gitignore files

data/module_gitignore

@@ -7,16 +7,22 @@ tags
 Makefile
 ao_basis
 ao_one_e_integrals
+ao_two_e_erf_integrals
 ao_two_e_integrals
-becke_numerical_grid
 aux_quantities
+becke_numerical_grid
 bitmask
 cis
 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
 dummy
 electrons
@@ -25,11 +31,13 @@ fci
 generators_cas
 generators_full
 hartree_fock
-integrals_bielec
 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
@@ -38,6 +46,7 @@ perturbation
 pseudo
 psiref_cas
 psiref_utils
+scf_utils
 selectors_cassd
 selectors_full
 selectors_utils
@@ -46,4 +55,3 @@ slave
 tools
 utils
 zmq
-

docs/source/modules/aux_quantities.rst

@@ -0,0 +1,37 @@
+.. _aux_quantities:
+
+.. program:: aux_quantities
+
+.. default-role:: option
+
+============
+Data energy and density
+============
+
+
+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 |RS-DFT| calculations, this can be done to perform damping on the density in order to speed up convergence. 
+
+
+
+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_body_alpha_dm_mo
+
+    Alpha one body density matrix on the MO basis computed with the wave function
+
+
+.. option:: data_one_body_beta_dm_mo
+
+    Beta one body density matrix on the MO basis computed with the wave function
+

