merge with toto

2024-09-27 03:51:01 +02:00 · 2018-12-21 11:47:07 +01:00 · 2018-12-21 11:47:07 +01:00 · be17b9b064
commit be17b9b064
parent 045ebc9441 4abb7c9444
53 changed files with 1556 additions and 1177 deletions
--- a/37
+++ b/37
@ -1,3 +1,16 @@
 * Virer tous les modules qui sont dans plugins
 # qp_module
 * Permettre aux utilisateurs de facilement deposer des plugins dans plugins via une commande
 * Permettre de descendre plus bas dans l'arborescence de plugins pour permettre des `git clone` dans le repertoire plugins
 * Mettre les fichiers de test dans le directory source
 * Mettre le fichier LIB
 * Mettre les fichiers install.sh dans les modules externes
 # Web/doc
 * Creer une page web pas trop degueu et la mettre ici : http://lcpq.github.io/quantum_package
 * Manu : README 
  * data_energy_and_density
  * dft_keywords
@ -5,17 +18,17 @@
  * dft_utils_one_body
  * dm_for_dft
  * integrals_erf
 # Exterieur
 * Molden format : http://cheminf.cmbi.ru.nl/molden/molden_format.html
 * Virer tous les modules qui sont dans plugins
 * Permettre aux utilisateurs de facilement deposer des plugins dans plugins via une commande
 * Permettre de descendre plus bas dans l'arborescence de plugins pour permettre des `git clone` dans le repertoire plugins
 * Mettre les fichiers de test dans le directory source
 * Separer les integrales bielectroniques en AO et MO
 * Creer une page web pas trop degueu et la mettre ici : http://lcpq.github.io/quantum_package
 * Un module pour lire les integrales Moleculaires depuis un FCIDUMP
 * Un module pour lire des integrales Atomiques (voir module de Mimi pour lire les AO Slater)
-* Plus de tests:
+
 # Tests:
  * CIS
  * CISD
@ -27,7 +40,7 @@
  * DFT
-* User doc:
+# User doc:
  * qp_create_ezfio_from_xyz
  * qp_set_frozen_core 
@ -42,12 +55,12 @@
  * Running in parallel
  * Parameters for selection (Generators/selectors)
-* Programmers doc:
+# Programmers doc:
  * Example : Simple Hartree-Fock program from scratch
  * Examples : subroutine example_module
-* Config file for Cray
+# Config file for Cray
-* Implicit none obligatoire
+
 # EZFIO sans fork
 * EZFIO sans fork
--- a/config/gfortran.cfg
+++ b/config/gfortran.cfg
@ -35,14 +35,14 @@ OPENMP  : 1          ; Append OpenMP flags
 #                           -ffast-math and the Fortran-specific
 #                           -fno-protect-parens and -fstack-arrays.
 [OPT]
-FCFLAGS : -Ofast
+FCFLAGS : -Ofast 
 # Profiling flags
 #################
 #
 [PROFILE]
 FC      : -p -g
-FCFLAGS : -Ofast 
+FCFLAGS : -Ofast  
 # Debugging flags
 #################
@ -51,7 +51,7 @@ FCFLAGS : -Ofast
 # -g           : Extra debugging information
 #
 [DEBUG]
-FCFLAGS : -fcheck=all -g
+FCFLAGS : -fcheck=all -g 
 # OpenMP flags
 #################
--- a/config/gfortran_avx.cfg
+++ b/config/gfortran_avx.cfg
@ -35,7 +35,7 @@ OPENMP  : 1          ; Append OpenMP flags
 #                           -ffast-math and the Fortran-specific
 #                           -fno-protect-parens and -fstack-arrays.
 [OPT]
-FCFLAGS : -Ofast 
+FCFLAGS : -Ofast  
 # Profiling flags
 #################
@ -51,7 +51,7 @@ FCFLAGS : -Ofast
 # -g           : Extra debugging information
 #
 [DEBUG]
-FCFLAGS : -fcheck=all -g
+FCFLAGS : -fcheck=all -g 
 # OpenMP flags
 #################
--- a/config/gfortran_debug.cfg
+++ b/config/gfortran_debug.cfg
@ -35,14 +35,14 @@ OPENMP  : 1          ; Append OpenMP flags
 #                           -ffast-math and the Fortran-specific
 #                           -fno-protect-parens and -fstack-arrays.
 [OPT]
-FCFLAGS : -Ofast 
+FCFLAGS : -Ofast  
 # Profiling flags
 #################
 #
 [PROFILE]
 FC      : -p -g
-FCFLAGS : -Ofast 
+FCFLAGS : -Ofast  
 # Debugging flags
 #################
@ -51,7 +51,7 @@ FCFLAGS : -Ofast
 # -g           : Extra debugging information
 #
 [DEBUG]
-FCFLAGS : -g -msse4.2  -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant 
+FCFLAGS : -g -msse4.2  -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant  
