diff --git a/TODO b/TODO index 8356d545..4ca05902 100644 --- a/TODO +++ b/TODO @@ -13,6 +13,7 @@ * dft_utils_one_body * dm_for_dft * integrals_erf +* prendre des bouts du src/README.rst et en mettre partout diff --git a/src/dummy/NEED b/src/dummy/NEED index cce2bb9a..1d895df2 100644 --- a/src/dummy/NEED +++ b/src/dummy/NEED @@ -1,6 +1,8 @@ ao_basis ao_one_e_integrals +ao_two_e_erf_integrals ao_two_e_integrals +aux_quantities becke_numerical_grid bitmask cis @@ -8,8 +10,12 @@ cisd davidson davidson_dressed davidson_undressed +density_for_dft determinants +dft_keywords +dft_utils_in_r dft_utils_one_e +dft_utils_two_body dressing electrons ezfio_files @@ -17,9 +23,13 @@ fci generators_cas generators_full hartree_fock +iterations +kohn_sham +kohn_sham_rs mo_basis mo_guess mo_one_e_integrals +mo_two_e_erf_integrals mo_two_e_integrals mpi mrpt_utils @@ -28,9 +38,12 @@ perturbation pseudo psiref_cas psiref_utils +scf_utils selectors_cassd selectors_full selectors_utils single_ref_method +slave +tools utils zmq diff --git a/src/hartree_fock/README.rst b/src/hartree_fock/README.rst new file mode 100644 index 00000000..373a611d --- /dev/null +++ b/src/hartree_fock/README.rst @@ -0,0 +1,33 @@ +============ +Hartree-Fock +============ + + +The Hartree-Fock module performs *Restricted* Hartree-Fock calculations (the +spatial part of the |MOs| is common for alpha and beta spinorbitals). + +The Hartree-Fock program does the following: + +#. 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 + +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 + + + diff --git a/src/kohn_sham/README.rst b/src/kohn_sham/README.rst new file mode 100644 index 00000000..373a611d --- /dev/null +++ b/src/kohn_sham/README.rst @@ -0,0 +1,33 @@ +============ +Hartree-Fock +============ + + +The Hartree-Fock module performs *Restricted* Hartree-Fock calculations (the +spatial part of the |MOs| is common for alpha and beta spinorbitals). + +The Hartree-Fock program does the following: + +#. 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 + +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 + + + diff --git a/src/kohn_sham/potential_functional.irp.f b/src/kohn_sham/pot_functionals.irp.f similarity index 100% rename from src/kohn_sham/potential_functional.irp.f rename to src/kohn_sham/pot_functionals.irp.f diff --git a/src/kohn_sham_range_separated/NEED b/src/kohn_sham_rs/NEED similarity index 100% rename from src/kohn_sham_range_separated/NEED rename to src/kohn_sham_rs/NEED diff --git a/src/kohn_sham_rs/README.rst b/src/kohn_sham_rs/README.rst new file mode 100644 index 00000000..373a611d --- /dev/null +++ b/src/kohn_sham_rs/README.rst @@ -0,0 +1,33 @@ +============ +Hartree-Fock +============ + + +The Hartree-Fock module performs *Restricted* Hartree-Fock calculations (the +spatial part of the |MOs| is common for alpha and beta spinorbitals). + +The Hartree-Fock program does the following: + +#. 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 + +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 + + + diff --git a/src/kohn_sham_range_separated/fock_matrix_rs_ks.irp.f b/src/kohn_sham_rs/fock_matrix_rs_ks.irp.f similarity index 100% rename from src/kohn_sham_range_separated/fock_matrix_rs_ks.irp.f rename to src/kohn_sham_rs/fock_matrix_rs_ks.irp.f diff --git a/src/kohn_sham_range_separated/potential_functional.irp.f b/src/kohn_sham_rs/pot_functionals.irp.f similarity index 100% rename from src/kohn_sham_range_separated/potential_functional.irp.f rename to src/kohn_sham_rs/pot_functionals.irp.f diff --git a/src/kohn_sham_range_separated/rs_ks_scf.irp.f b/src/kohn_sham_rs/rs_ks_scf.irp.f similarity index 100% rename from src/kohn_sham_range_separated/rs_ks_scf.irp.f rename to src/kohn_sham_rs/rs_ks_scf.irp.f