docs/source/modules/kohn_sham.rst

@@ -0,0 +1,349 @@
+.. _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
+
+
+
+
+
+
+Providers
+---------
+
+
+.. c:var:: ao_bi_elec_integral_alpha
+
+    .. code:: text
+
+        double precision, allocatable	:: ao_bi_elec_integral_alpha	(ao_num,ao_num)
+        double precision, allocatable	:: ao_bi_elec_integral_beta	(ao_num,ao_num)
+
+    File: :file:`fock_matrix_ks.irp.f`
+
+    Alpha Fock matrix in ao basis set
+
+
+
+
+.. c:var:: ao_bi_elec_integral_beta
+
+    .. code:: text
+
+        double precision, allocatable	:: ao_bi_elec_integral_alpha	(ao_num,ao_num)
+        double precision, allocatable	:: ao_bi_elec_integral_beta	(ao_num,ao_num)
+
+    File: :file:`fock_matrix_ks.irp.f`
+
+    Alpha Fock matrix in ao basis set
+
+
+
+
+.. c:var:: ao_potential_alpha_xc
+
+    .. code:: text
+
+        double precision, allocatable	:: ao_potential_alpha_xc	(ao_num,ao_num)
+        double precision, allocatable	:: ao_potential_beta_xc	(ao_num,ao_num)
+
+    File: :file:`pot_functionals.irp.f`
+
+    
+
+
+
+
+.. c:var:: ao_potential_beta_xc
+
+    .. code:: text
+
+        double precision, allocatable	:: ao_potential_alpha_xc	(ao_num,ao_num)
+        double precision, allocatable	:: ao_potential_beta_xc	(ao_num,ao_num)
+
+    File: :file:`pot_functionals.irp.f`
+
+    
+
+
+
+
+.. c:var:: e_correlation_dft
+
+    .. code:: text
+
+        double precision	:: e_correlation_dft
+
+    File: :file:`pot_functionals.irp.f`
+
+    
+
+
+
+
+.. c:var:: e_exchange_dft
+
+    .. code:: text
+
+        double precision	:: e_exchange_dft
+
+    File: :file:`pot_functionals.irp.f`
+
+    
+
+
+
+
+.. c:var:: extra_e_contrib_density
+
+    .. code:: text
+
+        double precision	:: extra_e_contrib_density
+
+    File: :file:`ks_enery.irp.f`
+
+    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 - 1/2 trace of the V_xc potential
+
+
+
+
+.. c:var:: fock_matrix_alpha_no_xc_ao
+
+    .. code:: text
+
+        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)
+
+    File: :file:`fock_matrix_ks.irp.f`
+
+    Mono electronic an Coulomb matrix in ao basis set
+
+
+
+
+.. c:var:: fock_matrix_ao_alpha
+
+    .. code:: text
+
+        double precision, allocatable	:: fock_matrix_ao_alpha	(ao_num,ao_num)
+        double precision, allocatable	:: fock_matrix_ao_beta	(ao_num,ao_num)
+
+    File: :file:`fock_matrix_ks.irp.f`
+
+    Alpha Fock matrix in ao basis set
+
+
+
+
+.. c:var:: fock_matrix_ao_beta
+
+    .. code:: text
+
+        double precision, allocatable	:: fock_matrix_ao_alpha	(ao_num,ao_num)
+        double precision, allocatable	:: fock_matrix_ao_beta	(ao_num,ao_num)
+
+    File: :file:`fock_matrix_ks.irp.f`
+
+    Alpha Fock matrix in ao basis set
+
+
+
+
+.. c:var:: fock_matrix_beta_no_xc_ao
+
+    .. code:: text
+
+        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)
+
+    File: :file:`fock_matrix_ks.irp.f`
+
+    Mono electronic an Coulomb matrix in ao basis set
+
+
+
+
+.. c:var:: fock_matrix_energy
+
+    .. code:: text
+
+        double precision	:: ks_energy
+        double precision	:: two_electron_energy
+        double precision	:: one_electron_energy
+        double precision	:: fock_matrix_energy
+        double precision	:: trace_potential_xc
+
+    File: :file:`ks_enery.irp.f`
+
+    Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
+
+
+
+
+.. c:var:: ks_energy
+
+    .. code:: text
+
+        double precision	:: ks_energy
+        double precision	:: two_electron_energy
+        double precision	:: one_electron_energy
+        double precision	:: fock_matrix_energy
+        double precision	:: trace_potential_xc
+
+    File: :file:`ks_enery.irp.f`
+
+    Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
+
+
+
+
+.. c:var:: one_electron_energy
+
+    .. code:: text
+
+        double precision	:: ks_energy
+        double precision	:: two_electron_energy
+        double precision	:: one_electron_energy
+        double precision	:: fock_matrix_energy
+        double precision	:: trace_potential_xc
+
+    File: :file:`ks_enery.irp.f`
+
+    Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
+
+
+
+
+.. c:var:: trace_potential_xc
+
+    .. code:: text
+
+        double precision	:: ks_energy
+        double precision	:: two_electron_energy
+        double precision	:: one_electron_energy
+        double precision	:: fock_matrix_energy
+        double precision	:: trace_potential_xc
+
+    File: :file:`ks_enery.irp.f`
+
+    Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
+
+
+
+
+.. c:var:: two_electron_energy
+
+    .. code:: text
+
+        double precision	:: ks_energy
+        double precision	:: two_electron_energy
+        double precision	:: one_electron_energy
+        double precision	:: fock_matrix_energy
+        double precision	:: trace_potential_xc
+
+    File: :file:`ks_enery.irp.f`
+
+    Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
+
+
+
+
+Subroutines / functions
+-----------------------
+
+
+
+.. c:function:: check_coherence_functional
+
+    .. code:: text
+
+        subroutine check_coherence_functional
+
+    File: :file:`ks_scf.irp.f`
+
+    
+
+
+
+
+
+.. c:function:: create_guess
+
+    .. code:: text
+
+        subroutine create_guess
+
+    File: :file:`ks_scf.irp.f`
+
+    Create a MO guess if no MOs are present in the EZFIO directory
+
+
+
+
+
+.. c:function:: run
+
+    .. code:: text
+
+        subroutine run
+
+    File: :file:`ks_scf.irp.f`
+
+    Run SCF calculation
+
+
+
+
+
+.. c:function:: srs_ks_cf
+
+    .. code:: text
+
+        subroutine srs_ks_cf
+
+    File: :file:`ks_scf.irp.f`
+
+    Produce `Kohn_Sham` MO orbital output: mo_basis.mo_tot_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ output: kohn_sham.energy optional: mo_basis.mo_coef
+
+