 # OpenMP flags
 #################
--- a/config/gfortran_mpi.cfg
+++ b/config/gfortran_mpi.cfg
@ -35,14 +35,14 @@ OPENMP  : 1          ; Append OpenMP flags
 #                           -ffast-math and the Fortran-specific
 #                           -fno-protect-parens and -fstack-arrays.
 [OPT]
-FCFLAGS : -Ofast -msse4.2
+FCFLAGS : -Ofast -msse4.2 
 # Profiling flags
 #################
 #
 [PROFILE]
 FC      : -p -g
-FCFLAGS : -Ofast  -msse4.2
+FCFLAGS : -Ofast  -msse4.2 
 # Debugging flags
 #################
@ -51,7 +51,7 @@ FCFLAGS : -Ofast  -msse4.2
 # -g           : Extra debugging information
 #
 [DEBUG]
-FCFLAGS : -fcheck=all -g
+FCFLAGS : -fcheck=all -g 
 # OpenMP flags
 #################
--- a/config/ifort.cfg
+++ b/config/ifort.cfg
@ -32,14 +32,14 @@ OPENMP  : 1          ; Append OpenMP flags
 #
 [OPT]
 FC       : -traceback
-FCFLAGS  : -xAVX  -O2 -ip -ftz -g
+FCFLAGS  : -xAVX  -O2 -ip -ftz -g 
 # Profiling flags
 #################
 #
 [PROFILE]
 FC       : -p -g
-FCFLAGS  : -xSSE4.2 -O2 -ip -ftz
+FCFLAGS  : -xSSE4.2 -O2 -ip -ftz 
 # Debugging flags
 #################
@ -52,7 +52,7 @@ FCFLAGS  : -xSSE4.2 -O2 -ip -ftz
 #
 [DEBUG]
 FC      : -g -traceback
-FCFLAGS : -xSSE2 -C -fpe0 
+FCFLAGS : -xSSE2 -C -fpe0  -implicitnone
 # OpenMP flags
 #################
--- a/config/ifort_debug.cfg
+++ b/config/ifort_debug.cfg
@ -32,14 +32,16 @@ OPENMP  : 1          ; Append OpenMP flags
 #
 [OPT]
 FC       : -traceback
-FCFLAGS  : -xAVX  -O2 -ip -ftz -g
+FCFLAGS  : -xAVX  -O2 -ip -ftz -g 
 # Profiling flags
 #################
 #
 [PROFILE]
 FC       : -p -g
-FCFLAGS  : -xSSE4.2 -O2 -ip -ftz
+FCFLAGS  : -xSSE4.2 -O2 -ip -ftz 
 # Debugging flags
 #################
@ -52,7 +54,8 @@ FCFLAGS  : -xSSE4.2 -O2 -ip -ftz
 #
 [DEBUG]
 FC      : -g -traceback
-FCFLAGS : -xSSE4.2 -C -fpe0 
+FCFLAGS : -xSSE4.2 -C -fpe0  -implicitnone
 # OpenMP flags
 #################
--- a/config/ifort_mpi.cfg
+++ b/config/ifort_mpi.cfg
@ -31,14 +31,16 @@ OPENMP  : 1          ; Append OpenMP flags
 # -ftz                       : Flushes denormal results to zero
 #
 [OPT]
-FCFLAGS  : -xSSE4.2 -O2 -ip -ftz -g -traceback 
+FCFLAGS  : -xSSE4.2 -O2 -ip -ftz -g -traceback  
 # !xAVX
 # Profiling flags
 #################
 #
 [PROFILE]
 FC       : -p -g
-FCFLAGS  : -xSSE4.2 -O2 -ip -ftz
+FCFLAGS  : -xSSE4.2 -O2 -ip -ftz 
 # Debugging flags
 #################
@ -51,7 +53,8 @@ FCFLAGS  : -xSSE4.2 -O2 -ip -ftz
 #
 [DEBUG]
 FC      : -g -traceback
-FCFLAGS : -xSSE2 -C -fpe0 
+FCFLAGS : -xSSE2 -C -fpe0  -implicitnone
 # OpenMP flags
 #################
--- a/config/sse4_avx2.cfg
+++ b/config/sse4_avx2.cfg
@ -1,62 +0,0 @@
 # Common flags
 ##############
 #
 # -mkl=[parallel|sequential] : Use the MKL library
 # --ninja                 : Allow the utilisation of ninja. It is mandatory !
 # --align=32                 : Align all provided arrays on a 32-byte boundary
 #
 [COMMON]
 FC           : ifort
 LAPACK_LIB   : -mkl=parallel
 IRPF90       : irpf90
 IRPF90_FLAGS : --ninja --align=32
 # Global options
 ################
 #
 # 1 : Activate
 # 0 : Deactivate
 # 
 [OPTION]
 MODE    : OPT        ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
 CACHE   : 1          ; Enable cache_compile.py
 OPENMP  : 1          ; Append OpenMP flags
 # Optimization flags
 ####################
 #
 # -xHost                     : Compile a binary optimized for the current architecture
 # -O2                        : O3 not better than O2.
 # -ip                        : Inter-procedural optimizations
 # -ftz                       : Flushes denormal results to zero
 #
 [OPT]
 FCFLAGS  : -axSSE4.2,AVX,CORE-AVX2 -O2 -ip -ftz -g -traceback
 # Profiling flags
 #################
 #
 [PROFILE]
 FC       : -p -g
 FCFLAGS  : -xSSE4.2 -O2 -ip -ftz
 # Debugging flags
 #################
 #
 # -traceback   : Activate backtrace on runtime
 # -fpe0        : All floating point exaceptions
 # -C           : Checks uninitialized variables,  array subscripts, etc...
 # -g           : Extra debugging information
 # -xSSE2       : Valgrind needs a very simple x86 executable
 #
 [DEBUG]
 FC      : -g -traceback
 FCFLAGS : -xSSE2 -C  -fpe0 
 # OpenMP flags
 #################
 #
 [OPENMP]
 FC           : -openmp
 IRPF90_FLAGS : --openmp 
--- a/config/travis.cfg
+++ b/config/travis.cfg
@ -35,14 +35,16 @@ OPENMP  : 1          ; Append OpenMP flags
 #                           -ffast-math and the Fortran-specific
 #                           -fno-protect-parens and -fstack-arrays.
 [OPT]
-FCFLAGS : -Ofast -march=native
+FCFLAGS : -Ofast -march=native 
 # Profiling flags
 #################
 #
 [PROFILE]
 FC      : -p -g 
-FCFLAGS : -Ofast 
+FCFLAGS : -Ofast  -fimplicit-none
 # Debugging flags
 #################
@ -51,7 +53,8 @@ FCFLAGS : -Ofast
 # -g           : Extra debugging information
 #
 [DEBUG]
-FCFLAGS : -Ofast -fcheck=all -g -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant 
+FCFLAGS : -Ofast -fcheck=all -g -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant  
 # OpenMP flags
 #################
--- a/docs/source/modules/ao_one_e_integrals.rst
+++ b/docs/source/modules/ao_one_e_integrals.rst
@ -738,6 +738,20 @@ Subroutines / functions
 .. c:function:: give_all_erf_kl_ao
    .. code:: text
        subroutine give_all_erf_kl_ao(integrals_ao,mu_in,C_center)
    File: :file:`pot_ao_erf_ints.irp.f`
    subroutine that returs all integrals over r of type erf(mu_in * |r-C_center|)/|r-C_center|
 .. c:function:: give_polynom_mult_center_mono_elec
    .. code:: text
@ -753,6 +767,34 @@ Subroutines / functions
 .. c:function:: give_polynom_mult_center_mono_elec_erf
    .. code:: text
        subroutine give_polynom_mult_center_mono_elec_erf(A_center,B_center,alpha,beta,power_A,power_B,C_center,n_pt_in,d,n_pt_out,mu_in)
    File: :file:`pot_ao_erf_ints.irp.f`
 .. c:function:: give_polynom_mult_center_mono_elec_erf_opt
    .. code:: text
        subroutine give_polynom_mult_center_mono_elec_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)
    File: :file:`pot_ao_erf_ints.irp.f`
 .. c:function:: int_gaus_pol
    .. code:: text
@ -783,6 +825,34 @@ Subroutines / functions
 .. c:function:: nai_pol_mult_erf
    .. code:: text
        double precision function NAI_pol_mult_erf(A_center,B_center,power_A,power_B,alpha,beta,C_center,n_pt_in,mu_in)
    File: :file:`pot_ao_erf_ints.irp.f`
 .. c:function:: nai_pol_mult_erf_ao
    .. code:: text
        double precision function NAI_pol_mult_erf_ao(i_ao,j_ao,mu_in,C_center)
    File: :file:`pot_ao_erf_ints.irp.f`
    computes the following integral : int[-infty;+infty] dr AO_i_ao (r) AO_j_ao(r) erf(mu_in * |r-C_center|)/|r-C_center|
 .. c:function:: overlap_bourrin_deriv_x
    .. code:: text
--- a/docs/source/modules/becke_numerical_grid.rst
+++ b/docs/source/modules/becke_numerical_grid.rst
@ -0,0 +1,82 @@
 .. _becke_numerical_grid:
 .. program:: becke_numerical_grid
 .. default-role:: option
 ====================
 Becke Numerical Grid
 ====================
 This module contains all quantities needed to build the 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. 
