonical_coef^(-1) - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_num` - * :c:data:`ao_ortho_canonical_coef` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_coef_in_ao_ortho_basis` - - -.. c:var:: ao_ortho_canonical_num - - - File : :file:`ao_one_e_ints/ao_ortho_canonical.irp.f` - - .. code:: fortran - - double precision, allocatable :: ao_ortho_canonical_coef (ao_num,ao_num) - integer :: ao_ortho_canonical_num - - - matrix of the coefficients of the mos generated by the - orthonormalization by the S^{-1/2} canonical transformation of the aos - ao_ortho_canonical_coef(i,j) = coefficient of the ith ao on the jth ao_ortho_canonical orbital - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_cart_to_sphe_coef` - * :c:data:`ao_cart_to_sphe_overlap` - * :c:data:`ao_cartesian` - * :c:data:`ao_num` - * :c:data:`ao_overlap` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_ortho_canonical_coef_inv` - * :c:data:`ao_ortho_canonical_nucl_elec_integrals` - * :c:data:`ao_ortho_canonical_overlap` - * :c:data:`mo_coef` - * :c:data:`mo_num` - - -.. c:var:: ao_ortho_canonical_overlap - - - File : :file:`ao_one_e_ints/ao_ortho_canonical.irp.f` - - .. code:: fortran - - double precision, allocatable :: ao_ortho_canonical_overlap (ao_ortho_canonical_num,ao_ortho_canonical_num) - - - overlap matrix of the ao_ortho_canonical. - Expected to be the Identity - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_num` - * :c:data:`ao_ortho_canonical_coef` - * :c:data:`ao_overlap` - - - -.. c:var:: ao_overlap - - - File : :file:`ao_one_e_ints/ao_overlap.irp.f` - - .. code:: fortran - - double precision, allocatable :: ao_overlap (ao_num,ao_num) - double precision, allocatable :: ao_overlap_x (ao_num,ao_num) - double precision, allocatable :: ao_overlap_y (ao_num,ao_num) - double precision, allocatable :: ao_overlap_z (ao_num,ao_num) - - - Overlap between atomic basis functions: - - :math:`\int \chi_i(r) \chi_j(r) dr` - - 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:`nucl_coord` - * :c:data:`read_ao_integrals_overlap` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_cart_to_sphe_overlap` - * :c:data:`ao_ortho_canonical_coef` - * :c:data:`ao_ortho_canonical_overlap` - * :c:data:`ao_ortho_lowdin_coef` - * :c:data:`ao_ortho_lowdin_overlap` - * :c:data:`fps_spf_matrix_ao` - * :c:data:`mo_overlap` - * :c:data:`s_half` - * :c:data:`s_half_inv` - * :c:data:`s_inv` - * :c:data:`s_mo_coef` - - -.. c:var:: ao_overlap_abs - - - File : :file:`ao_one_e_ints/ao_overlap.irp.f` - - .. code:: fortran - - double precision, allocatable :: ao_overlap_abs (ao_num,ao_num) - - - Overlap between absolute values of atomic basis functions: - - :math:`\int |\chi_i(r)| |\chi_j(r)| dr` - - 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:`nucl_coord` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_two_e_integral_alpha` - * :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_vv_from_ao` - - -.. c:var:: ao_overlap_x - - - File : :file:`ao_one_e_ints/ao_overlap.irp.f` - - .. code:: fortran - - double precision, allocatable :: ao_overlap (ao_num,ao_num) - double precision, allocatable :: ao_overlap_x (ao_num,ao_num) - double precision, allocatable :: ao_overlap_y (ao_num,ao_num) - double precision, allocatable :: ao_overlap_z (ao_num,ao_num) - - - Overlap between atomic basis functions: - - :math:`\int \chi_i(r) \chi_j(r) dr` - - 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:`nucl_coord` - * :c:data:`read_ao_integrals_overlap` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_cart_to_sphe_overlap` - * :c:data:`ao_ortho_canonical_coef` - * :c:data:`ao_ortho_canonical_overlap` - * :c:data:`ao_ortho_lowdin_coef` - * :c:data:`ao_ortho_lowdin_overlap` - * :c:data:`fps_spf_matrix_ao` - * :c:data:`mo_overlap` - * :c:data:`s_half` - * :c:data:`s_half_inv` - * :c:data:`s_inv` - * :c:data:`s_mo_coef` - - -.. c:var:: ao_overlap_y - - - File : :file:`ao_one_e_ints/ao_overlap.irp.f` - - .. code:: fortran - - double precision, allocatable :: ao_overlap (ao_num,ao_num) - double precision, allocatable :: ao_overlap_x (ao_num,ao_num) - double precision, allocatable :: ao_overlap_y (ao_num,ao_num) - double precision, allocatable :: ao_overlap_z (ao_num,ao_num) - - - Overlap between atomic basis functions: - - :math:`\int \chi_i(r) \chi_j(r) dr` - - 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:`nucl_coord` - * :c:data:`read_ao_integrals_overlap` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_cart_to_sphe_overlap` - * :c:data:`ao_ortho_canonical_coef` - * :c:data:`ao_ortho_canonical_overlap` - * :c:data:`ao_ortho_lowdin_coef` - * :c:data:`ao_ortho_lowdin_overlap` - * :c:data:`fps_spf_matrix_ao` - * :c:data:`mo_overlap` - * :c:data:`s_half` - * :c:data:`s_half_inv` - * :c:data:`s_inv` - * :c:data:`s_mo_coef` - - -.. c:var:: ao_overlap_z - - - File : :file:`ao_one_e_ints/ao_overlap.irp.f` - - .. code:: fortran - - double precision, allocatable :: ao_overlap (ao_num,ao_num) - double precision, allocatable :: ao_overlap_x (ao_num,ao_num) - double precision, allocatable :: ao_overlap_y (ao_num,ao_num) - double precision, allocatable :: ao_overlap_z (ao_num,ao_num) - - - Overlap between atomic basis functions: - - :math:`\int \chi_i(r) \chi_j(r) dr` - - 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:`nucl_coord` - * :c:data:`read_ao_integrals_overlap` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_cart_to_sphe_overlap` - * :c:data:`ao_ortho_canonical_coef` - * :c:data:`ao_ortho_canonical_overlap` - * :c:data:`ao_ortho_lowdin_coef` - * :c:data:`ao_ortho_lowdin_overlap` - * :c:data:`fps_spf_matrix_ao` - * :c:data:`mo_overlap` - * :c:data:`s_half` - * :c:data:`s_half_inv` - * :c:data:`s_inv` - * :c:data:`s_mo_coef` - - -.. c:var:: ao_pseudo_integrals - - - File : :file:`ao_one_e_ints/pot_ao_pseudo_ints.irp.f` - - .. code:: fortran - - double precision, allocatable :: ao_pseudo_integrals (ao_num,ao_num) - - - Pseudo-potential integrals in the |AO| basis set. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_num` - * :c:data:`ao_pseudo_integrals_local` - * :c:data:`ao_pseudo_integrals_non_local` - * :c:data:`do_pseudo` - * :c:data:`pseudo_klocmax` - * :c:data:`pseudo_kmax` - * :c:data:`read_ao_integrals_pseudo` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_one_e_integrals` - * :c:data:`mo_pseudo_integrals` - - -.. c:var:: ao_pseudo_integrals_local - - - File : :file:`ao_one_e_ints/pot_ao_pseudo_ints.irp.f` - - .. code:: fortran - - double precision, allocatable :: ao_pseudo_integrals_local (ao_num,ao_num) - - - Local pseudo-potential - - 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:`nucl_charge` - * :c:data:`nucl_coord` - * :c:data:`nucl_num` - * :c:data:`pseudo_klocmax` - * :c:data:`pseudo_v_k_transp` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_pseudo_integrals` - - -.. c:var:: ao_pseudo_integrals_non_local - - - File : :file:`ao_one_e_ints/pot_ao_pseudo_ints.irp.f` - - .. code:: fortran - - double precision, allocatable :: ao_pseudo_integrals_non_local (ao_num,ao_num) - - - Non-local pseudo-potential - - 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:`nucl_charge` - * :c:data:`nucl_coord` - * :c:data:`nucl_num` - * :c:data:`pseudo_kmax` - * :c:data:`pseudo_lmax` - * :c:data:`pseudo_v_kl_transp` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_pseudo_integrals` - - -.. c:var:: ao_spread_x - - - File : :file:`ao_one_e_ints/spread_dipole_ao.irp.f` - - .. code:: fortran - - double precision, allocatable :: ao_spread_x (ao_num,ao_num) - double precision, allocatable :: ao_spread_y (ao_num,ao_num) - double precision, allocatable :: ao_spread_z (ao_num,ao_num) - - - * array of the integrals of AO_i * x^2 AO_j - - * array of the integrals of AO_i * y^2 AO_j - - * array of the integrals of AO_i * z^2 AO_j - - 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:`nucl_coord` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_spread_x` - - -.. c:var:: ao_spread_y - - - File : :file:`ao_one_e_ints/spread_dipole_ao.irp.f` - - .. code:: fortran - - double precision, allocatable :: ao_spread_x (ao_num,ao_num) - double precision, allocatable :: ao_spread_y (ao_num,ao_num) - double precision, allocatable :: ao_spread_z (ao_num,ao_num) - - - * array of the integrals of AO_i * x^2 AO_j - - * array of the integrals of AO_i * y^2 AO_j - - * array of the integrals of AO_i * z^2 AO_j - - 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:`nucl_coord` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_spread_x` - - -.. c:var:: ao_spread_z - - - File : :file:`ao_one_e_ints/spread_dipole_ao.irp.f` - - .. code:: fortran - - double precision, allocatable :: ao_spread_x (ao_num,ao_num) - double precision, allocatable :: ao_spread_y (ao_num,ao_num) - double precision, allocatable :: ao_spread_z (ao_num,ao_num) - - - * array of the integrals of AO_i * x^2 AO_j - - * array of the integrals of AO_i * y^2 AO_j - - * array of the integrals of AO_i * z^2 AO_j - - 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:`nucl_coord` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_spread_x` - - -.. c:function:: give_polynomial_mult_center_one_e_erf: - - - File : :file:`ao_one_e_ints/pot_ao_erf_ints.irp.f` - - .. code:: fortran - - subroutine give_polynomial_mult_center_one_e_erf(A_center,B_center,alpha,beta,& - power_A,power_B,C_center,n_pt_in,d,n_pt_out,mu_in) - - - Returns the explicit polynomial in terms of the $t$ variable of the following polynomial: - - $I_{x1}(a_x, d_x,p,q) \times I_{x1}(a_y, d_y,p,q) \times I_{x1}(a_z, d_z,p,q)$. - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`i_x1_pol_mult_one_e` - * :c:func:`multiply_poly` - - -.. c:function:: give_polynomial_mult_center_one_e_erf_opt: - - - File : :file:`ao_one_e_ints/pot_ao_erf_ints.irp.f` - - .. code:: fortran - - subroutine give_polynomial_mult_center_one_e_erf_opt(A_center,B_center,alpha,beta,& - power_A,power_B,C_center,n_pt_in,d,n_pt_out,mu_in,p,p_inv,p_inv_2,p_new,P_center) - - - Returns the explicit polynomial in terms of the $t$ variable of the following polynomial: - - $I_{x1}(a_x, d_x,p,q) \times I_{x1}(a_y, d_y,p,q) \times I_{x1}(a_z, d_z,p,q)$. - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`nai_pol_mult_erf` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`i_x1_pol_mult_one_e` - * :c:func:`multiply_poly` - - -.. c:function:: i_x1_pol_mult_one_e: - - - File : :file:`ao_one_e_ints/pot_ao_ints.irp.f` - - .. code:: fortran - - recursive subroutine I_x1_pol_mult_one_e(a,c,R1x,R1xp,R2x,d,nd,n_pt_in) - - - Recursive routine involved in the electron-nucleus potential - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`give_polynomial_mult_center_one_e` - * :c:func:`give_polynomial_mult_center_one_e_erf` - * :c:func:`give_polynomial_mult_center_one_e_erf_opt` - * :c:func:`i_x1_pol_mult_one_e` - * :c:func:`i_x2_pol_mult_one_e` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`i_x1_pol_mult_one_e` - * :c:func:`i_x2_pol_mult_one_e` - * :c:func:`multiply_poly` - - -.. c:function:: i_x2_pol_mult_one_e: - - - File : :file:`ao_one_e_ints/pot_ao_ints.irp.f` - - .. code:: fortran - - recursive subroutine I_x2_pol_mult_one_e(c,R1x,R1xp,R2x,d,nd,dim) - - - Recursive routine involved in the electron-nucleus potential - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`i_x1_pol_mult_one_e` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`i_x1_pol_mult_one_e` - * :c:func:`multiply_poly` - - -.. c:var:: pseudo_dz_k_transp - - - File : :file:`ao_one_e_ints/pot_ao_pseudo_ints.irp.f` - - .. code:: fortran - - double precision, allocatable :: pseudo_v_k_transp (pseudo_klocmax,nucl_num) - integer, allocatable :: pseudo_n_k_transp (pseudo_klocmax,nucl_num) - double precision, allocatable :: pseudo_dz_k_transp (pseudo_klocmax,nucl_num) - - - Transposed arrays for pseudopotentials - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`nucl_num` - * :c:data:`pseudo_dz_k` - * :c:data:`pseudo_klocmax` - * :c:data:`pseudo_n_k` - * :c:data:`pseudo_v_k` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_pseudo_integrals_local` - - -.. c:var:: pseudo_dz_kl_transp - - - File : :file:`ao_one_e_ints/pot_ao_pseudo_ints.irp.f` - - .. code:: fortran - - double precision, allocatable :: pseudo_v_kl_transp (pseudo_kmax,0:pseudo_lmax,nucl_num) - integer, allocatable :: pseudo_n_kl_transp (pseudo_kmax,0:pseudo_lmax,nucl_num) - double precision, allocatable :: pseudo_dz_kl_transp (pseudo_kmax,0:pseudo_lmax,nucl_num) - - - Transposed arrays for pseudopotentials - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`nucl_num` - * :c:data:`pseudo_dz_kl` - * :c:data:`pseudo_kmax` - * :c:data:`pseudo_lmax` - * :c:data:`pseudo_n_kl` - * :c:data:`pseudo_v_kl` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_pseudo_integrals_non_local` - - -.. c:var:: pseudo_n_k_transp - - - File : :file:`ao_one_e_ints/pot_ao_pseudo_ints.irp.f` - - .. code:: fortran - - double precision, allocatable :: pseudo_v_k_transp (pseudo_klocmax,nucl_num) - integer, allocatable :: pseudo_n_k_transp (pseudo_klocmax,nucl_num) - double precision, allocatable :: pseudo_dz_k_transp (pseudo_klocmax,nucl_num) - - - Transposed arrays for pseudopotentials - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`nucl_num` - * :c:data:`pseudo_dz_k` - * :c:data:`pseudo_klocmax` - * :c:data:`pseudo_n_k` - * :c:data:`pseudo_v_k` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_pseudo_integrals_local` - - -.. c:var:: pseudo_n_kl_transp - - - File : :file:`ao_one_e_ints/pot_ao_pseudo_ints.irp.f` - - .. code:: fortran - - double precision, allocatable :: pseudo_v_kl_transp (pseudo_kmax,0:pseudo_lmax,nucl_num) - integer, allocatable :: pseudo_n_kl_transp (pseudo_kmax,0:pseudo_lmax,nucl_num) - double precision, allocatable :: pseudo_dz_kl_transp (pseudo_kmax,0:pseudo_lmax,nucl_num) - - - Transposed arrays for pseudopotentials - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`nucl_num` - * :c:data:`pseudo_dz_kl` - * :c:data:`pseudo_kmax` - * :c:data:`pseudo_lmax` - * :c:data:`pseudo_n_kl` - * :c:data:`pseudo_v_kl` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_pseudo_integrals_non_local` - - -.. c:var:: pseudo_v_k_transp - - - File : :file:`ao_one_e_ints/pot_ao_pseudo_ints.irp.f` - - .. code:: fortran - - double precision, allocatable :: pseudo_v_k_transp (pseudo_klocmax,nucl_num) - integer, allocatable :: pseudo_n_k_transp (pseudo_klocmax,nucl_num) - double precision, allocatable :: pseudo_dz_k_transp (pseudo_klocmax,nucl_num) - - - Transposed arrays for pseudopotentials - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`nucl_num` - * :c:data:`pseudo_dz_k` - * :c:data:`pseudo_klocmax` - * :c:data:`pseudo_n_k` - * :c:data:`pseudo_v_k` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_pseudo_integrals_local` - - -.. c:var:: pseudo_v_kl_transp - - - File : :file:`ao_one_e_ints/pot_ao_pseudo_ints.irp.f` - - .. code:: fortran - - double precision, allocatable :: pseudo_v_kl_transp (pseudo_kmax,0:pseudo_lmax,nucl_num) - integer, allocatable :: pseudo_n_kl_transp (pseudo_kmax,0:pseudo_lmax,nucl_num) - double precision, allocatable :: pseudo_dz_kl_transp (pseudo_kmax,0:pseudo_lmax,nucl_num) - - - Transposed arrays for pseudopotentials - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`nucl_num` - * :c:data:`pseudo_dz_kl` - * :c:data:`pseudo_kmax` - * :c:data:`pseudo_lmax` - * :c:data:`pseudo_n_kl` - * :c:data:`pseudo_v_kl` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_pseudo_integrals_non_local` - - -.. c:var:: s_half - - - File : :file:`ao_one_e_ints/ao_overlap.irp.f` - - .. code:: fortran - - double precision, allocatable :: s_half (ao_num,ao_num) - - - :math:`S^{1/2}` - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_num` - * :c:data:`ao_overlap` - - - -.. c:var:: s_half_inv - - - File : :file:`ao_one_e_ints/ao_overlap.irp.f` - - .. code:: fortran - - double precision, allocatable :: s_half_inv (AO_num,AO_num) - - - :math:`X = S^{-1/2}` obtained by SVD - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_num` - * :c:data:`ao_overlap` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`eigenvalues_fock_matrix_ao` - - -.. c:var:: s_inv - - - File : :file:`ao_one_e_ints/ao_overlap.irp.f` - - .. code:: fortran - - double precision, allocatable :: s_inv (ao_num,ao_num) - - - Inverse of the overlap matrix - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_num` - * :c:data:`ao_overlap` - - - - -Subroutines / functions ------------------------ - -.. c:function:: give_all_erf_kl_ao: - - - File : :file:`ao_one_e_ints/pot_ao_erf_ints.irp.f` - - .. code:: fortran - - subroutine give_all_erf_kl_ao(integrals_ao,mu_in,C_center) - - - Subroutine that returns all integrals over $r$ of type - $\frac{ \erf(\mu * |r-R_C|) }{ |r-R_C| }$ - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_num` - - -.. c:function:: give_polynomial_mult_center_one_e: - - - File : :file:`ao_one_e_ints/pot_ao_ints.irp.f` - - .. code:: fortran - - subroutine give_polynomial_mult_center_one_e(A_center,B_center,alpha,beta,power_A,power_B,C_center,n_pt_in,d,n_pt_out) - - - Returns the explicit polynomial in terms of the "t" variable of the following - - $I_{x1}(a_x, d_x,p,q) \times I_{x1}(a_y, d_y,p,q) \times I_{x1}(a_z, d_z,p,q)$. - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`nai_pol_mult` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`i_x1_pol_mult_one_e` - * :c:func:`multiply_poly` - - -.. c:function:: int_gaus_pol: - - - File : :file:`ao_one_e_ints/pot_ao_ints.irp.f` - - .. code:: fortran - - double precision function int_gaus_pol(alpha,n) - - - Computes the integral: - - $\int_{-\infty}^{\infty} x^n \exp(-\alpha x^2) dx$. - - -.. c:function:: nai_pol_mult: - - - File : :file:`ao_one_e_ints/pot_ao_ints.irp.f` - - .. code:: fortran - - double precision function NAI_pol_mult(A_center,B_center,power_A,power_B,alpha,beta,C_center,n_pt_in) - - - Computes the electron-nucleus attraction with two primitves. - - :math:`\langle g_i | \frac{1}{|r-R_c|} | g_j \rangle` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`give_polynomial_mult_center_one_e` - - -.. c:function:: nai_pol_mult_erf: - - - File : :file:`ao_one_e_ints/pot_ao_erf_ints.irp.f` - - .. code:: fortran - - double precision function NAI_pol_mult_erf(A_center,B_center,power_A,power_B,alpha,beta,C_center,n_pt_in,mu_in) - - - Computes the following integral : - $\int dr (x-A_x)^a (x-B_x)^b \exp(-\alpha (x-A_x)^2 - \beta (x-B_x)^2 ) - \frac{\erf(\mu |r-R_C|)}{|r-R_c|}$. - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`give_polynomial_mult_center_one_e_erf_opt` - - -.. c:function:: nai_pol_mult_erf_ao: - - - File : :file:`ao_one_e_ints/pot_ao_erf_ints.irp.f` - - .. code:: fortran - - double precision function NAI_pol_mult_erf_ao(i_ao,j_ao,mu_in,C_center) - - - Computes the following integral : - $\int_{-\infty}^{infty} dr \chi_i(r) \chi_j(r) \frac{\erf(\mu |r-R_C|)}{|r-R_C|}$. - - 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` - - -.. c:function:: overlap_bourrin_deriv_x: - - - File : :file:`ao_one_e_ints/spread_dipole_ao.irp.f` - - .. code:: fortran - - subroutine overlap_bourrin_deriv_x(i_component,A_center,B_center,alpha,beta,power_A,power_B,dx,lower_exp_val,overlap_x,nx) - - - - Called by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_deriv_1_x` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`overlap_bourrin_x` - - -.. c:function:: overlap_bourrin_dipole: - - - File : :file:`ao_one_e_ints/spread_dipole_ao.irp.f` - - .. code:: fortran - - subroutine overlap_bourrin_dipole(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,lower_exp_val,dx,nx) - - - - Called by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_dipole_x` - - -.. c:function:: overlap_bourrin_spread: - - - File : :file:`ao_one_e_ints/spread_dipole_ao.irp.f` - - .. code:: fortran - - subroutine overlap_bourrin_spread(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,lower_exp_val,dx,nx) - - - Computes the following integral : - int [-infty ; +infty] of [(x-A_center)^(power_A) * (x-B_center)^power_B * exp(-alpha(x-A_center)^2) * exp(-beta(x-B_center)^2) * x ] - needed for the dipole and those things - - Called by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_spread_x` - - -.. c:function:: overlap_bourrin_x: - - - File : :file:`ao_one_e_ints/spread_dipole_ao.irp.f` - - .. code:: fortran - - subroutine overlap_bourrin_x(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,lower_exp_val,dx,nx) - - - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`overlap_bourrin_deriv_x` - - -.. c:function:: v_e_n: - - - File : :file:`ao_one_e_ints/pot_ao_ints.irp.f` - - .. code:: fortran - - double precision function V_e_n(a_x,a_y,a_z,b_x,b_y,b_z,alpha,beta) - - - Primitve nuclear attraction between the two primitves centered on the same atom. - - $p_1 = x^{a_x} y^{a_y} z^{a_z} \exp(-\alpha r^2)$ - - $p_2 = x^{b_x} y^{b_y} z^{b_z} \exp(-\beta r^2)$ - - -.. c:function:: v_phi: - - - File : :file:`ao_one_e_ints/pot_ao_ints.irp.f` - - .. code:: fortran - - double precision function V_phi(n,m) - - - Computes the angular $\phi$ part of the nuclear attraction integral: - - $\int_{0}^{2 \pi} \cos(\phi)^n \sin(\phi)^m d\phi$. - - -.. c:function:: v_r: - - - File : :file:`ao_one_e_ints/pot_ao_ints.irp.f` - - .. code:: fortran - - double precision function V_r(n,alpha) - - - Computes the radial part of the nuclear attraction integral: - - $\int_{0}^{\infty} r^n \exp(-\alpha r^2) dr$ - - - -.. c:function:: v_theta: - - - File : :file:`ao_one_e_ints/pot_ao_ints.irp.f` - - .. code:: fortran - - double precision function V_theta(n,m) - - - Computes the angular $\theta$ part of the nuclear attraction integral: - - $\int_{0}^{\pi} \cos(\theta)^n \sin(\theta)^m d\theta$ - - -.. c:function:: wallis: - - - File : :file:`ao_one_e_ints/pot_ao_ints.irp.f` - - .. code:: fortran - - double precision function Wallis(n) - - - Wallis integral: - - $\int_{0}^{\pi} \cos(\theta)^n d\theta$. - diff --git a/docs/source/modules/ao_two_e_erf_ints.rst b/docs/source/modules/ao_two_e_erf_ints.rst deleted file mode 100644 index 4e35de17..00000000 --- a/docs/source/modules/ao_two_e_erf_ints.rst +++ /dev/null @@ -1,901 +0,0 @@ -.. _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) = = <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 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 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 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 = x1**(a_x) y1**(a_y) z1**(a_z) exp(-alpha * r1**2) - primitive_2 = x1**(b_x) y1**(b_y) z1**(b_z) exp(- beta * r1**2) - primitive_3 = x2**(c_x) y2**(c_y) z2**(c_z) exp(-delta * r2**2) - primitive_4 = x2**(d_x) y2**(d_y) z2**(d_z) exp(- gama * 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 polynom :: - 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` - diff --git a/docs/source/modules/ao_two_e_ints.rst b/docs/source/modules/ao_two_e_ints.rst deleted file mode 100644 index 9121ed30..00000000 --- a/docs/source/modules/ao_two_e_ints.rst +++ /dev/null @@ -1,1282 +0,0 @@ -.. _module_ao_two_e_ints: - -.. program:: ao_two_e_ints - -.. default-role:: option - -================== -ao_two_e_ints -================== - -Here, all two-electron integrals (:math:`1/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`. - -To fetch an |AO| integral, use the -`get_ao_two_e_integral(i,j,k,l,ao_integrals_map)` function. - - -The conventions are: -* For |AO| integrals : (ij|kl) = (11|22) = = <12|12> - - - - - - -EZFIO parameters ----------------- - -.. option:: io_ao_two_e_integrals - - Read/Write |AO| integrals from/to disk [ Write | Read | None ] - - Default: None - -.. option:: ao_integrals_threshold - - If | (pq|rs) | < `ao_integrals_threshold` then (pq|rs) is zero - - Default: 1.e-15 - -.. option:: do_direct_integrals - - Compute integrals on the fly (very slow, only for debugging) - - Default: False - - -Providers ---------- - -.. c:var:: ao_integrals_cache - - - File : :file:`ao_two_e_ints/map_integrals.irp.f` - - .. code:: fortran - - double precision, allocatable :: ao_integrals_cache (0:64*64*64*64) - - - Cache of AO integrals for fast access - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_integrals_cache_min` - * :c:data:`ao_integrals_map` - * :c:data:`ao_two_e_integrals_in_map` - - - -.. c:var:: ao_integrals_cache_max - - - File : :file:`ao_two_e_ints/map_integrals.irp.f` - - .. code:: fortran - - integer :: ao_integrals_cache_min - integer :: ao_integrals_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_cache` - - -.. c:var:: ao_integrals_cache_min - - - File : :file:`ao_two_e_ints/map_integrals.irp.f` - - .. code:: fortran - - integer :: ao_integrals_cache_min - integer :: ao_integrals_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_cache` - - -.. c:var:: ao_integrals_map - - - File : :file:`ao_two_e_ints/map_integrals.irp.f` - - .. code:: fortran - - type(map_type) :: ao_integrals_map - - - AO integrals - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_num` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_integrals_cache` - * :c:data:`ao_two_e_integral_alpha` - * :c:data:`ao_two_e_integrals_in_map` - * :c:data:`mo_two_e_integral_jj_from_ao` - * :c:data:`mo_two_e_integrals_vv_from_ao` - - -.. c:var:: ao_two_e_integral_schwartz - - - File : :file:`ao_two_e_ints/two_e_integrals.irp.f` - - .. code:: fortran - - double precision, allocatable :: ao_two_e_integral_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:`ao_two_e_integral_alpha` - * :c:data:`mo_two_e_integral_jj_from_ao` - * :c:data:`mo_two_e_integrals_vv_from_ao` - - -.. c:var:: ao_two_e_integrals_in_map - - - File : :file:`ao_two_e_ints/two_e_integrals.irp.f` - - .. code:: fortran - - logical :: ao_two_e_integrals_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_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` - * :c:data:`mpi_master` - * :c:data:`n_pt_max_integrals` - * :c:data:`nproc` - * :c:data:`nucl_coord` - * :c:data:`read_ao_two_e_integrals` - * :c:data:`zmq_context` - * :c:data:`zmq_socket_pull_tcp_address` - * :c:data:`zmq_state` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_integrals_cache` - * :c:data:`ao_two_e_integral_alpha` - * :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:: gauleg_t2 - - - File : :file:`ao_two_e_ints/gauss_legendre.irp.f` - - .. code:: fortran - - double precision, allocatable :: gauleg_t2 (n_pt_max_integrals,n_pt_max_integrals/2) - double precision, allocatable :: gauleg_w (n_pt_max_integrals,n_pt_max_integrals/2) - - - t_w(i,1,k) = w(i) - t_w(i,2,k) = t(i) - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_pt_max_integrals` - - - -.. c:var:: gauleg_w - - - File : :file:`ao_two_e_ints/gauss_legendre.irp.f` - - .. code:: fortran - - double precision, allocatable :: gauleg_t2 (n_pt_max_integrals,n_pt_max_integrals/2) - double precision, allocatable :: gauleg_w (n_pt_max_integrals,n_pt_max_integrals/2) - - - t_w(i,1,k) = w(i) - t_w(i,2,k) = t(i) - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_pt_max_integrals` - - - -.. c:function:: general_primitive_integral: - - - File : :file:`ao_two_e_ints/two_e_integrals.irp.f` - - .. code:: fortran - - double precision function general_primitive_integral(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 where p,q,r,s are Gaussian primitives - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`add_poly_multiply` - * :c:func:`give_polynom_mult_center_x` - * :c:func:`multiply_poly` - - -.. c:function:: i_x1_new: - - - File : :file:`ao_two_e_ints/two_e_integrals.irp.f` - - .. code:: fortran - - recursive subroutine I_x1_new(a,c,B_10,B_01,B_00,res,n_pt) - - - recursive function involved in the two-electron integral - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_pt_max_integrals` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`i_x1_new` - * :c:func:`i_x2_new` - * :c:func:`integrale_new` - * :c:func:`integrale_new_erf` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`i_x1_new` - * :c:func:`i_x2_new` - - -.. c:function:: i_x1_pol_mult_a1: - - - File : :file:`ao_two_e_ints/two_e_integrals.irp.f` - - .. code:: fortran - - recursive subroutine I_x1_pol_mult_a1(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in) - - - recursive function involved in the two-electron integral - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`i_x1_pol_mult` - * :c:func:`i_x1_pol_mult_a2` - * :c:func:`i_x1_pol_mult_recurs` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`i_x2_pol_mult` - * :c:func:`multiply_poly` - - -.. c:function:: i_x1_pol_mult_a2: - - - File : :file:`ao_two_e_ints/two_e_integrals.irp.f` - - .. code:: fortran - - recursive subroutine I_x1_pol_mult_a2(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in) - - - recursive function involved in the two-electron integral - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`i_x1_pol_mult` - * :c:func:`i_x1_pol_mult_recurs` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`i_x1_pol_mult_a1` - * :c:func:`i_x2_pol_mult` - * :c:func:`multiply_poly` - - -.. c:function:: i_x1_pol_mult_recurs: - - - File : :file:`ao_two_e_ints/two_e_integrals.irp.f` - - .. code:: fortran - - recursive subroutine I_x1_pol_mult_recurs(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in) - - - recursive function involved in the two-electron integral - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`i_x1_pol_mult` - * :c:func:`i_x1_pol_mult_recurs` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`i_x1_pol_mult_a1` - * :c:func:`i_x1_pol_mult_a2` - * :c:func:`i_x1_pol_mult_recurs` - * :c:func:`multiply_poly` - - -.. c:function:: i_x2_new: - - - File : :file:`ao_two_e_ints/two_e_integrals.irp.f` - - .. code:: fortran - - recursive subroutine I_x2_new(c,B_10,B_01,B_00,res,n_pt) - - - recursive function involved in the two-electron integral - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_pt_max_integrals` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`i_x1_new` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`i_x1_new` - - -.. c:function:: i_x2_pol_mult: - - - File : :file:`ao_two_e_ints/two_e_integrals.irp.f` - - .. code:: fortran - - recursive subroutine I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,d,nd,dim) - - - recursive function involved in the two-electron integral - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`i_x1_pol_mult` - * :c:func:`i_x1_pol_mult_a1` - * :c:func:`i_x1_pol_mult_a2` - * :c:func:`i_x2_pol_mult` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`i_x2_pol_mult` - * :c:func:`multiply_poly` - - - -Subroutines / functions ------------------------ - -.. c:function:: ao_l4: - - - File : :file:`ao_two_e_ints/two_e_integrals.irp.f` - - .. code:: fortran - - integer function ao_l4(i,j,k,l) - - - Computes the product of l values of i,j,k,and l - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_l` - - -.. c:function:: ao_two_e_integral: - - - File : :file:`ao_two_e_ints/two_e_integrals.irp.f` - - .. code:: fortran - - double precision function ao_two_e_integral(i,j,k,l) - - - integral of the AO basis 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: - - - File : :file:`ao_two_e_ints/two_e_integrals.irp.f` - - .. code:: fortran - - double precision function ao_two_e_integral_schwartz_accel(i,j,k,l) - - - integral of the AO basis 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_in_map_collector: - - - File : :file:`ao_two_e_ints/integrals_in_map_slave.irp.f` - - .. code:: fortran - - subroutine ao_two_e_integrals_in_map_collector(zmq_socket_pull) - - - Collects results from the AO integral calculation - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_integrals_map` - * :c:data:`ao_num` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_two_e_integrals_in_map` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`end_zmq_to_qp_run_socket` - * :c:func:`insert_into_ao_integrals_map` - - -.. c:function:: ao_two_e_integrals_in_map_slave: - - - File : :file:`ao_two_e_ints/integrals_in_map_slave.irp.f` - - .. code:: fortran - - subroutine ao_two_e_integrals_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_in_map_slave_inproc` - * :c:func:`ao_two_e_integrals_in_map_slave_tcp` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`compute_ao_integrals_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_in_map_slave_inproc: - - - File : :file:`ao_two_e_ints/integrals_in_map_slave.irp.f` - - .. code:: fortran - - subroutine ao_two_e_integrals_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_in_map` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`ao_two_e_integrals_in_map_slave` - - -.. c:function:: ao_two_e_integrals_in_map_slave_tcp: - - - File : :file:`ao_two_e_ints/integrals_in_map_slave.irp.f` - - .. code:: fortran - - subroutine ao_two_e_integrals_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_in_map_slave` - - -.. c:function:: clear_ao_map: - - - File : :file:`ao_two_e_ints/map_integrals.irp.f` - - .. code:: fortran - - subroutine clear_ao_map - - - Frees the memory of the AO map - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_integrals_map` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`map_deinit` - - -.. c:function:: compute_ao_integrals_jl: - - - File : :file:`ao_two_e_ints/two_e_integrals.irp.f` - - .. code:: fortran - - subroutine compute_ao_integrals_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_schwartz` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`ao_two_e_integrals_in_map_slave` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`two_e_integrals_index` - - -.. c:function:: compute_ao_two_e_integrals: - - - File : :file:`ao_two_e_ints/two_e_integrals.irp.f` - - .. code:: fortran - - subroutine compute_ao_two_e_integrals(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_schwartz` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_two_e_integral_jj_from_ao` - * :c:data:`mo_two_e_integrals_vv_from_ao` - - -.. c:function:: dump_ao_integrals: - - - File : :file:`ao_two_e_ints/map_integrals.irp.f` - - .. code:: fortran - - subroutine dump_ao_integrals(filename) - - - Save to disk the |AO| integrals - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_integrals_map` - * :c:data:`mpi_master` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`ezfio_set_work_empty` - - -.. c:function:: eri: - - - File : :file:`ao_two_e_ints/two_e_integrals.irp.f` - - .. code:: fortran - - double precision function ERI(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 = x1**(a_x) y1**(a_y) z1**(a_z) exp(-alpha * r1**2) - primitive_2 = x1**(b_x) y1**(b_y) z1**(b_z) exp(- beta * r1**2) - primitive_3 = x2**(c_x) y2**(c_y) z2**(c_z) exp(-delta * r2**2) - primitive_4 = x2**(d_x) y2**(d_y) z2**(d_z) exp(- gama * r2**2) - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`integrale_new` - - -.. c:function:: gauleg: - - - File : :file:`ao_two_e_ints/gauss_legendre.irp.f` - - .. code:: fortran - - subroutine gauleg(x1,x2,x,w,n) - - - Gauss-Legendre - - Called by: - - .. hlist:: - :columns: 3 - - * :c:data:`gauleg_t2` - - -.. c:function:: get_ao_map_size: - - - File : :file:`ao_two_e_ints/map_integrals.irp.f` - - .. code:: fortran - - function get_ao_map_size() - - - Returns the number of elements in the AO map - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_integrals_map` - - -.. c:function:: get_ao_two_e_integral: - - - File : :file:`ao_two_e_ints/map_integrals.irp.f` - - .. code:: fortran - - double precision function get_ao_two_e_integral(i,j,k,l,map) result(result) - - - Gets one AO bi-electronic integral from the AO map - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_overlap_abs` - * :c:data:`ao_integrals_threshold` - * :c:data:`ao_two_e_integral_schwartz` - * :c:data:`ao_integrals_cache` - * :c:data:`ao_integrals_cache_min` - * :c:data:`ao_two_e_integrals_in_map` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`map_get` - * :c:func:`two_e_integrals_index` - - -.. c:function:: get_ao_two_e_integrals: - - - File : :file:`ao_two_e_ints/map_integrals.irp.f` - - .. code:: fortran - - subroutine get_ao_two_e_integrals(j,k,l,sze,out_val) - - - Gets multiple AO bi-electronic integral from the AO map . - All i are retrieved for j,k,l fixed. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_integrals_map` - * :c:data:`ao_overlap_abs` - * :c:data:`ao_integrals_threshold` - * :c:data:`ao_two_e_integrals_in_map` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`add_integrals_to_map` - * :c:func:`add_integrals_to_map_no_exit_34` - * :c:func:`add_integrals_to_map_three_indices` - - -.. c:function:: get_ao_two_e_integrals_non_zero: - - - File : :file:`ao_two_e_ints/map_integrals.irp.f` - - .. code:: fortran - - subroutine get_ao_two_e_integrals_non_zero(j,k,l,sze,out_val,out_val_index,non_zero_int) - - - Gets multiple AO bi-electronic integral from the AO map . - All non-zero i are retrieved for j,k,l fixed. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_integrals_map` - * :c:data:`ao_overlap_abs` - * :c:data:`ao_integrals_threshold` - * :c:data:`ao_two_e_integral_schwartz` - * :c:data:`ao_two_e_integrals_in_map` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_two_e_integral_jj_from_ao` - * :c:data:`mo_two_e_integrals_vv_from_ao` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`map_get` - * :c:func:`two_e_integrals_index` - - -.. c:function:: give_polynom_mult_center_x: - - - File : :file:`ao_two_e_ints/two_e_integrals.irp.f` - - .. code:: fortran - - subroutine give_polynom_mult_center_x(P_center,Q_center,a_x,d_x,p,q,n_pt_in,pq_inv,pq_inv_2,p10_1,p01_1,p10_2,p01_2,d,n_pt_out) - - - subroutine that returns the explicit polynom in term of the "t" - variable of the following polynomw : - I_x1(a_x, d_x,p,q) * I_x1(a_y, d_y,p,q) * I_x1(a_z, d_z,p,q) - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`general_primitive_integral` - * :c:func:`general_primitive_integral_erf` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`i_x1_pol_mult` - - -.. c:function:: i_x1_pol_mult: - - - File : :file:`ao_two_e_ints/two_e_integrals.irp.f` - - .. code:: fortran - - subroutine I_x1_pol_mult(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in) - - - recursive function involved in the two-electron integral - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`give_polynom_mult_center_x` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`i_x1_pol_mult_a1` - * :c:func:`i_x1_pol_mult_a2` - * :c:func:`i_x1_pol_mult_recurs` - * :c:func:`i_x2_pol_mult` - - -.. c:function:: insert_into_ao_integrals_map: - - - File : :file:`ao_two_e_ints/map_integrals.irp.f` - - .. code:: fortran - - subroutine insert_into_ao_integrals_map(n_integrals,buffer_i, buffer_values) - - - Create new entry into AO map - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_integrals_map` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`ao_two_e_integrals_in_map_collector` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`map_append` - - -.. c:function:: integrale_new: - - - File : :file:`ao_two_e_ints/two_e_integrals.irp.f` - - .. code:: fortran - - subroutine integrale_new(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 polynom :: - 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:`n_pt_max_integrals` - * :c:data:`gauleg_t2` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`eri` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`i_x1_new` - - -.. c:function:: load_ao_integrals: - - - File : :file:`ao_two_e_ints/map_integrals.irp.f` - - .. code:: fortran - - integer function load_ao_integrals(filename) - - - Read from disk the |AO| integrals - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_integrals_map` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`cache_map_reallocate` - * :c:func:`map_deinit` - * :c:func:`map_sort` - - -.. c:function:: n_pt_sup: - - - File : :file:`ao_two_e_ints/two_e_integrals.irp.f` - - .. code:: fortran - - integer function n_pt_sup(a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z) - - - Returns the upper boundary of the degree of the polynomial involved in the - bielctronic integral : - Ix(a_x,b_x,c_x,d_x) * Iy(a_y,b_y,c_y,d_y) * Iz(a_z,b_z,c_z,d_z) - - -.. c:function:: push_integrals: - - - File : :file:`ao_two_e_ints/integrals_in_map_slave.irp.f` - - .. code:: fortran - - subroutine push_integrals(zmq_socket_push, n_integrals, buffer_i, buffer_value, task_id) - - - Push integrals in the push socket - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`ao_two_e_integrals_erf_in_map_slave` - * :c:func:`ao_two_e_integrals_in_map_slave` - - -.. c:function:: two_e_integrals_index: - - - File : :file:`ao_two_e_ints/map_integrals.irp.f` - - .. code:: fortran - - subroutine two_e_integrals_index(i,j,k,l,i1) - - - - Called by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_integrals_cache` - * :c:data:`ao_integrals_erf_cache` - * :c:data:`ao_integrals_erf_map` - * :c:data:`ao_integrals_map` - * :c:func:`compute_ao_integrals_erf_jl` - * :c:func:`compute_ao_integrals_jl` - * :c:func:`get_ao_two_e_integral` - * :c:func:`get_ao_two_e_integral_erf` - * :c:func:`get_ao_two_e_integrals_erf_non_zero` - * :c:func:`get_ao_two_e_integrals_non_zero` - * :c:func:`get_mo_two_e_integral_erf` - * :c:func:`get_mo_two_e_integrals_coulomb_ii` - * :c:func:`get_mo_two_e_integrals_erf` - * :c:func:`get_mo_two_e_integrals_erf_coulomb_ii` - * :c:func:`get_mo_two_e_integrals_erf_exch_ii` - * :c:func:`get_mo_two_e_integrals_erf_i1j1` - * :c:func:`get_mo_two_e_integrals_erf_ij` - * :c:func:`get_mo_two_e_integrals_exch_ii` - * :c:func:`get_mo_two_e_integrals_i1j1` - * :c:func:`get_mo_two_e_integrals_ij` - * :c:func:`get_two_e_integral` - * :c:data:`mo_integrals_cache` - * :c:data:`mo_integrals_erf_cache` - * :c:data:`mo_integrals_erf_map` - * :c:data:`mo_integrals_map` - * :c:func:`two_e_integrals_index_reverse` - - -.. c:function:: two_e_integrals_index_reverse: - - - File : :file:`ao_two_e_ints/map_integrals.irp.f` - - .. code:: fortran - - subroutine two_e_integrals_index_reverse(i,j,k,l,i1) - - - - Called by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_two_e_integral_alpha` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`two_e_integrals_index` - diff --git a/docs/source/modules/aux_quantities.rst b/docs/source/modules/aux_quantities.rst deleted file mode 100644 index 3ded29f8..00000000 --- a/docs/source/modules/aux_quantities.rst +++ /dev/null @@ -1,52 +0,0 @@ -.. _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 folder in a different place than determinants. -This is used in practice to store density matrices which can be obtained from -any methods, 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 convergence. - -The main providers of that module are: - -* `data_one_e_dm_alpha_mo` and `data_one_e_dm_beta_mo` which are the - one-body alpha and beta densities which are necessary read from the EZFIO - folder. - - -Thanks to these providers you can use any density matrix that does not -necessary 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 - diff --git a/docs/source/modules/becke_numerical_grid.rst b/docs/source/modules/becke_numerical_grid.rst deleted file mode 100644 index 5f97851d..00000000 --- a/docs/source/modules/becke_numerical_grid.rst +++ /dev/null @@ -1,833 +0,0 @@ -.. _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 - - -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_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_vc_alpha_lda_w` - * :c:data:`aos_vc_alpha_pbe_w` - * :c:data:`energy_sr_x_lda` - * :c:data:`energy_sr_x_pbe` - * :c:data:`energy_x_lda` - * :c:data:`energy_x_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:data:`n_points_final_grid` - - -.. 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_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_vc_alpha_lda_w` - * :c:data:`aos_vc_alpha_pbe_w` - * :c:data:`energy_sr_x_lda` - * :c:data:`energy_sr_x_pbe` - * :c:data:`energy_x_lda` - * :c:data:`energy_x_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_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_vc_alpha_lda_w` - * :c:data:`aos_vc_alpha_pbe_w` - * :c:data:`energy_sr_x_lda` - * :c:data:`energy_sr_x_pbe` - * :c:data:`energy_x_lda` - * :c:data:`energy_x_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_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_vc_alpha_lda_w` - * :c:data:`aos_vc_alpha_pbe_w` - * :c:data:`energy_sr_x_lda` - * :c:data:`energy_sr_x_pbe` - * :c:data:`energy_x_lda` - * :c:data:`energy_x_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:`final_weight_at_r` - * :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_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_vc_alpha_lda_w` - * :c:data:`aos_vc_alpha_pbe_w` - * :c:data:`energy_sr_x_lda` - * :c:data:`energy_sr_x_pbe` - * :c:data:`energy_x_lda` - * :c:data:`energy_x_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:`potential_sr_c_alpha_ao_lda` - * :c:data:`potential_sr_x_alpha_ao_lda` - * :c:data:`potential_sr_x_alpha_ao_pbe` - * :c:data:`potential_x_alpha_ao_lda` - * :c:data:`potential_x_alpha_ao_pbe` - - -.. 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)) - diff --git a/docs/source/modules/bitmask.rst b/docs/source/modules/bitmask.rst deleted file mode 100644 index 530eb096..00000000 --- a/docs/source/modules/bitmask.rst +++ /dev/null @@ -1,3489 +0,0 @@ -.. _module_bitmask: - -.. program:: bitmask - -.. default-role:: option - -============== -bitmask module -============== - -The central part of this module is the :file:`bitmasks_module.f90` file. It contains -the constants that will be used to define on which kind of integer the bitmasks -will be defined. - -In the program, to represent a determinant as a pair of bitstrings, -the determinant should be defined as - -.. code-block:: fortran - - use bitmasks - integer(bit_kind) :: determinant(N_int,2) - - -:file:`bitmasks_routines.irp.f` contains helper routines to manipulate bitmask, like -transforming a bit string to a list of integers for example. - - -`bit_kind_shift`, `bit_kind_size` and `bit_kind` are supposed to be consistent:: - - 2**bit_kind_shift = bit_kind_size - bit_kind = bit_kind_size / 8 - - -For an example of how to use the bitmaks, see the file :file:`example.irp.f`. - - - -Providers ---------- - -.. c:var:: act_bitmask - - - File : :file:`bitmask/core_inact_act_virt.irp.f` - - .. code:: fortran - - integer, allocatable :: list_inact (dim_list_inact_orb) - integer, allocatable :: list_virt (dim_list_virt_orb) - integer, allocatable :: list_inact_reverse (mo_num) - integer, allocatable :: list_virt_reverse (mo_num) - integer, allocatable :: list_del_reverse (mo_num) - integer, allocatable :: list_del (mo_num) - integer, allocatable :: list_core (dim_list_core_orb) - integer, allocatable :: list_core_reverse (mo_num) - integer, allocatable :: list_act (dim_list_act_orb) - integer, allocatable :: list_act_reverse (mo_num) - integer(bit_kind), allocatable :: core_bitmask (N_int,2) - integer(bit_kind), allocatable :: inact_bitmask (N_int,2) - integer(bit_kind), allocatable :: act_bitmask (N_int,2) - integer(bit_kind), allocatable :: virt_bitmask (N_int,2) - integer(bit_kind), allocatable :: del_bitmask (N_int,2) - - - inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited - in post CAS methods - n_inact_orb : Number of inactive orbitals - virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons - in post CAS methods - n_virt_orb : Number of virtual orbitals - list_inact : List of the inactive orbitals which are supposed to be doubly excited - in post CAS methods - list_virt : List of vritual orbitals which are supposed to be recieve electrons - in post CAS methods - list_inact_reverse : reverse list of inactive orbitals - list_inact_reverse(i) = 0 ::> not an inactive - list_inact_reverse(i) = k ::> IS the kth inactive - list_virt_reverse : reverse list of virtual orbitals - list_virt_reverse(i) = 0 ::> not an virtual - list_virt_reverse(i) = k ::> IS the kth virtual - list_act(i) = index of the ith active orbital - - list_act_reverse : reverse list of active orbitals - list_act_reverse(i) = 0 ::> not an active - list_act_reverse(i) = k ::> IS the kth active orbital - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`dim_list_core_orb` - * :c:data:`mo_class` - * :c:data:`mo_num` - * :c:data:`n_core_orb` - * :c:data:`n_int` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`core_energy` - * :c:data:`core_energy_erf` - * :c:data:`core_fock_operator` - * :c:data:`core_fock_operator_erf` - * :c:data:`eigenvectors_fock_matrix_mo` - * :c:data:`fock_matrix_mo` - * :c:data:`inact_virt_bitmask` - * :c:data:`list_core_inact_act` - * :c:data:`mo_two_e_integrals_in_map` - * :c:data:`mo_two_e_integrals_vv_from_ao` - * :c:data:`reunion_of_bitmask` - * :c:data:`reunion_of_cas_inact_bitmask` - * :c:data:`reunion_of_core_inact_bitmask` - * :c:data:`virt_bitmask_4` - - -.. c:var:: cas_bitmask - - - File : :file:`bitmask/bitmasks.irp.f` - - .. code:: fortran - - integer(bit_kind), allocatable :: cas_bitmask (N_int,2,N_cas_bitmask) - - - Bitmasks for CAS reference determinants. (N_int, alpha/beta, CAS reference) - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ezfio_filename` - * :c:data:`full_ijkl_bitmask` - * :c:data:`generators_bitmask_restart` - * :c:data:`hf_bitmask` - * :c:data:`mpi_master` - * :c:data:`n_cas_bitmask` - * :c:data:`n_generators_bitmask` - * :c:data:`n_int` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`closed_shell_ref_bitmask` - * :c:data:`psi_cas` - * :c:data:`reunion_of_bitmask` - * :c:data:`reunion_of_cas_inact_bitmask` - * :c:data:`reunion_of_core_inact_act_bitmask` - - -.. c:var:: closed_shell_ref_bitmask - - - File : :file:`bitmask/bitmasks.irp.f` - - .. code:: fortran - - integer(bit_kind), allocatable :: closed_shell_ref_bitmask (N_int,2) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`cas_bitmask` - * :c:data:`n_int` - * :c:data:`ref_bitmask` - - - -.. c:var:: core_bitmask - - - File : :file:`bitmask/core_inact_act_virt.irp.f` - - .. code:: fortran - - integer, allocatable :: list_inact (dim_list_inact_orb) - integer, allocatable :: list_virt (dim_list_virt_orb) - integer, allocatable :: list_inact_reverse (mo_num) - integer, allocatable :: list_virt_reverse (mo_num) - integer, allocatable :: list_del_reverse (mo_num) - integer, allocatable :: list_del (mo_num) - integer, allocatable :: list_core (dim_list_core_orb) - integer, allocatable :: list_core_reverse (mo_num) - integer, allocatable :: list_act (dim_list_act_orb) - integer, allocatable :: list_act_reverse (mo_num) - integer(bit_kind), allocatable :: core_bitmask (N_int,2) - integer(bit_kind), allocatable :: inact_bitmask (N_int,2) - integer(bit_kind), allocatable :: act_bitmask (N_int,2) - integer(bit_kind), allocatable :: virt_bitmask (N_int,2) - integer(bit_kind), allocatable :: del_bitmask (N_int,2) - - - inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited - in post CAS methods - n_inact_orb : Number of inactive orbitals - virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons - in post CAS methods - n_virt_orb : Number of virtual orbitals - list_inact : List of the inactive orbitals which are supposed to be doubly excited - in post CAS methods - list_virt : List of vritual orbitals which are supposed to be recieve electrons - in post CAS methods - list_inact_reverse : reverse list of inactive orbitals - list_inact_reverse(i) = 0 ::> not an inactive - list_inact_reverse(i) = k ::> IS the kth inactive - list_virt_reverse : reverse list of virtual orbitals - list_virt_reverse(i) = 0 ::> not an virtual - list_virt_reverse(i) = k ::> IS the kth virtual - list_act(i) = index of the ith active orbital - - list_act_reverse : reverse list of active orbitals - list_act_reverse(i) = 0 ::> not an active - list_act_reverse(i) = k ::> IS the kth active orbital - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`dim_list_core_orb` - * :c:data:`mo_class` - * :c:data:`mo_num` - * :c:data:`n_core_orb` - * :c:data:`n_int` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`core_energy` - * :c:data:`core_energy_erf` - * :c:data:`core_fock_operator` - * :c:data:`core_fock_operator_erf` - * :c:data:`eigenvectors_fock_matrix_mo` - * :c:data:`fock_matrix_mo` - * :c:data:`inact_virt_bitmask` - * :c:data:`list_core_inact_act` - * :c:data:`mo_two_e_integrals_in_map` - * :c:data:`mo_two_e_integrals_vv_from_ao` - * :c:data:`reunion_of_bitmask` - * :c:data:`reunion_of_cas_inact_bitmask` - * :c:data:`reunion_of_core_inact_bitmask` - * :c:data:`virt_bitmask_4` - - -.. c:var:: core_inact_act_bitmask_4 - - - File : :file:`bitmask/bitmasks.irp.f` - - .. code:: fortran - - integer(bit_kind), allocatable :: core_inact_act_bitmask_4 (N_int,4) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_int` - * :c:data:`reunion_of_core_inact_act_bitmask` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_two_e_integrals_in_map` - - -.. c:var:: core_inact_virt_bitmask - - - File : :file:`bitmask/bitmasks.irp.f` - - .. code:: fortran - - integer(bit_kind), allocatable :: inact_virt_bitmask (N_int,2) - integer(bit_kind), allocatable :: core_inact_virt_bitmask (N_int,2) - - - Reunion of the inactive and virtual bitmasks - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`list_inact` - * :c:data:`n_int` - - - -.. c:var:: del_bitmask - - - File : :file:`bitmask/core_inact_act_virt.irp.f` - - .. code:: fortran - - integer, allocatable :: list_inact (dim_list_inact_orb) - integer, allocatable :: list_virt (dim_list_virt_orb) - integer, allocatable :: list_inact_reverse (mo_num) - integer, allocatable :: list_virt_reverse (mo_num) - integer, allocatable :: list_del_reverse (mo_num) - integer, allocatable :: list_del (mo_num) - integer, allocatable :: list_core (dim_list_core_orb) - integer, allocatable :: list_core_reverse (mo_num) - integer, allocatable :: list_act (dim_list_act_orb) - integer, allocatable :: list_act_reverse (mo_num) - integer(bit_kind), allocatable :: core_bitmask (N_int,2) - integer(bit_kind), allocatable :: inact_bitmask (N_int,2) - integer(bit_kind), allocatable :: act_bitmask (N_int,2) - integer(bit_kind), allocatable :: virt_bitmask (N_int,2) - integer(bit_kind), allocatable :: del_bitmask (N_int,2) - - - inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited - in post CAS methods - n_inact_orb : Number of inactive orbitals - virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons - in post CAS methods - n_virt_orb : Number of virtual orbitals - list_inact : List of the inactive orbitals which are supposed to be doubly excited - in post CAS methods - list_virt : List of vritual orbitals which are supposed to be recieve electrons - in post CAS methods - list_inact_reverse : reverse list of inactive orbitals - list_inact_reverse(i) = 0 ::> not an inactive - list_inact_reverse(i) = k ::> IS the kth inactive - list_virt_reverse : reverse list of virtual orbitals - list_virt_reverse(i) = 0 ::> not an virtual - list_virt_reverse(i) = k ::> IS the kth virtual - list_act(i) = index of the ith active orbital - - list_act_reverse : reverse list of active orbitals - list_act_reverse(i) = 0 ::> not an active - list_act_reverse(i) = k ::> IS the kth active orbital - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`dim_list_core_orb` - * :c:data:`mo_class` - * :c:data:`mo_num` - * :c:data:`n_core_orb` - * :c:data:`n_int` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`core_energy` - * :c:data:`core_energy_erf` - * :c:data:`core_fock_operator` - * :c:data:`core_fock_operator_erf` - * :c:data:`eigenvectors_fock_matrix_mo` - * :c:data:`fock_matrix_mo` - * :c:data:`inact_virt_bitmask` - * :c:data:`list_core_inact_act` - * :c:data:`mo_two_e_integrals_in_map` - * :c:data:`mo_two_e_integrals_vv_from_ao` - * :c:data:`reunion_of_bitmask` - * :c:data:`reunion_of_cas_inact_bitmask` - * :c:data:`reunion_of_core_inact_bitmask` - * :c:data:`virt_bitmask_4` - - -.. c:var:: dim_list_act_orb - - - File : :file:`bitmask/core_inact_act_virt.irp.f` - - .. code:: fortran - - integer :: dim_list_core_orb - integer :: dim_list_inact_orb - integer :: dim_list_virt_orb - integer :: dim_list_act_orb - integer :: dim_list_del_orb - - - dimensions for the allocation of list_inact, list_virt, list_core and list_act - it is at least 1 - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_core_orb` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`list_inact` - - -.. c:var:: dim_list_core_orb - - - File : :file:`bitmask/core_inact_act_virt.irp.f` - - .. code:: fortran - - integer :: dim_list_core_orb - integer :: dim_list_inact_orb - integer :: dim_list_virt_orb - integer :: dim_list_act_orb - integer :: dim_list_del_orb - - - dimensions for the allocation of list_inact, list_virt, list_core and list_act - it is at least 1 - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_core_orb` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`list_inact` - - -.. c:var:: dim_list_del_orb - - - File : :file:`bitmask/core_inact_act_virt.irp.f` - - .. code:: fortran - - integer :: dim_list_core_orb - integer :: dim_list_inact_orb - integer :: dim_list_virt_orb - integer :: dim_list_act_orb - integer :: dim_list_del_orb - - - dimensions for the allocation of list_inact, list_virt, list_core and list_act - it is at least 1 - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_core_orb` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`list_inact` - - -.. c:var:: dim_list_inact_orb - - - File : :file:`bitmask/core_inact_act_virt.irp.f` - - .. code:: fortran - - integer :: dim_list_core_orb - integer :: dim_list_inact_orb - integer :: dim_list_virt_orb - integer :: dim_list_act_orb - integer :: dim_list_del_orb - - - dimensions for the allocation of list_inact, list_virt, list_core and list_act - it is at least 1 - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_core_orb` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`list_inact` - - -.. c:var:: dim_list_virt_orb - - - File : :file:`bitmask/core_inact_act_virt.irp.f` - - .. code:: fortran - - integer :: dim_list_core_orb - integer :: dim_list_inact_orb - integer :: dim_list_virt_orb - integer :: dim_list_act_orb - integer :: dim_list_del_orb - - - dimensions for the allocation of list_inact, list_virt, list_core and list_act - it is at least 1 - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_core_orb` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`list_inact` - - -.. c:var:: full_ijkl_bitmask - - - File : :file:`bitmask/bitmasks.irp.f` - - .. code:: fortran - - integer(bit_kind), allocatable :: full_ijkl_bitmask (N_int) - - - Bitmask to include all possible MOs - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_class` - * :c:data:`mo_num` - * :c:data:`n_int` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`cas_bitmask` - * :c:data:`fock_operator_closed_shell_ref_bitmask` - * :c:data:`fock_wee_closed_shell` - * :c:data:`full_ijkl_bitmask_4` - * :c:data:`generators_bitmask` - * :c:data:`generators_bitmask_restart` - - -.. c:var:: full_ijkl_bitmask_4 - - - File : :file:`bitmask/bitmasks.irp.f` - - .. code:: fortran - - integer(bit_kind), allocatable :: full_ijkl_bitmask_4 (N_int,4) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`full_ijkl_bitmask` - * :c:data:`n_int` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_two_e_integrals_erf_in_map` - * :c:data:`mo_two_e_integrals_in_map` - - -.. c:var:: generators_bitmask - - - File : :file:`bitmask/bitmasks.irp.f` - - .. code:: fortran - - integer(bit_kind), allocatable :: generators_bitmask (N_int,2,6,N_generators_bitmask) - - - Bitmasks for generator determinants. - (N_int, alpha/beta, hole/particle, generator). - - 3rd index is : - - * 1 : hole for single exc - - * 2 : particle for single exc - - * 3 : hole for 1st exc of double - - * 4 : particle for 1st exc of double - - * 5 : hole for 2nd exc of double - - * 6 : particle for 2nd exc of double - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ezfio_filename` - * :c:data:`full_ijkl_bitmask` - * :c:data:`mpi_master` - * :c:data:`n_generators_bitmask` - * :c:data:`n_int` - - - -.. c:var:: generators_bitmask_restart - - - File : :file:`bitmask/bitmasks.irp.f` - - .. code:: fortran - - integer(bit_kind), allocatable :: generators_bitmask_restart (N_int,2,6,N_generators_bitmask_restart) - - - Bitmasks for generator determinants. - (N_int, alpha/beta, hole/particle, generator). - - 3rd index is : - - * 1 : hole for single exc - - * 2 : particle for single exc - - * 3 : hole for 1st exc of double - - * 4 : particle for 1st exc of double - - * 5 : hole for 2nd exc of double - - * 6 : particle for 2nd exc of double - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ezfio_filename` - * :c:data:`full_ijkl_bitmask` - * :c:data:`mpi_master` - * :c:data:`n_generators_bitmask` - * :c:data:`n_generators_bitmask_restart` - * :c:data:`n_int` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`cas_bitmask` - - -.. c:var:: hf_bitmask - - - File : :file:`bitmask/bitmasks.irp.f` - - .. code:: fortran - - integer(bit_kind), allocatable :: hf_bitmask (N_int,2) - - - Hartree Fock bit mask - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`elec_alpha_num` - * :c:data:`elec_beta_num` - * :c:data:`n_int` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`cas_bitmask` - * :c:data:`degree_max_generators` - * :c:data:`double_exc_bitmask` - * :c:data:`max_degree_exc` - * :c:data:`psi_cas` - * :c:data:`psi_det` - * :c:data:`ref_bitmask` - * :c:data:`single_exc_bitmask` - * :c:data:`unpaired_alpha_electrons` - - -.. c:var:: i_bitmask_gen - - - File : :file:`bitmask/bitmasks.irp.f` - - .. code:: fortran - - integer :: i_bitmask_gen - - - Current bitmask for the generators - - - -.. c:var:: inact_bitmask - - - File : :file:`bitmask/core_inact_act_virt.irp.f` - - .. code:: fortran - - integer, allocatable :: list_inact (dim_list_inact_orb) - integer, allocatable :: list_virt (dim_list_virt_orb) - integer, allocatable :: list_inact_reverse (mo_num) - integer, allocatable :: list_virt_reverse (mo_num) - integer, allocatable :: list_del_reverse (mo_num) - integer, allocatable :: list_del (mo_num) - integer, allocatable :: list_core (dim_list_core_orb) - integer, allocatable :: list_core_reverse (mo_num) - integer, allocatable :: list_act (dim_list_act_orb) - integer, allocatable :: list_act_reverse (mo_num) - integer(bit_kind), allocatable :: core_bitmask (N_int,2) - integer(bit_kind), allocatable :: inact_bitmask (N_int,2) - integer(bit_kind), allocatable :: act_bitmask (N_int,2) - integer(bit_kind), allocatable :: virt_bitmask (N_int,2) - integer(bit_kind), allocatable :: del_bitmask (N_int,2) - - - inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited - in post CAS methods - n_inact_orb : Number of inactive orbitals - virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons - in post CAS methods - n_virt_orb : Number of virtual orbitals - list_inact : List of the inactive orbitals which are supposed to be doubly excited - in post CAS methods - list_virt : List of vritual orbitals which are supposed to be recieve electrons - in post CAS methods - list_inact_reverse : reverse list of inactive orbitals - list_inact_reverse(i) = 0 ::> not an inactive - list_inact_reverse(i) = k ::> IS the kth inactive - list_virt_reverse : reverse list of virtual orbitals - list_virt_reverse(i) = 0 ::> not an virtual - list_virt_reverse(i) = k ::> IS the kth virtual - list_act(i) = index of the ith active orbital - - list_act_reverse : reverse list of active orbitals - list_act_reverse(i) = 0 ::> not an active - list_act_reverse(i) = k ::> IS the kth active orbital - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`dim_list_core_orb` - * :c:data:`mo_class` - * :c:data:`mo_num` - * :c:data:`n_core_orb` - * :c:data:`n_int` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`core_energy` - * :c:data:`core_energy_erf` - * :c:data:`core_fock_operator` - * :c:data:`core_fock_operator_erf` - * :c:data:`eigenvectors_fock_matrix_mo` - * :c:data:`fock_matrix_mo` - * :c:data:`inact_virt_bitmask` - * :c:data:`list_core_inact_act` - * :c:data:`mo_two_e_integrals_in_map` - * :c:data:`mo_two_e_integrals_vv_from_ao` - * :c:data:`reunion_of_bitmask` - * :c:data:`reunion_of_cas_inact_bitmask` - * :c:data:`reunion_of_core_inact_bitmask` - * :c:data:`virt_bitmask_4` - - -.. c:var:: inact_virt_bitmask - - - File : :file:`bitmask/bitmasks.irp.f` - - .. code:: fortran - - integer(bit_kind), allocatable :: inact_virt_bitmask (N_int,2) - integer(bit_kind), allocatable :: core_inact_virt_bitmask (N_int,2) - - - Reunion of the inactive and virtual bitmasks - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`list_inact` - * :c:data:`n_int` - - - -.. c:var:: index_holes_bitmask - - - File : :file:`bitmask/modify_bitmasks.irp.f` - - .. code:: fortran - - integer, allocatable :: index_holes_bitmask (3) - - - Index of the holes in the generators_bitmasks - - - -.. c:var:: index_particl_bitmask - - - File : :file:`bitmask/modify_bitmasks.irp.f` - - .. code:: fortran - - integer, allocatable :: index_particl_bitmask (3) - - - Index of the holes in the generators_bitmasks - - - -.. c:var:: list_act - - - File : :file:`bitmask/core_inact_act_virt.irp.f` - - .. code:: fortran - - integer, allocatable :: list_inact (dim_list_inact_orb) - integer, allocatable :: list_virt (dim_list_virt_orb) - integer, allocatable :: list_inact_reverse (mo_num) - integer, allocatable :: list_virt_reverse (mo_num) - integer, allocatable :: list_del_reverse (mo_num) - integer, allocatable :: list_del (mo_num) - integer, allocatable :: list_core (dim_list_core_orb) - integer, allocatable :: list_core_reverse (mo_num) - integer, allocatable :: list_act (dim_list_act_orb) - integer, allocatable :: list_act_reverse (mo_num) - integer(bit_kind), allocatable :: core_bitmask (N_int,2) - integer(bit_kind), allocatable :: inact_bitmask (N_int,2) - integer(bit_kind), allocatable :: act_bitmask (N_int,2) - integer(bit_kind), allocatable :: virt_bitmask (N_int,2) - integer(bit_kind), allocatable :: del_bitmask (N_int,2) - - - inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited - in post CAS methods - n_inact_orb : Number of inactive orbitals - virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons - in post CAS methods - n_virt_orb : Number of virtual orbitals - list_inact : List of the inactive orbitals which are supposed to be doubly excited - in post CAS methods - list_virt : List of vritual orbitals which are supposed to be recieve electrons - in post CAS methods - list_inact_reverse : reverse list of inactive orbitals - list_inact_reverse(i) = 0 ::> not an inactive - list_inact_reverse(i) = k ::> IS the kth inactive - list_virt_reverse : reverse list of virtual orbitals - list_virt_reverse(i) = 0 ::> not an virtual - list_virt_reverse(i) = k ::> IS the kth virtual - list_act(i) = index of the ith active orbital - - list_act_reverse : reverse list of active orbitals - list_act_reverse(i) = 0 ::> not an active - list_act_reverse(i) = k ::> IS the kth active orbital - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`dim_list_core_orb` - * :c:data:`mo_class` - * :c:data:`mo_num` - * :c:data:`n_core_orb` - * :c:data:`n_int` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`core_energy` - * :c:data:`core_energy_erf` - * :c:data:`core_fock_operator` - * :c:data:`core_fock_operator_erf` - * :c:data:`eigenvectors_fock_matrix_mo` - * :c:data:`fock_matrix_mo` - * :c:data:`inact_virt_bitmask` - * :c:data:`list_core_inact_act` - * :c:data:`mo_two_e_integrals_in_map` - * :c:data:`mo_two_e_integrals_vv_from_ao` - * :c:data:`reunion_of_bitmask` - * :c:data:`reunion_of_cas_inact_bitmask` - * :c:data:`reunion_of_core_inact_bitmask` - * :c:data:`virt_bitmask_4` - - -.. c:var:: list_act_reverse - - - File : :file:`bitmask/core_inact_act_virt.irp.f` - - .. code:: fortran - - integer, allocatable :: list_inact (dim_list_inact_orb) - integer, allocatable :: list_virt (dim_list_virt_orb) - integer, allocatable :: list_inact_reverse (mo_num) - integer, allocatable :: list_virt_reverse (mo_num) - integer, allocatable :: list_del_reverse (mo_num) - integer, allocatable :: list_del (mo_num) - integer, allocatable :: list_core (dim_list_core_orb) - integer, allocatable :: list_core_reverse (mo_num) - integer, allocatable :: list_act (dim_list_act_orb) - integer, allocatable :: list_act_reverse (mo_num) - integer(bit_kind), allocatable :: core_bitmask (N_int,2) - integer(bit_kind), allocatable :: inact_bitmask (N_int,2) - integer(bit_kind), allocatable :: act_bitmask (N_int,2) - integer(bit_kind), allocatable :: virt_bitmask (N_int,2) - integer(bit_kind), allocatable :: del_bitmask (N_int,2) - - - inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited - in post CAS methods - n_inact_orb : Number of inactive orbitals - virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons - in post CAS methods - n_virt_orb : Number of virtual orbitals - list_inact : List of the inactive orbitals which are supposed to be doubly excited - in post CAS methods - list_virt : List of vritual orbitals which are supposed to be recieve electrons - in post CAS methods - list_inact_reverse : reverse list of inactive orbitals - list_inact_reverse(i) = 0 ::> not an inactive - list_inact_reverse(i) = k ::> IS the kth inactive - list_virt_reverse : reverse list of virtual orbitals - list_virt_reverse(i) = 0 ::> not an virtual - list_virt_reverse(i) = k ::> IS the kth virtual - list_act(i) = index of the ith active orbital - - list_act_reverse : reverse list of active orbitals - list_act_reverse(i) = 0 ::> not an active - list_act_reverse(i) = k ::> IS the kth active orbital - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`dim_list_core_orb` - * :c:data:`mo_class` - * :c:data:`mo_num` - * :c:data:`n_core_orb` - * :c:data:`n_int` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`core_energy` - * :c:data:`core_energy_erf` - * :c:data:`core_fock_operator` - * :c:data:`core_fock_operator_erf` - * :c:data:`eigenvectors_fock_matrix_mo` - * :c:data:`fock_matrix_mo` - * :c:data:`inact_virt_bitmask` - * :c:data:`list_core_inact_act` - * :c:data:`mo_two_e_integrals_in_map` - * :c:data:`mo_two_e_integrals_vv_from_ao` - * :c:data:`reunion_of_bitmask` - * :c:data:`reunion_of_cas_inact_bitmask` - * :c:data:`reunion_of_core_inact_bitmask` - * :c:data:`virt_bitmask_4` - - -.. c:var:: list_core - - - File : :file:`bitmask/core_inact_act_virt.irp.f` - - .. code:: fortran - - integer, allocatable :: list_inact (dim_list_inact_orb) - integer, allocatable :: list_virt (dim_list_virt_orb) - integer, allocatable :: list_inact_reverse (mo_num) - integer, allocatable :: list_virt_reverse (mo_num) - integer, allocatable :: list_del_reverse (mo_num) - integer, allocatable :: list_del (mo_num) - integer, allocatable :: list_core (dim_list_core_orb) - integer, allocatable :: list_core_reverse (mo_num) - integer, allocatable :: list_act (dim_list_act_orb) - integer, allocatable :: list_act_reverse (mo_num) - integer(bit_kind), allocatable :: core_bitmask (N_int,2) - integer(bit_kind), allocatable :: inact_bitmask (N_int,2) - integer(bit_kind), allocatable :: act_bitmask (N_int,2) - integer(bit_kind), allocatable :: virt_bitmask (N_int,2) - integer(bit_kind), allocatable :: del_bitmask (N_int,2) - - - inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited - in post CAS methods - n_inact_orb : Number of inactive orbitals - virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons - in post CAS methods - n_virt_orb : Number of virtual orbitals - list_inact : List of the inactive orbitals which are supposed to be doubly excited - in post CAS methods - list_virt : List of vritual orbitals which are supposed to be recieve electrons - in post CAS methods - list_inact_reverse : reverse list of inactive orbitals - list_inact_reverse(i) = 0 ::> not an inactive - list_inact_reverse(i) = k ::> IS the kth inactive - list_virt_reverse : reverse list of virtual orbitals - list_virt_reverse(i) = 0 ::> not an virtual - list_virt_reverse(i) = k ::> IS the kth virtual - list_act(i) = index of the ith active orbital - - list_act_reverse : reverse list of active orbitals - list_act_reverse(i) = 0 ::> not an active - list_act_reverse(i) = k ::> IS the kth active orbital - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`dim_list_core_orb` - * :c:data:`mo_class` - * :c:data:`mo_num` - * :c:data:`n_core_orb` - * :c:data:`n_int` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`core_energy` - * :c:data:`core_energy_erf` - * :c:data:`core_fock_operator` - * :c:data:`core_fock_operator_erf` - * :c:data:`eigenvectors_fock_matrix_mo` - * :c:data:`fock_matrix_mo` - * :c:data:`inact_virt_bitmask` - * :c:data:`list_core_inact_act` - * :c:data:`mo_two_e_integrals_in_map` - * :c:data:`mo_two_e_integrals_vv_from_ao` - * :c:data:`reunion_of_bitmask` - * :c:data:`reunion_of_cas_inact_bitmask` - * :c:data:`reunion_of_core_inact_bitmask` - * :c:data:`virt_bitmask_4` - - -.. c:var:: list_core_inact_act - - - File : :file:`bitmask/bitmasks.irp.f` - - .. code:: fortran - - integer, allocatable :: list_core_inact_act (n_core_inact_act_orb) - integer, allocatable :: list_core_inact_act_reverse (mo_num) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`list_inact` - * :c:data:`mo_num` - * :c:data:`n_int` - * :c:data:`reunion_of_core_inact_act_bitmask` - - - -.. c:var:: list_core_inact_act_reverse - - - File : :file:`bitmask/bitmasks.irp.f` - - .. code:: fortran - - integer, allocatable :: list_core_inact_act (n_core_inact_act_orb) - integer, allocatable :: list_core_inact_act_reverse (mo_num) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`list_inact` - * :c:data:`mo_num` - * :c:data:`n_int` - * :c:data:`reunion_of_core_inact_act_bitmask` - - - -.. c:var:: list_core_reverse - - - File : :file:`bitmask/core_inact_act_virt.irp.f` - - .. code:: fortran - - integer, allocatable :: list_inact (dim_list_inact_orb) - integer, allocatable :: list_virt (dim_list_virt_orb) - integer, allocatable :: list_inact_reverse (mo_num) - integer, allocatable :: list_virt_reverse (mo_num) - integer, allocatable :: list_del_reverse (mo_num) - integer, allocatable :: list_del (mo_num) - integer, allocatable :: list_core (dim_list_core_orb) - integer, allocatable :: list_core_reverse (mo_num) - integer, allocatable :: list_act (dim_list_act_orb) - integer, allocatable :: list_act_reverse (mo_num) - integer(bit_kind), allocatable :: core_bitmask (N_int,2) - integer(bit_kind), allocatable :: inact_bitmask (N_int,2) - integer(bit_kind), allocatable :: act_bitmask (N_int,2) - integer(bit_kind), allocatable :: virt_bitmask (N_int,2) - integer(bit_kind), allocatable :: del_bitmask (N_int,2) - - - inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited - in post CAS methods - n_inact_orb : Number of inactive orbitals - virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons - in post CAS methods - n_virt_orb : Number of virtual orbitals - list_inact : List of the inactive orbitals which are supposed to be doubly excited - in post CAS methods - list_virt : List of vritual orbitals which are supposed to be recieve electrons - in post CAS methods - list_inact_reverse : reverse list of inactive orbitals - list_inact_reverse(i) = 0 ::> not an inactive - list_inact_reverse(i) = k ::> IS the kth inactive - list_virt_reverse : reverse list of virtual orbitals - list_virt_reverse(i) = 0 ::> not an virtual - list_virt_reverse(i) = k ::> IS the kth virtual - list_act(i) = index of the ith active orbital - - list_act_reverse : reverse list of active orbitals - list_act_reverse(i) = 0 ::> not an active - list_act_reverse(i) = k ::> IS the kth active orbital - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`dim_list_core_orb` - * :c:data:`mo_class` - * :c:data:`mo_num` - * :c:data:`n_core_orb` - * :c:data:`n_int` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`core_energy` - * :c:data:`core_energy_erf` - * :c:data:`core_fock_operator` - * :c:data:`core_fock_operator_erf` - * :c:data:`eigenvectors_fock_matrix_mo` - * :c:data:`fock_matrix_mo` - * :c:data:`inact_virt_bitmask` - * :c:data:`list_core_inact_act` - * :c:data:`mo_two_e_integrals_in_map` - * :c:data:`mo_two_e_integrals_vv_from_ao` - * :c:data:`reunion_of_bitmask` - * :c:data:`reunion_of_cas_inact_bitmask` - * :c:data:`reunion_of_core_inact_bitmask` - * :c:data:`virt_bitmask_4` - - -.. c:var:: list_del - - - File : :file:`bitmask/core_inact_act_virt.irp.f` - - .. code:: fortran - - integer, allocatable :: list_inact (dim_list_inact_orb) - integer, allocatable :: list_virt (dim_list_virt_orb) - integer, allocatable :: list_inact_reverse (mo_num) - integer, allocatable :: list_virt_reverse (mo_num) - integer, allocatable :: list_del_reverse (mo_num) - integer, allocatable :: list_del (mo_num) - integer, allocatable :: list_core (dim_list_core_orb) - integer, allocatable :: list_core_reverse (mo_num) - integer, allocatable :: list_act (dim_list_act_orb) - integer, allocatable :: list_act_reverse (mo_num) - integer(bit_kind), allocatable :: core_bitmask (N_int,2) - integer(bit_kind), allocatable :: inact_bitmask (N_int,2) - integer(bit_kind), allocatable :: act_bitmask (N_int,2) - integer(bit_kind), allocatable :: virt_bitmask (N_int,2) - integer(bit_kind), allocatable :: del_bitmask (N_int,2) - - - inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited - in post CAS methods - n_inact_orb : Number of inactive orbitals - virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons - in post CAS methods - n_virt_orb : Number of virtual orbitals - list_inact : List of the inactive orbitals which are supposed to be doubly excited - in post CAS methods - list_virt : List of vritual orbitals which are supposed to be recieve electrons - in post CAS methods - list_inact_reverse : reverse list of inactive orbitals - list_inact_reverse(i) = 0 ::> not an inactive - list_inact_reverse(i) = k ::> IS the kth inactive - list_virt_reverse : reverse list of virtual orbitals - list_virt_reverse(i) = 0 ::> not an virtual - list_virt_reverse(i) = k ::> IS the kth virtual - list_act(i) = index of the ith active orbital - - list_act_reverse : reverse list of active orbitals - list_act_reverse(i) = 0 ::> not an active - list_act_reverse(i) = k ::> IS the kth active orbital - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`dim_list_core_orb` - * :c:data:`mo_class` - * :c:data:`mo_num` - * :c:data:`n_core_orb` - * :c:data:`n_int` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`core_energy` - * :c:data:`core_energy_erf` - * :c:data:`core_fock_operator` - * :c:data:`core_fock_operator_erf` - * :c:data:`eigenvectors_fock_matrix_mo` - * :c:data:`fock_matrix_mo` - * :c:data:`inact_virt_bitmask` - * :c:data:`list_core_inact_act` - * :c:data:`mo_two_e_integrals_in_map` - * :c:data:`mo_two_e_integrals_vv_from_ao` - * :c:data:`reunion_of_bitmask` - * :c:data:`reunion_of_cas_inact_bitmask` - * :c:data:`reunion_of_core_inact_bitmask` - * :c:data:`virt_bitmask_4` - - -.. c:var:: list_del_reverse - - - File : :file:`bitmask/core_inact_act_virt.irp.f` - - .. code:: fortran - - integer, allocatable :: list_inact (dim_list_inact_orb) - integer, allocatable :: list_virt (dim_list_virt_orb) - integer, allocatable :: list_inact_reverse (mo_num) - integer, allocatable :: list_virt_reverse (mo_num) - integer, allocatable :: list_del_reverse (mo_num) - integer, allocatable :: list_del (mo_num) - integer, allocatable :: list_core (dim_list_core_orb) - integer, allocatable :: list_core_reverse (mo_num) - integer, allocatable :: list_act (dim_list_act_orb) - integer, allocatable :: list_act_reverse (mo_num) - integer(bit_kind), allocatable :: core_bitmask (N_int,2) - integer(bit_kind), allocatable :: inact_bitmask (N_int,2) - integer(bit_kind), allocatable :: act_bitmask (N_int,2) - integer(bit_kind), allocatable :: virt_bitmask (N_int,2) - integer(bit_kind), allocatable :: del_bitmask (N_int,2) - - - inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited - in post CAS methods - n_inact_orb : Number of inactive orbitals - virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons - in post CAS methods - n_virt_orb : Number of virtual orbitals - list_inact : List of the inactive orbitals which are supposed to be doubly excited - in post CAS methods - list_virt : List of vritual orbitals which are supposed to be recieve electrons - in post CAS methods - list_inact_reverse : reverse list of inactive orbitals - list_inact_reverse(i) = 0 ::> not an inactive - list_inact_reverse(i) = k ::> IS the kth inactive - list_virt_reverse : reverse list of virtual orbitals - list_virt_reverse(i) = 0 ::> not an virtual - list_virt_reverse(i) = k ::> IS the kth virtual - list_act(i) = index of the ith active orbital - - list_act_reverse : reverse list of active orbitals - list_act_reverse(i) = 0 ::> not an active - list_act_reverse(i) = k ::> IS the kth active orbital - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`dim_list_core_orb` - * :c:data:`mo_class` - * :c:data:`mo_num` - * :c:data:`n_core_orb` - * :c:data:`n_int` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`core_energy` - * :c:data:`core_energy_erf` - * :c:data:`core_fock_operator` - * :c:data:`core_fock_operator_erf` - * :c:data:`eigenvectors_fock_matrix_mo` - * :c:data:`fock_matrix_mo` - * :c:data:`inact_virt_bitmask` - * :c:data:`list_core_inact_act` - * :c:data:`mo_two_e_integrals_in_map` - * :c:data:`mo_two_e_integrals_vv_from_ao` - * :c:data:`reunion_of_bitmask` - * :c:data:`reunion_of_cas_inact_bitmask` - * :c:data:`reunion_of_core_inact_bitmask` - * :c:data:`virt_bitmask_4` - - -.. c:var:: list_inact - - - File : :file:`bitmask/core_inact_act_virt.irp.f` - - .. code:: fortran - - integer, allocatable :: list_inact (dim_list_inact_orb) - integer, allocatable :: list_virt (dim_list_virt_orb) - integer, allocatable :: list_inact_reverse (mo_num) - integer, allocatable :: list_virt_reverse (mo_num) - integer, allocatable :: list_del_reverse (mo_num) - integer, allocatable :: list_del (mo_num) - integer, allocatable :: list_core (dim_list_core_orb) - integer, allocatable :: list_core_reverse (mo_num) - integer, allocatable :: list_act (dim_list_act_orb) - integer, allocatable :: list_act_reverse (mo_num) - integer(bit_kind), allocatable :: core_bitmask (N_int,2) - integer(bit_kind), allocatable :: inact_bitmask (N_int,2) - integer(bit_kind), allocatable :: act_bitmask (N_int,2) - integer(bit_kind), allocatable :: virt_bitmask (N_int,2) - integer(bit_kind), allocatable :: del_bitmask (N_int,2) - - - inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited - in post CAS methods - n_inact_orb : Number of inactive orbitals - virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons - in post CAS methods - n_virt_orb : Number of virtual orbitals - list_inact : List of the inactive orbitals which are supposed to be doubly excited - in post CAS methods - list_virt : List of vritual orbitals which are supposed to be recieve electrons - in post CAS methods - list_inact_reverse : reverse list of inactive orbitals - list_inact_reverse(i) = 0 ::> not an inactive - list_inact_reverse(i) = k ::> IS the kth inactive - list_virt_reverse : reverse list of virtual orbitals - list_virt_reverse(i) = 0 ::> not an virtual - list_virt_reverse(i) = k ::> IS the kth virtual - list_act(i) = index of the ith active orbital - - list_act_reverse : reverse list of active orbitals - list_act_reverse(i) = 0 ::> not an active - list_act_reverse(i) = k ::> IS the kth active orbital - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`dim_list_core_orb` - * :c:data:`mo_class` - * :c:data:`mo_num` - * :c:data:`n_core_orb` - * :c:data:`n_int` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`core_energy` - * :c:data:`core_energy_erf` - * :c:data:`core_fock_operator` - * :c:data:`core_fock_operator_erf` - * :c:data:`eigenvectors_fock_matrix_mo` - * :c:data:`fock_matrix_mo` - * :c:data:`inact_virt_bitmask` - * :c:data:`list_core_inact_act` - * :c:data:`mo_two_e_integrals_in_map` - * :c:data:`mo_two_e_integrals_vv_from_ao` - * :c:data:`reunion_of_bitmask` - * :c:data:`reunion_of_cas_inact_bitmask` - * :c:data:`reunion_of_core_inact_bitmask` - * :c:data:`virt_bitmask_4` - - -.. c:var:: list_inact_reverse - - - File : :file:`bitmask/core_inact_act_virt.irp.f` - - .. code:: fortran - - integer, allocatable :: list_inact (dim_list_inact_orb) - integer, allocatable :: list_virt (dim_list_virt_orb) - integer, allocatable :: list_inact_reverse (mo_num) - integer, allocatable :: list_virt_reverse (mo_num) - integer, allocatable :: list_del_reverse (mo_num) - integer, allocatable :: list_del (mo_num) - integer, allocatable :: list_core (dim_list_core_orb) - integer, allocatable :: list_core_reverse (mo_num) - integer, allocatable :: list_act (dim_list_act_orb) - integer, allocatable :: list_act_reverse (mo_num) - integer(bit_kind), allocatable :: core_bitmask (N_int,2) - integer(bit_kind), allocatable :: inact_bitmask (N_int,2) - integer(bit_kind), allocatable :: act_bitmask (N_int,2) - integer(bit_kind), allocatable :: virt_bitmask (N_int,2) - integer(bit_kind), allocatable :: del_bitmask (N_int,2) - - - inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited - in post CAS methods - n_inact_orb : Number of inactive orbitals - virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons - in post CAS methods - n_virt_orb : Number of virtual orbitals - list_inact : List of the inactive orbitals which are supposed to be doubly excited - in post CAS methods - list_virt : List of vritual orbitals which are supposed to be recieve electrons - in post CAS methods - list_inact_reverse : reverse list of inactive orbitals - list_inact_reverse(i) = 0 ::> not an inactive - list_inact_reverse(i) = k ::> IS the kth inactive - list_virt_reverse : reverse list of virtual orbitals - list_virt_reverse(i) = 0 ::> not an virtual - list_virt_reverse(i) = k ::> IS the kth virtual - list_act(i) = index of the ith active orbital - - list_act_reverse : reverse list of active orbitals - list_act_reverse(i) = 0 ::> not an active - list_act_reverse(i) = k ::> IS the kth active orbital - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`dim_list_core_orb` - * :c:data:`mo_class` - * :c:data:`mo_num` - * :c:data:`n_core_orb` - * :c:data:`n_int` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`core_energy` - * :c:data:`core_energy_erf` - * :c:data:`core_fock_operator` - * :c:data:`core_fock_operator_erf` - * :c:data:`eigenvectors_fock_matrix_mo` - * :c:data:`fock_matrix_mo` - * :c:data:`inact_virt_bitmask` - * :c:data:`list_core_inact_act` - * :c:data:`mo_two_e_integrals_in_map` - * :c:data:`mo_two_e_integrals_vv_from_ao` - * :c:data:`reunion_of_bitmask` - * :c:data:`reunion_of_cas_inact_bitmask` - * :c:data:`reunion_of_core_inact_bitmask` - * :c:data:`virt_bitmask_4` - - -.. c:var:: list_virt - - - File : :file:`bitmask/core_inact_act_virt.irp.f` - - .. code:: fortran - - integer, allocatable :: list_inact (dim_list_inact_orb) - integer, allocatable :: list_virt (dim_list_virt_orb) - integer, allocatable :: list_inact_reverse (mo_num) - integer, allocatable :: list_virt_reverse (mo_num) - integer, allocatable :: list_del_reverse (mo_num) - integer, allocatable :: list_del (mo_num) - integer, allocatable :: list_core (dim_list_core_orb) - integer, allocatable :: list_core_reverse (mo_num) - integer, allocatable :: list_act (dim_list_act_orb) - integer, allocatable :: list_act_reverse (mo_num) - integer(bit_kind), allocatable :: core_bitmask (N_int,2) - integer(bit_kind), allocatable :: inact_bitmask (N_int,2) - integer(bit_kind), allocatable :: act_bitmask (N_int,2) - integer(bit_kind), allocatable :: virt_bitmask (N_int,2) - integer(bit_kind), allocatable :: del_bitmask (N_int,2) - - - inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited - in post CAS methods - n_inact_orb : Number of inactive orbitals - virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons - in post CAS methods - n_virt_orb : Number of virtual orbitals - list_inact : List of the inactive orbitals which are supposed to be doubly excited - in post CAS methods - list_virt : List of vritual orbitals which are supposed to be recieve electrons - in post CAS methods - list_inact_reverse : reverse list of inactive orbitals - list_inact_reverse(i) = 0 ::> not an inactive - list_inact_reverse(i) = k ::> IS the kth inactive - list_virt_reverse : reverse list of virtual orbitals - list_virt_reverse(i) = 0 ::> not an virtual - list_virt_reverse(i) = k ::> IS the kth virtual - list_act(i) = index of the ith active orbital - - list_act_reverse : reverse list of active orbitals - list_act_reverse(i) = 0 ::> not an active - list_act_reverse(i) = k ::> IS the kth active orbital - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`dim_list_core_orb` - * :c:data:`mo_class` - * :c:data:`mo_num` - * :c:data:`n_core_orb` - * :c:data:`n_int` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`core_energy` - * :c:data:`core_energy_erf` - * :c:data:`core_fock_operator` - * :c:data:`core_fock_operator_erf` - * :c:data:`eigenvectors_fock_matrix_mo` - * :c:data:`fock_matrix_mo` - * :c:data:`inact_virt_bitmask` - * :c:data:`list_core_inact_act` - * :c:data:`mo_two_e_integrals_in_map` - * :c:data:`mo_two_e_integrals_vv_from_ao` - * :c:data:`reunion_of_bitmask` - * :c:data:`reunion_of_cas_inact_bitmask` - * :c:data:`reunion_of_core_inact_bitmask` - * :c:data:`virt_bitmask_4` - - -.. c:var:: list_virt_reverse - - - File : :file:`bitmask/core_inact_act_virt.irp.f` - - .. code:: fortran - - integer, allocatable :: list_inact (dim_list_inact_orb) - integer, allocatable :: list_virt (dim_list_virt_orb) - integer, allocatable :: list_inact_reverse (mo_num) - integer, allocatable :: list_virt_reverse (mo_num) - integer, allocatable :: list_del_reverse (mo_num) - integer, allocatable :: list_del (mo_num) - integer, allocatable :: list_core (dim_list_core_orb) - integer, allocatable :: list_core_reverse (mo_num) - integer, allocatable :: list_act (dim_list_act_orb) - integer, allocatable :: list_act_reverse (mo_num) - integer(bit_kind), allocatable :: core_bitmask (N_int,2) - integer(bit_kind), allocatable :: inact_bitmask (N_int,2) - integer(bit_kind), allocatable :: act_bitmask (N_int,2) - integer(bit_kind), allocatable :: virt_bitmask (N_int,2) - integer(bit_kind), allocatable :: del_bitmask (N_int,2) - - - inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited - in post CAS methods - n_inact_orb : Number of inactive orbitals - virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons - in post CAS methods - n_virt_orb : Number of virtual orbitals - list_inact : List of the inactive orbitals which are supposed to be doubly excited - in post CAS methods - list_virt : List of vritual orbitals which are supposed to be recieve electrons - in post CAS methods - list_inact_reverse : reverse list of inactive orbitals - list_inact_reverse(i) = 0 ::> not an inactive - list_inact_reverse(i) = k ::> IS the kth inactive - list_virt_reverse : reverse list of virtual orbitals - list_virt_reverse(i) = 0 ::> not an virtual - list_virt_reverse(i) = k ::> IS the kth virtual - list_act(i) = index of the ith active orbital - - list_act_reverse : reverse list of active orbitals - list_act_reverse(i) = 0 ::> not an active - list_act_reverse(i) = k ::> IS the kth active orbital - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`dim_list_core_orb` - * :c:data:`mo_class` - * :c:data:`mo_num` - * :c:data:`n_core_orb` - * :c:data:`n_int` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`core_energy` - * :c:data:`core_energy_erf` - * :c:data:`core_fock_operator` - * :c:data:`core_fock_operator_erf` - * :c:data:`eigenvectors_fock_matrix_mo` - * :c:data:`fock_matrix_mo` - * :c:data:`inact_virt_bitmask` - * :c:data:`list_core_inact_act` - * :c:data:`mo_two_e_integrals_in_map` - * :c:data:`mo_two_e_integrals_vv_from_ao` - * :c:data:`reunion_of_bitmask` - * :c:data:`reunion_of_cas_inact_bitmask` - * :c:data:`reunion_of_core_inact_bitmask` - * :c:data:`virt_bitmask_4` - - -.. c:var:: mpi_bit_kind - - - File : :file:`bitmask/mpi.irp.f` - - .. code:: fortran - - integer :: mpi_bit_kind - - - MPI bit kind type - - - -.. c:var:: n_act_orb - - - File : :file:`bitmask/core_inact_act_virt.irp.f` - - .. code:: fortran - - integer :: n_core_orb - integer :: n_inact_orb - integer :: n_act_orb - integer :: n_virt_orb - integer :: n_del_orb - - - inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited - in post CAS methods - n_inact_orb : Number of inactive orbitals - virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons - in post CAS methods - n_virt_orb : Number of virtual orbitals - list_inact : List of the inactive orbitals which are supposed to be doubly excited - in post CAS methods - list_virt : List of vritual orbitals which are supposed to be recieve electrons - in post CAS methods - list_inact_reverse : reverse list of inactive orbitals - list_inact_reverse(i) = 0 ::> not an inactive - list_inact_reverse(i) = k ::> IS the kth inactive - list_virt_reverse : reverse list of virtual orbitals - list_virt_reverse(i) = 0 ::> not an virtual - list_virt_reverse(i) = k ::> IS the kth virtual - list_act(i) = index of the ith active orbital - - list_act_reverse : reverse list of active orbitals - list_act_reverse(i) = 0 ::> not an active - list_act_reverse(i) = k ::> IS the kth active orbital - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_class` - * :c:data:`mo_num` - * :c:data:`mpi_master` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`core_energy` - * :c:data:`core_energy_erf` - * :c:data:`core_fock_operator` - * :c:data:`core_fock_operator_erf` - * :c:data:`dim_list_core_orb` - * :c:data:`eigenvectors_fock_matrix_mo` - * :c:data:`fock_matrix_mo` - * :c:data:`list_inact` - * :c:data:`mo_two_e_integrals_vv_from_ao` - * :c:data:`n_core_orb_allocate` - * :c:data:`n_inact_orb_allocate` - * :c:data:`n_virt_orb_allocate` - * :c:data:`pt2_f` - - -.. c:var:: n_cas_bitmask - - - File : :file:`bitmask/bitmasks.irp.f` - - .. code:: fortran - - integer :: n_cas_bitmask - - - Number of bitmasks for CAS - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ezfio_filename` - * :c:data:`mpi_master` - * :c:data:`n_int` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`cas_bitmask` - * :c:data:`psi_cas` - - -.. c:var:: n_core_inact_act_orb - - - File : :file:`bitmask/bitmasks.irp.f` - - .. code:: fortran - - integer(bit_kind), allocatable :: reunion_of_core_inact_act_bitmask (N_int,2) - integer :: n_core_inact_act_orb - - - Reunion of the core, inactive and active bitmasks - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`cas_bitmask` - * :c:data:`n_int` - * :c:data:`reunion_of_core_inact_bitmask` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`core_inact_act_bitmask_4` - * :c:data:`list_core_inact_act` - - -.. c:var:: n_core_inact_orb - - - File : :file:`bitmask/bitmasks.irp.f` - - .. code:: fortran - - integer :: n_core_inact_orb - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_int` - * :c:data:`reunion_of_core_inact_bitmask` - - - -.. c:var:: n_core_orb - - - File : :file:`bitmask/core_inact_act_virt.irp.f` - - .. code:: fortran - - integer :: n_core_orb - integer :: n_inact_orb - integer :: n_act_orb - integer :: n_virt_orb - integer :: n_del_orb - - - inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited - in post CAS methods - n_inact_orb : Number of inactive orbitals - virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons - in post CAS methods - n_virt_orb : Number of virtual orbitals - list_inact : List of the inactive orbitals which are supposed to be doubly excited - in post CAS methods - list_virt : List of vritual orbitals which are supposed to be recieve electrons - in post CAS methods - list_inact_reverse : reverse list of inactive orbitals - list_inact_reverse(i) = 0 ::> not an inactive - list_inact_reverse(i) = k ::> IS the kth inactive - list_virt_reverse : reverse list of virtual orbitals - list_virt_reverse(i) = 0 ::> not an virtual - list_virt_reverse(i) = k ::> IS the kth virtual - list_act(i) = index of the ith active orbital - - list_act_reverse : reverse list of active orbitals - list_act_reverse(i) = 0 ::> not an active - list_act_reverse(i) = k ::> IS the kth active orbital - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_class` - * :c:data:`mo_num` - * :c:data:`mpi_master` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`core_energy` - * :c:data:`core_energy_erf` - * :c:data:`core_fock_operator` - * :c:data:`core_fock_operator_erf` - * :c:data:`dim_list_core_orb` - * :c:data:`eigenvectors_fock_matrix_mo` - * :c:data:`fock_matrix_mo` - * :c:data:`list_inact` - * :c:data:`mo_two_e_integrals_vv_from_ao` - * :c:data:`n_core_orb_allocate` - * :c:data:`n_inact_orb_allocate` - * :c:data:`n_virt_orb_allocate` - * :c:data:`pt2_f` - - -.. c:var:: n_core_orb_allocate - - - File : :file:`bitmask/bitmasks.irp.f` - - .. code:: fortran - - integer :: n_core_orb_allocate - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_core_orb` - - - -.. c:var:: n_del_orb - - - File : :file:`bitmask/core_inact_act_virt.irp.f` - - .. code:: fortran - - integer :: n_core_orb - integer :: n_inact_orb - integer :: n_act_orb - integer :: n_virt_orb - integer :: n_del_orb - - - inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited - in post CAS methods - n_inact_orb : Number of inactive orbitals - virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons - in post CAS methods - n_virt_orb : Number of virtual orbitals - list_inact : List of the inactive orbitals which are supposed to be doubly excited - in post CAS methods - list_virt : List of vritual orbitals which are supposed to be recieve electrons - in post CAS methods - list_inact_reverse : reverse list of inactive orbitals - list_inact_reverse(i) = 0 ::> not an inactive - list_inact_reverse(i) = k ::> IS the kth inactive - list_virt_reverse : reverse list of virtual orbitals - list_virt_reverse(i) = 0 ::> not an virtual - list_virt_reverse(i) = k ::> IS the kth virtual - list_act(i) = index of the ith active orbital - - list_act_reverse : reverse list of active orbitals - list_act_reverse(i) = 0 ::> not an active - list_act_reverse(i) = k ::> IS the kth active orbital - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_class` - * :c:data:`mo_num` - * :c:data:`mpi_master` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`core_energy` - * :c:data:`core_energy_erf` - * :c:data:`core_fock_operator` - * :c:data:`core_fock_operator_erf` - * :c:data:`dim_list_core_orb` - * :c:data:`eigenvectors_fock_matrix_mo` - * :c:data:`fock_matrix_mo` - * :c:data:`list_inact` - * :c:data:`mo_two_e_integrals_vv_from_ao` - * :c:data:`n_core_orb_allocate` - * :c:data:`n_inact_orb_allocate` - * :c:data:`n_virt_orb_allocate` - * :c:data:`pt2_f` - - -.. c:var:: n_generators_bitmask - - - File : :file:`bitmask/bitmasks.irp.f` - - .. code:: fortran - - integer :: n_generators_bitmask - - - Number of bitmasks for generators - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ezfio_filename` - * :c:data:`mpi_master` - * :c:data:`n_int` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`cas_bitmask` - * :c:data:`generators_bitmask` - * :c:data:`generators_bitmask_restart` - - -.. c:var:: n_generators_bitmask_restart - - - File : :file:`bitmask/bitmasks.irp.f` - - .. code:: fortran - - integer :: n_generators_bitmask_restart - - - Number of bitmasks for generators - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ezfio_filename` - * :c:data:`mpi_master` - * :c:data:`n_int` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`generators_bitmask_restart` - - -.. c:var:: n_inact_orb - - - File : :file:`bitmask/core_inact_act_virt.irp.f` - - .. code:: fortran - - integer :: n_core_orb - integer :: n_inact_orb - integer :: n_act_orb - integer :: n_virt_orb - integer :: n_del_orb - - - inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited - in post CAS methods - n_inact_orb : Number of inactive orbitals - virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons - in post CAS methods - n_virt_orb : Number of virtual orbitals - list_inact : List of the inactive orbitals which are supposed to be doubly excited - in post CAS methods - list_virt : List of vritual orbitals which are supposed to be recieve electrons - in post CAS methods - list_inact_reverse : reverse list of inactive orbitals - list_inact_reverse(i) = 0 ::> not an inactive - list_inact_reverse(i) = k ::> IS the kth inactive - list_virt_reverse : reverse list of virtual orbitals - list_virt_reverse(i) = 0 ::> not an virtual - list_virt_reverse(i) = k ::> IS the kth virtual - list_act(i) = index of the ith active orbital - - list_act_reverse : reverse list of active orbitals - list_act_reverse(i) = 0 ::> not an active - list_act_reverse(i) = k ::> IS the kth active orbital - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_class` - * :c:data:`mo_num` - * :c:data:`mpi_master` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`core_energy` - * :c:data:`core_energy_erf` - * :c:data:`core_fock_operator` - * :c:data:`core_fock_operator_erf` - * :c:data:`dim_list_core_orb` - * :c:data:`eigenvectors_fock_matrix_mo` - * :c:data:`fock_matrix_mo` - * :c:data:`list_inact` - * :c:data:`mo_two_e_integrals_vv_from_ao` - * :c:data:`n_core_orb_allocate` - * :c:data:`n_inact_orb_allocate` - * :c:data:`n_virt_orb_allocate` - * :c:data:`pt2_f` - - -.. c:var:: n_inact_orb_allocate - - - File : :file:`bitmask/bitmasks.irp.f` - - .. code:: fortran - - integer :: n_inact_orb_allocate - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_core_orb` - - - -.. c:var:: n_int - - - File : :file:`bitmask/bitmasks.irp.f` - - .. code:: fortran - - integer :: n_int - - - Number of 64-bit integers needed to represent determinants as binary strings - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_num` - * :c:data:`mpi_master` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`cas_bitmask` - * :c:data:`ci_electronic_energy` - * :c:data:`closed_shell_ref_bitmask` - * :c:data:`coef_hf_selector` - * :c:data:`core_inact_act_bitmask_4` - * :c:data:`degree_max_generators` - * :c:data:`det_to_occ_pattern` - * :c:data:`diagonal_h_matrix_on_psi_det` - * :c:data:`double_exc_bitmask` - * :c:data:`exc_degree_per_selectors` - * :c:data:`fock_operator_closed_shell_ref_bitmask` - * :c:data:`fock_wee_closed_shell` - * :c:data:`full_ijkl_bitmask` - * :c:data:`full_ijkl_bitmask_4` - * :c:data:`generators_bitmask` - * :c:data:`generators_bitmask_restart` - * :c:data:`h_apply_buffer_allocated` - * :c:data:`h_matrix_all_dets` - * :c:data:`h_matrix_cas` - * :c:data:`hf_bitmask` - * :c:data:`inact_virt_bitmask` - * :c:data:`list_core_inact_act` - * :c:data:`list_inact` - * :c:data:`max_degree_exc` - * :c:data:`mo_two_e_integrals_erf_in_map` - * :c:data:`mo_two_e_integrals_in_map` - * :c:data:`n_cas_bitmask` - * :c:data:`n_core_inact_orb` - * :c:data:`n_generators_bitmask` - * :c:data:`n_generators_bitmask_restart` - * :c:data:`one_e_dm_mo_alpha` - * :c:data:`psi_bilinear_matrix_values` - * :c:data:`psi_cas` - * :c:data:`psi_cas_sorted_bit` - * :c:data:`psi_det` - * :c:data:`psi_det_alpha` - * :c:data:`psi_det_alpha_unique` - * :c:data:`psi_det_beta` - * :c:data:`psi_det_beta_unique` - * :c:data:`psi_det_generators` - * :c:data:`psi_det_hii` - * :c:data:`psi_det_sorted` - * :c:data:`psi_det_sorted_bit` - * :c:data:`psi_det_sorted_gen` - * :c:data:`psi_energy` - * :c:data:`psi_energy_two_e` - * :c:data:`psi_non_cas` - * :c:data:`psi_non_cas_sorted_bit` - * :c:data:`psi_occ_pattern` - * :c:data:`psi_selectors` - * :c:data:`psi_selectors_diag_h_mat` - * :c:data:`ref_bitmask` - * :c:data:`ref_bitmask_energy` - * :c:data:`ref_closed_shell_bitmask` - * :c:data:`reunion_of_bitmask` - * :c:data:`reunion_of_cas_inact_bitmask` - * :c:data:`reunion_of_core_inact_act_bitmask` - * :c:data:`reunion_of_core_inact_bitmask` - * :c:data:`s2_matrix_all_dets` - * :c:data:`s2_values` - * :c:data:`single_exc_bitmask` - * :c:data:`singles_alpha_csc` - * :c:data:`singles_alpha_csc_idx` - * :c:data:`singles_beta_csc` - * :c:data:`singles_beta_csc_idx` - * :c:data:`unpaired_alpha_electrons` - * :c:data:`virt_bitmask_4` - - -.. c:var:: n_virt_orb - - - File : :file:`bitmask/core_inact_act_virt.irp.f` - - .. code:: fortran - - integer :: n_core_orb - integer :: n_inact_orb - integer :: n_act_orb - integer :: n_virt_orb - integer :: n_del_orb - - - inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited - in post CAS methods - n_inact_orb : Number of inactive orbitals - virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons - in post CAS methods - n_virt_orb : Number of virtual orbitals - list_inact : List of the inactive orbitals which are supposed to be doubly excited - in post CAS methods - list_virt : List of vritual orbitals which are supposed to be recieve electrons - in post CAS methods - list_inact_reverse : reverse list of inactive orbitals - list_inact_reverse(i) = 0 ::> not an inactive - list_inact_reverse(i) = k ::> IS the kth inactive - list_virt_reverse : reverse list of virtual orbitals - list_virt_reverse(i) = 0 ::> not an virtual - list_virt_reverse(i) = k ::> IS the kth virtual - list_act(i) = index of the ith active orbital - - list_act_reverse : reverse list of active orbitals - list_act_reverse(i) = 0 ::> not an active - list_act_reverse(i) = k ::> IS the kth active orbital - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_class` - * :c:data:`mo_num` - * :c:data:`mpi_master` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`core_energy` - * :c:data:`core_energy_erf` - * :c:data:`core_fock_operator` - * :c:data:`core_fock_operator_erf` - * :c:data:`dim_list_core_orb` - * :c:data:`eigenvectors_fock_matrix_mo` - * :c:data:`fock_matrix_mo` - * :c:data:`list_inact` - * :c:data:`mo_two_e_integrals_vv_from_ao` - * :c:data:`n_core_orb_allocate` - * :c:data:`n_inact_orb_allocate` - * :c:data:`n_virt_orb_allocate` - * :c:data:`pt2_f` - - -.. c:var:: n_virt_orb_allocate - - - File : :file:`bitmask/bitmasks.irp.f` - - .. code:: fortran - - integer :: n_virt_orb_allocate - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_core_orb` - - - -.. c:var:: ref_bitmask - - - File : :file:`bitmask/bitmasks.irp.f` - - .. code:: fortran - - integer(bit_kind), allocatable :: ref_bitmask (N_int,2) - - - Reference bit mask, used in Slater rules, chosen as Hartree-Fock bitmask - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`hf_bitmask` - * :c:data:`n_int` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`closed_shell_ref_bitmask` - * :c:data:`coef_hf_selector` - * :c:data:`diagonal_h_matrix_on_psi_det` - * :c:data:`exc_degree_per_selectors` - * :c:data:`psi_det_hii` - * :c:data:`psi_selectors_diag_h_mat` - * :c:data:`ref_bitmask_energy` - * :c:data:`ref_closed_shell_bitmask` - - -.. c:var:: reunion_of_bitmask - - - File : :file:`bitmask/bitmasks.irp.f` - - .. code:: fortran - - integer(bit_kind), allocatable :: reunion_of_bitmask (N_int,2) - - - Reunion of the inactive, active and virtual bitmasks - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`cas_bitmask` - * :c:data:`list_inact` - * :c:data:`n_int` - - - -.. c:var:: reunion_of_cas_inact_bitmask - - - File : :file:`bitmask/bitmasks.irp.f` - - .. code:: fortran - - integer(bit_kind), allocatable :: reunion_of_cas_inact_bitmask (N_int,2) - - - Reunion of the inactive, active and virtual bitmasks - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`cas_bitmask` - * :c:data:`list_inact` - * :c:data:`n_int` - - - -.. c:var:: reunion_of_core_inact_act_bitmask - - - File : :file:`bitmask/bitmasks.irp.f` - - .. code:: fortran - - integer(bit_kind), allocatable :: reunion_of_core_inact_act_bitmask (N_int,2) - integer :: n_core_inact_act_orb - - - Reunion of the core, inactive and active bitmasks - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`cas_bitmask` - * :c:data:`n_int` - * :c:data:`reunion_of_core_inact_bitmask` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`core_inact_act_bitmask_4` - * :c:data:`list_core_inact_act` - - -.. c:var:: reunion_of_core_inact_bitmask - - - File : :file:`bitmask/bitmasks.irp.f` - - .. code:: fortran - - integer(bit_kind), allocatable :: reunion_of_core_inact_bitmask (N_int,2) - - - Reunion of the core and inactive and virtual bitmasks - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`list_inact` - * :c:data:`n_int` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`n_core_inact_orb` - * :c:data:`reunion_of_core_inact_act_bitmask` - - -.. c:var:: unpaired_alpha_electrons - - - File : :file:`bitmask/bitmasks.irp.f` - - .. code:: fortran - - integer(bit_kind), allocatable :: unpaired_alpha_electrons (N_int) - - - Bitmask reprenting the unpaired alpha electrons in the HF_bitmask - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`hf_bitmask` - * :c:data:`n_int` - - - -.. c:var:: virt_bitmask - - - File : :file:`bitmask/core_inact_act_virt.irp.f` - - .. code:: fortran - - integer, allocatable :: list_inact (dim_list_inact_orb) - integer, allocatable :: list_virt (dim_list_virt_orb) - integer, allocatable :: list_inact_reverse (mo_num) - integer, allocatable :: list_virt_reverse (mo_num) - integer, allocatable :: list_del_reverse (mo_num) - integer, allocatable :: list_del (mo_num) - integer, allocatable :: list_core (dim_list_core_orb) - integer, allocatable :: list_core_reverse (mo_num) - integer, allocatable :: list_act (dim_list_act_orb) - integer, allocatable :: list_act_reverse (mo_num) - integer(bit_kind), allocatable :: core_bitmask (N_int,2) - integer(bit_kind), allocatable :: inact_bitmask (N_int,2) - integer(bit_kind), allocatable :: act_bitmask (N_int,2) - integer(bit_kind), allocatable :: virt_bitmask (N_int,2) - integer(bit_kind), allocatable :: del_bitmask (N_int,2) - - - inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited - in post CAS methods - n_inact_orb : Number of inactive orbitals - virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons - in post CAS methods - n_virt_orb : Number of virtual orbitals - list_inact : List of the inactive orbitals which are supposed to be doubly excited - in post CAS methods - list_virt : List of vritual orbitals which are supposed to be recieve electrons - in post CAS methods - list_inact_reverse : reverse list of inactive orbitals - list_inact_reverse(i) = 0 ::> not an inactive - list_inact_reverse(i) = k ::> IS the kth inactive - list_virt_reverse : reverse list of virtual orbitals - list_virt_reverse(i) = 0 ::> not an virtual - list_virt_reverse(i) = k ::> IS the kth virtual - list_act(i) = index of the ith active orbital - - list_act_reverse : reverse list of active orbitals - list_act_reverse(i) = 0 ::> not an active - list_act_reverse(i) = k ::> IS the kth active orbital - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`dim_list_core_orb` - * :c:data:`mo_class` - * :c:data:`mo_num` - * :c:data:`n_core_orb` - * :c:data:`n_int` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`core_energy` - * :c:data:`core_energy_erf` - * :c:data:`core_fock_operator` - * :c:data:`core_fock_operator_erf` - * :c:data:`eigenvectors_fock_matrix_mo` - * :c:data:`fock_matrix_mo` - * :c:data:`inact_virt_bitmask` - * :c:data:`list_core_inact_act` - * :c:data:`mo_two_e_integrals_in_map` - * :c:data:`mo_two_e_integrals_vv_from_ao` - * :c:data:`reunion_of_bitmask` - * :c:data:`reunion_of_cas_inact_bitmask` - * :c:data:`reunion_of_core_inact_bitmask` - * :c:data:`virt_bitmask_4` - - -.. c:var:: virt_bitmask_4 - - - File : :file:`bitmask/bitmasks.irp.f` - - .. code:: fortran - - integer(bit_kind), allocatable :: virt_bitmask_4 (N_int,4) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`list_inact` - * :c:data:`n_int` - - - - -Subroutines / functions ------------------------ - -.. c:function:: bitstring_to_hexa: - - - File : :file:`bitmask/bitmasks_routines.irp.f` - - .. code:: fortran - - subroutine bitstring_to_hexa( output, string, Nint ) - - - Transform a bit string to a string in hexadecimal format for printing - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`debug_det` - * :c:func:`debug_spindet` - - -.. c:function:: bitstring_to_list: - - - File : :file:`bitmask/bitmasks_routines.irp.f` - - .. code:: fortran - - subroutine bitstring_to_list( string, list, n_elements, Nint) - - - Gives the inidices(+1) of the bits set to 1 in the bit string - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`add_integrals_to_map` - * :c:func:`add_integrals_to_map_erf` - * :c:func:`add_integrals_to_map_no_exit_34` - * :c:func:`add_integrals_to_map_three_indices` - * :c:func:`create_microlist` - * :c:func:`example_bitmask` - * :c:func:`getmobiles` - * :c:data:`list_core_inact_act` - * :c:data:`ref_bitmask_energy` - - -.. c:function:: bitstring_to_str: - - - File : :file:`bitmask/bitmasks_routines.irp.f` - - .. code:: fortran - - subroutine bitstring_to_str( output, string, Nint ) - - - Transform a bit string to a string for printing - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`add_integrals_to_map` - * :c:func:`add_integrals_to_map_erf` - * :c:func:`add_integrals_to_map_three_indices` - * :c:func:`example_bitmask` - * :c:func:`print_det` - * :c:func:`print_spindet` - - -.. c:function:: broadcast_chunks_bit_kind: - - - File : :file:`bitmask/mpi.irp.f` - - .. code:: fortran - - subroutine broadcast_chunks_bit_kind(A, LDA) - - - Broadcast with chunks of ~2GB - - -.. c:function:: clear_bit_to_integer: - - - File : :file:`bitmask/bitmasks_routines.irp.f` - - .. code:: fortran - - subroutine clear_bit_to_integer(i_physical,key,Nint) - - - set to 0 the bit number i_physical in the bitstring key - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`example_bitmask` - * :c:data:`ref_closed_shell_bitmask` - - -.. c:function:: debug_det: - - - File : :file:`bitmask/bitmasks_routines.irp.f` - - .. code:: fortran - - subroutine debug_det(string,Nint) - - - Subroutine to print the content of a determinant in '+-' notation and - hexadecimal representation. - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`build_fock_tmp` - * :c:func:`example_determinants` - * :c:func:`get_excitation_degree_vector_mono_or_exchange_verbose` - * :c:func:`number_of_holes_verbose` - * :c:func:`number_of_particles_verbose` - * :c:func:`routine_example_psi_det` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`bitstring_to_hexa` - * :c:func:`print_det` - - -.. c:function:: debug_spindet: - - - File : :file:`bitmask/bitmasks_routines.irp.f` - - .. code:: fortran - - subroutine debug_spindet(string,Nint) - - - Subroutine to print the content of a determinant in '+-' notation and - hexadecimal representation. - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`bitstring_to_hexa` - * :c:func:`print_spindet` - - -.. c:function:: example_bitmask: - - - File : :file:`bitmask/example.irp.f` - - .. code:: fortran - - subroutine example_bitmask - - - subroutine that illustrates the main features available in bitmask - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_core_orb` - * :c:data:`list_inact` - * :c:data:`n_int` - * :c:data:`mo_num` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`bitstring_to_list` - * :c:func:`bitstring_to_str` - * :c:func:`clear_bit_to_integer` - * :c:func:`set_bit_to_integer` - - -.. c:function:: initialize_bitmask_to_restart_ones: - - - File : :file:`bitmask/modify_bitmasks.irp.f` - - .. code:: fortran - - subroutine initialize_bitmask_to_restart_ones - - - Initialization of the generators_bitmask to the restart bitmask - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`generators_bitmask_restart` - * :c:data:`n_generators_bitmask` - * :c:data:`generators_bitmask` - * :c:data:`n_int` - - -.. c:function:: is_a_1h: - - - File : :file:`bitmask/bitmask_cas_routines.irp.f` - - .. code:: fortran - - logical function is_a_1h(key_in) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_int` - - -.. c:function:: is_a_1h1p: - - - File : :file:`bitmask/bitmask_cas_routines.irp.f` - - .. code:: fortran - - logical function is_a_1h1p(key_in) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_int` - - -.. c:function:: is_a_1h2p: - - - File : :file:`bitmask/bitmask_cas_routines.irp.f` - - .. code:: fortran - - logical function is_a_1h2p(key_in) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_int` - - -.. c:function:: is_a_1p: - - - File : :file:`bitmask/bitmask_cas_routines.irp.f` - - .. code:: fortran - - logical function is_a_1p(key_in) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_int` - - -.. c:function:: is_a_2h: - - - File : :file:`bitmask/bitmask_cas_routines.irp.f` - - .. code:: fortran - - logical function is_a_2h(key_in) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_int` - - -.. c:function:: is_a_2h1p: - - - File : :file:`bitmask/bitmask_cas_routines.irp.f` - - .. code:: fortran - - logical function is_a_2h1p(key_in) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_int` - - -.. c:function:: is_a_2p: - - - File : :file:`bitmask/bitmask_cas_routines.irp.f` - - .. code:: fortran - - logical function is_a_2p(key_in) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_int` - - -.. c:function:: is_a_two_holes_two_particles: - - - File : :file:`bitmask/bitmask_cas_routines.irp.f` - - .. code:: fortran - - logical function is_a_two_holes_two_particles(key_in) - - - logical function that returns True if the determinant 'key_in' - belongs to the 2h-2p excitation class of the DDCI space - this is calculated using the CAS_bitmask that defines the active - orbital space, the inact_bitmasl that defines the inactive oribital space - and the virt_bitmask that defines the virtual orbital space - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`cas_bitmask` - * :c:data:`reunion_of_core_inact_bitmask` - * :c:data:`list_inact` - * :c:data:`n_int` - - -.. c:function:: is_i_in_virtual: - - - File : :file:`bitmask/bitmask_cas_routines.irp.f` - - .. code:: fortran - - logical function is_i_in_virtual(i) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`list_inact` - * :c:data:`n_int` - - -.. c:function:: is_the_hole_in_det: - - - File : :file:`bitmask/find_hole.irp.f` - - .. code:: fortran - - logical function is_the_hole_in_det(key_in,ispin,i_hole) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_int` - - -.. c:function:: is_the_particl_in_det: - - - File : :file:`bitmask/find_hole.irp.f` - - .. code:: fortran - - logical function is_the_particl_in_det(key_in,ispin,i_particl) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_int` - - -.. c:function:: list_to_bitstring: - - - File : :file:`bitmask/bitmasks_routines.irp.f` - - .. code:: fortran - - subroutine list_to_bitstring( string, list, n_elements, Nint) - - - Returns the physical string "string(N_int,2)" from the array of - occupations "list(N_int*bit_kind_size,2) - - Called by: - - .. hlist:: - :columns: 3 - - * :c:data:`hf_bitmask` - * :c:data:`list_inact` - - -.. c:function:: modify_bitmasks_for_hole: - - - File : :file:`bitmask/modify_bitmasks.irp.f` - - .. code:: fortran - - subroutine modify_bitmasks_for_hole(i_hole) - - - modify the generators_bitmask in order that one can only excite - the electrons occupying i_hole - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_generators_bitmask` - * :c:data:`generators_bitmask` - * :c:data:`n_int` - * :c:data:`index_holes_bitmask` - - -.. c:function:: modify_bitmasks_for_hole_in_out: - - - File : :file:`bitmask/modify_bitmasks.irp.f` - - .. code:: fortran - - subroutine modify_bitmasks_for_hole_in_out(i_hole) - - - modify the generators_bitmask in order that one can only excite - the electrons occupying i_hole - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_generators_bitmask` - * :c:data:`generators_bitmask` - * :c:data:`index_holes_bitmask` - - -.. c:function:: modify_bitmasks_for_particl: - - - File : :file:`bitmask/modify_bitmasks.irp.f` - - .. code:: fortran - - subroutine modify_bitmasks_for_particl(i_part) - - - modify the generators_bitmask in order that one can only excite - the electrons to the orbital i_part - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`index_particl_bitmask` - * :c:data:`n_generators_bitmask` - * :c:data:`generators_bitmask` - * :c:data:`n_int` - - -.. c:function:: number_of_holes: - - - File : :file:`bitmask/bitmask_cas_routines.irp.f` - - .. code:: fortran - - integer function number_of_holes(key_in) - - - Function that returns the number of holes in the inact space - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`cas_bitmask` - * :c:data:`reunion_of_core_inact_bitmask` - * :c:data:`n_int` - - -.. c:function:: number_of_holes_verbose: - - - File : :file:`bitmask/bitmask_cas_routines.irp.f` - - .. code:: fortran - - integer function number_of_holes_verbose(key_in) - - - function that returns the number of holes in the inact space - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`cas_bitmask` - * :c:data:`reunion_of_core_inact_bitmask` - * :c:data:`n_int` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`debug_det` - - -.. c:function:: number_of_particles: - - - File : :file:`bitmask/bitmask_cas_routines.irp.f` - - .. code:: fortran - - integer function number_of_particles(key_in) - - - function that returns the number of particles in the virtual space - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`cas_bitmask` - * :c:data:`list_inact` - * :c:data:`n_int` - - -.. c:function:: number_of_particles_verbose: - - - File : :file:`bitmask/bitmask_cas_routines.irp.f` - - .. code:: fortran - - integer function number_of_particles_verbose(key_in) - - - function that returns the number of particles in the inact space - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`cas_bitmask` - * :c:data:`list_inact` - * :c:data:`n_int` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`debug_det` - - -.. c:function:: print_det: - - - File : :file:`bitmask/bitmasks_routines.irp.f` - - .. code:: fortran - - subroutine print_det(string,Nint) - - - Subroutine to print the content of a determinant using the '+-' notation - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`debug_det` - * :c:func:`example_determinants` - * :c:func:`print_generators_bitmasks_holes` - * :c:func:`print_generators_bitmasks_holes_for_one_generator` - * :c:func:`print_generators_bitmasks_particles` - * :c:func:`print_generators_bitmasks_particles_for_one_generator` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`bitstring_to_str` - - -.. c:function:: print_generators_bitmasks_holes: - - - File : :file:`bitmask/modify_bitmasks.irp.f` - - .. code:: fortran - - subroutine print_generators_bitmasks_holes - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`generators_bitmask` - * :c:data:`n_int` - * :c:data:`index_holes_bitmask` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`print_det` - - -.. c:function:: print_generators_bitmasks_holes_for_one_generator: - - - File : :file:`bitmask/modify_bitmasks.irp.f` - - .. code:: fortran - - subroutine print_generators_bitmasks_holes_for_one_generator(i_gen) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`generators_bitmask` - * :c:data:`n_int` - * :c:data:`index_holes_bitmask` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`print_det` - - -.. c:function:: print_generators_bitmasks_particles: - - - File : :file:`bitmask/modify_bitmasks.irp.f` - - .. code:: fortran - - subroutine print_generators_bitmasks_particles - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`index_particl_bitmask` - * :c:data:`generators_bitmask` - * :c:data:`n_int` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`print_det` - - -.. c:function:: print_generators_bitmasks_particles_for_one_generator: - - - File : :file:`bitmask/modify_bitmasks.irp.f` - - .. code:: fortran - - subroutine print_generators_bitmasks_particles_for_one_generator(i_gen) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`index_particl_bitmask` - * :c:data:`generators_bitmask` - * :c:data:`n_int` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`print_det` - - -.. c:function:: print_spindet: - - - File : :file:`bitmask/bitmasks_routines.irp.f` - - .. code:: fortran - - subroutine print_spindet(string,Nint) - - - Subroutine to print the content of a determinant using the '+-' notation - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`debug_spindet` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`bitstring_to_str` - - -.. c:function:: set_bit_to_integer: - - - File : :file:`bitmask/bitmasks_routines.irp.f` - - .. code:: fortran - - subroutine set_bit_to_integer(i_physical,key,Nint) - - - set to 1 the bit number i_physical in the bitstring key - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`example_bitmask` - - -.. c:function:: set_bitmask_hole_as_input: - - - File : :file:`bitmask/modify_bitmasks.irp.f` - - .. code:: fortran - - subroutine set_bitmask_hole_as_input(input_bimask) - - - set the generators_bitmask for the holes - as the input_bimask - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_generators_bitmask` - * :c:data:`generators_bitmask` - * :c:data:`n_int` - * :c:data:`index_holes_bitmask` - - Touches: - - .. hlist:: - :columns: 3 - - * :c:data:`generators_bitmask` - - -.. c:function:: set_bitmask_particl_as_input: - - - File : :file:`bitmask/modify_bitmasks.irp.f` - - .. code:: fortran - - subroutine set_bitmask_particl_as_input(input_bimask) - - - set the generators_bitmask for the particles - as the input_bimask - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`index_particl_bitmask` - * :c:data:`n_generators_bitmask` - * :c:data:`generators_bitmask` - * :c:data:`n_int` - - Touches: - - .. hlist:: - :columns: 3 - - * :c:data:`generators_bitmask` - diff --git a/docs/source/modules/cipsi.rst b/docs/source/modules/cipsi.rst deleted file mode 100644 index 3e0d1aef..00000000 --- a/docs/source/modules/cipsi.rst +++ /dev/null @@ -1,2259 +0,0 @@ -.. _module_cipsi: - -.. program:: cipsi - -.. default-role:: option - -===== -cipsi -===== - -|CIPSI| algorithm. - -The :c:func:`run_stochastic_cipsi` and :c:func:`run_cipsi` subroutines start with a single -determinant, or with the wave function in the |EZFIO| database if -:option:`determinants read_wf` is |true|. - -The :c:func:`run_cipsi` subroutine iteratively: - -* Selects the most important determinants from the external space and adds them to the - internal space -* If :option:`determinants s2_eig` is |true|, it adds all the necessary - determinants to allow the eigenstates of |H| to be eigenstates of |S^2| -* Diagonalizes |H| in the enlarged internal space -* Computes the |PT2| contribution to the energy stochastically :cite:`Garniron_2017.2` - or deterministically, depending on :option:`perturbation do_pt2` -* Extrapolates the variational energy by fitting - :math:`E=E_\text{FCI} - \alpha\, E_\text{PT2}` - -The difference between :c:func:`run_stochastic_cipsi` and :c:func:`run_cipsi` is that -:c:func:`run_stochastic_cipsi` selects the determinants on the fly with the computation -of the stochastic |PT2| :cite:`Garniron_2017.2`. Hence, it is a semi-stochastic selection. It - -* Selects the most important determinants from the external space and adds them to the - internal space, on the fly with the computation of the PT2 with the stochastic algorithm - presented in :cite:`Garniron_2017.2`. -* If :option:`determinants s2_eig` is |true|, it adds all the necessary - determinants to allow the eigenstates of |H| to be eigenstates of |S^2| -* Extrapolates the variational energy by fitting - :math:`E=E_\text{FCI} - \alpha\, E_\text{PT2}` -* Diagonalizes |H| in the enlarged internal space - - -The number of selected determinants at each iteration will be such that the -size of the wave function will double at every iteration. If :option:`determinants -s2_eig` is |true|, then the number of selected determinants will be 1.5x the -current number, and then all the additional determinants will be added. - -By default, the program will stop when more than one million determinants have -been selected, or when the |PT2| energy is below :math:`10^{-4}`. - -The variational and |PT2| energies of the iterations are stored in the -|EZFIO| database, in the :ref:`iterations` module. - - - -Computation of the |PT2| energy -------------------------------- - -At each iteration, the |PT2| energy is computed considering the Epstein-Nesbet -zeroth-order Hamiltonian: - -.. math:: - - E_{\text{PT2}} = \sum_{ \alpha } - \frac{|\langle \Psi_S | \hat{H} | \alpha \rangle|^2} - {E - \langle \alpha | \hat{H} | \alpha \rangle} - -where the |kalpha| determinants are generated by applying all the single and -double excitation operators to all the determinants of the wave function -:math:`\Psi_G`. - -When the hybrid-deterministic/stochastic algorithm is chosen -(default), :math:`Psi_G = \Psi_S = \Psi`, the full wavefunction expanded in the -internal space. -When the deterministic algorithm is chosen (:option:`perturbation do_pt2` -is set to |false|), :math:`Psi_G` is a truncation of |Psi| using -:option:`determinants threshold_generators`, and :math:`Psi_S` is a truncation -of |Psi| using :option:`determinants threshold_selectors`, and re-weighted -by :math:`1/\langle \Psi_s | \Psi_s \rangle`. - -At every iteration, while computing the |PT2|, the variance of the wave -function is also computed: - -.. math:: - - \sigma^2 & = \langle \Psi | \hat{H}^2 | \Psi \rangle - - \langle \Psi | \hat{H} | \Psi \rangle^2 \\ - & = \sum_{i \in \text{FCI}} - \langle \Psi | \hat{H} | i \rangle - \langle i | \hat{H} | \Psi \rangle - - \langle \Psi | \hat{H} | \Psi \rangle^2 \\ - & = \sum_{ \alpha } - \langle |\Psi | \hat{H} | \alpha \rangle|^2. - -The expression of the variance is the same as the expression of the |PT2|, with -a denominator of 1. It measures how far the wave function is from the |FCI| -solution. Note that the absence of denominator in the Heat-Bath selected |CI| -method is selection method by minimization of the variance, whereas |CIPSI| is -a selection method by minimization of the energy. - - -If :option:`perturbation do_pt2` is set to |false|, then the stochastic -|PT2| is not computed, and an approximate value is obtained from the |CIPSI| -selection. The calculation is faster, but the extrapolated |FCI| value is -less accurate. This way of running the code should be used when the only -goal is to generate a wave function, as for using |CIPSI| wave functions as -trial wave functions of |QMC| calculations for example. - - -The :command:`PT2` program reads the wave function of the |EZFIO| database -and computes the energy and the |PT2| contribution. - - -State-averaging ---------------- - -Extrapolated |FCI| energy -------------------------- - -An estimate of the |FCI| energy is computed by extrapolating - -.. math:: - - E=E_\text{FCI} - \alpha\, E_\text{PT2} - -This extrapolation is done for all the requested states, and excitation -energies are printed as energy differences between the extrapolated -energies of the excited states and the extrapolated energy of the ground -state. - -The extrapolations are given considering the 2 last points, the 3 last points, ..., -the 7 last points. The extrapolated value should be chosen such that the extrpolated -value is stable with the number of points. - - - - -Providers ---------- - -.. c:var:: initialize_pt2_e0_denominator - - - File : :file:`cipsi/energy.irp.f` - - .. code:: fortran - - logical :: initialize_pt2_e0_denominator - - - If true, initialize pt2_E0_denominator - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`pt2_e0_denominator` - - -.. c:var:: nthreads_pt2 - - - File : :file:`cipsi/environment.irp.f` - - .. code:: fortran - - integer :: nthreads_pt2 - - - Number of threads for Davidson - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mpi_master` - * :c:data:`nproc` - - - -.. c:function:: pt2_collector: - - - File : :file:`cipsi/pt2_stoch_routines.irp.f` - - .. code:: fortran - - subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2, error, & - variance, norm, b, N_) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`pt2_j` - * :c:data:`pt2_stoch_istate` - * :c:data:`n_states` - * :c:data:`pt2_f` - * :c:data:`pt2_w` - * :c:data:`n_det_generators` - * :c:data:`pt2_n_teeth` - * :c:data:`pt2_u` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`zmq_pt2` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`add_to_selection_buffer` - * :c:func:`check_mem` - * :c:func:`create_selection_buffer` - * :c:func:`delete_selection_buffer` - * :c:func:`end_zmq_to_qp_run_socket` - * :c:func:`pull_pt2_results` - * :c:func:`sleep` - * :c:func:`sort_selection_buffer` - * :c:func:`wall_time` - - -.. c:var:: pt2_cw - - - File : :file:`cipsi/pt2_stoch_routines.irp.f` - - .. code:: fortran - - double precision, allocatable :: pt2_w (N_det_generators) - double precision, allocatable :: pt2_cw (0:N_det_generators) - double precision :: pt2_w_t - double precision :: pt2_u_0 - integer, allocatable :: pt2_n_0 (pt2_N_teeth+1) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_det_generators` - * :c:data:`psi_det_sorted_gen` - * :c:data:`pt2_n_teeth` - * :c:data:`pt2_stoch_istate` - * :c:data:`qp_max_mem` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`pt2_j` - - -.. c:var:: pt2_e0_denominator - - - File : :file:`cipsi/energy.irp.f` - - .. code:: fortran - - double precision, allocatable :: pt2_e0_denominator (N_states) - - - E0 in the denominator of the PT2 - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`barycentric_electronic_energy` - * :c:data:`h0_type` - * :c:data:`initialize_pt2_e0_denominator` - * :c:data:`mpi_master` - * :c:data:`n_states` - * :c:data:`nuclear_repulsion` - * :c:data:`psi_energy` - - - -.. c:var:: pt2_f - - - File : :file:`cipsi/pt2_stoch_routines.irp.f` - - .. code:: fortran - - integer, allocatable :: pt2_f (N_det_generators) - integer :: pt2_n_tasks_max - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`elec_num` - * :c:data:`n_core_orb` - * :c:data:`n_det_generators` - * :c:data:`n_det_selectors` - * :c:data:`n_states` - * :c:data:`psi_det_sorted_gen` - - - -.. c:var:: pt2_j - - - File : :file:`cipsi/pt2_stoch_routines.irp.f` - - .. code:: fortran - - integer, allocatable :: pt2_j (N_det_generators) - integer, allocatable :: pt2_r (N_det_generators) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_det_generators` - * :c:data:`pt2_n_tasks` - * :c:data:`pt2_n_teeth` - * :c:data:`pt2_u` - * :c:data:`pt2_w` - * :c:data:`qp_max_mem` - - - -.. c:var:: pt2_mindetinfirstteeth - - - File : :file:`cipsi/pt2_stoch_routines.irp.f` - - .. code:: fortran - - integer :: pt2_n_teeth - integer :: pt2_mindetinfirstteeth - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mpi_master` - * :c:data:`n_det_generators` - * :c:data:`psi_det_sorted_gen` - * :c:data:`pt2_stoch_istate` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`pt2_j` - * :c:data:`pt2_w` - - -.. c:var:: pt2_n_0 - - - File : :file:`cipsi/pt2_stoch_routines.irp.f` - - .. code:: fortran - - double precision, allocatable :: pt2_w (N_det_generators) - double precision, allocatable :: pt2_cw (0:N_det_generators) - double precision :: pt2_w_t - double precision :: pt2_u_0 - integer, allocatable :: pt2_n_0 (pt2_N_teeth+1) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_det_generators` - * :c:data:`psi_det_sorted_gen` - * :c:data:`pt2_n_teeth` - * :c:data:`pt2_stoch_istate` - * :c:data:`qp_max_mem` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`pt2_j` - - -.. c:var:: pt2_n_tasks - - - File : :file:`cipsi/pt2_stoch_routines.irp.f` - - .. code:: fortran - - integer :: pt2_n_tasks - - - Number of parallel tasks for the Monte Carlo - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_det_generators` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`pt2_j` - - -.. c:var:: pt2_n_tasks_max - - - File : :file:`cipsi/pt2_stoch_routines.irp.f` - - .. code:: fortran - - integer, allocatable :: pt2_f (N_det_generators) - integer :: pt2_n_tasks_max - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`elec_num` - * :c:data:`n_core_orb` - * :c:data:`n_det_generators` - * :c:data:`n_det_selectors` - * :c:data:`n_states` - * :c:data:`psi_det_sorted_gen` - - - -.. c:var:: pt2_n_teeth - - - File : :file:`cipsi/pt2_stoch_routines.irp.f` - - .. code:: fortran - - integer :: pt2_n_teeth - integer :: pt2_mindetinfirstteeth - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mpi_master` - * :c:data:`n_det_generators` - * :c:data:`psi_det_sorted_gen` - * :c:data:`pt2_stoch_istate` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`pt2_j` - * :c:data:`pt2_w` - - -.. c:var:: pt2_r - - - File : :file:`cipsi/pt2_stoch_routines.irp.f` - - .. code:: fortran - - integer, allocatable :: pt2_j (N_det_generators) - integer, allocatable :: pt2_r (N_det_generators) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_det_generators` - * :c:data:`pt2_n_tasks` - * :c:data:`pt2_n_teeth` - * :c:data:`pt2_u` - * :c:data:`pt2_w` - * :c:data:`qp_max_mem` - - - -.. c:var:: pt2_stoch_istate - - - File : :file:`cipsi/pt2_stoch_routines.irp.f` - - .. code:: fortran - - integer :: pt2_stoch_istate - - - State for stochatsic PT2 - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`pt2_n_teeth` - * :c:data:`pt2_w` - - -.. c:var:: pt2_u - - - File : :file:`cipsi/pt2_stoch_routines.irp.f` - - .. code:: fortran - - double precision, allocatable :: pt2_u (N_det_generators) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_det_generators` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`pt2_j` - - -.. c:var:: pt2_u_0 - - - File : :file:`cipsi/pt2_stoch_routines.irp.f` - - .. code:: fortran - - double precision, allocatable :: pt2_w (N_det_generators) - double precision, allocatable :: pt2_cw (0:N_det_generators) - double precision :: pt2_w_t - double precision :: pt2_u_0 - integer, allocatable :: pt2_n_0 (pt2_N_teeth+1) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_det_generators` - * :c:data:`psi_det_sorted_gen` - * :c:data:`pt2_n_teeth` - * :c:data:`pt2_stoch_istate` - * :c:data:`qp_max_mem` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`pt2_j` - - -.. c:var:: pt2_w - - - File : :file:`cipsi/pt2_stoch_routines.irp.f` - - .. code:: fortran - - double precision, allocatable :: pt2_w (N_det_generators) - double precision, allocatable :: pt2_cw (0:N_det_generators) - double precision :: pt2_w_t - double precision :: pt2_u_0 - integer, allocatable :: pt2_n_0 (pt2_N_teeth+1) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_det_generators` - * :c:data:`psi_det_sorted_gen` - * :c:data:`pt2_n_teeth` - * :c:data:`pt2_stoch_istate` - * :c:data:`qp_max_mem` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`pt2_j` - - -.. c:var:: pt2_w_t - - - File : :file:`cipsi/pt2_stoch_routines.irp.f` - - .. code:: fortran - - double precision, allocatable :: pt2_w (N_det_generators) - double precision, allocatable :: pt2_cw (0:N_det_generators) - double precision :: pt2_w_t - double precision :: pt2_u_0 - integer, allocatable :: pt2_n_0 (pt2_N_teeth+1) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_det_generators` - * :c:data:`psi_det_sorted_gen` - * :c:data:`pt2_n_teeth` - * :c:data:`pt2_stoch_istate` - * :c:data:`qp_max_mem` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`pt2_j` - - -.. c:var:: selection_weight - - - File : :file:`cipsi/selection.irp.f` - - .. code:: fortran - - double precision, allocatable :: selection_weight (N_states) - - - Weights used in the selection criterion - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`c0_weight` - * :c:data:`n_states` - - - - -Subroutines / functions ------------------------ - -.. c:function:: add_to_selection_buffer: - - - File : :file:`cipsi/selection_buffer.irp.f` - - .. code:: fortran - - subroutine add_to_selection_buffer(b, det, val) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_int` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`fill_buffer_double` - * :c:func:`pt2_collector` - * :c:func:`selection_collector` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`sort_selection_buffer` - - -.. c:function:: bitstring_to_list_in_selection: - - - File : :file:`cipsi/selection.irp.f` - - .. code:: fortran - - subroutine bitstring_to_list_in_selection( string, list, n_elements, Nint) - - - Gives the inidices(+1) of the bits set to 1 in the bit string - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`splash_pq` - * :c:func:`spot_isinwf` - - -.. c:function:: create_selection_buffer: - - - File : :file:`cipsi/selection_buffer.irp.f` - - .. code:: fortran - - subroutine create_selection_buffer(N, siz_, res) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_int` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`pt2_collector` - * :c:func:`run_pt2_slave` - * :c:func:`run_selection_slave` - * :c:func:`selection_collector` - * :c:func:`zmq_pt2` - * :c:func:`zmq_selection` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`check_mem` - - -.. c:function:: delete_selection_buffer: - - - File : :file:`cipsi/selection_buffer.irp.f` - - .. code:: fortran - - subroutine delete_selection_buffer(b) - - - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`pt2_collector` - * :c:func:`run_pt2_slave` - * :c:func:`run_selection_slave` - * :c:func:`selection_collector` - * :c:func:`zmq_pt2` - * :c:func:`zmq_selection` - - -.. c:function:: fill_buffer_double: - - - File : :file:`cipsi/selection.irp.f` - - .. code:: fortran - - subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, variance, norm, mat, buf) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_occ_pattern_hii` - * :c:data:`det_to_occ_pattern` - * :c:data:`selection_weight` - * :c:data:`mo_num` - * :c:data:`n_states` - * :c:data:`n_int` - * :c:data:`psi_det_hii` - * :c:data:`do_only_1h1p` - * :c:data:`h0_type` - * :c:data:`psi_det_generators` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`select_singles_and_doubles` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`add_to_selection_buffer` - * :c:func:`apply_holes` - * :c:func:`apply_particles` - - -.. c:function:: get_d0: - - - File : :file:`cipsi/selection.irp.f` - - .. code:: fortran - - subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_states` - * :c:data:`n_int` - * :c:data:`mo_integrals_map` - * :c:data:`mo_num` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`splash_pq` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`apply_particles` - * :c:func:`get_mo_two_e_integrals` - * :c:func:`i_h_j` - - -.. c:function:: get_d1: - - - File : :file:`cipsi/selection.irp.f` - - .. code:: fortran - - subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_states` - * :c:data:`n_int` - * :c:data:`mo_integrals_map` - * :c:data:`mo_num` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`splash_pq` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`apply_particles` - * :c:func:`get_mo_two_e_integrals` - * :c:func:`i_h_j` - - -.. c:function:: get_d2: - - - File : :file:`cipsi/selection.irp.f` - - .. code:: fortran - - subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_states` - * :c:data:`n_int` - * :c:data:`mo_num` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`splash_pq` - - -.. c:function:: get_mask_phase: - - - File : :file:`cipsi/selection.irp.f` - - .. code:: fortran - - subroutine get_mask_phase(det1, pm, Nint) - - - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`splash_pq` - - -.. c:function:: get_phase_bi: - - - File : :file:`cipsi/selection.irp.f` - - .. code:: fortran - - double precision function get_phase_bi(phasemask, s1, s2, h1, p1, h2, p2, Nint) - - - - -.. c:function:: make_selection_buffer_s2: - - - File : :file:`cipsi/selection_buffer.irp.f` - - .. code:: fortran - - subroutine make_selection_buffer_s2(b) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`elec_alpha_num` - * :c:data:`n_int` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`zmq_pt2` - * :c:func:`zmq_selection` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`check_mem` - * :c:func:`dsort` - * :c:func:`i8sort` - * :c:func:`occ_pattern_to_dets` - * :c:func:`occ_pattern_to_dets_size` - - -.. c:function:: merge_selection_buffers: - - - File : :file:`cipsi/selection_buffer.irp.f` - - .. code:: fortran - - subroutine merge_selection_buffers(b1, b2) - - - Merges the selection buffers b1 and b2 into b2 - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_int` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`run_pt2_slave` - * :c:func:`run_selection_slave` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`check_mem` - - -.. c:function:: past_d1: - - - File : :file:`cipsi/selection.irp.f` - - .. code:: fortran - - subroutine past_d1(bannedOrb, p) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_num` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`splash_pq` - - -.. c:function:: past_d2: - - - File : :file:`cipsi/selection.irp.f` - - .. code:: fortran - - subroutine past_d2(banned, p, sp) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_num` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`splash_pq` - - -.. c:function:: provide_everything: - - - File : :file:`cipsi/slave_cipsi.irp.f` - - .. code:: fortran - - subroutine provide_everything - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`generators_bitmask` - * :c:data:`pt2_stoch_istate` - * :c:data:`psi_selectors` - * :c:data:`psi_det` - * :c:data:`zmq_state` - * :c:data:`psi_coef` - * :c:data:`mpi_master` - * :c:data:`n_det` - * :c:data:`zmq_context` - * :c:data:`n_det_selectors` - * :c:data:`state_average_weight` - * :c:data:`mo_num` - * :c:data:`mo_two_e_integrals_in_map` - * :c:data:`pt2_e0_denominator` - * :c:data:`ci_energy` - * :c:data:`n_states_diag` - * :c:data:`threshold_generators` - * :c:data:`psi_det_sorted_bit` - * :c:data:`n_states` - * :c:data:`h_apply_buffer_allocated` - * :c:data:`n_det_generators` - * :c:data:`psi_det_generators` - * :c:data:`n_int` - * :c:data:`psi_det_generators` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`run_slave_cipsi` - - -.. c:function:: pt2_find_sample: - - - File : :file:`cipsi/pt2_stoch_routines.irp.f` - - .. code:: fortran - - integer function pt2_find_sample(v, w) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_det_generators` - - -.. c:function:: pt2_find_sample_lr: - - - File : :file:`cipsi/pt2_stoch_routines.irp.f` - - .. code:: fortran - - integer function pt2_find_sample_lr(v, w, l_in, r_in) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_det_generators` - - -.. c:function:: pt2_slave_inproc: - - - File : :file:`cipsi/pt2_stoch_routines.irp.f` - - .. code:: fortran - - subroutine pt2_slave_inproc(i) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`pt2_e0_denominator` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`zmq_pt2` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`run_pt2_slave` - - -.. c:function:: pull_pt2_results: - - - File : :file:`cipsi/run_pt2_slave.irp.f` - - .. code:: fortran - - subroutine pull_pt2_results(zmq_socket_pull, index, pt2, variance, norm, task_id, n_tasks, b) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_states` - * :c:data:`n_int` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`pt2_collector` - - -.. c:function:: pull_selection_results: - - - File : :file:`cipsi/run_selection_slave.irp.f` - - .. code:: fortran - - subroutine pull_selection_results(zmq_socket_pull, pt2, variance, norm, val, det, N, task_id, ntask) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_states` - * :c:data:`n_int` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`selection_collector` - - -.. c:function:: push_pt2_results: - - - File : :file:`cipsi/run_pt2_slave.irp.f` - - .. code:: fortran - - subroutine push_pt2_results(zmq_socket_push, index, pt2, variance, norm, b, task_id, n_tasks) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_states` - * :c:data:`n_int` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`run_pt2_slave` - - -.. c:function:: push_selection_results: - - - File : :file:`cipsi/run_selection_slave.irp.f` - - .. code:: fortran - - subroutine push_selection_results(zmq_socket_push, pt2, variance, norm, b, task_id, ntask) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_states` - * :c:data:`n_int` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`run_selection_slave` - - -.. c:function:: remove_duplicates_in_selection_buffer: - - - File : :file:`cipsi/selection_buffer.irp.f` - - .. code:: fortran - - subroutine remove_duplicates_in_selection_buffer(b) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_int` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`zmq_pt2` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`check_mem` - * :c:func:`i8sort` - - -.. c:function:: run_cipsi: - - - File : :file:`cipsi/cipsi.irp.f` - - .. code:: fortran - - subroutine run_cipsi - - - Selected Full Configuration Interaction with deterministic selection and - stochastic PT2. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`correlation_energy_ratio_max` - * :c:data:`n_iter` - * :c:data:`psi_energy_with_nucl_rep` - * :c:data:`psi_occ_pattern` - * :c:data:`n_det_max` - * :c:data:`n_states` - * :c:data:`h_apply_buffer_allocated` - * :c:data:`n_det` - * :c:data:`s2_eig` - * :c:data:`do_pt2` - * :c:data:`psi_energy` - * :c:data:`pt2_relative_error` - * :c:data:`ref_bitmask_energy` - * :c:data:`psi_det` - * :c:data:`n_states_diag` - * :c:data:`psi_coef` - * :c:data:`psi_det_sorted` - * :c:data:`pt2_max` - * :c:data:`threshold_generators` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`fci` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`check_mem` - * :c:func:`diagonalize_ci` - * :c:func:`ezfio_get_hartree_fock_energy` - * :c:func:`ezfio_has_hartree_fock_energy` - * :c:func:`make_s2_eigenfunction` - * :c:func:`print_extrapolated_energy` - * :c:func:`print_summary` - * :c:func:`save_energy` - * :c:func:`save_iterations` - * :c:func:`save_wavefunction` - * :c:func:`write_double` - * :c:func:`zmq_pt2` - * :c:func:`zmq_selection` - - 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_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:data:`pt2_stoch_istate` - * :c:data:`state_average_weight` - * :c:data:`threshold_generators` - - -.. c:function:: run_pt2_slave: - - - File : :file:`cipsi/run_pt2_slave.irp.f` - - .. code:: fortran - - subroutine run_pt2_slave(thread,iproc,energy) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_states_diag` - * :c:data:`n_states` - * :c:data:`pt2_f` - * :c:data:`nproc` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`pt2_slave_inproc` - * :c:func:`run_slave_main` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`check_mem` - * :c:func:`create_selection_buffer` - * :c:func:`delete_selection_buffer` - * :c:func:`end_zmq_push_socket` - * :c:func:`end_zmq_to_qp_run_socket` - * :c:func:`merge_selection_buffers` - * :c:func:`push_pt2_results` - * :c:func:`select_connected` - * :c:func:`sleep` - * :c:func:`sort_selection_buffer` - * :c:func:`wall_time` - - -.. c:function:: run_selection_slave: - - - File : :file:`cipsi/run_selection_slave.irp.f` - - .. code:: fortran - - subroutine run_selection_slave(thread,iproc,energy) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_det_beta_unique` - * :c:data:`psi_bilinear_matrix_values` - * :c:data:`psi_bilinear_matrix_transp_values` - * :c:data:`psi_bilinear_matrix_transp_rows_loc` - * :c:data:`n_states` - * :c:data:`pt2_f` - * :c:data:`psi_bilinear_matrix_values` - * :c:data:`psi_bilinear_matrix_transp_values` - * :c:data:`n_int` - * :c:data:`psi_det_alpha_unique` - * :c:data:`psi_det_sorted` - * :c:data:`psi_det_sorted` - * :c:data:`psi_bilinear_matrix_columns_loc` - * :c:data:`psi_selectors_coef_transp` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`run_slave_main` - * :c:func:`selection_slave_inproc` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`create_selection_buffer` - * :c:func:`delete_selection_buffer` - * :c:func:`end_zmq_push_socket` - * :c:func:`end_zmq_to_qp_run_socket` - * :c:func:`merge_selection_buffers` - * :c:func:`push_selection_results` - * :c:func:`select_connected` - * :c:func:`sleep` - * :c:func:`sort_selection_buffer` - - -.. c:function:: run_slave_cipsi: - - - File : :file:`cipsi/slave_cipsi.irp.f` - - .. code:: fortran - - subroutine run_slave_cipsi - - - Helper program for distributed parallelism - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`read_wf` - * :c:data:`distributed_davidson` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`fci` - * :c:func:`pt2` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`omp_set_nested` - * :c:func:`provide_everything` - * :c:func:`run_slave_main` - * :c:func:`switch_qp_run_to_master` - - Touches: - - .. hlist:: - :columns: 3 - - * :c:data:`distributed_davidson` - * :c:data:`pt2_e0_denominator` - * :c:data:`pt2_stoch_istate` - * :c:data:`read_wf` - * :c:data:`state_average_weight` - * :c:data:`threshold_generators` - - -.. c:function:: run_slave_main: - - - File : :file:`cipsi/slave_cipsi.irp.f` - - .. code:: fortran - - subroutine run_slave_main - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_coef` - * :c:data:`mpi_rank` - * :c:data:`zmq_state` - * :c:data:`state_average_weight` - * :c:data:`mpi_master` - * :c:data:`pt2_stoch_istate` - * :c:data:`n_states` - * :c:data:`n_det` - * :c:data:`pt2_e0_denominator` - * :c:data:`n_det_selectors` - * :c:data:`n_det_generators` - * :c:data:`psi_det` - * :c:data:`n_states_diag` - * :c:data:`zmq_context` - * :c:data:`threshold_generators` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`run_slave_cipsi` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`davidson_slave_tcp` - * :c:func:`mpi_print` - * :c:func:`omp_set_nested` - * :c:func:`run_pt2_slave` - * :c:func:`run_selection_slave` - * :c:func:`sleep` - * :c:func:`wait_for_states` - * :c:func:`wall_time` - * :c:func:`write_double` - - Touches: - - .. hlist:: - :columns: 3 - - * :c:data:`pt2_e0_denominator` - * :c:data:`pt2_stoch_istate` - * :c:data:`state_average_weight` - * :c:data:`threshold_generators` - - -.. c:function:: run_stochastic_cipsi: - - - File : :file:`cipsi/stochastic_cipsi.irp.f` - - .. code:: fortran - - subroutine run_stochastic_cipsi - - - Selected Full Configuration Interaction with Stochastic selection and PT2. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`correlation_energy_ratio_max` - * :c:data:`n_iter` - * :c:data:`psi_energy_with_nucl_rep` - * :c:data:`psi_occ_pattern` - * :c:data:`n_det_max` - * :c:data:`n_states` - * :c:data:`h_apply_buffer_allocated` - * :c:data:`n_det` - * :c:data:`s2_eig` - * :c:data:`psi_energy` - * :c:data:`pt2_relative_error` - * :c:data:`ref_bitmask_energy` - * :c:data:`psi_det` - * :c:data:`n_states_diag` - * :c:data:`psi_coef` - * :c:data:`psi_det_sorted` - * :c:data:`pt2_max` - * :c:data:`threshold_generators` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`fci` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`check_mem` - * :c:func:`copy_h_apply_buffer_to_wf` - * :c:func:`diagonalize_ci` - * :c:func:`ezfio_get_hartree_fock_energy` - * :c:func:`ezfio_has_hartree_fock_energy` - * :c:func:`make_s2_eigenfunction` - * :c:func:`print_extrapolated_energy` - * :c:func:`print_summary` - * :c:func:`save_energy` - * :c:func:`save_iterations` - * :c:func:`save_wavefunction` - * :c:func:`write_double` - * :c:func:`zmq_pt2` - - 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_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:data:`pt2_stoch_istate` - * :c:data:`state_average_weight` - * :c:data:`threshold_generators` - - -.. c:function:: select_connected: - - - File : :file:`cipsi/selection.irp.f` - - .. code:: fortran - - subroutine select_connected(i_generator,E0,pt2,variance,norm,b,subset,csubset) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`generators_bitmask` - * :c:data:`mo_num` - * :c:data:`n_states` - * :c:data:`n_int` - * :c:data:`n_generators_bitmask` - * :c:data:`psi_det_generators` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`run_pt2_slave` - * :c:func:`run_selection_slave` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`build_fock_tmp` - * :c:func:`select_singles_and_doubles` - - -.. c:function:: select_singles_and_doubles: - - - File : :file:`cipsi/selection.irp.f` - - .. code:: fortran - - subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,variance,norm,buf,subset,csubset) - - - WARNING /!\ : It is assumed that the generators and selectors are psi_det_sorted - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_det_beta_unique` - * :c:data:`psi_bilinear_matrix_values` - * :c:data:`psi_bilinear_matrix_transp_values` - * :c:data:`mo_num` - * :c:data:`psi_bilinear_matrix_transp_rows_loc` - * :c:data:`n_states` - * :c:data:`n_det` - * :c:data:`psi_bilinear_matrix_transp_values` - * :c:data:`elec_alpha_num` - * :c:data:`n_det_selectors` - * :c:data:`psi_bilinear_matrix_transp_values` - * :c:data:`psi_bilinear_matrix_values` - * :c:data:`n_int` - * :c:data:`psi_det_generators` - * :c:data:`psi_bilinear_matrix_values` - * :c:data:`psi_det_alpha_unique` - * :c:data:`psi_det_sorted` - * :c:data:`psi_det_sorted` - * :c:data:`psi_bilinear_matrix_columns_loc` - * :c:data:`psi_selectors_coef_transp` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`select_connected` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`apply_hole` - * :c:func:`bitstring_to_list_ab` - * :c:func:`check_mem` - * :c:func:`fill_buffer_double` - * :c:func:`get_excitation_degree_spin` - * :c:func:`isort` - * :c:func:`splash_pq` - * :c:func:`spot_isinwf` - - -.. c:function:: selection_collector: - - - File : :file:`cipsi/zmq_selection.irp.f` - - .. code:: fortran - - subroutine selection_collector(zmq_socket_pull, b, N, pt2, variance, norm) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_det_generators` - * :c:data:`n_states` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`zmq_selection` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`add_to_selection_buffer` - * :c:func:`check_mem` - * :c:func:`create_selection_buffer` - * :c:func:`delete_selection_buffer` - * :c:func:`end_zmq_to_qp_run_socket` - * :c:func:`pull_selection_results` - * :c:func:`sort_selection_buffer` - - -.. c:function:: selection_slave_inproc: - - - File : :file:`cipsi/zmq_selection.irp.f` - - .. code:: fortran - - subroutine selection_slave_inproc(i) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`pt2_e0_denominator` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`zmq_selection` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`run_selection_slave` - - -.. c:function:: sort_selection_buffer: - - - File : :file:`cipsi/selection_buffer.irp.f` - - .. code:: fortran - - subroutine sort_selection_buffer(b) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_int` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`add_to_selection_buffer` - * :c:func:`pt2_collector` - * :c:func:`run_pt2_slave` - * :c:func:`run_selection_slave` - * :c:func:`selection_collector` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`check_mem` - * :c:func:`dsort` - - -.. c:function:: splash_pq: - - - File : :file:`cipsi/selection.irp.f` - - .. code:: fortran - - subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, interesting) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_selectors_coef_transp` - * :c:data:`n_states` - * :c:data:`psi_det_sorted` - * :c:data:`n_int` - * :c:data:`mo_num` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`select_singles_and_doubles` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`bitstring_to_list_in_selection` - * :c:func:`get_d0` - * :c:func:`get_d1` - * :c:func:`get_d2` - * :c:func:`get_mask_phase` - * :c:func:`past_d1` - * :c:func:`past_d2` - - -.. c:function:: spot_isinwf: - - - File : :file:`cipsi/selection.irp.f` - - .. code:: fortran - - subroutine spot_isinwf(mask, det, i_gen, N, banned, fullMatch, interesting) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_int` - * :c:data:`mo_num` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`select_singles_and_doubles` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`bitstring_to_list_in_selection` - - -.. c:function:: testteethbuilding: - - - File : :file:`cipsi/pt2_stoch_routines.irp.f` - - .. code:: fortran - - logical function testTeethBuilding(minF, N) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`pt2_stoch_istate` - * :c:data:`n_det_generators` - * :c:data:`psi_det_sorted_gen` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`check_mem` - - -.. c:function:: zmq_pt2: - - - File : :file:`cipsi/pt2_stoch_routines.irp.f` - - .. code:: fortran - - subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_det_sorted` - * :c:data:`pt2_stoch_istate` - * :c:data:`psi_selectors` - * :c:data:`psi_bilinear_matrix_values` - * :c:data:`psi_det_alpha_unique` - * :c:data:`pt2_e0_denominator` - * :c:data:`pt2_n_teeth` - * :c:data:`psi_selectors_coef_transp` - * :c:data:`n_det` - * :c:data:`s2_eig` - * :c:data:`pt2_j` - * :c:data:`mo_two_e_integrals_in_map` - * :c:data:`psi_bilinear_matrix_transp_values` - * :c:data:`state_average_weight` - * :c:data:`mo_num` - * :c:data:`nthreads_pt2` - * :c:data:`psi_bilinear_matrix_values` - * :c:data:`mo_one_e_integrals` - * :c:data:`elec_alpha_num` - * :c:data:`nproc` - * :c:data:`psi_bilinear_matrix_columns_loc` - * :c:data:`threshold_generators` - * :c:data:`psi_det_beta_unique` - * :c:data:`qp_max_mem` - * :c:data:`psi_bilinear_matrix_transp_rows_loc` - * :c:data:`n_states` - * :c:data:`pt2_f` - * :c:data:`n_det_generators` - * :c:data:`psi_bilinear_matrix_transp_values` - * :c:data:`n_int` - * :c:data:`pt2_j` - * :c:data:`psi_det_sorted` - * :c:data:`pt2_w` - * :c:data:`pt2_u` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`run_cipsi` - * :c:func:`run_stochastic_cipsi` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`check_mem` - * :c:func:`create_selection_buffer` - * :c:func:`delete_selection_buffer` - * :c:func:`end_parallel_job` - * :c:func:`fill_h_apply_buffer_no_selection` - * :c:func:`make_selection_buffer_s2` - * :c:func:`new_parallel_job` - * :c:func:`omp_set_nested` - * :c:func:`pt2_collector` - * :c:func:`pt2_slave_inproc` - * :c:func:`remove_duplicates_in_selection_buffer` - * :c:func:`resident_memory` - * :c:func:`write_double` - * :c:func:`write_int` - * :c:func:`zmq_selection` - - Touches: - - .. hlist:: - :columns: 3 - - * :c:data:`n_det` - * :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:`pt2_stoch_istate` - * :c:data:`state_average_weight` - - -.. c:function:: zmq_selection: - - - File : :file:`cipsi/zmq_selection.irp.f` - - .. code:: fortran - - subroutine ZMQ_selection(N_in, pt2, variance, norm) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_det_sorted` - * :c:data:`psi_selectors` - * :c:data:`psi_bilinear_matrix_values` - * :c:data:`n_det` - * :c:data:`psi_bilinear_matrix_columns_loc` - * :c:data:`n_det_selectors` - * :c:data:`psi_det_alpha_unique` - * :c:data:`psi_bilinear_matrix_transp_values` - * :c:data:`state_average_weight` - * :c:data:`psi_bilinear_matrix_values` - * :c:data:`pt2_e0_denominator` - * :c:data:`do_pt2` - * :c:data:`nproc` - * :c:data:`s2_eig` - * :c:data:`threshold_generators` - * :c:data:`psi_det_beta_unique` - * :c:data:`qp_max_mem` - * :c:data:`psi_bilinear_matrix_transp_rows_loc` - * :c:data:`n_states` - * :c:data:`pt2_f` - * :c:data:`n_det_generators` - * :c:data:`psi_bilinear_matrix_transp_values` - * :c:data:`n_int` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`run_cipsi` - * :c:func:`zmq_pt2` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`copy_h_apply_buffer_to_wf` - * :c:func:`create_selection_buffer` - * :c:func:`delete_selection_buffer` - * :c:func:`end_parallel_job` - * :c:func:`fill_h_apply_buffer_no_selection` - * :c:func:`make_selection_buffer_s2` - * :c:func:`new_parallel_job` - * :c:func:`save_wavefunction` - * :c:func:`selection_collector` - * :c:func:`selection_slave_inproc` - * :c:func:`write_double` - - Touches: - - .. hlist:: - :columns: 3 - - * :c:data:`n_det` - * :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` - diff --git a/docs/source/modules/cis.rst b/docs/source/modules/cis.rst deleted file mode 100644 index 10700afb..00000000 --- a/docs/source/modules/cis.rst +++ /dev/null @@ -1,275 +0,0 @@ -.. _module_cis: - -.. program:: cis - -.. default-role:: option - -=== -cis -=== - -This module contains a CIS program. - -The user point of view ----------------------- - -The :command:`cis` program performs the CI of the ROHF-like + 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 :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 |CIS| 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 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` - diff --git a/docs/source/modules/cisd.rst b/docs/source/modules/cisd.rst deleted file mode 100644 index 7816de30..00000000 --- a/docs/source/modules/cisd.rst +++ /dev/null @@ -1,273 +0,0 @@ -.. _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` - diff --git a/docs/source/modules/davidson.rst b/docs/source/modules/davidson.rst deleted file mode 100644 index b29d42ff..00000000 --- a/docs/source/modules/davidson.rst +++ /dev/null @@ -1,1799 +0,0 @@ -.. _module_davidson: - -.. program:: davidson - -.. default-role:: option - -======== -davidson -======== - -Abstract module for Davidson's diagonalization. -It contains everything required for the Davidson algorithm, dressed or not. If -a dressing is used, the dressing column should be defined and the -:ref:`davidson_dressed` module should be used. If no dressing is required, -the :ref:`davidson` module should be used, and it has a default zero dressing vector. - -The important providers for that module are: - -# `psi_energy` which is the expectation value over the wave function (`psi_det`, `psi_coef`) of the Hamiltonian, dressed or not. It uses the general subroutine `u_0_H_u_0`. -# `psi_energy_two_e` which is the expectation value over the wave function (`psi_det`, `psi_coef`) of the standard two-electrons coulomb operator. It uses the general routine `u_0_H_u_0_two_e`. - - - -EZFIO parameters ----------------- - -.. option:: threshold_davidson - - Thresholds of Davidson's algorithm - - Default: 1.e-10 - -.. option:: n_states_diag - - Number of states to consider during the Davdison diagonalization - - Default: 4 - -.. option:: davidson_sze_max - - Number of micro-iterations before re-contracting - - Default: 8 - -.. option:: state_following - - If |true|, the states are re-ordered to match the input states - - Default: False - -.. option:: disk_based_davidson - - If |true|, a memory-mapped file may be used to store the W and S2 vectors if not enough RAM is available - - Default: True - -.. option:: distributed_davidson - - If |true|, use the distributed algorithm - - Default: True - -.. option:: only_expected_s2 - - If |true|, use filter out all vectors with bad |S^2| values - - Default: True - - -Providers ---------- - -.. c:var:: ci_eigenvectors - - - File : :file:`davidson/diagonalize_ci.irp.f` - - .. code:: fortran - - double precision, allocatable :: ci_electronic_energy (N_states_diag) - double precision, allocatable :: ci_eigenvectors (N_det,N_states_diag) - double precision, allocatable :: ci_s2 (N_states_diag) - - - Eigenvectors/values of the |CI| matrix - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`diag_algorithm` - * :c:data:`dressing_column_h` - * :c:data:`expected_s2` - * :c:data:`h_matrix_all_dets` - * :c:data:`mo_two_e_integrals_in_map` - * :c:data:`n_det` - * :c:data:`n_int` - * :c:data:`n_states` - * :c:data:`n_states_diag` - * :c:data:`nthreads_davidson` - * :c:data:`psi_coef` - * :c:data:`psi_det` - * :c:data:`s2_eig` - * :c:data:`s2_matrix_all_dets` - * :c:data:`s_z` - * :c:data:`threshold_davidson` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ci_energy` - - -.. c:var:: ci_electronic_energy - - - File : :file:`davidson/diagonalize_ci.irp.f` - - .. code:: fortran - - double precision, allocatable :: ci_electronic_energy (N_states_diag) - double precision, allocatable :: ci_eigenvectors (N_det,N_states_diag) - double precision, allocatable :: ci_s2 (N_states_diag) - - - Eigenvectors/values of the |CI| matrix - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`diag_algorithm` - * :c:data:`dressing_column_h` - * :c:data:`expected_s2` - * :c:data:`h_matrix_all_dets` - * :c:data:`mo_two_e_integrals_in_map` - * :c:data:`n_det` - * :c:data:`n_int` - * :c:data:`n_states` - * :c:data:`n_states_diag` - * :c:data:`nthreads_davidson` - * :c:data:`psi_coef` - * :c:data:`psi_det` - * :c:data:`s2_eig` - * :c:data:`s2_matrix_all_dets` - * :c:data:`s_z` - * :c:data:`threshold_davidson` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ci_energy` - - -.. c:var:: ci_energy - - - File : :file:`davidson/diagonalize_ci.irp.f` - - .. code:: fortran - - double precision, allocatable :: ci_energy (N_states_diag) - - - :c:data:`n_states` lowest eigenvalues of the |CI| matrix - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ci_electronic_energy` - * :c:data:`mpi_master` - * :c:data:`n_det` - * :c:data:`n_states` - * :c:data:`n_states_diag` - * :c:data:`nuclear_repulsion` - * :c:data:`output_wall_time_0` - - - -.. c:var:: ci_s2 - - - File : :file:`davidson/diagonalize_ci.irp.f` - - .. code:: fortran - - double precision, allocatable :: ci_electronic_energy (N_states_diag) - double precision, allocatable :: ci_eigenvectors (N_det,N_states_diag) - double precision, allocatable :: ci_s2 (N_states_diag) - - - Eigenvectors/values of the |CI| matrix - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`diag_algorithm` - * :c:data:`dressing_column_h` - * :c:data:`expected_s2` - * :c:data:`h_matrix_all_dets` - * :c:data:`mo_two_e_integrals_in_map` - * :c:data:`n_det` - * :c:data:`n_int` - * :c:data:`n_states` - * :c:data:`n_states_diag` - * :c:data:`nthreads_davidson` - * :c:data:`psi_coef` - * :c:data:`psi_det` - * :c:data:`s2_eig` - * :c:data:`s2_matrix_all_dets` - * :c:data:`s_z` - * :c:data:`threshold_davidson` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ci_energy` - - -.. c:var:: davidson_criterion - - - File : :file:`davidson/parameters.irp.f` - - .. code:: fortran - - character(64) :: davidson_criterion - - - Can be : [ energy | residual | both | wall_time | cpu_time | iterations ] - - - -.. c:var:: dressed_column_idx - - - File : :file:`davidson/diagonalization_hs2_dressed.irp.f` - - .. code:: fortran - - integer, allocatable :: dressed_column_idx (N_states) - - - Index of the dressed columns - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_det` - * :c:data:`n_states` - * :c:data:`psi_coef` - - - -.. c:var:: n_states_diag - - - File : :file:`davidson/input.irp.f` - - .. code:: fortran - - integer :: n_states_diag - - - Number of states to consider during the Davdison diagonalization - - 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:`ci_electronic_energy` - * :c:data:`ci_energy` - * :c:data:`psi_energy` - - -.. c:var:: nthreads_davidson - - - File : :file:`davidson/davidson_parallel.irp.f` - - .. code:: fortran - - integer :: nthreads_davidson - - - Number of threads for Davidson - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mpi_master` - * :c:data:`nproc` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ci_electronic_energy` - - -.. c:var:: psi_energy - - - File : :file:`davidson/u0_h_u0.irp.f` - - .. code:: fortran - - double precision, allocatable :: psi_energy (N_states) - double precision, allocatable :: psi_s2 (N_states) - - - psi_energy(i) = :math:`\langle \Psi_i | H | \Psi_i \rangle` - - psi_s2(i) = :math:`\langle \Psi_i | S^2 | \Psi_i \rangle` - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`distributed_davidson` - * :c:data:`n_det` - * :c:data:`n_int` - * :c:data:`n_states` - * :c:data:`n_states_diag` - * :c:data:`psi_coef` - * :c:data:`psi_det` - * :c:data:`psi_det_size` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_energy_two_e` - * :c:data:`psi_energy_with_nucl_rep` - * :c:data:`pt2_e0_denominator` - - -.. c:var:: psi_energy_two_e - - - File : :file:`davidson/u0_wee_u0.irp.f` - - .. code:: fortran - - double precision, allocatable :: psi_energy_two_e (N_states) - - - Energy of the current wave function - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_det` - * :c:data:`n_int` - * :c:data:`n_states` - * :c:data:`psi_coef` - * :c:data:`psi_det` - * :c:data:`psi_det_size` - * :c:data:`psi_energy` - - - -.. c:var:: psi_energy_with_nucl_rep - - - File : :file:`davidson/u0_h_u0.irp.f` - - .. code:: fortran - - double precision, allocatable :: psi_energy_with_nucl_rep (N_states) - - - Energy of the wave function with the nuclear repulsion energy. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_states` - * :c:data:`nuclear_repulsion` - * :c:data:`psi_energy` - - - -.. c:var:: psi_s2 - - - File : :file:`davidson/u0_h_u0.irp.f` - - .. code:: fortran - - double precision, allocatable :: psi_energy (N_states) - double precision, allocatable :: psi_s2 (N_states) - - - psi_energy(i) = :math:`\langle \Psi_i | H | \Psi_i \rangle` - - psi_s2(i) = :math:`\langle \Psi_i | S^2 | \Psi_i \rangle` - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`distributed_davidson` - * :c:data:`n_det` - * :c:data:`n_int` - * :c:data:`n_states` - * :c:data:`n_states_diag` - * :c:data:`psi_coef` - * :c:data:`psi_det` - * :c:data:`psi_det_size` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_energy_two_e` - * :c:data:`psi_energy_with_nucl_rep` - * :c:data:`pt2_e0_denominator` - - - -Subroutines / functions ------------------------ - -.. c:function:: davidson_collector: - - - File : :file:`davidson/davidson_parallel.irp.f` - - .. code:: fortran - - subroutine davidson_collector(zmq_to_qp_run_socket, zmq_socket_pull, v0, s0, sze, N_st) - - - Routine collecting the results of the workers in Davidson's algorithm. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_det` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`h_s2_u_0_nstates_zmq` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`davidson_pull_results` - - -.. c:function:: davidson_converged: - - - File : :file:`davidson/parameters.irp.f` - - .. code:: fortran - - subroutine davidson_converged(energy,residual,wall,iterations,cpu,N_st,converged) - - - True if the Davidson algorithm is converged - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`threshold_davidson` - * :c:data:`davidson_criterion` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`davidson_diag_hjj_sjj` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`cpu_time` - * :c:func:`wall_time` - - -.. c:function:: davidson_diag_hjj_sjj: - - - File : :file:`davidson/diagonalization_hs2_dressed.irp.f` - - .. code:: fortran - - subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_st,N_st_diag_in,Nint,dressing_state,converged) - - - Davidson diagonalization with specific diagonal elements of the H matrix - - H_jj : specific diagonal H matrix elements to diagonalize de Davidson - - S2_out : Output : s^2 - - dets_in : bitmasks corresponding to determinants - - u_in : guess coefficients on the various states. Overwritten - on exit - - dim_in : leftmost dimension of u_in - - sze : Number of determinants - - N_st : Number of eigenstates - - N_st_diag_in : Number of states in which H is diagonalized. Assumed > sze - - Initial guess vectors are not necessarily orthonormal - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_bilinear_matrix_order_reverse` - * :c:data:`psi_bilinear_matrix_values` - * :c:data:`nthreads_davidson` - * :c:data:`psi_coef` - * :c:data:`dressed_column_idx` - * :c:data:`expected_s2` - * :c:data:`s_z` - * :c:data:`n_det` - * :c:data:`dressing_column_h` - * :c:data:`ezfio_work_dir` - * :c:data:`davidson_sze_max` - * :c:data:`state_following` - * :c:data:`psi_det_alpha_unique` - * :c:data:`nuclear_repulsion` - * :c:data:`nproc` - * :c:data:`qp_max_mem` - * :c:data:`disk_based_davidson` - * :c:data:`s2_eig` - * :c:data:`psi_det_beta_unique` - * :c:data:`only_expected_s2` - * :c:data:`distributed_davidson` - * :c:data:`n_states` - * :c:data:`n_int` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`davidson_diag_hs2` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`c_f_pointer` - * :c:func:`check_mem` - * :c:func:`cpu_time` - * :c:func:`davidson_converged` - * :c:func:`dgemm` - * :c:func:`dswap` - * :c:func:`h_s2_u_0_nstates_openmp` - * :c:func:`h_s2_u_0_nstates_zmq` - * :c:func:`lapack_diag` - * :c:func:`mmap` - * :c:func:`munmap` - * :c:func:`normalize` - * :c:func:`ortho_qr` - * :c:func:`random_number` - * :c:func:`resident_memory` - * :c:func:`sgemm` - * :c:func:`wall_time` - * :c:func:`write_double` - * :c:func:`write_int` - * :c:func:`write_time` - - Touches: - - .. hlist:: - :columns: 3 - - * :c:data:`n_states_diag` - * :c:data:`nthreads_davidson` - - -.. c:function:: davidson_diag_hs2: - - - File : :file:`davidson/diagonalization_hs2_dressed.irp.f` - - .. code:: fortran - - subroutine davidson_diag_hs2(dets_in,u_in,s2_out,dim_in,energies,sze,N_st,N_st_diag,Nint,dressing_state,converged) - - - Davidson diagonalization. - - dets_in : bitmasks corresponding to determinants - - u_in : guess coefficients on the various states. Overwritten - on exit - - dim_in : leftmost dimension of u_in - - sze : Number of determinants - - N_st : Number of eigenstates - - Initial guess vectors are not necessarily orthonormal - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`dressing_column_h` - * :c:data:`mo_two_e_integrals_in_map` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:data:`ci_electronic_energy` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`davidson_diag_hjj_sjj` - - Touches: - - .. hlist:: - :columns: 3 - - * :c:data:`n_states_diag` - * :c:data:`nthreads_davidson` - - -.. c:function:: davidson_pull_results: - - - File : :file:`davidson/davidson_parallel.irp.f` - - .. code:: fortran - - subroutine davidson_pull_results(zmq_socket_pull, v_t, s_t, imin, imax, task_id) - - - Pull the results of $H|U \rangle$ on the master. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_states_diag` - * :c:data:`n_det` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`davidson_collector` - - -.. c:function:: davidson_push_results: - - - File : :file:`davidson/davidson_parallel.irp.f` - - .. code:: fortran - - subroutine davidson_push_results(zmq_socket_push, v_t, s_t, imin, imax, task_id) - - - Push the results of $H|U \rangle$ from a worker to the master. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_states_diag` - * :c:data:`n_det` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`davidson_slave_work` - - -.. c:function:: davidson_run_slave: - - - File : :file:`davidson/davidson_parallel.irp.f` - - .. code:: fortran - - subroutine davidson_run_slave(thread,iproc) - - - Slave routine for Davidson's diagonalization. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_states_diag` - * :c:data:`n_det` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`davidson_slave_inproc` - * :c:func:`davidson_slave_tcp` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`davidson_slave_work` - * :c:func:`end_zmq_push_socket` - * :c:func:`end_zmq_to_qp_run_socket` - * :c:func:`sleep` - - -.. c:function:: davidson_slave_inproc: - - - File : :file:`davidson/davidson_parallel.irp.f` - - .. code:: fortran - - subroutine davidson_slave_inproc(i) - - - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`h_s2_u_0_nstates_zmq` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`davidson_run_slave` - - -.. c:function:: davidson_slave_tcp: - - - File : :file:`davidson/davidson_parallel.irp.f` - - .. code:: fortran - - subroutine davidson_slave_tcp(i) - - - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`run_slave_main` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`davidson_run_slave` - - -.. c:function:: davidson_slave_work: - - - File : :file:`davidson/davidson_parallel.irp.f` - - .. code:: fortran - - subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, N_st, sze, worker_id) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_det_beta_unique` - * :c:data:`psi_bilinear_matrix_order_transp_reverse` - * :c:data:`psi_det_alpha_unique` - * :c:data:`mpi_initialized` - * :c:data:`n_det` - * :c:data:`psi_bilinear_matrix_transp_values` - * :c:data:`psi_bilinear_matrix_values` - * :c:data:`nproc` - * :c:data:`ref_bitmask_energy` - * :c:data:`psi_bilinear_matrix_columns_loc` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`davidson_run_slave` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`davidson_push_results` - * :c:func:`h_s2_u_0_nstates_openmp_work` - * :c:func:`sleep` - - -.. c:function:: diagonalize_ci: - - - File : :file:`davidson/diagonalize_ci.irp.f` - - .. code:: fortran - - subroutine diagonalize_CI - - - Replace the coefficients of the |CI| states by the coefficients of the - eigenstates of the |CI| matrix. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_coef` - * :c:data:`ci_electronic_energy` - * :c:data:`n_states` - * :c:data:`n_det` - * :c:data:`ci_electronic_energy` - * :c:data:`ci_energy` - * :c:data:`ci_electronic_energy` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`remove_small_contributions` - * :c:func:`run_cipsi` - * :c:func:`run_stochastic_cipsi` - - 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:`psi_coef` - - -.. c:function:: h_s2_u_0_nstates_openmp: - - - File : :file:`davidson/u0_h_u0.irp.f` - - .. code:: fortran - - subroutine H_S2_u_0_nstates_openmp(v_0,s_0,u_0,N_st,sze) - - - Computes $v_0 = H|u_0\rangle$ and $s_0 = S^2 |u_0\rangle$. - - Assumes that the determinants are in psi_det - - istart, iend, ishift, istep are used in ZMQ parallelization. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_bilinear_matrix_order_reverse` - * :c:data:`psi_bilinear_matrix_values` - * :c:data:`n_det` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`davidson_diag_hjj_sjj` - * :c:func:`u_0_h_u_0` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`dset_order` - * :c:func:`dtranspose` - * :c:func:`h_s2_u_0_nstates_openmp_work` - - -.. c:function:: h_s2_u_0_nstates_openmp_work: - - - File : :file:`davidson/u0_h_u0.irp.f` - - .. code:: fortran - - subroutine H_S2_u_0_nstates_openmp_work(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep) - - - Computes $v_t = H|u_t\rangle$ and $s_t = S^2 |u_t\rangle$ - - Default should be 1,N_det,0,1 - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ref_bitmask_energy` - * :c:data:`n_det` - * :c:data:`n_int` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`davidson_slave_work` - * :c:func:`h_s2_u_0_nstates_openmp` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`h_s2_u_0_nstates_openmp_work_1` - * :c:func:`h_s2_u_0_nstates_openmp_work_2` - * :c:func:`h_s2_u_0_nstates_openmp_work_3` - * :c:func:`h_s2_u_0_nstates_openmp_work_4` - * :c:func:`h_s2_u_0_nstates_openmp_work_n_int` - - -.. c:function:: h_s2_u_0_nstates_openmp_work_1: - - - File : :file:`davidson/u0_h_u0.irp.f_template_631` - - .. code:: fortran - - subroutine H_S2_u_0_nstates_openmp_work_1(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep) - - - Computes $v_t = H|u_t angle$ and $s_t = S^2 |u_t angle$ - - Default should be 1,N_det,0,1 - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_det_beta_unique` - * :c:data:`psi_bilinear_matrix_order_transp_reverse` - * :c:data:`psi_det_alpha_unique` - * :c:data:`psi_bilinear_matrix_transp_rows_loc` - * :c:data:`singles_beta_csc` - * :c:data:`n_det` - * :c:data:`psi_bilinear_matrix_transp_values` - * :c:data:`nthreads_davidson` - * :c:data:`psi_bilinear_matrix_values` - * :c:data:`n_int` - * :c:data:`singles_beta_csc_idx` - * :c:data:`psi_bilinear_matrix_columns_loc` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`h_s2_u_0_nstates_openmp_work` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`get_all_spin_singles_1` - * :c:func:`get_all_spin_singles_and_doubles_1` - * :c:func:`get_s2` - * :c:func:`i_h_j_double_alpha_beta` - * :c:func:`i_h_j_double_spin` - * :c:func:`i_h_j_mono_spin` - - -.. c:function:: h_s2_u_0_nstates_openmp_work_2: - - - File : :file:`davidson/u0_h_u0.irp.f_template_631` - - .. code:: fortran - - subroutine H_S2_u_0_nstates_openmp_work_2(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep) - - - Computes $v_t = H|u_t angle$ and $s_t = S^2 |u_t angle$ - - Default should be 1,N_det,0,1 - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_det_beta_unique` - * :c:data:`psi_bilinear_matrix_order_transp_reverse` - * :c:data:`psi_det_alpha_unique` - * :c:data:`psi_bilinear_matrix_transp_rows_loc` - * :c:data:`singles_beta_csc` - * :c:data:`n_det` - * :c:data:`psi_bilinear_matrix_transp_values` - * :c:data:`nthreads_davidson` - * :c:data:`psi_bilinear_matrix_values` - * :c:data:`n_int` - * :c:data:`singles_beta_csc_idx` - * :c:data:`psi_bilinear_matrix_columns_loc` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`h_s2_u_0_nstates_openmp_work` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`get_all_spin_singles_2` - * :c:func:`get_all_spin_singles_and_doubles_2` - * :c:func:`get_s2` - * :c:func:`i_h_j_double_alpha_beta` - * :c:func:`i_h_j_double_spin` - * :c:func:`i_h_j_mono_spin` - - -.. c:function:: h_s2_u_0_nstates_openmp_work_3: - - - File : :file:`davidson/u0_h_u0.irp.f_template_631` - - .. code:: fortran - - subroutine H_S2_u_0_nstates_openmp_work_3(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep) - - - Computes $v_t = H|u_t angle$ and $s_t = S^2 |u_t angle$ - - Default should be 1,N_det,0,1 - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_det_beta_unique` - * :c:data:`psi_bilinear_matrix_order_transp_reverse` - * :c:data:`psi_det_alpha_unique` - * :c:data:`psi_bilinear_matrix_transp_rows_loc` - * :c:data:`singles_beta_csc` - * :c:data:`n_det` - * :c:data:`psi_bilinear_matrix_transp_values` - * :c:data:`nthreads_davidson` - * :c:data:`psi_bilinear_matrix_values` - * :c:data:`n_int` - * :c:data:`singles_beta_csc_idx` - * :c:data:`psi_bilinear_matrix_columns_loc` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`h_s2_u_0_nstates_openmp_work` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`get_all_spin_singles_3` - * :c:func:`get_all_spin_singles_and_doubles_3` - * :c:func:`get_s2` - * :c:func:`i_h_j_double_alpha_beta` - * :c:func:`i_h_j_double_spin` - * :c:func:`i_h_j_mono_spin` - - -.. c:function:: h_s2_u_0_nstates_openmp_work_4: - - - File : :file:`davidson/u0_h_u0.irp.f_template_631` - - .. code:: fortran - - subroutine H_S2_u_0_nstates_openmp_work_4(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep) - - - Computes $v_t = H|u_t angle$ and $s_t = S^2 |u_t angle$ - - Default should be 1,N_det,0,1 - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_det_beta_unique` - * :c:data:`psi_bilinear_matrix_order_transp_reverse` - * :c:data:`psi_det_alpha_unique` - * :c:data:`psi_bilinear_matrix_transp_rows_loc` - * :c:data:`singles_beta_csc` - * :c:data:`n_det` - * :c:data:`psi_bilinear_matrix_transp_values` - * :c:data:`nthreads_davidson` - * :c:data:`psi_bilinear_matrix_values` - * :c:data:`n_int` - * :c:data:`singles_beta_csc_idx` - * :c:data:`psi_bilinear_matrix_columns_loc` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`h_s2_u_0_nstates_openmp_work` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`get_all_spin_singles_4` - * :c:func:`get_all_spin_singles_and_doubles_4` - * :c:func:`get_s2` - * :c:func:`i_h_j_double_alpha_beta` - * :c:func:`i_h_j_double_spin` - * :c:func:`i_h_j_mono_spin` - - -.. c:function:: h_s2_u_0_nstates_openmp_work_n_int: - - - File : :file:`davidson/u0_h_u0.irp.f_template_631` - - .. code:: fortran - - subroutine H_S2_u_0_nstates_openmp_work_N_int(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep) - - - Computes $v_t = H|u_t angle$ and $s_t = S^2 |u_t angle$ - - Default should be 1,N_det,0,1 - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_det_beta_unique` - * :c:data:`psi_bilinear_matrix_order_transp_reverse` - * :c:data:`psi_det_alpha_unique` - * :c:data:`psi_bilinear_matrix_transp_rows_loc` - * :c:data:`singles_beta_csc` - * :c:data:`n_det` - * :c:data:`psi_bilinear_matrix_transp_values` - * :c:data:`nthreads_davidson` - * :c:data:`psi_bilinear_matrix_values` - * :c:data:`n_int` - * :c:data:`singles_beta_csc_idx` - * :c:data:`psi_bilinear_matrix_columns_loc` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`h_s2_u_0_nstates_openmp_work` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`get_all_spin_singles_and_doubles_n_int` - * :c:func:`get_all_spin_singles_n_int` - * :c:func:`get_s2` - * :c:func:`i_h_j_double_alpha_beta` - * :c:func:`i_h_j_double_spin` - * :c:func:`i_h_j_mono_spin` - - -.. c:function:: h_s2_u_0_nstates_zmq: - - - File : :file:`davidson/davidson_parallel.irp.f` - - .. code:: fortran - - subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,N_st,sze) - - - Computes $v_0 = H|u_0\rangle$ and $s_0 = S^2 |u_0\rangle$ - - n : number of determinants - - H_jj : array of $\langle j|H|j \rangle$ - - S2_jj : array of $\langle j|S^2|j \rangle$ - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_det_beta_unique` - * :c:data:`psi_bilinear_matrix_order_transp_reverse` - * :c:data:`psi_det_alpha_unique` - * :c:data:`psi_bilinear_matrix_order_reverse` - * :c:data:`mpi_initialized` - * :c:data:`n_det` - * :c:data:`psi_bilinear_matrix_transp_values` - * :c:data:`psi_bilinear_matrix_values` - * :c:data:`nproc` - * :c:data:`ref_bitmask_energy` - * :c:data:`n_states_diag` - * :c:data:`psi_bilinear_matrix_columns_loc` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`davidson_diag_hjj_sjj` - * :c:func:`u_0_h_u_0` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`davidson_collector` - * :c:func:`davidson_slave_inproc` - * :c:func:`dset_order` - * :c:func:`dtranspose` - * :c:func:`end_parallel_job` - * :c:func:`new_parallel_job` - * :c:func:`omp_set_nested` - - Touches: - - .. hlist:: - :columns: 3 - - * :c:data:`n_states_diag` - - -.. c:function:: h_s2_u_0_two_e_nstates_openmp: - - - File : :file:`davidson/u0_wee_u0.irp.f` - - .. code:: fortran - - subroutine H_S2_u_0_two_e_nstates_openmp(v_0,s_0,u_0,N_st,sze) - - - Computes $v_0 = H|u_0\rangle$ and $s_0 = S^2 |u_0\rangle$ - - Assumes that the determinants are in psi_det - - istart, iend, ishift, istep are used in ZMQ parallelization. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_bilinear_matrix_order_reverse` - * :c:data:`psi_bilinear_matrix_values` - * :c:data:`n_det` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`u_0_h_u_0_two_e` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`dset_order` - * :c:func:`dtranspose` - * :c:func:`h_s2_u_0_two_e_nstates_openmp_work` - - -.. c:function:: h_s2_u_0_two_e_nstates_openmp_work: - - - File : :file:`davidson/u0_wee_u0.irp.f` - - .. code:: fortran - - subroutine H_S2_u_0_two_e_nstates_openmp_work(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep) - - - Computes $v_t = H|u_t\rangle$ and $s_t = S^2 |u_t\rangle$ - - Default should be 1,N_det,0,1 - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ref_bitmask_energy` - * :c:data:`n_det` - * :c:data:`n_int` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`h_s2_u_0_two_e_nstates_openmp` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_1` - * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_2` - * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_3` - * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_4` - * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_n_int` - - -.. c:function:: h_s2_u_0_two_e_nstates_openmp_work_1: - - - File : :file:`davidson/u0_wee_u0.irp.f_template_457` - - .. code:: fortran - - subroutine H_S2_u_0_two_e_nstates_openmp_work_1(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep) - - - Computes $v_t = H|u_t angle$ and $s_t = S^2 |u_t angle$ - - Default should be 1,N_det,0,1 - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_det_beta_unique` - * :c:data:`psi_bilinear_matrix_order_transp_reverse` - * :c:data:`psi_det_alpha_unique` - * :c:data:`psi_bilinear_matrix_transp_rows_loc` - * :c:data:`n_det` - * :c:data:`psi_bilinear_matrix_transp_values` - * :c:data:`nthreads_davidson` - * :c:data:`psi_bilinear_matrix_values` - * :c:data:`n_int` - * :c:data:`psi_bilinear_matrix_columns_loc` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`h_s2_u_0_two_e_nstates_openmp_work` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`get_all_spin_singles_1` - * :c:func:`get_all_spin_singles_and_doubles_1` - * :c:func:`get_s2` - * :c:func:`i_h_j_double_alpha_beta` - * :c:func:`i_h_j_double_spin` - * :c:func:`i_wee_j_mono` - - -.. c:function:: h_s2_u_0_two_e_nstates_openmp_work_2: - - - File : :file:`davidson/u0_wee_u0.irp.f_template_457` - - .. code:: fortran - - subroutine H_S2_u_0_two_e_nstates_openmp_work_2(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep) - - - Computes $v_t = H|u_t angle$ and $s_t = S^2 |u_t angle$ - - Default should be 1,N_det,0,1 - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_det_beta_unique` - * :c:data:`psi_bilinear_matrix_order_transp_reverse` - * :c:data:`psi_det_alpha_unique` - * :c:data:`psi_bilinear_matrix_transp_rows_loc` - * :c:data:`n_det` - * :c:data:`psi_bilinear_matrix_transp_values` - * :c:data:`nthreads_davidson` - * :c:data:`psi_bilinear_matrix_values` - * :c:data:`n_int` - * :c:data:`psi_bilinear_matrix_columns_loc` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`h_s2_u_0_two_e_nstates_openmp_work` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`get_all_spin_singles_2` - * :c:func:`get_all_spin_singles_and_doubles_2` - * :c:func:`get_s2` - * :c:func:`i_h_j_double_alpha_beta` - * :c:func:`i_h_j_double_spin` - * :c:func:`i_wee_j_mono` - - -.. c:function:: h_s2_u_0_two_e_nstates_openmp_work_3: - - - File : :file:`davidson/u0_wee_u0.irp.f_template_457` - - .. code:: fortran - - subroutine H_S2_u_0_two_e_nstates_openmp_work_3(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep) - - - Computes $v_t = H|u_t angle$ and $s_t = S^2 |u_t angle$ - - Default should be 1,N_det,0,1 - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_det_beta_unique` - * :c:data:`psi_bilinear_matrix_order_transp_reverse` - * :c:data:`psi_det_alpha_unique` - * :c:data:`psi_bilinear_matrix_transp_rows_loc` - * :c:data:`n_det` - * :c:data:`psi_bilinear_matrix_transp_values` - * :c:data:`nthreads_davidson` - * :c:data:`psi_bilinear_matrix_values` - * :c:data:`n_int` - * :c:data:`psi_bilinear_matrix_columns_loc` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`h_s2_u_0_two_e_nstates_openmp_work` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`get_all_spin_singles_3` - * :c:func:`get_all_spin_singles_and_doubles_3` - * :c:func:`get_s2` - * :c:func:`i_h_j_double_alpha_beta` - * :c:func:`i_h_j_double_spin` - * :c:func:`i_wee_j_mono` - - -.. c:function:: h_s2_u_0_two_e_nstates_openmp_work_4: - - - File : :file:`davidson/u0_wee_u0.irp.f_template_457` - - .. code:: fortran - - subroutine H_S2_u_0_two_e_nstates_openmp_work_4(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep) - - - Computes $v_t = H|u_t angle$ and $s_t = S^2 |u_t angle$ - - Default should be 1,N_det,0,1 - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_det_beta_unique` - * :c:data:`psi_bilinear_matrix_order_transp_reverse` - * :c:data:`psi_det_alpha_unique` - * :c:data:`psi_bilinear_matrix_transp_rows_loc` - * :c:data:`n_det` - * :c:data:`psi_bilinear_matrix_transp_values` - * :c:data:`nthreads_davidson` - * :c:data:`psi_bilinear_matrix_values` - * :c:data:`n_int` - * :c:data:`psi_bilinear_matrix_columns_loc` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`h_s2_u_0_two_e_nstates_openmp_work` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`get_all_spin_singles_4` - * :c:func:`get_all_spin_singles_and_doubles_4` - * :c:func:`get_s2` - * :c:func:`i_h_j_double_alpha_beta` - * :c:func:`i_h_j_double_spin` - * :c:func:`i_wee_j_mono` - - -.. c:function:: h_s2_u_0_two_e_nstates_openmp_work_n_int: - - - File : :file:`davidson/u0_wee_u0.irp.f_template_457` - - .. code:: fortran - - subroutine H_S2_u_0_two_e_nstates_openmp_work_N_int(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep) - - - Computes $v_t = H|u_t angle$ and $s_t = S^2 |u_t angle$ - - Default should be 1,N_det,0,1 - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_det_beta_unique` - * :c:data:`psi_bilinear_matrix_order_transp_reverse` - * :c:data:`psi_det_alpha_unique` - * :c:data:`psi_bilinear_matrix_transp_rows_loc` - * :c:data:`n_det` - * :c:data:`psi_bilinear_matrix_transp_values` - * :c:data:`nthreads_davidson` - * :c:data:`psi_bilinear_matrix_values` - * :c:data:`n_int` - * :c:data:`psi_bilinear_matrix_columns_loc` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`h_s2_u_0_two_e_nstates_openmp_work` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`get_all_spin_singles_and_doubles_n_int` - * :c:func:`get_all_spin_singles_n_int` - * :c:func:`get_s2` - * :c:func:`i_h_j_double_alpha_beta` - * :c:func:`i_h_j_double_spin` - * :c:func:`i_wee_j_mono` - - -.. c:function:: u_0_h_u_0: - - - File : :file:`davidson/u0_h_u0.irp.f` - - .. code:: fortran - - subroutine u_0_H_u_0(e_0,s_0,u_0,n,keys_tmp,Nint,N_st,sze) - - - Computes $E_0 = \frac{\langle u_0|H|u_0 \rangle}{\langle u_0|u_0 \rangle}$ - - and $S_0 = \frac{\langle u_0|S^2|u_0 \rangle}{\langle u_0|u_0 \rangle}$ - - n : number of determinants - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_states_diag` - * :c:data:`n_states` - * :c:data:`distributed_davidson` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_energy` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`h_s2_u_0_nstates_openmp` - * :c:func:`h_s2_u_0_nstates_zmq` - - Touches: - - .. hlist:: - :columns: 3 - - * :c:data:`n_states_diag` - - -.. c:function:: u_0_h_u_0_two_e: - - - File : :file:`davidson/u0_wee_u0.irp.f` - - .. code:: fortran - - subroutine u_0_H_u_0_two_e(e_0,u_0,n,keys_tmp,Nint,N_st,sze) - - - Computes $E_0 = \frac{ \langle u_0|H|u_0\rangle}{\langle u_0|u_0 \rangle}$. - - n : number of determinants - - - Called by: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_energy_two_e` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`h_s2_u_0_two_e_nstates_openmp` - - -.. c:function:: zmq_get_n_states_diag: - - - File : :file:`davidson/davidson_parallel.irp.f` - - .. code:: fortran - - integer function zmq_get_N_states_diag(zmq_to_qp_run_socket, worker_id) - - - Get N_states_diag from the qp_run scheduler - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_states_diag` - * :c:data:`zmq_state` - * :c:data:`mpi_master` - - Touches: - - .. hlist:: - :columns: 3 - - * :c:data:`n_states_diag` - - -.. c:function:: zmq_put_n_states_diag: - - - File : :file:`davidson/davidson_parallel.irp.f` - - .. code:: fortran - - integer function zmq_put_N_states_diag(zmq_to_qp_run_socket,worker_id) - - - Put N_states_diag on the qp_run scheduler - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_states_diag` - * :c:data:`zmq_state` - diff --git a/docs/source/modules/davidson_dressed.rst b/docs/source/modules/davidson_dressed.rst deleted file mode 100644 index 38d8fc1e..00000000 --- a/docs/source/modules/davidson_dressed.rst +++ /dev/null @@ -1,13 +0,0 @@ -.. _module_davidson_dressed: - -.. program:: davidson_dressed - -.. default-role:: option - -================ -davidson_dressed -================ - -Davidson with single-column dressing. - - diff --git a/docs/source/modules/davidson_undressed.rst b/docs/source/modules/davidson_undressed.rst deleted file mode 100644 index 326f48d9..00000000 --- a/docs/source/modules/davidson_undressed.rst +++ /dev/null @@ -1,75 +0,0 @@ -.. _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` - diff --git a/docs/source/modules/density_for_dft.rst b/docs/source/modules/density_for_dft.rst deleted file mode 100644 index 28708f69..00000000 --- a/docs/source/modules/density_for_dft.rst +++ /dev/null @@ -1,306 +0,0 @@ -.. _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| folder (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 - - -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_states` - * :c:data:`one_body_dm_mo_alpha_one_det` - * :c:data:`one_e_dm_mo_alpha` - - 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: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_states` - * :c:data:`one_body_dm_mo_alpha_one_det` - * :c:data:`one_e_dm_mo_alpha` - - 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: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` - diff --git a/docs/source/modules/determinants.rst b/docs/source/modules/determinants.rst deleted file mode 100644 index e6f1ddd7..00000000 --- a/docs/source/modules/determinants.rst +++ /dev/null @@ -1,7922 +0,0 @@ -.. _module_determinants: - -.. program:: determinants - -.. default-role:: option - -============ -determinants -============ - -Contains everything for the computation of the Hamiltonian matrix elements in the basis of orthogonal Slater determinants built on a restricted spin-orbitals basis. - -The main providers for this module are: - -* :option:`determinants n_states`: number of states to be computed -* `psi_det`: list of determinants in the wave function used in many routines/providers of the |QP|. -* `psi_coef`: list of coefficients, for all :option:`determinants n_states` states, and all determinants. - -The main routines for this module are: - -* `i_H_j`: computes the Hamiltonian matrix element between two arbitrary Slater determinants. -* `i_H_j_s2`: computes the Hamiltonian and (:math:`S^2`) matrix element between two arbitrary Slater determinants. -* `i_H_j_verbose`: returns the decomposition in terms of one- and two-body components of the Hamiltonian matrix elements between two arbitrary Slater determinants. Also return the fermionic phase factor. -* `i_H_psi`: computes the Hamiltonian matrix element between an arbitrary Slater determinant and a wave function composed of a sum of arbitrary Slater determinants. - - -For an example of how to use these routines and providers, take a look at :file:`example.irp.f`. - - - -EZFIO parameters ----------------- - -.. option:: n_det_max - - Maximum number of determinants in the wave function - - Default: 1000000 - -.. option:: n_det_print_wf - - Maximum number of determinants to be printed with the program print_wf - - Default: 10000 - -.. option:: n_det_max_full - - Maximum number of determinants where |H| is fully diagonalized - - Default: 1000 - -.. option:: n_states - - Number of states to consider - - Default: 1 - -.. option:: read_wf - - If |true|, read the wave function from the |EZFIO| file - - Default: False - -.. option:: s2_eig - - Force the wave function to be an eigenfunction of |S^2| - - Default: True - -.. option:: used_weight - - Weight used in the calculation of the one-electron density matrix. 0: 1./(c_0^2), 1: 1/N_states, 2: input state-average weight, 3: 1/(Norm_L3(Psi)) - - Default: 1 - -.. option:: threshold_generators - - Thresholds on generators (fraction of the square of the norm) - - Default: 0.99 - -.. option:: n_int - - Number of integers required to represent bitstrings (set in module :ref:`bitmask`) - - -.. option:: bit_kind - - (set in module :ref:`bitmask`) - - -.. option:: mo_label - - Label of the |MOs| on which the determinants are expressed - - -.. option:: n_det - - Number of determinants in the current wave function - - -.. option:: psi_coef - - Coefficients of the wave function - - -.. option:: psi_det - - Determinants of the variational space - - -.. option:: expected_s2 - - Expected value of |S^2| - - -.. option:: target_energy - - Energy that should be obtained when truncating the wave function (optional) - - Default: 0. - -.. option:: state_average_weight - - Weight of the states in state-average calculations. - - - -Providers ---------- - -.. c:var:: abs_psi_coef_max - - - File : :file:`determinants/determinants.irp.f` - - .. code:: fortran - - double precision, allocatable :: psi_coef_max (N_states) - double precision, allocatable :: psi_coef_min (N_states) - double precision, allocatable :: abs_psi_coef_max (N_states) - double precision, allocatable :: abs_psi_coef_min (N_states) - - - Max and min values of the coefficients - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mpi_master` - * :c:data:`n_states` - * :c:data:`psi_coef` - - - -.. c:var:: abs_psi_coef_min - - - File : :file:`determinants/determinants.irp.f` - - .. code:: fortran - - double precision, allocatable :: psi_coef_max (N_states) - double precision, allocatable :: psi_coef_min (N_states) - double precision, allocatable :: abs_psi_coef_max (N_states) - double precision, allocatable :: abs_psi_coef_min (N_states) - - - Max and min values of the coefficients - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mpi_master` - * :c:data:`n_states` - * :c:data:`psi_coef` - - - -.. c:var:: barycentric_electronic_energy - - - File : :file:`determinants/energy.irp.f` - - .. code:: fortran - - double precision, allocatable :: barycentric_electronic_energy (N_states) - - - :math:`E_n = \sum_i {c_i^{(n)}}^2 H_{ii}` - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`diagonal_h_matrix_on_psi_det` - * :c:data:`n_det` - * :c:data:`n_states` - * :c:data:`psi_coef` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`pt2_e0_denominator` - - -.. c:var:: c0_weight - - - File : :file:`determinants/density_matrix.irp.f` - - .. code:: fortran - - double precision, allocatable :: c0_weight (N_states) - - - Weight of the states in the selection : :math:`\frac{1}{c_0^2}` . - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_states` - * :c:data:`psi_coef` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`selection_weight` - * :c:data:`state_average_weight` - - -.. c:var:: det_alpha_norm - - - File : :file:`determinants/spindeterminants.irp.f` - - .. code:: fortran - - double precision, allocatable :: det_alpha_norm (N_det_alpha_unique) - double precision, allocatable :: det_beta_norm (N_det_beta_unique) - - - Norm of the :math:`\alpha` and :math:`\beta` spin determinants in the wave function: - - :math:`||D_\alpha||_i = \sum_j C_{ij}^2` - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_det` - * :c:data:`n_states` - * :c:data:`psi_bilinear_matrix_values` - * :c:data:`psi_det_alpha_unique` - * :c:data:`psi_det_beta_unique` - * :c:data:`state_average_weight` - - - -.. c:var:: det_beta_norm - - - File : :file:`determinants/spindeterminants.irp.f` - - .. code:: fortran - - double precision, allocatable :: det_alpha_norm (N_det_alpha_unique) - double precision, allocatable :: det_beta_norm (N_det_beta_unique) - - - Norm of the :math:`\alpha` and :math:`\beta` spin determinants in the wave function: - - :math:`||D_\alpha||_i = \sum_j C_{ij}^2` - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_det` - * :c:data:`n_states` - * :c:data:`psi_bilinear_matrix_values` - * :c:data:`psi_det_alpha_unique` - * :c:data:`psi_det_beta_unique` - * :c:data:`state_average_weight` - - - -.. c:var:: det_to_occ_pattern - - - File : :file:`determinants/occ_pattern.irp.f` - - .. code:: fortran - - integer, allocatable :: det_to_occ_pattern (N_det) - - - Returns the index of the occupation pattern for each determinant - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`elec_alpha_num` - * :c:data:`n_det` - * :c:data:`n_int` - * :c:data:`psi_det` - * :c:data:`psi_occ_pattern` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_occ_pattern_hii` - * :c:data:`weight_occ_pattern` - - -.. c:var:: diag_algorithm - - - File : :file:`determinants/determinants.irp.f` - - .. code:: fortran - - character*(64) :: diag_algorithm - - - Diagonalization algorithm (Davidson or Lapack) - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_det` - * :c:data:`n_det_max_full` - * :c:data:`n_states` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ci_electronic_energy` - - -.. c:var:: diagonal_h_matrix_on_psi_det - - - File : :file:`determinants/energy.irp.f` - - .. code:: fortran - - double precision, allocatable :: diagonal_h_matrix_on_psi_det (N_det) - - - Diagonal of the Hamiltonian ordered as psi_det - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`elec_num` - * :c:data:`n_det` - * :c:data:`n_int` - * :c:data:`psi_det` - * :c:data:`ref_bitmask` - * :c:data:`ref_bitmask_energy` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`barycentric_electronic_energy` - - -.. c:var:: double_exc_bitmask - - - File : :file:`determinants/determinants_bitmasks.irp.f` - - .. code:: fortran - - integer(bit_kind), allocatable :: double_exc_bitmask (N_int,4,N_double_exc_bitmasks) - - - double_exc_bitmask(:,1,i) is the bitmask for holes of excitation 1 - - double_exc_bitmask(:,2,i) is the bitmask for particles of excitation 1 - - double_exc_bitmask(:,3,i) is the bitmask for holes of excitation 2 - - double_exc_bitmask(:,4,i) is the bitmask for particles of excitation 2 - - for a given couple of hole/particle excitations i. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`hf_bitmask` - * :c:data:`n_double_exc_bitmasks` - * :c:data:`n_int` - - - -.. c:var:: expected_s2 - - - File : :file:`determinants/s2.irp.f` - - .. code:: fortran - - double precision :: expected_s2 - - - Expected value of |S^2| : S*(S+1) - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`elec_alpha_num` - * :c:data:`elec_beta_num` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ci_electronic_energy` - - -.. c:var:: fock_operator_closed_shell_ref_bitmask - - - File : :file:`determinants/single_excitations.irp.f` - - .. code:: fortran - - double precision, allocatable :: fock_operator_closed_shell_ref_bitmask (mo_num,mo_num) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`full_ijkl_bitmask` - * :c:data:`mo_integrals_map` - * :c:data:`mo_num` - * :c:data:`mo_one_e_integrals` - * :c:data:`mo_two_e_integrals_in_map` - * :c:data:`n_int` - * :c:data:`ref_closed_shell_bitmask` - - - -.. c:var:: fock_wee_closed_shell - - - File : :file:`determinants/mono_excitations_bielec.irp.f` - - .. code:: fortran - - double precision, allocatable :: fock_wee_closed_shell (mo_num,mo_num) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`full_ijkl_bitmask` - * :c:data:`mo_integrals_map` - * :c:data:`mo_num` - * :c:data:`mo_two_e_integrals_in_map` - * :c:data:`n_int` - * :c:data:`ref_closed_shell_bitmask` - - - -.. c:var:: h_apply_buffer_allocated - - - File : :file:`determinants/h_apply.irp.f` - - .. code:: fortran - - logical :: h_apply_buffer_allocated - integer(omp_lock_kind), allocatable :: h_apply_buffer_lock (64,0:nproc-1) - - - Buffer of determinants/coefficients/perturbative energy for H_apply. - Uninitialized. Filled by H_apply subroutines. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_det` - * :c:data:`n_int` - * :c:data:`n_states` - * :c:data:`nproc` - - - -.. c:var:: h_apply_buffer_lock - - - File : :file:`determinants/h_apply.irp.f` - - .. code:: fortran - - logical :: h_apply_buffer_allocated - integer(omp_lock_kind), allocatable :: h_apply_buffer_lock (64,0:nproc-1) - - - Buffer of determinants/coefficients/perturbative energy for H_apply. - Uninitialized. Filled by H_apply subroutines. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_det` - * :c:data:`n_int` - * :c:data:`n_states` - * :c:data:`nproc` - - - -.. c:var:: h_matrix_all_dets - - - File : :file:`determinants/utils.irp.f` - - .. code:: fortran - - double precision, allocatable :: h_matrix_all_dets (N_det,N_det) - - - |H| matrix on the basis of the Slater determinants defined by psi_det - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`big_array_coulomb_integrals` - * :c:data:`big_array_coulomb_integrals` - * :c:data:`mo_integrals_map` - * :c:data:`mo_two_e_integrals_in_map` - * :c:data:`n_det` - * :c:data:`n_int` - * :c:data:`psi_det` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ci_electronic_energy` - - -.. c:var:: h_matrix_cas - - - File : :file:`determinants/psi_cas.irp.f` - - .. code:: fortran - - double precision, allocatable :: h_matrix_cas (N_det_cas,N_det_cas) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`big_array_coulomb_integrals` - * :c:data:`big_array_coulomb_integrals` - * :c:data:`mo_integrals_map` - * :c:data:`mo_two_e_integrals_in_map` - * :c:data:`n_int` - * :c:data:`psi_cas` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_cas_energy` - * :c:data:`psi_coef_cas_diagonalized` - - -.. c:var:: idx_cas - - - File : :file:`determinants/psi_cas.irp.f` - - .. code:: fortran - - integer(bit_kind), allocatable :: psi_cas (N_int,2,psi_det_size) - double precision, allocatable :: psi_cas_coef (psi_det_size,n_states) - integer, allocatable :: idx_cas (psi_det_size) - integer :: n_det_cas - - - |CAS| wave function, defined from the application of the |CAS| bitmask on the - determinants. idx_cas gives the indice of the |CAS| determinant in psi_det. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`cas_bitmask` - * :c:data:`hf_bitmask` - * :c:data:`mpi_master` - * :c:data:`n_cas_bitmask` - * :c:data:`n_det` - * :c:data:`n_int` - * :c:data:`n_states` - * :c:data:`psi_coef` - * :c:data:`psi_det` - * :c:data:`psi_det_size` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`h_matrix_cas` - * :c:data:`psi_cas_energy` - * :c:data:`psi_cas_sorted_bit` - * :c:data:`psi_coef_cas_diagonalized` - * :c:data:`psi_non_cas` - * :c:data:`psi_non_cas_sorted_bit` - - -.. c:var:: idx_non_cas - - - File : :file:`determinants/psi_cas.irp.f` - - .. code:: fortran - - integer(bit_kind), allocatable :: psi_non_cas (N_int,2,psi_det_size) - double precision, allocatable :: psi_non_cas_coef (psi_det_size,n_states) - integer, allocatable :: idx_non_cas (psi_det_size) - integer :: n_det_non_cas - - - Set of determinants which are not part of the |CAS|, defined from the application - of the |CAS| bitmask on the determinants. - idx_non_cas gives the indice of the determinant in psi_det. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_det` - * :c:data:`n_int` - * :c:data:`n_states` - * :c:data:`psi_cas` - * :c:data:`psi_coef` - * :c:data:`psi_det` - * :c:data:`psi_det_size` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_non_cas_sorted_bit` - - -.. c:var:: max_degree_exc - - - File : :file:`determinants/determinants.irp.f` - - .. code:: fortran - - integer :: max_degree_exc - - - Maximum degree of excitation in the wave function with respect to the Hartree-Fock - determinant. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`hf_bitmask` - * :c:data:`n_det` - * :c:data:`n_int` - * :c:data:`psi_det` - - - -.. c:var:: n_det - - - File : :file:`determinants/determinants.irp.f` - - .. code:: fortran - - integer :: n_det - - - Number of determinants in the wave function - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ezfio_filename` - * :c:data:`mo_label` - * :c:data:`mpi_master` - * :c:data:`nproc` - * :c:data:`read_wf` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`barycentric_electronic_energy` - * :c:data:`ci_electronic_energy` - * :c:data:`ci_energy` - * :c:data:`det_alpha_norm` - * :c:data:`det_to_occ_pattern` - * :c:data:`diag_algorithm` - * :c:data:`diagonal_h_matrix_on_psi_det` - * :c:data:`dressed_column_idx` - * :c:data:`dressing_column_h` - * :c:data:`extrapolated_energy` - * :c:data:`h_apply_buffer_allocated` - * :c:data:`h_matrix_all_dets` - * :c:data:`max_degree_exc` - * :c:data:`n_det_generators` - * :c:data:`n_det_selectors` - * :c:data:`one_e_dm_mo_alpha` - * :c:data:`psi_average_norm_contrib` - * :c:data:`psi_bilinear_matrix` - * :c:data:`psi_bilinear_matrix_columns_loc` - * :c:data:`psi_bilinear_matrix_order_reverse` - * :c:data:`psi_bilinear_matrix_order_transp_reverse` - * :c:data:`psi_bilinear_matrix_transp_rows_loc` - * :c:data:`psi_bilinear_matrix_transp_values` - * :c:data:`psi_bilinear_matrix_values` - * :c:data:`psi_cas` - * :c:data:`psi_coef` - * :c:data:`psi_det` - * :c:data:`psi_det_alpha` - * :c:data:`psi_det_alpha_unique` - * :c:data:`psi_det_beta` - * :c:data:`psi_det_beta_unique` - * :c:data:`psi_det_generators` - * :c:data:`psi_det_hii` - * :c:data:`psi_det_sorted` - * :c:data:`psi_det_sorted_bit` - * :c:data:`psi_energy` - * :c:data:`psi_energy_two_e` - * :c:data:`psi_non_cas` - * :c:data:`psi_occ_pattern` - * :c:data:`psi_occ_pattern_hii` - * :c:data:`s2_matrix_all_dets` - * :c:data:`s2_values` - * :c:data:`weight_occ_pattern` - - -.. c:var:: n_det_alpha_unique - - - File : :file:`determinants/spindeterminants.irp.f_template_144` - - .. code:: fortran - - integer(bit_kind), allocatable :: psi_det_alpha_unique (N_int,psi_det_size) - integer :: n_det_alpha_unique - - - Unique :math:`\alpha` determinants - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mpi_master` - * :c:data:`n_det` - * :c:data:`n_int` - * :c:data:`psi_det_alpha` - * :c:data:`psi_det_size` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`det_alpha_norm` - * :c:data:`one_e_dm_mo_alpha` - * :c:data:`psi_bilinear_matrix` - * :c:data:`psi_bilinear_matrix_transp_rows_loc` - * :c:data:`psi_bilinear_matrix_values` - * :c:data:`singles_alpha_csc` - * :c:data:`singles_alpha_csc_idx` - - -.. c:var:: n_det_beta_unique - - - File : :file:`determinants/spindeterminants.irp.f_template_144` - - .. code:: fortran - - integer(bit_kind), allocatable :: psi_det_beta_unique (N_int,psi_det_size) - integer :: n_det_beta_unique - - - Unique :math:`\beta` determinants - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mpi_master` - * :c:data:`n_det` - * :c:data:`n_int` - * :c:data:`psi_det_beta` - * :c:data:`psi_det_size` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`det_alpha_norm` - * :c:data:`one_e_dm_mo_alpha` - * :c:data:`psi_bilinear_matrix` - * :c:data:`psi_bilinear_matrix_columns_loc` - * :c:data:`psi_bilinear_matrix_transp_values` - * :c:data:`psi_bilinear_matrix_values` - * :c:data:`singles_beta_csc` - * :c:data:`singles_beta_csc_idx` - - -.. c:var:: n_det_cas - - - File : :file:`determinants/psi_cas.irp.f` - - .. code:: fortran - - integer(bit_kind), allocatable :: psi_cas (N_int,2,psi_det_size) - double precision, allocatable :: psi_cas_coef (psi_det_size,n_states) - integer, allocatable :: idx_cas (psi_det_size) - integer :: n_det_cas - - - |CAS| wave function, defined from the application of the |CAS| bitmask on the - determinants. idx_cas gives the indice of the |CAS| determinant in psi_det. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`cas_bitmask` - * :c:data:`hf_bitmask` - * :c:data:`mpi_master` - * :c:data:`n_cas_bitmask` - * :c:data:`n_det` - * :c:data:`n_int` - * :c:data:`n_states` - * :c:data:`psi_coef` - * :c:data:`psi_det` - * :c:data:`psi_det_size` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`h_matrix_cas` - * :c:data:`psi_cas_energy` - * :c:data:`psi_cas_sorted_bit` - * :c:data:`psi_coef_cas_diagonalized` - * :c:data:`psi_non_cas` - * :c:data:`psi_non_cas_sorted_bit` - - -.. c:var:: n_det_non_cas - - - File : :file:`determinants/psi_cas.irp.f` - - .. code:: fortran - - integer(bit_kind), allocatable :: psi_non_cas (N_int,2,psi_det_size) - double precision, allocatable :: psi_non_cas_coef (psi_det_size,n_states) - integer, allocatable :: idx_non_cas (psi_det_size) - integer :: n_det_non_cas - - - Set of determinants which are not part of the |CAS|, defined from the application - of the |CAS| bitmask on the determinants. - idx_non_cas gives the indice of the determinant in psi_det. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_det` - * :c:data:`n_int` - * :c:data:`n_states` - * :c:data:`psi_cas` - * :c:data:`psi_coef` - * :c:data:`psi_det` - * :c:data:`psi_det_size` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_non_cas_sorted_bit` - - -.. c:var:: n_double_exc_bitmasks - - - File : :file:`determinants/determinants_bitmasks.irp.f` - - .. code:: fortran - - integer :: n_double_exc_bitmasks - - - Number of double excitation bitmasks - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`double_exc_bitmask` - - -.. c:var:: n_occ_pattern - - - File : :file:`determinants/occ_pattern.irp.f` - - .. code:: fortran - - integer(bit_kind), allocatable :: psi_occ_pattern (N_int,2,psi_det_size) - integer :: n_occ_pattern - - - Array of the occ_patterns present in the wave function. - - psi_occ_pattern(:,1,j) = j-th occ_pattern of the wave function : represents all the single occupations - - psi_occ_pattern(:,2,j) = j-th occ_pattern of the wave function : represents all the double occupations - - The occ patterns are sorted by :c:func:`occ_pattern_search_key` - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`elec_alpha_num` - * :c:data:`n_det` - * :c:data:`n_int` - * :c:data:`psi_det` - * :c:data:`psi_det_size` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`det_to_occ_pattern` - * :c:data:`psi_occ_pattern_hii` - * :c:data:`weight_occ_pattern` - - -.. c:var:: n_single_exc_bitmasks - - - File : :file:`determinants/determinants_bitmasks.irp.f` - - .. code:: fortran - - integer :: n_single_exc_bitmasks - - - Number of single excitation bitmasks - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`single_exc_bitmask` - - -.. c:var:: one_e_dm_ao_alpha - - - File : :file:`determinants/density_matrix.irp.f` - - .. code:: fortran - - double precision, allocatable :: one_e_dm_ao_alpha (ao_num,ao_num) - double precision, allocatable :: one_e_dm_ao_beta (ao_num,ao_num) - - - One body density matrix on the |AO| basis : :math:`\rho_{AO}(\alpha), \rho_{AO}(\beta)` . - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_num` - * :c:data:`mo_coef` - * :c:data:`mo_num` - * :c:data:`one_e_dm_mo_alpha_average` - - - -.. c:var:: one_e_dm_ao_beta - - - File : :file:`determinants/density_matrix.irp.f` - - .. code:: fortran - - double precision, allocatable :: one_e_dm_ao_alpha (ao_num,ao_num) - double precision, allocatable :: one_e_dm_ao_beta (ao_num,ao_num) - - - One body density matrix on the |AO| basis : :math:`\rho_{AO}(\alpha), \rho_{AO}(\beta)` . - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_num` - * :c:data:`mo_coef` - * :c:data:`mo_num` - * :c:data:`one_e_dm_mo_alpha_average` - - - -.. c:var:: one_e_dm_dagger_mo_spin_index - - - File : :file:`determinants/density_matrix.irp.f` - - .. code:: fortran - - double precision, allocatable :: one_e_dm_dagger_mo_spin_index (mo_num,mo_num,N_states,2) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_num` - * :c:data:`n_states` - * :c:data:`one_e_dm_mo_alpha` - - - -.. c:var:: one_e_dm_mo - - - File : :file:`determinants/density_matrix.irp.f` - - .. code:: fortran - - double precision, allocatable :: one_e_dm_mo (mo_num,mo_num) - - - One-body density matrix - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_num` - * :c:data:`one_e_dm_mo_alpha_average` - - - -.. c:var:: one_e_dm_mo_alpha - - - File : :file:`determinants/density_matrix.irp.f` - - .. code:: fortran - - double precision, allocatable :: one_e_dm_mo_alpha (mo_num,mo_num,N_states) - double precision, allocatable :: one_e_dm_mo_beta (mo_num,mo_num,N_states) - - - :math:`\alpha` and :math:`\beta` one-body density matrix for each state - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`elec_alpha_num` - * :c:data:`elec_beta_num` - * :c:data:`mo_num` - * :c:data:`n_det` - * :c:data:`n_int` - * :c:data:`n_states` - * :c:data:`psi_bilinear_matrix_transp_values` - * :c:data:`psi_bilinear_matrix_values` - * :c:data:`psi_det` - * :c:data:`psi_det_alpha_unique` - * :c:data:`psi_det_beta_unique` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`one_e_dm_dagger_mo_spin_index` - * :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:`psi_energy_h_core` - - -.. c:var:: one_e_dm_mo_alpha_average - - - File : :file:`determinants/density_matrix.irp.f` - - .. code:: fortran - - double precision, allocatable :: one_e_dm_mo_alpha_average (mo_num,mo_num) - double precision, allocatable :: one_e_dm_mo_beta_average (mo_num,mo_num) - - - :math:`\alpha` and :math:`\beta` one-body density matrix for each state - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_num` - * :c:data:`n_states` - * :c:data:`one_e_dm_mo_alpha` - * :c:data:`state_average_weight` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`one_e_dm_ao_alpha` - * :c:data:`one_e_dm_mo` - * :c:data:`one_e_spin_density_mo` - - -.. c:var:: one_e_dm_mo_beta - - - File : :file:`determinants/density_matrix.irp.f` - - .. code:: fortran - - double precision, allocatable :: one_e_dm_mo_alpha (mo_num,mo_num,N_states) - double precision, allocatable :: one_e_dm_mo_beta (mo_num,mo_num,N_states) - - - :math:`\alpha` and :math:`\beta` one-body density matrix for each state - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`elec_alpha_num` - * :c:data:`elec_beta_num` - * :c:data:`mo_num` - * :c:data:`n_det` - * :c:data:`n_int` - * :c:data:`n_states` - * :c:data:`psi_bilinear_matrix_transp_values` - * :c:data:`psi_bilinear_matrix_values` - * :c:data:`psi_det` - * :c:data:`psi_det_alpha_unique` - * :c:data:`psi_det_beta_unique` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`one_e_dm_dagger_mo_spin_index` - * :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:`psi_energy_h_core` - - -.. c:var:: one_e_dm_mo_beta_average - - - File : :file:`determinants/density_matrix.irp.f` - - .. code:: fortran - - double precision, allocatable :: one_e_dm_mo_alpha_average (mo_num,mo_num) - double precision, allocatable :: one_e_dm_mo_beta_average (mo_num,mo_num) - - - :math:`\alpha` and :math:`\beta` one-body density matrix for each state - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_num` - * :c:data:`n_states` - * :c:data:`one_e_dm_mo_alpha` - * :c:data:`state_average_weight` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`one_e_dm_ao_alpha` - * :c:data:`one_e_dm_mo` - * :c:data:`one_e_spin_density_mo` - - -.. c:var:: one_e_dm_mo_diff - - - File : :file:`determinants/density_matrix.irp.f` - - .. code:: fortran - - double precision, allocatable :: one_e_dm_mo_diff (mo_num,mo_num,2:N_states) - - - Difference of the one-body density matrix with respect to the ground state - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_num` - * :c:data:`n_states` - * :c:data:`one_e_dm_mo_alpha` - - - -.. c:var:: one_e_dm_mo_spin_index - - - File : :file:`determinants/density_matrix.irp.f` - - .. code:: fortran - - double precision, allocatable :: one_e_dm_mo_spin_index (mo_num,mo_num,N_states,2) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_num` - * :c:data:`n_states` - * :c:data:`one_e_dm_mo_alpha` - - - -.. c:var:: one_e_spin_density_ao - - - File : :file:`determinants/density_matrix.irp.f` - - .. code:: fortran - - double precision, allocatable :: one_e_spin_density_ao (ao_num,ao_num) - - - One body spin density matrix on the |AO| basis : :math:`\rho_{AO}(\alpha) - \rho_{AO}(\beta)` - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_num` - * :c:data:`mo_coef` - * :c:data:`mo_num` - * :c:data:`one_e_spin_density_mo` - - - -.. c:var:: one_e_spin_density_mo - - - File : :file:`determinants/density_matrix.irp.f` - - .. code:: fortran - - double precision, allocatable :: one_e_spin_density_mo (mo_num,mo_num) - - - :math:`\rho(\alpha) - \rho(\beta)` - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_num` - * :c:data:`one_e_dm_mo_alpha_average` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`one_e_spin_density_ao` - - -.. c:var:: psi_average_norm_contrib - - - File : :file:`determinants/determinants.irp.f` - - .. code:: fortran - - double precision, allocatable :: psi_average_norm_contrib (psi_det_size) - - - Contribution of determinants to the state-averaged density. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_det` - * :c:data:`n_states` - * :c:data:`psi_coef` - * :c:data:`psi_det_size` - * :c:data:`state_average_weight` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_det_sorted` - - -.. c:var:: psi_average_norm_contrib_sorted - - - File : :file:`determinants/determinants.irp.f` - - .. code:: fortran - - integer(bit_kind), allocatable :: psi_det_sorted (N_int,2,psi_det_size) - double precision, allocatable :: psi_coef_sorted (psi_det_size,N_states) - double precision, allocatable :: psi_average_norm_contrib_sorted (psi_det_size) - integer, allocatable :: psi_det_sorted_order (psi_det_size) - - - Wave function sorted by determinants contribution to the norm (state-averaged) - - psi_det_sorted_order(i) -> k : index in psi_det - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_det` - * :c:data:`n_int` - * :c:data:`n_states` - * :c:data:`psi_average_norm_contrib` - * :c:data:`psi_coef` - * :c:data:`psi_det` - * :c:data:`psi_det_size` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`n_det_generators` - * :c:data:`n_det_selectors` - * :c:data:`psi_det_generators` - * :c:data:`psi_det_sorted_gen` - * :c:data:`psi_selectors` - - -.. c:var:: psi_bilinear_matrix - - - File : :file:`determinants/spindeterminants.irp.f` - - .. code:: fortran - - double precision, allocatable :: psi_bilinear_matrix (N_det_alpha_unique,N_det_beta_unique,N_states) - - - Coefficient matrix if the wave function is expressed in a bilinear form : - - :math:`D_\alpha^\dagger.C.D_\beta` - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_det` - * :c:data:`n_states` - * :c:data:`psi_bilinear_matrix_values` - * :c:data:`psi_det_alpha_unique` - * :c:data:`psi_det_beta_unique` - - - -.. c:var:: psi_bilinear_matrix_columns - - - File : :file:`determinants/spindeterminants.irp.f` - - .. code:: fortran - - double precision, allocatable :: psi_bilinear_matrix_values (N_det,N_states) - integer, allocatable :: psi_bilinear_matrix_rows (N_det) - integer, allocatable :: psi_bilinear_matrix_columns (N_det) - integer, allocatable :: psi_bilinear_matrix_order (N_det) - - - Sparse coefficient matrix if the wave function is expressed in a bilinear form : - :math:`D_\alpha^\dagger.C.D_\beta` - - Rows are :math:`\alpha` determinants and columns are :math:`\beta` . - - Order refers to psi_det - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_det` - * :c:data:`n_int` - * :c:data:`n_states` - * :c:data:`psi_coef` - * :c:data:`psi_det_sorted_bit` - * :c:data:`psi_det` - * :c:data:`psi_det_alpha_unique` - * :c:data:`psi_det_beta_unique` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`det_alpha_norm` - * :c:data:`one_e_dm_mo_alpha` - * :c:data:`psi_bilinear_matrix` - * :c:data:`psi_bilinear_matrix_columns_loc` - * :c:data:`psi_bilinear_matrix_order_reverse` - * :c:data:`psi_bilinear_matrix_transp_values` - - -.. c:var:: psi_bilinear_matrix_columns_loc - - - File : :file:`determinants/spindeterminants.irp.f` - - .. code:: fortran - - integer, allocatable :: psi_bilinear_matrix_columns_loc (N_det_beta_unique+1) - - - Sparse coefficient matrix if the wave function is expressed in a bilinear form : - - :math:`D_\alpha^\dagger.C.D_\beta` - - Rows are :math:`\alpha` determinants and columns are :math:`\beta` . - - Order refers to :c:data:`psi_det` - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_det` - * :c:data:`psi_bilinear_matrix_values` - * :c:data:`psi_det_beta_unique` - - - -.. c:var:: psi_bilinear_matrix_order - - - File : :file:`determinants/spindeterminants.irp.f` - - .. code:: fortran - - double precision, allocatable :: psi_bilinear_matrix_values (N_det,N_states) - integer, allocatable :: psi_bilinear_matrix_rows (N_det) - integer, allocatable :: psi_bilinear_matrix_columns (N_det) - integer, allocatable :: psi_bilinear_matrix_order (N_det) - - - Sparse coefficient matrix if the wave function is expressed in a bilinear form : - :math:`D_\alpha^\dagger.C.D_\beta` - - Rows are :math:`\alpha` determinants and columns are :math:`\beta` . - - Order refers to psi_det - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_det` - * :c:data:`n_int` - * :c:data:`n_states` - * :c:data:`psi_coef` - * :c:data:`psi_det_sorted_bit` - * :c:data:`psi_det` - * :c:data:`psi_det_alpha_unique` - * :c:data:`psi_det_beta_unique` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`det_alpha_norm` - * :c:data:`one_e_dm_mo_alpha` - * :c:data:`psi_bilinear_matrix` - * :c:data:`psi_bilinear_matrix_columns_loc` - * :c:data:`psi_bilinear_matrix_order_reverse` - * :c:data:`psi_bilinear_matrix_transp_values` - - -.. c:var:: psi_bilinear_matrix_order_reverse - - - File : :file:`determinants/spindeterminants.irp.f` - - .. code:: fortran - - integer, allocatable :: psi_bilinear_matrix_order_reverse (N_det) - - - Order which allows to go from :c:data:`psi_bilinear_matrix` to :c:data:`psi_det` - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_det` - * :c:data:`psi_bilinear_matrix_values` - - - -.. c:var:: psi_bilinear_matrix_order_transp_reverse - - - File : :file:`determinants/spindeterminants.irp.f` - - .. code:: fortran - - integer, allocatable :: psi_bilinear_matrix_order_transp_reverse (N_det) - - - Order which allows to go from :c:data:`psi_bilinear_matrix_order_transp` to - :c:data:`psi_bilinear_matrix` - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_det` - * :c:data:`psi_bilinear_matrix_transp_values` - - - -.. c:var:: psi_bilinear_matrix_rows - - - File : :file:`determinants/spindeterminants.irp.f` - - .. code:: fortran - - double precision, allocatable :: psi_bilinear_matrix_values (N_det,N_states) - integer, allocatable :: psi_bilinear_matrix_rows (N_det) - integer, allocatable :: psi_bilinear_matrix_columns (N_det) - integer, allocatable :: psi_bilinear_matrix_order (N_det) - - - Sparse coefficient matrix if the wave function is expressed in a bilinear form : - :math:`D_\alpha^\dagger.C.D_\beta` - - Rows are :math:`\alpha` determinants and columns are :math:`\beta` . - - Order refers to psi_det - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_det` - * :c:data:`n_int` - * :c:data:`n_states` - * :c:data:`psi_coef` - * :c:data:`psi_det_sorted_bit` - * :c:data:`psi_det` - * :c:data:`psi_det_alpha_unique` - * :c:data:`psi_det_beta_unique` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`det_alpha_norm` - * :c:data:`one_e_dm_mo_alpha` - * :c:data:`psi_bilinear_matrix` - * :c:data:`psi_bilinear_matrix_columns_loc` - * :c:data:`psi_bilinear_matrix_order_reverse` - * :c:data:`psi_bilinear_matrix_transp_values` - - -.. c:var:: psi_bilinear_matrix_transp_columns - - - File : :file:`determinants/spindeterminants.irp.f` - - .. code:: fortran - - double precision, allocatable :: psi_bilinear_matrix_transp_values (N_det,N_states) - integer, allocatable :: psi_bilinear_matrix_transp_rows (N_det) - integer, allocatable :: psi_bilinear_matrix_transp_columns (N_det) - integer, allocatable :: psi_bilinear_matrix_transp_order (N_det) - - - Transpose of :c:data:`psi_bilinear_matrix` - - :math:`D_\beta^\dagger.C^\dagger.D_\alpha` - - Rows are :math:`\alpha` determinants and columns are :math:`\beta` , but the matrix is stored in row major - format. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_det` - * :c:data:`n_states` - * :c:data:`psi_bilinear_matrix_values` - * :c:data:`psi_det_sorted_bit` - * :c:data:`psi_det_beta_unique` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`one_e_dm_mo_alpha` - * :c:data:`psi_bilinear_matrix_order_transp_reverse` - * :c:data:`psi_bilinear_matrix_transp_rows_loc` - - -.. c:var:: psi_bilinear_matrix_transp_order - - - File : :file:`determinants/spindeterminants.irp.f` - - .. code:: fortran - - double precision, allocatable :: psi_bilinear_matrix_transp_values (N_det,N_states) - integer, allocatable :: psi_bilinear_matrix_transp_rows (N_det) - integer, allocatable :: psi_bilinear_matrix_transp_columns (N_det) - integer, allocatable :: psi_bilinear_matrix_transp_order (N_det) - - - Transpose of :c:data:`psi_bilinear_matrix` - - :math:`D_\beta^\dagger.C^\dagger.D_\alpha` - - Rows are :math:`\alpha` determinants and columns are :math:`\beta` , but the matrix is stored in row major - format. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_det` - * :c:data:`n_states` - * :c:data:`psi_bilinear_matrix_values` - * :c:data:`psi_det_sorted_bit` - * :c:data:`psi_det_beta_unique` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`one_e_dm_mo_alpha` - * :c:data:`psi_bilinear_matrix_order_transp_reverse` - * :c:data:`psi_bilinear_matrix_transp_rows_loc` - - -.. c:var:: psi_bilinear_matrix_transp_rows - - - File : :file:`determinants/spindeterminants.irp.f` - - .. code:: fortran - - double precision, allocatable :: psi_bilinear_matrix_transp_values (N_det,N_states) - integer, allocatable :: psi_bilinear_matrix_transp_rows (N_det) - integer, allocatable :: psi_bilinear_matrix_transp_columns (N_det) - integer, allocatable :: psi_bilinear_matrix_transp_order (N_det) - - - Transpose of :c:data:`psi_bilinear_matrix` - - :math:`D_\beta^\dagger.C^\dagger.D_\alpha` - - Rows are :math:`\alpha` determinants and columns are :math:`\beta` , but the matrix is stored in row major - format. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_det` - * :c:data:`n_states` - * :c:data:`psi_bilinear_matrix_values` - * :c:data:`psi_det_sorted_bit` - * :c:data:`psi_det_beta_unique` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`one_e_dm_mo_alpha` - * :c:data:`psi_bilinear_matrix_order_transp_reverse` - * :c:data:`psi_bilinear_matrix_transp_rows_loc` - - -.. c:var:: psi_bilinear_matrix_transp_rows_loc - - - File : :file:`determinants/spindeterminants.irp.f` - - .. code:: fortran - - integer, allocatable :: psi_bilinear_matrix_transp_rows_loc (N_det_alpha_unique+1) - - - Location of the columns in the :c:data:`psi_bilinear_matrix` - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_det` - * :c:data:`psi_bilinear_matrix_transp_values` - * :c:data:`psi_det_alpha_unique` - - - -.. c:var:: psi_bilinear_matrix_transp_values - - - File : :file:`determinants/spindeterminants.irp.f` - - .. code:: fortran - - double precision, allocatable :: psi_bilinear_matrix_transp_values (N_det,N_states) - integer, allocatable :: psi_bilinear_matrix_transp_rows (N_det) - integer, allocatable :: psi_bilinear_matrix_transp_columns (N_det) - integer, allocatable :: psi_bilinear_matrix_transp_order (N_det) - - - Transpose of :c:data:`psi_bilinear_matrix` - - :math:`D_\beta^\dagger.C^\dagger.D_\alpha` - - Rows are :math:`\alpha` determinants and columns are :math:`\beta` , but the matrix is stored in row major - format. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_det` - * :c:data:`n_states` - * :c:data:`psi_bilinear_matrix_values` - * :c:data:`psi_det_sorted_bit` - * :c:data:`psi_det_beta_unique` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`one_e_dm_mo_alpha` - * :c:data:`psi_bilinear_matrix_order_transp_reverse` - * :c:data:`psi_bilinear_matrix_transp_rows_loc` - - -.. c:var:: psi_bilinear_matrix_values - - - File : :file:`determinants/spindeterminants.irp.f` - - .. code:: fortran - - double precision, allocatable :: psi_bilinear_matrix_values (N_det,N_states) - integer, allocatable :: psi_bilinear_matrix_rows (N_det) - integer, allocatable :: psi_bilinear_matrix_columns (N_det) - integer, allocatable :: psi_bilinear_matrix_order (N_det) - - - Sparse coefficient matrix if the wave function is expressed in a bilinear form : - :math:`D_\alpha^\dagger.C.D_\beta` - - Rows are :math:`\alpha` determinants and columns are :math:`\beta` . - - Order refers to psi_det - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_det` - * :c:data:`n_int` - * :c:data:`n_states` - * :c:data:`psi_coef` - * :c:data:`psi_det_sorted_bit` - * :c:data:`psi_det` - * :c:data:`psi_det_alpha_unique` - * :c:data:`psi_det_beta_unique` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`det_alpha_norm` - * :c:data:`one_e_dm_mo_alpha` - * :c:data:`psi_bilinear_matrix` - * :c:data:`psi_bilinear_matrix_columns_loc` - * :c:data:`psi_bilinear_matrix_order_reverse` - * :c:data:`psi_bilinear_matrix_transp_values` - - -.. c:var:: psi_cas - - - File : :file:`determinants/psi_cas.irp.f` - - .. code:: fortran - - integer(bit_kind), allocatable :: psi_cas (N_int,2,psi_det_size) - double precision, allocatable :: psi_cas_coef (psi_det_size,n_states) - integer, allocatable :: idx_cas (psi_det_size) - integer :: n_det_cas - - - |CAS| wave function, defined from the application of the |CAS| bitmask on the - determinants. idx_cas gives the indice of the |CAS| determinant in psi_det. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`cas_bitmask` - * :c:data:`hf_bitmask` - * :c:data:`mpi_master` - * :c:data:`n_cas_bitmask` - * :c:data:`n_det` - * :c:data:`n_int` - * :c:data:`n_states` - * :c:data:`psi_coef` - * :c:data:`psi_det` - * :c:data:`psi_det_size` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`h_matrix_cas` - * :c:data:`psi_cas_energy` - * :c:data:`psi_cas_sorted_bit` - * :c:data:`psi_coef_cas_diagonalized` - * :c:data:`psi_non_cas` - * :c:data:`psi_non_cas_sorted_bit` - - -.. c:var:: psi_cas_coef - - - File : :file:`determinants/psi_cas.irp.f` - - .. code:: fortran - - integer(bit_kind), allocatable :: psi_cas (N_int,2,psi_det_size) - double precision, allocatable :: psi_cas_coef (psi_det_size,n_states) - integer, allocatable :: idx_cas (psi_det_size) - integer :: n_det_cas - - - |CAS| wave function, defined from the application of the |CAS| bitmask on the - determinants. idx_cas gives the indice of the |CAS| determinant in psi_det. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`cas_bitmask` - * :c:data:`hf_bitmask` - * :c:data:`mpi_master` - * :c:data:`n_cas_bitmask` - * :c:data:`n_det` - * :c:data:`n_int` - * :c:data:`n_states` - * :c:data:`psi_coef` - * :c:data:`psi_det` - * :c:data:`psi_det_size` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`h_matrix_cas` - * :c:data:`psi_cas_energy` - * :c:data:`psi_cas_sorted_bit` - * :c:data:`psi_coef_cas_diagonalized` - * :c:data:`psi_non_cas` - * :c:data:`psi_non_cas_sorted_bit` - - -.. c:var:: psi_cas_coef_sorted_bit - - - File : :file:`determinants/psi_cas.irp.f` - - .. code:: fortran - - integer(bit_kind), allocatable :: psi_cas_sorted_bit (N_int,2,psi_det_size) - double precision, allocatable :: psi_cas_coef_sorted_bit (psi_det_size,N_states) - - - |CAS| determinants sorted to accelerate the search of a random determinant in the wave - function. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_int` - * :c:data:`n_states` - * :c:data:`psi_cas` - * :c:data:`psi_det_size` - - - -.. c:var:: psi_cas_energy - - - File : :file:`determinants/psi_cas.irp.f` - - .. code:: fortran - - double precision, allocatable :: psi_cas_energy (N_states) - - - Variational energy of :math:`\Psi_{CAS}` , where :math:`\Psi_{CAS} = \sum_{I \in CAS} \I \rangle \langle I | \Psi \rangle` . - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`h_matrix_cas` - * :c:data:`n_states` - * :c:data:`psi_cas` - - - -.. c:var:: psi_cas_energy_diagonalized - - - File : :file:`determinants/psi_cas.irp.f` - - .. code:: fortran - - double precision, allocatable :: psi_coef_cas_diagonalized (N_det_cas,N_states) - double precision, allocatable :: psi_cas_energy_diagonalized (N_states) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`h_matrix_cas` - * :c:data:`n_states` - * :c:data:`psi_cas` - - - -.. c:var:: psi_cas_sorted_bit - - - File : :file:`determinants/psi_cas.irp.f` - - .. code:: fortran - - integer(bit_kind), allocatable :: psi_cas_sorted_bit (N_int,2,psi_det_size) - double precision, allocatable :: psi_cas_coef_sorted_bit (psi_det_size,N_states) - - - |CAS| determinants sorted to accelerate the search of a random determinant in the wave - function. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_int` - * :c:data:`n_states` - * :c:data:`psi_cas` - * :c:data:`psi_det_size` - - - -.. c:var:: psi_coef - - - File : :file:`determinants/determinants.irp.f` - - .. code:: fortran - - double precision, allocatable :: psi_coef (psi_det_size,N_states) - - - The wave function coefficients. Initialized with Hartree-Fock if the |EZFIO| file - is empty. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ezfio_filename` - * :c:data:`mo_label` - * :c:data:`mpi_master` - * :c:data:`n_det` - * :c:data:`n_states` - * :c:data:`psi_det_size` - * :c:data:`read_wf` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`barycentric_electronic_energy` - * :c:data:`c0_weight` - * :c:data:`ci_electronic_energy` - * :c:data:`dressed_column_idx` - * :c:data:`psi_average_norm_contrib` - * :c:data:`psi_bilinear_matrix_values` - * :c:data:`psi_cas` - * :c:data:`psi_coef_max` - * :c:data:`psi_det_sorted` - * :c:data:`psi_det_sorted_bit` - * :c:data:`psi_energy` - * :c:data:`psi_energy_two_e` - * :c:data:`psi_non_cas` - * :c:data:`s2_values` - * :c:data:`weight_occ_pattern` - - -.. c:var:: psi_coef_cas_diagonalized - - - File : :file:`determinants/psi_cas.irp.f` - - .. code:: fortran - - double precision, allocatable :: psi_coef_cas_diagonalized (N_det_cas,N_states) - double precision, allocatable :: psi_cas_energy_diagonalized (N_states) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`h_matrix_cas` - * :c:data:`n_states` - * :c:data:`psi_cas` - - - -.. c:var:: psi_coef_max - - - File : :file:`determinants/determinants.irp.f` - - .. code:: fortran - - double precision, allocatable :: psi_coef_max (N_states) - double precision, allocatable :: psi_coef_min (N_states) - double precision, allocatable :: abs_psi_coef_max (N_states) - double precision, allocatable :: abs_psi_coef_min (N_states) - - - Max and min values of the coefficients - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mpi_master` - * :c:data:`n_states` - * :c:data:`psi_coef` - - - -.. c:var:: psi_coef_min - - - File : :file:`determinants/determinants.irp.f` - - .. code:: fortran - - double precision, allocatable :: psi_coef_max (N_states) - double precision, allocatable :: psi_coef_min (N_states) - double precision, allocatable :: abs_psi_coef_max (N_states) - double precision, allocatable :: abs_psi_coef_min (N_states) - - - Max and min values of the coefficients - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mpi_master` - * :c:data:`n_states` - * :c:data:`psi_coef` - - - -.. c:var:: psi_coef_sorted - - - File : :file:`determinants/determinants.irp.f` - - .. code:: fortran - - integer(bit_kind), allocatable :: psi_det_sorted (N_int,2,psi_det_size) - double precision, allocatable :: psi_coef_sorted (psi_det_size,N_states) - double precision, allocatable :: psi_average_norm_contrib_sorted (psi_det_size) - integer, allocatable :: psi_det_sorted_order (psi_det_size) - - - Wave function sorted by determinants contribution to the norm (state-averaged) - - psi_det_sorted_order(i) -> k : index in psi_det - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_det` - * :c:data:`n_int` - * :c:data:`n_states` - * :c:data:`psi_average_norm_contrib` - * :c:data:`psi_coef` - * :c:data:`psi_det` - * :c:data:`psi_det_size` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`n_det_generators` - * :c:data:`n_det_selectors` - * :c:data:`psi_det_generators` - * :c:data:`psi_det_sorted_gen` - * :c:data:`psi_selectors` - - -.. c:var:: psi_coef_sorted_bit - - - File : :file:`determinants/determinants.irp.f` - - .. code:: fortran - - integer(bit_kind), allocatable :: psi_det_sorted_bit (N_int,2,psi_det_size) - double precision, allocatable :: psi_coef_sorted_bit (psi_det_size,N_states) - - - Determinants on which we apply :math:`\langle i|H|psi \rangle` for perturbation. - They are sorted by determinants interpreted as integers. Useful - to accelerate the search of a random determinant in the wave - function. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_det` - * :c:data:`n_int` - * :c:data:`n_states` - * :c:data:`psi_coef` - * :c:data:`psi_det` - * :c:data:`psi_det_size` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_bilinear_matrix_transp_values` - * :c:data:`psi_bilinear_matrix_values` - - -.. c:var:: psi_det - - - File : :file:`determinants/determinants.irp.f` - - .. code:: fortran - - integer(bit_kind), allocatable :: psi_det (N_int,2,psi_det_size) - - - The determinants of the wave function. Initialized with Hartree-Fock if the |EZFIO| file - is empty. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ezfio_filename` - * :c:data:`hf_bitmask` - * :c:data:`mo_coef` - * :c:data:`mo_label` - * :c:data:`mpi_master` - * :c:data:`n_det` - * :c:data:`n_int` - * :c:data:`psi_det_size` - * :c:data:`read_wf` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ci_electronic_energy` - * :c:data:`det_to_occ_pattern` - * :c:data:`diagonal_h_matrix_on_psi_det` - * :c:data:`h_matrix_all_dets` - * :c:data:`max_degree_exc` - * :c:data:`one_e_dm_mo_alpha` - * :c:data:`psi_bilinear_matrix_values` - * :c:data:`psi_cas` - * :c:data:`psi_det_alpha` - * :c:data:`psi_det_beta` - * :c:data:`psi_det_hii` - * :c:data:`psi_det_sorted` - * :c:data:`psi_det_sorted_bit` - * :c:data:`psi_energy` - * :c:data:`psi_energy_two_e` - * :c:data:`psi_non_cas` - * :c:data:`psi_occ_pattern` - * :c:data:`s2_matrix_all_dets` - * :c:data:`s2_values` - - -.. c:var:: psi_det_alpha - - - File : :file:`determinants/spindeterminants.irp.f` - - .. code:: fortran - - integer(bit_kind), allocatable :: psi_det_alpha (N_int,psi_det_size) - - - List of :math:`\alpha` determinants of psi_det - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_det` - * :c:data:`n_int` - * :c:data:`psi_det` - * :c:data:`psi_det_size` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_det_alpha_unique` - - -.. c:var:: psi_det_alpha_unique - - - File : :file:`determinants/spindeterminants.irp.f_template_144` - - .. code:: fortran - - integer(bit_kind), allocatable :: psi_det_alpha_unique (N_int,psi_det_size) - integer :: n_det_alpha_unique - - - Unique :math:`\alpha` determinants - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mpi_master` - * :c:data:`n_det` - * :c:data:`n_int` - * :c:data:`psi_det_alpha` - * :c:data:`psi_det_size` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`det_alpha_norm` - * :c:data:`one_e_dm_mo_alpha` - * :c:data:`psi_bilinear_matrix` - * :c:data:`psi_bilinear_matrix_transp_rows_loc` - * :c:data:`psi_bilinear_matrix_values` - * :c:data:`singles_alpha_csc` - * :c:data:`singles_alpha_csc_idx` - - -.. c:var:: psi_det_beta - - - File : :file:`determinants/spindeterminants.irp.f` - - .. code:: fortran - - integer(bit_kind), allocatable :: psi_det_beta (N_int,psi_det_size) - - - List of :math:`\beta` determinants of psi_det - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_det` - * :c:data:`n_int` - * :c:data:`psi_det` - * :c:data:`psi_det_size` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_det_beta_unique` - - -.. c:var:: psi_det_beta_unique - - - File : :file:`determinants/spindeterminants.irp.f_template_144` - - .. code:: fortran - - integer(bit_kind), allocatable :: psi_det_beta_unique (N_int,psi_det_size) - integer :: n_det_beta_unique - - - Unique :math:`\beta` determinants - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mpi_master` - * :c:data:`n_det` - * :c:data:`n_int` - * :c:data:`psi_det_beta` - * :c:data:`psi_det_size` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`det_alpha_norm` - * :c:data:`one_e_dm_mo_alpha` - * :c:data:`psi_bilinear_matrix` - * :c:data:`psi_bilinear_matrix_columns_loc` - * :c:data:`psi_bilinear_matrix_transp_values` - * :c:data:`psi_bilinear_matrix_values` - * :c:data:`singles_beta_csc` - * :c:data:`singles_beta_csc_idx` - - -.. c:var:: psi_det_hii - - - File : :file:`determinants/determinants.irp.f` - - .. code:: fortran - - double precision, allocatable :: psi_det_hii (N_det) - - - :math:`\langle i|h|i \rangle` for all determinants. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`elec_num` - * :c:data:`n_det` - * :c:data:`n_int` - * :c:data:`psi_det` - * :c:data:`ref_bitmask` - * :c:data:`ref_bitmask_energy` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_occ_pattern_hii` - - -.. c:var:: psi_det_size - - - File : :file:`determinants/determinants.irp.f` - - .. code:: fortran - - integer :: psi_det_size - - - Size of the psi_det and psi_coef arrays - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ezfio_filename` - * :c:data:`mpi_master` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_average_norm_contrib` - * :c:data:`psi_cas` - * :c:data:`psi_cas_sorted_bit` - * :c:data:`psi_coef` - * :c:data:`psi_det` - * :c:data:`psi_det_alpha` - * :c:data:`psi_det_alpha_unique` - * :c:data:`psi_det_beta` - * :c:data:`psi_det_beta_unique` - * :c:data:`psi_det_generators` - * :c:data:`psi_det_sorted` - * :c:data:`psi_det_sorted_bit` - * :c:data:`psi_det_sorted_gen` - * :c:data:`psi_energy` - * :c:data:`psi_energy_two_e` - * :c:data:`psi_non_cas` - * :c:data:`psi_non_cas_sorted_bit` - * :c:data:`psi_occ_pattern` - * :c:data:`psi_selectors_size` - * :c:data:`s2_values` - - -.. c:var:: psi_det_sorted - - - File : :file:`determinants/determinants.irp.f` - - .. code:: fortran - - integer(bit_kind), allocatable :: psi_det_sorted (N_int,2,psi_det_size) - double precision, allocatable :: psi_coef_sorted (psi_det_size,N_states) - double precision, allocatable :: psi_average_norm_contrib_sorted (psi_det_size) - integer, allocatable :: psi_det_sorted_order (psi_det_size) - - - Wave function sorted by determinants contribution to the norm (state-averaged) - - psi_det_sorted_order(i) -> k : index in psi_det - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_det` - * :c:data:`n_int` - * :c:data:`n_states` - * :c:data:`psi_average_norm_contrib` - * :c:data:`psi_coef` - * :c:data:`psi_det` - * :c:data:`psi_det_size` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`n_det_generators` - * :c:data:`n_det_selectors` - * :c:data:`psi_det_generators` - * :c:data:`psi_det_sorted_gen` - * :c:data:`psi_selectors` - - -.. c:var:: psi_det_sorted_bit - - - File : :file:`determinants/determinants.irp.f` - - .. code:: fortran - - integer(bit_kind), allocatable :: psi_det_sorted_bit (N_int,2,psi_det_size) - double precision, allocatable :: psi_coef_sorted_bit (psi_det_size,N_states) - - - Determinants on which we apply :math:`\langle i|H|psi \rangle` for perturbation. - They are sorted by determinants interpreted as integers. Useful - to accelerate the search of a random determinant in the wave - function. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_det` - * :c:data:`n_int` - * :c:data:`n_states` - * :c:data:`psi_coef` - * :c:data:`psi_det` - * :c:data:`psi_det_size` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_bilinear_matrix_transp_values` - * :c:data:`psi_bilinear_matrix_values` - - -.. c:var:: psi_det_sorted_order - - - File : :file:`determinants/determinants.irp.f` - - .. code:: fortran - - integer(bit_kind), allocatable :: psi_det_sorted (N_int,2,psi_det_size) - double precision, allocatable :: psi_coef_sorted (psi_det_size,N_states) - double precision, allocatable :: psi_average_norm_contrib_sorted (psi_det_size) - integer, allocatable :: psi_det_sorted_order (psi_det_size) - - - Wave function sorted by determinants contribution to the norm (state-averaged) - - psi_det_sorted_order(i) -> k : index in psi_det - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_det` - * :c:data:`n_int` - * :c:data:`n_states` - * :c:data:`psi_average_norm_contrib` - * :c:data:`psi_coef` - * :c:data:`psi_det` - * :c:data:`psi_det_size` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`n_det_generators` - * :c:data:`n_det_selectors` - * :c:data:`psi_det_generators` - * :c:data:`psi_det_sorted_gen` - * :c:data:`psi_selectors` - - -.. c:var:: psi_energy_h_core - - - File : :file:`determinants/psi_energy_mono_elec.irp.f` - - .. code:: fortran - - double precision, allocatable :: psi_energy_h_core (N_states) - - - psi_energy_h_core = :math:`\langle \Psi | h_{core} |\Psi \rangle` - - computed using the :c:data:`one_e_dm_mo_alpha` + - :c:data:`one_e_dm_mo_beta` and :c:data:`mo_one_e_integrals` - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`elec_alpha_num` - * :c:data:`elec_beta_num` - * :c:data:`mo_num` - * :c:data:`mo_one_e_integrals` - * :c:data:`n_states` - * :c:data:`one_e_dm_mo_alpha` - - - -.. c:var:: psi_non_cas - - - File : :file:`determinants/psi_cas.irp.f` - - .. code:: fortran - - integer(bit_kind), allocatable :: psi_non_cas (N_int,2,psi_det_size) - double precision, allocatable :: psi_non_cas_coef (psi_det_size,n_states) - integer, allocatable :: idx_non_cas (psi_det_size) - integer :: n_det_non_cas - - - Set of determinants which are not part of the |CAS|, defined from the application - of the |CAS| bitmask on the determinants. - idx_non_cas gives the indice of the determinant in psi_det. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_det` - * :c:data:`n_int` - * :c:data:`n_states` - * :c:data:`psi_cas` - * :c:data:`psi_coef` - * :c:data:`psi_det` - * :c:data:`psi_det_size` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_non_cas_sorted_bit` - - -.. c:var:: psi_non_cas_coef - - - File : :file:`determinants/psi_cas.irp.f` - - .. code:: fortran - - integer(bit_kind), allocatable :: psi_non_cas (N_int,2,psi_det_size) - double precision, allocatable :: psi_non_cas_coef (psi_det_size,n_states) - integer, allocatable :: idx_non_cas (psi_det_size) - integer :: n_det_non_cas - - - Set of determinants which are not part of the |CAS|, defined from the application - of the |CAS| bitmask on the determinants. - idx_non_cas gives the indice of the determinant in psi_det. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_det` - * :c:data:`n_int` - * :c:data:`n_states` - * :c:data:`psi_cas` - * :c:data:`psi_coef` - * :c:data:`psi_det` - * :c:data:`psi_det_size` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_non_cas_sorted_bit` - - -.. c:var:: psi_non_cas_coef_sorted_bit - - - File : :file:`determinants/psi_cas.irp.f` - - .. code:: fortran - - integer(bit_kind), allocatable :: psi_non_cas_sorted_bit (N_int,2,psi_det_size) - double precision, allocatable :: psi_non_cas_coef_sorted_bit (psi_det_size,N_states) - - - |CAS| determinants sorted to accelerate the search of a random determinant in the wave - function. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_int` - * :c:data:`n_states` - * :c:data:`psi_cas` - * :c:data:`psi_det_size` - * :c:data:`psi_non_cas` - - - -.. c:var:: psi_non_cas_sorted_bit - - - File : :file:`determinants/psi_cas.irp.f` - - .. code:: fortran - - integer(bit_kind), allocatable :: psi_non_cas_sorted_bit (N_int,2,psi_det_size) - double precision, allocatable :: psi_non_cas_coef_sorted_bit (psi_det_size,N_states) - - - |CAS| determinants sorted to accelerate the search of a random determinant in the wave - function. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_int` - * :c:data:`n_states` - * :c:data:`psi_cas` - * :c:data:`psi_det_size` - * :c:data:`psi_non_cas` - - - -.. c:var:: psi_occ_pattern - - - File : :file:`determinants/occ_pattern.irp.f` - - .. code:: fortran - - integer(bit_kind), allocatable :: psi_occ_pattern (N_int,2,psi_det_size) - integer :: n_occ_pattern - - - Array of the occ_patterns present in the wave function. - - psi_occ_pattern(:,1,j) = j-th occ_pattern of the wave function : represents all the single occupations - - psi_occ_pattern(:,2,j) = j-th occ_pattern of the wave function : represents all the double occupations - - The occ patterns are sorted by :c:func:`occ_pattern_search_key` - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`elec_alpha_num` - * :c:data:`n_det` - * :c:data:`n_int` - * :c:data:`psi_det` - * :c:data:`psi_det_size` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`det_to_occ_pattern` - * :c:data:`psi_occ_pattern_hii` - * :c:data:`weight_occ_pattern` - - -.. c:var:: psi_occ_pattern_hii - - - File : :file:`determinants/occ_pattern.irp.f` - - .. code:: fortran - - double precision, allocatable :: psi_occ_pattern_hii (N_occ_pattern) - - - :math:`\langle I|H|I \rangle` where :math:`|I\rangle` is an occupation pattern. - This is the minimum :math:`H_{ii}` , where the :math:`|i\rangle` are the - determinants of :math:`|I\rangle` . - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`det_to_occ_pattern` - * :c:data:`n_det` - * :c:data:`psi_det_hii` - * :c:data:`psi_occ_pattern` - - - -.. c:var:: ref_bitmask_e_n_energy - - - File : :file:`determinants/ref_bitmask.irp.f` - - .. code:: fortran - - double precision :: ref_bitmask_energy - double precision :: ref_bitmask_one_e_energy - double precision :: ref_bitmask_kinetic_energy - double precision :: ref_bitmask_e_n_energy - double precision :: ref_bitmask_two_e_energy - - - Energy of the reference bitmask used in Slater rules - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`elec_alpha_num` - * :c:data:`elec_beta_num` - * :c:data:`mo_integrals_n_e` - * :c:data:`mo_kinetic_integrals` - * :c:data:`mo_one_e_integrals` - * :c:data:`mo_two_e_integrals_jj` - * :c:data:`n_int` - * :c:data:`ref_bitmask` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`coef_hf_selector` - * :c:data:`diagonal_h_matrix_on_psi_det` - * :c:data:`psi_det_hii` - * :c:data:`psi_selectors_diag_h_mat` - - -.. c:var:: ref_bitmask_energy - - - File : :file:`determinants/ref_bitmask.irp.f` - - .. code:: fortran - - double precision :: ref_bitmask_energy - double precision :: ref_bitmask_one_e_energy - double precision :: ref_bitmask_kinetic_energy - double precision :: ref_bitmask_e_n_energy - double precision :: ref_bitmask_two_e_energy - - - Energy of the reference bitmask used in Slater rules - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`elec_alpha_num` - * :c:data:`elec_beta_num` - * :c:data:`mo_integrals_n_e` - * :c:data:`mo_kinetic_integrals` - * :c:data:`mo_one_e_integrals` - * :c:data:`mo_two_e_integrals_jj` - * :c:data:`n_int` - * :c:data:`ref_bitmask` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`coef_hf_selector` - * :c:data:`diagonal_h_matrix_on_psi_det` - * :c:data:`psi_det_hii` - * :c:data:`psi_selectors_diag_h_mat` - - -.. c:var:: ref_bitmask_kinetic_energy - - - File : :file:`determinants/ref_bitmask.irp.f` - - .. code:: fortran - - double precision :: ref_bitmask_energy - double precision :: ref_bitmask_one_e_energy - double precision :: ref_bitmask_kinetic_energy - double precision :: ref_bitmask_e_n_energy - double precision :: ref_bitmask_two_e_energy - - - Energy of the reference bitmask used in Slater rules - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`elec_alpha_num` - * :c:data:`elec_beta_num` - * :c:data:`mo_integrals_n_e` - * :c:data:`mo_kinetic_integrals` - * :c:data:`mo_one_e_integrals` - * :c:data:`mo_two_e_integrals_jj` - * :c:data:`n_int` - * :c:data:`ref_bitmask` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`coef_hf_selector` - * :c:data:`diagonal_h_matrix_on_psi_det` - * :c:data:`psi_det_hii` - * :c:data:`psi_selectors_diag_h_mat` - - -.. c:var:: ref_bitmask_one_e_energy - - - File : :file:`determinants/ref_bitmask.irp.f` - - .. code:: fortran - - double precision :: ref_bitmask_energy - double precision :: ref_bitmask_one_e_energy - double precision :: ref_bitmask_kinetic_energy - double precision :: ref_bitmask_e_n_energy - double precision :: ref_bitmask_two_e_energy - - - Energy of the reference bitmask used in Slater rules - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`elec_alpha_num` - * :c:data:`elec_beta_num` - * :c:data:`mo_integrals_n_e` - * :c:data:`mo_kinetic_integrals` - * :c:data:`mo_one_e_integrals` - * :c:data:`mo_two_e_integrals_jj` - * :c:data:`n_int` - * :c:data:`ref_bitmask` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`coef_hf_selector` - * :c:data:`diagonal_h_matrix_on_psi_det` - * :c:data:`psi_det_hii` - * :c:data:`psi_selectors_diag_h_mat` - - -.. c:var:: ref_bitmask_two_e_energy - - - File : :file:`determinants/ref_bitmask.irp.f` - - .. code:: fortran - - double precision :: ref_bitmask_energy - double precision :: ref_bitmask_one_e_energy - double precision :: ref_bitmask_kinetic_energy - double precision :: ref_bitmask_e_n_energy - double precision :: ref_bitmask_two_e_energy - - - Energy of the reference bitmask used in Slater rules - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`elec_alpha_num` - * :c:data:`elec_beta_num` - * :c:data:`mo_integrals_n_e` - * :c:data:`mo_kinetic_integrals` - * :c:data:`mo_one_e_integrals` - * :c:data:`mo_two_e_integrals_jj` - * :c:data:`n_int` - * :c:data:`ref_bitmask` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`coef_hf_selector` - * :c:data:`diagonal_h_matrix_on_psi_det` - * :c:data:`psi_det_hii` - * :c:data:`psi_selectors_diag_h_mat` - - -.. c:var:: ref_closed_shell_bitmask - - - File : :file:`determinants/single_excitations.irp.f` - - .. code:: fortran - - integer(bit_kind), allocatable :: ref_closed_shell_bitmask (N_int,2) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`elec_alpha_num` - * :c:data:`elec_beta_num` - * :c:data:`n_int` - * :c:data:`ref_bitmask` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`fock_operator_closed_shell_ref_bitmask` - * :c:data:`fock_wee_closed_shell` - - -.. c:var:: s2_matrix_all_dets - - - File : :file:`determinants/utils.irp.f` - - .. code:: fortran - - double precision, allocatable :: s2_matrix_all_dets (N_det,N_det) - - - |S^2| matrix on the basis of the Slater determinants defined by psi_det - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_det` - * :c:data:`n_int` - * :c:data:`psi_det` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ci_electronic_energy` - - -.. c:var:: s2_values - - - File : :file:`determinants/s2.irp.f` - - .. code:: fortran - - double precision, allocatable :: s2_values (N_states) - - - array of the averaged values of the S^2 operator on the various states - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_det` - * :c:data:`n_int` - * :c:data:`n_states` - * :c:data:`psi_coef` - * :c:data:`psi_det` - * :c:data:`psi_det_size` - * :c:data:`s_z` - - - -.. c:var:: s_z - - - File : :file:`determinants/s2.irp.f` - - .. code:: fortran - - double precision :: s_z - double precision :: s_z2_sz - - - z component of the Spin - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`elec_alpha_num` - * :c:data:`elec_beta_num` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ci_electronic_energy` - * :c:data:`s2_values` - - -.. c:var:: s_z2_sz - - - File : :file:`determinants/s2.irp.f` - - .. code:: fortran - - double precision :: s_z - double precision :: s_z2_sz - - - z component of the Spin - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`elec_alpha_num` - * :c:data:`elec_beta_num` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ci_electronic_energy` - * :c:data:`s2_values` - - -.. c:var:: single_exc_bitmask - - - File : :file:`determinants/determinants_bitmasks.irp.f` - - .. code:: fortran - - integer(bit_kind), allocatable :: single_exc_bitmask (N_int,2,N_single_exc_bitmasks) - - - single_exc_bitmask(:,1,i) is the bitmask for holes - - single_exc_bitmask(:,2,i) is the bitmask for particles - - for a given couple of hole/particle excitations i. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`hf_bitmask` - * :c:data:`n_int` - * :c:data:`n_single_exc_bitmasks` - - - -.. c:var:: singles_alpha_csc - - - File : :file:`determinants/spindeterminants.irp.f` - - .. code:: fortran - - integer, allocatable :: singles_alpha_csc (singles_alpha_csc_size) - - - Indices of all single excitations - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_int` - * :c:data:`psi_det_alpha_unique` - * :c:data:`singles_alpha_csc_idx` - - - -.. c:var:: singles_alpha_csc_idx - - - File : :file:`determinants/spindeterminants.irp.f` - - .. code:: fortran - - integer*8, allocatable :: singles_alpha_csc_idx (N_det_alpha_unique+1) - integer*8 :: singles_alpha_csc_size - - - singles_alpha_csc_size : Dimension of the :c:data:`singles_alpha_csc` array - - singles_alpha_csc_idx : Index where the single excitations of determinant i start - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`elec_alpha_num` - * :c:data:`mo_num` - * :c:data:`n_int` - * :c:data:`psi_det_alpha_unique` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`singles_alpha_csc` - - -.. c:var:: singles_alpha_csc_size - - - File : :file:`determinants/spindeterminants.irp.f` - - .. code:: fortran - - integer*8, allocatable :: singles_alpha_csc_idx (N_det_alpha_unique+1) - integer*8 :: singles_alpha_csc_size - - - singles_alpha_csc_size : Dimension of the :c:data:`singles_alpha_csc` array - - singles_alpha_csc_idx : Index where the single excitations of determinant i start - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`elec_alpha_num` - * :c:data:`mo_num` - * :c:data:`n_int` - * :c:data:`psi_det_alpha_unique` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`singles_alpha_csc` - - -.. c:var:: singles_beta_csc - - - File : :file:`determinants/spindeterminants.irp.f` - - .. code:: fortran - - integer, allocatable :: singles_beta_csc (singles_beta_csc_size) - - - Indices of all single excitations - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_int` - * :c:data:`psi_det_beta_unique` - * :c:data:`singles_beta_csc_idx` - - - -.. c:var:: singles_beta_csc_idx - - - File : :file:`determinants/spindeterminants.irp.f` - - .. code:: fortran - - integer*8, allocatable :: singles_beta_csc_idx (N_det_beta_unique+1) - integer*8 :: singles_beta_csc_size - - - singles_beta_csc_size : Dimension of the :c:data:`singles_beta_csc` array - - singles_beta_csc_idx : Index where the single excitations of determinant i start - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`elec_beta_num` - * :c:data:`mo_num` - * :c:data:`n_int` - * :c:data:`psi_det_beta_unique` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`singles_beta_csc` - - -.. c:var:: singles_beta_csc_size - - - File : :file:`determinants/spindeterminants.irp.f` - - .. code:: fortran - - integer*8, allocatable :: singles_beta_csc_idx (N_det_beta_unique+1) - integer*8 :: singles_beta_csc_size - - - singles_beta_csc_size : Dimension of the :c:data:`singles_beta_csc` array - - singles_beta_csc_idx : Index where the single excitations of determinant i start - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`elec_beta_num` - * :c:data:`mo_num` - * :c:data:`n_int` - * :c:data:`psi_det_beta_unique` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`singles_beta_csc` - - -.. c:var:: state_average_weight - - - File : :file:`determinants/density_matrix.irp.f` - - .. code:: fortran - - double precision, allocatable :: state_average_weight (N_states) - - - Weights in the state-average calculation of the density matrix - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`c0_weight` - * :c:data:`n_states` - * :c:data:`used_weight` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`det_alpha_norm` - * :c:data:`one_e_dm_mo_alpha_average` - * :c:data:`psi_average_norm_contrib` - - -.. c:var:: weight_occ_pattern - - - File : :file:`determinants/occ_pattern.irp.f` - - .. code:: fortran - - double precision, allocatable :: weight_occ_pattern (N_occ_pattern,N_states) - - - Weight of the occupation patterns in the wave function - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`det_to_occ_pattern` - * :c:data:`n_det` - * :c:data:`n_states` - * :c:data:`psi_coef` - * :c:data:`psi_occ_pattern` - - - - -Subroutines / functions ------------------------ - -.. c:function:: a_operator: - - - File : :file:`determinants/slater_rules.irp.f` - - .. code:: fortran - - subroutine a_operator(iorb,ispin,key,hjj,Nint,na,nb) - - - Needed for :c:func:`diag_H_mat_elem`. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_two_e_integrals_jj` - * :c:data:`mo_one_e_integrals` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`diag_h_mat_elem` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`bitstring_to_list_ab` - - -.. c:function:: a_operator_two_e: - - - File : :file:`determinants/slater_rules_wee_mono.irp.f` - - .. code:: fortran - - subroutine a_operator_two_e(iorb,ispin,key,hjj,Nint,na,nb) - - - Needed for :c:func:`diag_Wee_mat_elem`. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_two_e_integrals_jj` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`diag_wee_mat_elem` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`bitstring_to_list_ab` - - -.. c:function:: ac_operator: - - - File : :file:`determinants/slater_rules.irp.f` - - .. code:: fortran - - subroutine ac_operator(iorb,ispin,key,hjj,Nint,na,nb) - - - Needed for :c:func:`diag_H_mat_elem`. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_two_e_integrals_jj` - * :c:data:`mo_one_e_integrals` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`diag_h_mat_elem` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`bitstring_to_list_ab` - - -.. c:function:: ac_operator_two_e: - - - File : :file:`determinants/slater_rules_wee_mono.irp.f` - - .. code:: fortran - - subroutine ac_operator_two_e(iorb,ispin,key,hjj,Nint,na,nb) - - - Needed for :c:func:`diag_Wee_mat_elem`. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_two_e_integrals_jj` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`diag_wee_mat_elem` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`bitstring_to_list_ab` - - -.. c:function:: apply_excitation: - - - File : :file:`determinants/determinants.irp.f` - - .. code:: fortran - - subroutine apply_excitation(det, exc, res, ok, Nint) - - - - -.. c:function:: apply_hole: - - - File : :file:`determinants/determinants.irp.f` - - .. code:: fortran - - subroutine apply_hole(det, s1, h1, res, ok, Nint) - - - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`select_singles_and_doubles` - - -.. c:function:: apply_holes: - - - File : :file:`determinants/determinants.irp.f` - - .. code:: fortran - - subroutine apply_holes(det, s1, h1, s2, h2, res, ok, Nint) - - - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`fill_buffer_double` - - -.. c:function:: apply_particle: - - - File : :file:`determinants/determinants.irp.f` - - .. code:: fortran - - subroutine apply_particle(det, s1, p1, res, ok, Nint) - - - - -.. c:function:: apply_particles: - - - File : :file:`determinants/determinants.irp.f` - - .. code:: fortran - - subroutine apply_particles(det, s1, p1, s2, p2, res, ok, Nint) - - - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`fill_buffer_double` - * :c:func:`get_d0` - * :c:func:`get_d1` - - -.. c:function:: bitstring_to_list_ab: - - - File : :file:`determinants/slater_rules.irp.f` - - .. code:: fortran - - subroutine bitstring_to_list_ab( string, list, n_elements, Nint) - - - Gives the inidices(+1) of the bits set to 1 in the bit string - For alpha/beta determinants. - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`a_operator` - * :c:func:`a_operator_two_e` - * :c:func:`ac_operator` - * :c:func:`ac_operator_two_e` - * :c:func:`build_fock_tmp` - * :c:func:`diag_h_mat_elem` - * :c:func:`diag_h_mat_elem_one_e` - * :c:func:`diag_wee_mat_elem` - * :c:func:`example_determinants` - * :c:data:`fock_operator_closed_shell_ref_bitmask` - * :c:data:`fock_wee_closed_shell` - * :c:func:`get_mono_excitation_from_fock` - * :c:func:`get_occupation_from_dets` - * :c:func:`i_h_j` - * :c:func:`i_h_j_s2` - * :c:func:`i_h_j_two_e` - * :c:func:`i_h_j_verbose` - * :c:func:`mono_excitation_wee` - * :c:data:`one_e_dm_mo_alpha` - * :c:data:`ref_closed_shell_bitmask` - * :c:func:`select_singles_and_doubles` - - -.. c:function:: build_fock_tmp: - - - File : :file:`determinants/fock_diag.irp.f` - - .. code:: fortran - - subroutine build_fock_tmp(fock_diag_tmp,det_ref,Nint) - - - Build the diagonal of the Fock matrix corresponding to a generator - determinant. $F_{00}$ is $\langle i|H|i \rangle = E_0$. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`elec_beta_num` - * :c:data:`mo_num` - * :c:data:`mo_one_e_integrals` - * :c:data:`elec_alpha_num` - * :c:data:`mo_two_e_integrals_jj` - * :c:data:`n_int` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`select_connected` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`bitstring_to_list_ab` - * :c:func:`debug_det` - - -.. c:function:: connected_to_ref: - - - File : :file:`determinants/connected_to_ref.irp.f` - - .. code:: fortran - - integer function connected_to_ref(key,keys,Nint,N_past_in,Ndet) - - - input : key : a given Slater determinant - - : keys: a list of Slater determinants - - : Ndet: the number of Slater determinants in keys - - : N_past_in the number of Slater determinants for the connectivity research - - output : 0 : key not connected to the N_past_in first Slater determinants in keys - - i : key is connected to determinant i of keys - - -i : key is the ith determinant of the reference wf keys - - -.. c:function:: connected_to_ref_by_mono: - - - File : :file:`determinants/connected_to_ref.irp.f` - - .. code:: fortran - - integer function connected_to_ref_by_mono(key,keys,Nint,N_past_in,Ndet) - - - Returns |true| is ``key`` is connected to the reference by a single excitation. - input : key : a given Slater determinant - - : keys: a list of Slater determinants - - : Ndet: the number of Slater determinants in keys - - : N_past_in the number of Slater determinants for the connectivity research - - output : 0 : key not connected by a MONO EXCITATION to the N_past_in first Slater determinants in keys - - i : key is connected by a MONO EXCITATION to determinant i of keys - - -i : key is the ith determinant of the reference wf keys - - -.. c:function:: copy_h_apply_buffer_to_wf: - - - File : :file:`determinants/h_apply.irp.f` - - .. code:: fortran - - subroutine copy_H_apply_buffer_to_wf - - - Copies the H_apply buffer to psi_coef. - After calling this subroutine, N_det, psi_det and psi_coef need to be touched - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_coef` - * :c:data:`n_states` - * :c:data:`h_apply_buffer_allocated` - * :c:data:`n_det` - * :c:data:`psi_det_size` - * :c:data:`n_int` - * :c:data:`nproc` - * :c:data:`psi_det` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`generate_all_alpha_beta_det_products` - * :c:func:`make_s2_eigenfunction` - * :c:func:`run_stochastic_cipsi` - * :c:func:`zmq_selection` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`normalize` - * :c:func:`remove_duplicates_in_psi_det` - - Touches: - - .. hlist:: - :columns: 3 - - * :c:data:`n_det` - * :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:function:: copy_psi_bilinear_to_psi: - - - File : :file:`determinants/spindeterminants.irp.f` - - .. code:: fortran - - subroutine copy_psi_bilinear_to_psi(psi, isize) - - - Overwrites :c:data:`psi_det` and :c:data:`psi_coef` with the wave function - in bilinear order - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_det_beta_unique` - * :c:data:`psi_det_alpha_unique` - * :c:data:`psi_bilinear_matrix_values` - * :c:data:`n_int` - - -.. c:function:: create_microlist: - - - File : :file:`determinants/filter_connected.irp.f` - - .. code:: fortran - - subroutine create_microlist(minilist, N_minilist, key_mask, microlist, idx_microlist, N_microlist, ptr_microlist, Nint) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_num` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`perturb_buffer_dummy` - * :c:func:`perturb_buffer_epstein_nesbet` - * :c:func:`perturb_buffer_epstein_nesbet_2x2` - * :c:func:`perturb_buffer_epstein_nesbet_2x2_no_ci_diag` - * :c:func:`perturb_buffer_moller_plesset` - * :c:func:`perturb_buffer_qdpt` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`bitstring_to_list` - - -.. c:function:: create_minilist: - - - File : :file:`determinants/slater_rules.irp.f` - - .. code:: fortran - - subroutine create_minilist(key_mask, fullList, miniList, idx_miniList, N_fullList, N_miniList, Nint) - - - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`perturb_buffer_by_mono_dummy` - * :c:func:`perturb_buffer_by_mono_epstein_nesbet` - * :c:func:`perturb_buffer_by_mono_epstein_nesbet_2x2` - * :c:func:`perturb_buffer_by_mono_epstein_nesbet_2x2_no_ci_diag` - * :c:func:`perturb_buffer_by_mono_moller_plesset` - * :c:func:`perturb_buffer_by_mono_qdpt` - * :c:func:`perturb_buffer_dummy` - * :c:func:`perturb_buffer_epstein_nesbet` - * :c:func:`perturb_buffer_epstein_nesbet_2x2` - * :c:func:`perturb_buffer_epstein_nesbet_2x2_no_ci_diag` - * :c:func:`perturb_buffer_moller_plesset` - * :c:func:`perturb_buffer_qdpt` - - -.. c:function:: create_minilist_find_previous: - - - File : :file:`determinants/slater_rules.irp.f` - - .. code:: fortran - - subroutine create_minilist_find_previous(key_mask, fullList, miniList, N_fullList, N_miniList, fullMatch, Nint) - - - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`perturb_buffer_by_mono_dummy` - * :c:func:`perturb_buffer_by_mono_epstein_nesbet` - * :c:func:`perturb_buffer_by_mono_epstein_nesbet_2x2` - * :c:func:`perturb_buffer_by_mono_epstein_nesbet_2x2_no_ci_diag` - * :c:func:`perturb_buffer_by_mono_moller_plesset` - * :c:func:`perturb_buffer_by_mono_qdpt` - * :c:func:`perturb_buffer_dummy` - * :c:func:`perturb_buffer_epstein_nesbet` - * :c:func:`perturb_buffer_epstein_nesbet_2x2` - * :c:func:`perturb_buffer_epstein_nesbet_2x2_no_ci_diag` - * :c:func:`perturb_buffer_moller_plesset` - * :c:func:`perturb_buffer_qdpt` - - -.. c:function:: create_wf_of_psi_bilinear_matrix: - - - File : :file:`determinants/spindeterminants.irp.f` - - .. code:: fortran - - subroutine create_wf_of_psi_bilinear_matrix(truncate) - - - Generates a wave function containing all possible products - of $\alpha$ and $\beta$ determinants - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_coef` - * :c:data:`psi_det_beta_unique` - * :c:data:`psi_det_alpha_unique` - * :c:data:`psi_det_sorted_bit` - * :c:data:`n_states` - * :c:data:`n_det` - * :c:data:`psi_bilinear_matrix` - * :c:data:`n_int` - * :c:data:`psi_det` - * :c:data:`psi_det_sorted` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`generate_all_alpha_beta_det_products` - - Touches: - - .. hlist:: - :columns: 3 - - * :c:data:`n_det` - * :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:function:: decode_exc: - - - File : :file:`determinants/slater_rules.irp.f` - - .. code:: fortran - - subroutine decode_exc(exc,degree,h1,p1,h2,p2,s1,s2) - - - Decodes the exc arrays returned by get_excitation. - h1,h2 : Holes - p1,p2 : Particles - s1,s2 : Spins (1:alpha, 2:beta) - degree : Degree of excitation - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`diag_h_mat_elem_fock` - * :c:func:`example_determinants` - * :c:func:`pt2_moller_plesset` - - -.. c:function:: decode_exc_spin: - - - File : :file:`determinants/slater_rules.irp.f` - - .. code:: fortran - - subroutine decode_exc_spin(exc,h1,p1,h2,p2) - - - Decodes the exc arrays returned by get_excitation. - - h1,h2 : Holes - - p1,p2 : Particles - - Called by: - - .. hlist:: - :columns: 3 - - * :c:data:`one_e_dm_mo_alpha` - - -.. c:function:: det_inf: - - - File : :file:`determinants/sort_dets_ab.irp.f` - - .. code:: fortran - - logical function det_inf(key1, key2, Nint) - - - Ordering function for determinants. - - -.. c:function:: det_search_key: - - - File : :file:`determinants/connected_to_ref.irp.f` - - .. code:: fortran - - integer*8 function det_search_key(det,Nint) - - - Return an integer*8 corresponding to a determinant index for searching - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`elec_alpha_num` - - -.. c:function:: detcmp: - - - File : :file:`determinants/determinants.irp.f` - - .. code:: fortran - - integer function detCmp(a,b,Nint) - - - - -.. c:function:: deteq: - - - File : :file:`determinants/determinants.irp.f` - - .. code:: fortran - - logical function detEq(a,b,Nint) - - - - -.. c:function:: diag_h_mat_elem: - - - File : :file:`determinants/slater_rules.irp.f` - - .. code:: fortran - - double precision function diag_H_mat_elem(det_in,Nint) - - - Computes $\langle i|H|i \rangle$. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ref_bitmask_energy` - * :c:data:`elec_num` - * :c:data:`ref_bitmask` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`a_operator` - * :c:func:`ac_operator` - * :c:func:`bitstring_to_list_ab` - - -.. c:function:: diag_h_mat_elem_fock: - - - File : :file:`determinants/slater_rules.irp.f` - - .. code:: fortran - - double precision function diag_H_mat_elem_fock(det_ref,det_pert,fock_diag_tmp,Nint) - - - Computes $\langle i|H|i \rangle$ when $i$ is at most a double excitation from - a reference. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_two_e_integrals_jj` - * :c:data:`mo_num` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`decode_exc` - * :c:func:`get_double_excitation` - * :c:func:`get_excitation_degree` - * :c:func:`get_mono_excitation` - - -.. c:function:: diag_h_mat_elem_one_e: - - - File : :file:`determinants/slater_rules_wee_mono.irp.f` - - .. code:: fortran - - double precision function diag_H_mat_elem_one_e(det_in,Nint) - - - Computes $\langle i|H|i \rangle$. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_one_e_integrals` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`bitstring_to_list_ab` - - -.. c:function:: diag_s_mat_elem: - - - File : :file:`determinants/s2.irp.f` - - .. code:: fortran - - double precision function diag_S_mat_elem(key_i,Nint) - - - Returns - - -.. c:function:: diag_wee_mat_elem: - - - File : :file:`determinants/slater_rules_wee_mono.irp.f` - - .. code:: fortran - - double precision function diag_wee_mat_elem(det_in,Nint) - - - Computes $\langle i|H|i \rangle$. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ref_bitmask_energy` - * :c:data:`elec_num` - * :c:data:`ref_bitmask` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`a_operator_two_e` - * :c:func:`ac_operator_two_e` - * :c:func:`bitstring_to_list_ab` - - -.. c:function:: do_mono_excitation: - - - File : :file:`determinants/create_excitations.irp.f` - - .. code:: fortran - - subroutine do_mono_excitation(key_in,i_hole,i_particle,ispin,i_ok) - - - Apply the single excitation operator : a^{dager}_(i_particle) a_(i_hole) of spin = ispin - on key_in - ispin = 1 == alpha - ispin = 2 == beta - i_ok = 1 == the excitation is possible - i_ok = -1 == the excitation is not possible - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`elec_num` - * :c:data:`n_int` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`example_determinants` - - -.. c:function:: example_determinants: - - - File : :file:`determinants/example.irp.f` - - .. code:: fortran - - subroutine example_determinants - - - subroutine that illustrates the main features available in determinants - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ref_bitmask` - * :c:data:`elec_alpha_num` - * :c:data:`n_int` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`bitstring_to_list_ab` - * :c:func:`debug_det` - * :c:func:`decode_exc` - * :c:func:`do_mono_excitation` - * :c:func:`get_excitation` - * :c:func:`get_excitation_degree` - * :c:func:`i_h_j` - * :c:func:`print_det` - - -.. c:function:: example_determinants_psi_det: - - - File : :file:`determinants/example.irp.f` - - .. code:: fortran - - subroutine example_determinants_psi_det - - - subroutine that illustrates the main features available in determinants using the psi_det/psi_coef - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`read_wf` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`routine_example_psi_det` - - Touches: - - .. hlist:: - :columns: 3 - - * :c:data:`read_wf` - - -.. c:function:: fill_h_apply_buffer_no_selection: - - - File : :file:`determinants/h_apply.irp.f` - - .. code:: fortran - - subroutine fill_H_apply_buffer_no_selection(n_selected,det_buffer,Nint,iproc) - - - Fill the H_apply buffer with determiants for |CISD| - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_states` - * :c:data:`h_apply_buffer_allocated` - * :c:data:`n_det` - * :c:data:`n_int` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`generate_all_alpha_beta_det_products` - * :c:func:`make_s2_eigenfunction` - * :c:func:`zmq_pt2` - * :c:func:`zmq_selection` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`omp_set_lock` - * :c:func:`omp_unset_lock` - * :c:func:`resize_h_apply_buffer` - - -.. c:function:: filter_connected: - - - File : :file:`determinants/filter_connected.irp.f` - - .. code:: fortran - - subroutine filter_connected(key1,key2,Nint,sze,idx) - - - Filters out the determinants that are not connected by H - - returns the array idx which contains the index of the - - determinants in the array key1 that interact - - via the H operator with key2. - - idx(0) is the number of determinants that interact with key1 - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`get_uj_s2_ui` - - -.. c:function:: filter_connected_i_h_psi0: - - - File : :file:`determinants/filter_connected.irp.f` - - .. code:: fortran - - subroutine filter_connected_i_H_psi0(key1,key2,Nint,sze,idx) - - - Returns the array idx which contains the index of the - - determinants in the array key1 that interact - - via the H operator with key2. - - idx(0) is the number of determinants that interact with key1 - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`i_h_psi` - * :c:func:`i_h_psi_minilist` - * :c:func:`i_s2_psi_minilist` - - -.. c:function:: filter_not_connected: - - - File : :file:`determinants/filter_connected.irp.f` - - .. code:: fortran - - subroutine filter_not_connected(key1,key2,Nint,sze,idx) - - - Returns the array idx which contains the index of the - - determinants in the array key1 that DO NOT interact - - via the H operator with key2. - - idx(0) is the number of determinants that DO NOT interact with key1 - - -.. c:function:: generate_all_alpha_beta_det_products: - - - File : :file:`determinants/spindeterminants.irp.f` - - .. code:: fortran - - subroutine generate_all_alpha_beta_det_products - - - Creates a wave function from all possible $\alpha \times \beta$ determinants - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_coef` - * :c:data:`psi_det_beta_unique` - * :c:data:`psi_det_alpha_unique` - * :c:data:`h_apply_buffer_allocated` - * :c:data:`n_det` - * :c:data:`n_int` - * :c:data:`psi_det` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`create_wf_of_psi_bilinear_matrix` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`copy_h_apply_buffer_to_wf` - * :c:func:`fill_h_apply_buffer_no_selection` - - Touches: - - .. hlist:: - :columns: 3 - - * :c:data:`n_det` - * :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:function:: get_all_spin_doubles: - - - File : :file:`determinants/spindeterminants.irp.f` - - .. code:: fortran - - subroutine get_all_spin_doubles(buffer, idx, spindet, Nint, size_buffer, doubles, n_doubles) - - - - Returns the indices of all the double excitations in the list of - unique $\alpha$ determinants. - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_int` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`get_all_spin_doubles_1` - * :c:func:`get_all_spin_doubles_2` - * :c:func:`get_all_spin_doubles_3` - * :c:func:`get_all_spin_doubles_4` - * :c:func:`get_all_spin_doubles_n_int` - - -.. c:function:: get_all_spin_doubles_1: - - - File : :file:`determinants/spindeterminants.irp.f` - - .. code:: fortran - - subroutine get_all_spin_doubles_1(buffer, idx, spindet, size_buffer, doubles, n_doubles) - - - - Returns the indices of all the double excitations in the list of - unique $\alpha$ determinants. - - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`get_all_spin_doubles` - - -.. c:function:: get_all_spin_doubles_2: - - - File : :file:`determinants/spindeterminants.irp.f_template_1291` - - .. code:: fortran - - subroutine get_all_spin_doubles_2(buffer, idx, spindet, size_buffer, doubles, n_doubles) - - - - Returns the indices of all the double excitations in the list of - unique $lpha$ determinants. - - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`get_all_spin_doubles` - - -.. c:function:: get_all_spin_doubles_3: - - - File : :file:`determinants/spindeterminants.irp.f_template_1291` - - .. code:: fortran - - subroutine get_all_spin_doubles_3(buffer, idx, spindet, size_buffer, doubles, n_doubles) - - - - Returns the indices of all the double excitations in the list of - unique $lpha$ determinants. - - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`get_all_spin_doubles` - - -.. c:function:: get_all_spin_doubles_4: - - - File : :file:`determinants/spindeterminants.irp.f_template_1291` - - .. code:: fortran - - subroutine get_all_spin_doubles_4(buffer, idx, spindet, size_buffer, doubles, n_doubles) - - - - Returns the indices of all the double excitations in the list of - unique $lpha$ determinants. - - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`get_all_spin_doubles` - - -.. c:function:: get_all_spin_doubles_n_int: - - - File : :file:`determinants/spindeterminants.irp.f_template_1291` - - .. code:: fortran - - subroutine get_all_spin_doubles_N_int(buffer, idx, spindet, size_buffer, doubles, n_doubles) - - - - Returns the indices of all the double excitations in the list of - unique $lpha$ determinants. - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_int` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`get_all_spin_doubles` - - -.. c:function:: get_all_spin_singles: - - - File : :file:`determinants/spindeterminants.irp.f` - - .. code:: fortran - - subroutine get_all_spin_singles(buffer, idx, spindet, Nint, size_buffer, singles, n_singles) - - - - Returns the indices of all the single excitations in the list of - unique $\alpha$ determinants. - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_int` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:data:`singles_alpha_csc` - * :c:data:`singles_alpha_csc_idx` - * :c:data:`singles_beta_csc` - * :c:data:`singles_beta_csc_idx` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`get_all_spin_singles_1` - * :c:func:`get_all_spin_singles_2` - * :c:func:`get_all_spin_singles_3` - * :c:func:`get_all_spin_singles_4` - * :c:func:`get_all_spin_singles_n_int` - - -.. c:function:: get_all_spin_singles_1: - - - File : :file:`determinants/spindeterminants.irp.f` - - .. code:: fortran - - subroutine get_all_spin_singles_1(buffer, idx, spindet, size_buffer, singles, n_singles) - - - - Returns the indices of all the single excitations in the list of - unique $\alpha$ determinants. - - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`get_all_spin_singles` - * :c:func:`h_s2_u_0_nstates_openmp_work_1` - * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_1` - - -.. c:function:: get_all_spin_singles_2: - - - File : :file:`determinants/spindeterminants.irp.f_template_1291` - - .. code:: fortran - - subroutine get_all_spin_singles_2(buffer, idx, spindet, size_buffer, singles, n_singles) - - - - Returns the indices of all the single excitations in the list of - unique $lpha$ determinants. - - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`get_all_spin_singles` - * :c:func:`h_s2_u_0_nstates_openmp_work_2` - * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_2` - - -.. c:function:: get_all_spin_singles_3: - - - File : :file:`determinants/spindeterminants.irp.f_template_1291` - - .. code:: fortran - - subroutine get_all_spin_singles_3(buffer, idx, spindet, size_buffer, singles, n_singles) - - - - Returns the indices of all the single excitations in the list of - unique $lpha$ determinants. - - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`get_all_spin_singles` - * :c:func:`h_s2_u_0_nstates_openmp_work_3` - * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_3` - - -.. c:function:: get_all_spin_singles_4: - - - File : :file:`determinants/spindeterminants.irp.f_template_1291` - - .. code:: fortran - - subroutine get_all_spin_singles_4(buffer, idx, spindet, size_buffer, singles, n_singles) - - - - Returns the indices of all the single excitations in the list of - unique $lpha$ determinants. - - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`get_all_spin_singles` - * :c:func:`h_s2_u_0_nstates_openmp_work_4` - * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_4` - - -.. c:function:: get_all_spin_singles_and_doubles: - - - File : :file:`determinants/spindeterminants.irp.f` - - .. code:: fortran - - subroutine get_all_spin_singles_and_doubles(buffer, idx, spindet, Nint, size_buffer, singles, doubles, n_singles, n_doubles) - - - - Returns the indices of all the single and double excitations in the list of - unique $\alpha$ determinants. - - Warning: The buffer is transposed. - - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`get_all_spin_singles_and_doubles_1` - * :c:func:`get_all_spin_singles_and_doubles_2` - * :c:func:`get_all_spin_singles_and_doubles_3` - * :c:func:`get_all_spin_singles_and_doubles_4` - * :c:func:`get_all_spin_singles_and_doubles_n_int` - - -.. c:function:: get_all_spin_singles_and_doubles_1: - - - File : :file:`determinants/spindeterminants.irp.f` - - .. code:: fortran - - subroutine get_all_spin_singles_and_doubles_1(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles) - - - - Returns the indices of all the single and double excitations in the list of - unique $\alpha$ determinants. - - /!