docs/source/modules/kohn_sham_rs.rst

@@ -0,0 +1,68 @@
+.. _kohn_sham_rs:
+
+.. program:: kohn_sham_rs
+
+.. default-role:: option
+
+=========================
+Range-separated Kohn-Sham
+=========================
+
+
+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_integrals 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
+
+
+
+
+
+
+Providers
+---------
+
+
+.. c:var:: rs_ks_energy
+
+    .. code:: text
+
+        double precision	:: rs_ks_energy
+        double precision	:: two_electron_energy
+        double precision	:: one_electron_energy
+        double precision	:: fock_matrix_energy
+        double precision	:: trace_potential_xc
+
+    File: :file:`rs_ks_energy.irp.f`
+
+    Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
+
+

docs/source/modules/mo_two_e_erf_integrals.rst

@@ -0,0 +1,510 @@
+.. _mo_two_e_erf_integrals:
+
+.. program:: mo_two_e_erf_integrals
+
+.. default-role:: option
+
+======================
+mo_two_e_erf_integrals
+======================
+
+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_integrals mu_erf`. 
+
+To fetch an |MO| integral, use
+`get_mo_bielec_integral_erf(i,j,k,l,mo_integrals_map_erf)`
+
+The conventions are: 
+
+* For |MO| integrals : <ij|kl> = <12|12>
+
+Be aware that it might not be the same conventions for |MO| and |AO| integrals. 
+
+
+
+
+
+EZFIO parameters
+----------------
+
+.. option:: disk_access_mo_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
+
+    .. code:: text
+
+        double precision	:: core_energy_erf
+
+    File: :file:`core_quantities_erf.irp.f`
+
+    energy from the core : contains all core-core contributionswith the erf interaction
+
+
+
+
+.. c:var:: core_fock_operator_erf
+
+    .. code:: text
+
+        double precision, allocatable	:: core_fock_operator_erf	(mo_tot_num,mo_tot_num)
+
+    File: :file:`core_quantities_erf.irp.f`
+
+    this is the contribution to the Fock operator from the core electrons with the erf interaction
+
+
+
+
+.. c:var:: insert_into_mo_integrals_erf_map
+
+    .. code:: text
+
+        subroutine insert_into_mo_integrals_erf_map(n_integrals,                 &
+        buffer_i, buffer_values, thr)
+
+    File: :file:`map_integrals_erf.irp.f`
+
+    Create new entry into MO map, or accumulate in an existing entry
+
+
+
+
+.. c:var:: int_erf_3_index
+
+    .. code:: text
+
+        double precision, allocatable	:: int_erf_3_index	(mo_tot_num,mo_tot_num,mo_tot_num)
+        double precision, allocatable	:: int_erf_3_index_exc	(mo_tot_num,mo_tot_num,mo_tot_num)
+
+    File: :file:`ints_erf_3_index.irp.f`
+
+    int_erf_3_index(i,j)     = <ij|ij> = (ii|jj) with the erf interaction 
+    int_erf_3_index_exc(i,j) = <ij|ji> = (ij|ij) with the erf interaction
+
+
+
+
+.. c:var:: int_erf_3_index_exc
+
+    .. code:: text
+
+        double precision, allocatable	:: int_erf_3_index	(mo_tot_num,mo_tot_num,mo_tot_num)
+        double precision, allocatable	:: int_erf_3_index_exc	(mo_tot_num,mo_tot_num,mo_tot_num)