 For a simple example of how to use the grid, see 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:: n_points_integration_angular
    Number of angular points per atom for 3d numerical integration, needed for DFT for example [ 50 | 74 | 266 | 590 | 1202 | 2030 | 5810 ]
    Default: 590
 .. option:: n_points_radial_grid
    Number of radial points per atom for 3d numerical integration, needed for DFT for example
    Default: 60
--- a/docs/source/modules/bitmask.rst
+++ b/docs/source/modules/bitmask.rst
@ -793,6 +793,20 @@ Subroutines / functions
 .. c:function:: clear_bit_to_integer
    .. code:: text
        subroutine clear_bit_to_integer(i_physical,key,Nint)
    File: :file:`bitmasks_routines.irp.f`
    set to 0 the bit number i_physical in the bitstring key
 .. c:function:: debug_det
    .. code:: text
@ -821,6 +835,20 @@ Subroutines / functions
 .. c:function:: example_bitmask
    .. code:: text
        subroutine example_bitmask
    File: :file:`example.irp.f`
    subroutine that illustrates the main features available in bitmask
 .. c:function:: initialize_bitmask_to_restart_ones
    .. code:: text
@ -1185,6 +1213,20 @@ Subroutines / functions
 .. c:function:: set_bit_to_integer
    .. code:: text
        subroutine set_bit_to_integer(i_physical,key,Nint)
    File: :file:`bitmasks_routines.irp.f`
    set to 1 the bit number i_physical in the bitstring key
 .. c:function:: set_bitmask_hole_as_input
    .. code:: text
--- a/docs/source/modules/cassd.rst
+++ b/docs/source/modules/cassd.rst
@ -1,51 +0,0 @@
 .. _cassd:
 .. program:: cassd
 .. default-role:: option
 =====
 CASSD
 =====
 Selected |CAS-SD|. 
 EZFIO parameters
 ----------------
 .. option:: energy
   Calculated CAS-SD energy
 .. option:: energy_pt2
   Calculated selected CAS-SD energy with PT2 correction
 .. option:: do_ddci
   If true, remove purely inactive double excitations
   Default: False
 .. option:: do_only_1h1p
   If true, do only one hole/one particle excitations
   Default: False
 .. option:: do_singles
   If true, do only single excitations
   Default: True
 .. option:: do_doubles
   If true, do only double excitations
   Default: True
--- a/docs/source/modules/champ.rst
+++ b/docs/source/modules/champ.rst
@ -1,30 +0,0 @@
 .. _champ:
 .. program:: champ
 .. default-role:: option
 ===============
 CHAMP Interface
 ===============
 For multi-state calculations, to extract state 2 use:
 .. code-block:: bash
   QP_STATE=2 qp_run save_for_champ x.ezfio
 (state 1 is the ground state).
 EZFIO parameters
 ----------------
 .. option:: ci_threshold
   Threshold on the CI coefficients as in QMCChem
   Default: 1.e-8
--- a/docs/source/modules/cis.rst
+++ b/docs/source/modules/cis.rst
@ -34,6 +34,20 @@ Subroutines / functions
 .. c:function:: cis
    .. code:: text
        subroutine cis
    File: :file:`cis.irp.f`
    Configuration Interaction with Single excitations.
 .. c:function:: h_apply_cis
    .. code:: text
--- a/docs/source/modules/cisd.rst
+++ b/docs/source/modules/cisd.rst
@ -34,15 +34,15 @@ Subroutines / functions
-.. c:function:: cis
+.. c:function:: cisd
    .. code:: text
-        subroutine cis
+        subroutine cisd
    File: :file:`cisd.irp.f`
-    
+    Configuration Interaction with Single and Double excitations.
--- a/docs/source/modules/data_energy_and_density.rst
+++ b/docs/source/modules/data_energy_and_density.rst
@ -0,0 +1,71 @@
 .. _data_energy_and_density:
 .. program:: data_energy_and_density
 .. 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
 Subroutines / functions
 -----------------------
 .. c:function:: routine
    .. code:: text
        subroutine routine
    File: :file:`save_one_body_dm.irp.f`
 .. 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 data_energy_and_density. 
    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).
--- a/docs/source/modules/davidson.rst
+++ b/docs/source/modules/davidson.rst
@ -191,6 +191,19 @@ Providers
 .. c:var:: psi_energy_bielec
    .. code:: text
        double precision, allocatable	:: psi_energy_bielec	(N_states)
    File: :file:`u0_h_u0_bielec.irp.f`
    Energy of the current wave function
 .. c:var:: psi_energy_with_nucl_rep
    .. code:: text
@ -378,6 +391,112 @@ Subroutines / functions
 .. c:function:: h_s2_u_0_bielec_nstates_openmp
    .. code:: text
        subroutine H_S2_u_0_bielec_nstates_openmp(v_0,s_0,u_0,N_st,sze)
    File: :file:`u0_h_u0_bielec.irp.f`
    Computes v_0 = H|u_0> and s_0 = S^2 |u_0> 
    Assumes that the determinants are in psi_det 
    istart, iend, ishift, istep are used in ZMQ parallelization.
