added README.rst in hf and ks

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 
 
 
 

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

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
+
+
+

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
+
+
+

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
+
+
+