+
+    File: :file:`ints_erf_3_index.irp.f`
+
+    int_erf_3_index(i,j)     = <ij|ij> = (ii|jj) with the erf interaction 
+    int_erf_3_index_exc(i,j) = <ij|ji> = (ij|ij) with the erf interaction
+
+
+
+
+.. c:var:: mo_bielec_integrals_erf_in_map
+
+    .. code:: text
+
+        logical	:: mo_bielec_integrals_erf_in_map
+
+    File: :file:`mo_bi_integrals_erf.irp.f`
+
+    If True, the map of MO bielectronic integrals is provided
+
+
+
+
+.. c:var:: mo_integrals_erf_cache
+
+    .. code:: text
+
+        double precision, allocatable	:: mo_integrals_erf_cache	(0:64*64*64*64)
+
+    File: :file:`map_integrals_erf.irp.f`
+
+    Cache of MO integrals for fast access
+
+
+
+
+.. c:var:: mo_integrals_erf_cache_max
+
+    .. code:: text
+
+        integer	:: mo_integrals_erf_cache_min
+        integer	:: mo_integrals_erf_cache_max
+
+    File: :file:`map_integrals_erf.irp.f`
+
+    Min and max values of the MOs for which the integrals are in the cache
+
+
+
+
+.. c:var:: mo_integrals_erf_cache_min
+
+    .. code:: text
+
+        integer	:: mo_integrals_erf_cache_min
+        integer	:: mo_integrals_erf_cache_max
+
+    File: :file:`map_integrals_erf.irp.f`
+
+    Min and max values of the MOs for which the integrals are in the cache
+
+
+
+
+.. c:var:: mo_integrals_erf_map
+
+    .. code:: text
+
+        type(map_type)	:: mo_integrals_erf_map
+
+    File: :file:`map_integrals_erf.irp.f`
+
+    MO integrals
+
+
+
+
+.. c:var:: mo_two_e_int_erf_jj
+
+    .. code:: text
+
+        double precision, allocatable	:: mo_two_e_int_erf_jj	(mo_tot_num,mo_tot_num)
+        double precision, allocatable	:: mo_two_e_int_erf_jj_exchange	(mo_tot_num,mo_tot_num)
+        double precision, allocatable	:: mo_two_e_int_erf_jj_anti	(mo_tot_num,mo_tot_num)
+
+    File: :file:`mo_bi_integrals_erf.irp.f`
+
+    mo_bielec_integral_jj(i,j) = J_ij mo_bielec_integral_jj_exchange(i,j) = K_ij mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij
+
+
+
+
+.. c:var:: mo_two_e_int_erf_jj_anti
+
+    .. code:: text
+
+        double precision, allocatable	:: mo_two_e_int_erf_jj	(mo_tot_num,mo_tot_num)
+        double precision, allocatable	:: mo_two_e_int_erf_jj_exchange	(mo_tot_num,mo_tot_num)
+        double precision, allocatable	:: mo_two_e_int_erf_jj_anti	(mo_tot_num,mo_tot_num)
+
+    File: :file:`mo_bi_integrals_erf.irp.f`
+
+    mo_bielec_integral_jj(i,j) = J_ij mo_bielec_integral_jj_exchange(i,j) = K_ij mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij
+
+
+
+
+.. c:var:: mo_two_e_int_erf_jj_anti_from_ao
+
+    .. code:: text
+
+        double precision, allocatable	:: mo_two_e_int_erf_jj_from_ao	(mo_tot_num,mo_tot_num)
+        double precision, allocatable	:: mo_two_e_int_erf_jj_exchange_from_ao	(mo_tot_num,mo_tot_num)
+        double precision, allocatable	:: mo_two_e_int_erf_jj_anti_from_ao	(mo_tot_num,mo_tot_num)
+
+    File: :file:`mo_bi_integrals_erf.irp.f`
+