 .. c:function:: h_s2_u_0_bielec_nstates_openmp_work
    .. code:: text
        subroutine H_S2_u_0_bielec_nstates_openmp_work(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
    File: :file:`u0_h_u0_bielec.irp.f`
    Computes v_t = H|u_t> and s_t = S^2 |u_t> 
    Default should be 1,N_det,0,1
 .. c:function:: h_s2_u_0_bielec_nstates_openmp_work_1
    .. code:: text
        subroutine H_S2_u_0_bielec_nstates_openmp_work_1(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
    File: :file:`u0_h_u0_bielec.irp.f_template_457`
    Computes v_t = H|u_t> and s_t = S^2 |u_t> 
    Default should be 1,N_det,0,1
 .. c:function:: h_s2_u_0_bielec_nstates_openmp_work_2
    .. code:: text
        subroutine H_S2_u_0_bielec_nstates_openmp_work_2(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
    File: :file:`u0_h_u0_bielec.irp.f_template_457`
    Computes v_t = H|u_t> and s_t = S^2 |u_t> 
    Default should be 1,N_det,0,1
 .. c:function:: h_s2_u_0_bielec_nstates_openmp_work_3
    .. code:: text
        subroutine H_S2_u_0_bielec_nstates_openmp_work_3(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
    File: :file:`u0_h_u0_bielec.irp.f_template_457`
    Computes v_t = H|u_t> and s_t = S^2 |u_t> 
    Default should be 1,N_det,0,1
 .. c:function:: h_s2_u_0_bielec_nstates_openmp_work_4
    .. code:: text
        subroutine H_S2_u_0_bielec_nstates_openmp_work_4(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
    File: :file:`u0_h_u0_bielec.irp.f_template_457`
    Computes v_t = H|u_t> and s_t = S^2 |u_t> 
    Default should be 1,N_det,0,1
 .. c:function:: h_s2_u_0_bielec_nstates_openmp_work_n_int
    .. code:: text
        subroutine H_S2_u_0_bielec_nstates_openmp_work_N_int(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
    File: :file:`u0_h_u0_bielec.irp.f_template_457`
    Computes v_t = H|u_t> and s_t = S^2 |u_t> 
    Default should be 1,N_det,0,1
 .. c:function:: h_s2_u_0_nstates_openmp
    .. code:: text
@ -517,6 +636,22 @@ Subroutines / functions
 .. c:function:: u_0_h_u_0_bielec
    .. code:: text
        subroutine u_0_H_u_0_bielec(e_0,u_0,n,keys_tmp,Nint,N_st,sze)
    File: :file:`u0_h_u0_bielec.irp.f`
    Computes e_0 = <u_0|H|u_0>/<u_0|u_0> 
    n : number of determinants 
 .. c:function:: zmq_get_n_states_diag
    .. code:: text
--- a/docs/source/modules/davidson_dressed.rst
+++ b/docs/source/modules/davidson_dressed.rst
@ -0,0 +1,106 @@
 .. _davidson_dressed:
 .. program:: davidson_dressed
 .. default-role:: option
 ===============
 DavidsonDressed
 ===============
 Davidson with single-column dressing.
 Providers
 ---------
 .. c:var:: ci_eigenvectors_dressed
    .. code:: text
        double precision, allocatable	:: ci_electronic_energy_dressed	(N_states_diag)
        double precision, allocatable	:: ci_eigenvectors_dressed	(N_det,N_states_diag)
        double precision, allocatable	:: ci_eigenvectors_s2_dressed	(N_states_diag)
    File: :file:`diagonalize_ci.irp.f`
    Eigenvectors/values of the CI matrix
 .. c:var:: ci_eigenvectors_s2_dressed
    .. code:: text
        double precision, allocatable	:: ci_electronic_energy_dressed	(N_states_diag)
        double precision, allocatable	:: ci_eigenvectors_dressed	(N_det,N_states_diag)
        double precision, allocatable	:: ci_eigenvectors_s2_dressed	(N_states_diag)
    File: :file:`diagonalize_ci.irp.f`
    Eigenvectors/values of the CI matrix
 .. c:var:: ci_electronic_energy_dressed
    .. code:: text
        double precision, allocatable	:: ci_electronic_energy_dressed	(N_states_diag)
        double precision, allocatable	:: ci_eigenvectors_dressed	(N_det,N_states_diag)
        double precision, allocatable	:: ci_eigenvectors_s2_dressed	(N_states_diag)
    File: :file:`diagonalize_ci.irp.f`
    Eigenvectors/values of the CI matrix
 .. c:var:: ci_energy_dressed
    .. code:: text
        double precision, allocatable	:: ci_energy_dressed	(N_states_diag)
    File: :file:`diagonalize_ci.irp.f`
    N_states lowest eigenvalues of the CI matrix
 .. c:var:: h_matrix_dressed
    .. code:: text
        double precision, allocatable	:: h_matrix_dressed	(N_det,N_det)
    File: :file:`diagonalize_ci.irp.f`
    Dressed H with Delta_ij
 Subroutines / functions
 -----------------------
 .. c:function:: diagonalize_ci_dressed
    .. code:: text
        subroutine diagonalize_CI_dressed
    File: :file:`diagonalize_ci.irp.f`
    Replace the coefficients of the CI states by the coefficients of the eigenstates of the CI matrix
--- a/docs/source/modules/davidson_undressed.rst
+++ b/docs/source/modules/davidson_undressed.rst
@ -1,6 +1,6 @@
-.. _davidsonundressed:
+.. _davidson_undressed:
-.. program:: davidsonundressed
+.. program:: davidson_undressed
 .. default-role:: option
--- a/docs/source/modules/davidsondressed.rst
+++ b/docs/source/modules/davidsondressed.rst
@ -1,13 +0,0 @@
 .. _davidsondressed:
 .. program:: davidsondressed
 .. default-role:: option
 ===============
 DavidsonDressed
 ===============
 Davidson with single-column dressing.
--- a/docs/source/modules/debug.rst
+++ b/docs/source/modules/debug.rst
@ -1,12 +0,0 @@
 .. _debug:
 .. program:: debug
 .. default-role:: option
 =====
 debug
 =====
 Debugging module.