\ : The buffer is transposed ! - - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`get_all_spin_singles_and_doubles` - * :c:func:`h_s2_u_0_nstates_openmp_work_1` - * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_1` - - -.. c:function:: get_all_spin_singles_and_doubles_2: - - - File : :file:`determinants/spindeterminants.irp.f_template_1291` - - .. code:: fortran - - subroutine get_all_spin_singles_and_doubles_2(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles) - - - - Returns the indices of all the single and double excitations in the list of - unique $lpha$ determinants. - - /!\ : The buffer is transposed ! - - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`get_all_spin_singles_and_doubles` - * :c:func:`h_s2_u_0_nstates_openmp_work_2` - * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_2` - - -.. c:function:: get_all_spin_singles_and_doubles_3: - - - File : :file:`determinants/spindeterminants.irp.f_template_1291` - - .. code:: fortran - - subroutine get_all_spin_singles_and_doubles_3(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles) - - - - Returns the indices of all the single and double excitations in the list of - unique $lpha$ determinants. - - /!\ : The buffer is transposed ! - - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`get_all_spin_singles_and_doubles` - * :c:func:`h_s2_u_0_nstates_openmp_work_3` - * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_3` - - -.. c:function:: get_all_spin_singles_and_doubles_4: - - - File : :file:`determinants/spindeterminants.irp.f_template_1291` - - .. code:: fortran - - subroutine get_all_spin_singles_and_doubles_4(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles) - - - - Returns the indices of all the single and double excitations in the list of - unique $lpha$ determinants. - - /!\ : The buffer is transposed ! - - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`get_all_spin_singles_and_doubles` - * :c:func:`h_s2_u_0_nstates_openmp_work_4` - * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_4` - - -.. c:function:: get_all_spin_singles_and_doubles_n_int: - - - File : :file:`determinants/spindeterminants.irp.f_template_1291` - - .. code:: fortran - - subroutine get_all_spin_singles_and_doubles_N_int(buffer, idx, spindet, size_buffer, singles, doubles, n_singles, n_doubles) - - - - Returns the indices of all the single and double excitations in the list of - unique $lpha$ determinants. - - /!\ : The buffer is transposed ! - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_int` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`get_all_spin_singles_and_doubles` - * :c:func:`h_s2_u_0_nstates_openmp_work_n_int` - * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_n_int` - - -.. c:function:: get_all_spin_singles_n_int: - - - File : :file:`determinants/spindeterminants.irp.f_template_1291` - - .. code:: fortran - - subroutine get_all_spin_singles_N_int(buffer, idx, spindet, size_buffer, singles, n_singles) - - - - Returns the indices of all the single excitations in the list of - unique $lpha$ determinants. - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_int` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`get_all_spin_singles` - * :c:func:`h_s2_u_0_nstates_openmp_work_n_int` - * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_n_int` - - -.. c:function:: get_double_excitation: - - - File : :file:`determinants/slater_rules.irp.f` - - .. code:: fortran - - subroutine get_double_excitation(det1,det2,exc,phase,Nint) - - - Returns the two excitation operators between two doubly excited determinants and the phase. - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`diag_h_mat_elem_fock` - * :c:func:`get_excitation` - * :c:func:`get_s2` - * :c:func:`i_h_j` - * :c:func:`i_h_j_s2` - * :c:func:`i_h_j_two_e` - * :c:func:`i_h_j_verbose` - - -.. c:function:: get_double_excitation_spin: - - - File : :file:`determinants/slater_rules.irp.f` - - .. code:: fortran - - subroutine get_double_excitation_spin(det1,det2,exc,phase,Nint) - - - Returns the two excitation operators between two doubly excited spin-determinants - and the phase. - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`get_excitation_spin` - * :c:func:`i_h_j_double_spin` - - -.. c:function:: get_excitation: - - - File : :file:`determinants/slater_rules.irp.f` - - .. code:: fortran - - subroutine get_excitation(det1,det2,exc,degree,phase,Nint) - - - Returns the excitation operators between two determinants and the phase. - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`example_determinants` - * :c:func:`get_phase` - * :c:func:`pt2_moller_plesset` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`get_double_excitation` - * :c:func:`get_excitation_degree` - * :c:func:`get_mono_excitation` - - -.. c:function:: get_excitation_degree: - - - File : :file:`determinants/slater_rules.irp.f` - - .. code:: fortran - - subroutine get_excitation_degree(key1,key2,degree,Nint) - - - Returns the excitation degree between two determinants. - - Called by: - - .. hlist:: - :columns: 3 - - * :c:data:`degree_max_generators` - * :c:func:`diag_h_mat_elem_fock` - * :c:func:`example_determinants` - * :c:data:`exc_degree_per_selectors` - * :c:func:`get_excitation` - * :c:func:`get_s2` - * :c:func:`i_h_j` - * :c:func:`i_h_j_one_e` - * :c:func:`i_h_j_s2` - * :c:func:`i_h_j_two_e` - * :c:func:`i_h_j_verbose` - * :c:data:`max_degree_exc` - * :c:data:`psi_non_cas` - * :c:func:`pt2_qdpt` - - -.. c:function:: get_excitation_degree_spin: - - - File : :file:`determinants/slater_rules.irp.f` - - .. code:: fortran - - subroutine get_excitation_degree_spin(key1,key2,degree,Nint) - - - Returns the excitation degree between two determinants. - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`get_excitation_spin` - * :c:data:`one_e_dm_mo_alpha` - * :c:func:`select_singles_and_doubles` - - -.. c:function:: get_excitation_degree_vector: - - - File : :file:`determinants/slater_rules.irp.f` - - .. code:: fortran - - subroutine get_excitation_degree_vector(key1,key2,degree,Nint,sze,idx) - - - Applies get_excitation_degree to an array of determinants. - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`routine_example_psi_det` - - -.. c:function:: get_excitation_degree_vector_double_alpha_beta: - - - File : :file:`determinants/slater_rules.irp.f` - - .. code:: fortran - - subroutine get_excitation_degree_vector_double_alpha_beta(key1,key2,degree,Nint,sze,idx) - - - Applies get_excitation_degree to an array of determinants and return only the - single excitations and the connections through exchange integrals. - - -.. c:function:: get_excitation_degree_vector_mono: - - - File : :file:`determinants/slater_rules.irp.f` - - .. code:: fortran - - subroutine get_excitation_degree_vector_mono(key1,key2,degree,Nint,sze,idx) - - - Applies get_excitation_degree to an array of determinants and returns only - the single excitations. - - -.. c:function:: get_excitation_degree_vector_mono_or_exchange: - - - File : :file:`determinants/slater_rules.irp.f` - - .. code:: fortran - - subroutine get_excitation_degree_vector_mono_or_exchange(key1,key2,degree,Nint,sze,idx) - - - Applies get_excitation_degree to an array of determinants and return only the - single excitations and the connections through exchange integrals. - - -.. c:function:: get_excitation_degree_vector_mono_or_exchange_verbose: - - - File : :file:`determinants/slater_rules.irp.f` - - .. code:: fortran - - subroutine get_excitation_degree_vector_mono_or_exchange_verbose(key1,key2,degree,Nint,sze,idx) - - - Applies get_excitation_degree to an array of determinants and return only the single - excitations and the connections through exchange integrals. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_int` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`debug_det` - - -.. c:function:: get_excitation_spin: - - - File : :file:`determinants/slater_rules.irp.f` - - .. code:: fortran - - subroutine get_excitation_spin(det1,det2,exc,degree,phase,Nint) - - - Returns the excitation operators between two determinants and the phase. - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`get_double_excitation_spin` - * :c:func:`get_excitation_degree_spin` - * :c:func:`get_mono_excitation_spin` - - -.. c:function:: get_index_in_psi_det_alpha_unique: - - - File : :file:`determinants/spindeterminants.irp.f` - - .. code:: fortran - - integer function get_index_in_psi_det_alpha_unique(key,Nint) - - - Returns the index of the determinant in the :c:data:`psi_det_alpha_unique` array - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_det_alpha_unique` - - -.. c:function:: get_index_in_psi_det_beta_unique: - - - File : :file:`determinants/spindeterminants.irp.f` - - .. code:: fortran - - integer function get_index_in_psi_det_beta_unique(key,Nint) - - - Returns the index of the determinant in the :c:data:`psi_det_beta_unique` array - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_det_beta_unique` - - -.. c:function:: get_index_in_psi_det_sorted_bit: - - - File : :file:`determinants/connected_to_ref.irp.f` - - .. code:: fortran - - integer function get_index_in_psi_det_sorted_bit(key,Nint) - - - Returns the index of the determinant in the ``psi_det_sorted_bit`` array - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_det_sorted_bit` - * :c:data:`n_det` - - -.. c:function:: get_mono_excitation: - - - File : :file:`determinants/slater_rules.irp.f` - - .. code:: fortran - - subroutine get_mono_excitation(det1,det2,exc,phase,Nint) - - - Returns the excitation operator between two singly excited determinants and the phase. - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`diag_h_mat_elem_fock` - * :c:func:`get_excitation` - * :c:func:`i_h_j` - * :c:func:`i_h_j_one_e` - * :c:func:`i_h_j_s2` - * :c:func:`i_h_j_two_e` - * :c:func:`i_h_j_verbose` - - -.. c:function:: get_mono_excitation_from_fock: - - - File : :file:`determinants/single_excitations.irp.f` - - .. code:: fortran - - subroutine get_mono_excitation_from_fock(det_1,det_2,h,p,spin,phase,hij) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ref_closed_shell_bitmask` - * :c:data:`big_array_coulomb_integrals` - * :c:data:`fock_operator_closed_shell_ref_bitmask` - * :c:data:`n_int` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`i_h_j` - * :c:func:`i_h_j_mono_spin` - * :c:func:`i_h_j_s2` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`bitstring_to_list_ab` - - -.. c:function:: get_mono_excitation_spin: - - - File : :file:`determinants/slater_rules.irp.f` - - .. code:: fortran - - subroutine get_mono_excitation_spin(det1,det2,exc,phase,Nint) - - - Returns the excitation operator between two singly excited determinants and the phase. - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`get_excitation_spin` - * :c:func:`i_h_j_double_alpha_beta` - * :c:func:`i_h_j_mono_spin` - * :c:func:`i_h_j_mono_spin_one_e` - * :c:func:`i_wee_j_mono` - * :c:data:`one_e_dm_mo_alpha` - - -.. c:function:: get_occupation_from_dets: - - - File : :file:`determinants/density_matrix.irp.f` - - .. code:: fortran - - subroutine get_occupation_from_dets(istate,occupation) - - - Returns the average occupation of the MOs - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_coef` - * :c:data:`psi_det` - * :c:data:`n_int` - * :c:data:`n_det` - * :c:data:`mo_num` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`bitstring_to_list_ab` - - -.. c:function:: get_phase: - - - File : :file:`determinants/slater_rules.irp.f` - - .. code:: fortran - - subroutine get_phase(key1,key2,phase,Nint) - - - Returns the phase between key1 and key2. - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`get_excitation` - - -.. c:function:: get_phasemask_bit: - - - File : :file:`determinants/slater_rules.irp.f` - - .. code:: fortran - - subroutine get_phasemask_bit(det1, pm, Nint) - - - - -.. c:function:: get_s2: - - - File : :file:`determinants/s2.irp.f` - - .. code:: fortran - - subroutine get_s2(key_i,key_j,Nint,s2) - - - Returns - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`get_uj_s2_ui` - * :c:func:`h_s2_u_0_nstates_openmp_work_1` - * :c:func:`h_s2_u_0_nstates_openmp_work_2` - * :c:func:`h_s2_u_0_nstates_openmp_work_3` - * :c:func:`h_s2_u_0_nstates_openmp_work_4` - * :c:func:`h_s2_u_0_nstates_openmp_work_n_int` - * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_1` - * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_2` - * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_3` - * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_4` - * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_n_int` - * :c:func:`i_s2_psi_minilist` - * :c:data:`s2_matrix_all_dets` - * :c:func:`s2_u_0_nstates` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`get_double_excitation` - * :c:func:`get_excitation_degree` - - -.. c:function:: get_uj_s2_ui: - - - File : :file:`determinants/s2.irp.f` - - .. code:: fortran - - subroutine get_uJ_s2_uI(psi_keys_tmp,psi_coefs_tmp,n,nmax_coefs,nmax_keys,s2,nstates) - - - returns the matrix elements of S^2 "s2(i,j)" between the "nstates" states - psi_coefs_tmp(:,i) and psi_coefs_tmp(:,j) - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_int` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`filter_connected` - * :c:func:`get_s2` - - -.. c:function:: getmobiles: - - - File : :file:`determinants/filter_connected.irp.f` - - .. code:: fortran - - subroutine getMobiles(key,key_mask, mobiles,Nint) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_num` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`perturb_buffer_dummy` - * :c:func:`perturb_buffer_epstein_nesbet` - * :c:func:`perturb_buffer_epstein_nesbet_2x2` - * :c:func:`perturb_buffer_epstein_nesbet_2x2_no_ci_diag` - * :c:func:`perturb_buffer_moller_plesset` - * :c:func:`perturb_buffer_qdpt` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`bitstring_to_list` - - -.. c:function:: i_h_j: - - - File : :file:`determinants/slater_rules.irp.f` - - .. code:: fortran - - subroutine i_H_j(key_i,key_j,Nint,hij) - - - Returns $\langle i|H|j \rangle$ where $i$ and $j$ are determinants. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`big_array_coulomb_integrals` - * :c:data:`mo_two_e_integrals_in_map` - * :c:data:`big_array_coulomb_integrals` - * :c:data:`mo_integrals_map` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:data:`coef_hf_selector` - * :c:func:`example_determinants` - * :c:func:`get_d0` - * :c:func:`get_d1` - * :c:data:`h_matrix_all_dets` - * :c:data:`h_matrix_cas` - * :c:func:`i_h_psi` - * :c:func:`i_h_psi_minilist` - * :c:func:`pt2_qdpt` - * :c:func:`routine_example_psi_det` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`bitstring_to_list_ab` - * :c:func:`get_double_excitation` - * :c:func:`get_excitation_degree` - * :c:func:`get_mono_excitation` - * :c:func:`get_mono_excitation_from_fock` - - -.. c:function:: i_h_j_double_alpha_beta: - - - File : :file:`determinants/slater_rules.irp.f` - - .. code:: fortran - - subroutine i_H_j_double_alpha_beta(key_i,key_j,Nint,hij) - - - Returns $\langle i|H|j \rangle$ where $i$ and $j$ are determinants differing by - an opposite-spin double excitation. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`big_array_coulomb_integrals` - * :c:data:`mo_two_e_integrals_in_map` - * :c:data:`big_array_coulomb_integrals` - * :c:data:`mo_integrals_map` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`h_s2_u_0_nstates_openmp_work_1` - * :c:func:`h_s2_u_0_nstates_openmp_work_2` - * :c:func:`h_s2_u_0_nstates_openmp_work_3` - * :c:func:`h_s2_u_0_nstates_openmp_work_4` - * :c:func:`h_s2_u_0_nstates_openmp_work_n_int` - * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_1` - * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_2` - * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_3` - * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_4` - * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_n_int` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`get_mono_excitation_spin` - - -.. c:function:: i_h_j_double_spin: - - - File : :file:`determinants/slater_rules.irp.f` - - .. code:: fortran - - subroutine i_H_j_double_spin(key_i,key_j,Nint,hij) - - - Returns $\langle i|H|j \rangle$ where $i$ and $j$ are determinants differing by - a same-spin double excitation. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`big_array_coulomb_integrals` - * :c:data:`mo_two_e_integrals_in_map` - * :c:data:`mo_integrals_map` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`h_s2_u_0_nstates_openmp_work_1` - * :c:func:`h_s2_u_0_nstates_openmp_work_2` - * :c:func:`h_s2_u_0_nstates_openmp_work_3` - * :c:func:`h_s2_u_0_nstates_openmp_work_4` - * :c:func:`h_s2_u_0_nstates_openmp_work_n_int` - * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_1` - * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_2` - * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_3` - * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_4` - * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_n_int` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`get_double_excitation_spin` - - -.. c:function:: i_h_j_mono_spin: - - - File : :file:`determinants/slater_rules.irp.f` - - .. code:: fortran - - subroutine i_H_j_mono_spin(key_i,key_j,Nint,spin,hij) - - - Returns $\langle i|H|j \rangle$ where $i$ and $j$ are determinants differing by - a single excitation. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`big_array_coulomb_integrals` - * :c:data:`mo_two_e_integrals_in_map` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`h_s2_u_0_nstates_openmp_work_1` - * :c:func:`h_s2_u_0_nstates_openmp_work_2` - * :c:func:`h_s2_u_0_nstates_openmp_work_3` - * :c:func:`h_s2_u_0_nstates_openmp_work_4` - * :c:func:`h_s2_u_0_nstates_openmp_work_n_int` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`get_mono_excitation_from_fock` - * :c:func:`get_mono_excitation_spin` - - -.. c:function:: i_h_j_mono_spin_one_e: - - - File : :file:`determinants/slater_rules_wee_mono.irp.f` - - .. code:: fortran - - subroutine i_H_j_mono_spin_one_e(key_i,key_j,Nint,spin,hij) - - - Returns $\langle i|H|j \rangle$ where $i$ and $j$ are determinants differing by - a single excitation. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_one_e_integrals` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`get_mono_excitation_spin` - - -.. c:function:: i_h_j_one_e: - - - File : :file:`determinants/slater_rules_wee_mono.irp.f` - - .. code:: fortran - - subroutine i_H_j_one_e(key_i,key_j,Nint,hij) - - - Returns $\langle i|H|j \rangle$ where $i$ and $j$ are determinants. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_one_e_integrals` - * :c:data:`n_int` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`get_excitation_degree` - * :c:func:`get_mono_excitation` - - -.. c:function:: i_h_j_s2: - - - File : :file:`determinants/slater_rules.irp.f` - - .. code:: fortran - - subroutine i_H_j_s2(key_i,key_j,Nint,hij,s2) - - - Returns $\langle i|H|j \rangle$ and $\langle i|S^2|j \rangle$ - where $i$ and $j$ are determinants. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`big_array_coulomb_integrals` - * :c:data:`mo_two_e_integrals_in_map` - * :c:data:`big_array_coulomb_integrals` - * :c:data:`mo_integrals_map` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`bitstring_to_list_ab` - * :c:func:`get_double_excitation` - * :c:func:`get_excitation_degree` - * :c:func:`get_mono_excitation` - * :c:func:`get_mono_excitation_from_fock` - - -.. c:function:: i_h_j_two_e: - - - File : :file:`determinants/slater_rules_wee_mono.irp.f` - - .. code:: fortran - - subroutine i_H_j_two_e(key_i,key_j,Nint,hij) - - - Returns $\langle i|H|j \rangle$ where $i$ and $j$ are determinants. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ref_bitmask_energy` - * :c:data:`big_array_coulomb_integrals` - * :c:data:`mo_two_e_integrals_in_map` - * :c:data:`big_array_coulomb_integrals` - * :c:data:`mo_integrals_map` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`bitstring_to_list_ab` - * :c:func:`get_double_excitation` - * :c:func:`get_excitation_degree` - * :c:func:`get_mono_excitation` - * :c:func:`mono_excitation_wee` - - -.. c:function:: i_h_j_verbose: - - - File : :file:`determinants/slater_rules.irp.f` - - .. code:: fortran - - subroutine i_H_j_verbose(key_i,key_j,Nint,hij,hmono,hdouble,phase) - - - Returns $\langle i|H|j \rangle$ where $i$ and $j$ are determinants. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`elec_beta_num` - * :c:data:`mo_one_e_integrals` - * :c:data:`mo_two_e_integrals_in_map` - * :c:data:`elec_alpha_num` - * :c:data:`mo_integrals_map` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`bitstring_to_list_ab` - * :c:func:`get_double_excitation` - * :c:func:`get_excitation_degree` - * :c:func:`get_mono_excitation` - - -.. c:function:: i_h_psi: - - - File : :file:`determinants/slater_rules.irp.f` - - .. code:: fortran - - subroutine i_H_psi(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array) - - - Computes $\langle i|H|Psi \rangle = \sum_J c_J \langle i | H | J \rangle$. - - Uses filter_connected_i_H_psi0 to get all the $|J \rangle$ to which $|i \rangle$ - is connected. - The i_H_psi_minilist is much faster but requires to build the - minilists. - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`pt2_epstein_nesbet_2x2` - * :c:func:`pt2_epstein_nesbet_2x2_no_ci_diag` - * :c:func:`remove_small_contributions` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`filter_connected_i_h_psi0` - * :c:func:`i_h_j` - - -.. c:function:: i_h_psi_minilist: - - - File : :file:`determinants/slater_rules.irp.f` - - .. code:: fortran - - subroutine i_H_psi_minilist(key,keys,idx_key,N_minilist,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array) - - - Computes $\langle i|H|\Psi \rangle = \sum_J c_J \langle i|H|J\rangle$. - - Uses filter_connected_i_H_psi0 to get all the $|J \rangle$ to which $|i \rangle$ - is connected. The $|J\rangle$ are searched in short pre-computed lists. - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`pt2_dummy` - * :c:func:`pt2_epstein_nesbet` - * :c:func:`pt2_moller_plesset` - * :c:func:`pt2_qdpt` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`filter_connected_i_h_psi0` - * :c:func:`i_h_j` - - -.. c:function:: i_s2_psi_minilist: - - - File : :file:`determinants/s2.irp.f` - - .. code:: fortran - - subroutine i_S2_psi_minilist(key,keys,idx_key,N_minilist,coef,Nint,Ndet,Ndet_max,Nstate,i_S2_psi_array) - - - Computes $\langle i|S^2|\Psi \rangle = \sum_J c_J \langle i|S^2|J \rangle$. - - Uses filter_connected_i_H_psi0 to get all the $|J\rangle$ to which $|i\rangle$ - is connected. The $|J\rangle$ are searched in short pre-computed lists. - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`filter_connected_i_h_psi0` - * :c:func:`get_s2` - - -.. c:function:: i_wee_j_mono: - - - File : :file:`determinants/slater_rules_wee_mono.irp.f` - - .. code:: fortran - - subroutine i_Wee_j_mono(key_i,key_j,Nint,spin,hij) - - - Returns $\langle i|H|j \rangle$ where $i$ and $j$ are determinants differing by a - single excitation. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`big_array_coulomb_integrals` - * :c:data:`mo_two_e_integrals_in_map` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_1` - * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_2` - * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_3` - * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_4` - * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_n_int` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`get_mono_excitation_spin` - * :c:func:`mono_excitation_wee` - - -.. c:function:: is_connected_to: - - - File : :file:`determinants/connected_to_ref.irp.f` - - .. code:: fortran - - logical function is_connected_to(key,keys,Nint,Ndet) - - - Returns |true| if determinant ``key`` is connected to ``keys`` - - -.. c:function:: is_connected_to_by_mono: - - - File : :file:`determinants/connected_to_ref.irp.f` - - .. code:: fortran - - logical function is_connected_to_by_mono(key,keys,Nint,Ndet) - - - Returns |true| is ``key`` is connected to ``keys`` by a single excitation. - - -.. c:function:: is_in_wavefunction: - - - File : :file:`determinants/connected_to_ref.irp.f` - - .. code:: fortran - - logical function is_in_wavefunction(key,Nint) - - - |true| if the determinant ``det`` is in the wave function - - -.. c:function:: is_spin_flip_possible: - - - File : :file:`determinants/create_excitations.irp.f` - - .. code:: fortran - - logical function is_spin_flip_possible(key_in,i_flip,ispin) - - - returns |true| if the spin-flip of spin ispin in the orbital i_flip is possible - on key_in - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_int` - - -.. c:function:: make_s2_eigenfunction: - - - File : :file:`determinants/occ_pattern.irp.f` - - .. code:: fortran - - subroutine make_s2_eigenfunction - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_coef` - * :c:data:`psi_occ_pattern` - * :c:data:`psi_occ_pattern` - * :c:data:`elec_alpha_num` - * :c:data:`n_det` - * :c:data:`n_int` - * :c:data:`psi_det` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`run_cipsi` - * :c:func:`run_stochastic_cipsi` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`copy_h_apply_buffer_to_wf` - * :c:func:`fill_h_apply_buffer_no_selection` - * :c:func:`occ_pattern_to_dets` - * :c:func:`occ_pattern_to_dets_size` - * :c:func:`write_int` - * :c:func:`write_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:: mono_excitation_wee: - - - File : :file:`determinants/mono_excitations_bielec.irp.f` - - .. code:: fortran - - subroutine mono_excitation_wee(det_1,det_2,h,p,spin,phase,hij) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ref_closed_shell_bitmask` - * :c:data:`fock_wee_closed_shell` - * :c:data:`big_array_coulomb_integrals` - * :c:data:`n_int` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`i_h_j_two_e` - * :c:func:`i_wee_j_mono` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`bitstring_to_list_ab` - - -.. c:function:: occ_pattern_of_det: - - - File : :file:`determinants/occ_pattern.irp.f` - - .. code:: fortran - - subroutine occ_pattern_of_det(d,o,Nint) - - - Transforms a determinant to an occupation pattern - - occ(:,1) : Single occupations - - occ(:,2) : Double occupations - - - -.. c:function:: occ_pattern_search_key: - - - File : :file:`determinants/connected_to_ref.irp.f` - - .. code:: fortran - - integer*8 function occ_pattern_search_key(det,Nint) - - - Return an integer*8 corresponding to a determinant index for searching - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`elec_alpha_num` - - -.. c:function:: occ_pattern_to_dets: - - - File : :file:`determinants/occ_pattern.irp.f` - - .. code:: fortran - - subroutine occ_pattern_to_dets(o,d,sze,n_alpha,Nint) - - - Generate all possible determinants for a give occ_pattern - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`binom_int` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`make_s2_eigenfunction` - * :c:func:`make_selection_buffer_s2` - - -.. c:function:: occ_pattern_to_dets_size: - - - File : :file:`determinants/occ_pattern.irp.f` - - .. code:: fortran - - subroutine occ_pattern_to_dets_size(o,sze,n_alpha,Nint) - - - Number of possible determinants for a given occ_pattern - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`binom_int` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`make_s2_eigenfunction` - * :c:func:`make_selection_buffer_s2` - - -.. c:function:: pull_pt2: - - - File : :file:`determinants/h_apply.irp.f` - - .. code:: fortran - - subroutine pull_pt2(zmq_socket_pull,pt2,norm_pert,H_pert_diag,i_generator,N_st,n,task_id) - - - Pull |PT2| calculation in the collector - - -.. c:function:: push_pt2: - - - File : :file:`determinants/h_apply.irp.f` - - .. code:: fortran - - subroutine push_pt2(zmq_socket_push,pt2,norm_pert,H_pert_diag,i_generator,N_st,task_id) - - - Push |PT2| calculation to the collector - - -.. c:function:: read_dets: - - - File : :file:`determinants/determinants.irp.f` - - .. code:: fortran - - subroutine read_dets(det,Nint,Ndet) - - - Reads the determinants from the |EZFIO| file - - Called by: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_det` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`ezfio_get_determinants_bit_kind` - * :c:func:`ezfio_get_determinants_n_int` - * :c:func:`ezfio_get_determinants_psi_det` - - -.. c:function:: remove_duplicates_in_psi_det: - - - File : :file:`determinants/h_apply.irp.f` - - .. code:: fortran - - subroutine remove_duplicates_in_psi_det(found_duplicates) - - - Removes duplicate determinants in the wave function. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_coef` - * :c:data:`psi_det_sorted_bit` - * :c:data:`c0_weight` - * :c:data:`n_det` - * :c:data:`psi_det_sorted_bit` - * :c:data:`n_int` - * :c:data:`psi_det` - * :c:data:`psi_det_sorted` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`copy_h_apply_buffer_to_wf` - - Touches: - - .. hlist:: - :columns: 3 - - * :c:data:`n_det` - * :c:data:`c0_weight` - * :c:data:`psi_coef` - * :c:data:`psi_det_sorted_bit` - * :c:data:`psi_det` - * :c:data:`psi_det_sorted_bit` - - -.. c:function:: resize_h_apply_buffer: - - - File : :file:`determinants/h_apply.irp.f` - - .. code:: fortran - - subroutine resize_H_apply_buffer(new_size,iproc) - - - Resizes the H_apply buffer of proc iproc. The buffer lock should - be set before calling this function. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_states` - * :c:data:`h_apply_buffer_allocated` - * :c:data:`n_det` - * :c:data:`n_int` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`fill_h_apply_buffer_no_selection` - * :c:func:`fill_h_apply_buffer_selection` - - -.. c:function:: routine_example_psi_det: - - - File : :file:`determinants/example.irp.f` - - .. code:: fortran - - subroutine routine_example_psi_det - - - subroutine that illustrates the main features available in determinants using many determinants - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_coef` - * :c:data:`psi_det` - * :c:data:`n_states` - * :c:data:`n_det` - * :c:data:`n_int` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`example_determinants_psi_det` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`debug_det` - * :c:func:`get_excitation_degree_vector` - * :c:func:`i_h_j` - - -.. c:function:: s2_u_0: - - - File : :file:`determinants/s2.irp.f` - - .. code:: fortran - - subroutine S2_u_0(v_0,u_0,n,keys_tmp,Nint) - - - Computes v_0 = S^2|u_0> - - n : number of determinants - - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`s2_u_0_nstates` - - -.. c:function:: s2_u_0_nstates: - - - File : :file:`determinants/s2.irp.f` - - .. code:: fortran - - subroutine S2_u_0_nstates(v_0,u_0,n,keys_tmp,Nint,N_st,sze_8) - - - Computes v_0 = S^2|u_0> - - n : number of determinants - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ref_bitmask_energy` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`s2_u_0` - * :c:func:`u_0_s2_u_0` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`get_s2` - * :c:func:`sort_dets_ab_v` - * :c:func:`sort_dets_ba_v` - - -.. c:function:: save_natural_mos: - - - File : :file:`determinants/density_matrix.irp.f` - - .. code:: fortran - - subroutine save_natural_mos - - - Save natural orbitals, obtained by diagonalization of the one-body density matrix in - the |MO| basis - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`save_natorb` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`save_mos` - * :c:func:`set_natural_mos` - - Touches: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_occ` - - -.. c:function:: save_ref_determinant: - - - File : :file:`determinants/determinants.irp.f` - - .. code:: fortran - - subroutine save_ref_determinant - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_states` - * :c:data:`ref_bitmask` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`save_natorb` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`save_wavefunction_general` - - -.. c:function:: save_wavefunction: - - - File : :file:`determinants/determinants.irp.f` - - .. code:: fortran - - subroutine save_wavefunction - - - Save the wave function into the |EZFIO| file - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`read_wf` - * :c:data:`n_states` - * :c:data:`psi_det_sorted` - * :c:data:`n_det` - * :c:data:`mpi_master` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`run_cipsi` - * :c:func:`run_stochastic_cipsi` - * :c:func:`zmq_selection` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`save_wavefunction_general` - - -.. c:function:: save_wavefunction_general: - - - File : :file:`determinants/determinants.irp.f` - - .. code:: fortran - - subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef) - - - Save the wave function into the |EZFIO| file - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mpi_master` - * :c:data:`n_int` - * :c:data:`mo_label` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`save_ref_determinant` - * :c:func:`save_wavefunction` - * :c:func:`save_wavefunction_truncated` - * :c:func:`save_wavefunction_unsorted` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`ezfio_set_determinants_bit_kind` - * :c:func:`ezfio_set_determinants_mo_label` - * :c:func:`ezfio_set_determinants_n_det` - * :c:func:`ezfio_set_determinants_n_int` - * :c:func:`ezfio_set_determinants_n_states` - * :c:func:`ezfio_set_determinants_psi_coef` - * :c:func:`ezfio_set_determinants_psi_det` - * :c:func:`normalize` - * :c:func:`write_int` - - -.. c:function:: save_wavefunction_specified: - - - File : :file:`determinants/determinants.irp.f` - - .. code:: fortran - - subroutine save_wavefunction_specified(ndet,nstates,psidet,psicoef,ndetsave,index_det_save) - - - Save the wave function into the |EZFIO| file - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_int` - * :c:data:`mo_label` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`ezfio_set_determinants_bit_kind` - * :c:func:`ezfio_set_determinants_mo_label` - * :c:func:`ezfio_set_determinants_n_det` - * :c:func:`ezfio_set_determinants_n_int` - * :c:func:`ezfio_set_determinants_n_states` - * :c:func:`ezfio_set_determinants_psi_coef` - * :c:func:`ezfio_set_determinants_psi_det` - * :c:func:`write_int` - - -.. c:function:: save_wavefunction_truncated: - - - File : :file:`determinants/determinants.irp.f` - - .. code:: fortran - - subroutine save_wavefunction_truncated(thr) - - - Save the wave function into the |EZFIO| file - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_states` - * :c:data:`psi_det_sorted` - * :c:data:`n_det` - * :c:data:`mpi_master` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`save_wavefunction_general` - - -.. c:function:: save_wavefunction_unsorted: - - - File : :file:`determinants/determinants.irp.f` - - .. code:: fortran - - subroutine save_wavefunction_unsorted - - - Save the wave function into the |EZFIO| file - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_coef` - * :c:data:`psi_det` - * :c:data:`n_states` - * :c:data:`n_det` - * :c:data:`mpi_master` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`save_wavefunction_general` - - -.. c:function:: set_natural_mos: - - - File : :file:`determinants/density_matrix.irp.f` - - .. code:: fortran - - subroutine set_natural_mos - - - Set natural orbitals, obtained by diagonalization of the one-body density matrix - in the |MO| basis - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_occ` - * :c:data:`one_e_dm_mo` - * :c:data:`mo_num` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`save_natural_mos` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`mo_as_svd_vectors_of_mo_matrix_eig` - - Touches: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_occ` - - -.. c:function:: sort_dets_ab: - - - File : :file:`determinants/sort_dets_ab.irp.f` - - .. code:: fortran - - subroutine sort_dets_ab(key, idx, shortcut, N_key, Nint) - - - Deprecated routine - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`tamiser` - - -.. c:function:: sort_dets_ab_v: - - - File : :file:`determinants/sort_dets_ab.irp.f` - - .. code:: fortran - - subroutine sort_dets_ab_v(key_in, key_out, idx, shortcut, version, N_key, Nint) - - - Deprecated routine - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`s2_u_0_nstates` - * :c:func:`sort_dets_ba_v` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`tamiser` - - -.. c:function:: sort_dets_ba_v: - - - File : :file:`determinants/sort_dets_ab.irp.f` - - .. code:: fortran - - subroutine sort_dets_ba_v(key_in, key_out, idx, shortcut, version, N_key, Nint) - - - Deprecated routine - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`s2_u_0_nstates` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`sort_dets_ab_v` - - -.. c:function:: sort_dets_by_det_search_key: - - - File : :file:`determinants/determinants.irp.f` - - .. code:: fortran - - subroutine sort_dets_by_det_search_key(Ndet, det_in, coef_in, sze, det_out, coef_out, N_st) - - - Determinants are sorted according to their :c:func:`det_search_key`. - Useful to accelerate the search of a random determinant in the wave - function. - - /!\ The first dimension of coef_out and coef_in need to be psi_det_size - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_int` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_cas_sorted_bit` - * :c:data:`psi_det_sorted_bit` - * :c:data:`psi_non_cas_sorted_bit` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`i8sort` - - -.. c:function:: spin_det_search_key: - - - File : :file:`determinants/spindeterminants.irp.f` - - .. code:: fortran - - integer*8 function spin_det_search_key(det,Nint) - - - Returns an integer(8) corresponding to a determinant index for searching - - -.. c:function:: tamiser: - - - File : :file:`determinants/sort_dets_ab.irp.f` - - .. code:: fortran - - subroutine tamiser(key, idx, no, n, Nint, N_key) - - - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`sort_dets_ab` - * :c:func:`sort_dets_ab_v` - - -.. c:function:: u_0_s2_u_0: - - - File : :file:`determinants/s2.irp.f` - - .. code:: fortran - - subroutine u_0_S2_u_0(e_0,u_0,n,keys_tmp,Nint,N_st,sze_8) - - - Computes e_0 = / - - n : number of determinants - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`s_z` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:data:`ci_electronic_energy` - * :c:data:`s2_values` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`s2_u_0_nstates` - - -.. c:function:: wf_of_psi_bilinear_matrix: - - - File : :file:`determinants/spindeterminants.irp.f` - - .. code:: fortran - - subroutine wf_of_psi_bilinear_matrix(truncate) - - - Generate a wave function containing all possible products - of $\alpha$ and $\beta$ determinants - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_coef` - * :c:data:`psi_det_beta_unique` - * :c:data:`psi_det_alpha_unique` - * :c:data:`n_states` - * :c:data:`n_det` - * :c:data:`psi_bilinear_matrix_values` - * :c:data:`n_int` - * :c:data:`psi_det` - * :c:data:`psi_det_sorted` - - Touches: - - .. hlist:: - :columns: 3 - - * :c:data:`n_det` - * :c:data:`psi_coef` - * :c:data:`psi_det` - - -.. c:function:: write_spindeterminants: - - - File : :file:`determinants/spindeterminants.irp.f` - - .. code:: fortran - - subroutine write_spindeterminants - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_det_beta_unique` - * :c:data:`psi_det_alpha_unique` - * :c:data:`n_states` - * :c:data:`n_det` - * :c:data:`psi_bilinear_matrix_values` - * :c:data:`n_int` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`ezfio_set_spindeterminants_bit_kind` - * :c:func:`ezfio_set_spindeterminants_n_det` - * :c:func:`ezfio_set_spindeterminants_n_det_alpha` - * :c:func:`ezfio_set_spindeterminants_n_det_beta` - * :c:func:`ezfio_set_spindeterminants_n_int` - * :c:func:`ezfio_set_spindeterminants_n_states` - * :c:func:`ezfio_set_spindeterminants_psi_coef_matrix_columns` - * :c:func:`ezfio_set_spindeterminants_psi_coef_matrix_rows` - * :c:func:`ezfio_set_spindeterminants_psi_coef_matrix_values` - * :c:func:`ezfio_set_spindeterminants_psi_det_alpha` - * :c:func:`ezfio_set_spindeterminants_psi_det_beta` - - -.. c:function:: zmq_get_n_det: - - - File : :file:`determinants/zmq.irp.f_template_379` - - .. code:: fortran - - integer function zmq_get_N_det(zmq_to_qp_run_socket, worker_id) - - - Get N_det from the qp_run scheduler - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`zmq_state` - * :c:data:`n_det` - * :c:data:`mpi_master` - - -.. c:function:: zmq_get_n_det_alpha_unique: - - - File : :file:`determinants/zmq.irp.f_template_379` - - .. code:: fortran - - integer function zmq_get_N_det_alpha_unique(zmq_to_qp_run_socket, worker_id) - - - Get N_det_alpha_unique from the qp_run scheduler - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_det_alpha_unique` - * :c:data:`zmq_state` - * :c:data:`mpi_master` - - -.. c:function:: zmq_get_n_det_beta_unique: - - - File : :file:`determinants/zmq.irp.f_template_379` - - .. code:: fortran - - integer function zmq_get_N_det_beta_unique(zmq_to_qp_run_socket, worker_id) - - - Get N_det_beta_unique from the qp_run scheduler - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_det_beta_unique` - * :c:data:`zmq_state` - * :c:data:`mpi_master` - - -.. c:function:: zmq_get_n_states: - - - File : :file:`determinants/zmq.irp.f_template_379` - - .. code:: fortran - - integer function zmq_get_N_states(zmq_to_qp_run_socket, worker_id) - - - Get N_states from the qp_run scheduler - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_states` - * :c:data:`zmq_state` - * :c:data:`mpi_master` - - -.. c:function:: zmq_get_psi: - - - File : :file:`determinants/zmq.irp.f` - - .. code:: fortran - - integer function zmq_get_psi(zmq_to_qp_run_socket, worker_id) - - - Get the wave function from the qp_run scheduler - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_coef` - * :c:data:`psi_det` - * :c:data:`n_states` - * :c:data:`n_det` - * :c:data:`psi_det_size` - - Touches: - - .. hlist:: - :columns: 3 - - * :c:data:`n_det` - * :c:data:`n_states` - * :c:data:`psi_coef` - * :c:data:`psi_det` - * :c:data:`psi_det_size` - - -.. c:function:: zmq_get_psi_bilinear: - - - File : :file:`determinants/zmq.irp.f` - - .. code:: fortran - - integer function zmq_get_psi_bilinear(zmq_to_qp_run_socket, worker_id) - - - Get the wave function from the qp_run scheduler - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_coef` - * :c:data:`psi_det_beta_unique` - * :c:data:`psi_bilinear_matrix_values` - * :c:data:`psi_det_alpha_unique` - * :c:data:`n_states` - * :c:data:`psi_bilinear_matrix_values` - * :c:data:`psi_bilinear_matrix_values` - * :c:data:`n_det` - * :c:data:`psi_det_alpha_unique` - * :c:data:`psi_det_beta_unique` - * :c:data:`psi_det_size` - * :c:data:`psi_det` - * :c:data:`psi_bilinear_matrix_values` - - Touches: - - .. hlist:: - :columns: 3 - - * :c:data:`n_det` - * :c:data:`psi_det_alpha_unique` - * :c:data:`psi_det_beta_unique` - * :c:data:`n_states` - * :c:data:`psi_bilinear_matrix_values` - * :c:data:`psi_bilinear_matrix_values` - * :c:data:`psi_bilinear_matrix_values` - * :c:data:`psi_bilinear_matrix_values` - * :c:data:`psi_coef` - * :c:data:`psi_det` - * :c:data:`psi_det_alpha_unique` - * :c:data:`psi_det_beta_unique` - * :c:data:`psi_det_size` - - -.. c:function:: zmq_get_psi_bilinear_matrix_columns: - - - File : :file:`determinants/zmq.irp.f_template_500` - - .. code:: fortran - - integer*8 function zmq_get_psi_bilinear_matrix_columns(zmq_to_qp_run_socket,worker_id) - - - Get psi_bilinear_matrix_columns on the qp_run scheduler - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_bilinear_matrix_values` - - -.. c:function:: zmq_get_psi_bilinear_matrix_order: - - - File : :file:`determinants/zmq.irp.f_template_500` - - .. code:: fortran - - integer*8 function zmq_get_psi_bilinear_matrix_order(zmq_to_qp_run_socket,worker_id) - - - Get psi_bilinear_matrix_order on the qp_run scheduler - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_bilinear_matrix_values` - - -.. c:function:: zmq_get_psi_bilinear_matrix_rows: - - - File : :file:`determinants/zmq.irp.f_template_500` - - .. code:: fortran - - integer*8 function zmq_get_psi_bilinear_matrix_rows(zmq_to_qp_run_socket,worker_id) - - - Get psi_bilinear_matrix_rows on the qp_run scheduler - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_bilinear_matrix_values` - - -.. c:function:: zmq_get_psi_bilinear_matrix_values: - - - File : :file:`determinants/zmq.irp.f_template_564` - - .. code:: fortran - - integer*8 function zmq_get_psi_bilinear_matrix_values(zmq_to_qp_run_socket,worker_id) - - - get psi_bilinear_matrix_values on the qp_run scheduler - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_bilinear_matrix_values` - - -.. c:function:: zmq_get_psi_coef: - - - File : :file:`determinants/zmq.irp.f_template_564` - - .. code:: fortran - - integer*8 function zmq_get_psi_coef(zmq_to_qp_run_socket,worker_id) - - - get psi_coef on the qp_run scheduler - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_coef` - - -.. c:function:: zmq_get_psi_det: - - - File : :file:`determinants/zmq.irp.f_template_440` - - .. code:: fortran - - integer*8 function zmq_get_psi_det(zmq_to_qp_run_socket,worker_id) - - - Get psi_det on the qp_run scheduler - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_det` - - -.. c:function:: zmq_get_psi_det_alpha_unique: - - - File : :file:`determinants/zmq.irp.f_template_440` - - .. code:: fortran - - integer*8 function zmq_get_psi_det_alpha_unique(zmq_to_qp_run_socket,worker_id) - - - Get psi_det_alpha_unique on the qp_run scheduler - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_det_alpha_unique` - - -.. c:function:: zmq_get_psi_det_beta_unique: - - - File : :file:`determinants/zmq.irp.f_template_440` - - .. code:: fortran - - integer*8 function zmq_get_psi_det_beta_unique(zmq_to_qp_run_socket,worker_id) - - - Get psi_det_beta_unique on the qp_run scheduler - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_det_beta_unique` - - -.. c:function:: zmq_get_psi_det_size: - - - File : :file:`determinants/zmq.irp.f_template_379` - - .. code:: fortran - - integer function zmq_get_psi_det_size(zmq_to_qp_run_socket, worker_id) - - - Get psi_det_size from the qp_run scheduler - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`zmq_state` - * :c:data:`psi_det_size` - * :c:data:`mpi_master` - - -.. c:function:: zmq_get_psi_notouch: - - - File : :file:`determinants/zmq.irp.f` - - .. code:: fortran - - integer function zmq_get_psi_notouch(zmq_to_qp_run_socket, worker_id) - - - Get the wave function from the qp_run scheduler - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_coef` - * :c:data:`psi_det` - * :c:data:`n_states` - * :c:data:`n_int` - * :c:data:`psi_det_size` - - -.. c:function:: zmq_put_n_det: - - - File : :file:`determinants/zmq.irp.f_template_379` - - .. code:: fortran - - integer function zmq_put_N_det(zmq_to_qp_run_socket,worker_id) - - - Put N_det on the qp_run scheduler - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`zmq_state` - * :c:data:`n_det` - - -.. c:function:: zmq_put_n_det_alpha_unique: - - - File : :file:`determinants/zmq.irp.f_template_379` - - .. code:: fortran - - integer function zmq_put_N_det_alpha_unique(zmq_to_qp_run_socket,worker_id) - - - Put N_det_alpha_unique on the qp_run scheduler - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_det_alpha_unique` - * :c:data:`zmq_state` - - -.. c:function:: zmq_put_n_det_beta_unique: - - - File : :file:`determinants/zmq.irp.f_template_379` - - .. code:: fortran - - integer function zmq_put_N_det_beta_unique(zmq_to_qp_run_socket,worker_id) - - - Put N_det_beta_unique on the qp_run scheduler - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_det_beta_unique` - * :c:data:`zmq_state` - - -.. c:function:: zmq_put_n_states: - - - File : :file:`determinants/zmq.irp.f_template_379` - - .. code:: fortran - - integer function zmq_put_N_states(zmq_to_qp_run_socket,worker_id) - - - Put N_states on the qp_run scheduler - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_states` - * :c:data:`zmq_state` - - -.. c:function:: zmq_put_psi: - - - File : :file:`determinants/zmq.irp.f` - - .. code:: fortran - - integer function zmq_put_psi(zmq_to_qp_run_socket,worker_id) - - - Put the wave function on the qp_run scheduler - - -.. c:function:: zmq_put_psi_bilinear: - - - File : :file:`determinants/zmq.irp.f` - - .. code:: fortran - - integer function zmq_put_psi_bilinear(zmq_to_qp_run_socket,worker_id) - - - Put the wave function on the qp_run scheduler - - -.. c:function:: zmq_put_psi_bilinear_matrix_columns: - - - File : :file:`determinants/zmq.irp.f_template_500` - - .. code:: fortran - - integer*8 function zmq_put_psi_bilinear_matrix_columns(zmq_to_qp_run_socket,worker_id) - - - Put psi_bilinear_matrix_columns on the qp_run scheduler - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_bilinear_matrix_values` - - -.. c:function:: zmq_put_psi_bilinear_matrix_order: - - - File : :file:`determinants/zmq.irp.f_template_500` - - .. code:: fortran - - integer*8 function zmq_put_psi_bilinear_matrix_order(zmq_to_qp_run_socket,worker_id) - - - Put psi_bilinear_matrix_order on the qp_run scheduler - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_bilinear_matrix_values` - - -.. c:function:: zmq_put_psi_bilinear_matrix_rows: - - - File : :file:`determinants/zmq.irp.f_template_500` - - .. code:: fortran - - integer*8 function zmq_put_psi_bilinear_matrix_rows(zmq_to_qp_run_socket,worker_id) - - - Put psi_bilinear_matrix_rows on the qp_run scheduler - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_bilinear_matrix_values` - - -.. c:function:: zmq_put_psi_bilinear_matrix_values: - - - File : :file:`determinants/zmq.irp.f_template_564` - - .. code:: fortran - - integer*8 function zmq_put_psi_bilinear_matrix_values(zmq_to_qp_run_socket,worker_id) - - - Put psi_bilinear_matrix_values on the qp_run scheduler - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_bilinear_matrix_values` - - -.. c:function:: zmq_put_psi_coef: - - - File : :file:`determinants/zmq.irp.f_template_564` - - .. code:: fortran - - integer*8 function zmq_put_psi_coef(zmq_to_qp_run_socket,worker_id) - - - Put psi_coef on the qp_run scheduler - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_coef` - - -.. c:function:: zmq_put_psi_det: - - - File : :file:`determinants/zmq.irp.f_template_440` - - .. code:: fortran - - integer*8 function zmq_put_psi_det(zmq_to_qp_run_socket,worker_id) - - - Put psi_det on the qp_run scheduler - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_det` - - -.. c:function:: zmq_put_psi_det_alpha_unique: - - - File : :file:`determinants/zmq.irp.f_template_440` - - .. code:: fortran - - integer*8 function zmq_put_psi_det_alpha_unique(zmq_to_qp_run_socket,worker_id) - - - Put psi_det_alpha_unique on the qp_run scheduler - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_det_alpha_unique` - - -.. c:function:: zmq_put_psi_det_beta_unique: - - - File : :file:`determinants/zmq.irp.f_template_440` - - .. code:: fortran - - integer*8 function zmq_put_psi_det_beta_unique(zmq_to_qp_run_socket,worker_id) - - - Put psi_det_beta_unique on the qp_run scheduler - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`psi_det_beta_unique` - - -.. c:function:: zmq_put_psi_det_size: - - - File : :file:`determinants/zmq.irp.f_template_379` - - .. code:: fortran - - integer function zmq_put_psi_det_size(zmq_to_qp_run_socket,worker_id) - - - Put psi_det_size on the qp_run scheduler - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`zmq_state` - * :c:data:`psi_det_size` - diff --git a/docs/source/modules/dft_keywords.rst b/docs/source/modules/dft_keywords.rst deleted file mode 100644 index a2ad749a..00000000 --- a/docs/source/modules/dft_keywords.rst +++ /dev/null @@ -1,68 +0,0 @@ -.. _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, such as: - -* :option:`dft_keywords exchange_functional` -* :option:`dft_keywords correlation_functional` -* :option:`dft_keywords HF_exchange` : only relevent for the :c:func:`rs_ks_scf` program - -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` - - diff --git a/docs/source/modules/dft_utils_in_r.rst b/docs/source/modules/dft_utils_in_r.rst deleted file mode 100644 index 4a011cc8..00000000 --- a/docs/source/modules/dft_utils_in_r.rst +++ /dev/null @@ -1,876 +0,0 @@ -.. _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) - double precision, allocatable :: aos_grad_in_r_array_transp (n_points_final_grid,ao_num,3) - double precision, allocatable :: aos_grad_in_r_array_transp_xyz (3,n_points_final_grid,ao_num) - - - aos_grad_in_r_array(i,j,k) = value of the kth component of the gradient of ith ao on the jth grid point - - 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` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`aos_sr_vc_alpha_pbe_w` - * :c:data:`aos_vc_alpha_pbe_w` - * :c:data:`mos_grad_in_r_array` - * :c:data:`potential_sr_x_alpha_ao_pbe` - * :c:data:`potential_x_alpha_ao_pbe` - - -.. 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 (ao_num,n_points_final_grid,3) - double precision, allocatable :: aos_grad_in_r_array_transp (n_points_final_grid,ao_num,3) - double precision, allocatable :: aos_grad_in_r_array_transp_xyz (3,n_points_final_grid,ao_num) - - - aos_grad_in_r_array(i,j,k) = value of the kth component of the gradient of ith ao on the jth grid point - - 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` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`aos_sr_vc_alpha_pbe_w` - * :c:data:`aos_vc_alpha_pbe_w` - * :c:data:`mos_grad_in_r_array` - * :c:data:`potential_sr_x_alpha_ao_pbe` - * :c:data:`potential_x_alpha_ao_pbe` - - -.. 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 (ao_num,n_points_final_grid,3) - double precision, allocatable :: aos_grad_in_r_array_transp (n_points_final_grid,ao_num,3) - double precision, allocatable :: aos_grad_in_r_array_transp_xyz (3,n_points_final_grid,ao_num) - - - aos_grad_in_r_array(i,j,k) = value of the kth component of the gradient of ith ao on the jth grid point - - 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` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`aos_sr_vc_alpha_pbe_w` - * :c:data:`aos_vc_alpha_pbe_w` - * :c:data:`mos_grad_in_r_array` - * :c:data:`potential_sr_x_alpha_ao_pbe` - * :c:data:`potential_x_alpha_ao_pbe` - - -.. 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_vc_alpha_lda_w` - * :c:data:`aos_vc_alpha_pbe_w` - * :c:data:`potential_sr_c_alpha_ao_lda` - * :c:data:`potential_sr_x_alpha_ao_lda` - * :c:data:`potential_sr_x_alpha_ao_pbe` - * :c:data:`potential_x_alpha_ao_lda` - * :c:data:`potential_x_alpha_ao_pbe` - - -.. 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_vc_alpha_lda_w` - * :c:data:`aos_vc_alpha_pbe_w` - * :c:data:`potential_sr_c_alpha_ao_lda` - * :c:data:`potential_sr_x_alpha_ao_lda` - * :c:data:`potential_sr_x_alpha_ao_pbe` - * :c:data:`potential_x_alpha_ao_lda` - * :c:data:`potential_x_alpha_ao_pbe` - - -.. 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_vc_alpha_lda_w` - * :c:data:`energy_sr_x_lda` - * :c:data:`energy_x_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_vc_alpha_pbe_w` - * :c:data:`energy_sr_x_pbe` - * :c:data:`energy_x_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_vc_alpha_pbe_w` - * :c:data:`energy_sr_x_pbe` - * :c:data:`energy_x_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_vc_alpha_lda_w` - * :c:data:`energy_sr_x_lda` - * :c:data:`energy_x_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_vc_alpha_pbe_w` - * :c:data:`energy_sr_x_pbe` - * :c:data:`energy_x_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_vc_alpha_pbe_w` - * :c:data:`energy_sr_x_pbe` - * :c:data:`energy_x_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` - diff --git a/docs/source/modules/dft_utils_one_e.rst b/docs/source/modules/dft_utils_one_e.rst deleted file mode 100644 index 3124a68a..00000000 --- a/docs/source/modules/dft_utils_one_e.rst +++ /dev/null @@ -1,3765 +0,0 @@ -.. _module_dft_utils_one_e: - -.. program:: dft_utils_one_e - -.. default-role:: option - -=============== -dft_utils_one_e -=============== - -This module contains all the one-body related quantities needed to perform DFT or RS-DFT calculations. -Therefore, it contains most of the properties which depends on the one-body density and density matrix. - -The most important files and variables are: - -* The general *providers* for the x/c energies in :file:`e_xc_general.irp.f` -* The general *providers* for the x/c potentials in :file:`pot_general.irp.f` -* The short-range hartree operator and all related quantities in :file:`sr_coulomb.irp.f` - -These *providers* will be used in many DFT-related programs, such as :file:`ks_scf.irp.f` or :file:`rs_ks_scf.irp.f`. -It is also needed to compute the effective one-body operator needed in multi-determinant RS-DFT (see plugins by eginer). - -Some other interesting quantities: - -* The LDA and PBE *providers* for the x/c energies in :file:`e_xc.irp.f` and :file:`sr_exc.irp.f` -* The LDA and PBE *providers* for the x/c potentials on the AO basis in :file:`pot_ao.irp.f` and :file:`sr_pot_ao.irp.f` -* The :math:`h_{core}` energy computed directly with the one-body density matrix in :file:`one_e_energy_dft.irp.f` -* LDA and PBE short-range functionals *subroutines* in :file:`exc_sr_lda.irp.f` and :file:`exc_sr_pbe.irp.f` - - - - - -Providers ---------- - -.. c:var:: ao_effective_one_e_potential - - - File : :file:`dft_utils_one_e/effective_pot.irp.f` - - .. code:: fortran - - double precision, allocatable :: ao_effective_one_e_potential (ao_num,ao_num,N_states) - double precision, allocatable :: ao_effective_one_e_potential_without_kin (ao_num,ao_num,N_states) - - - ao_effective_one_e_potential(i,j) = :math:`\rangle i_{AO}| v_{H}^{sr} |j_{AO}\rangle + \rangle i_{AO}| h_{core} |j_{AO}\rangle + \rangle i_{AO}|v_{xc} |j_{AO}\rangle` - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_num` - * :c:data:`effective_one_e_potential` - * :c:data:`mo_coef` - * :c:data:`mo_num` - * :c:data:`n_states` - - - -.. c:var:: ao_effective_one_e_potential_without_kin - - - File : :file:`dft_utils_one_e/effective_pot.irp.f` - - .. code:: fortran - - double precision, allocatable :: ao_effective_one_e_potential (ao_num,ao_num,N_states) - double precision, allocatable :: ao_effective_one_e_potential_without_kin (ao_num,ao_num,N_states) - - - ao_effective_one_e_potential(i,j) = :math:`\rangle i_{AO}| v_{H}^{sr} |j_{AO}\rangle + \rangle i_{AO}| h_{core} |j_{AO}\rangle + \rangle i_{AO}|v_{xc} |j_{AO}\rangle` - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_num` - * :c:data:`effective_one_e_potential` - * :c:data:`mo_coef` - * :c:data:`mo_num` - * :c:data:`n_states` - - - -.. c:var:: aos_dsr_vc_alpha_pbe_w - - - File : :file:`dft_utils_one_e/sr_pot_ao.irp.f` - - .. code:: fortran - - double precision, allocatable :: aos_sr_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_sr_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_sr_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_sr_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - - - aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j) - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_num` - * :c:data:`aos_grad_in_r_array` - * :c:data:`aos_in_r_array` - * :c:data:`correlation_functional` - * :c:data:`exchange_functional` - * :c:data:`final_grid_points` - * :c:data:`mu_erf_dft` - * :c:data:`n_points_final_grid` - * :c:data:`n_states` - * :c:data:`one_e_dm_and_grad_alpha_in_r` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`potential_sr_x_alpha_ao_pbe` - - -.. c:var:: aos_dsr_vc_beta_pbe_w - - - File : :file:`dft_utils_one_e/sr_pot_ao.irp.f` - - .. code:: fortran - - double precision, allocatable :: aos_sr_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_sr_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_sr_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_sr_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - - - aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j) - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_num` - * :c:data:`aos_grad_in_r_array` - * :c:data:`aos_in_r_array` - * :c:data:`correlation_functional` - * :c:data:`exchange_functional` - * :c:data:`final_grid_points` - * :c:data:`mu_erf_dft` - * :c:data:`n_points_final_grid` - * :c:data:`n_states` - * :c:data:`one_e_dm_and_grad_alpha_in_r` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`potential_sr_x_alpha_ao_pbe` - - -.. c:var:: aos_dsr_vx_alpha_pbe_w - - - File : :file:`dft_utils_one_e/sr_pot_ao.irp.f` - - .. code:: fortran - - double precision, allocatable :: aos_sr_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_sr_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_sr_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_sr_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - - - aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j) - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_num` - * :c:data:`aos_grad_in_r_array` - * :c:data:`aos_in_r_array` - * :c:data:`correlation_functional` - * :c:data:`exchange_functional` - * :c:data:`final_grid_points` - * :c:data:`mu_erf_dft` - * :c:data:`n_points_final_grid` - * :c:data:`n_states` - * :c:data:`one_e_dm_and_grad_alpha_in_r` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`potential_sr_x_alpha_ao_pbe` - - -.. c:var:: aos_dsr_vx_beta_pbe_w - - - File : :file:`dft_utils_one_e/sr_pot_ao.irp.f` - - .. code:: fortran - - double precision, allocatable :: aos_sr_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_sr_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_sr_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_sr_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - - - aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j) - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_num` - * :c:data:`aos_grad_in_r_array` - * :c:data:`aos_in_r_array` - * :c:data:`correlation_functional` - * :c:data:`exchange_functional` - * :c:data:`final_grid_points` - * :c:data:`mu_erf_dft` - * :c:data:`n_points_final_grid` - * :c:data:`n_states` - * :c:data:`one_e_dm_and_grad_alpha_in_r` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`potential_sr_x_alpha_ao_pbe` - - -.. c:var:: aos_dvc_alpha_pbe_w - - - File : :file:`dft_utils_one_e/pot_ao.irp.f` - - .. code:: fortran - - double precision, allocatable :: aos_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - - - aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j) - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_num` - * :c:data:`aos_grad_in_r_array` - * :c:data:`aos_in_r_array` - * :c:data:`correlation_functional` - * :c:data:`exchange_functional` - * :c:data:`final_grid_points` - * :c:data:`n_points_final_grid` - * :c:data:`n_states` - * :c:data:`one_e_dm_and_grad_alpha_in_r` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`potential_x_alpha_ao_pbe` - - -.. c:var:: aos_dvc_beta_pbe_w - - - File : :file:`dft_utils_one_e/pot_ao.irp.f` - - .. code:: fortran - - double precision, allocatable :: aos_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - - - aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j) - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_num` - * :c:data:`aos_grad_in_r_array` - * :c:data:`aos_in_r_array` - * :c:data:`correlation_functional` - * :c:data:`exchange_functional` - * :c:data:`final_grid_points` - * :c:data:`n_points_final_grid` - * :c:data:`n_states` - * :c:data:`one_e_dm_and_grad_alpha_in_r` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`potential_x_alpha_ao_pbe` - - -.. c:var:: aos_dvx_alpha_pbe_w - - - File : :file:`dft_utils_one_e/pot_ao.irp.f` - - .. code:: fortran - - double precision, allocatable :: aos_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - - - aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j) - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_num` - * :c:data:`aos_grad_in_r_array` - * :c:data:`aos_in_r_array` - * :c:data:`correlation_functional` - * :c:data:`exchange_functional` - * :c:data:`final_grid_points` - * :c:data:`n_points_final_grid` - * :c:data:`n_states` - * :c:data:`one_e_dm_and_grad_alpha_in_r` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`potential_x_alpha_ao_pbe` - - -.. c:var:: aos_dvx_beta_pbe_w - - - File : :file:`dft_utils_one_e/pot_ao.irp.f` - - .. code:: fortran - - double precision, allocatable :: aos_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - - - aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j) - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_num` - * :c:data:`aos_grad_in_r_array` - * :c:data:`aos_in_r_array` - * :c:data:`correlation_functional` - * :c:data:`exchange_functional` - * :c:data:`final_grid_points` - * :c:data:`n_points_final_grid` - * :c:data:`n_states` - * :c:data:`one_e_dm_and_grad_alpha_in_r` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`potential_x_alpha_ao_pbe` - - -.. c:var:: aos_sr_vc_alpha_lda_w - - - File : :file:`dft_utils_one_e/sr_pot_ao.irp.f` - - .. code:: fortran - - double precision, allocatable :: aos_sr_vc_alpha_lda_w (n_points_final_grid,ao_num,N_states) - double precision, allocatable :: aos_sr_vc_beta_lda_w (n_points_final_grid,ao_num,N_states) - double precision, allocatable :: aos_sr_vx_alpha_lda_w (n_points_final_grid,ao_num,N_states) - double precision, allocatable :: aos_sr_vx_beta_lda_w (n_points_final_grid,ao_num,N_states) - - - aos_sr_vxc_alpha_LDA_w(j,i) = ao_i(r_j) * (sr_v^x_alpha(r_j) + sr_v^c_alpha(r_j)) * W(r_j) - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_num` - * :c:data:`aos_in_r_array` - * :c:data:`final_grid_points` - * :c:data:`mu_erf_dft` - * :c:data:`n_points_final_grid` - * :c:data:`n_states` - * :c:data:`one_e_dm_alpha_at_r` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`potential_sr_c_alpha_ao_lda` - * :c:data:`potential_sr_x_alpha_ao_lda` - - -.. c:var:: aos_sr_vc_alpha_pbe_w - - - File : :file:`dft_utils_one_e/sr_pot_ao.irp.f` - - .. code:: fortran - - double precision, allocatable :: aos_sr_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_sr_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_sr_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_sr_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - - - aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j) - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_num` - * :c:data:`aos_grad_in_r_array` - * :c:data:`aos_in_r_array` - * :c:data:`correlation_functional` - * :c:data:`exchange_functional` - * :c:data:`final_grid_points` - * :c:data:`mu_erf_dft` - * :c:data:`n_points_final_grid` - * :c:data:`n_states` - * :c:data:`one_e_dm_and_grad_alpha_in_r` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`potential_sr_x_alpha_ao_pbe` - - -.. c:var:: aos_sr_vc_beta_lda_w - - - File : :file:`dft_utils_one_e/sr_pot_ao.irp.f` - - .. code:: fortran - - double precision, allocatable :: aos_sr_vc_alpha_lda_w (n_points_final_grid,ao_num,N_states) - double precision, allocatable :: aos_sr_vc_beta_lda_w (n_points_final_grid,ao_num,N_states) - double precision, allocatable :: aos_sr_vx_alpha_lda_w (n_points_final_grid,ao_num,N_states) - double precision, allocatable :: aos_sr_vx_beta_lda_w (n_points_final_grid,ao_num,N_states) - - - aos_sr_vxc_alpha_LDA_w(j,i) = ao_i(r_j) * (sr_v^x_alpha(r_j) + sr_v^c_alpha(r_j)) * W(r_j) - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_num` - * :c:data:`aos_in_r_array` - * :c:data:`final_grid_points` - * :c:data:`mu_erf_dft` - * :c:data:`n_points_final_grid` - * :c:data:`n_states` - * :c:data:`one_e_dm_alpha_at_r` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`potential_sr_c_alpha_ao_lda` - * :c:data:`potential_sr_x_alpha_ao_lda` - - -.. c:var:: aos_sr_vc_beta_pbe_w - - - File : :file:`dft_utils_one_e/sr_pot_ao.irp.f` - - .. code:: fortran - - double precision, allocatable :: aos_sr_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_sr_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_sr_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_sr_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - - - aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j) - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_num` - * :c:data:`aos_grad_in_r_array` - * :c:data:`aos_in_r_array` - * :c:data:`correlation_functional` - * :c:data:`exchange_functional` - * :c:data:`final_grid_points` - * :c:data:`mu_erf_dft` - * :c:data:`n_points_final_grid` - * :c:data:`n_states` - * :c:data:`one_e_dm_and_grad_alpha_in_r` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`potential_sr_x_alpha_ao_pbe` - - -.. c:var:: aos_sr_vx_alpha_lda_w - - - File : :file:`dft_utils_one_e/sr_pot_ao.irp.f` - - .. code:: fortran - - double precision, allocatable :: aos_sr_vc_alpha_lda_w (n_points_final_grid,ao_num,N_states) - double precision, allocatable :: aos_sr_vc_beta_lda_w (n_points_final_grid,ao_num,N_states) - double precision, allocatable :: aos_sr_vx_alpha_lda_w (n_points_final_grid,ao_num,N_states) - double precision, allocatable :: aos_sr_vx_beta_lda_w (n_points_final_grid,ao_num,N_states) - - - aos_sr_vxc_alpha_LDA_w(j,i) = ao_i(r_j) * (sr_v^x_alpha(r_j) + sr_v^c_alpha(r_j)) * W(r_j) - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_num` - * :c:data:`aos_in_r_array` - * :c:data:`final_grid_points` - * :c:data:`mu_erf_dft` - * :c:data:`n_points_final_grid` - * :c:data:`n_states` - * :c:data:`one_e_dm_alpha_at_r` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`potential_sr_c_alpha_ao_lda` - * :c:data:`potential_sr_x_alpha_ao_lda` - - -.. c:var:: aos_sr_vx_alpha_pbe_w - - - File : :file:`dft_utils_one_e/sr_pot_ao.irp.f` - - .. code:: fortran - - double precision, allocatable :: aos_sr_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_sr_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_sr_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_sr_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - - - aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j) - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_num` - * :c:data:`aos_grad_in_r_array` - * :c:data:`aos_in_r_array` - * :c:data:`correlation_functional` - * :c:data:`exchange_functional` - * :c:data:`final_grid_points` - * :c:data:`mu_erf_dft` - * :c:data:`n_points_final_grid` - * :c:data:`n_states` - * :c:data:`one_e_dm_and_grad_alpha_in_r` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`potential_sr_x_alpha_ao_pbe` - - -.. c:var:: aos_sr_vx_beta_lda_w - - - File : :file:`dft_utils_one_e/sr_pot_ao.irp.f` - - .. code:: fortran - - double precision, allocatable :: aos_sr_vc_alpha_lda_w (n_points_final_grid,ao_num,N_states) - double precision, allocatable :: aos_sr_vc_beta_lda_w (n_points_final_grid,ao_num,N_states) - double precision, allocatable :: aos_sr_vx_alpha_lda_w (n_points_final_grid,ao_num,N_states) - double precision, allocatable :: aos_sr_vx_beta_lda_w (n_points_final_grid,ao_num,N_states) - - - aos_sr_vxc_alpha_LDA_w(j,i) = ao_i(r_j) * (sr_v^x_alpha(r_j) + sr_v^c_alpha(r_j)) * W(r_j) - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_num` - * :c:data:`aos_in_r_array` - * :c:data:`final_grid_points` - * :c:data:`mu_erf_dft` - * :c:data:`n_points_final_grid` - * :c:data:`n_states` - * :c:data:`one_e_dm_alpha_at_r` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`potential_sr_c_alpha_ao_lda` - * :c:data:`potential_sr_x_alpha_ao_lda` - - -.. c:var:: aos_sr_vx_beta_pbe_w - - - File : :file:`dft_utils_one_e/sr_pot_ao.irp.f` - - .. code:: fortran - - double precision, allocatable :: aos_sr_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_sr_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_sr_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_sr_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - - - aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j) - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_num` - * :c:data:`aos_grad_in_r_array` - * :c:data:`aos_in_r_array` - * :c:data:`correlation_functional` - * :c:data:`exchange_functional` - * :c:data:`final_grid_points` - * :c:data:`mu_erf_dft` - * :c:data:`n_points_final_grid` - * :c:data:`n_states` - * :c:data:`one_e_dm_and_grad_alpha_in_r` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`potential_sr_x_alpha_ao_pbe` - - -.. c:var:: aos_vc_alpha_lda_w - - - File : :file:`dft_utils_one_e/pot_ao.irp.f` - - .. code:: fortran - - double precision, allocatable :: aos_vc_alpha_lda_w (n_points_final_grid,ao_num,N_states) - double precision, allocatable :: aos_vc_beta_lda_w (n_points_final_grid,ao_num,N_states) - double precision, allocatable :: aos_vx_alpha_lda_w (n_points_final_grid,ao_num,N_states) - double precision, allocatable :: aos_vx_beta_lda_w (n_points_final_grid,ao_num,N_states) - - - aos_vxc_alpha_LDA_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j) - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_num` - * :c:data:`aos_in_r_array` - * :c:data:`final_grid_points` - * :c:data:`n_points_final_grid` - * :c:data:`n_states` - * :c:data:`one_e_dm_alpha_at_r` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`potential_x_alpha_ao_lda` - - -.. c:var:: aos_vc_alpha_pbe_w - - - File : :file:`dft_utils_one_e/pot_ao.irp.f` - - .. code:: fortran - - double precision, allocatable :: aos_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - - - aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j) - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_num` - * :c:data:`aos_grad_in_r_array` - * :c:data:`aos_in_r_array` - * :c:data:`correlation_functional` - * :c:data:`exchange_functional` - * :c:data:`final_grid_points` - * :c:data:`n_points_final_grid` - * :c:data:`n_states` - * :c:data:`one_e_dm_and_grad_alpha_in_r` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`potential_x_alpha_ao_pbe` - - -.. c:var:: aos_vc_beta_lda_w - - - File : :file:`dft_utils_one_e/pot_ao.irp.f` - - .. code:: fortran - - double precision, allocatable :: aos_vc_alpha_lda_w (n_points_final_grid,ao_num,N_states) - double precision, allocatable :: aos_vc_beta_lda_w (n_points_final_grid,ao_num,N_states) - double precision, allocatable :: aos_vx_alpha_lda_w (n_points_final_grid,ao_num,N_states) - double precision, allocatable :: aos_vx_beta_lda_w (n_points_final_grid,ao_num,N_states) - - - aos_vxc_alpha_LDA_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j) - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_num` - * :c:data:`aos_in_r_array` - * :c:data:`final_grid_points` - * :c:data:`n_points_final_grid` - * :c:data:`n_states` - * :c:data:`one_e_dm_alpha_at_r` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`potential_x_alpha_ao_lda` - - -.. c:var:: aos_vc_beta_pbe_w - - - File : :file:`dft_utils_one_e/pot_ao.irp.f` - - .. code:: fortran - - double precision, allocatable :: aos_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - - - aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j) - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_num` - * :c:data:`aos_grad_in_r_array` - * :c:data:`aos_in_r_array` - * :c:data:`correlation_functional` - * :c:data:`exchange_functional` - * :c:data:`final_grid_points` - * :c:data:`n_points_final_grid` - * :c:data:`n_states` - * :c:data:`one_e_dm_and_grad_alpha_in_r` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`potential_x_alpha_ao_pbe` - - -.. c:var:: aos_vx_alpha_lda_w - - - File : :file:`dft_utils_one_e/pot_ao.irp.f` - - .. code:: fortran - - double precision, allocatable :: aos_vc_alpha_lda_w (n_points_final_grid,ao_num,N_states) - double precision, allocatable :: aos_vc_beta_lda_w (n_points_final_grid,ao_num,N_states) - double precision, allocatable :: aos_vx_alpha_lda_w (n_points_final_grid,ao_num,N_states) - double precision, allocatable :: aos_vx_beta_lda_w (n_points_final_grid,ao_num,N_states) - - - aos_vxc_alpha_LDA_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j) - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_num` - * :c:data:`aos_in_r_array` - * :c:data:`final_grid_points` - * :c:data:`n_points_final_grid` - * :c:data:`n_states` - * :c:data:`one_e_dm_alpha_at_r` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`potential_x_alpha_ao_lda` - - -.. c:var:: aos_vx_alpha_pbe_w - - - File : :file:`dft_utils_one_e/pot_ao.irp.f` - - .. code:: fortran - - double precision, allocatable :: aos_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - - - aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j) - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_num` - * :c:data:`aos_grad_in_r_array` - * :c:data:`aos_in_r_array` - * :c:data:`correlation_functional` - * :c:data:`exchange_functional` - * :c:data:`final_grid_points` - * :c:data:`n_points_final_grid` - * :c:data:`n_states` - * :c:data:`one_e_dm_and_grad_alpha_in_r` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`potential_x_alpha_ao_pbe` - - -.. c:var:: aos_vx_beta_lda_w - - - File : :file:`dft_utils_one_e/pot_ao.irp.f` - - .. code:: fortran - - double precision, allocatable :: aos_vc_alpha_lda_w (n_points_final_grid,ao_num,N_states) - double precision, allocatable :: aos_vc_beta_lda_w (n_points_final_grid,ao_num,N_states) - double precision, allocatable :: aos_vx_alpha_lda_w (n_points_final_grid,ao_num,N_states) - double precision, allocatable :: aos_vx_beta_lda_w (n_points_final_grid,ao_num,N_states) - - - aos_vxc_alpha_LDA_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j) - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_num` - * :c:data:`aos_in_r_array` - * :c:data:`final_grid_points` - * :c:data:`n_points_final_grid` - * :c:data:`n_states` - * :c:data:`one_e_dm_alpha_at_r` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`potential_x_alpha_ao_lda` - - -.. c:var:: aos_vx_beta_pbe_w - - - File : :file:`dft_utils_one_e/pot_ao.irp.f` - - .. code:: fortran - - double precision, allocatable :: aos_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - - - aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j) - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_num` - * :c:data:`aos_grad_in_r_array` - * :c:data:`aos_in_r_array` - * :c:data:`correlation_functional` - * :c:data:`exchange_functional` - * :c:data:`final_grid_points` - * :c:data:`n_points_final_grid` - * :c:data:`n_states` - * :c:data:`one_e_dm_and_grad_alpha_in_r` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`potential_x_alpha_ao_pbe` - - -.. c:var:: effective_one_e_potential - - - File : :file:`dft_utils_one_e/effective_pot.irp.f` - - .. code:: fortran - - double precision, allocatable :: effective_one_e_potential (mo_num,mo_num,N_states) - double precision, allocatable :: effective_one_e_potential_without_kin (mo_num,mo_num,N_states) - - - Effective_one_e_potential(i,j) = :math:`\rangle i_{MO}| v_{H}^{sr} |j_{MO}\rangle + \rangle i_{MO}| h_{core} |j_{MO}\rangle + \rangle i_{MO}|v_{xc} |j_{MO}\rangle` - - on the |MO| basis - Taking the expectation value does not provide any energy, but - effective_one_e_potential(i,j) is the potential coupling DFT and WFT part to - be used in any WFT calculation. - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_integrals_n_e` - * :c:data:`mo_kinetic_integrals` - * :c:data:`mo_num` - * :c:data:`n_states` - * :c:data:`potential_x_alpha_mo` - * :c:data:`short_range_hartree_operator` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_effective_one_e_potential` - - -.. c:var:: effective_one_e_potential_without_kin - - - File : :file:`dft_utils_one_e/effective_pot.irp.f` - - .. code:: fortran - - double precision, allocatable :: effective_one_e_potential (mo_num,mo_num,N_states) - double precision, allocatable :: effective_one_e_potential_without_kin (mo_num,mo_num,N_states) - - - Effective_one_e_potential(i,j) = :math:`\rangle i_{MO}| v_{H}^{sr} |j_{MO}\rangle + \rangle i_{MO}| h_{core} |j_{MO}\rangle + \rangle i_{MO}|v_{xc} |j_{MO}\rangle` - - on the |MO| basis - Taking the expectation value does not provide any energy, but - effective_one_e_potential(i,j) is the potential coupling DFT and WFT part to - be used in any WFT calculation. - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_integrals_n_e` - * :c:data:`mo_kinetic_integrals` - * :c:data:`mo_num` - * :c:data:`n_states` - * :c:data:`potential_x_alpha_mo` - * :c:data:`short_range_hartree_operator` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_effective_one_e_potential` - - -.. c:var:: energy_c - - - File : :file:`dft_utils_one_e/e_xc_general.irp.f` - - .. code:: fortran - - double precision, allocatable :: energy_x (N_states) - double precision, allocatable :: energy_c (N_states) - - - correlation and exchange energies general providers. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`correlation_functional` - * :c:data:`energy_sr_x_lda` - * :c:data:`energy_sr_x_pbe` - * :c:data:`exchange_functional` - * :c:data:`n_states` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`e_correlation_dft` - * :c:data:`e_exchange_dft` - * :c:data:`shifting_constant` - - -.. c:var:: energy_c_lda - - - File : :file:`dft_utils_one_e/e_xc.irp.f` - - .. code:: fortran - - double precision, allocatable :: energy_x_lda (N_states) - double precision, allocatable :: energy_c_lda (N_states) - - - exchange/correlation energy with the short range LDA functional - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`final_grid_points` - * :c:data:`n_points_final_grid` - * :c:data:`n_states` - * :c:data:`one_e_dm_alpha_at_r` - - - -.. c:var:: energy_c_pbe - - - File : :file:`dft_utils_one_e/e_xc.irp.f` - - .. code:: fortran - - double precision, allocatable :: energy_x_pbe (N_states) - double precision, allocatable :: energy_c_pbe (N_states) - - - exchange/correlation energy with the short range PBE functional - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`correlation_functional` - * :c:data:`exchange_functional` - * :c:data:`final_grid_points` - * :c:data:`n_points_final_grid` - * :c:data:`n_states` - * :c:data:`one_e_dm_and_grad_alpha_in_r` - - - -.. c:var:: energy_sr_c_lda - - - File : :file:`dft_utils_one_e/sr_exc.irp.f` - - .. code:: fortran - - double precision, allocatable :: energy_sr_x_lda (N_states) - double precision, allocatable :: energy_sr_c_lda (N_states) - - - exchange/correlation energy with the short range LDA functional - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`final_grid_points` - * :c:data:`mu_erf_dft` - * :c:data:`n_points_final_grid` - * :c:data:`n_states` - * :c:data:`one_e_dm_alpha_at_r` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`energy_x` - - -.. c:var:: energy_sr_c_pbe - - - File : :file:`dft_utils_one_e/sr_exc.irp.f` - - .. code:: fortran - - double precision, allocatable :: energy_sr_x_pbe (N_states) - double precision, allocatable :: energy_sr_c_pbe (N_states) - - - exchange/correlation energy with the short range PBE functional - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`correlation_functional` - * :c:data:`exchange_functional` - * :c:data:`final_grid_points` - * :c:data:`mu_erf_dft` - * :c:data:`n_points_final_grid` - * :c:data:`n_states` - * :c:data:`one_e_dm_and_grad_alpha_in_r` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`energy_x` - - -.. c:var:: energy_sr_x_lda - - - File : :file:`dft_utils_one_e/sr_exc.irp.f` - - .. code:: fortran - - double precision, allocatable :: energy_sr_x_lda (N_states) - double precision, allocatable :: energy_sr_c_lda (N_states) - - - exchange/correlation energy with the short range LDA functional - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`final_grid_points` - * :c:data:`mu_erf_dft` - * :c:data:`n_points_final_grid` - * :c:data:`n_states` - * :c:data:`one_e_dm_alpha_at_r` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`energy_x` - - -.. c:var:: energy_sr_x_pbe - - - File : :file:`dft_utils_one_e/sr_exc.irp.f` - - .. code:: fortran - - double precision, allocatable :: energy_sr_x_pbe (N_states) - double precision, allocatable :: energy_sr_c_pbe (N_states) - - - exchange/correlation energy with the short range PBE functional - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`correlation_functional` - * :c:data:`exchange_functional` - * :c:data:`final_grid_points` - * :c:data:`mu_erf_dft` - * :c:data:`n_points_final_grid` - * :c:data:`n_states` - * :c:data:`one_e_dm_and_grad_alpha_in_r` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`energy_x` - - -.. c:var:: energy_x - - - File : :file:`dft_utils_one_e/e_xc_general.irp.f` - - .. code:: fortran - - double precision, allocatable :: energy_x (N_states) - double precision, allocatable :: energy_c (N_states) - - - correlation and exchange energies general providers. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`correlation_functional` - * :c:data:`energy_sr_x_lda` - * :c:data:`energy_sr_x_pbe` - * :c:data:`exchange_functional` - * :c:data:`n_states` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`e_correlation_dft` - * :c:data:`e_exchange_dft` - * :c:data:`shifting_constant` - - -.. c:var:: energy_x_lda - - - File : :file:`dft_utils_one_e/e_xc.irp.f` - - .. code:: fortran - - double precision, allocatable :: energy_x_lda (N_states) - double precision, allocatable :: energy_c_lda (N_states) - - - exchange/correlation energy with the short range LDA functional - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`final_grid_points` - * :c:data:`n_points_final_grid` - * :c:data:`n_states` - * :c:data:`one_e_dm_alpha_at_r` - - - -.. c:var:: energy_x_pbe - - - File : :file:`dft_utils_one_e/e_xc.irp.f` - - .. code:: fortran - - double precision, allocatable :: energy_x_pbe (N_states) - double precision, allocatable :: energy_c_pbe (N_states) - - - exchange/correlation energy with the short range PBE functional - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`correlation_functional` - * :c:data:`exchange_functional` - * :c:data:`final_grid_points` - * :c:data:`n_points_final_grid` - * :c:data:`n_states` - * :c:data:`one_e_dm_and_grad_alpha_in_r` - - - -.. c:function:: gga_sr_type_functionals: - - - File : :file:`dft_utils_one_e/utils.irp.f` - - .. code:: fortran - - subroutine GGA_sr_type_functionals(r,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, & - ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b, & - ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b ) - - - routine that helps in building the x/c potentials on the AO basis for a GGA functional with a short-range interaction - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mu_erf_dft` - * :c:data:`exchange_functional` - * :c:data:`correlation_functional` - * :c:data:`n_states` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:data:`aos_sr_vc_alpha_pbe_w` - * :c:data:`energy_sr_x_pbe` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`ec_pbe_sr` - * :c:func:`ex_pbe_sr` - * :c:func:`grad_rho_ab_to_grad_rho_oc` - * :c:func:`rho_ab_to_rho_oc` - * :c:func:`v_grad_rho_oc_to_v_grad_rho_ab` - * :c:func:`v_rho_oc_to_v_rho_ab` - - -.. c:function:: gga_type_functionals: - - - File : :file:`dft_utils_one_e/utils.irp.f` - - .. code:: fortran - - subroutine GGA_type_functionals(r,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_a_b, & - ex,vx_rho_a,vx_rho_b,vx_grad_rho_a_2,vx_grad_rho_b_2,vx_grad_rho_a_b, & - ec,vc_rho_a,vc_rho_b,vc_grad_rho_a_2,vc_grad_rho_b_2,vc_grad_rho_a_b ) - - - routine that helps in building the x/c potentials on the AO basis for a GGA functional - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`n_states` - * :c:data:`exchange_functional` - * :c:data:`correlation_functional` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:data:`aos_vc_alpha_pbe_w` - * :c:data:`energy_x_pbe` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`ec_pbe_sr` - * :c:func:`ex_pbe_sr` - * :c:func:`grad_rho_ab_to_grad_rho_oc` - * :c:func:`rho_ab_to_rho_oc` - * :c:func:`v_grad_rho_oc_to_v_grad_rho_ab` - * :c:func:`v_rho_oc_to_v_rho_ab` - - -.. c:var:: grad_aos_dsr_vc_alpha_pbe_w - - - File : :file:`dft_utils_one_e/sr_pot_ao.irp.f` - - .. code:: fortran - - double precision, allocatable :: aos_sr_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_sr_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_sr_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_sr_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - - - aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j) - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_num` - * :c:data:`aos_grad_in_r_array` - * :c:data:`aos_in_r_array` - * :c:data:`correlation_functional` - * :c:data:`exchange_functional` - * :c:data:`final_grid_points` - * :c:data:`mu_erf_dft` - * :c:data:`n_points_final_grid` - * :c:data:`n_states` - * :c:data:`one_e_dm_and_grad_alpha_in_r` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`potential_sr_x_alpha_ao_pbe` - - -.. c:var:: grad_aos_dsr_vc_beta_pbe_w - - - File : :file:`dft_utils_one_e/sr_pot_ao.irp.f` - - .. code:: fortran - - double precision, allocatable :: aos_sr_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_sr_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_sr_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_sr_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - - - aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j) - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_num` - * :c:data:`aos_grad_in_r_array` - * :c:data:`aos_in_r_array` - * :c:data:`correlation_functional` - * :c:data:`exchange_functional` - * :c:data:`final_grid_points` - * :c:data:`mu_erf_dft` - * :c:data:`n_points_final_grid` - * :c:data:`n_states` - * :c:data:`one_e_dm_and_grad_alpha_in_r` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`potential_sr_x_alpha_ao_pbe` - - -.. c:var:: grad_aos_dsr_vx_alpha_pbe_w - - - File : :file:`dft_utils_one_e/sr_pot_ao.irp.f` - - .. code:: fortran - - double precision, allocatable :: aos_sr_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_sr_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_sr_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_sr_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - - - aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j) - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_num` - * :c:data:`aos_grad_in_r_array` - * :c:data:`aos_in_r_array` - * :c:data:`correlation_functional` - * :c:data:`exchange_functional` - * :c:data:`final_grid_points` - * :c:data:`mu_erf_dft` - * :c:data:`n_points_final_grid` - * :c:data:`n_states` - * :c:data:`one_e_dm_and_grad_alpha_in_r` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`potential_sr_x_alpha_ao_pbe` - - -.. c:var:: grad_aos_dsr_vx_beta_pbe_w - - - File : :file:`dft_utils_one_e/sr_pot_ao.irp.f` - - .. code:: fortran - - double precision, allocatable :: aos_sr_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_sr_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_sr_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_sr_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dsr_vc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dsr_vc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dsr_vx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dsr_vx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - - - aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j) - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_num` - * :c:data:`aos_grad_in_r_array` - * :c:data:`aos_in_r_array` - * :c:data:`correlation_functional` - * :c:data:`exchange_functional` - * :c:data:`final_grid_points` - * :c:data:`mu_erf_dft` - * :c:data:`n_points_final_grid` - * :c:data:`n_states` - * :c:data:`one_e_dm_and_grad_alpha_in_r` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`potential_sr_x_alpha_ao_pbe` - - -.. c:var:: grad_aos_dvc_alpha_pbe_w - - - File : :file:`dft_utils_one_e/pot_ao.irp.f` - - .. code:: fortran - - double precision, allocatable :: aos_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - - - aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j) - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_num` - * :c:data:`aos_grad_in_r_array` - * :c:data:`aos_in_r_array` - * :c:data:`correlation_functional` - * :c:data:`exchange_functional` - * :c:data:`final_grid_points` - * :c:data:`n_points_final_grid` - * :c:data:`n_states` - * :c:data:`one_e_dm_and_grad_alpha_in_r` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`potential_x_alpha_ao_pbe` - - -.. c:var:: grad_aos_dvc_beta_pbe_w - - - File : :file:`dft_utils_one_e/pot_ao.irp.f` - - .. code:: fortran - - double precision, allocatable :: aos_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - - - aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j) - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_num` - * :c:data:`aos_grad_in_r_array` - * :c:data:`aos_in_r_array` - * :c:data:`correlation_functional` - * :c:data:`exchange_functional` - * :c:data:`final_grid_points` - * :c:data:`n_points_final_grid` - * :c:data:`n_states` - * :c:data:`one_e_dm_and_grad_alpha_in_r` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`potential_x_alpha_ao_pbe` - - -.. c:var:: grad_aos_dvx_alpha_pbe_w - - - File : :file:`dft_utils_one_e/pot_ao.irp.f` - - .. code:: fortran - - double precision, allocatable :: aos_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - - - aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j) - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_num` - * :c:data:`aos_grad_in_r_array` - * :c:data:`aos_in_r_array` - * :c:data:`correlation_functional` - * :c:data:`exchange_functional` - * :c:data:`final_grid_points` - * :c:data:`n_points_final_grid` - * :c:data:`n_states` - * :c:data:`one_e_dm_and_grad_alpha_in_r` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`potential_x_alpha_ao_pbe` - - -.. c:var:: grad_aos_dvx_beta_pbe_w - - - File : :file:`dft_utils_one_e/pot_ao.irp.f` - - .. code:: fortran - - double precision, allocatable :: aos_vc_alpha_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_vc_beta_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_vx_alpha_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_vx_beta_pbe_w (ao_num,n_points_final_grid,N_states) - double precision, allocatable :: aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dvc_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dvc_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dvx_alpha_pbe_w (ao_num,n_points_final_grid,3,N_states) - double precision, allocatable :: grad_aos_dvx_beta_pbe_w (ao_num,n_points_final_grid,3,N_states) - - - aos_vxc_alpha_PBE_w(j,i) = ao_i(r_j) * (v^x_alpha(r_j) + v^c_alpha(r_j)) * W(r_j) - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_num` - * :c:data:`aos_grad_in_r_array` - * :c:data:`aos_in_r_array` - * :c:data:`correlation_functional` - * :c:data:`exchange_functional` - * :c:data:`final_grid_points` - * :c:data:`n_points_final_grid` - * :c:data:`n_states` - * :c:data:`one_e_dm_and_grad_alpha_in_r` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`potential_x_alpha_ao_pbe` - - -.. c:var:: mu_erf_dft - - - File : :file:`dft_utils_one_e/mu_erf_dft.irp.f` - - .. code:: fortran - - double precision :: mu_erf_dft - - - range separation parameter used in RS-DFT. It is set to mu_erf in order to be consistent with the two electrons integrals erf - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mu_erf` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`aos_sr_vc_alpha_lda_w` - * :c:data:`aos_sr_vc_alpha_pbe_w` - * :c:data:`energy_sr_x_lda` - * :c:data:`energy_sr_x_pbe` - - -.. c:var:: potential_c_alpha_ao - - - File : :file:`dft_utils_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) - 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 exchange/correlation potentials on the AO basis - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_num` - * :c:data:`correlation_functional` - * :c:data:`exchange_functional` - * :c:data:`n_states` - * :c:data:`potential_sr_c_alpha_ao_lda` - * :c:data:`potential_sr_x_alpha_ao_lda` - * :c:data:`potential_sr_x_alpha_ao_pbe` - * :c:data:`potential_x_alpha_ao_lda` - * :c:data:`potential_x_alpha_ao_pbe` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_potential_alpha_xc` - * :c:data:`potential_x_alpha_mo` - - -.. c:var:: potential_c_alpha_ao_lda - - - File : :file:`dft_utils_one_e/pot_ao.irp.f` - - .. code:: fortran - - double precision, allocatable :: potential_x_alpha_ao_lda (ao_num,ao_num,N_states) - double precision, allocatable :: potential_x_beta_ao_lda (ao_num,ao_num,N_states) - double precision, allocatable :: potential_c_alpha_ao_lda (ao_num,ao_num,N_states) - double precision, allocatable :: potential_c_beta_ao_lda (ao_num,ao_num,N_states) - - - short range exchange/correlation alpha/beta potentials with LDA functional on the AO basis - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_num` - * :c:data:`aos_in_r_array` - * :c:data:`aos_vc_alpha_lda_w` - * :c:data:`n_points_final_grid` - * :c:data:`n_states` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`potential_x_alpha_ao` - - -.. c:var:: potential_c_alpha_ao_pbe - - - File : :file:`dft_utils_one_e/pot_ao.irp.f` - - .. code:: fortran - - double precision, allocatable :: potential_x_alpha_ao_pbe (ao_num,ao_num,N_states) - double precision, allocatable :: potential_x_beta_ao_pbe (ao_num,ao_num,N_states) - double precision, allocatable :: potential_c_alpha_ao_pbe (ao_num,ao_num,N_states) - double precision, allocatable :: potential_c_beta_ao_pbe (ao_num,ao_num,N_states) - - - exchange/correlation alpha/beta potentials with the short range PBE functional on the AO basis - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_num` - * :c:data:`aos_grad_in_r_array` - * :c:data:`aos_in_r_array` - * :c:data:`aos_vc_alpha_pbe_w` - * :c:data:`n_points_final_grid` - * :c:data:`n_states` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`potential_x_alpha_ao` - - -.. c:var:: potential_c_alpha_mo - - - File : :file:`dft_utils_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) - 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 exchange/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_x_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_utils_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) - 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 exchange/correlation potentials on the AO basis - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_num` - * :c:data:`correlation_functional` - * :c:data:`exchange_functional` - * :c:data:`n_states` - * :c:data:`potential_sr_c_alpha_ao_lda` - * :c:data:`potential_sr_x_alpha_ao_lda` - * :c:data:`potential_sr_x_alpha_ao_pbe` - * :c:data:`potential_x_alpha_ao_lda` - * :c:data:`potential_x_alpha_ao_pbe` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_potential_alpha_xc` - * :c:data:`potential_x_alpha_mo` - - -.. c:var:: potential_c_beta_ao_lda - - - File : :file:`dft_utils_one_e/pot_ao.irp.f` - - .. code:: fortran - - double precision, allocatable :: potential_x_alpha_ao_lda (ao_num,ao_num,N_states) - double precision, allocatable :: potential_x_beta_ao_lda (ao_num,ao_num,N_states) - double precision, allocatable :: potential_c_alpha_ao_lda (ao_num,ao_num,N_states) - double precision, allocatable :: potential_c_beta_ao_lda (ao_num,ao_num,N_states) - - - short range exchange/correlation alpha/beta potentials with LDA functional on the AO basis - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_num` - * :c:data:`aos_in_r_array` - * :c:data:`aos_vc_alpha_lda_w` - * :c:data:`n_points_final_grid` - * :c:data:`n_states` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`potential_x_alpha_ao` - - -.. c:var:: potential_c_beta_ao_pbe - - - File : :file:`dft_utils_one_e/pot_ao.irp.f` - - .. code:: fortran - - double precision, allocatable :: potential_x_alpha_ao_pbe (ao_num,ao_num,N_states) - double precision, allocatable :: potential_x_beta_ao_pbe (ao_num,ao_num,N_states) - double precision, allocatable :: potential_c_alpha_ao_pbe (ao_num,ao_num,N_states) - double precision, allocatable :: potential_c_beta_ao_pbe (ao_num,ao_num,N_states) - - - exchange/correlation alpha/beta potentials with the short range PBE functional on the AO basis - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_num` - * :c:data:`aos_grad_in_r_array` - * :c:data:`aos_in_r_array` - * :c:data:`aos_vc_alpha_pbe_w` - * :c:data:`n_points_final_grid` - * :c:data:`n_states` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`potential_x_alpha_ao` - - -.. c:var:: potential_c_beta_mo - - - File : :file:`dft_utils_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) - 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 exchange/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_x_alpha_ao` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`effective_one_e_potential` - * :c:data:`trace_v_xc` - - -.. c:var:: potential_sr_c_alpha_ao_lda - - - File : :file:`dft_utils_one_e/sr_pot_ao.irp.f` - - .. code:: fortran - - double precision, allocatable :: potential_sr_c_alpha_ao_lda (ao_num,ao_num,N_states) - double precision, allocatable :: potential_sr_c_beta_ao_lda (ao_num,ao_num,N_states) - - - short range correlation alpha/beta potentials with LDA functional on the |AO| basis - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_num` - * :c:data:`aos_in_r_array` - * :c:data:`aos_sr_vc_alpha_lda_w` - * :c:data:`n_points_final_grid` - * :c:data:`n_states` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`potential_x_alpha_ao` - - -.. c:var:: potential_sr_c_alpha_ao_pbe - - - File : :file:`dft_utils_one_e/sr_pot_ao.irp.f` - - .. code:: fortran - - double precision, allocatable :: potential_sr_x_alpha_ao_pbe (ao_num,ao_num,N_states) - double precision, allocatable :: potential_sr_x_beta_ao_pbe (ao_num,ao_num,N_states) - double precision, allocatable :: potential_sr_c_alpha_ao_pbe (ao_num,ao_num,N_states) - double precision, allocatable :: potential_sr_c_beta_ao_pbe (ao_num,ao_num,N_states) - - - exchange/correlation alpha/beta potentials with the short range PBE functional on the AO basis - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_num` - * :c:data:`aos_grad_in_r_array` - * :c:data:`aos_in_r_array` - * :c:data:`aos_sr_vc_alpha_pbe_w` - * :c:data:`n_points_final_grid` - * :c:data:`n_states` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`potential_x_alpha_ao` - - -.. c:var:: potential_sr_c_beta_ao_lda - - - File : :file:`dft_utils_one_e/sr_pot_ao.irp.f` - - .. code:: fortran - - double precision, allocatable :: potential_sr_c_alpha_ao_lda (ao_num,ao_num,N_states) - double precision, allocatable :: potential_sr_c_beta_ao_lda (ao_num,ao_num,N_states) - - - short range correlation alpha/beta potentials with LDA functional on the |AO| basis - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_num` - * :c:data:`aos_in_r_array` - * :c:data:`aos_sr_vc_alpha_lda_w` - * :c:data:`n_points_final_grid` - * :c:data:`n_states` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`potential_x_alpha_ao` - - -.. c:var:: potential_sr_c_beta_ao_pbe - - - File : :file:`dft_utils_one_e/sr_pot_ao.irp.f` - - .. code:: fortran - - double precision, allocatable :: potential_sr_x_alpha_ao_pbe (ao_num,ao_num,N_states) - double precision, allocatable :: potential_sr_x_beta_ao_pbe (ao_num,ao_num,N_states) - double precision, allocatable :: potential_sr_c_alpha_ao_pbe (ao_num,ao_num,N_states) - double precision, allocatable :: potential_sr_c_beta_ao_pbe (ao_num,ao_num,N_states) - - - exchange/correlation alpha/beta potentials with the short range PBE functional on the AO basis - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_num` - * :c:data:`aos_grad_in_r_array` - * :c:data:`aos_in_r_array` - * :c:data:`aos_sr_vc_alpha_pbe_w` - * :c:data:`n_points_final_grid` - * :c:data:`n_states` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`potential_x_alpha_ao` - - -.. c:var:: potential_sr_x_alpha_ao_lda - - - File : :file:`dft_utils_one_e/sr_pot_ao.irp.f` - - .. code:: fortran - - double precision, allocatable :: potential_sr_x_alpha_ao_lda (ao_num,ao_num,N_states) - double precision, allocatable :: potential_sr_x_beta_ao_lda (ao_num,ao_num,N_states) - - - short range exchange alpha/beta potentials with LDA functional on the |AO| basis - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_num` - * :c:data:`aos_in_r_array` - * :c:data:`aos_sr_vc_alpha_lda_w` - * :c:data:`n_points_final_grid` - * :c:data:`n_states` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`potential_x_alpha_ao` - - -.. c:var:: potential_sr_x_alpha_ao_pbe - - - File : :file:`dft_utils_one_e/sr_pot_ao.irp.f` - - .. code:: fortran - - double precision, allocatable :: potential_sr_x_alpha_ao_pbe (ao_num,ao_num,N_states) - double precision, allocatable :: potential_sr_x_beta_ao_pbe (ao_num,ao_num,N_states) - double precision, allocatable :: potential_sr_c_alpha_ao_pbe (ao_num,ao_num,N_states) - double precision, allocatable :: potential_sr_c_beta_ao_pbe (ao_num,ao_num,N_states) - - - exchange/correlation alpha/beta potentials with the short range PBE functional on the AO basis - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_num` - * :c:data:`aos_grad_in_r_array` - * :c:data:`aos_in_r_array` - * :c:data:`aos_sr_vc_alpha_pbe_w` - * :c:data:`n_points_final_grid` - * :c:data:`n_states` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`potential_x_alpha_ao` - - -.. c:var:: potential_sr_x_beta_ao_lda - - - File : :file:`dft_utils_one_e/sr_pot_ao.irp.f` - - .. code:: fortran - - double precision, allocatable :: potential_sr_x_alpha_ao_lda (ao_num,ao_num,N_states) - double precision, allocatable :: potential_sr_x_beta_ao_lda (ao_num,ao_num,N_states) - - - short range exchange alpha/beta potentials with LDA functional on the |AO| basis - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_num` - * :c:data:`aos_in_r_array` - * :c:data:`aos_sr_vc_alpha_lda_w` - * :c:data:`n_points_final_grid` - * :c:data:`n_states` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`potential_x_alpha_ao` - - -.. c:var:: potential_sr_x_beta_ao_pbe - - - File : :file:`dft_utils_one_e/sr_pot_ao.irp.f` - - .. code:: fortran - - double precision, allocatable :: potential_sr_x_alpha_ao_pbe (ao_num,ao_num,N_states) - double precision, allocatable :: potential_sr_x_beta_ao_pbe (ao_num,ao_num,N_states) - double precision, allocatable :: potential_sr_c_alpha_ao_pbe (ao_num,ao_num,N_states) - double precision, allocatable :: potential_sr_c_beta_ao_pbe (ao_num,ao_num,N_states) - - - exchange/correlation alpha/beta potentials with the short range PBE functional on the AO basis - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_num` - * :c:data:`aos_grad_in_r_array` - * :c:data:`aos_in_r_array` - * :c:data:`aos_sr_vc_alpha_pbe_w` - * :c:data:`n_points_final_grid` - * :c:data:`n_states` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`potential_x_alpha_ao` - - -.. c:var:: potential_x_alpha_ao - - - File : :file:`dft_utils_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) - 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 exchange/correlation potentials on the AO basis - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_num` - * :c:data:`correlation_functional` - * :c:data:`exchange_functional` - * :c:data:`n_states` - * :c:data:`potential_sr_c_alpha_ao_lda` - * :c:data:`potential_sr_x_alpha_ao_lda` - * :c:data:`potential_sr_x_alpha_ao_pbe` - * :c:data:`potential_x_alpha_ao_lda` - * :c:data:`potential_x_alpha_ao_pbe` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_potential_alpha_xc` - * :c:data:`potential_x_alpha_mo` - - -.. c:var:: potential_x_alpha_ao_lda - - - File : :file:`dft_utils_one_e/pot_ao.irp.f` - - .. code:: fortran - - double precision, allocatable :: potential_x_alpha_ao_lda (ao_num,ao_num,N_states) - double precision, allocatable :: potential_x_beta_ao_lda (ao_num,ao_num,N_states) - double precision, allocatable :: potential_c_alpha_ao_lda (ao_num,ao_num,N_states) - double precision, allocatable :: potential_c_beta_ao_lda (ao_num,ao_num,N_states) - - - short range exchange/correlation alpha/beta potentials with LDA functional on the AO basis - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_num` - * :c:data:`aos_in_r_array` - * :c:data:`aos_vc_alpha_lda_w` - * :c:data:`n_points_final_grid` - * :c:data:`n_states` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`potential_x_alpha_ao` - - -.. c:var:: potential_x_alpha_ao_pbe - - - File : :file:`dft_utils_one_e/pot_ao.irp.f` - - .. code:: fortran - - double precision, allocatable :: potential_x_alpha_ao_pbe (ao_num,ao_num,N_states) - double precision, allocatable :: potential_x_beta_ao_pbe (ao_num,ao_num,N_states) - double precision, allocatable :: potential_c_alpha_ao_pbe (ao_num,ao_num,N_states) - double precision, allocatable :: potential_c_beta_ao_pbe (ao_num,ao_num,N_states) - - - exchange/correlation alpha/beta potentials with the short range PBE functional on the AO basis - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_num` - * :c:data:`aos_grad_in_r_array` - * :c:data:`aos_in_r_array` - * :c:data:`aos_vc_alpha_pbe_w` - * :c:data:`n_points_final_grid` - * :c:data:`n_states` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`potential_x_alpha_ao` - - -.. c:var:: potential_x_alpha_mo - - - File : :file:`dft_utils_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) - 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 exchange/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_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_utils_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) - 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 exchange/correlation potentials on the AO basis - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_num` - * :c:data:`correlation_functional` - * :c:data:`exchange_functional` - * :c:data:`n_states` - * :c:data:`potential_sr_c_alpha_ao_lda` - * :c:data:`potential_sr_x_alpha_ao_lda` - * :c:data:`potential_sr_x_alpha_ao_pbe` - * :c:data:`potential_x_alpha_ao_lda` - * :c:data:`potential_x_alpha_ao_pbe` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_potential_alpha_xc` - * :c:data:`potential_x_alpha_mo` - - -.. c:var:: potential_x_beta_ao_lda - - - File : :file:`dft_utils_one_e/pot_ao.irp.f` - - .. code:: fortran - - double precision, allocatable :: potential_x_alpha_ao_lda (ao_num,ao_num,N_states) - double precision, allocatable :: potential_x_beta_ao_lda (ao_num,ao_num,N_states) - double precision, allocatable :: potential_c_alpha_ao_lda (ao_num,ao_num,N_states) - double precision, allocatable :: potential_c_beta_ao_lda (ao_num,ao_num,N_states) - - - short range exchange/correlation alpha/beta potentials with LDA functional on the AO basis - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_num` - * :c:data:`aos_in_r_array` - * :c:data:`aos_vc_alpha_lda_w` - * :c:data:`n_points_final_grid` - * :c:data:`n_states` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`potential_x_alpha_ao` - - -.. c:var:: potential_x_beta_ao_pbe - - - File : :file:`dft_utils_one_e/pot_ao.irp.f` - - .. code:: fortran - - double precision, allocatable :: potential_x_alpha_ao_pbe (ao_num,ao_num,N_states) - double precision, allocatable :: potential_x_beta_ao_pbe (ao_num,ao_num,N_states) - double precision, allocatable :: potential_c_alpha_ao_pbe (ao_num,ao_num,N_states) - double precision, allocatable :: potential_c_beta_ao_pbe (ao_num,ao_num,N_states) - - - exchange/correlation alpha/beta potentials with the short range PBE functional on the AO basis - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_num` - * :c:data:`aos_grad_in_r_array` - * :c:data:`aos_in_r_array` - * :c:data:`aos_vc_alpha_pbe_w` - * :c:data:`n_points_final_grid` - * :c:data:`n_states` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`potential_x_alpha_ao` - - -.. c:var:: potential_x_beta_mo - - - File : :file:`dft_utils_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) - 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 exchange/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_x_alpha_ao` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`effective_one_e_potential` - * :c:data:`trace_v_xc` - - -.. c:var:: psi_dft_energy_h_core - - - File : :file:`dft_utils_one_e/one_e_energy_dft.irp.f` - - .. code:: fortran - - double precision, allocatable :: psi_dft_energy_kinetic (N_states) - double precision, allocatable :: psi_dft_energy_nuclear_elec (N_states) - double precision, allocatable :: psi_dft_energy_h_core (N_states) - - - kinetic, electron-nuclear and total h_core energy computed with the density matrix one_e_dm_mo_beta_for_dft+one_e_dm_mo_alpha_for_dft - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`elec_alpha_num` - * :c:data:`elec_beta_num` - * :c:data:`mo_integrals_n_e` - * :c:data:`mo_kinetic_integrals` - * :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:var:: psi_dft_energy_kinetic - - - File : :file:`dft_utils_one_e/one_e_energy_dft.irp.f` - - .. code:: fortran - - double precision, allocatable :: psi_dft_energy_kinetic (N_states) - double precision, allocatable :: psi_dft_energy_nuclear_elec (N_states) - double precision, allocatable :: psi_dft_energy_h_core (N_states) - - - kinetic, electron-nuclear and total h_core energy computed with the density matrix one_e_dm_mo_beta_for_dft+one_e_dm_mo_alpha_for_dft - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`elec_alpha_num` - * :c:data:`elec_beta_num` - * :c:data:`mo_integrals_n_e` - * :c:data:`mo_kinetic_integrals` - * :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:var:: psi_dft_energy_nuclear_elec - - - File : :file:`dft_utils_one_e/one_e_energy_dft.irp.f` - - .. code:: fortran - - double precision, allocatable :: psi_dft_energy_kinetic (N_states) - double precision, allocatable :: psi_dft_energy_nuclear_elec (N_states) - double precision, allocatable :: psi_dft_energy_h_core (N_states) - - - kinetic, electron-nuclear and total h_core energy computed with the density matrix one_e_dm_mo_beta_for_dft+one_e_dm_mo_alpha_for_dft - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`elec_alpha_num` - * :c:data:`elec_beta_num` - * :c:data:`mo_integrals_n_e` - * :c:data:`mo_kinetic_integrals` - * :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:var:: shifting_constant - - - File : :file:`dft_utils_one_e/shifted_potential.irp.f` - - .. code:: fortran - - double precision, allocatable :: shifting_constant (N_states) - - - shifting_constant = (E_{Hxc} - <\Psi | V_{Hxc} | \Psi>) / N_elec - constant to add to the potential in order to obtain the variational energy as - the eigenvalue of the effective long-range Hamiltonian - (see original paper of Levy PRL 113, 113002 (2014), equation (17) ) - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`elec_num` - * :c:data:`energy_x` - * :c:data:`n_states` - * :c:data:`short_range_hartree_operator` - * :c:data:`trace_v_xc` - - - -.. c:var:: short_range_hartree - - - File : :file:`dft_utils_one_e/sr_coulomb.irp.f` - - .. code:: fortran - - double precision, allocatable :: short_range_hartree_operator (mo_num,mo_num,N_states) - double precision, allocatable :: short_range_hartree (N_states) - - - short_range_Hartree_operator(i,j) = :math:`\int dr i(r)j(r) \int r' \rho(r') W_{ee}^{sr}` - - short_range_Hartree = :math:`1/2 \sum_{i,j} \rho_{ij} \mathtt{short_range_Hartree_operator}(i,j)` - - = :math:`1/2 \int dr \int r' \rho(r) \rho(r') W_{ee}^{sr}` - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_integrals_erf_map` - * :c:data:`mo_integrals_map` - * :c:data:`mo_num` - * :c:data:`mo_two_e_integrals_erf_in_map` - * :c:data:`mo_two_e_integrals_in_map` - * :c:data:`n_states` - * :c:data:`one_e_dm_average_mo_for_dft` - * :c:data:`one_e_dm_mo_for_dft` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`effective_one_e_potential` - * :c:data:`shifting_constant` - * :c:data:`trace_v_xc` - - -.. c:var:: short_range_hartree_operator - - - File : :file:`dft_utils_one_e/sr_coulomb.irp.f` - - .. code:: fortran - - double precision, allocatable :: short_range_hartree_operator (mo_num,mo_num,N_states) - double precision, allocatable :: short_range_hartree (N_states) - - - short_range_Hartree_operator(i,j) = :math:`\int dr i(r)j(r) \int r' \rho(r') W_{ee}^{sr}` - - short_range_Hartree = :math:`1/2 \sum_{i,j} \rho_{ij} \mathtt{short_range_Hartree_operator}(i,j)` - - = :math:`1/2 \int dr \int r' \rho(r) \rho(r') W_{ee}^{sr}` - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_integrals_erf_map` - * :c:data:`mo_integrals_map` - * :c:data:`mo_num` - * :c:data:`mo_two_e_integrals_erf_in_map` - * :c:data:`mo_two_e_integrals_in_map` - * :c:data:`n_states` - * :c:data:`one_e_dm_average_mo_for_dft` - * :c:data:`one_e_dm_mo_for_dft` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`effective_one_e_potential` - * :c:data:`shifting_constant` - * :c:data:`trace_v_xc` - - -.. c:var:: trace_v_h - - - File : :file:`dft_utils_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_x_alpha_mo` - * :c:data:`short_range_hartree_operator` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`shifting_constant` - - -.. c:var:: trace_v_hxc - - - File : :file:`dft_utils_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_x_alpha_mo` - * :c:data:`short_range_hartree_operator` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`shifting_constant` - - -.. c:var:: trace_v_xc - - - File : :file:`dft_utils_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_x_alpha_mo` - * :c:data:`short_range_hartree_operator` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`shifting_constant` - - - -Subroutines / functions ------------------------ - -.. c:function:: berf: - - - File : :file:`dft_utils_one_e/exc_sr_lda.irp.f` - - .. code:: fortran - - function berf(a) - - - - -.. c:function:: dberfda: - - - File : :file:`dft_utils_one_e/exc_sr_lda.irp.f` - - .. code:: fortran - - function dberfda(a) - - - - -.. c:function:: dpol: - - - File : :file:`dft_utils_one_e/exc_sr_lda.irp.f` - - .. code:: fortran - - double precision function dpol(rs) - - - - -.. c:function:: dpold: - - - File : :file:`dft_utils_one_e/exc_sr_lda.irp.f` - - .. code:: fortran - - double precision function dpold(rs) - - - - -.. c:function:: dpoldd: - - - File : :file:`dft_utils_one_e/exc_sr_lda.irp.f` - - .. code:: fortran - - double precision function dpoldd(rs) - - - - -.. c:function:: ec_lda: - - - File : :file:`dft_utils_one_e/exc_sr_lda.irp.f` - - .. code:: fortran - - subroutine ec_lda(rho_a,rho_b,ec,vc_a,vc_b) - - - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`ec_pbe_only` - * :c:func:`ec_pbe_sr` - * :c:data:`energy_x_lda` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`ecpw` - - -.. c:function:: ec_lda_sr: - - - File : :file:`dft_utils_one_e/exc_sr_lda.irp.f` - - .. code:: fortran - - subroutine ec_lda_sr(mu,rho_a,rho_b,ec,vc_a,vc_b) - - - - Called by: - - .. hlist:: - :columns: 3 - - * :c:data:`aos_sr_vc_alpha_lda_w` - * :c:data:`aos_vc_alpha_lda_w` - * :c:func:`ec_pbe_only` - * :c:func:`ec_pbe_sr` - * :c:data:`energy_sr_x_lda` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`ecorrlr` - * :c:func:`ecpw` - * :c:func:`vcorrlr` - - -.. c:function:: ec_only_lda_sr: - - - File : :file:`dft_utils_one_e/exc_sr_lda.irp.f` - - .. code:: fortran - - subroutine ec_only_lda_sr(mu,rho_a,rho_b,ec) - - - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`ecorrlr` - * :c:func:`ecpw` - - -.. c:function:: ec_pbe_only: - - - File : :file:`dft_utils_one_e/exc_sr_pbe.irp.f` - - .. code:: fortran - - subroutine ec_pbe_only(mu,rhoc,rhoo,sigmacc,sigmaco,sigmaoo,ec) - - - Short-range PBE correlation energy functional for erf interaction - - input : ========== - - mu = range separated parameter - - rhoc, rhoo = total density and spin density - - sigmacc = square of the gradient of the total density - - sigmaco = square of the gradient of the spin density - - sigmaoo = scalar product between the gradient of the total density and the one of the spin density - - output: ========== - - ec = correlation energy - - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`ec_lda` - * :c:func:`ec_lda_sr` - - -.. c:function:: ec_pbe_sr: - - - File : :file:`dft_utils_one_e/exc_sr_pbe.irp.f` - - .. code:: fortran - - subroutine ec_pbe_sr(mu,rhoc,rhoo,sigmacc,sigmaco,sigmaoo,ec,vrhoc,vrhoo,vsigmacc,vsigmaco,vsigmaoo) - - - Short-range PBE correlation energy functional for erf interaction - - input : ========== - - mu = range separated parameter - - rhoc, rhoo = total density and spin density - - sigmacc = square of the gradient of the total density - - sigmaco = square of the gradient of the spin density - - sigmaoo = scalar product between the gradient of the total density and the one of the spin density - - output: ========== - - ec = correlation energy - - all variables v** are energy derivatives with respect to components of the density - - vrhoc = derivative with respect to the total density - - vrhoo = derivative with respect to spin density - - vsigmacc = derivative with respect to the square of the gradient of the total density - - vsigmaco = derivative with respect to scalar product between the gradients of total and spin densities - - vsigmaoo = derivative with respect to the square of the gradient of the psin density - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`gga_sr_type_functionals` - * :c:func:`gga_type_functionals` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`ec_lda` - * :c:func:`ec_lda_sr` - - -.. c:function:: ecorrlr: - - - File : :file:`dft_utils_one_e/exc_sr_lda.irp.f` - - .. code:: fortran - - subroutine ecorrlr(rs,z,mu,eclr) - - - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`ec_lda_sr` - * :c:func:`ec_only_lda_sr` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`ecpw` - - -.. c:function:: ecpw: - - - File : :file:`dft_utils_one_e/exc_sr_lda.irp.f` - - .. code:: fortran - - subroutine ecPW(x,y,ec,ecd,ecz,ecdd,eczd) - - - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`ec_lda` - * :c:func:`ec_lda_sr` - * :c:func:`ec_only_lda_sr` - * :c:func:`ecorrlr` - * :c:func:`vcorrlr` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`gpw` - - -.. c:function:: ex_lda: - - - File : :file:`dft_utils_one_e/exc_sr_lda.irp.f` - - .. code:: fortran - - subroutine ex_lda(rho_a,rho_b,ex,vx_a,vx_b) - - - - Called by: - - .. hlist:: - :columns: 3 - - * :c:data:`energy_x_lda` - - -.. c:function:: ex_lda_sr: - - - File : :file:`dft_utils_one_e/exc_sr_lda.irp.f` - - .. code:: fortran - - subroutine ex_lda_sr(mu,rho_a,rho_b,ex,vx_a,vx_b) - - - - Called by: - - .. hlist:: - :columns: 3 - - * :c:data:`aos_sr_vc_alpha_lda_w` - * :c:data:`aos_vc_alpha_lda_w` - * :c:data:`energy_sr_x_lda` - * :c:func:`ex_pbe_sr` - * :c:func:`ex_pbe_sr_only` - - -.. c:function:: ex_pbe_sr: - - - File : :file:`dft_utils_one_e/exc_sr_pbe.irp.f` - - .. code:: fortran - - subroutine ex_pbe_sr(mu,rho_a,rho_b,grd_rho_a_2,grd_rho_b_2,grd_rho_a_b,ex,vx_rho_a,vx_rho_b,vx_grd_rho_a_2,vx_grd_rho_b_2,vx_grd_rho_a_b) - - - mu = range separation parameter - rho_a = density alpha - rho_b = density beta - grd_rho_a_2 = (gradient rho_a)^2 - grd_rho_b_2 = (gradient rho_b)^2 - grd_rho_a_b = (gradient rho_a).(gradient rho_b) - ex = exchange energy density at the density and corresponding gradients of the density - vx_rho_a = d ex / d rho_a - vx_rho_b = d ex / d rho_b - vx_grd_rho_a_2 = d ex / d grd_rho_a_2 - vx_grd_rho_b_2 = d ex / d grd_rho_b_2 - vx_grd_rho_a_b = d ex / d grd_rho_a_b - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`gga_sr_type_functionals` - * :c:func:`gga_type_functionals` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`ex_lda_sr` - - -.. c:function:: ex_pbe_sr_only: - - - File : :file:`dft_utils_one_e/exc_sr_pbe.irp.f` - - .. code:: fortran - - subroutine ex_pbe_sr_only(mu,rho_a,rho_b,grd_rho_a_2,grd_rho_b_2,grd_rho_a_b,ex) - - - rho_a = density alpha - rho_b = density beta - grd_rho_a_2 = (gradient rho_a)^2 - grd_rho_b_2 = (gradient rho_b)^2 - grd_rho_a_b = (gradient rho_a).(gradient rho_b) - ex = exchange energy density at point r - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`ex_lda_sr` - - -.. c:function:: g0d: - - - File : :file:`dft_utils_one_e/exc_sr_lda.irp.f` - - .. code:: fortran - - double precision function g0d(rs) - - - - -.. c:function:: g0dd: - - - File : :file:`dft_utils_one_e/exc_sr_lda.irp.f` - - .. code:: fortran - - double precision function g0dd(rs) - - - - -.. c:function:: g0f: - - - File : :file:`dft_utils_one_e/exc_sr_lda.irp.f` - - .. code:: fortran - - double precision function g0f(x) - - - - -.. c:function:: gpw: - - - File : :file:`dft_utils_one_e/exc_sr_lda.irp.f` - - .. code:: fortran - - subroutine GPW(x,Ac,alfa1,beta1,beta2,beta3,beta4,G,Gd,Gdd) - - - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`ecpw` - - -.. c:function:: grad_rho_ab_to_grad_rho_oc: - - - File : :file:`dft_utils_one_e/rho_ab_to_rho_tot.irp.f` - - .. code:: fortran - - subroutine grad_rho_ab_to_grad_rho_oc(grad_rho_a_2,grad_rho_b_2,grad_rho_a_b,grad_rho_o_2,grad_rho_c_2,grad_rho_o_c) - - - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`gga_sr_type_functionals` - * :c:func:`gga_type_functionals` - - -.. c:function:: qrpa: - - - File : :file:`dft_utils_one_e/exc_sr_lda.irp.f` - - .. code:: fortran - - double precision function Qrpa(x) - - - - -.. c:function:: qrpad: - - - File : :file:`dft_utils_one_e/exc_sr_lda.irp.f` - - .. code:: fortran - - double precision function Qrpad(x) - - - - -.. c:function:: qrpadd: - - - File : :file:`dft_utils_one_e/exc_sr_lda.irp.f` - - .. code:: fortran - - double precision function Qrpadd(x) - - - - -.. c:function:: rho_ab_to_rho_oc: - - - File : :file:`dft_utils_one_e/rho_ab_to_rho_tot.irp.f` - - .. code:: fortran - - subroutine rho_ab_to_rho_oc(rho_a,rho_b,rho_o,rho_c) - - - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`gga_sr_type_functionals` - * :c:func:`gga_type_functionals` - - -.. c:function:: rho_oc_to_rho_ab: - - - File : :file:`dft_utils_one_e/rho_ab_to_rho_tot.irp.f` - - .. code:: fortran - - subroutine rho_oc_to_rho_ab(rho_o,rho_c,rho_a,rho_b) - - - - -.. c:function:: v_grad_rho_oc_to_v_grad_rho_ab: - - - File : :file:`dft_utils_one_e/rho_ab_to_rho_tot.irp.f` - - .. code:: fortran - - subroutine v_grad_rho_oc_to_v_grad_rho_ab(v_grad_rho_o_2,v_grad_rho_c_2,v_grad_rho_o_c,v_grad_rho_a_2,v_grad_rho_b_2,v_grad_rho_a_b) - - - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`gga_sr_type_functionals` - * :c:func:`gga_type_functionals` - - -.. c:function:: v_rho_ab_to_v_rho_oc: - - - File : :file:`dft_utils_one_e/rho_ab_to_rho_tot.irp.f` - - .. code:: fortran - - subroutine v_rho_ab_to_v_rho_oc(v_rho_a,v_rho_b,v_rho_o,v_rho_c) - - - - -.. c:function:: v_rho_oc_to_v_rho_ab: - - - File : :file:`dft_utils_one_e/rho_ab_to_rho_tot.irp.f` - - .. code:: fortran - - subroutine v_rho_oc_to_v_rho_ab(v_rho_o,v_rho_c,v_rho_a,v_rho_b) - - - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`gga_sr_type_functionals` - * :c:func:`gga_type_functionals` - - -.. c:function:: vcorrlr: - - - File : :file:`dft_utils_one_e/exc_sr_lda.irp.f` - - .. code:: fortran - - subroutine vcorrlr(rs,z,mu,vclrup,vclrdown,vclrupd,vclrdownd) - - - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`ec_lda_sr` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`ecpw` - diff --git a/docs/source/modules/dressing.rst b/docs/source/modules/dressing.rst deleted file mode 100644 index 17695be4..00000000 --- a/docs/source/modules/dressing.rst +++ /dev/null @@ -1,36 +0,0 @@ -.. _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 diff --git a/docs/source/modules/electrons.rst b/docs/source/modules/electrons.rst deleted file mode 100644 index 17fc993f..00000000 --- a/docs/source/modules/electrons.rst +++ /dev/null @@ -1,114 +0,0 @@ -.. _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:data:`pt2_f` - - -.. 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` - * :c:data:`pt2_f` - diff --git a/docs/source/modules/ezfio_files.rst b/docs/source/modules/ezfio_files.rst deleted file mode 100644 index 18cae0b6..00000000 --- a/docs/source/modules/ezfio_files.rst +++ /dev/null @@ -1,760 +0,0 @@ -.. _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:`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: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:`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: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:`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: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_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:`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` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`cpu_time` - * :c:func:`print_memory_usage` - * :c:func:`wall_time` - diff --git a/docs/source/modules/fci.rst b/docs/source/modules/fci.rst deleted file mode 100644 index 2631511b..00000000 --- a/docs/source/modules/fci.rst +++ /dev/null @@ -1,151 +0,0 @@ -.. _module_fci: - -.. program:: fci - -.. default-role:: option - -=== -fci -=== - - -|CIPSI| algorithm in the full configuration interaction space. - - -The user point of view ----------------------- - -* :c:func:`fci` performs |CIPSI| calculations using a stochastic scheme for both the selection and the |PT2| contribution, -* :c:func:`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 :command:`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 |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| folder. - -.. note:: - For a multi-state calculation, it is recommended to start with :c:func:`cis` or :c:func:`cisd` - wave functions as a guess. - -* :option:`determinants s2_eig` : if True, systematically add all the determinants needed to have a pure value of :math:`S^2`. Also, if True, it tracks only the states having the good :option:`determinants expected_s2`. - -.. note:: - For a multi-state calculation, it is recommended to start with :c:func:`cis` or :c:func:`cisd` - wave functions as a guess. - -* :option:`determinants expected_s2` : expected value of :math:`S^2` for the desired spin multiplicity. - - - -The programmer point of view ----------------------------- - -This module have been created with the :ref:`cipsi` module. - -.. seealso:: - - The documentation of the :ref:`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` - diff --git a/docs/source/modules/generators_cas.rst b/docs/source/modules/generators_cas.rst deleted file mode 100644 index e4452aca..00000000 --- a/docs/source/modules/generators_cas.rst +++ /dev/null @@ -1,19 +0,0 @@ -.. _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). - - - diff --git a/docs/source/modules/generators_full.rst b/docs/source/modules/generators_full.rst deleted file mode 100644 index 3af33dde..00000000 --- a/docs/source/modules/generators_full.rst +++ /dev/null @@ -1,295 +0,0 @@ -.. _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:`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_f` - * :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_f` - * :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_f` - * :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` - diff --git a/docs/source/modules/hartree_fock.rst b/docs/source/modules/hartree_fock.rst deleted file mode 100644 index 9f818166..00000000 --- a/docs/source/modules/hartree_fock.rst +++ /dev/null @@ -1,406 +0,0 @@ -.. _module_hartree_fock: - -.. program:: hartree_fock - -.. default-role:: option - -============ -hartree_fock -============ - - -The :ref:`scf` program performs *Restricted* Hartree-Fock -calculations (the spatial part of the |MOs| is common for alpha and beta -spinorbitals). - -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:`hartree_fock fock_matrix_hf.irp.f`. - - - - - - -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 Fock matrix 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 Fock matrix 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` - diff --git a/docs/source/modules/iterations.rst b/docs/source/modules/iterations.rst deleted file mode 100644 index d8358b27..00000000 --- a/docs/source/modules/iterations.rst +++ /dev/null @@ -1,204 +0,0 @@ -.. _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` - diff --git a/docs/source/modules/kohn_sham.rst b/docs/source/modules/kohn_sham.rst deleted file mode 100644 index 955a25b7..00000000 --- a/docs/source/modules/kohn_sham.rst +++ /dev/null @@ -1,101 +0,0 @@ -.. _module_kohn_sham: - -.. program:: kohn_sham - -.. default-role:: option - -========= -kohn_sham -========= - - -The Kohn-Sham module performs *Restricted* Kohn-Sham calculations (the -spatial part of the |MOs| is common for alpha and beta spinorbitals). - -The Kohn-Sham in an SCF and therefore is based on the ``scf_utils`` structure. -It performs 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 - -The definition of the Fock matrix is in :file:`kohn_sham fock_matrix_ks.irp.f` -For the keywords related to the |SCF| procedure, see the ``scf_utils`` directory where you will find all options. -The main 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 - - - - - - -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 ------------------------ diff --git a/docs/source/modules/kohn_sham_rs.rst b/docs/source/modules/kohn_sham_rs.rst deleted file mode 100644 index 02322304..00000000 --- a/docs/source/modules/kohn_sham_rs.rst +++ /dev/null @@ -1,468 +0,0 @@ -.. _module_kohn_sham_rs: - -.. program:: kohn_sham_rs - -.. default-role:: option - -============ -kohn_sham_rs -============ - - -The Range-separated Kohn-Sham module performs *Restricted* Kohn-Sham calculations (the -spatial part of the |MOs| is common for alpha and beta spinorbitals) where the coulomb interaction is partially treated using exact exchange. -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 ``scf_utils`` structure. -It performs 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 - -The definition of the Fock matrix is in :file:`kohn_sham_rs fock_matrix_rs_ks.irp.f` -For the keywords related to the |SCF| procedure, see the ``scf_utils`` directory where you will find all options. -The main 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:: 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_x_alpha_ao` - - 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_x_alpha_ao` - - 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_x` - - 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` - diff --git a/docs/source/modules/mo_basis.rst b/docs/source/modules/mo_basis.rst deleted file mode 100644 index 2038ca3a..00000000 --- a/docs/source/modules/mo_basis.rst +++ /dev/null @@ -1,815 +0,0 @@ -.. _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` - diff --git a/docs/source/modules/mo_guess.rst b/docs/source/modules/mo_guess.rst deleted file mode 100644 index 25c9acde..00000000 --- a/docs/source/modules/mo_guess.rst +++ /dev/null @@ -1,160 +0,0 @@ -.. _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` - diff --git a/docs/source/modules/mo_one_e_ints.rst b/docs/source/modules/mo_one_e_ints.rst deleted file mode 100644 index c882bb6f..00000000 --- a/docs/source/modules/mo_one_e_ints.rst +++ /dev/null @@ -1,571 +0,0 @@ -.. _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 mono electronic hamiltonian on the MOs basis : - sum of the kinetic and nuclear electronic potential (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` - diff --git a/docs/source/modules/mo_two_e_erf_ints.rst b/docs/source/modules/mo_two_e_erf_ints.rst deleted file mode 100644 index 7e85039b..00000000 --- a/docs/source/modules/mo_two_e_erf_ints.rst +++ /dev/null @@ -1,1000 +0,0 @@ -.. _module_mo_two_e_erf_ints: - -.. program:: mo_two_e_erf_ints - -.. default-role:: option - -====================== -mo_two_e_erf_ints -====================== - -Here, all two-electron integrals (:math:`erf({\mu}_{erf} * 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 range separation parameter :math:`{\mu}_{erf}` is the variable :option:`ao_two_e_erf_ints mu_erf`. - -To fetch an |MO| integral, use -`get_mo_two_e_integral_erf(i,j,k,l,mo_integrals_map_erf)` - -The conventions are: - -* For |MO| integrals : = <12|12> - -Be aware that it might not be the same conventions for |MO| and |AO| integrals. - - - - - -EZFIO parameters ----------------- - -.. option:: io_mo_two_e_integrals_erf - - Read/Write MO integrals with the long range interaction from/to disk [ Write | Read | None ] - - Default: None - - -Providers ---------- - -.. c:var:: core_energy_erf - - - File : :file:`mo_two_e_erf_ints/core_quantities_erf.irp.f` - - .. code:: fortran - - double precision :: core_energy_erf - - - energy from the core : contains all core-core contributionswith the erf interaction - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`list_inact` - * :c:data:`mo_one_e_integrals` - * :c:data:`mo_two_e_int_erf_jj` - * :c:data:`n_core_orb` - * :c:data:`nuclear_repulsion` - - - -.. c:var:: core_fock_operator_erf - - - File : :file:`mo_two_e_erf_ints/core_quantities_erf.irp.f` - - .. code:: fortran - - double precision, allocatable :: core_fock_operator_erf (mo_num,mo_num) - - - this is the contribution to the Fock operator from the core electrons with the erf interaction - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`list_inact` - * :c:data:`mo_integrals_erf_cache` - * :c:data:`mo_integrals_erf_cache_min` - * :c:data:`mo_integrals_erf_map` - * :c:data:`mo_num` - * :c:data:`mo_two_e_integrals_erf_in_map` - * :c:data:`n_core_orb` - - - -.. c:function:: insert_into_mo_integrals_erf_map: - - - File : :file:`mo_two_e_erf_ints/map_integrals_erf.irp.f` - - .. code:: fortran - - subroutine insert_into_mo_integrals_erf_map(n_integrals, & - buffer_i, buffer_values, thr) - - - Create new entry into |MO| map, or accumulate in an existing entry - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_integrals_erf_map` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`add_integrals_to_map_erf` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`map_update` - - -.. c:var:: int_erf_3_index - - - File : :file:`mo_two_e_erf_ints/ints_erf_3_index.irp.f` - - .. code:: fortran - - double precision, allocatable :: int_erf_3_index (mo_num,mo_num,mo_num) - double precision, allocatable :: int_erf_3_index_exc (mo_num,mo_num,mo_num) - - - int_erf_3_index(i,j) = = (ii|jj) with the erf interaction - - int_erf_3_index_exc(i,j) = = (ij|ij) with the erf interaction - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_integrals_erf_cache` - * :c:data:`mo_integrals_erf_cache_min` - * :c:data:`mo_integrals_erf_map` - * :c:data:`mo_num` - * :c:data:`mo_two_e_integrals_erf_in_map` - - - -.. c:var:: int_erf_3_index_exc - - - File : :file:`mo_two_e_erf_ints/ints_erf_3_index.irp.f` - - .. code:: fortran - - double precision, allocatable :: int_erf_3_index (mo_num,mo_num,mo_num) - double precision, allocatable :: int_erf_3_index_exc (mo_num,mo_num,mo_num) - - - int_erf_3_index(i,j) = = (ii|jj) with the erf interaction - - int_erf_3_index_exc(i,j) = = (ij|ij) with the erf interaction - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_integrals_erf_cache` - * :c:data:`mo_integrals_erf_cache_min` - * :c:data:`mo_integrals_erf_map` - * :c:data:`mo_num` - * :c:data:`mo_two_e_integrals_erf_in_map` - - - -.. c:var:: mo_integrals_erf_cache - - - File : :file:`mo_two_e_erf_ints/map_integrals_erf.irp.f` - - .. code:: fortran - - double precision, allocatable :: mo_integrals_erf_cache (0:64*64*64*64) - - - Cache of |MO| integrals for fast access - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_integrals_erf_cache_min` - * :c:data:`mo_integrals_erf_map` - * :c:data:`mo_two_e_integrals_erf_in_map` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`core_fock_operator_erf` - * :c:data:`int_erf_3_index` - * :c:data:`mo_two_e_int_erf_jj` - - -.. c:var:: mo_integrals_erf_cache_max - - - File : :file:`mo_two_e_erf_ints/map_integrals_erf.irp.f` - - .. code:: fortran - - integer :: mo_integrals_erf_cache_min - integer :: mo_integrals_erf_cache_max - - - Min and max values of the MOs for which the integrals are in the cache - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`elec_alpha_num` - * :c:data:`mo_num` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`core_fock_operator_erf` - * :c:data:`int_erf_3_index` - * :c:data:`mo_integrals_erf_cache` - * :c:data:`mo_two_e_int_erf_jj` - - -.. c:var:: mo_integrals_erf_cache_min - - - File : :file:`mo_two_e_erf_ints/map_integrals_erf.irp.f` - - .. code:: fortran - - integer :: mo_integrals_erf_cache_min - integer :: mo_integrals_erf_cache_max - - - Min and max values of the MOs for which the integrals are in the cache - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`elec_alpha_num` - * :c:data:`mo_num` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`core_fock_operator_erf` - * :c:data:`int_erf_3_index` - * :c:data:`mo_integrals_erf_cache` - * :c:data:`mo_two_e_int_erf_jj` - - -.. c:var:: mo_integrals_erf_map - - - File : :file:`mo_two_e_erf_ints/map_integrals_erf.irp.f` - - .. code:: fortran - - type(map_type) :: mo_integrals_erf_map - - - |MO| integrals - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_num` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`core_fock_operator_erf` - * :c:data:`int_erf_3_index` - * :c:data:`mo_integrals_erf_cache` - * :c:data:`mo_two_e_int_erf_jj` - * :c:data:`mo_two_e_integrals_erf_in_map` - - -.. c:var:: mo_two_e_int_erf_jj - - - File : :file:`mo_two_e_erf_ints/mo_bi_integrals_erf.irp.f` - - .. code:: fortran - - double precision, allocatable :: mo_two_e_int_erf_jj (mo_num,mo_num) - double precision, allocatable :: mo_two_e_int_erf_jj_exchange (mo_num,mo_num) - double precision, allocatable :: mo_two_e_int_erf_jj_anti (mo_num,mo_num) - - - mo_two_e_integrals_jj(i,j) = J_ij - mo_two_e_integrals_jj_exchange(i,j) = K_ij - mo_two_e_integrals_jj_anti(i,j) = J_ij - K_ij - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_integrals_erf_cache` - * :c:data:`mo_integrals_erf_cache_min` - * :c:data:`mo_integrals_erf_map` - * :c:data:`mo_num` - * :c:data:`mo_two_e_integrals_erf_in_map` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`core_energy_erf` - - -.. c:var:: mo_two_e_int_erf_jj_anti - - - File : :file:`mo_two_e_erf_ints/mo_bi_integrals_erf.irp.f` - - .. code:: fortran - - double precision, allocatable :: mo_two_e_int_erf_jj (mo_num,mo_num) - double precision, allocatable :: mo_two_e_int_erf_jj_exchange (mo_num,mo_num) - double precision, allocatable :: mo_two_e_int_erf_jj_anti (mo_num,mo_num) - - - mo_two_e_integrals_jj(i,j) = J_ij - mo_two_e_integrals_jj_exchange(i,j) = K_ij - mo_two_e_integrals_jj_anti(i,j) = J_ij - K_ij - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_integrals_erf_cache` - * :c:data:`mo_integrals_erf_cache_min` - * :c:data:`mo_integrals_erf_map` - * :c:data:`mo_num` - * :c:data:`mo_two_e_integrals_erf_in_map` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`core_energy_erf` - - -.. c:var:: mo_two_e_int_erf_jj_anti_from_ao - - - File : :file:`mo_two_e_erf_ints/mo_bi_integrals_erf.irp.f` - - .. code:: fortran - - double precision, allocatable :: mo_two_e_int_erf_jj_from_ao (mo_num,mo_num) - double precision, allocatable :: mo_two_e_int_erf_jj_exchange_from_ao (mo_num,mo_num) - double precision, allocatable :: mo_two_e_int_erf_jj_anti_from_ao (mo_num,mo_num) - - - mo_two_e_integral_jj_from_ao(i,j) = J_ij - mo_two_e_integrals_jj_exchange_from_ao(i,j) = J_ij - mo_two_e_integrals_jj_anti_from_ao(i,j) = J_ij - K_ij - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_integrals_erf_map` - * :c:data:`ao_integrals_threshold` - * :c:data:`ao_num` - * :c:data:`ao_overlap_abs` - * :c:data:`ao_two_e_integral_erf_schwartz` - * :c:data:`ao_two_e_integrals_erf_in_map` - * :c:data:`do_direct_integrals` - * :c:data:`mo_coef` - * :c:data:`mo_coef_transp` - * :c:data:`mo_num` - - - -.. c:var:: mo_two_e_int_erf_jj_exchange - - - File : :file:`mo_two_e_erf_ints/mo_bi_integrals_erf.irp.f` - - .. code:: fortran - - double precision, allocatable :: mo_two_e_int_erf_jj (mo_num,mo_num) - double precision, allocatable :: mo_two_e_int_erf_jj_exchange (mo_num,mo_num) - double precision, allocatable :: mo_two_e_int_erf_jj_anti (mo_num,mo_num) - - - mo_two_e_integrals_jj(i,j) = J_ij - mo_two_e_integrals_jj_exchange(i,j) = K_ij - mo_two_e_integrals_jj_anti(i,j) = J_ij - K_ij - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_integrals_erf_cache` - * :c:data:`mo_integrals_erf_cache_min` - * :c:data:`mo_integrals_erf_map` - * :c:data:`mo_num` - * :c:data:`mo_two_e_integrals_erf_in_map` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`core_energy_erf` - - -.. c:var:: mo_two_e_int_erf_jj_exchange_from_ao - - - File : :file:`mo_two_e_erf_ints/mo_bi_integrals_erf.irp.f` - - .. code:: fortran - - double precision, allocatable :: mo_two_e_int_erf_jj_from_ao (mo_num,mo_num) - double precision, allocatable :: mo_two_e_int_erf_jj_exchange_from_ao (mo_num,mo_num) - double precision, allocatable :: mo_two_e_int_erf_jj_anti_from_ao (mo_num,mo_num) - - - mo_two_e_integral_jj_from_ao(i,j) = J_ij - mo_two_e_integrals_jj_exchange_from_ao(i,j) = J_ij - mo_two_e_integrals_jj_anti_from_ao(i,j) = J_ij - K_ij - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_integrals_erf_map` - * :c:data:`ao_integrals_threshold` - * :c:data:`ao_num` - * :c:data:`ao_overlap_abs` - * :c:data:`ao_two_e_integral_erf_schwartz` - * :c:data:`ao_two_e_integrals_erf_in_map` - * :c:data:`do_direct_integrals` - * :c:data:`mo_coef` - * :c:data:`mo_coef_transp` - * :c:data:`mo_num` - - - -.. c:var:: mo_two_e_int_erf_jj_from_ao - - - File : :file:`mo_two_e_erf_ints/mo_bi_integrals_erf.irp.f` - - .. code:: fortran - - double precision, allocatable :: mo_two_e_int_erf_jj_from_ao (mo_num,mo_num) - double precision, allocatable :: mo_two_e_int_erf_jj_exchange_from_ao (mo_num,mo_num) - double precision, allocatable :: mo_two_e_int_erf_jj_anti_from_ao (mo_num,mo_num) - - - mo_two_e_integral_jj_from_ao(i,j) = J_ij - mo_two_e_integrals_jj_exchange_from_ao(i,j) = J_ij - mo_two_e_integrals_jj_anti_from_ao(i,j) = J_ij - K_ij - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_integrals_erf_map` - * :c:data:`ao_integrals_threshold` - * :c:data:`ao_num` - * :c:data:`ao_overlap_abs` - * :c:data:`ao_two_e_integral_erf_schwartz` - * :c:data:`ao_two_e_integrals_erf_in_map` - * :c:data:`do_direct_integrals` - * :c:data:`mo_coef` - * :c:data:`mo_coef_transp` - * :c:data:`mo_num` - - - -.. c:var:: mo_two_e_integrals_erf_in_map - - - File : :file:`mo_two_e_erf_ints/mo_bi_integrals_erf.irp.f` - - .. code:: fortran - - logical :: mo_two_e_integrals_erf_in_map - - - If True, the map of MO two-electron integrals is provided - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_num` - * :c:data:`ao_two_e_integrals_erf_in_map` - * :c:data:`ao_two_e_integrals_in_map` - * :c:data:`ezfio_filename` - * :c:data:`full_ijkl_bitmask_4` - * :c:data:`mo_coef` - * :c:data:`mo_coef_transp` - * :c:data:`mo_integrals_erf_map` - * :c:data:`mo_integrals_threshold` - * :c:data:`mo_num` - * :c:data:`n_int` - * :c:data:`read_mo_two_e_integrals_erf` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`core_fock_operator_erf` - * :c:data:`int_erf_3_index` - * :c:data:`mo_integrals_erf_cache` - * :c:data:`mo_two_e_int_erf_jj` - - - -Subroutines / functions ------------------------ - -.. c:function:: add_integrals_to_map_erf: - - - File : :file:`mo_two_e_erf_ints/mo_bi_integrals_erf.irp.f` - - .. code:: fortran - - subroutine add_integrals_to_map_erf(mask_ijkl) - - - Adds integrals to tha MO map according to some bitmask - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_coef` - * :c:data:`mo_integrals_threshold` - * :c:data:`mo_coef_transp` - * :c:data:`ao_num` - * :c:data:`n_int` - * :c:data:`mo_num` - * :c:data:`ao_two_e_integrals_in_map` - * :c:data:`mo_integrals_erf_map` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_two_e_integrals_erf_in_map` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`bitstring_to_list` - * :c:func:`bitstring_to_str` - * :c:func:`cpu_time` - * :c:func:`get_ao_two_e_integrals_erf` - * :c:func:`insert_into_mo_integrals_erf_map` - * :c:func:`map_merge` - * :c:func:`mo_two_e_integrals_index` - * :c:func:`wall_time` - - -.. c:function:: clear_mo_erf_map: - - - File : :file:`mo_two_e_erf_ints/mo_bi_integrals_erf.irp.f` - - .. code:: fortran - - subroutine clear_mo_erf_map - - - Frees the memory of the MO map - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_integrals_erf_map` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`map_deinit` - - -.. c:function:: get_mo_erf_map_size: - - - File : :file:`mo_two_e_erf_ints/map_integrals_erf.irp.f` - - .. code:: fortran - - integer*8 function get_mo_erf_map_size() - - - Returns the number of elements in the |MO| map - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_integrals_erf_map` - - -.. c:function:: get_mo_two_e_integral_erf: - - - File : :file:`mo_two_e_erf_ints/map_integrals_erf.irp.f` - - .. code:: fortran - - double precision function get_mo_two_e_integral_erf(i,j,k,l,map) - - - Returns one integral $\langle ij|kl \rangle$ in the |MO| basis - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_integrals_erf_cache` - * :c:data:`mo_integrals_erf_cache_min` - * :c:data:`mo_two_e_integrals_erf_in_map` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`map_get` - * :c:func:`two_e_integrals_index` - - -.. c:function:: get_mo_two_e_integrals_erf: - - - File : :file:`mo_two_e_erf_ints/map_integrals_erf.irp.f` - - .. code:: fortran - - subroutine get_mo_two_e_integrals_erf(j,k,l,sze,out_val,map) - - - Returns multiple integrals $\langle ij|kl \rangle$ in the |MO| basis, all - i for j,k,l fixed. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_two_e_integrals_erf_in_map` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`map_get_many` - * :c:func:`two_e_integrals_index` - - -.. c:function:: get_mo_two_e_integrals_erf_coulomb_ii: - - - File : :file:`mo_two_e_erf_ints/map_integrals_erf.irp.f` - - .. code:: fortran - - subroutine get_mo_two_e_integrals_erf_coulomb_ii(k,l,sze,out_val,map) - - - Returns multiple integrals $\langle ki|li \rangle$ - - k(1)i(2) 1/r12 l(1)i(2) :: out_val(i1) - for k,l fixed. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_two_e_integrals_erf_in_map` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`map_get_many` - * :c:func:`two_e_integrals_index` - - -.. c:function:: get_mo_two_e_integrals_erf_exch_ii: - - - File : :file:`mo_two_e_erf_ints/map_integrals_erf.irp.f` - - .. code:: fortran - - subroutine get_mo_two_e_integrals_erf_exch_ii(k,l,sze,out_val,map) - - - Returns multiple integrals $\langle ki|il \rangle$ - - $\int k(1)i(2) \frac{1}{r_{12}} i(1)l(2)$ :: out_val(i1) - for k,l fixed. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_two_e_integrals_erf_in_map` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`map_get_many` - * :c:func:`two_e_integrals_index` - - -.. c:function:: get_mo_two_e_integrals_erf_i1j1: - - - File : :file:`mo_two_e_erf_ints/map_integrals_erf.irp.f` - - .. code:: fortran - - subroutine get_mo_two_e_integrals_erf_i1j1(k,l,sze,out_array,map) - - - Returns multiple integrals $\langle ik|jl \rangle$ in the |MO| basis, all - $\int i(1)j(1) \frac{\erf(\mu * r_{12})}{r_{12}} k(2)l(2)$ - i, j for k,l fixed. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_two_e_integrals_erf_in_map` - * :c:data:`mo_integrals_erf_map` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`i2radix_sort` - * :c:func:`i8radix_sort` - * :c:func:`iradix_sort` - * :c:func:`map_get_many` - * :c:func:`two_e_integrals_index` - - -.. c:function:: get_mo_two_e_integrals_erf_ij: - - - File : :file:`mo_two_e_erf_ints/map_integrals_erf.irp.f` - - .. code:: fortran - - subroutine get_mo_two_e_integrals_erf_ij(k,l,sze,out_array,map) - - - Returns multiple integrals $\langle ij|kl \rangle$ in the |MO| basis, all - $\int i(1)j(2) \frac{1}{r_{12}} k(1)l(2)$ - i, j for k,l fixed. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_two_e_integrals_erf_in_map` - * :c:data:`mo_integrals_erf_map` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`i2radix_sort` - * :c:func:`i8radix_sort` - * :c:func:`iradix_sort` - * :c:func:`map_get_many` - * :c:func:`two_e_integrals_index` - - -.. c:function:: load_mo_integrals_erf: - - - File : :file:`mo_two_e_erf_ints/map_integrals_erf.irp.f` - - .. code:: fortran - - integer function load_mo_integrals_erf(filename) - - - Read from disk the |MO| erf integrals - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_integrals_erf_map` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`cache_map_reallocate` - * :c:func:`map_deinit` - * :c:func:`map_sort` - - -.. c:function:: mo_two_e_integral_erf: - - - File : :file:`mo_two_e_erf_ints/map_integrals_erf.irp.f` - - .. code:: fortran - - double precision function mo_two_e_integral_erf(i,j,k,l) - - - Returns one integral $\langle ij|kl \rangle$ in the |MO| basis - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_integrals_erf_cache` - * :c:data:`mo_integrals_erf_map` - * :c:data:`mo_two_e_integrals_erf_in_map` - - -.. c:function:: mo_two_e_integrals_erf_index: - - - File : :file:`mo_two_e_erf_ints/mo_bi_integrals_erf.irp.f` - - .. code:: fortran - - subroutine mo_two_e_integrals_erf_index(i,j,k,l,i1) - - - Computes an unique index for i,j,k,l integrals - - -.. c:function:: provide_all_mo_integrals_erf: - - - File : :file:`mo_two_e_erf_ints/mo_bi_integrals_erf.irp.f` - - .. code:: fortran - - subroutine provide_all_mo_integrals_erf - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_two_e_integrals_erf_in_map` - * :c:data:`mo_two_e_int_erf_jj` - * :c:data:`mo_two_e_int_erf_jj` - * :c:data:`mo_integrals_erf_map` - * :c:data:`mo_two_e_int_erf_jj` - - -.. c:function:: save_erf_two_e_integrals_mo: - - - File : :file:`mo_two_e_erf_ints/routines_save_integrals_erf.irp.f` - - .. code:: fortran - - subroutine save_erf_two_e_integrals_mo - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_two_e_integrals_erf_in_map` - * :c:data:`ezfio_filename` - * :c:data:`mo_integrals_erf_map` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`routine` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`ezfio_set_mo_two_e_erf_ints_io_mo_two_e_integrals_erf` - * :c:func:`ezfio_set_work_empty` - * :c:func:`map_save_to_disk` - - -.. c:function:: save_erf_two_e_ints_mo_into_ints_mo: - - - File : :file:`mo_two_e_erf_ints/routines_save_integrals_erf.irp.f` - - .. code:: fortran - - subroutine save_erf_two_e_ints_mo_into_ints_mo - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_two_e_integrals_erf_in_map` - * :c:data:`ezfio_filename` - * :c:data:`mo_integrals_erf_map` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`ezfio_set_mo_two_e_ints_io_mo_two_e_integrals` - * :c:func:`ezfio_set_work_empty` - * :c:func:`map_save_to_disk` - diff --git a/docs/source/modules/mo_two_e_ints.rst b/docs/source/modules/mo_two_e_ints.rst deleted file mode 100644 index bb860e59..00000000 --- a/docs/source/modules/mo_two_e_ints.rst +++ /dev/null @@ -1,1312 +0,0 @@ -.. _module_mo_two_e_ints: - -.. program:: mo_two_e_ints - -.. default-role:: option - -================== -mo_two_e_ints -================== - -Here, all two-electron integrals (:math:`1/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`. - -To fetch an |AO| integral, use the -`get_ao_two_e_integral(i,j,k,l,ao_integrals_map)` function, and -to fetch an |MO| integral, use -`get_two_e_integral(i,j,k,l,mo_integrals_map)` or -`mo_two_e_integral(i,j,k,l)`. - -The conventions are: - -* For |AO| integrals : (ik|jl) = (11|22) -* For |MO| integrals : = <12|12> - - - - - - -EZFIO parameters ----------------- - -.. option:: io_mo_two_e_integrals - - Read/Write |MO| integrals from/to disk [ Write | Read | None ] - - Default: None - -.. option:: mo_integrals_threshold - - If | | < `mo_integrals_threshold` then is zero - - Default: 1.e-15 - -.. option:: no_vvvv_integrals - - If `True`, computes all integrals except for the integrals having 4 virtual indices - - Default: False - -.. option:: no_ivvv_integrals - - Can be switched on only if `no_vvvv_integrals` is `True`, then does not compute the integrals with 3 virtual indices and 1 belonging to the core inactive active orbitals - - Default: False - -.. option:: no_vvv_integrals - - Can be switched on only if `no_vvvv_integrals` is `True`, then does not compute the integrals with 3 virtual orbitals - - Default: False - - -Providers ---------- - -.. c:var:: big_array_coulomb_integrals - - - File : :file:`mo_two_e_ints/integrals_3_index.irp.f` - - .. code:: fortran - - double precision, allocatable :: big_array_coulomb_integrals (mo_num,mo_num,mo_num) - double precision, allocatable :: big_array_exchange_integrals (mo_num,mo_num,mo_num) - - - big_array_coulomb_integrals(i,j) = = (ii|jj) - - big_array_exchange_integrals(i,j) = = (ij|ij) - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_integrals_cache` - * :c:data:`mo_integrals_cache_min` - * :c:data:`mo_integrals_map` - * :c:data:`mo_num` - * :c:data:`mo_two_e_integrals_in_map` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`coef_hf_selector` - * :c:data:`h_matrix_all_dets` - * :c:data:`h_matrix_cas` - - -.. c:var:: big_array_exchange_integrals - - - File : :file:`mo_two_e_ints/integrals_3_index.irp.f` - - .. code:: fortran - - double precision, allocatable :: big_array_coulomb_integrals (mo_num,mo_num,mo_num) - double precision, allocatable :: big_array_exchange_integrals (mo_num,mo_num,mo_num) - - - big_array_coulomb_integrals(i,j) = = (ii|jj) - - big_array_exchange_integrals(i,j) = = (ij|ij) - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_integrals_cache` - * :c:data:`mo_integrals_cache_min` - * :c:data:`mo_integrals_map` - * :c:data:`mo_num` - * :c:data:`mo_two_e_integrals_in_map` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`coef_hf_selector` - * :c:data:`h_matrix_all_dets` - * :c:data:`h_matrix_cas` - - -.. c:var:: core_energy - - - File : :file:`mo_two_e_ints/core_quantities.irp.f` - - .. code:: fortran - - double precision :: core_energy - - - energy from the core : contains all core-core contributions - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`list_inact` - * :c:data:`mo_one_e_integrals` - * :c:data:`mo_two_e_integrals_jj` - * :c:data:`n_core_orb` - * :c:data:`nuclear_repulsion` - - - -.. c:var:: core_fock_operator - - - File : :file:`mo_two_e_ints/core_quantities.irp.f` - - .. code:: fortran - - double precision, allocatable :: core_fock_operator (mo_num,mo_num) - - - this is the contribution to the Fock operator from the core electrons - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`list_inact` - * :c:data:`mo_integrals_cache` - * :c:data:`mo_integrals_cache_min` - * :c:data:`mo_integrals_map` - * :c:data:`mo_num` - * :c:data:`mo_two_e_integrals_in_map` - * :c:data:`n_core_orb` - - - -.. c:function:: insert_into_mo_integrals_map: - - - File : :file:`mo_two_e_ints/map_integrals.irp.f` - - .. code:: fortran - - subroutine insert_into_mo_integrals_map(n_integrals, & - buffer_i, buffer_values, thr) - - - Create new entry into MO map, or accumulate in an existing entry - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_integrals_map` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`add_integrals_to_map` - * :c:func:`add_integrals_to_map_no_exit_34` - * :c:func:`add_integrals_to_map_three_indices` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`map_update` - - -.. c:var:: mo_integrals_cache - - - File : :file:`mo_two_e_ints/map_integrals.irp.f` - - .. code:: fortran - - double precision, allocatable :: mo_integrals_cache (0_8:128_8*128_8*128_8*128_8) - - - Cache of MO integrals for fast access - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_integrals_cache_min` - * :c:data:`mo_integrals_map` - * :c:data:`mo_two_e_integrals_in_map` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`big_array_coulomb_integrals` - * :c:data:`core_fock_operator` - * :c:data:`mo_two_e_integrals_jj` - - -.. c:var:: mo_integrals_cache_max - - - File : :file:`mo_two_e_ints/map_integrals.irp.f` - - .. code:: fortran - - integer*4 :: mo_integrals_cache_min - integer*4 :: mo_integrals_cache_max - integer*8 :: mo_integrals_cache_min_8 - integer*8 :: mo_integrals_cache_max_8 - - - Min and max values of the MOs for which the integrals are in the cache - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`elec_alpha_num` - * :c:data:`mo_num` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`big_array_coulomb_integrals` - * :c:data:`core_fock_operator` - * :c:data:`mo_integrals_cache` - * :c:data:`mo_two_e_integrals_jj` - - -.. c:var:: mo_integrals_cache_max_8 - - - File : :file:`mo_two_e_ints/map_integrals.irp.f` - - .. code:: fortran - - integer*4 :: mo_integrals_cache_min - integer*4 :: mo_integrals_cache_max - integer*8 :: mo_integrals_cache_min_8 - integer*8 :: mo_integrals_cache_max_8 - - - Min and max values of the MOs for which the integrals are in the cache - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`elec_alpha_num` - * :c:data:`mo_num` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`big_array_coulomb_integrals` - * :c:data:`core_fock_operator` - * :c:data:`mo_integrals_cache` - * :c:data:`mo_two_e_integrals_jj` - - -.. c:var:: mo_integrals_cache_min - - - File : :file:`mo_two_e_ints/map_integrals.irp.f` - - .. code:: fortran - - integer*4 :: mo_integrals_cache_min - integer*4 :: mo_integrals_cache_max - integer*8 :: mo_integrals_cache_min_8 - integer*8 :: mo_integrals_cache_max_8 - - - Min and max values of the MOs for which the integrals are in the cache - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`elec_alpha_num` - * :c:data:`mo_num` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`big_array_coulomb_integrals` - * :c:data:`core_fock_operator` - * :c:data:`mo_integrals_cache` - * :c:data:`mo_two_e_integrals_jj` - - -.. c:var:: mo_integrals_cache_min_8 - - - File : :file:`mo_two_e_ints/map_integrals.irp.f` - - .. code:: fortran - - integer*4 :: mo_integrals_cache_min - integer*4 :: mo_integrals_cache_max - integer*8 :: mo_integrals_cache_min_8 - integer*8 :: mo_integrals_cache_max_8 - - - Min and max values of the MOs for which the integrals are in the cache - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`elec_alpha_num` - * :c:data:`mo_num` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`big_array_coulomb_integrals` - * :c:data:`core_fock_operator` - * :c:data:`mo_integrals_cache` - * :c:data:`mo_two_e_integrals_jj` - - -.. c:var:: mo_integrals_map - - - File : :file:`mo_two_e_ints/map_integrals.irp.f` - - .. code:: fortran - - type(map_type) :: mo_integrals_map - - - MO integrals - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_num` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`big_array_coulomb_integrals` - * :c:data:`coef_hf_selector` - * :c:data:`core_fock_operator` - * :c:data:`fock_operator_closed_shell_ref_bitmask` - * :c:data:`fock_wee_closed_shell` - * :c:data:`h_matrix_all_dets` - * :c:data:`h_matrix_cas` - * :c:data:`mo_integrals_cache` - * :c:data:`mo_two_e_integrals_in_map` - * :c:data:`mo_two_e_integrals_jj` - - -.. c:var:: mo_two_e_integral_jj_from_ao - - - File : :file:`mo_two_e_ints/mo_bi_integrals.irp.f` - - .. code:: fortran - - double precision, allocatable :: mo_two_e_integral_jj_from_ao (mo_num,mo_num) - double precision, allocatable :: mo_two_e_integrals_jj_exchange_from_ao (mo_num,mo_num) - double precision, allocatable :: mo_two_e_integrals_jj_anti_from_ao (mo_num,mo_num) - - - mo_two_e_integral_jj_from_ao(i,j) = J_ij - mo_two_e_integrals_jj_exchange_from_ao(i,j) = J_ij - mo_two_e_integrals_jj_anti_from_ao(i,j) = J_ij - K_ij - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_integrals_map` - * :c:data:`ao_integrals_threshold` - * :c:data:`ao_num` - * :c:data:`ao_overlap_abs` - * :c:data:`ao_two_e_integral_schwartz` - * :c:data:`ao_two_e_integrals_in_map` - * :c:data:`do_direct_integrals` - * :c:data:`mo_coef` - * :c:data:`mo_coef_transp` - * :c:data:`mo_num` - - - -.. c:var:: mo_two_e_integrals_in_map - - - File : :file:`mo_two_e_ints/mo_bi_integrals.irp.f` - - .. code:: fortran - - logical :: mo_two_e_integrals_in_map - - - If True, the map of MO two-electron integrals is provided - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_num` - * :c:data:`ao_two_e_integrals_in_map` - * :c:data:`core_inact_act_bitmask_4` - * :c:data:`ezfio_filename` - * :c:data:`full_ijkl_bitmask_4` - * :c:data:`list_inact` - * :c:data:`mo_class` - * :c:data:`mo_coef` - * :c:data:`mo_coef_transp` - * :c:data:`mo_integrals_map` - * :c:data:`mo_integrals_threshold` - * :c:data:`mo_num` - * :c:data:`mpi_master` - * :c:data:`n_int` - * :c:data:`no_ivvv_integrals` - * :c:data:`no_vvv_integrals` - * :c:data:`no_vvvv_integrals` - * :c:data:`read_mo_two_e_integrals` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`big_array_coulomb_integrals` - * :c:data:`ci_electronic_energy` - * :c:data:`coef_hf_selector` - * :c:data:`core_fock_operator` - * :c:data:`fock_operator_closed_shell_ref_bitmask` - * :c:data:`fock_wee_closed_shell` - * :c:data:`h_matrix_all_dets` - * :c:data:`h_matrix_cas` - * :c:data:`mo_integrals_cache` - * :c:data:`mo_two_e_integrals_jj` - - -.. c:var:: mo_two_e_integrals_jj - - - File : :file:`mo_two_e_ints/mo_bi_integrals.irp.f` - - .. code:: fortran - - double precision, allocatable :: mo_two_e_integrals_jj (mo_num,mo_num) - double precision, allocatable :: mo_two_e_integrals_jj_exchange (mo_num,mo_num) - double precision, allocatable :: mo_two_e_integrals_jj_anti (mo_num,mo_num) - - - mo_two_e_integrals_jj(i,j) = J_ij - mo_two_e_integrals_jj_exchange(i,j) = K_ij - mo_two_e_integrals_jj_anti(i,j) = J_ij - K_ij - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_integrals_cache` - * :c:data:`mo_integrals_cache_min` - * :c:data:`mo_integrals_map` - * :c:data:`mo_num` - * :c:data:`mo_two_e_integrals_in_map` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`core_energy` - * :c:data:`ref_bitmask_energy` - - -.. c:var:: mo_two_e_integrals_jj_anti - - - File : :file:`mo_two_e_ints/mo_bi_integrals.irp.f` - - .. code:: fortran - - double precision, allocatable :: mo_two_e_integrals_jj (mo_num,mo_num) - double precision, allocatable :: mo_two_e_integrals_jj_exchange (mo_num,mo_num) - double precision, allocatable :: mo_two_e_integrals_jj_anti (mo_num,mo_num) - - - mo_two_e_integrals_jj(i,j) = J_ij - mo_two_e_integrals_jj_exchange(i,j) = K_ij - mo_two_e_integrals_jj_anti(i,j) = J_ij - K_ij - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_integrals_cache` - * :c:data:`mo_integrals_cache_min` - * :c:data:`mo_integrals_map` - * :c:data:`mo_num` - * :c:data:`mo_two_e_integrals_in_map` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`core_energy` - * :c:data:`ref_bitmask_energy` - - -.. c:var:: mo_two_e_integrals_jj_anti_from_ao - - - File : :file:`mo_two_e_ints/mo_bi_integrals.irp.f` - - .. code:: fortran - - double precision, allocatable :: mo_two_e_integral_jj_from_ao (mo_num,mo_num) - double precision, allocatable :: mo_two_e_integrals_jj_exchange_from_ao (mo_num,mo_num) - double precision, allocatable :: mo_two_e_integrals_jj_anti_from_ao (mo_num,mo_num) - - - mo_two_e_integral_jj_from_ao(i,j) = J_ij - mo_two_e_integrals_jj_exchange_from_ao(i,j) = J_ij - mo_two_e_integrals_jj_anti_from_ao(i,j) = J_ij - K_ij - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_integrals_map` - * :c:data:`ao_integrals_threshold` - * :c:data:`ao_num` - * :c:data:`ao_overlap_abs` - * :c:data:`ao_two_e_integral_schwartz` - * :c:data:`ao_two_e_integrals_in_map` - * :c:data:`do_direct_integrals` - * :c:data:`mo_coef` - * :c:data:`mo_coef_transp` - * :c:data:`mo_num` - - - -.. c:var:: mo_two_e_integrals_jj_exchange - - - File : :file:`mo_two_e_ints/mo_bi_integrals.irp.f` - - .. code:: fortran - - double precision, allocatable :: mo_two_e_integrals_jj (mo_num,mo_num) - double precision, allocatable :: mo_two_e_integrals_jj_exchange (mo_num,mo_num) - double precision, allocatable :: mo_two_e_integrals_jj_anti (mo_num,mo_num) - - - mo_two_e_integrals_jj(i,j) = J_ij - mo_two_e_integrals_jj_exchange(i,j) = K_ij - mo_two_e_integrals_jj_anti(i,j) = J_ij - K_ij - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_integrals_cache` - * :c:data:`mo_integrals_cache_min` - * :c:data:`mo_integrals_map` - * :c:data:`mo_num` - * :c:data:`mo_two_e_integrals_in_map` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`core_energy` - * :c:data:`ref_bitmask_energy` - - -.. c:var:: mo_two_e_integrals_jj_exchange_from_ao - - - File : :file:`mo_two_e_ints/mo_bi_integrals.irp.f` - - .. code:: fortran - - double precision, allocatable :: mo_two_e_integral_jj_from_ao (mo_num,mo_num) - double precision, allocatable :: mo_two_e_integrals_jj_exchange_from_ao (mo_num,mo_num) - double precision, allocatable :: mo_two_e_integrals_jj_anti_from_ao (mo_num,mo_num) - - - mo_two_e_integral_jj_from_ao(i,j) = J_ij - mo_two_e_integrals_jj_exchange_from_ao(i,j) = J_ij - mo_two_e_integrals_jj_anti_from_ao(i,j) = J_ij - K_ij - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_integrals_map` - * :c:data:`ao_integrals_threshold` - * :c:data:`ao_num` - * :c:data:`ao_overlap_abs` - * :c:data:`ao_two_e_integral_schwartz` - * :c:data:`ao_two_e_integrals_in_map` - * :c:data:`do_direct_integrals` - * :c:data:`mo_coef` - * :c:data:`mo_coef_transp` - * :c:data:`mo_num` - - - -.. c:var:: mo_two_e_integrals_vv_anti_from_ao - - - File : :file:`mo_two_e_ints/mo_bi_integrals.irp.f` - - .. code:: fortran - - double precision, allocatable :: mo_two_e_integrals_vv_from_ao (mo_num,mo_num) - double precision, allocatable :: mo_two_e_integrals_vv_exchange_from_ao (mo_num,mo_num) - double precision, allocatable :: mo_two_e_integrals_vv_anti_from_ao (mo_num,mo_num) - - - mo_two_e_integrals_vv_from_ao(i,j) = J_ij - mo_two_e_integrals_vv_exchange_from_ao(i,j) = J_ij - mo_two_e_integrals_vv_anti_from_ao(i,j) = J_ij - K_ij - but only for the virtual orbitals - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_integrals_map` - * :c:data:`ao_integrals_threshold` - * :c:data:`ao_num` - * :c:data:`ao_overlap_abs` - * :c:data:`ao_two_e_integral_schwartz` - * :c:data:`ao_two_e_integrals_in_map` - * :c:data:`do_direct_integrals` - * :c:data:`list_inact` - * :c:data:`mo_coef` - * :c:data:`mo_coef_transp` - * :c:data:`mo_num` - * :c:data:`n_core_orb` - - - -.. c:var:: mo_two_e_integrals_vv_exchange_from_ao - - - File : :file:`mo_two_e_ints/mo_bi_integrals.irp.f` - - .. code:: fortran - - double precision, allocatable :: mo_two_e_integrals_vv_from_ao (mo_num,mo_num) - double precision, allocatable :: mo_two_e_integrals_vv_exchange_from_ao (mo_num,mo_num) - double precision, allocatable :: mo_two_e_integrals_vv_anti_from_ao (mo_num,mo_num) - - - mo_two_e_integrals_vv_from_ao(i,j) = J_ij - mo_two_e_integrals_vv_exchange_from_ao(i,j) = J_ij - mo_two_e_integrals_vv_anti_from_ao(i,j) = J_ij - K_ij - but only for the virtual orbitals - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_integrals_map` - * :c:data:`ao_integrals_threshold` - * :c:data:`ao_num` - * :c:data:`ao_overlap_abs` - * :c:data:`ao_two_e_integral_schwartz` - * :c:data:`ao_two_e_integrals_in_map` - * :c:data:`do_direct_integrals` - * :c:data:`list_inact` - * :c:data:`mo_coef` - * :c:data:`mo_coef_transp` - * :c:data:`mo_num` - * :c:data:`n_core_orb` - - - -.. c:var:: mo_two_e_integrals_vv_from_ao - - - File : :file:`mo_two_e_ints/mo_bi_integrals.irp.f` - - .. code:: fortran - - double precision, allocatable :: mo_two_e_integrals_vv_from_ao (mo_num,mo_num) - double precision, allocatable :: mo_two_e_integrals_vv_exchange_from_ao (mo_num,mo_num) - double precision, allocatable :: mo_two_e_integrals_vv_anti_from_ao (mo_num,mo_num) - - - mo_two_e_integrals_vv_from_ao(i,j) = J_ij - mo_two_e_integrals_vv_exchange_from_ao(i,j) = J_ij - mo_two_e_integrals_vv_anti_from_ao(i,j) = J_ij - K_ij - but only for the virtual orbitals - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_integrals_map` - * :c:data:`ao_integrals_threshold` - * :c:data:`ao_num` - * :c:data:`ao_overlap_abs` - * :c:data:`ao_two_e_integral_schwartz` - * :c:data:`ao_two_e_integrals_in_map` - * :c:data:`do_direct_integrals` - * :c:data:`list_inact` - * :c:data:`mo_coef` - * :c:data:`mo_coef_transp` - * :c:data:`mo_num` - * :c:data:`n_core_orb` - - - - -Subroutines / functions ------------------------ - -.. c:function:: add_integrals_to_map: - - - File : :file:`mo_two_e_ints/mo_bi_integrals.irp.f` - - .. code:: fortran - - subroutine add_integrals_to_map(mask_ijkl) - - - Adds integrals to tha MO map according to some bitmask - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_coef` - * :c:data:`mo_integrals_threshold` - * :c:data:`mo_coef_transp` - * :c:data:`ao_num` - * :c:data:`mo_integrals_map` - * :c:data:`mo_num` - * :c:data:`ao_two_e_integrals_in_map` - * :c:data:`n_int` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_two_e_integrals_in_map` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`bitstring_to_list` - * :c:func:`bitstring_to_str` - * :c:func:`cpu_time` - * :c:func:`get_ao_two_e_integrals` - * :c:func:`insert_into_mo_integrals_map` - * :c:func:`map_merge` - * :c:func:`mo_two_e_integrals_index` - * :c:func:`wall_time` - - -.. c:function:: add_integrals_to_map_no_exit_34: - - - File : :file:`mo_two_e_ints/mo_bi_integrals.irp.f` - - .. code:: fortran - - subroutine add_integrals_to_map_no_exit_34(mask_ijkl) - - - Adds integrals to tha MO map according to some bitmask - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_coef` - * :c:data:`mo_integrals_threshold` - * :c:data:`mo_coef_transp` - * :c:data:`ao_num` - * :c:data:`mo_integrals_map` - * :c:data:`mo_num` - * :c:data:`ao_two_e_integrals_in_map` - * :c:data:`n_int` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_two_e_integrals_in_map` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`bitstring_to_list` - * :c:func:`cpu_time` - * :c:func:`get_ao_two_e_integrals` - * :c:func:`insert_into_mo_integrals_map` - * :c:func:`map_merge` - * :c:func:`mo_two_e_integrals_index` - * :c:func:`wall_time` - - -.. c:function:: add_integrals_to_map_three_indices: - - - File : :file:`mo_two_e_ints/mo_bi_integrals.irp.f` - - .. code:: fortran - - subroutine add_integrals_to_map_three_indices(mask_ijk) - - - Adds integrals to tha MO map according to some bitmask - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_coef` - * :c:data:`mo_integrals_threshold` - * :c:data:`mo_coef_transp` - * :c:data:`ao_num` - * :c:data:`mo_integrals_map` - * :c:data:`mo_num` - * :c:data:`ao_two_e_integrals_in_map` - * :c:data:`n_int` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_two_e_integrals_in_map` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`bitstring_to_list` - * :c:func:`bitstring_to_str` - * :c:func:`cpu_time` - * :c:func:`get_ao_two_e_integrals` - * :c:func:`insert_into_mo_integrals_map` - * :c:func:`map_merge` - * :c:func:`mo_two_e_integrals_index` - * :c:func:`wall_time` - - -.. c:function:: clear_mo_map: - - - File : :file:`mo_two_e_ints/mo_bi_integrals.irp.f` - - .. code:: fortran - - subroutine clear_mo_map - - - Frees the memory of the MO map - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_integrals_map` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`map_deinit` - - -.. c:function:: dump_mo_integrals: - - - File : :file:`mo_two_e_ints/map_integrals.irp.f` - - .. code:: fortran - - subroutine dump_mo_integrals(filename) - - - Save to disk the |MO| integrals - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_integrals_map` - * :c:data:`mpi_master` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`ezfio_set_work_empty` - - -.. c:function:: get_mo_map_size: - - - File : :file:`mo_two_e_ints/map_integrals.irp.f` - - .. code:: fortran - - integer*8 function get_mo_map_size() - - - Return the number of elements in the MO map - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_integrals_map` - - -.. c:function:: get_mo_two_e_integrals: - - - File : :file:`mo_two_e_ints/map_integrals.irp.f` - - .. code:: fortran - - subroutine get_mo_two_e_integrals(j,k,l,sze,out_val,map) - - - Returns multiple integrals in the MO basis, all - i for j,k,l fixed. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_two_e_integrals_in_map` - * :c:data:`mo_integrals_cache` - * :c:data:`mo_integrals_cache_min` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`get_d0` - * :c:func:`get_d1` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`map_get` - - -.. c:function:: get_mo_two_e_integrals_coulomb_ii: - - - File : :file:`mo_two_e_ints/map_integrals.irp.f` - - .. code:: fortran - - subroutine get_mo_two_e_integrals_coulomb_ii(k,l,sze,out_val,map) - - - Returns multiple integrals - k(1)i(2) 1/r12 l(1)i(2) :: out_val(i1) - for k,l fixed. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_two_e_integrals_in_map` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:data:`fock_operator_closed_shell_ref_bitmask` - * :c:data:`fock_wee_closed_shell` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`map_get_many` - * :c:func:`two_e_integrals_index` - - -.. c:function:: get_mo_two_e_integrals_exch_ii: - - - File : :file:`mo_two_e_ints/map_integrals.irp.f` - - .. code:: fortran - - subroutine get_mo_two_e_integrals_exch_ii(k,l,sze,out_val,map) - - - Returns multiple integrals - k(1)i(2) 1/r12 i(1)l(2) :: out_val(i1) - for k,l fixed. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_two_e_integrals_in_map` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:data:`fock_operator_closed_shell_ref_bitmask` - * :c:data:`fock_wee_closed_shell` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`map_get_many` - * :c:func:`two_e_integrals_index` - - -.. c:function:: get_mo_two_e_integrals_i1j1: - - - File : :file:`mo_two_e_ints/map_integrals.irp.f` - - .. code:: fortran - - subroutine get_mo_two_e_integrals_i1j1(k,l,sze,out_array,map) - - - Returns multiple integrals in the MO basis, all - i(1)j(1) 1/r12 k(2)l(2) - i, j for k,l fixed. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_two_e_integrals_in_map` - * :c:data:`mo_integrals_map` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`i2radix_sort` - * :c:func:`i8radix_sort` - * :c:func:`iradix_sort` - * :c:func:`map_get_many` - * :c:func:`two_e_integrals_index` - - -.. c:function:: get_mo_two_e_integrals_ij: - - - File : :file:`mo_two_e_ints/map_integrals.irp.f` - - .. code:: fortran - - subroutine get_mo_two_e_integrals_ij(k,l,sze,out_array,map) - - - Returns multiple integrals in the MO basis, all - i(1)j(2) 1/r12 k(1)l(2) - i, j for k,l fixed. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_two_e_integrals_in_map` - * :c:data:`mo_integrals_map` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`i2radix_sort` - * :c:func:`i8radix_sort` - * :c:func:`iradix_sort` - * :c:func:`map_get_many` - * :c:func:`two_e_integrals_index` - - -.. c:function:: get_two_e_integral: - - - File : :file:`mo_two_e_ints/map_integrals.irp.f` - - .. code:: fortran - - double precision function get_two_e_integral(i,j,k,l,map) - - - Returns one integral in the MO basis - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_two_e_integrals_in_map` - * :c:data:`mo_integrals_cache` - * :c:data:`mo_integrals_cache_min` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`map_get` - * :c:func:`two_e_integrals_index` - - -.. c:function:: load_mo_integrals: - - - File : :file:`mo_two_e_ints/map_integrals.irp.f` - - .. code:: fortran - - integer function load_mo_integrals(filename) - - - Read from disk the |MO| integrals - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_integrals_map` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`cache_map_reallocate` - * :c:func:`map_deinit` - * :c:func:`map_sort` - - -.. c:function:: mo_two_e_integral: - - - File : :file:`mo_two_e_ints/map_integrals.irp.f` - - .. code:: fortran - - double precision function mo_two_e_integral(i,j,k,l) - - - Returns one integral in the MO basis - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_integrals_cache` - * :c:data:`mo_integrals_map` - * :c:data:`mo_two_e_integrals_in_map` - - -.. c:function:: mo_two_e_integrals_index: - - - File : :file:`mo_two_e_ints/mo_bi_integrals.irp.f` - - .. code:: fortran - - subroutine mo_two_e_integrals_index(i,j,k,l,i1) - - - Computes an unique index for i,j,k,l integrals - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`add_integrals_to_map` - * :c:func:`add_integrals_to_map_erf` - * :c:func:`add_integrals_to_map_no_exit_34` - * :c:func:`add_integrals_to_map_three_indices` - diff --git a/docs/source/modules/mpi.rst b/docs/source/modules/mpi.rst deleted file mode 100644 index 21608559..00000000 --- a/docs/source/modules/mpi.rst +++ /dev/null @@ -1,291 +0,0 @@ -.. _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:`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_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: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` - diff --git a/docs/source/modules/nuclei.rst b/docs/source/modules/nuclei.rst deleted file mode 100644 index 0bd4b325..00000000 --- a/docs/source/modules/nuclei.rst +++ /dev/null @@ -1,666 +0,0 @@ -.. _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` - - diff --git a/docs/source/modules/perturbation.rst b/docs/source/modules/perturbation.rst deleted file mode 100644 index fb144639..00000000 --- a/docs/source/modules/perturbation.rst +++ /dev/null @@ -1,999 +0,0 @@ -.. _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 - -`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:: 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 - - -Providers ---------- - -.. 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:var:: h0_type - - - File : :file:`perturbation/h0_type.irp.f` - - .. code:: fortran - - character*32 :: h0_type - - - Type of zeroth-order Hamiltonian - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`s2_eig` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`pt2_e0_denominator` - - -.. 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:: 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) - - - Applly 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) - - - Applly 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) - - - Applly 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) - - - Applly 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) - - - Applly 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) - - - Applly 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) - - - Applly 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) - - - Applly 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) - - - Applly 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) - - - Applly 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) - - - Applly 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) - - - Applly 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 * (( - E(i) ) - sqrt( ( - E(i)) ^2 + 4 ^2 ) - - c_pert(i) = e_2_pert(i)/ - - - 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` - diff --git a/docs/source/modules/pseudo.rst b/docs/source/modules/pseudo.rst deleted file mode 100644 index 8a48aa9f..00000000 --- a/docs/source/modules/pseudo.rst +++ /dev/null @@ -1,94 +0,0 @@ -.. _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 - diff --git a/docs/source/modules/psiref_cas.rst b/docs/source/modules/psiref_cas.rst deleted file mode 100644 index c57198fe..00000000 --- a/docs/source/modules/psiref_cas.rst +++ /dev/null @@ -1,14 +0,0 @@ -.. _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|. - - diff --git a/docs/source/modules/psiref_utils.rst b/docs/source/modules/psiref_utils.rst deleted file mode 100644 index 541fc2c4..00000000 --- a/docs/source/modules/psiref_utils.rst +++ /dev/null @@ -1,16 +0,0 @@ -.. _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. - - - diff --git a/docs/source/modules/scf_utils.rst b/docs/source/modules/scf_utils.rst deleted file mode 100644 index 5b06d6d0..00000000 --- a/docs/source/modules/scf_utils.rst +++ /dev/null @@ -1,795 +0,0 @@ -.. _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) - - - Eigenvector 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) - - - S^{-1}.P.S^{-1} where P = C.C^t - - 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) - - - S^{-1}.P_alpha.S^{-1} - - 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) - - - S^{-1}.P_beta.S^{-1} - - 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` - diff --git a/docs/source/modules/selectors_cassd.rst b/docs/source/modules/selectors_cassd.rst deleted file mode 100644 index 57704d5c..00000000 --- a/docs/source/modules/selectors_cassd.rst +++ /dev/null @@ -1,13 +0,0 @@ -.. _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:`Generators_CAS`, and then the rest of the wave function. - diff --git a/docs/source/modules/selectors_full.rst b/docs/source/modules/selectors_full.rst deleted file mode 100644 index 98dd62d9..00000000 --- a/docs/source/modules/selectors_full.rst +++ /dev/null @@ -1,153 +0,0 @@ -.. _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:data:`pt2_f` - - -.. 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 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 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` - diff --git a/docs/source/modules/selectors_utils.rst b/docs/source/modules/selectors_utils.rst deleted file mode 100644 index 9c4b3bd4..00000000 --- a/docs/source/modules/selectors_utils.rst +++ /dev/null @@ -1,649 +0,0 @@ -.. _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` - diff --git a/docs/source/modules/single_ref_method.rst b/docs/source/modules/single_ref_method.rst deleted file mode 100644 index e0d17a00..00000000 --- a/docs/source/modules/single_ref_method.rst +++ /dev/null @@ -1,14 +0,0 @@ -.. _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. - - diff --git a/docs/source/modules/tools.rst b/docs/source/modules/tools.rst deleted file mode 100644 index dfe746cc..00000000 --- a/docs/source/modules/tools.rst +++ /dev/null @@ -1,246 +0,0 @@ -.. _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_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_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` - - -.. c:function:: write_ao_basis: - - - File : :file:`molden.irp.f` - - .. code:: fortran - - subroutine write_Ao_basis(i_unit_output) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`nucl_list_shell_aos` - * :c:data:`ao_coef` - * :c:data:`ao_num` - * :c:data:`ao_prim_num` - * :c:data:`nucl_charge` - * :c:data:`ao_l` - * :c:data:`ao_expo` - * :c:data:`element_name` - * :c:data:`nucl_num` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`molden` - - -.. c:function:: write_geometry: - - - File : :file:`molden.irp.f` - - .. code:: fortran - - subroutine write_geometry(i_unit_output) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`nucl_coord` - * :c:data:`nucl_charge` - * :c:data:`element_name` - * :c:data:`nucl_num` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`molden` - - -.. c:function:: write_intro_gamess: - - - File : :file:`molden.irp.f` - - .. code:: fortran - - subroutine write_intro_gamess(i_unit_output) - - - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`molden` - - -.. c:function:: write_mo_basis: - - - File : :file:`molden.irp.f` - - .. code:: fortran - - subroutine write_Mo_basis(i_unit_output) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`mo_num` - * :c:data:`mo_coef` - * :c:data:`ao_num` - * :c:data:`ao_l_char_space` - * :c:data:`nucl_charge` - * :c:data:`ao_nucl` - * :c:data:`element_name` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`molden` - diff --git a/docs/source/modules/utils.rst b/docs/source/modules/utils.rst deleted file mode 100644 index d2c76ba2..00000000 --- a/docs/source/modules/utils.rst +++ /dev/null @@ -1,3024 +0,0 @@ -.. _module_utils: - -.. program:: utils - -.. default-role:: option - -===== -utils -===== - -Contains general purpose utilities (sorting, maps, etc). - - - - -Providers ---------- - -.. c:var:: binom - - - File : :file:`utils/util.irp.f` - - .. code:: fortran - - double precision, allocatable :: binom (0:40,0:40) - double precision, allocatable :: binom_transp (0:40,0:40) - - - Binomial coefficients - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`binom_int` - - -.. c:var:: binom_int - - - File : :file:`utils/util.irp.f` - - .. code:: fortran - - integer*8, allocatable :: binom_int (0:40,0:40) - integer*8, allocatable :: binom_int_transp (0:40,0:40) - - - Binomial coefficients, as integers*8 - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`binom` - - - -.. c:var:: binom_int_transp - - - File : :file:`utils/util.irp.f` - - .. code:: fortran - - integer*8, allocatable :: binom_int (0:40,0:40) - integer*8, allocatable :: binom_int_transp (0:40,0:40) - - - Binomial coefficients, as integers*8 - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`binom` - - - -.. c:var:: binom_transp - - - File : :file:`utils/util.irp.f` - - .. code:: fortran - - double precision, allocatable :: binom (0:40,0:40) - double precision, allocatable :: binom_transp (0:40,0:40) - - - Binomial coefficients - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`binom_int` - - -.. c:var:: degree_max_integration_lebedev - - - File : :file:`utils/angular_integration.irp.f` - - .. code:: fortran - - integer :: degree_max_integration_lebedev - - - integrate correctly a polynom of order "degree_max_integration_lebedev" - needed for the angular integration according to LEBEDEV formulae - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`n_points_integration_angular_lebedev` - * :c:data:`theta_angular_integration_lebedev` - - -.. c:function:: dtranspose: - - - File : :file:`utils/transpose.irp.f` - - .. code:: fortran - - recursive subroutine dtranspose(A,LDA,B,LDB,d1,d2) - - - Transpose input matrix A into output matrix B - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`dtranspose` - * :c:func:`h_s2_u_0_nstates_openmp` - * :c:func:`h_s2_u_0_nstates_zmq` - * :c:func:`h_s2_u_0_two_e_nstates_openmp` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`dtranspose` - - -.. c:var:: fact_inv - - - File : :file:`utils/util.irp.f` - - .. code:: fortran - - double precision, allocatable :: fact_inv (128) - - - 1/n! - - - -.. c:function:: i2radix_sort: - - - File : :file:`utils/sort.irp.f_template_644` - - .. code:: fortran - - recursive subroutine i2radix_sort(x,iorder,isize,iradix) - - - Sort integer array x(isize) using the radix sort algorithm. - iorder in input should be (1,2,3,...,isize), and in output - contains the new order of the elements. - iradix should be -1 in input. - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`get_mo_two_e_integrals_erf_i1j1` - * :c:func:`get_mo_two_e_integrals_erf_ij` - * :c:func:`get_mo_two_e_integrals_i1j1` - * :c:func:`get_mo_two_e_integrals_ij` - * :c:func:`i2radix_sort` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`i2radix_sort` - * :c:func:`insertion_i2sort` - - -.. c:function:: i8radix_sort: - - - File : :file:`utils/sort.irp.f_template_644` - - .. code:: fortran - - recursive subroutine i8radix_sort(x,iorder,isize,iradix) - - - Sort integer array x(isize) using the radix sort algorithm. - iorder in input should be (1,2,3,...,isize), and in output - contains the new order of the elements. - iradix should be -1 in input. - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`get_mo_two_e_integrals_erf_i1j1` - * :c:func:`get_mo_two_e_integrals_erf_ij` - * :c:func:`get_mo_two_e_integrals_i1j1` - * :c:func:`get_mo_two_e_integrals_ij` - * :c:func:`i8radix_sort` - * :c:data:`psi_bilinear_matrix_transp_values` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`i8radix_sort` - * :c:func:`insertion_i8sort` - - -.. c:function:: i8radix_sort_big: - - - File : :file:`utils/sort.irp.f_template_644` - - .. code:: fortran - - recursive subroutine i8radix_sort_big(x,iorder,isize,iradix) - - - Sort integer array x(isize) using the radix sort algorithm. - iorder in input should be (1,2,3,...,isize), and in output - contains the new order of the elements. - iradix should be -1 in input. - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`i8radix_sort_big` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`i8radix_sort_big` - * :c:func:`insertion_i8sort_big` - - -.. c:var:: inv_int - - - File : :file:`utils/util.irp.f` - - .. code:: fortran - - double precision, allocatable :: inv_int (128) - - - 1/i - - - -.. c:function:: iradix_sort: - - - File : :file:`utils/sort.irp.f_template_644` - - .. code:: fortran - - recursive subroutine iradix_sort(x,iorder,isize,iradix) - - - Sort integer array x(isize) using the radix sort algorithm. - iorder in input should be (1,2,3,...,isize), and in output - contains the new order of the elements. - iradix should be -1 in input. - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`get_mo_two_e_integrals_erf_i1j1` - * :c:func:`get_mo_two_e_integrals_erf_ij` - * :c:func:`get_mo_two_e_integrals_i1j1` - * :c:func:`get_mo_two_e_integrals_ij` - * :c:func:`iradix_sort` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`insertion_isort` - * :c:func:`iradix_sort` - - -.. c:function:: iradix_sort_big: - - - File : :file:`utils/sort.irp.f_template_644` - - .. code:: fortran - - recursive subroutine iradix_sort_big(x,iorder,isize,iradix) - - - Sort integer array x(isize) using the radix sort algorithm. - iorder in input should be (1,2,3,...,isize), and in output - contains the new order of the elements. - iradix should be -1 in input. - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`iradix_sort_big` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`insertion_isort_big` - * :c:func:`iradix_sort_big` - - -.. c:var:: n_points_integration_angular_lebedev - - - File : :file:`utils/angular_integration.irp.f` - - .. code:: fortran - - integer :: n_points_integration_angular_lebedev - - - Number of points needed for the angular integral - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`degree_max_integration_lebedev` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`theta_angular_integration_lebedev` - - -.. c:var:: nproc - - - File : :file:`utils/util.irp.f` - - .. code:: fortran - - integer :: nproc - - - Number of current OpenMP threads - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_two_e_integrals_erf_in_map` - * :c:data:`ao_two_e_integrals_in_map` - * :c:data:`h_apply_buffer_allocated` - * :c:data:`n_det` - * :c:data:`nthreads_davidson` - * :c:data:`nthreads_pt2` - - -.. c:function:: overlap_gaussian_xyz: - - - File : :file:`utils/one_e_integration.irp.f` - - .. code:: fortran - - subroutine overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,& - power_B,overlap_x,overlap_y,overlap_z,overlap,dim) - - - .. math:: - - S_x = \int (x-A_x)^{a_x} exp(-\alpha(x-A_x)^2) (x-B_x)^{b_x} exp(-beta(x-B_x)^2) dx \\ - S = S_x S_y S_z - - - Called by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_coef_normalization_libint_factor` - * :c:data:`ao_coef_normalized` - * :c:data:`ao_deriv2_x` - * :c:data:`ao_deriv_1_x` - * :c:data:`ao_dipole_x` - * :c:data:`ao_overlap` - * :c:data:`ao_spread_x` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`gaussian_product_x` - * :c:func:`give_explicit_poly_and_gaussian` - - -.. c:var:: phi_angular_integration_lebedev - - - File : :file:`utils/angular_integration.irp.f` - - .. code:: fortran - - double precision, allocatable :: theta_angular_integration_lebedev (n_points_integration_angular_lebedev) - double precision, allocatable :: phi_angular_integration_lebedev (n_points_integration_angular_lebedev) - double precision, allocatable :: weights_angular_integration_lebedev (n_points_integration_angular_lebedev) - - - Theta phi values together with the weights values for the angular integration : - integral [dphi,dtheta] f(x,y,z) = 4 * pi * sum (1 where i is the basis function and psi_j is the j th eigenvector - - - Called by: - - .. hlist:: - :columns: 3 - - * :c:data:`ci_electronic_energy` - * :c:func:`davidson_diag_hjj_sjj` - * :c:func:`mo_as_eigvectors_of_mo_matrix` - * :c:data:`psi_coef_cas_diagonalized` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`dsyev` - - -.. c:function:: lapack_diagd: - - - File : :file:`utils/linear_algebra.irp.f` - - .. code:: fortran - - subroutine lapack_diagd(eigvalues,eigvectors,H,nmax,n) - - - Diagonalize matrix H - - H is untouched between input and ouptut - - eigevalues(i) = ith lowest eigenvalue of the H matrix - - eigvectors(i,j) = where i is the basis function and psi_j is the j th eigenvector - - - Called by: - - .. hlist:: - :columns: 3 - - * :c:data:`inertia_tensor_eigenvectors` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`dsyevd` - - -.. c:function:: logfact: - - - File : :file:`utils/util.irp.f` - - .. code:: fortran - - double precision function logfact(n) - - - n! - - -.. c:function:: lowercase: - - - File : :file:`utils/util.irp.f` - - .. code:: fortran - - subroutine lowercase(txt,n) - - - Transform to lower case - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`end_parallel_job` - * :c:func:`new_parallel_job` - - -.. c:function:: map_load_from_disk: - - - File : :file:`utils/map_functions.irp.f` - - .. code:: fortran - - subroutine map_load_from_disk(filename,map) - - - - Called by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_two_e_integrals_erf_in_map` - * :c:data:`ao_two_e_integrals_in_map` - * :c:data:`mo_two_e_integrals_erf_in_map` - * :c:data:`mo_two_e_integrals_in_map` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`c_f_pointer` - * :c:func:`mmap` - - -.. c:function:: map_save_to_disk: - - - File : :file:`utils/map_functions.irp.f` - - .. code:: fortran - - subroutine map_save_to_disk(filename,map) - - - - Called by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_two_e_integrals_erf_in_map` - * :c:data:`ao_two_e_integrals_in_map` - * :c:data:`mo_two_e_integrals_erf_in_map` - * :c:data:`mo_two_e_integrals_in_map` - * :c:func:`save_erf_two_e_integrals_ao` - * :c:func:`save_erf_two_e_integrals_mo` - * :c:func:`save_erf_two_e_ints_ao_into_ints_ao` - * :c:func:`save_erf_two_e_ints_mo_into_ints_mo` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`c_f_pointer` - * :c:func:`map_sort` - * :c:func:`mmap` - * :c:func:`msync` - - -.. c:function:: memory_of_double: - - - File : :file:`utils/memory.irp.f` - - .. code:: fortran - - double precision function memory_of_double(n) - - - Computes the memory required for n double precision elements in gigabytes. - - -.. c:function:: memory_of_int: - - - File : :file:`utils/memory.irp.f` - - .. code:: fortran - - double precision function memory_of_int(n) - - - Computes the memory required for n double precision elements in gigabytes. - - -.. c:function:: multiply_poly: - - - File : :file:`utils/integration.irp.f` - - .. code:: fortran - - subroutine multiply_poly(b,nb,c,nc,d,nd) - - - Multiply two polynomials - D(t) =! D(t) +( B(t)*C(t)) - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`general_primitive_integral` - * :c:func:`general_primitive_integral_erf` - * :c:func:`give_explicit_poly_and_gaussian` - * :c:func:`give_explicit_poly_and_gaussian_x` - * :c:func:`give_polynomial_mult_center_one_e` - * :c:func:`give_polynomial_mult_center_one_e_erf` - * :c:func:`give_polynomial_mult_center_one_e_erf_opt` - * :c:func:`i_x1_pol_mult_a1` - * :c:func:`i_x1_pol_mult_a2` - * :c:func:`i_x1_pol_mult_one_e` - * :c:func:`i_x1_pol_mult_recurs` - * :c:func:`i_x2_pol_mult` - * :c:func:`i_x2_pol_mult_one_e` - - -.. c:function:: normalize: - - - File : :file:`utils/util.irp.f` - - .. code:: fortran - - subroutine normalize(u,sze) - - - Normalizes vector u - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`copy_h_apply_buffer_to_wf` - * :c:func:`davidson_diag_hjj_sjj` - * :c:func:`save_wavefunction_general` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`dscal` - - -.. c:function:: ortho_canonical: - - - File : :file:`utils/linear_algebra.irp.f` - - .. code:: fortran - - subroutine ortho_canonical(overlap,LDA,N,C,LDC,m) - - - Compute C_new=C_old.U.s^-1/2 canonical orthogonalization. - - overlap : overlap matrix - - LDA : leftmost dimension of overlap array - - N : Overlap matrix is NxN (array is (LDA,N) ) - - C : Coefficients of the vectors to orthogonalize. On exit, - orthogonal vectors - - LDC : leftmost dimension of C - - m : Coefficients matrix is MxN, ( array is (LDC,N) ) - - - Called by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_ortho_canonical_coef` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`dgemm` - * :c:func:`svd` - - -.. c:function:: ortho_lowdin: - - - File : :file:`utils/linear_algebra.irp.f` - - .. code:: fortran - - subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m) - - - Compute C_new=C_old.S^-1/2 orthogonalization. - - overlap : overlap matrix - - LDA : leftmost dimension of overlap array - - N : Overlap matrix is NxN (array is (LDA,N) ) - - C : Coefficients of the vectors to orthogonalize. On exit, - orthogonal vectors - - LDC : leftmost dimension of C - - M : Coefficients matrix is MxN, ( array is (LDC,N) ) - - - Called by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_ortho_lowdin_coef` - * :c:func:`orthonormalize_mos` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`dgemm` - * :c:func:`svd` - - -.. c:function:: ortho_qr: - - - File : :file:`utils/linear_algebra.irp.f` - - .. code:: fortran - - subroutine ortho_qr(A,LDA,m,n) - - - Orthogonalization using Q.R factorization - - A : matrix to orthogonalize - - LDA : leftmost dimension of A - - n : Number of rows of A - - m : Number of columns of A - - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`davidson_diag_hjj_sjj` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`dgeqrf` - * :c:func:`dorgqr` - - -.. c:function:: ortho_qr_unblocked: - - - File : :file:`utils/linear_algebra.irp.f` - - .. code:: fortran - - subroutine ortho_qr_unblocked(A,LDA,m,n) - - - Orthogonalization using Q.R factorization - - A : matrix to orthogonalize - - LDA : leftmost dimension of A - - n : Number of rows of A - - m : Number of columns of A - - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`dgeqr2` - * :c:func:`dorg2r` - - -.. c:function:: overlap_gaussian_x: - - - File : :file:`utils/one_e_integration.irp.f` - - .. code:: fortran - - double precision function overlap_gaussian_x(A_center,B_center,alpha,beta,power_A,power_B,dim) - - - .. math:: - - \sum_{-infty}^{+infty} (x-A_x)^ax (x-B_x)^bx exp(-alpha(x-A_x)^2) exp(-beta(x-B_X)^2) dx - - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`give_explicit_poly_and_gaussian_x` - - -.. c:function:: overlap_x_abs: - - - File : :file:`utils/one_e_integration.irp.f` - - .. code:: fortran - - subroutine overlap_x_abs(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,lower_exp_val,dx,nx) - - - .. math :: - - \int_{-infty}^{+infty} (x-A_center)^(power_A) * (x-B_center)^power_B * exp(-alpha(x-A_center)^2) * exp(-beta(x-B_center)^2) dx - - - Called by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_overlap_abs` - - -.. c:function:: print_memory_usage: - - - File : :file:`utils/memory.irp.f` - - .. code:: fortran - - subroutine print_memory_usage() - - - Prints the memory usage in the output - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`write_time` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`resident_memory` - * :c:func:`total_memory` - - -.. c:function:: quick_dsort: - - - File : :file:`utils/sort.irp.f_template_261` - - .. code:: fortran - - subroutine quick_dsort(x, iorder, isize) - - - Sort array x(isize) using the quicksort algorithm. - iorder in input should be (1,2,3,...,isize), and in output - contains the new order of the elements. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`nproc` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`dsort` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`rec_d_quicksort` - - -.. c:function:: quick_i2sort: - - - File : :file:`utils/sort.irp.f_template_261` - - .. code:: fortran - - subroutine quick_i2sort(x, iorder, isize) - - - Sort array x(isize) using the quicksort algorithm. - iorder in input should be (1,2,3,...,isize), and in output - contains the new order of the elements. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`nproc` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`i2sort` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`rec_i2_quicksort` - - -.. c:function:: quick_i8sort: - - - File : :file:`utils/sort.irp.f_template_261` - - .. code:: fortran - - subroutine quick_i8sort(x, iorder, isize) - - - Sort array x(isize) using the quicksort algorithm. - iorder in input should be (1,2,3,...,isize), and in output - contains the new order of the elements. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`nproc` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`i8sort` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`rec_i8_quicksort` - - -.. c:function:: quick_isort: - - - File : :file:`utils/sort.irp.f_template_261` - - .. code:: fortran - - subroutine quick_isort(x, iorder, isize) - - - Sort array x(isize) using the quicksort algorithm. - iorder in input should be (1,2,3,...,isize), and in output - contains the new order of the elements. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`nproc` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`isort` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`rec_i_quicksort` - - -.. c:function:: quick_sort: - - - File : :file:`utils/sort.irp.f_template_261` - - .. code:: fortran - - subroutine quick_sort(x, iorder, isize) - - - Sort array x(isize) using the quicksort algorithm. - iorder in input should be (1,2,3,...,isize), and in output - contains the new order of the elements. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`nproc` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`sort` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`rec__quicksort` - - -.. c:function:: recentered_poly2: - - - File : :file:`utils/integration.irp.f` - - .. code:: fortran - - subroutine recentered_poly2(P_new,x_A,x_P,a,P_new2,x_B,x_Q,b) - - - Recenter two polynomials - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`binom` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`give_explicit_poly_and_gaussian` - * :c:func:`give_explicit_poly_and_gaussian_x` - - -.. c:function:: resident_memory: - - - File : :file:`utils/memory.irp.f` - - .. code:: fortran - - subroutine resident_memory(value) - - - Returns the current used memory in gigabytes used by the current process. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`file_lock` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`check_mem` - * :c:func:`davidson_diag_hjj_sjj` - * :c:func:`print_memory_usage` - * :c:func:`zmq_pt2` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`omp_set_lock` - * :c:func:`omp_unset_lock` - - -.. c:function:: rint: - - - File : :file:`utils/integration.irp.f` - - .. code:: fortran - - double precision function rint(n,rho) - - - .. math:: - - \int_0^1 dx \exp(-p x^2) x^n - - - -.. c:function:: rint1: - - - File : :file:`utils/integration.irp.f` - - .. code:: fortran - - double precision function rint1(n,rho) - - - Standard version of rint - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`inv_int` - * :c:data:`fact_inv` - - -.. c:function:: rint_large_n: - - - File : :file:`utils/integration.irp.f` - - .. code:: fortran - - double precision function rint_large_n(n,rho) - - - Version of rint for large values of n - - -.. c:function:: rint_sum: - - - File : :file:`utils/integration.irp.f` - - .. code:: fortran - - double precision function rint_sum(n_pt_out,rho,d1) - - - Needed for the calculation of two-electron integrals. - - -.. c:function:: rinteg: - - - File : :file:`utils/need.irp.f` - - .. code:: fortran - - double precision function rinteg(n,u) - - - - -.. c:function:: rintgauss: - - - File : :file:`utils/need.irp.f` - - .. code:: fortran - - double precision function rintgauss(n) - - - - -.. c:function:: sabpartial: - - - File : :file:`utils/need.irp.f` - - .. code:: fortran - - double precision function SABpartial(zA,zB,A,B,nA,nB,gamA,gamB,l) - - - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`binom` - - -.. c:function:: set_order: - - - File : :file:`utils/sort.irp.f_template_347` - - .. code:: fortran - - subroutine set_order(x,iorder,isize) - - - array A has already been sorted, and iorder has contains the new order of - elements of A. This subroutine changes the order of x to match the new order of A. - - -.. c:function:: set_order_big: - - - File : :file:`utils/sort.irp.f_template_412` - - .. code:: fortran - - subroutine set_order_big(x,iorder,isize) - - - array A has already been sorted, and iorder has contains the new order of - elements of A. This subroutine changes the order of x to match the new order of A. - This is a version for very large arrays where the indices need - to be in integer*8 format - - -.. c:function:: sort: - - - File : :file:`utils/sort.irp.f_template_293` - - .. code:: fortran - - subroutine sort(x,iorder,isize) - - - Sort array x(isize). - iorder in input should be (1,2,3,...,isize), and in output - contains the new order of the elements. - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`insertion_sort` - * :c:func:`quick_sort` - - -.. c:function:: sorted_dnumber: - - - File : :file:`utils/sort.irp.f_template_261` - - .. code:: fortran - - subroutine sorted_dnumber(x,isize,n) - - - Returns the number of sorted elements - - -.. c:function:: sorted_i2number: - - - File : :file:`utils/sort.irp.f_template_261` - - .. code:: fortran - - subroutine sorted_i2number(x,isize,n) - - - Returns the number of sorted elements - - -.. c:function:: sorted_i8number: - - - File : :file:`utils/sort.irp.f_template_261` - - .. code:: fortran - - subroutine sorted_i8number(x,isize,n) - - - Returns the number of sorted elements - - -.. c:function:: sorted_inumber: - - - File : :file:`utils/sort.irp.f_template_261` - - .. code:: fortran - - subroutine sorted_inumber(x,isize,n) - - - Returns the number of sorted elements - - -.. c:function:: sorted_number: - - - File : :file:`utils/sort.irp.f_template_261` - - .. code:: fortran - - subroutine sorted_number(x,isize,n) - - - Returns the number of sorted elements - - -.. c:function:: svd: - - - File : :file:`utils/linear_algebra.irp.f` - - .. code:: fortran - - subroutine svd(A,LDA,U,LDU,D,Vt,LDVt,m,n) - - - Compute A = U.D.Vt - - LDx : leftmost dimension of x - - Dimsneion of A is m x n - - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`mo_as_svd_vectors_of_mo_matrix` - * :c:func:`mo_as_svd_vectors_of_mo_matrix_eig` - * :c:func:`ortho_canonical` - * :c:func:`ortho_lowdin` - * :c:data:`s_half` - * :c:data:`s_half_inv` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`dgesvd` - - -.. c:function:: total_memory: - - - File : :file:`utils/memory.irp.f` - - .. code:: fortran - - subroutine total_memory(value) - - - Returns the current used memory in gigabytes used by the current process. - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`print_memory_usage` - - -.. c:function:: u_dot_u: - - - File : :file:`utils/util.irp.f` - - .. code:: fortran - - double precision function u_dot_u(u,sze) - - - Compute - - -.. c:function:: u_dot_v: - - - File : :file:`utils/util.irp.f` - - .. code:: fortran - - double precision function u_dot_v(u,v,sze) - - - Compute - - -.. c:function:: wall_time: - - - File : :file:`utils/util.irp.f` - - .. code:: fortran - - subroutine wall_time(t) - - - The equivalent of cpu_time, but for the wall time. - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`add_integrals_to_map` - * :c:func:`add_integrals_to_map_erf` - * :c:func:`add_integrals_to_map_no_exit_34` - * :c:func:`add_integrals_to_map_three_indices` - * :c:data:`ao_pseudo_integrals_local` - * :c:data:`ao_pseudo_integrals_non_local` - * :c:data:`ao_two_e_integrals_erf_in_map` - * :c:data:`ao_two_e_integrals_in_map` - * :c:func:`davidson_converged` - * :c:func:`davidson_diag_hjj_sjj` - * :c:data:`output_wall_time_0` - * :c:func:`pt2_collector` - * :c:func:`run_pt2_slave` - * :c:func:`run_slave_main` - * :c:func:`write_time` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`system_clock` - - -.. c:function:: write_git_log: - - - File : :file:`utils/util.irp.f` - - .. code:: fortran - - subroutine write_git_log(iunit) - - - Write the last git commit in file iunit. - diff --git a/docs/source/modules/zmq.rst b/docs/source/modules/zmq.rst deleted file mode 100644 index 92a2fe6a..00000000 --- a/docs/source/modules/zmq.rst +++ /dev/null @@ -1,1513 +0,0 @@ -.. _module_zmq: - -.. program:: zmq - -.. default-role:: option - -=== -zmq -=== - -Definition of |ZeroMQ| sockets and messages. - - - - - -Providers ---------- - -.. c:var:: is_zmq_slave - - - File : :file:`zmq/utils.irp.f` - - .. code:: fortran - - logical :: is_zmq_slave - - - If |true|, the current process is a |ZeroMQ| slave. - - - -.. c:var:: qp_run_address - - - File : :file:`zmq/utils.irp.f` - - .. code:: fortran - - character*(128) :: qp_run_address - integer :: zmq_port_start - - - Address of the qp_run socket - Example : tcp://130.120.229.139:12345 - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`zmq_socket_pull_tcp_address` - - -.. c:var:: zmq_context - - - File : :file:`zmq/utils.irp.f` - - .. code:: fortran - - integer(ZMQ_PTR) :: zmq_context - integer(omp_lock_kind) :: zmq_lock - - - Context for the ZeroMQ library - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_two_e_integrals_erf_in_map` - * :c:data:`ao_two_e_integrals_in_map` - - -.. c:var:: zmq_lock - - - File : :file:`zmq/utils.irp.f` - - .. code:: fortran - - integer(ZMQ_PTR) :: zmq_context - integer(omp_lock_kind) :: zmq_lock - - - Context for the ZeroMQ library - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_two_e_integrals_erf_in_map` - * :c:data:`ao_two_e_integrals_in_map` - - -.. c:var:: zmq_port_start - - - File : :file:`zmq/utils.irp.f` - - .. code:: fortran - - character*(128) :: qp_run_address - integer :: zmq_port_start - - - Address of the qp_run socket - Example : tcp://130.120.229.139:12345 - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`zmq_socket_pull_tcp_address` - - -.. c:var:: zmq_socket_pair_inproc_address - - - File : :file:`zmq/utils.irp.f` - - .. code:: fortran - - character*(128) :: zmq_socket_pull_tcp_address - character*(128) :: zmq_socket_pair_inproc_address - character*(128) :: zmq_socket_push_tcp_address - character*(128) :: zmq_socket_pull_inproc_address - character*(128) :: zmq_socket_push_inproc_address - character*(128) :: zmq_socket_sub_tcp_address - - - Socket which pulls the results (2) - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`qp_run_address` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_two_e_integrals_erf_in_map` - * :c:data:`ao_two_e_integrals_in_map` - - -.. c:var:: zmq_socket_pull_inproc_address - - - File : :file:`zmq/utils.irp.f` - - .. code:: fortran - - character*(128) :: zmq_socket_pull_tcp_address - character*(128) :: zmq_socket_pair_inproc_address - character*(128) :: zmq_socket_push_tcp_address - character*(128) :: zmq_socket_pull_inproc_address - character*(128) :: zmq_socket_push_inproc_address - character*(128) :: zmq_socket_sub_tcp_address - - - Socket which pulls the results (2) - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`qp_run_address` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_two_e_integrals_erf_in_map` - * :c:data:`ao_two_e_integrals_in_map` - - -.. c:var:: zmq_socket_pull_tcp_address - - - File : :file:`zmq/utils.irp.f` - - .. code:: fortran - - character*(128) :: zmq_socket_pull_tcp_address - character*(128) :: zmq_socket_pair_inproc_address - character*(128) :: zmq_socket_push_tcp_address - character*(128) :: zmq_socket_pull_inproc_address - character*(128) :: zmq_socket_push_inproc_address - character*(128) :: zmq_socket_sub_tcp_address - - - Socket which pulls the results (2) - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`qp_run_address` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_two_e_integrals_erf_in_map` - * :c:data:`ao_two_e_integrals_in_map` - - -.. c:var:: zmq_socket_push_inproc_address - - - File : :file:`zmq/utils.irp.f` - - .. code:: fortran - - character*(128) :: zmq_socket_pull_tcp_address - character*(128) :: zmq_socket_pair_inproc_address - character*(128) :: zmq_socket_push_tcp_address - character*(128) :: zmq_socket_pull_inproc_address - character*(128) :: zmq_socket_push_inproc_address - character*(128) :: zmq_socket_sub_tcp_address - - - Socket which pulls the results (2) - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`qp_run_address` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_two_e_integrals_erf_in_map` - * :c:data:`ao_two_e_integrals_in_map` - - -.. c:var:: zmq_socket_push_tcp_address - - - File : :file:`zmq/utils.irp.f` - - .. code:: fortran - - character*(128) :: zmq_socket_pull_tcp_address - character*(128) :: zmq_socket_pair_inproc_address - character*(128) :: zmq_socket_push_tcp_address - character*(128) :: zmq_socket_pull_inproc_address - character*(128) :: zmq_socket_push_inproc_address - character*(128) :: zmq_socket_sub_tcp_address - - - Socket which pulls the results (2) - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`qp_run_address` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_two_e_integrals_erf_in_map` - * :c:data:`ao_two_e_integrals_in_map` - - -.. c:var:: zmq_socket_sub_tcp_address - - - File : :file:`zmq/utils.irp.f` - - .. code:: fortran - - character*(128) :: zmq_socket_pull_tcp_address - character*(128) :: zmq_socket_pair_inproc_address - character*(128) :: zmq_socket_push_tcp_address - character*(128) :: zmq_socket_pull_inproc_address - character*(128) :: zmq_socket_push_inproc_address - character*(128) :: zmq_socket_sub_tcp_address - - - Socket which pulls the results (2) - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`qp_run_address` - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_two_e_integrals_erf_in_map` - * :c:data:`ao_two_e_integrals_in_map` - - -.. c:var:: zmq_state - - - File : :file:`zmq/utils.irp.f` - - .. code:: fortran - - character*(128) :: zmq_state - - - Threads executing work through the ZeroMQ interface - - Needed by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_two_e_integrals_erf_in_map` - * :c:data:`ao_two_e_integrals_in_map` - - - -Subroutines / functions ------------------------ - -.. c:function:: add_task_to_taskserver: - - - File : :file:`zmq/utils.irp.f` - - .. code:: fortran - - integer function add_task_to_taskserver(zmq_to_qp_run_socket,task) - - - Get a task from the task server - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`zmq_state` - - -.. c:function:: connect_to_taskserver: - - - File : :file:`zmq/utils.irp.f` - - .. code:: fortran - - integer function connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) - - - Connect to the task server and obtain the worker ID - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`zmq_state` - - -.. c:function:: disconnect_from_taskserver: - - - File : :file:`zmq/utils.irp.f` - - .. code:: fortran - - integer function disconnect_from_taskserver(zmq_to_qp_run_socket, worker_id) - - - Disconnect from the task server - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`zmq_state` - - -.. c:function:: disconnect_from_taskserver_state: - - - File : :file:`zmq/utils.irp.f` - - .. code:: fortran - - integer function disconnect_from_taskserver_state(zmq_to_qp_run_socket, worker_id, state) - - - Disconnect from the task server - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`zmq_state` - - -.. c:function:: end_parallel_job: - - - File : :file:`zmq/utils.irp.f` - - .. code:: fortran - - subroutine end_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,name_in) - - - End a new parallel job with name 'name'. The slave tasks execute subroutine 'slave' - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`zmq_state` - * :c:data:`zmq_context` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_two_e_integrals_erf_in_map` - * :c:data:`ao_two_e_integrals_in_map` - * :c:func:`h_s2_u_0_nstates_zmq` - * :c:func:`zmq_pt2` - * :c:func:`zmq_selection` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`end_zmq_pull_socket` - * :c:func:`end_zmq_to_qp_run_socket` - * :c:func:`lowercase` - * :c:func:`omp_set_lock` - * :c:func:`omp_unset_lock` - * :c:func:`sleep` - - -.. c:function:: end_zmq_pair_socket: - - - File : :file:`zmq/utils.irp.f` - - .. code:: fortran - - subroutine end_zmq_pair_socket(zmq_socket_pair) - - - Terminate socket on which the results are sent. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`zmq_context` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`omp_set_lock` - * :c:func:`omp_unset_lock` - - -.. c:function:: end_zmq_pull_socket: - - - File : :file:`zmq/utils.irp.f` - - .. code:: fortran - - subroutine end_zmq_pull_socket(zmq_socket_pull) - - - Terminate socket on which the results are sent. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`zmq_context` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`end_parallel_job` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`omp_set_lock` - * :c:func:`omp_unset_lock` - - -.. c:function:: end_zmq_push_socket: - - - File : :file:`zmq/utils.irp.f` - - .. code:: fortran - - subroutine end_zmq_push_socket(zmq_socket_push,thread) - - - Terminate socket on which the results are sent. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`zmq_context` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`ao_two_e_integrals_erf_in_map_slave` - * :c:func:`ao_two_e_integrals_in_map_slave` - * :c:func:`davidson_run_slave` - * :c:func:`run_pt2_slave` - * :c:func:`run_selection_slave` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`omp_set_lock` - * :c:func:`omp_unset_lock` - - -.. c:function:: end_zmq_sub_socket: - - - File : :file:`zmq/utils.irp.f` - - .. code:: fortran - - subroutine end_zmq_sub_socket(zmq_socket_sub) - - - Terminate socket on which the results are sent. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`zmq_context` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`wait_for_next_state` - * :c:func:`wait_for_state` - * :c:func:`wait_for_states` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`omp_set_lock` - * :c:func:`omp_unset_lock` - - -.. c:function:: end_zmq_to_qp_run_socket: - - - File : :file:`zmq/utils.irp.f` - - .. code:: fortran - - subroutine end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) - - - Terminate the socket from the application to qp_run - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`ao_two_e_integrals_erf_in_map_collector` - * :c:func:`ao_two_e_integrals_erf_in_map_slave` - * :c:func:`ao_two_e_integrals_in_map_collector` - * :c:func:`ao_two_e_integrals_in_map_slave` - * :c:func:`davidson_run_slave` - * :c:func:`end_parallel_job` - * :c:func:`pt2_collector` - * :c:func:`run_pt2_slave` - * :c:func:`run_selection_slave` - * :c:func:`selection_collector` - - -.. c:function:: get_task_from_taskserver: - - - File : :file:`zmq/utils.irp.f` - - .. code:: fortran - - integer function get_task_from_taskserver(zmq_to_qp_run_socket,worker_id,task_id,task) - - - Get a task from the task server - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`zmq_state` - - -.. c:function:: get_tasks_from_taskserver: - - - File : :file:`zmq/utils.irp.f` - - .. code:: fortran - - integer function get_tasks_from_taskserver(zmq_to_qp_run_socket,worker_id,task_id,task,n_tasks) - - - Get multiple tasks from the task server - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`zmq_state` - - -.. c:function:: new_parallel_job: - - - File : :file:`zmq/utils.irp.f` - - .. code:: fortran - - subroutine new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,name_in) - - - Start a new parallel job with name 'name'. The slave tasks execute subroutine 'slave' - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`zmq_state` - * :c:data:`zmq_socket_pull_tcp_address` - * :c:data:`zmq_context` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:data:`ao_two_e_integrals_erf_in_map` - * :c:data:`ao_two_e_integrals_in_map` - * :c:func:`h_s2_u_0_nstates_zmq` - * :c:func:`zmq_pt2` - * :c:func:`zmq_selection` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`lowercase` - * :c:func:`omp_set_lock` - * :c:func:`omp_unset_lock` - - -.. c:function:: new_zmq_pair_socket: - - - File : :file:`zmq/utils.irp.f` - - .. code:: fortran - - function new_zmq_pair_socket(bind) - - - Socket on which the collector and the main communicate - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`zmq_socket_pull_tcp_address` - * :c:data:`zmq_context` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`omp_set_lock` - * :c:func:`omp_unset_lock` - - -.. c:function:: new_zmq_pull_socket: - - - File : :file:`zmq/utils.irp.f` - - .. code:: fortran - - function new_zmq_pull_socket() - - - Socket on which the results are sent. If thread is 1, use inproc - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`qp_run_address` - * :c:data:`zmq_socket_pull_tcp_address` - * :c:data:`zmq_context` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`omp_set_lock` - * :c:func:`omp_unset_lock` - * :c:func:`sleep` - - -.. c:function:: new_zmq_push_socket: - - - File : :file:`zmq/utils.irp.f` - - .. code:: fortran - - function new_zmq_push_socket(thread) - - - Socket on which the results are sent. If thread is 1, use inproc - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`zmq_socket_pull_tcp_address` - * :c:data:`zmq_context` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`omp_set_lock` - * :c:func:`omp_unset_lock` - - -.. c:function:: new_zmq_sub_socket: - - - File : :file:`zmq/utils.irp.f` - - .. code:: fortran - - function new_zmq_sub_socket() - - - Socket to read the state published by the Task server - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`zmq_socket_pull_tcp_address` - * :c:data:`zmq_context` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`omp_set_lock` - * :c:func:`omp_unset_lock` - - -.. c:function:: new_zmq_to_qp_run_socket: - - - File : :file:`zmq/utils.irp.f` - - .. code:: fortran - - function new_zmq_to_qp_run_socket() - - - Socket on which the qp_run process replies - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`qp_run_address` - * :c:data:`zmq_context` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`omp_set_lock` - * :c:func:`omp_unset_lock` - - -.. c:function:: reset_zmq_addresses: - - - File : :file:`zmq/utils.irp.f` - - .. code:: fortran - - subroutine reset_zmq_addresses - - - Socket which pulls the results (2) - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`qp_run_address` - * :c:data:`zmq_socket_pull_tcp_address` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`switch_qp_run_to_master` - - -.. c:function:: switch_qp_run_to_master: - - - File : :file:`zmq/utils.irp.f` - - .. code:: fortran - - subroutine switch_qp_run_to_master - - - Address of the master qp_run socket - Example : tcp://130.120.229.139:12345 - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`is_zmq_slave` - * :c:data:`qp_run_address` - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`run_slave_cipsi` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`getenv` - * :c:func:`reset_zmq_addresses` - - -.. c:function:: task_done_to_taskserver: - - - File : :file:`zmq/utils.irp.f` - - .. code:: fortran - - integer function task_done_to_taskserver(zmq_to_qp_run_socket, worker_id, task_id) - - - Get a task from the task server - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`zmq_state` - - -.. c:function:: tasks_done_to_taskserver: - - - File : :file:`zmq/utils.irp.f` - - .. code:: fortran - - integer function tasks_done_to_taskserver(zmq_to_qp_run_socket, worker_id, task_id, n_tasks) - - - Get a task from the task server - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`zmq_state` - - -.. c:function:: wait_for_next_state: - - - File : :file:`zmq/utils.irp.f` - - .. code:: fortran - - subroutine wait_for_next_state(state) - - - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`end_zmq_sub_socket` - - -.. c:function:: wait_for_state: - - - File : :file:`zmq/utils.irp.f` - - .. code:: fortran - - subroutine wait_for_state(state_wait,state) - - - Wait for the ZMQ state to be ready - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`end_zmq_sub_socket` - - -.. c:function:: wait_for_states: - - - File : :file:`zmq/utils.irp.f` - - .. code:: fortran - - subroutine wait_for_states(state_wait,state,n) - - - Wait for the ZMQ state to be ready - - Called by: - - .. hlist:: - :columns: 3 - - * :c:func:`run_slave_main` - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`end_zmq_sub_socket` - - -.. c:function:: zmq_abort: - - - File : :file:`zmq/utils.irp.f` - - .. code:: fortran - - integer function zmq_abort(zmq_to_qp_run_socket) - - - Aborts a running parallel computation - - Calls: - - .. hlist:: - :columns: 3 - - * :c:func:`sleep` - - -.. c:function:: zmq_delete_task: - - - File : :file:`zmq/utils.irp.f` - - .. code:: fortran - - integer function zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id,more) - - - When a task is done, it has to be removed from the list of tasks on the qp_run - queue. This guarantees that the results have been received in the pull. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`zmq_state` - - -.. c:function:: zmq_delete_tasks: - - - File : :file:`zmq/utils.irp.f` - - .. code:: fortran - - integer function zmq_delete_tasks(zmq_to_qp_run_socket,zmq_socket_pull,task_id,n_tasks,more) - - - When a task is done, it has to be removed from the list of tasks on the qp_run - queue. This guarantees that the results have been received in the pull. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`zmq_state` - - -.. c:function:: zmq_delete_tasks_async_recv: - - - File : :file:`zmq/utils.irp.f` - - .. code:: fortran - - integer function zmq_delete_tasks_async_recv(zmq_to_qp_run_socket,zmq_socket_pull,task_id,n_tasks,more) - - - When a task is done, it has to be removed from the list of tasks on the qp_run - queue. This guarantees that the results have been received in the pull. - - -.. c:function:: zmq_delete_tasks_async_send: - - - File : :file:`zmq/utils.irp.f` - - .. code:: fortran - - integer function zmq_delete_tasks_async_send(zmq_to_qp_run_socket,zmq_socket_pull,task_id,n_tasks,more) - - - When a task is done, it has to be removed from the list of tasks on the qp_run - queue. This guarantees that the results have been received in the pull. - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`zmq_state` - - -.. c:function:: zmq_get8_dvector: - - - File : :file:`zmq/put_get.irp.f` - - .. code:: fortran - - integer function zmq_get8_dvector(zmq_to_qp_run_socket, worker_id, name, x, size_x) - - - Get a float vector from the qp_run scheduler - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`zmq_state` - * :c:data:`mpi_master` - - -.. c:function:: zmq_get8_ivector: - - - File : :file:`zmq/put_get.irp.f` - - .. code:: fortran - - integer function zmq_get8_ivector(zmq_to_qp_run_socket, worker_id, name, x, size_x) - - - Get a vector of integers from the qp_run scheduler - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`zmq_state` - * :c:data:`mpi_master` - - -.. c:function:: zmq_get_dmatrix: - - - File : :file:`zmq/put_get.irp.f` - - .. code:: fortran - - integer function zmq_get_dmatrix(zmq_to_qp_run_socket, worker_id, name, x, size_x1, size_x2, sze) - - - Get a float vector from the qp_run scheduler - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`zmq_state` - * :c:data:`mpi_master` - - -.. c:function:: zmq_get_dvector: - - - File : :file:`zmq/put_get.irp.f` - - .. code:: fortran - - integer function zmq_get_dvector(zmq_to_qp_run_socket, worker_id, name, x, size_x) - - - Get a float vector from the qp_run scheduler - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`zmq_state` - * :c:data:`mpi_master` - - -.. c:function:: zmq_get_i8matrix: - - - File : :file:`zmq/put_get.irp.f` - - .. code:: fortran - - integer function zmq_get_i8matrix(zmq_to_qp_run_socket, worker_id, name, x, size_x1, size_x2, sze) - - - Get a float vector from the qp_run scheduler - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`zmq_state` - * :c:data:`mpi_master` - - -.. c:function:: zmq_get_imatrix: - - - File : :file:`zmq/put_get.irp.f` - - .. code:: fortran - - integer function zmq_get_imatrix(zmq_to_qp_run_socket, worker_id, name, x, size_x1, size_x2, sze) - - - Get a float vector from the qp_run scheduler - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`zmq_state` - * :c:data:`mpi_master` - - -.. c:function:: zmq_get_int: - - - File : :file:`zmq/put_get.irp.f` - - .. code:: fortran - - integer function zmq_get_int(zmq_to_qp_run_socket, worker_id, name, x) - - - Get a vector of integers from the qp_run scheduler - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`zmq_state` - * :c:data:`mpi_master` - - -.. c:function:: zmq_get_int_nompi: - - - File : :file:`zmq/put_get.irp.f` - - .. code:: fortran - - integer function zmq_get_int_nompi(zmq_to_qp_run_socket, worker_id, name, x) - - - Get a vector of integers from the qp_run scheduler - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`zmq_state` - - -.. c:function:: zmq_get_ivector: - - - File : :file:`zmq/put_get.irp.f` - - .. code:: fortran - - integer function zmq_get_ivector(zmq_to_qp_run_socket, worker_id, name, x, size_x) - - - Get a vector of integers from the qp_run scheduler - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`zmq_state` - * :c:data:`mpi_master` - - -.. c:function:: zmq_port: - - - File : :file:`zmq/utils.irp.f` - - .. code:: fortran - - function zmq_port(ishift) - - - Return the value of the ZMQ port from the corresponding integer - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`qp_run_address` - - -.. c:function:: zmq_put8_dvector: - - - File : :file:`zmq/put_get.irp.f` - - .. code:: fortran - - integer function zmq_put8_dvector(zmq_to_qp_run_socket, worker_id, name, x, size_x) - - - Put a float vector on the qp_run scheduler - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`zmq_state` - - -.. c:function:: zmq_put8_ivector: - - - File : :file:`zmq/put_get.irp.f` - - .. code:: fortran - - integer function zmq_put8_ivector(zmq_to_qp_run_socket, worker_id, name, x, size_x) - - - Put a vector of integers on the qp_run scheduler - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`zmq_state` - - -.. c:function:: zmq_put_dmatrix: - - - File : :file:`zmq/put_get.irp.f` - - .. code:: fortran - - integer function zmq_put_dmatrix(zmq_to_qp_run_socket, worker_id, name, x, size_x1, size_x2, sze) - - - Put a float vector on the qp_run scheduler - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`zmq_state` - - -.. c:function:: zmq_put_dvector: - - - File : :file:`zmq/put_get.irp.f` - - .. code:: fortran - - integer function zmq_put_dvector(zmq_to_qp_run_socket, worker_id, name, x, size_x) - - - Put a float vector on the qp_run scheduler - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`zmq_state` - - -.. c:function:: zmq_put_i8matrix: - - - File : :file:`zmq/put_get.irp.f` - - .. code:: fortran - - integer function zmq_put_i8matrix(zmq_to_qp_run_socket, worker_id, name, x, size_x1, size_x2, sze) - - - Put a float vector on the qp_run scheduler - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`zmq_state` - - -.. c:function:: zmq_put_imatrix: - - - File : :file:`zmq/put_get.irp.f` - - .. code:: fortran - - integer function zmq_put_imatrix(zmq_to_qp_run_socket, worker_id, name, x, size_x1, size_x2, sze) - - - Put a float vector on the qp_run scheduler - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`zmq_state` - - -.. c:function:: zmq_put_int: - - - File : :file:`zmq/put_get.irp.f` - - .. code:: fortran - - integer function zmq_put_int(zmq_to_qp_run_socket, worker_id, name, x) - - - Put a vector of integers on the qp_run scheduler - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`zmq_state` - - -.. c:function:: zmq_put_ivector: - - - File : :file:`zmq/put_get.irp.f` - - .. code:: fortran - - integer function zmq_put_ivector(zmq_to_qp_run_socket, worker_id, name, x, size_x) - - - Put a vector of integers on the qp_run scheduler - - Needs: - - .. hlist:: - :columns: 3 - - * :c:data:`zmq_state` - - -.. c:function:: zmq_set_running: - - - File : :file:`zmq/utils.irp.f` - - .. code:: fortran - - integer function zmq_set_running(zmq_to_qp_run_socket) - - - Set the job to Running in QP-run - diff --git a/docs/source/programmers_guide/conventions.rst b/docs/source/programmers_guide/conventions.rst index ecd6d6b0..33fd810a 100644 --- a/docs/source/programmers_guide/conventions.rst +++ b/docs/source/programmers_guide/conventions.rst @@ -107,7 +107,7 @@ Only standard Fortran is allowed : Intel or GNU extensions are forbidden. The name of a program should be the same as the name of the file. For example, for the :ref:`fci` program, we have -.. code-block:: fortan +.. code-block:: fortran program fci diff --git a/docs/source/programmers_guide/ezfio.rst b/docs/source/programmers_guide/ezfio.rst index e96883bb..1eece851 100644 --- a/docs/source/programmers_guide/ezfio.rst +++ b/docs/source/programmers_guide/ezfio.rst @@ -8,7 +8,7 @@ EZFIO.cfg The simplest way to add control parameters in the |EZFIO| directory is to create a :file:`EZFIO.cfg` file in the module. An example can be found in existing modules -such as :ref:`hartree_fock`:: +such as :ref:`module_hartree_fock`:: [max_dim_diis] type: integer @@ -92,7 +92,7 @@ Optional It is possible to directly add to the current module |EZFIO| configuration files, named with the ``.ezfio_config`` suffix. An example is in the -:ref:`bitmask` module. +:ref:`module_bitmask` module. .. code:: text diff --git a/docs/source/programmers_guide/index_providers.rst b/docs/source/programmers_guide/index_providers.rst index 1b296fff..c9d65302 100644 --- a/docs/source/programmers_guide/index_providers.rst +++ b/docs/source/programmers_guide/index_providers.rst @@ -226,7 +226,6 @@ Index of Providers * :c:data:`ezfio_work_dir` * :c:data:`fact_inv` * :c:data:`file_lock` -* :c:data:`fill_h_apply_buffer_selection` * :c:data:`final_grid_points` * :c:data:`final_weight_at_r` * :c:data:`final_weight_at_r_vector` @@ -606,7 +605,6 @@ Index of Providers * :c:data:`psi_selectors_coef_transp` * :c:data:`psi_selectors_diag_h_mat` * :c:data:`psi_selectors_size` -* :c:data:`pt2_collector` * :c:data:`pt2_cw` * :c:data:`pt2_e0_denominator` * :c:data:`pt2_f` @@ -907,6 +905,7 @@ Index of Subroutines/Functions * :c:func:`fcidump` * :c:func:`fill_buffer_double` * :c:func:`fill_h_apply_buffer_no_selection` +* :c:func:`fill_h_apply_buffer_selection` * :c:func:`filter_connected` * :c:func:`filter_connected_i_h_psi0` * :c:func:`filter_not_connected` @@ -1198,6 +1197,7 @@ Index of Subroutines/Functions * :c:func:`provide_all_mo_integrals_erf` * :c:func:`provide_everything` * :c:func:`pt2` +* :c:func:`pt2_collector` * :c:func:`pt2_dummy` * :c:func:`pt2_epstein_nesbet` * :c:func:`pt2_epstein_nesbet_2x2` diff --git a/docs/source/programs/cis.rst b/docs/source/programs/cis.rst index ffbadf5f..4f496254 100644 --- a/docs/source/programs/cis.rst +++ b/docs/source/programs/cis.rst @@ -20,25 +20,22 @@ cis This program can be useful in many cases: - Ground state calculation - ------------------------ + 1. Ground state calculation - To be sure to have the lowest |SCF| solution, perform an :ref:`scf` - (see the :ref:`hartree_fock` module), then a :ref:`cis`, save - the natural orbitals (see :ref:`save_natorb`) and re-run an - :ref:`scf` optimization from this |MO| guess. + To be sure to have the lowest |SCF| solution, perform an :ref:`scf` + (see the :ref:`module_hartree_fock` module), then a :ref:`cis`, save the + natural orbitals (see :ref:`save_natorb`) and re-run an :ref:`scf` + optimization from this |MO| guess. - Excited states calculations - --------------------------- + 2. Excited states calculations - The lowest excited states are much likely to be dominated by - single-excitations. Therefore, running a :ref:`cis` will save - the `n_states` lowest states within the |CIS| space in the |EZFIO| - directory, which can afterwards be used as guess wave functions for - a further multi-state |FCI| calculation if :option:`determinants read_wf` - is set to |true| before running the :ref:`fci` - executable. + The lowest excited states are much likely to be dominated by + single-excitations. Therefore, running a :ref:`cis` will save the + `n_states` lowest states within the |CIS| space in the |EZFIO| + directory, which can afterwards be used as guess wave functions for + a further multi-state |FCI| calculation if :option:`determinants + read_wf` is set to |true| before running the :ref:`fci` executable. If :option:`determinants s2_eig` is set to |true|, the |CIS| diff --git a/docs/source/programs/cisd.rst b/docs/source/programs/cisd.rst index 8208dd06..21da9b98 100644 --- a/docs/source/programs/cisd.rst +++ b/docs/source/programs/cisd.rst @@ -50,6 +50,7 @@ cisd * "act" orbitals where an electron can be either excited from or to * "del" orbitals which will be never occupied + Needs: diff --git a/docs/source/programs/fci.rst b/docs/source/programs/fci.rst index f4b8b268..5ebd7da9 100644 --- a/docs/source/programs/fci.rst +++ b/docs/source/programs/fci.rst @@ -21,7 +21,7 @@ fci conditions: * number of Slater determinants > :option:`determinants n_det_max` - * |PT2| < :option:`perturbation pt2_max` + * abs(|PT2|) less than :option:`perturbation pt2_max` The following other options can be of interest: @@ -38,7 +38,7 @@ fci :option:`determinants expected_s2`. For excited states calculations, it is recommended to start with - :ref:`.cis.` or :ref:`.cisd.` guess wave functions, eventually in + :ref:`cis` or :ref:`cisd` guess wave functions, eventually in a restricted set of |MOs|, and to set :option:`determinants s2_eig` to |true|. diff --git a/docs/source/programs/molden.rst b/docs/source/programs/molden.rst index 23830392..9611bac0 100644 --- a/docs/source/programs/molden.rst +++ b/docs/source/programs/molden.rst @@ -9,7 +9,7 @@ molden - Produce a Molden file + Produces a Molden file Needs: diff --git a/docs/source/programs/write_integrals_erf.rst b/docs/source/programs/write_integrals_erf.rst index b940e8b4..43cf853d 100644 --- a/docs/source/programs/write_integrals_erf.rst +++ b/docs/source/programs/write_integrals_erf.rst @@ -9,7 +9,8 @@ write_integrals_erf - Saves the two-electron integrals with the :math:`erf(\mu r_{12})/r_{12}` oprerator into the EZFIO folder + Saves the two-electron integrals with the $erf(\mu r_{12})/r_{12}$ + oprerator into the EZFIO directory. Needs: diff --git a/docs/source/users_guide/interfaces.rst b/docs/source/users_guide/interfaces.rst index c00b165e..dc443346 100644 --- a/docs/source/users_guide/interfaces.rst +++ b/docs/source/users_guide/interfaces.rst @@ -15,7 +15,7 @@ A few interfaces to external codes are available. |qp| -> \* ---------- -`Molden`_ +`Molden `_ 3D plots of Molecular Orbitals FCIDUMP diff --git a/docs/source/users_guide/qp_reset.rst b/docs/source/users_guide/qp_reset.rst new file mode 100644 index 00000000..c92f2791 --- /dev/null +++ b/docs/source/users_guide/qp_reset.rst @@ -0,0 +1,32 @@ +.. _qp_reset: + +======== +qp_reset +======== + +.. program:: qp_reset + +This command resets parts of the |EZFIO| directory. + + +Usage +----- + +.. code:: bash + + qp_reset [-adhm] EZFIO_DIR + +.. option:: -a, --all + + Reset to the state in which the directory is after after running :ref:`qp_create_ezfio`. + +.. option:: -d, --dets + + Deletes the determinants and CI coefficients. + +.. option:: -m, --mos + + Deletes the |MOs|, and consequently the determinants and CI coefficients. + + + diff --git a/docs/source/users_guide/qpsh.rst b/docs/source/users_guide/qpsh.rst index 4cf1a612..7a1a874c 100644 --- a/docs/source/users_guide/qpsh.rst +++ b/docs/source/users_guide/qpsh.rst @@ -95,7 +95,7 @@ Running programs qp (run|srun|mpirun) [options] - Runs :ref:`qp_run`, :ref:`qp_srun`, or :ref:`qp_mpirun` using the current + Runs :ref:`qp_run`, :command:`qp_srun`, or :command:`qp_mpirun` using the current |EZFIO| directory. .. option:: stop diff --git a/docs/source/users_guide/quickstart.rst b/docs/source/users_guide/quickstart.rst index 2c04cbcb..d2de32c9 100644 --- a/docs/source/users_guide/quickstart.rst +++ b/docs/source/users_guide/quickstart.rst @@ -74,7 +74,8 @@ The expected energy is ``-92.827856698`` au. .. seealso:: - The documentation of the :ref:`hartree_fock` module and that of the :c:func:`scf` program. + The documentation of the :ref:`module_hartree_fock` module and that of the + :ref:`scf` program. This creates the |MOs| in the |EZFIO| database that will be used to perform any other post-SCF method. The |qp| does not handle symmetry and @@ -138,7 +139,7 @@ The estimated |FCI| energy of HCN is ``-93.0501`` au. .. seealso:: - The documentation of the :ref:`fci` module and that of the :c:func:`fci` program. + The documentation of the :ref:`module_fci` module and that of the :ref:`fci` program. --------------------------- diff --git a/man/cis.1 b/man/cis.1 index 07e3260b..7ecc6ace 100644 --- a/man/cis.1 +++ b/man/cis.1 @@ -1,6 +1,6 @@ .\" Man page generated from reStructuredText. . -.TH "CIS" "1" "Jan 25, 2019" "2.0" "Quantum Package" +.TH "CIS" "1" "Jan 29, 2019" "2.0" "Quantum Package" .SH NAME cis \- | Quantum Package > . @@ -40,19 +40,24 @@ Disregarding spatial symmetry, it computes the \fIn_states\fP lowest eigenstates of that CI matrix. (see \fBdeterminants n_states\fP) .sp This program can be useful in many cases: +.INDENT 0.0 +.IP 1. 3 +Ground state calculation .sp To be sure to have the lowest SCF solution, perform an scf -(see the hartree_fock module), then a \fI\%cis\fP, save -the natural orbitals (see save_natorb) and re\-run an -scf optimization from this MO guess. +(see the module_hartree_fock module), then a \fI\%cis\fP, save the +natural orbitals (see save_natorb) and re\-run an scf +optimization from this MO guess. +.IP 2. 3 +Excited states calculations .sp The lowest excited states are much likely to be dominated by -single\-excitations. Therefore, running a \fI\%cis\fP will save -the \fIn_states\fP lowest states within the CIS space in the \fI\%EZFIO\fP +single\-excitations. Therefore, running a \fI\%cis\fP will save the +\fIn_states\fP lowest states within the CIS space in the \fI\%EZFIO\fP directory, which can afterwards be used as guess wave functions for -a further multi\-state FCI calculation if \fBdeterminants read_wf\fP -is set to \fBtrue\fP before running the fci -executable. +a further multi\-state FCI calculation if \fBdeterminants +read_wf\fP is set to \fBtrue\fP before running the fci executable. +.UNINDENT .sp If \fBdeterminants s2_eig\fP is set to \fBtrue\fP, the CIS will only retain states having the expected \ewidehat{S^2} value (see diff --git a/man/cisd.1 b/man/cisd.1 index 79bb7ae1..7a962b7c 100644 --- a/man/cisd.1 +++ b/man/cisd.1 @@ -1,6 +1,6 @@ .\" Man page generated from reStructuredText. . -.TH "CISD" "1" "Jan 25, 2019" "2.0" "Quantum Package" +.TH "CISD" "1" "Jan 29, 2019" "2.0" "Quantum Package" .SH NAME cisd \- | Quantum Package > . diff --git a/man/configure.1 b/man/configure.1 index 402f4cff..2bd704ed 100644 --- a/man/configure.1 +++ b/man/configure.1 @@ -1,6 +1,6 @@ .\" Man page generated from reStructuredText. . -.TH "CONFIGURE" "1" "Jan 25, 2019" "2.0" "Quantum Package" +.TH "CONFIGURE" "1" "Jan 29, 2019" "2.0" "Quantum Package" .SH NAME configure \- | Quantum Package > . diff --git a/man/diagonalize_h.1 b/man/diagonalize_h.1 index 0579b2f0..be760d5f 100644 --- a/man/diagonalize_h.1 +++ b/man/diagonalize_h.1 @@ -1,6 +1,6 @@ .\" Man page generated from reStructuredText. . -.TH "DIAGONALIZE_H" "1" "Jan 25, 2019" "2.0" "Quantum Package" +.TH "DIAGONALIZE_H" "1" "Jan 29, 2019" "2.0" "Quantum Package" .SH NAME diagonalize_h \- | Quantum Package > . diff --git a/man/excited_states.1 b/man/excited_states.1 index c35acce8..f96ab6f2 100644 --- a/man/excited_states.1 +++ b/man/excited_states.1 @@ -1,6 +1,6 @@ .\" Man page generated from reStructuredText. . -.TH "EXCITED_STATES" "1" "Jan 25, 2019" "2.0" "Quantum Package" +.TH "EXCITED_STATES" "1" "Jan 29, 2019" "2.0" "Quantum Package" .SH NAME excited_states \- | Quantum Package > . diff --git a/man/fci.1 b/man/fci.1 index 0121e2ae..97975d6a 100644 --- a/man/fci.1 +++ b/man/fci.1 @@ -1,6 +1,6 @@ .\" Man page generated from reStructuredText. . -.TH "FCI" "1" "Jan 25, 2019" "2.0" "Quantum Package" +.TH "FCI" "1" "Jan 29, 2019" "2.0" "Quantum Package" .SH NAME fci \- | Quantum Package > . @@ -46,7 +46,7 @@ conditions: .IP \(bu 2 number of Slater determinants > \fBdeterminants n_det_max\fP .IP \(bu 2 -PT2 < \fBperturbation pt2_max\fP +abs(PT2) less than \fBperturbation pt2_max\fP .UNINDENT .sp The following other options can be of interest: @@ -66,7 +66,7 @@ function with an \ewidehat{S^2} value corresponding to .UNINDENT .sp For excited states calculations, it is recommended to start with -\&.cis. or \&.cisd. guess wave functions, eventually in +cis or cisd guess wave functions, eventually in a restricted set of MOs, and to set \fBdeterminants s2_eig\fP to \fBtrue\fP\&. .sp diff --git a/man/fcidump.1 b/man/fcidump.1 index 6df57772..c63f86f0 100644 --- a/man/fcidump.1 +++ b/man/fcidump.1 @@ -1,6 +1,6 @@ .\" Man page generated from reStructuredText. . -.TH "FCIDUMP" "1" "Jan 25, 2019" "2.0" "Quantum Package" +.TH "FCIDUMP" "1" "Jan 29, 2019" "2.0" "Quantum Package" .SH NAME fcidump \- | Quantum Package > . diff --git a/man/four_idx_transform.1 b/man/four_idx_transform.1 index cc610f5a..43bc294a 100644 --- a/man/four_idx_transform.1 +++ b/man/four_idx_transform.1 @@ -1,6 +1,6 @@ .\" Man page generated from reStructuredText. . -.TH "FOUR_IDX_TRANSFORM" "1" "Jan 25, 2019" "2.0" "Quantum Package" +.TH "FOUR_IDX_TRANSFORM" "1" "Jan 29, 2019" "2.0" "Quantum Package" .SH NAME four_idx_transform \- | Quantum Package > . diff --git a/man/interfaces.1 b/man/interfaces.1 index 6b61eb4e..f9cadd99 100644 --- a/man/interfaces.1 +++ b/man/interfaces.1 @@ -1,6 +1,6 @@ .\" Man page generated from reStructuredText. . -.TH "INTERFACES" "1" "Jan 25, 2019" "2.0" "Quantum Package" +.TH "INTERFACES" "1" "Jan 29, 2019" "2.0" "Quantum Package" .SH NAME interfaces \- | Quantum Package > . diff --git a/man/ks_scf.1 b/man/ks_scf.1 index e9eb6d53..00b42a45 100644 --- a/man/ks_scf.1 +++ b/man/ks_scf.1 @@ -1,6 +1,6 @@ .\" Man page generated from reStructuredText. . -.TH "KS_SCF" "1" "Jan 25, 2019" "2.0" "Quantum Package" +.TH "KS_SCF" "1" "Jan 29, 2019" "2.0" "Quantum Package" .SH NAME ks_scf \- | Quantum Package > . diff --git a/man/molden.1 b/man/molden.1 index 09ce8921..1ceae1ab 100644 --- a/man/molden.1 +++ b/man/molden.1 @@ -1,6 +1,6 @@ .\" Man page generated from reStructuredText. . -.TH "MOLDEN" "1" "Jan 25, 2019" "2.0" "Quantum Package" +.TH "MOLDEN" "1" "Jan 29, 2019" "2.0" "Quantum Package" .SH NAME molden \- | Quantum Package > . @@ -32,7 +32,7 @@ level margin: \\n[rst2man-indent\\n[rst2man-indent-level]] .. .INDENT 0.0 .INDENT 3.5 -Produce a Molden file +Produces a Molden file .sp Needs: .INDENT 0.0 diff --git a/man/natural_orbitals.1 b/man/natural_orbitals.1 index 8f8cf279..35b0980c 100644 --- a/man/natural_orbitals.1 +++ b/man/natural_orbitals.1 @@ -1,6 +1,6 @@ .\" Man page generated from reStructuredText. . -.TH "NATURAL_ORBITALS" "1" "Jan 25, 2019" "2.0" "Quantum Package" +.TH "NATURAL_ORBITALS" "1" "Jan 29, 2019" "2.0" "Quantum Package" .SH NAME natural_orbitals \- | Quantum Package > . diff --git a/man/plugins.1 b/man/plugins.1 index 8107c596..018cf648 100644 --- a/man/plugins.1 +++ b/man/plugins.1 @@ -1,6 +1,6 @@ .\" Man page generated from reStructuredText. . -.TH "PLUGINS" "1" "Jan 25, 2019" "2.0" "Quantum Package" +.TH "PLUGINS" "1" "Jan 29, 2019" "2.0" "Quantum Package" .SH NAME plugins \- | Quantum Package > . diff --git a/man/print_e_conv.1 b/man/print_e_conv.1 index 2df9cc2d..21a083f1 100644 --- a/man/print_e_conv.1 +++ b/man/print_e_conv.1 @@ -1,6 +1,6 @@ .\" Man page generated from reStructuredText. . -.TH "PRINT_E_CONV" "1" "Jan 25, 2019" "2.0" "Quantum Package" +.TH "PRINT_E_CONV" "1" "Jan 29, 2019" "2.0" "Quantum Package" .SH NAME print_e_conv \- | Quantum Package > . diff --git a/man/print_wf.1 b/man/print_wf.1 index e0278254..53c1dc26 100644 --- a/man/print_wf.1 +++ b/man/print_wf.1 @@ -1,6 +1,6 @@ .\" Man page generated from reStructuredText. . -.TH "PRINT_WF" "1" "Jan 25, 2019" "2.0" "Quantum Package" +.TH "PRINT_WF" "1" "Jan 29, 2019" "2.0" "Quantum Package" .SH NAME print_wf \- | Quantum Package > . diff --git a/man/printing.1 b/man/printing.1 index 2c9d32f1..b5ec89da 100644 --- a/man/printing.1 +++ b/man/printing.1 @@ -1,6 +1,6 @@ .\" Man page generated from reStructuredText. . -.TH "PRINTING" "1" "Jan 25, 2019" "2.0" "Quantum Package" +.TH "PRINTING" "1" "Jan 29, 2019" "2.0" "Quantum Package" .SH NAME printing \- | Quantum Package > . diff --git a/man/pt2.1 b/man/pt2.1 index 743cbfed..3c59e81d 100644 --- a/man/pt2.1 +++ b/man/pt2.1 @@ -1,6 +1,6 @@ .\" Man page generated from reStructuredText. . -.TH "PT2" "1" "Jan 25, 2019" "2.0" "Quantum Package" +.TH "PT2" "1" "Jan 29, 2019" "2.0" "Quantum Package" .SH NAME pt2 \- | Quantum Package > . diff --git a/man/qp_convert_output_to_ezfio.1 b/man/qp_convert_output_to_ezfio.1 index 250852fc..43c10485 100644 --- a/man/qp_convert_output_to_ezfio.1 +++ b/man/qp_convert_output_to_ezfio.1 @@ -1,6 +1,6 @@ .\" Man page generated from reStructuredText. . -.TH "QP_CONVERT_OUTPUT_TO_EZFIO" "1" "Jan 25, 2019" "2.0" "Quantum Package" +.TH "QP_CONVERT_OUTPUT_TO_EZFIO" "1" "Jan 29, 2019" "2.0" "Quantum Package" .SH NAME qp_convert_output_to_ezfio \- | Quantum Package > . diff --git a/man/qp_create_ezfio_from_xyz.1 b/man/qp_create_ezfio_from_xyz.1 index 06e8a21c..de6a6da8 100644 --- a/man/qp_create_ezfio_from_xyz.1 +++ b/man/qp_create_ezfio_from_xyz.1 @@ -1,6 +1,6 @@ .\" Man page generated from reStructuredText. . -.TH "QP_CREATE_EZFIO_FROM_XYZ" "1" "Jan 25, 2019" "2.0" "Quantum Package" +.TH "QP_CREATE_EZFIO_FROM_XYZ" "1" "Jan 29, 2019" "2.0" "Quantum Package" .SH NAME qp_create_ezfio_from_xyz \- | Quantum Package > . diff --git a/man/qp_edit.1 b/man/qp_edit.1 index d1cded7f..3e222910 100644 --- a/man/qp_edit.1 +++ b/man/qp_edit.1 @@ -1,6 +1,6 @@ .\" Man page generated from reStructuredText. . -.TH "QP_EDIT" "1" "Jan 25, 2019" "2.0" "Quantum Package" +.TH "QP_EDIT" "1" "Jan 29, 2019" "2.0" "Quantum Package" .SH NAME qp_edit \- | Quantum Package > . diff --git a/man/qp_export_as_tgz.1 b/man/qp_export_as_tgz.1 index 0363eebb..0950a030 100644 --- a/man/qp_export_as_tgz.1 +++ b/man/qp_export_as_tgz.1 @@ -1,6 +1,6 @@ .\" Man page generated from reStructuredText. . -.TH "QP_EXPORT_AS_TGZ" "1" "Jan 25, 2019" "2.0" "Quantum Package" +.TH "QP_EXPORT_AS_TGZ" "1" "Jan 29, 2019" "2.0" "Quantum Package" .SH NAME qp_export_as_tgz \- | Quantum Package > . diff --git a/man/qp_plugins.1 b/man/qp_plugins.1 index 2a63d809..7e5db588 100644 --- a/man/qp_plugins.1 +++ b/man/qp_plugins.1 @@ -1,6 +1,6 @@ .\" Man page generated from reStructuredText. . -.TH "QP_PLUGINS" "1" "Jan 25, 2019" "2.0" "Quantum Package" +.TH "QP_PLUGINS" "1" "Jan 29, 2019" "2.0" "Quantum Package" .SH NAME qp_plugins \- | Quantum Package > . diff --git a/man/qp_run.1 b/man/qp_run.1 index 976a7318..7ec33303 100644 --- a/man/qp_run.1 +++ b/man/qp_run.1 @@ -1,6 +1,6 @@ .\" Man page generated from reStructuredText. . -.TH "QP_RUN" "1" "Jan 25, 2019" "2.0" "Quantum Package" +.TH "QP_RUN" "1" "Jan 29, 2019" "2.0" "Quantum Package" .SH NAME qp_run \- | Quantum Package > . diff --git a/man/qp_set_frozen_core.1 b/man/qp_set_frozen_core.1 index 24f87b09..7077976e 100644 --- a/man/qp_set_frozen_core.1 +++ b/man/qp_set_frozen_core.1 @@ -1,6 +1,6 @@ .\" Man page generated from reStructuredText. . -.TH "QP_SET_FROZEN_CORE" "1" "Jan 25, 2019" "2.0" "Quantum Package" +.TH "QP_SET_FROZEN_CORE" "1" "Jan 29, 2019" "2.0" "Quantum Package" .SH NAME qp_set_frozen_core \- | Quantum Package > . diff --git a/man/qp_set_mo_class.1 b/man/qp_set_mo_class.1 index a97f50e3..01c71fe6 100644 --- a/man/qp_set_mo_class.1 +++ b/man/qp_set_mo_class.1 @@ -1,6 +1,6 @@ .\" Man page generated from reStructuredText. . -.TH "QP_SET_MO_CLASS" "1" "Jan 25, 2019" "2.0" "Quantum Package" +.TH "QP_SET_MO_CLASS" "1" "Jan 29, 2019" "2.0" "Quantum Package" .SH NAME qp_set_mo_class \- | Quantum Package > . diff --git a/man/qp_stop.1 b/man/qp_stop.1 index 35fa3082..47cc7559 100644 --- a/man/qp_stop.1 +++ b/man/qp_stop.1 @@ -1,6 +1,6 @@ .\" Man page generated from reStructuredText. . -.TH "QP_STOP" "1" "Jan 25, 2019" "2.0" "Quantum Package" +.TH "QP_STOP" "1" "Jan 29, 2019" "2.0" "Quantum Package" .SH NAME qp_stop \- | Quantum Package > . diff --git a/man/qp_update.1 b/man/qp_update.1 index 4ee9654c..5acad761 100644 --- a/man/qp_update.1 +++ b/man/qp_update.1 @@ -1,6 +1,6 @@ .\" Man page generated from reStructuredText. . -.TH "QP_UPDATE" "1" "Jan 25, 2019" "2.0" "Quantum Package" +.TH "QP_UPDATE" "1" "Jan 29, 2019" "2.0" "Quantum Package" .SH NAME qp_update \- | Quantum Package > . diff --git a/man/qpsh.1 b/man/qpsh.1 index c445c006..e7f22a8c 100644 --- a/man/qpsh.1 +++ b/man/qpsh.1 @@ -1,6 +1,6 @@ .\" Man page generated from reStructuredText. . -.TH "QPSH" "1" "Jan 25, 2019" "2.0" "Quantum Package" +.TH "QPSH" "1" "Jan 29, 2019" "2.0" "Quantum Package" .SH NAME qpsh \- | Quantum Package > . @@ -153,7 +153,7 @@ qp (run|srun|mpirun) [options] .UNINDENT .UNINDENT .sp -Runs qp_run, qp_srun, or qp_mpirun using the current +Runs qp_run, \fBqp_srun\fP, or \fBqp_mpirun\fP using the current \fI\%EZFIO\fP directory. .UNINDENT .INDENT 0.0 diff --git a/man/rs_ks_scf.1 b/man/rs_ks_scf.1 index 2c7a715e..1fc27949 100644 --- a/man/rs_ks_scf.1 +++ b/man/rs_ks_scf.1 @@ -1,6 +1,6 @@ .\" Man page generated from reStructuredText. . -.TH "RS_KS_SCF" "1" "Jan 25, 2019" "2.0" "Quantum Package" +.TH "RS_KS_SCF" "1" "Jan 29, 2019" "2.0" "Quantum Package" .SH NAME rs_ks_scf \- | Quantum Package > . diff --git a/man/save_natorb.1 b/man/save_natorb.1 index b46fdad8..e4e368a2 100644 --- a/man/save_natorb.1 +++ b/man/save_natorb.1 @@ -1,6 +1,6 @@ .\" Man page generated from reStructuredText. . -.TH "SAVE_NATORB" "1" "Jan 25, 2019" "2.0" "Quantum Package" +.TH "SAVE_NATORB" "1" "Jan 29, 2019" "2.0" "Quantum Package" .SH NAME save_natorb \- | Quantum Package > . diff --git a/man/save_one_e_dm.1 b/man/save_one_e_dm.1 index 80fb6ff2..4ce589ab 100644 --- a/man/save_one_e_dm.1 +++ b/man/save_one_e_dm.1 @@ -1,6 +1,6 @@ .\" Man page generated from reStructuredText. . -.TH "SAVE_ONE_E_DM" "1" "Jan 25, 2019" "2.0" "Quantum Package" +.TH "SAVE_ONE_E_DM" "1" "Jan 29, 2019" "2.0" "Quantum Package" .SH NAME save_one_e_dm \- | Quantum Package > . diff --git a/man/save_ortho_mos.1 b/man/save_ortho_mos.1 index 0cdfc0ce..a3183723 100644 --- a/man/save_ortho_mos.1 +++ b/man/save_ortho_mos.1 @@ -1,6 +1,6 @@ .\" Man page generated from reStructuredText. . -.TH "SAVE_ORTHO_MOS" "1" "Jan 25, 2019" "2.0" "Quantum Package" +.TH "SAVE_ORTHO_MOS" "1" "Jan 29, 2019" "2.0" "Quantum Package" .SH NAME save_ortho_mos \- | Quantum Package > . diff --git a/man/scf.1 b/man/scf.1 index cc0d3b14..9ff63737 100644 --- a/man/scf.1 +++ b/man/scf.1 @@ -1,6 +1,6 @@ .\" Man page generated from reStructuredText. . -.TH "SCF" "1" "Jan 25, 2019" "2.0" "Quantum Package" +.TH "SCF" "1" "Jan 29, 2019" "2.0" "Quantum Package" .SH NAME scf \- | Quantum Package > . diff --git a/man/write_integrals_erf.1 b/man/write_integrals_erf.1 index 45689b7b..71b989c6 100644 --- a/man/write_integrals_erf.1 +++ b/man/write_integrals_erf.1 @@ -1,6 +1,6 @@ .\" Man page generated from reStructuredText. . -.TH "WRITE_INTEGRALS_ERF" "1" "Jan 25, 2019" "2.0" "Quantum Package" +.TH "WRITE_INTEGRALS_ERF" "1" "Jan 29, 2019" "2.0" "Quantum Package" .SH NAME write_integrals_erf \- | Quantum Package > . @@ -32,7 +32,8 @@ level margin: \\n[rst2man-indent\\n[rst2man-indent-level]] .. .INDENT 0.0 .INDENT 3.5 -Saves the two\-electron integrals with the erf(\emu r_{12})/r_{12} oprerator into the EZFIO folder +Saves the two\-electron integrals with the $erf(mu r_{12})/r_{12}$ +oprerator into the EZFIO directory. .sp Needs: .INDENT 0.0 diff --git a/src/ao_basis/README.rst b/src/ao_basis/README.rst index 753dd12b..6adfdd82 100644 --- a/src/ao_basis/README.rst +++ b/src/ao_basis/README.rst @@ -17,9 +17,13 @@ The |AO| coefficients are normalized as: {\tilde c}_{ki} = \frac{c_{ki}}{ \int \left( (x-X_A)^a (y-Y_A)^b (z-Z_A)^c e^{-\gamma_{ki} |{\bf r} - {\bf R}_A|^2} \right)^2 dr} -Warning: `ao_coef` contains the |AO| coefficients given in input. These do not -include the normalization constant of the |AO|. The `ao_coef_normalized` provider includes -this normalization factor. + +.. warning:: + + `ao_coef` contains the |AO| coefficients given in input. These do not + include the normalization constant of the |AO|. The `ao_coef_normalized` + provider includes this normalization factor. + The |AOs| are also sorted by increasing exponent to accelerate the calculation of the two electron integrals. diff --git a/src/ao_basis/aos_value.irp.f b/src/ao_basis/aos_value.irp.f index dba696a2..31dfd204 100644 --- a/src/ao_basis/aos_value.irp.f +++ b/src/ao_basis/aos_value.irp.f @@ -1,7 +1,7 @@ double precision function ao_value(i,r) implicit none BEGIN_DOC -! return the value of the ith ao at point r +! Returns the value of the i-th ao at point $\textbf{r}$ END_DOC double precision, intent(in) :: r(3) integer, intent(in) :: i @@ -35,7 +35,8 @@ end double precision function primitive_value(i,j,r) implicit none BEGIN_DOC -! return the value of the jth primitive of ith ao at point r WITHOUT THE COEF +! Returns the value of the j-th primitive of the i-th |AO| at point $\textbf{r} +! **without the coefficient** END_DOC double precision, intent(in) :: r(3) integer, intent(in) :: i,j @@ -68,7 +69,7 @@ end subroutine give_all_aos_at_r_old(r,aos_array) implicit none BEGIN_dOC -! gives the values of aos at a given point r +! Gives the values of |AOs| at a given point $\textbf{r}$ END_DOC double precision, intent(in) :: r(3) double precision, intent(out) :: aos_array(ao_num) @@ -83,8 +84,9 @@ end subroutine give_all_aos_at_r(r,aos_array) implicit none BEGIN_dOC -! input : r == r(1) = x and so on -! aos_array(i) = aos(i) evaluated in r +! input : r == r(1) = x and so on +! +! output : aos_array(i) = aos(i) evaluated in $\textbf{r}$ END_DOC double precision, intent(in) :: r(3) double precision, intent(out) :: aos_array(ao_num) @@ -121,9 +123,13 @@ end subroutine give_all_aos_and_grad_at_r(r,aos_array,aos_grad_array) implicit none BEGIN_DOC -! input : r(1) ==> r(1) = x, r(2) = y, r(3) = z -! output : aos_array(i) = ao(i) evaluated at r -! : aos_grad_array(1,i) = gradient X of the ao(i) evaluated at r +! input : r(1) ==> r(1) = x, r(2) = y, r(3) = z +! +! output : +! +! * aos_array(i) = ao(i) evaluated at ro +! * aos_grad_array(1,i) = gradient X of the ao(i) evaluated at $\textbf{r}$ +! END_DOC double precision, intent(in) :: r(3) double precision, intent(out) :: aos_array(ao_num) @@ -187,9 +193,12 @@ end subroutine give_all_aos_and_grad_and_lapl_at_r(r,aos_array,aos_grad_array,aos_lapl_array) implicit none BEGIN_DOC -! input : r(1) ==> r(1) = x, r(2) = y, r(3) = z -! output : aos_array(i) = ao(i) evaluated at r -! : aos_grad_array(1,i) = gradient X of the ao(i) evaluated at r +! input : r(1) ==> r(1) = x, r(2) = y, r(3) = z +! +! output : +! +! * aos_array(i) = ao(i) evaluated at $\textbf{r}$ +! * aos_grad_array(1,i) = $\nabla_x$ of the ao(i) evaluated at $\textbf{r}$ END_DOC double precision, intent(in) :: r(3) double precision, intent(out) :: aos_array(ao_num) diff --git a/src/ao_one_e_ints/kin_ao_ints.irp.f b/src/ao_one_e_ints/kin_ao_ints.irp.f index 8e981d77..b87e2a22 100644 --- a/src/ao_one_e_ints/kin_ao_ints.irp.f +++ b/src/ao_one_e_ints/kin_ao_ints.irp.f @@ -5,8 +5,10 @@ BEGIN_DOC ! Second derivative matrix elements in the |AO| basis. ! - ! :math:`{\tt ao\_deriv2\_x} = - ! \langle \chi_i(x,y,z) | \frac{\partial^2}{\partial x^2} |\chi_j (x,y,z) \rangle` + ! .. math:: + ! + ! {\tt ao\_deriv2\_x} = + ! \langle \chi_i(x,y,z) | \frac{\partial^2}{\partial x^2} |\chi_j (x,y,z) \rangle ! END_DOC integer :: i,j,n,l @@ -122,7 +124,8 @@ BEGIN_PROVIDER [double precision, ao_kinetic_integrals, (ao_num,ao_num)] BEGIN_DOC ! Kinetic energy integrals in the |AO| basis. ! - ! :math:`\langle \chi_i |\hat{T}| \chi_j \rangle` + ! $\langle \chi_i |\hat{T}| \chi_j \rangle$ + ! END_DOC integer :: i,j,k,l diff --git a/src/ao_one_e_ints/pot_ao_erf_ints.irp.f b/src/ao_one_e_ints/pot_ao_erf_ints.irp.f index 66637420..42505194 100644 --- a/src/ao_one_e_ints/pot_ao_erf_ints.irp.f +++ b/src/ao_one_e_ints/pot_ao_erf_ints.irp.f @@ -2,7 +2,7 @@ subroutine give_all_erf_kl_ao(integrals_ao,mu_in,C_center) implicit none BEGIN_DOC ! Subroutine that returns all integrals over $r$ of type - ! $\frac{ \erf(\mu * |r-R_C|) }{ |r-R_C| }$ + ! $\frac{ \erf(\mu * | r - R_C | ) }{ | r - R_C | }$ END_DOC double precision, intent(in) :: mu_in,C_center(3) double precision, intent(out) :: integrals_ao(ao_num,ao_num) @@ -20,7 +20,7 @@ double precision function NAI_pol_mult_erf_ao(i_ao,j_ao,mu_in,C_center) implicit none BEGIN_DOC ! Computes the following integral : - ! $\int_{-\infty}^{infty} dr \chi_i(r) \chi_j(r) \frac{\erf(\mu |r-R_C|)}{|r-R_C|}$. + ! $\int_{-\infty}^{infty} dr \chi_i(r) \chi_j(r) \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$. END_DOC integer, intent(in) :: i_ao,j_ao double precision, intent(in) :: mu_in, C_center(3) @@ -51,8 +51,12 @@ end double precision function NAI_pol_mult_erf(A_center,B_center,power_A,power_B,alpha,beta,C_center,n_pt_in,mu_in) BEGIN_DOC ! Computes the following integral : - ! $\int dr (x-A_x)^a (x-B_x)^b \exp(-\alpha (x-A_x)^2 - \beta (x-B_x)^2 ) - ! \frac{\erf(\mu |r-R_C|)}{|r-R_c|}$. + ! + ! .. math:: + ! + ! \int dr (x-A_x)^a (x-B_x)^b \exp(-\alpha (x-A_x)^2 - \beta (x-B_x)^2 ) + ! \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$. + ! END_DOC implicit none @@ -126,7 +130,8 @@ end subroutine give_polynomial_mult_center_one_e_erf_opt(A_center,B_center,alpha,beta,& power_A,power_B,C_center,n_pt_in,d,n_pt_out,mu_in,p,p_inv,p_inv_2,p_new,P_center) BEGIN_DOC - ! Returns the explicit polynomial in terms of the $t$ variable of the following polynomial: + ! Returns the explicit polynomial in terms of the $t$ variable of the + ! following polynomial: ! ! $I_{x1}(a_x, d_x,p,q) \times I_{x1}(a_y, d_y,p,q) \times I_{x1}(a_z, d_z,p,q)$. END_DOC @@ -244,7 +249,8 @@ end subroutine give_polynomial_mult_center_one_e_erf(A_center,B_center,alpha,beta,& power_A,power_B,C_center,n_pt_in,d,n_pt_out,mu_in) BEGIN_DOC - ! Returns the explicit polynomial in terms of the $t$ variable of the following polynomial: + ! Returns the explicit polynomial in terms of the $t$ variable of the + ! following polynomial: ! ! $I_{x1}(a_x, d_x,p,q) \times I_{x1}(a_y, d_y,p,q) \times I_{x1}(a_z, d_z,p,q)$. END_DOC @@ -262,7 +268,6 @@ subroutine give_polynomial_mult_center_one_e_erf(A_center,B_center,alpha,beta,& double precision :: accu, pq_inv, p10_1, p10_2, p01_1, p01_2 double precision :: p,P_center(3),rho,p_inv,p_inv_2 accu = 0.d0 - !COMPTEUR irp_rdtsc1 = irp_rdtsc() ASSERT (n_pt_in > 1) p = alpha+beta p_inv = 1.d0/p diff --git a/src/ao_two_e_erf_ints/two_e_integrals_erf.irp.f b/src/ao_two_e_erf_ints/two_e_integrals_erf.irp.f index 24a48e32..4433690f 100644 --- a/src/ao_two_e_erf_ints/two_e_integrals_erf.irp.f +++ b/src/ao_two_e_erf_ints/two_e_integrals_erf.irp.f @@ -458,11 +458,13 @@ end 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) implicit none BEGIN_DOC - ! ATOMIC PRIMTIVE two-electron integral between the 4 primitives :: - ! primitive_1 = x1**(a_x) y1**(a_y) z1**(a_z) exp(-alpha * r1**2) - ! primitive_2 = x1**(b_x) y1**(b_y) z1**(b_z) exp(- beta * r1**2) - ! primitive_3 = x2**(c_x) y2**(c_y) z2**(c_z) exp(-delta * r2**2) - ! primitive_4 = x2**(d_x) y2**(d_y) z2**(d_z) exp(- gama * r2**2) + ! 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 : $x_2^{d_x} y_2^{d_y} z_2^{d_z} \exp(-\gamma * r2^2)$ + ! END_DOC double precision, intent(in) :: delta,gama,alpha,beta integer, intent(in) :: a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z @@ -517,9 +519,11 @@ end 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) BEGIN_DOC - ! calculate the integral of the polynom :: - ! 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) + ! 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 $( 0 ; 1)$ END_DOC diff --git a/src/ao_two_e_ints/two_e_integrals.irp.f b/src/ao_two_e_ints/two_e_integrals.irp.f index ca3b950d..3ecdbbb2 100644 --- a/src/ao_two_e_ints/two_e_integrals.irp.f +++ b/src/ao_two_e_ints/two_e_integrals.irp.f @@ -641,9 +641,10 @@ end subroutine integrale_new(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) BEGIN_DOC - ! calculate the integral of the polynom :: - ! 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) + ! Calculates the integral of the polynomial : + ! + ! $I_{x_1}(a_x+b_x,c_x+d_x,p,q) \, I_{x_1}(a_y+b_y,c_y+d_y,p,q) \, I_{x_1}(a_z+b_z,c_z+d_z,p,q)$ + ! in $( 0 ; 1)$ END_DOC @@ -775,8 +776,9 @@ integer function n_pt_sup(a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z) implicit none BEGIN_DOC ! Returns the upper boundary of the degree of the polynomial involved in the - ! bielctronic integral : - ! Ix(a_x,b_x,c_x,d_x) * Iy(a_y,b_y,c_y,d_y) * Iz(a_z,b_z,c_z,d_z) + ! two-electron integral : + ! + ! $I_x(a_x,b_x,c_x,d_x) \, I_y(a_y,b_y,c_y,d_y) \, I_z(a_z,b_z,c_z,d_z)$ END_DOC integer :: a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z n_pt_sup = shiftl( a_x+b_x+c_x+d_x + a_y+b_y+c_y+d_y + a_z+b_z+c_z+d_z,1 ) @@ -790,7 +792,8 @@ subroutine give_polynom_mult_center_x(P_center,Q_center,a_x,d_x,p,q,n_pt_in,pq_i BEGIN_DOC ! subroutine that returns the explicit polynom in term of the "t" ! variable of the following polynomw : - ! I_x1(a_x, d_x,p,q) * I_x1(a_y, d_y,p,q) * I_x1(a_z, d_z,p,q) + ! + ! $I_{x_1}(a_x,d_x,p,q) \, I_{x_1}(a_y,d_y,p,q) \ I_{x_1}(a_z,d_z,p,q)$ END_DOC integer, intent(in) :: n_pt_in integer,intent(out) :: n_pt_out @@ -851,7 +854,7 @@ end subroutine I_x1_pol_mult(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in) implicit none BEGIN_DOC - ! recursive function involved in the two-electron integral + ! Recursive function involved in the two-electron integral END_DOC integer , intent(in) :: n_pt_in include 'utils/constants.include.F' @@ -885,7 +888,7 @@ end recursive subroutine I_x1_pol_mult_recurs(a,c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in) implicit none BEGIN_DOC - ! recursive function involved in the two-electron integral + ! Recursive function involved in the two-electron integral END_DOC integer , intent(in) :: n_pt_in include 'utils/constants.include.F' @@ -966,7 +969,7 @@ end recursive subroutine I_x1_pol_mult_a1(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in) implicit none BEGIN_DOC - ! recursive function involved in the two-electron integral + ! Recursive function involved in the two-electron integral END_DOC integer , intent(in) :: n_pt_in include 'utils/constants.include.F' @@ -1017,7 +1020,7 @@ end recursive subroutine I_x1_pol_mult_a2(c,B_10,B_01,B_00,C_00,D_00,d,nd,n_pt_in) implicit none BEGIN_DOC - ! recursive function involved in the two-electron integral + ! Recursive function involved in the two-electron integral END_DOC integer , intent(in) :: n_pt_in include 'utils/constants.include.F' @@ -1075,7 +1078,7 @@ end recursive subroutine I_x2_pol_mult(c,B_10,B_01,B_00,C_00,D_00,d,nd,dim) implicit none BEGIN_DOC - ! recursive function involved in the two-electron integral + ! Recursive function involved in the two-electron integral END_DOC integer , intent(in) :: dim include 'utils/constants.include.F' diff --git a/src/cipsi/README.rst b/src/cipsi/README.rst index 401c0cc6..054f938f 100644 --- a/src/cipsi/README.rst +++ b/src/cipsi/README.rst @@ -43,7 +43,7 @@ By default, the program will stop when more than one million determinants have been selected, or when the |PT2| energy is below :math:`10^{-4}`. The variational and |PT2| energies of the iterations are stored in the -|EZFIO| database, in the :ref:`iterations` module. +|EZFIO| database, in the :ref:`module_iterations` module. diff --git a/src/cipsi/pt2_stoch_routines.irp.f b/src/cipsi/pt2_stoch_routines.irp.f index a994d331..d93d977a 100644 --- a/src/cipsi/pt2_stoch_routines.irp.f +++ b/src/cipsi/pt2_stoch_routines.irp.f @@ -330,8 +330,7 @@ subroutine pt2_slave_inproc(i) end -subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2, error, & - variance, norm, b, N_) +subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2, error, variance, norm, b, N_) use f77_zmq use selection_types use bitmasks diff --git a/src/cis/README.rst b/src/cis/README.rst index b1e3e2e1..61077e69 100644 --- a/src/cis/README.rst +++ b/src/cis/README.rst @@ -2,34 +2,39 @@ cis === -This module contains a CIS program. +This module contains a |CIS| program. The user point of view ---------------------- -The :command:`cis` program performs the CI of the ROHF-like + all single excitations on top of it. -This program can be very useful to : +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 :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. +* **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 guess for all the :option:`determinants n_states` wave functions, that will be used by the :c:func:`fci` program. +* **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 n_states`: number of states to consider for the |CIS| calculation -* :option:`determinants s2_eig` : force all states to have the desired value of :math:`S^2` +* :option:`determinants s2_eig`: force all states to have the desired value of |S^2| -* :option:`determinants expected_s2` : desired value of :math:`S^2` +* :option:`determinants expected_s2`: desired value of |S^2| -The programmer point of view ----------------------------- +The programmer's point of view +------------------------------ -This module have been built by setting the following rules: +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 diff --git a/src/cis/cis.irp.f b/src/cis/cis.irp.f index 6ab2e7e9..48f0b9e5 100644 --- a/src/cis/cis.irp.f +++ b/src/cis/cis.irp.f @@ -1,55 +1,52 @@ program cis implicit none BEGIN_DOC - ! - ! Configuration Interaction with Single excitations. - ! - ! This program takes a reference Slater determinant of ROHF-like - ! occupancy, and performs all single excitations on top of it. - ! Disregarding spatial symmetry, it computes the `n_states` lowest - ! eigenstates of that CI matrix. (see :option:`determinants n_states`) - ! - ! This program can be useful in many cases: - ! - ! - ! Ground state calculation - ! ------------------------ - ! - ! To be sure to have the lowest |SCF| solution, perform an :ref:`scf` - ! (see the :ref:`hartree_fock` module), then a :ref:`cis`, save - ! the natural orbitals (see :ref:`save_natorb`) and re-run an - ! :ref:`scf` optimization from this |MO| guess. - ! - ! - ! Excited states calculations - ! --------------------------- - ! - ! The lowest excited states are much likely to be dominated by - ! single-excitations. Therefore, running a :ref:`cis` will save - ! the `n_states` lowest states within the |CIS| space in the |EZFIO| - ! directory, which can afterwards be used as guess wave functions for - ! a further multi-state |FCI| calculation if :option:`determinants read_wf` - ! is set to |true| before running the :ref:`fci` - ! executable. - ! - ! - ! If :option:`determinants s2_eig` is set to |true|, the |CIS| - ! will only retain states having the expected |S^2| value (see - ! :option:`determinants expected_s2`). Otherwise, the |CIS| will take - ! the lowest :option:`determinants n_states`, whatever multiplicity - ! they are. - ! - ! .. note:: - ! - ! To discard some orbitals, use the :ref:`qp_set_mo_class` - ! command to specify: - ! - ! * *core* orbitals which will be always doubly occupied - ! - ! * *act* orbitals where an electron can be either excited from or to - ! - ! * *del* orbitals which will be never occupied - ! +! +! Configuration Interaction with Single excitations. +! +! This program takes a reference Slater determinant of ROHF-like +! occupancy, and performs all single excitations on top of it. +! Disregarding spatial symmetry, it computes the `n_states` lowest +! eigenstates of that CI matrix. (see :option:`determinants n_states`) +! +! This program can be useful in many cases: +! +! +! 1. Ground state calculation +! +! To be sure to have the lowest |SCF| solution, perform an :ref:`scf` +! (see the :ref:`module_hartree_fock` module), then a :ref:`cis`, save the +! natural orbitals (see :ref:`save_natorb`) and re-run an :ref:`scf` +! optimization from this |MO| guess. +! +! +! 2. Excited states calculations +! +! The lowest excited states are much likely to be dominated by +! single-excitations. Therefore, running a :ref:`cis` will save the +! `n_states` lowest states within the |CIS| space in the |EZFIO| +! directory, which can afterwards be used as guess wave functions for +! a further multi-state |FCI| calculation if :option:`determinants +! read_wf` is set to |true| before running the :ref:`fci` executable. +! +! +! If :option:`determinants s2_eig` is set to |true|, the |CIS| +! will only retain states having the expected |S^2| value (see +! :option:`determinants expected_s2`). Otherwise, the |CIS| will take +! the lowest :option:`determinants n_states`, whatever multiplicity +! they are. +! +! .. note:: +! +! To discard some orbitals, use the :ref:`qp_set_mo_class` +! command to specify: +! +! * *core* orbitals which will be always doubly occupied +! +! * *act* orbitals where an electron can be either excited from or to +! +! * *del* orbitals which will be never occupied +! END_DOC read_wf = .False. SOFT_TOUCH read_wf diff --git a/src/davidson/README.rst b/src/davidson/README.rst index 596abca0..1df5f343 100644 --- a/src/davidson/README.rst +++ b/src/davidson/README.rst @@ -3,12 +3,19 @@ davidson ======== Abstract module for Davidson's diagonalization. -It contains everything required for the Davidson algorithm, dressed or not. If -a dressing is used, the dressing column should be defined and the -:ref:`davidson_dressed` module should be used. If no dressing is required, -the :ref:`davidson` module should be used, and it has a default zero dressing vector. +It contains everything required for the Davidson algorithm, dressed or +not. If a dressing is used, the dressing column should be defined and +the :ref:`module_davidson_dressed` module should be used. If no dressing +is required, the :ref:`module_davidson` module should be used, and it +has a default zero dressing vector. The important providers for that module are: -# `psi_energy` which is the expectation value over the wave function (`psi_det`, `psi_coef`) of the Hamiltonian, dressed or not. It uses the general subroutine `u_0_H_u_0`. -# `psi_energy_two_e` which is the expectation value over the wave function (`psi_det`, `psi_coef`) of the standard two-electrons coulomb operator. It uses the general routine `u_0_H_u_0_two_e`. +#. :c:data:`psi_energy` which is the expectation value over the wave + function (:c:data:`psi_det`, :c:data:`psi_coef`) of the Hamiltonian, + dressed or not. It uses the general subroutine :c:func:`u_0_H_u_0`. + +#. :c:data:`psi_energy_two_e` which is the expectation value over the + wave function (:c:data:`psi_det`, :c:data:`psi_coef`) of the standard + two-electron Coulomb operator. It uses the general routine + :c:func:`u_0_H_u_0_two_e`. diff --git a/src/davidson/davidson_parallel.irp.f b/src/davidson/davidson_parallel.irp.f index bd31af17..b4cb3c7d 100644 --- a/src/davidson/davidson_parallel.irp.f +++ b/src/davidson/davidson_parallel.irp.f @@ -170,7 +170,7 @@ subroutine davidson_push_results(zmq_socket_push, v_t, s_t, imin, imax, task_id) use f77_zmq implicit none BEGIN_DOC -! Push the results of $H|U \rangle$ from a worker to the master. +! Push the results of $H | U \rangle$ from a worker to the master. END_DOC integer(ZMQ_PTR) ,intent(in) :: zmq_socket_push @@ -216,7 +216,7 @@ subroutine davidson_pull_results(zmq_socket_pull, v_t, s_t, imin, imax, task_id) use f77_zmq implicit none BEGIN_DOC -! Pull the results of $H|U \rangle$ on the master. +! Pull the results of $H | U \rangle$ on the master. END_DOC integer(ZMQ_PTR) ,intent(in) :: zmq_socket_pull @@ -307,13 +307,13 @@ subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,N_st,sze) use f77_zmq implicit none BEGIN_DOC - ! Computes $v_0 = H|u_0\rangle$ and $s_0 = S^2 |u_0\rangle$ + ! Computes $v_0 = H | u_0\rangle$ and $s_0 = S^2 | u_0\rangle$ ! ! n : number of determinants ! - ! H_jj : array of $\langle j|H|j \rangle$ + ! H_jj : array of $\langle j | H | j \rangle$ ! - ! S2_jj : array of $\langle j|S^2|j \rangle$ + ! S2_jj : array of $\langle j | S^2 | j \rangle$ END_DOC integer, intent(in) :: N_st, sze double precision, intent(out) :: v_0(sze,N_st), s_0(sze,N_st) diff --git a/src/davidson/u0_h_u0.irp.f b/src/davidson/u0_h_u0.irp.f index f2f87b84..c55cb631 100644 --- a/src/davidson/u0_h_u0.irp.f +++ b/src/davidson/u0_h_u0.irp.f @@ -27,9 +27,9 @@ subroutine u_0_H_u_0(e_0,s_0,u_0,n,keys_tmp,Nint,N_st,sze) use bitmasks implicit none BEGIN_DOC - ! Computes $E_0 = \frac{\langle u_0|H|u_0 \rangle}{\langle u_0|u_0 \rangle}$ + ! Computes $E_0 = \frac{\langle u_0 | H | u_0 \rangle}{\langle u_0 | u_0 \rangle}$ ! - ! and $S_0 = \frac{\langle u_0|S^2|u_0 \rangle}{\langle u_0|u_0 \rangle}$ + ! and $S_0 = \frac{\langle u_0 | S^2 | u_0 \rangle}{\langle u_0 | u_0 \rangle}$ ! ! n : number of determinants ! @@ -80,7 +80,7 @@ subroutine H_S2_u_0_nstates_openmp(v_0,s_0,u_0,N_st,sze) use bitmasks implicit none BEGIN_DOC - ! Computes $v_0 = H|u_0\rangle$ and $s_0 = S^2 |u_0\rangle$. + ! Computes $v_0 = H | u_0\rangle$ and $s_0 = S^2 | u_0\rangle$. ! ! Assumes that the determinants are in psi_det ! @@ -135,7 +135,7 @@ subroutine H_S2_u_0_nstates_openmp_work(v_t,s_t,u_t,N_st,sze,istart,iend,ishift, use bitmasks implicit none BEGIN_DOC - ! Computes $v_t = H|u_t\rangle$ and $s_t = S^2 |u_t\rangle$ + ! Computes $v_t = H | u_t\rangle$ and $s_t = S^2 | u_t\rangle$ ! ! Default should be 1,N_det,0,1 END_DOC @@ -165,7 +165,7 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend, use bitmasks implicit none BEGIN_DOC - ! Computes $v_t = H|u_t\rangle$ and $s_t = S^2 |u_t\rangle$ + ! Computes $v_t = H | u_t \\rangle$ and $s_t = S^2 | u_t\\rangle$ ! ! Default should be 1,N_det,0,1 END_DOC diff --git a/src/davidson/u0_wee_u0.irp.f b/src/davidson/u0_wee_u0.irp.f index 8b071629..1b16bfa1 100644 --- a/src/davidson/u0_wee_u0.irp.f +++ b/src/davidson/u0_wee_u0.irp.f @@ -15,7 +15,7 @@ subroutine H_S2_u_0_two_e_nstates_openmp(v_0,s_0,u_0,N_st,sze) use bitmasks implicit none BEGIN_DOC - ! Computes $v_0 = H|u_0\rangle$ and $s_0 = S^2 |u_0\rangle$ + ! Computes $v_0 = H | u_0\rangle$ and $s_0 = S^2 | u_0\rangle$ ! ! Assumes that the determinants are in psi_det ! @@ -69,7 +69,7 @@ subroutine H_S2_u_0_two_e_nstates_openmp_work(v_t,s_t,u_t,N_st,sze,istart,iend,i use bitmasks implicit none BEGIN_DOC - ! Computes $v_t = H|u_t\rangle$ and $s_t = S^2 |u_t\rangle$ + ! Computes $v_t = H | u_t\rangle$ and $s_t = S^2 | u_t\rangle$ ! ! Default should be 1,N_det,0,1 END_DOC @@ -99,7 +99,7 @@ subroutine H_S2_u_0_two_e_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart use bitmasks implicit none BEGIN_DOC - ! Computes $v_t = H|u_t\rangle$ and $s_t = S^2 |u_t\rangle$ + ! Computes $v_t = H | u_t \\rangle$ and $s_t = S^2 | u_t \\rangle$ ! ! Default should be 1,N_det,0,1 END_DOC @@ -461,7 +461,7 @@ subroutine u_0_H_u_0_two_e(e_0,u_0,n,keys_tmp,Nint,N_st,sze) use bitmasks implicit none BEGIN_DOC - ! Computes $E_0 = \frac{ \langle u_0|H|u_0\rangle}{\langle u_0|u_0 \rangle}$. + ! Computes $E_0 = \frac{ \langle u_0 | H | u_0\rangle}{\langle u_0 | u_0 \rangle}$. ! ! n : number of determinants ! diff --git a/src/determinants/EZFIO.cfg b/src/determinants/EZFIO.cfg index 85c0203d..79cf29eb 100644 --- a/src/determinants/EZFIO.cfg +++ b/src/determinants/EZFIO.cfg @@ -48,12 +48,12 @@ default: 0.99 [n_int] interface: ezfio -doc: Number of integers required to represent bitstrings (set in module :ref:`bitmask`) +doc: Number of integers required to represent bitstrings (set in module :ref:`module_bitmask`) type: N_int_number [bit_kind] interface: ezfio -doc: (set in module :ref:`bitmask`) +doc: (set in module :ref:`module_bitmask`) type: Bit_kind [mo_label] diff --git a/src/determinants/README.rst b/src/determinants/README.rst index 244913b8..df7a2d8e 100644 --- a/src/determinants/README.rst +++ b/src/determinants/README.rst @@ -7,15 +7,15 @@ Contains everything for the computation of the Hamiltonian matrix elements in th The main providers for this module are: * :option:`determinants n_states`: number of states to be computed -* `psi_det`: list of determinants in the wave function used in many routines/providers of the |QP|. -* `psi_coef`: list of coefficients, for all :option:`determinants n_states` states, and all determinants. +* :c:data:`psi_det`: list of determinants in the wave function used in many routines/providers of the |QP|. +* :c:data:`psi_coef`: list of coefficients, for all :option:`determinants n_states` states, and all determinants. The main routines for this module are: -* `i_H_j`: computes the Hamiltonian matrix element between two arbitrary Slater determinants. -* `i_H_j_s2`: computes the Hamiltonian and (:math:`S^2`) matrix element between two arbitrary Slater determinants. -* `i_H_j_verbose`: returns the decomposition in terms of one- and two-body components of the Hamiltonian matrix elements between two arbitrary Slater determinants. Also return the fermionic phase factor. -* `i_H_psi`: computes the Hamiltonian matrix element between an arbitrary Slater determinant and a wave function composed of a sum of arbitrary Slater determinants. +* :c:func:`i_H_j`: computes the Hamiltonian matrix element between two arbitrary Slater determinants. +* :c:func:`i_H_j_s2`: computes the Hamiltonian and (|S^2|) matrix element between two arbitrary Slater determinants. +* :c:func:`i_H_j_verbose`: returns the decomposition in terms of one- and two-body components of the Hamiltonian matrix elements between two arbitrary Slater determinants. Also return the fermionic phase factor. +* :c:func:`i_H_psi`: computes the Hamiltonian matrix element between an arbitrary Slater determinant and a wave function composed of a sum of arbitrary Slater determinants. For an example of how to use these routines and providers, take a look at :file:`example.irp.f`. diff --git a/src/dft_utils_in_r/dm_in_r.irp.f b/src/dft_utils_in_r/dm_in_r.irp.f index 777f7ede..8d277453 100644 --- a/src/dft_utils_in_r/dm_in_r.irp.f +++ b/src/dft_utils_in_r/dm_in_r.irp.f @@ -54,13 +54,19 @@ end 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) implicit none BEGIN_DOC -! 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 +! 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 +! END_DOC double precision, intent(in) :: r(3) double precision, intent(out) :: dm_a(N_states),dm_b(N_states) diff --git a/src/fci/README.rst b/src/fci/README.rst index 603d492c..a6a1f962 100644 --- a/src/fci/README.rst +++ b/src/fci/README.rst @@ -9,42 +9,51 @@ fci The user point of view ---------------------- -* :c:func:`fci` performs |CIPSI| calculations using a stochastic scheme for both the selection and the |PT2| contribution, -* :c:func:`pt2` computes the |PT2| contribution using the wave function stored in the |EZFIO| - database. +* :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 :command:`fci` program will stop when the size of the CIPSI wave function will exceed :option:`determinants n_det_max`. +* :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 |PT2| :math:`<` :option:`perturbation pt2_max`, the CIPSI calculation stops. +* :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 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| folder. +* :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 :c:func:`cis` or :c:func:`cisd` - wave functions as a guess. + For a multi-state calculation, it is recommended to start with :ref:`cis` + or :ref:`cisd` wave functions as a guess. -* :option:`determinants s2_eig` : if True, systematically add all the determinants needed to have a pure value of :math:`S^2`. Also, if True, it tracks only the states having the good :option:`determinants expected_s2`. +* :option:`determinants expected_s2` : expected value of |S^2| for the + desired spin multiplicity. -.. note:: - For a multi-state calculation, it is recommended to start with :c:func:`cis` or :c:func:`cisd` - wave functions as a guess. - -* :option:`determinants expected_s2` : expected value of :math:`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 point of view ----------------------------- -This module have been created with the :ref:`cipsi` module. +The programmer's point of view +------------------------------ + +This module was created with the :ref:`module_cipsi` module. .. seealso:: - The documentation of the :ref:`cipsi` module. + The documentation of the :ref:`module_cipsi` module. diff --git a/src/fci/fci.irp.f b/src/fci/fci.irp.f index 40f683b2..5c747081 100644 --- a/src/fci/fci.irp.f +++ b/src/fci/fci.irp.f @@ -13,7 +13,7 @@ program fci ! conditions: ! ! * number of Slater determinants > :option:`determinants n_det_max` - ! * |PT2| < :option:`perturbation pt2_max` + ! * abs(|PT2|) less than :option:`perturbation pt2_max` ! ! The following other options can be of interest: ! @@ -30,7 +30,7 @@ program fci ! :option:`determinants expected_s2`. ! ! For excited states calculations, it is recommended to start with - ! :ref:`.cis.` or :ref:`.cisd.` guess wave functions, eventually in + ! :ref:`cis` or :ref:`cisd` guess wave functions, eventually in ! a restricted set of |MOs|, and to set :option:`determinants s2_eig` ! to |true|. ! diff --git a/src/hartree_fock/README.rst b/src/hartree_fock/README.rst index 213ae209..38018eb5 100644 --- a/src/hartree_fock/README.rst +++ b/src/hartree_fock/README.rst @@ -8,9 +8,9 @@ calculations (the spatial part of the |MOs| is common for alpha and beta spinorbitals). The Hartree-Fock algorithm is a |SCF| and therefore is based on the -:ref:`module_scf_utils`` module. +:ref:`module_scf_utils` module. -The Fock matrix is defined in :file:`hartree_fock fock_matrix_hf.irp.f`. +The Fock matrix is defined in :file:`fock_matrix_hf.irp.f`. diff --git a/src/mo_basis/mos.irp.f b/src/mo_basis/mos.irp.f index 1380ee09..5547de0c 100644 --- a/src/mo_basis/mos.irp.f +++ b/src/mo_basis/mos.irp.f @@ -236,9 +236,9 @@ subroutine mix_mo_jk(j,k) BEGIN_DOC ! Rotates the j-th |MO| with the k-th |MO| to give two new |MOs| that are ! - ! * $+ = \frac{1}{\sqrt{2}} (|j\rangle + |k\rangle)$ + ! * $+ = \frac{1}{\sqrt{2}} ( | j\rangle + | k\rangle)$ ! - ! * $- = \frac{1}{\sqrt{2}} (|j\rangle - |k\rangle)$ + ! * $- = \frac{1}{\sqrt{2}} ( | j\rangle - | k\rangle)$ ! ! by convention, the '+' |MO| is in the lowest index (min(j,k)) ! by convention, the '-' |MO| is in the highest index (max(j,k)) diff --git a/src/perturbation/perturbation.template.f b/src/perturbation/perturbation.template.f index e9f5f8fd..88c2160a 100644 --- a/src/perturbation/perturbation.template.f +++ b/src/perturbation/perturbation.template.f @@ -6,7 +6,7 @@ END_SHELL subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy) implicit none BEGIN_DOC - ! Applly pertubration ``$PERT`` to the buffer of determinants generated in the H_apply + ! Apply pertubration ``$PERT`` to the buffer of determinants generated in the H_apply ! routine. END_DOC @@ -185,7 +185,7 @@ end subroutine perturb_buffer_by_mono_$PERT(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) implicit none BEGIN_DOC - ! Applly pertubration ``$PERT`` to the buffer of determinants generated in the H_apply + ! Apply pertubration ``$PERT`` to the buffer of determinants generated in the H_apply ! routine. END_DOC diff --git a/src/perturbation/selection.irp.f b/src/perturbation/selection.irp.f index 2d00f35f..f3f03673 100644 --- a/src/perturbation/selection.irp.f +++ b/src/perturbation/selection.irp.f @@ -1,5 +1,4 @@ -subroutine fill_H_apply_buffer_selection(n_selected,det_buffer,e_2_pert_buffer,coef_pert_buffer, & - N_st,Nint,iproc,select_max_out) +subroutine fill_H_apply_buffer_selection(n_selected,det_buffer,e_2_pert_buffer,coef_pert_buffer, N_st,Nint,iproc,select_max_out) use bitmasks implicit none BEGIN_DOC diff --git a/src/scf_utils/roothaan_hall_scf.irp.f b/src/scf_utils/roothaan_hall_scf.irp.f index c0337d7d..faf23a51 100644 --- a/src/scf_utils/roothaan_hall_scf.irp.f +++ b/src/scf_utils/roothaan_hall_scf.irp.f @@ -174,11 +174,11 @@ END_DOC end -subroutine extrapolate_Fock_matrix( & - error_matrix_DIIS,Fock_matrix_DIIS, & - Fock_matrix_AO_,size_Fock_matrix_AO, & - iteration_SCF,dim_DIIS & -) +subroutine extrapolate_Fock_matrix( & + error_matrix_DIIS,Fock_matrix_DIIS, & + Fock_matrix_AO_,size_Fock_matrix_AO, & + iteration_SCF,dim_DIIS & + ) BEGIN_DOC ! Compute the extrapolated Fock matrix using the DIIS procedure diff --git a/src/selectors_cassd/README.rst b/src/selectors_cassd/README.rst index e359ef8e..d4a648d3 100644 --- a/src/selectors_cassd/README.rst +++ b/src/selectors_cassd/README.rst @@ -3,4 +3,4 @@ selectors_cassd =============== Selectors for |CAS-SD| calculations. The selectors are defined as first the -generators from :ref:`Generators_CAS`, and then the rest of the wave function. +generators from :ref:`module_generators_cas`, and then the rest of the wave function. diff --git a/src/tools/molden.irp.f b/src/tools/molden.irp.f index f22592f6..081e74db 100644 --- a/src/tools/molden.irp.f +++ b/src/tools/molden.irp.f @@ -1,7 +1,7 @@ program molden implicit none BEGIN_DOC - ! Produce a Molden file + ! Produces a Molden file END_DOC character*(128) :: output integer :: i_unit_output,getUnitAndOpen diff --git a/src/tools/write_integrals_erf.irp.f b/src/tools/write_integrals_erf.irp.f index b527576d..89c818f6 100644 --- a/src/tools/write_integrals_erf.irp.f +++ b/src/tools/write_integrals_erf.irp.f @@ -1,7 +1,8 @@ program write_integrals_erf implicit none BEGIN_DOC - ! Saves the two-electron integrals with the :math:`erf(\mu r_{12})/r_{12}` oprerator into the EZFIO folder + ! Saves the two-electron integrals with the $erf(\mu r_{12})/r_{12}$ + ! oprerator into the EZFIO directory. END_DOC io_mo_two_e_integrals = 'None' touch io_mo_two_e_integrals