+    mo_bielec_integral_jj_from_ao(i,j) = J_ij mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij
+
+
+
+
+.. c:var:: mo_two_e_int_erf_jj_exchange
+
+    .. code:: text
+
+        double precision, allocatable	:: mo_two_e_int_erf_jj	(mo_tot_num,mo_tot_num)
+        double precision, allocatable	:: mo_two_e_int_erf_jj_exchange	(mo_tot_num,mo_tot_num)
+        double precision, allocatable	:: mo_two_e_int_erf_jj_anti	(mo_tot_num,mo_tot_num)
+
+    File: :file:`mo_bi_integrals_erf.irp.f`
+
+    mo_bielec_integral_jj(i,j) = J_ij mo_bielec_integral_jj_exchange(i,j) = K_ij mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij
+
+
+
+
+.. c:var:: mo_two_e_int_erf_jj_exchange_from_ao
+
+    .. code:: text
+
+        double precision, allocatable	:: mo_two_e_int_erf_jj_from_ao	(mo_tot_num,mo_tot_num)
+        double precision, allocatable	:: mo_two_e_int_erf_jj_exchange_from_ao	(mo_tot_num,mo_tot_num)
+        double precision, allocatable	:: mo_two_e_int_erf_jj_anti_from_ao	(mo_tot_num,mo_tot_num)
+
+    File: :file:`mo_bi_integrals_erf.irp.f`
+
+    mo_bielec_integral_jj_from_ao(i,j) = J_ij mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij
+
+
+
+
+.. c:var:: mo_two_e_int_erf_jj_from_ao
+
+    .. code:: text
+
+        double precision, allocatable	:: mo_two_e_int_erf_jj_from_ao	(mo_tot_num,mo_tot_num)
+        double precision, allocatable	:: mo_two_e_int_erf_jj_exchange_from_ao	(mo_tot_num,mo_tot_num)
+        double precision, allocatable	:: mo_two_e_int_erf_jj_anti_from_ao	(mo_tot_num,mo_tot_num)
+
+    File: :file:`mo_bi_integrals_erf.irp.f`
+
+    mo_bielec_integral_jj_from_ao(i,j) = J_ij mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij
+
+
+
+
+.. c:var:: read_mo_integrals_erf
+
+    .. code:: text
+
+        logical	:: read_mo_integrals_erf
+        logical	:: write_mo_integrals_erf
+
+    File: :file:`read_write_erf.irp.f`
+
+    Flag to read or write the |MO| erf integrals
+
+
+
+
+.. c:var:: write_mo_integrals_erf
+
+    .. code:: text
+
+        logical	:: read_mo_integrals_erf
+        logical	:: write_mo_integrals_erf
+
+    File: :file:`read_write_erf.irp.f`
+
+    Flag to read or write the |MO| erf integrals
+
+
+
+
+Subroutines / functions
+-----------------------
+
+
+
+.. c:function:: add_integrals_to_map_erf
+
+    .. code:: text
+
+        subroutine add_integrals_to_map_erf(mask_ijkl)
+
+    File: :file:`mo_bi_integrals_erf.irp.f`
+
+    Adds integrals to tha MO map according to some bitmask
+
+
+
+
+
+.. c:function:: clear_mo_erf_map
+
+    .. code:: text
+
+        subroutine clear_mo_erf_map
+
+    File: :file:`mo_bi_integrals_erf.irp.f`
+
+    Frees the memory of the MO map
+
+
+
+
+
+.. c:function:: get_mo_bielec_integral_erf
+
+    .. code:: text
+
+        double precision function get_mo_bielec_integral_erf(i,j,k,l,map)
+
+    File: :file:`map_integrals_erf.irp.f`
+
+    Returns one integral <ij|kl> in the MO basis
+
+
+
+
+
+.. c:function:: get_mo_bielec_integrals_erf
+
+    .. code:: text