--- a/docs/source/modules/density_for_dft.rst
+++ b/docs/source/modules/density_for_dft.rst
@ -0,0 +1,11 @@
 .. _density_for_dft:
 .. program:: density_for_dft
 .. default-role:: option
 ==========
 DM_for_dft
 ==========
--- a/docs/source/modules/determinants.rst
+++ b/docs/source/modules/determinants.rst
@ -57,12 +57,6 @@ EZFIO parameters
    Default: 0.99
 .. option:: threshold_selectors
    Thresholds on selectors (fraction of the square of the norm)
    Default: 0.999
 .. option:: n_int
    Number of integers required to represent bitstrings (set in module :ref:`bitmask`)
@ -668,20 +662,6 @@ Providers
 .. c:var:: one_body_dm_mo_alpha_old
    .. code:: text
        double precision, allocatable	:: one_body_dm_mo_alpha_old	(mo_tot_num,mo_tot_num,N_states)
        double precision, allocatable	:: one_body_dm_mo_beta_old	(mo_tot_num,mo_tot_num,N_states)
    File: :file:`density_matrix.irp.f`
    Alpha and beta one-body density matrix for each state
 .. c:var:: one_body_dm_mo_beta
    .. code:: text
@ -710,20 +690,6 @@ Providers
 .. c:var:: one_body_dm_mo_beta_old
    .. code:: text
        double precision, allocatable	:: one_body_dm_mo_alpha_old	(mo_tot_num,mo_tot_num,N_states)
        double precision, allocatable	:: one_body_dm_mo_beta_old	(mo_tot_num,mo_tot_num,N_states)
    File: :file:`density_matrix.irp.f`
    Alpha and beta one-body density matrix for each state
 .. c:var:: one_body_dm_mo_diff
    .. code:: text
@ -1359,6 +1325,19 @@ Providers
 .. c:var:: psi_energy_h_core
    .. code:: text
        double precision, allocatable	:: psi_energy_h_core	(N_states)
    File: :file:`psi_energy_mono_elec.irp.f`
    psi_energy_h_core                = <Psi| h_{core} |Psi> computed using the one_body_dm_mo_alpha+one_body_dm_mo_beta and mo_mono_elec_integral
 .. c:var:: psi_non_cas
    .. code:: text
@ -1685,20 +1664,6 @@ Subroutines / functions
 .. c:function:: apply_mono
    .. code:: text
        subroutine apply_mono(i_hole,i_particle,ispin_excit,key_in,Nint)
    File: :file:`excitations_utils.irp.f`
 .. c:function:: apply_particle
    .. code:: text
@ -1769,20 +1734,6 @@ Subroutines / functions
 .. c:function:: clear_bit_to_integer
    .. code:: text
        subroutine clear_bit_to_integer(i_physical,key,Nint)
    File: :file:`create_excitations.irp.f`
 .. c:function:: connected_to_ref
    .. code:: text
@ -1791,7 +1742,13 @@ Subroutines / functions
    File: :file:`connected_to_ref.irp.f`
-    
+    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
@ -1805,7 +1762,13 @@ Subroutines / functions
    File: :file:`connected_to_ref.irp.f`
-    
+    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
@ -2049,6 +2012,34 @@ Subroutines / functions
 .. c:function:: example_determinants
    .. code:: text
        subroutine example_determinants
    File: :file:`example.irp.f`
    subroutine that illustrates the main features available in determinants
 .. c:function:: example_determinants_psi_det
    .. code:: text
        subroutine example_determinants_psi_det
    File: :file:`example.irp.f`
    subroutine that illustrates the main features available in determinants using the psi_det/psi_coef
 .. c:function:: fill_h_apply_buffer_no_selection
    .. code:: text
@ -3073,6 +3064,20 @@ Subroutines / functions
 .. c:function:: routine_example_psi_det
    .. code:: text
        subroutine routine_example_psi_det
    File: :file:`example.irp.f`
    subroutine that illustrates the main features available in determinants using many determinants
 .. c:function:: s2_u_0
    .. code:: text
@ -3203,20 +3208,6 @@ Subroutines / functions
 .. c:function:: set_bit_to_integer
    .. code:: text
        subroutine set_bit_to_integer(i_physical,key,Nint)
    File: :file:`create_excitations.irp.f`
 .. c:function:: set_natural_mos
    .. code:: text
--- a/docs/source/modules/dft_keywords.rst
+++ b/docs/source/modules/dft_keywords.rst
@ -0,0 +1,48 @@
 .. _dft_keywords:
 .. program:: dft_keywords
 .. default-role:: option
 ============
 DFT Keywords
 ============
 This module contains all keywords which are related to a DFT calculation
 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.
 .. option:: density_for_dft
    Type of density used for DFT calculation. If WFT it uses the density of the WFT stored in terms of determinants. If input_density it uses the one-body dm stored in data_.../ . If damping_rs_dft it uses the damping density between WFT and input_density
    Default: WFT
 .. option:: damping_for_rs_dft
    damping factor for the density used in RSFT.
    Default: 0.5
--- a/docs/source/modules/dft_utils_one_body.rst
+++ b/docs/source/modules/dft_utils_one_body.rst
@ -0,0 +1,19 @@
 .. _dft_utils_one_body:
 .. program:: dft_utils_one_body
 .. default-role:: option
 ===========
 RSDFT_Utils
 ===========
 Needed Modules
 ==============
 .. Do not edit this section It was auto-generated
 .. by the `update_README.py` script.
 Documentation
 =============
 .. Do not edit this section It was auto-generated
 .. by the `update_README.py` script.
--- a/docs/source/modules/fci.rst
+++ b/docs/source/modules/fci.rst
@ -250,15 +250,15 @@ Subroutines / functions
-.. c:function:: fci_zmq
+.. c:function:: fci
    .. code:: text
-        subroutine fci_zmq
+        subroutine fci
    File: :file:`fci.irp.f`
-    
+    Selected Full Configuration Interaction.
@ -390,6 +390,20 @@ Subroutines / functions
 .. c:function:: pt2
    .. code:: text
        subroutine pt2
    File: :file:`pt2.irp.f`
    Second order perturbative correction to the wave function contained in the EZFIO directory.
 .. c:function:: pt2_collector
    .. code:: text
@ -446,20 +460,6 @@ Subroutines / functions
 .. c:function:: pt2_stoch
    .. code:: text
        subroutine pt2_stoch
    File: :file:`pt2.irp.f`
 .. c:function:: pull_pt2_results
    .. code:: text
--- a/docs/source/modules/fouridx.rst
+++ b/docs/source/modules/fouridx.rst
@ -1,31 +0,0 @@
 .. _fouridx:
 .. program:: fouridx
 .. default-role:: option
 =======
 FourIdx 
 =======
 Four-index transformation.
 Subroutines / functions
 -----------------------
 .. c:function:: four_idx
    .. code:: text
        subroutine four_idx
    File: :file:`Four_idx_transform.irp.f`
    4-index transformation from AO to MO integrals
--- a/docs/source/modules/mo_basis.rst
+++ b/docs/source/modules/mo_basis.rst
@ -196,6 +196,48 @@ Subroutines / functions
 .. c:function:: give_all_mos_and_grad_and_lapl_at_r
    .. code:: text
        subroutine give_all_mos_and_grad_and_lapl_at_r(r,mos_array,mos_grad_array,mos_lapl_array)
    File: :file:`mos_in_r.irp.f`
 .. c:function:: give_all_mos_and_grad_at_r
    .. code:: text
        subroutine give_all_mos_and_grad_at_r(r,mos_array,mos_grad_array)
    File: :file:`mos_in_r.irp.f`
 .. c:function:: give_all_mos_at_r
    .. code:: text
        subroutine give_all_mos_at_r(r,mos_array)
    File: :file:`mos_in_r.irp.f`
 .. c:function:: mix_mo_jk
    .. code:: text
--- a/docs/source/modules/mo_guess.rst
+++ b/docs/source/modules/mo_guess.rst
@ -1,6 +1,6 @@
-.. _moguess:
+.. _mo_guess:
-.. program:: moguess
+.. program:: mo_guess
 .. default-role:: option
--- a/docs/source/modules/mo_two_e_integrals.rst
+++ b/docs/source/modules/mo_two_e_integrals.rst
--- a/docs/source/modules/mp2.rst
+++ b/docs/source/modules/mp2.rst
@ -1,21 +0,0 @@
 .. _mp2:
 .. program:: mp2
 .. default-role:: option
 ==========
 MP2 Module
 ==========
 Computes the |MP2| energy.
 EZFIO parameters
 ----------------
 .. option:: energy
   |MP2| energy
--- a/docs/source/modules/mrcc.rst
+++ b/docs/source/modules/mrcc.rst
@ -288,6 +288,20 @@ Subroutines / functions
 .. c:function:: mrcc
    .. code:: text
        subroutine mrcc
    File: :file:`mrcc.irp.f`
    Multi-reference Coulped Cluster
 .. c:function:: provide_all
    .. code:: text
@ -330,20 +344,6 @@ Subroutines / functions
 .. c:function:: shifted_bk
    .. code:: text
        subroutine shifted_bk
    File: :file:`mrcc.irp.f`
    TODO
 .. c:function:: shifted_bk_slave
    .. code:: text
@ -352,6 +352,6 @@ Subroutines / functions
    File: :file:`mrcc_slave.irp.f`
-    Helper program to compute the dress in distributed mode.
+    Helper program to compute the dressing in distributed mode.
--- a/docs/source/modules/nuclei.rst
+++ b/docs/source/modules/nuclei.rst
@ -196,6 +196,19 @@ Providers
 .. c:var:: nucl_dist_inv
    .. code:: text
        double precision, allocatable	:: nucl_dist_inv	(nucl_num,nucl_num)
    File: :file:`nuclei.irp.f`
    Inverse of the distance between nucleus I and nucleus J
 .. c:var:: nucl_dist_vec_x
    .. code:: text
@ -260,19 +273,6 @@ Providers
 .. c:var:: positive_charge_barycentre
    .. code:: text
        double precision, allocatable	:: positive_charge_barycentre	(3)
    File: :file:`nuclei.irp.f`
    Centroid of the positive charges
 .. c:var:: slater_bragg_radii
    .. code:: text
--- a/docs/source/modules/perturbation.rst
+++ b/docs/source/modules/perturbation.rst
@ -476,7 +476,7 @@ Subroutines / functions
        subroutine pt2_decontracted (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)
-    File: :file:`pt2_equations.irp.f_template_413`
+    File: :file:`pt2_equations.irp.f_template_412`
@ -490,7 +490,7 @@ Subroutines / functions
        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)
-    File: :file:`pt2_equations.irp.f_template_413`
+    File: :file:`pt2_equations.irp.f_template_412`
    Dummy perturbation to add all connected determinants.
@ -504,7 +504,7 @@ Subroutines / functions
        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)
-    File: :file:`pt2_equations.irp.f_template_413`
+    File: :file:`pt2_equations.irp.f_template_412`
    compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution 
    for the various N_st states. 
@ -522,7 +522,7 @@ Subroutines / functions
        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)
-    File: :file:`pt2_equations.irp.f_template_413`
+    File: :file:`pt2_equations.irp.f_template_412`
    compute the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution 
    for the various N_st states. 
@ -540,7 +540,7 @@ Subroutines / functions
        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)
-    File: :file:`pt2_equations.irp.f_template_413`
+    File: :file:`pt2_equations.irp.f_template_412`
    compute the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution 
    for the various N_st states. 
@ -576,7 +576,7 @@ Subroutines / functions
        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)
-    File: :file:`pt2_equations.irp.f_template_413`
+    File: :file:`pt2_equations.irp.f_template_412`
    compute the standard Moller-Plesset perturbative first order coefficient and second order energetic contribution 
    for the various n_st states. 
@ -594,7 +594,7 @@ Subroutines / functions
        subroutine pt2_moller_plesset_general (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)
-    File: :file:`pt2_equations.irp.f_template_413`
+    File: :file:`pt2_equations.irp.f_template_412`
    compute the general Moller-Plesset perturbative first order coefficient and second order energetic contribution 
    for the various n_st states. 
@ -612,7 +612,7 @@ Subroutines / functions
        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)
-    File: :file:`pt2_equations.irp.f_template_413`
+    File: :file:`pt2_equations.irp.f_template_412`
    compute the QDPT first order coefficient and second order energetic contribution 
    for the various N_st states. 
--- a/docs/source/modules/selectors_full.rst
+++ b/docs/source/modules/selectors_full.rst
@ -57,3 +57,16 @@ Providers
    Determinants on which we apply <i|H|psi> for perturbation.
 .. c:var:: threshold_selectors
    .. code:: text
        double precision	:: threshold_selectors
    File: :file:`selectors.irp.f`
    Thresholds on selectors (fraction of the square of the norm)
--- a/docs/source/modules/single_ref_method.rst
+++ b/docs/source/modules/single_ref_method.rst
@ -0,0 +1,85 @@
 .. _single_ref_method:
 .. program:: single_ref_method
 .. default-role:: option
 ===============
 SingleDetMethod
 ===============
 Include this module for single reference methods.
 Using this module, the only generator determinant is the Hartree-Fock determinant.
 Providers
 ---------
 .. c:var:: n_det_generators
    .. code:: text
        integer	:: n_det_generators
    File: :file:`generators.irp.f`
    For Single reference wave functions, the number of generators is 1 : the Hartree-Fock determinant
 .. c:var:: psi_coef_generators
    .. code:: text
        integer(bit_kind), allocatable	:: psi_det_generators	(N_int,2,psi_det_size)
        double precision, allocatable	:: psi_coef_generators	(psi_det_size,N_states)
    File: :file:`generators.irp.f`
    For Single reference wave functions, the generator is the Hartree-Fock determinant
 .. c:var:: psi_det_generators
    .. code:: text
        integer(bit_kind), allocatable	:: psi_det_generators	(N_int,2,psi_det_size)
        double precision, allocatable	:: psi_coef_generators	(psi_det_size,N_states)
    File: :file:`generators.irp.f`
    For Single reference wave functions, the generator is the Hartree-Fock determinant
 .. c:var:: select_max
    .. code:: text
        double precision, allocatable	:: select_max	(1)
    File: :file:`generators.irp.f`
    Memo to skip useless selectors
 .. c:var:: size_select_max
    .. code:: text
        integer	:: size_select_max
    File: :file:`generators.irp.f`
    Size of select_max
--- a/docs/source/modules/singlerefmethod.rst
+++ b/docs/source/modules/singlerefmethod.rst
@ -1,14 +0,0 @@
 .. _singlerefmethod:
 .. program:: singlerefmethod
 .. default-role:: option
 ===============
 SingleDetMethod
 ===============
 Include this module for single reference methods.
 Using this module, the only generator determinant is the Hartree-Fock determinant.
--- a/docs/source/modules/tools.rst
+++ b/docs/source/modules/tools.rst
@ -25,21 +25,35 @@ Subroutines / functions
    File: :file:`fcidump.irp.f`
-    
+    Produce a FCIDUMP file
-.. c:function:: print_mos
+.. c:function:: four_idx_transform
    .. code:: text
-        subroutine print_mos
+        subroutine four_idx_transform
    File: :file:`four_idx_transform.irp.f`
    4-index transformation of two-electron integrals from AO to MO integrals
 .. c:function:: molden
    .. code:: text
        subroutine molden
    File: :file:`molden.irp.f`
-    
+    Produce a Molden file
@ -53,7 +67,7 @@ Subroutines / functions
    File: :file:`save_natorb.irp.f`
-    
+    Save natural MOs into the EZFIO
@ -67,7 +81,7 @@ Subroutines / functions
    File: :file:`save_ortho_mos.irp.f`
-    
+    Save orthonormalized MOs in the EZFIO.