+
+        subroutine get_mo_bielec_integrals_erf(j,k,l,sze,out_val,map)
+
+    File: :file:`map_integrals_erf.irp.f`
+
+    Returns multiple integrals <ij|kl> in the MO basis, all i for j,k,l fixed.
+
+
+
+
+
+.. c:function:: get_mo_bielec_integrals_erf_coulomb_ii
+
+    .. code:: text
+
+        subroutine get_mo_bielec_integrals_erf_coulomb_ii(k,l,sze,out_val,map)
+
+    File: :file:`map_integrals_erf.irp.f`
+
+    Returns multiple integrals <ki|li> k(1)i(2) 1/r12 l(1)i(2) :: out_val(i1) for k,l fixed.
+
+
+
+
+
+.. c:function:: get_mo_bielec_integrals_erf_exch_ii
+
+    .. code:: text
+
+        subroutine get_mo_bielec_integrals_erf_exch_ii(k,l,sze,out_val,map)
+
+    File: :file:`map_integrals_erf.irp.f`
+
+    Returns multiple integrals <ki|il> k(1)i(2) 1/r12 i(1)l(2) :: out_val(i1) for k,l fixed.
+
+
+
+
+
+.. c:function:: get_mo_bielec_integrals_erf_i1j1
+
+    .. code:: text
+
+        subroutine get_mo_bielec_integrals_erf_i1j1(k,l,sze,out_array,map)
+
+    File: :file:`map_integrals_erf.irp.f`
+
+    Returns multiple integrals <ik|jl> in the MO basis, all i(1)j(1) erf(mu_erf * r12) /r12 k(2)l(2) i, j for k,l fixed.
+
+
+
+
+
+.. c:function:: get_mo_bielec_integrals_erf_ij
+
+    .. code:: text
+
+        subroutine get_mo_bielec_integrals_erf_ij(k,l,sze,out_array,map)
+
+    File: :file:`map_integrals_erf.irp.f`
+
+    Returns multiple integrals <ij|kl> in the MO basis, all i(1)j(2) 1/r12 k(1)l(2) i, j for k,l fixed.
+
+
+
+
+
+.. c:function:: get_mo_erf_map_size
+
+    .. code:: text
+
+        integer*8 function get_mo_erf_map_size()
+
+    File: :file:`map_integrals_erf.irp.f`
+
+    Return the number of elements in the MO map
+
+
+
+
+
+.. c:function:: load_mo_integrals_erf
+
+    .. code:: text
+
+        integer function load_mo_integrals_erf(filename)
+
+    File: :file:`map_integrals_erf.irp.f`
+
+    Read from disk the $ao integrals
+
+
+
+
+
+.. c:function:: mo_bielec_integral_erf
+
+    .. code:: text
+
+        double precision function mo_bielec_integral_erf(i,j,k,l)
+
+    File: :file:`map_integrals_erf.irp.f`
+
+    Returns one integral <ij|kl> in the MO basis
+
+
+
+
+
+.. c:function:: mo_bielec_integrals_erf_index
+
+    .. code:: text
+
+        subroutine mo_bielec_integrals_erf_index(i,j,k,l,i1)
+
+    File: :file:`mo_bi_integrals_erf.irp.f`
+
+    Computes an unique index for i,j,k,l integrals
+
+
+
+
+
+.. c:function:: provide_all_mo_integrals_erf
+
+    .. code:: text
+
+        subroutine provide_all_mo_integrals_erf
+
+    File: :file:`mo_bi_integrals_erf.irp.f`
+
+    
+
+
+
+
+
+.. c:function:: save_erf_bi_elec_integrals_mo
+
+    .. code:: text
+
+        subroutine save_erf_bi_elec_integrals_mo
+
+    File: :file:`routines_save_integrals_erf.irp.f`
+
+    
+
+
+
+
+
+.. c:function:: save_erf_bielec_ints_mo_into_ints_mo
+
+    .. code:: text
+
+        subroutine save_erf_bielec_ints_mo_into_ints_mo
+
+    File: :file:`routines_save_integrals_erf.irp.f`
+
+    
+
+