@ -101,6 +115,20 @@ Subroutines / functions
 .. c:function:: write_integrals
    .. code:: text
        subroutine write_integrals
    File: :file:`write_integrals_erf.irp.f`
    Saves the bielec erf integrals into the EZFIO
 .. c:function:: write_intro_gamess
    .. code:: text
--- a/docs/source/programmers_guide/index_providers.rst
+++ b/docs/source/programmers_guide/index_providers.rst
@ -9,7 +9,9 @@ Index of Providers
 * :c:data:`active_pp_idx`
 * :c:data:`ao_bi_elec_integral_alpha`
 * :c:data:`ao_bi_elec_integral_beta`
 * :c:data:`ao_bielec_integral_erf_schwartz`
 * :c:data:`ao_bielec_integral_schwartz`
 * :c:data:`ao_bielec_integrals_erf_in_map`
 * :c:data:`ao_bielec_integrals_in_map`
 * :c:data:`ao_cart_to_sphe_coef`
 * :c:data:`ao_cart_to_sphe_inv`
@ -37,6 +39,10 @@ Index of Providers
 * :c:data:`ao_integrals_cache`
 * :c:data:`ao_integrals_cache_max`
 * :c:data:`ao_integrals_cache_min`
 * :c:data:`ao_integrals_erf_cache`
 * :c:data:`ao_integrals_erf_cache_max`
 * :c:data:`ao_integrals_erf_cache_min`
 * :c:data:`ao_integrals_erf_map`
 * :c:data:`ao_integrals_map`
 * :c:data:`ao_integrals_threshold`
 * :c:data:`ao_kinetic_integral`
@ -77,7 +83,9 @@ Index of Providers
 * :c:data:`barycentric_electronic_energy`
 * :c:data:`bi_elec_ref_bitmask_energy`
 * :c:data:`big_array_coulomb_integrals`
 * :c:data:`big_array_coulomb_integrals_erf`
 * :c:data:`big_array_exchange_integrals`
 * :c:data:`big_array_exchange_integrals_erf`
 * :c:data:`binom`
 * :c:data:`binom_int`
 * :c:data:`binom_int_transp`
@ -116,6 +124,10 @@ Index of Providers
 * :c:data:`core_inact_virt_bitmask`
 * :c:data:`corr_e_from_1h1p`
 * :c:data:`correlation_energy_ratio_max`
 * :c:data:`data_energy_proj`
 * :c:data:`data_energy_var`
 * :c:data:`data_one_body_alpha_dm_mo`
 * :c:data:`data_one_body_beta_dm_mo`
 * :c:data:`davidson_criterion`
 * :c:data:`davidson_sze_max`
 * :c:data:`degree_max_generators`
@ -134,8 +146,10 @@ Index of Providers
 * :c:data:`dij`
 * :c:data:`dij_unique`
 * :c:data:`disk_access_ao_integrals`
 * :c:data:`disk_access_ao_integrals_erf`
 * :c:data:`disk_access_ao_one_integrals`
 * :c:data:`disk_access_mo_integrals`
 * :c:data:`disk_access_mo_integrals_erf`
 * :c:data:`disk_access_mo_one_integrals`
 * :c:data:`disk_access_nuclear_repulsion`
 * :c:data:`disk_based_davidson`
@ -217,6 +231,7 @@ Index of Providers
 * :c:data:`gen_det_ref_sorted`
 * :c:data:`gen_det_ref_version`
 * :c:data:`general_primitive_integral`
 * :c:data:`general_primitive_integral_erf`
 * :c:data:`generators_bitmask`
 * :c:data:`generators_bitmask_restart`
 * :c:data:`give_holes_and_particles_in_active_space`
@ -270,6 +285,7 @@ Index of Providers
 * :c:data:`inertia_tensor_eigenvectors`
 * :c:data:`initialize_dress_e0_denominator`
 * :c:data:`initialize_pt2_e0_denominator`
 * :c:data:`insert_into_mo_integrals_erf_map`
 * :c:data:`insert_into_mo_integrals_map`
 * :c:data:`inv_int`
 * :c:data:`inv_norm_psi_ref`
@ -301,6 +317,12 @@ Index of Providers
 * :c:data:`max_degree_exc`
 * :c:data:`max_dim_diis`
 * :c:data:`max_exc_pert`
 * :c:data:`mo_bielec_integral_erf_jj`
 * :c:data:`mo_bielec_integral_erf_jj_anti`
 * :c:data:`mo_bielec_integral_erf_jj_anti_from_ao`
 * :c:data:`mo_bielec_integral_erf_jj_exchange`
 * :c:data:`mo_bielec_integral_erf_jj_exchange_from_ao`
 * :c:data:`mo_bielec_integral_erf_jj_from_ao`
 * :c:data:`mo_bielec_integral_jj`
 * :c:data:`mo_bielec_integral_jj_anti`
 * :c:data:`mo_bielec_integral_jj_anti_from_ao`
@ -310,6 +332,7 @@ Index of Providers
 * :c:data:`mo_bielec_integral_vv_anti_from_ao`
 * :c:data:`mo_bielec_integral_vv_exchange_from_ao`
 * :c:data:`mo_bielec_integral_vv_from_ao`
 * :c:data:`mo_bielec_integrals_erf_in_map`
 * :c:data:`mo_bielec_integrals_in_map`
 * :c:data:`mo_class`
 * :c:data:`mo_coef`
@ -325,6 +348,10 @@ Index of Providers
 * :c:data:`mo_integrals_cache_max_8`
 * :c:data:`mo_integrals_cache_min`
 * :c:data:`mo_integrals_cache_min_8`
 * :c:data:`mo_integrals_erf_cache`
 * :c:data:`mo_integrals_erf_cache_max`
 * :c:data:`mo_integrals_erf_cache_min`
 * :c:data:`mo_integrals_erf_map`
 * :c:data:`mo_integrals_map`
 * :c:data:`mo_integrals_threshold`
 * :c:data:`mo_kinetic_integral`
@ -351,6 +378,7 @@ Index of Providers
 * :c:data:`mrcc_col_shortcut`
 * :c:data:`mrcc_n_col`
 * :c:data:`mrmode`
 * :c:data:`mu_erf`
 * :c:data:`n_act_orb`
 * :c:data:`n_aos_max`
 * :c:data:`n_cas_bitmask`
@ -409,6 +437,7 @@ Index of Providers
 * :c:data:`nucl_coord_transp`
 * :c:data:`nucl_dist`
 * :c:data:`nucl_dist_2`
 * :c:data:`nucl_dist_inv`
 * :c:data:`nucl_dist_vec_x`