docs/source/modules/scf_utils.rst

@@ -0,0 +1,375 @@
+.. _scf_utils:
+
+.. program:: scf_utils
+
+.. default-role:: option
+
+=========
+scf_utils
+=========
+
+
+
+The scf_utils module performs *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 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: 0.1
+
+.. 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:: no_oa_or_av_opt
+
+    If true, leave the active orbitals untouched in the SCF procedure
+
+    Default: False
+
+
+Providers
+---------
+
+
+.. c:var:: eigenvalues_fock_matrix_ao
+
+    .. code:: text
+
+        double precision, allocatable	:: eigenvalues_fock_matrix_ao	(AO_num)
+        double precision, allocatable	:: eigenvectors_fock_matrix_ao	(AO_num,AO_num)
+
+    File: :file:`diis.irp.f`
+
+    Eigenvalues and eigenvectors of the Fock matrix over the AO basis
+
+
+
+
+.. c:var:: eigenvectors_fock_matrix_ao
+
+    .. code:: text
+
+        double precision, allocatable	:: eigenvalues_fock_matrix_ao	(AO_num)
+        double precision, allocatable	:: eigenvectors_fock_matrix_ao	(AO_num,AO_num)
+
+    File: :file:`diis.irp.f`
+
+    Eigenvalues and eigenvectors of the Fock matrix over the AO basis
+
+
+
+
+.. c:var:: eigenvectors_fock_matrix_mo
+
+    .. code:: text
+
+        double precision, allocatable	:: eigenvectors_fock_matrix_mo	(ao_num,mo_tot_num)
+
+    File: :file:`diagonalize_fock.irp.f`
+
+    Eigenvector of the Fock matrix in the MO basis obtained with level shift.
+
+
+
+
+.. c:var:: extrapolate_fock_matrix
+
+    .. code:: text
+
+        subroutine extrapolate_Fock_matrix(      &
+        error_matrix_DIIS,Fock_matrix_DIIS,    &
+        Fock_matrix_AO_,size_Fock_matrix_AO,   &
+        iteration_SCF,dim_DIIS                 &
+        )
+
+    File: :file:`roothaan_hall_scf.irp.f`
+
+    Compute the extrapolated Fock matrix using the DIIS procedure
+
+
+
+
+.. c:var:: fock_matrix_ao
+
+    .. code:: text
+
+        double precision, allocatable	:: fock_matrix_ao	(ao_num,ao_num)
+
+    File: :file:`fock_matrix.irp.f`
+
+    Fock matrix in AO basis set
+
+
+
+
+.. c:var:: fock_matrix_diag_mo
+
+    .. code:: text
+
+        double precision, allocatable	:: fock_matrix_mo	(mo_tot_num,mo_tot_num)
+        double precision, allocatable	:: fock_matrix_diag_mo	(mo_tot_num)
+
+    File: :file:`fock_matrix.irp.f`
+
+    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 
+
+
+
+
+
+.. c:var:: fock_matrix_mo
+
+    .. code:: text
+
+        double precision, allocatable	:: fock_matrix_mo	(mo_tot_num,mo_tot_num)
+        double precision, allocatable	:: fock_matrix_diag_mo	(mo_tot_num)
+
+    File: :file:`fock_matrix.irp.f`
+
+    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 
+
+
+
+
+
+.. c:var:: fock_matrix_mo_alpha
+
+    .. code:: text
+
+        double precision, allocatable	:: fock_matrix_mo_alpha	(mo_tot_num,mo_tot_num)
+
+    File: :file:`fock_matrix.irp.f`
+
+    Fock matrix on the MO basis
+
+
+
+
+.. c:var:: fock_matrix_mo_beta
+
+    .. code:: text
+
+        double precision, allocatable	:: fock_matrix_mo_beta	(mo_tot_num,mo_tot_num)
+
+    File: :file:`fock_matrix.irp.f`
+
+    Fock matrix on the MO basis
+
+
+
+
+.. c:var:: fps_spf_matrix_ao
+
+    .. code:: text
+
+        double precision, allocatable	:: fps_spf_matrix_ao	(AO_num,AO_num)
+
+    File: :file:`diis.irp.f`
+
+    Commutator FPS - SPF
+
+
+
+
+.. c:var:: fps_spf_matrix_mo
+
+    .. code:: text
+
+        double precision, allocatable	:: fps_spf_matrix_mo	(mo_tot_num,mo_tot_num)
+
+    File: :file:`diis.irp.f`
+
+    Commutator FPS - SPF in MO basis
+
+
+
+
+.. c:var:: scf_density_matrix_ao
+
+    .. code:: text
+
+        double precision, allocatable	:: scf_density_matrix_ao	(ao_num,ao_num)
+
+    File: :file:`scf_density_matrix_ao.irp.f`
+
+    S^{-1}.P.S^{-1}  where P = C.C^t
+
+
+
+
+.. c:var:: scf_density_matrix_ao_alpha
+
+    .. code:: text
+
+        double precision, allocatable	:: scf_density_matrix_ao_alpha	(ao_num,ao_num)
+
+    File: :file:`scf_density_matrix_ao.irp.f`
+
+    S^{-1}.P_alpha.S^{-1}
+
+
+
+
+.. c:var:: scf_density_matrix_ao_beta
+
+    .. code:: text
+
+        double precision, allocatable	:: scf_density_matrix_ao_beta	(ao_num,ao_num)
+
+    File: :file:`scf_density_matrix_ao.irp.f`
+
+    S^{-1}.P_beta.S^{-1}
+
+
+
+
+.. c:var:: scf_energy
+
+    .. code:: text
+
+        double precision	:: scf_energy
+
+    File: :file:`fock_matrix.irp.f`
+
+    Hartree-Fock energy
+
+
+
+
+.. c:var:: threshold_diis_nonzero
+
+    .. code:: text
+
+        double precision	:: threshold_diis_nonzero
+
+    File: :file:`diis.irp.f`
+
+    If threshold_DIIS is zero, choose sqrt(thresh_scf)
+
+
+
+
+Subroutines / functions
+-----------------------
+
+
+
+.. c:function:: damping_scf
+
+    .. code:: text
+
+        subroutine damping_SCF
+
+    File: :file:`damping_scf.irp.f`
+
+    
+
+
+
+
+
+.. c:function:: huckel_guess
+
+    .. code:: text
+
+        subroutine huckel_guess
+
+    File: :file:`huckel.irp.f`
+
+    Build the MOs using the extended Huckel model
+
+
+
+
+
+.. c:function:: roothaan_hall_scf
+
+    .. code:: text
+
+        subroutine Roothaan_Hall_SCF
+
+    File: :file:`roothaan_hall_scf.irp.f`
+
+    Roothaan-Hall algorithm for SCF Hartree-Fock calculation
+
+

docs/source/modules/tools.rst

@@ -90,6 +90,20 @@ Subroutines / functions
 
 
 
+.. c:function:: routine
+
+    .. code:: text
+
+        subroutine routine
+
+    File: :file:`write_integrals_erf.irp.f`
+
+    
+
+
+
+
+
 .. c:function:: save_natorb
 
     .. code:: text
@@ -104,6 +118,22 @@ Subroutines / functions
 
 
 
+.. c:function:: save_one_body_dm
+
+    .. code:: text
+
+        subroutine save_one_body_dm
+
+    File: :file:`save_one_body_dm.irp.f`
+
+    programs that computes the one body density on the mo basis for alpha and beta electrons from the wave function stored in the EZFIO folder, and then save it into the EZFIO folder aux_quantities. 
+    Then, the global variable data_one_body_alpha_dm_mo and data_one_body_beta_dm_mo will automatically read the density in a further calculation. 
+    This can be used to perform dampin on the density in RS-DFT calculation (see the density_for_dft module).
+
+
+
+
+
 .. c:function:: save_ortho_mos
 
     .. code:: text

docs/source/programmers_guide/index_providers.rst

@@ -225,7 +225,6 @@ Index of Providers
 * :c:data:`exchange_functional`
 * :c:data:`expected_s2`
 * :c:data:`extra_e_contrib_density`
-* :c:data:`extra_energy_contrib_from_density`
 * :c:data:`extrapolate_fock_matrix`
 * :c:data:`extrapolated_energy`
 * :c:data:`ezfio_filename`

src/dft_utils_two_body/.gitignore

@@ -0,0 +1 @@
+../../data/module_gitignore

src/fci/.gitignore

@@ -0,0 +1 @@
+../../data/module_gitignore

src/hartree_fock/.gitignore

@@ -0,0 +1 @@
+../../data/module_gitignore

src/kohn_sham/.gitignore

@@ -0,0 +1 @@
+../../data/module_gitignore

src/kohn_sham_rs/.gitignore

@@ -0,0 +1 @@
+../../data/module_gitignore

src/slave/.gitignore

@@ -0,0 +1 @@
+../../data/module_gitignore