 * :c:data:`nucl_dist_vec_y`
 * :c:data:`nucl_dist_vec_z`
@ -431,10 +460,8 @@ Index of Providers
 * :c:data:`one_body_dm_mo`
 * :c:data:`one_body_dm_mo_alpha`
 * :c:data:`one_body_dm_mo_alpha_average`
 * :c:data:`one_body_dm_mo_alpha_old`
 * :c:data:`one_body_dm_mo_beta`
 * :c:data:`one_body_dm_mo_beta_average`
 * :c:data:`one_body_dm_mo_beta_old`
 * :c:data:`one_body_dm_mo_diff`
 * :c:data:`one_body_dm_mo_spin_index`
 * :c:data:`one_body_single_double_dm_mo_alpha`
@ -451,7 +478,6 @@ Index of Providers
 * :c:data:`perturbative_triples`
 * :c:data:`phases_`
 * :c:data:`phi_angular_integration_lebedev`
 * :c:data:`positive_charge_barycentre`
 * :c:data:`pp_exists`
 * :c:data:`pseudo_dz_k`
 * :c:data:`pseudo_dz_k_transp`
@ -514,6 +540,8 @@ Index of Providers
 * :c:data:`psi_det_sorted_gen_order`
 * :c:data:`psi_det_sorted_order`
 * :c:data:`psi_energy`
 * :c:data:`psi_energy_bielec`
 * :c:data:`psi_energy_h_core`
 * :c:data:`psi_energy_with_nucl_rep`
 * :c:data:`psi_from_sorted_gen`
 * :c:data:`psi_non_cas`
@ -576,8 +604,10 @@ Index of Providers
 * :c:data:`qp_max_mem`
 * :c:data:`qp_run_address`
 * :c:data:`read_ao_integrals`
 * :c:data:`read_ao_integrals_erf`
 * :c:data:`read_ao_one_integrals`
 * :c:data:`read_mo_integrals`
 * :c:data:`read_mo_integrals_erf`
 * :c:data:`read_mo_one_integrals`
 * :c:data:`read_wf`
 * :c:data:`rec__quicksort`
@ -656,8 +686,10 @@ Index of Providers
 * :c:data:`weight_occ_pattern`
 * :c:data:`weights_angular_integration_lebedev`
 * :c:data:`write_ao_integrals`
 * :c:data:`write_ao_integrals_erf`
 * :c:data:`write_ao_one_integrals`
 * :c:data:`write_mo_integrals`
 * :c:data:`write_mo_integrals_erf`
 * :c:data:`write_mo_one_integrals`
 * :c:data:`zmq_context`
 * :c:data:`zmq_lock`
@ -677,6 +709,7 @@ Index of Subroutines/Functions
 * :c:func:`a_operator`
 * :c:func:`ac_operator`
 * :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:`add_poly`
@ -686,7 +719,13 @@ Index of Subroutines/Functions
 * :c:func:`alpha_callback`
 * :c:func:`alpha_callback_mask`
 * :c:func:`ao_bielec_integral`
 * :c:func:`ao_bielec_integral_erf`
 * :c:func:`ao_bielec_integral_schwartz_accel`
 * :c:func:`ao_bielec_integral_schwartz_accel_erf`
 * :c:func:`ao_bielec_integrals_erf_in_map_collector`
 * :c:func:`ao_bielec_integrals_erf_in_map_slave`
 * :c:func:`ao_bielec_integrals_erf_in_map_slave_inproc`
 * :c:func:`ao_bielec_integrals_erf_in_map_slave_tcp`
 * :c:func:`ao_bielec_integrals_in_map_collector`
 * :c:func:`ao_bielec_integrals_in_map_slave`
 * :c:func:`ao_bielec_integrals_in_map_slave_inproc`
@ -700,7 +739,6 @@ Index of Subroutines/Functions
 * :c:func:`apply_hole`
 * :c:func:`apply_hole_local`
 * :c:func:`apply_holes`
 * :c:func:`apply_mono`
 * :c:func:`apply_particle`
 * :c:func:`apply_particle_local`
 * :c:func:`apply_particles`
@ -723,10 +761,15 @@ Index of Subroutines/Functions
 * :c:func:`build_fock_tmp`
 * :c:func:`check_mem`
 * :c:func:`cis`
 * :c:func:`cisd`
 * :c:func:`clear_ao_erf_map`
 * :c:func:`clear_ao_map`
 * :c:func:`clear_bit_to_integer`
 * :c:func:`clear_mo_erf_map`
 * :c:func:`clear_mo_map`
 * :c:func:`compute_ao_bielec_integrals`
 * :c:func:`compute_ao_bielec_integrals_erf`
 * :c:func:`compute_ao_integrals_erf_jl`
 * :c:func:`compute_ao_integrals_jl`
 * :c:func:`connect_to_taskserver`
 * :c:func:`connected_to_ref`
@ -794,6 +837,7 @@ Index of Subroutines/Functions
 * :c:func:`dset_order_big`
 * :c:func:`dsort`
 * :c:func:`dump_ao_integrals`
 * :c:func:`dump_ao_integrals_erf`
 * :c:func:`dump_mo_integrals`
 * :c:func:`end_parallel_job`
 * :c:func:`end_zmq_pair_socket`
@ -803,6 +847,10 @@ Index of Subroutines/Functions
 * :c:func:`end_zmq_to_qp_run_socket`
 * :c:func:`erf0`
 * :c:func:`eri`
 * :c:func:`eri_erf`
 * :c:func:`example_bitmask`
 * :c:func:`example_determinants`
 * :c:func:`example_determinants_psi_det`
 * :c:func:`exc_inf`
 * :c:func:`exccmp`
 * :c:func:`exceq`
@ -810,7 +858,7 @@ Index of Subroutines/Functions
 * :c:func:`extrapolate_data`
 * :c:func:`f_integral`
 * :c:func:`fact`
-* :c:func:`fci_zmq`
+* :c:func:`fci`
 * :c:func:`fcidump`
 * :c:func:`fill_buffer_double`
 * :c:func:`fill_h_apply_buffer_no_selection`
@ -821,7 +869,7 @@ Index of Subroutines/Functions
 * :c:func:`find_rotation`
 * :c:func:`find_triples_and_quadruples`
 * :c:func:`find_triples_and_quadruples_micro`
-* :c:func:`four_idx`
+* :c:func:`four_idx_transform`
 * :c:func:`gammln`
 * :c:func:`gammp`
 * :c:func:`gauleg`
@ -850,8 +898,12 @@ Index of Subroutines/Functions
 * :c:func:`get_all_spin_singles_and_doubles_n_int`
 * :c:func:`get_all_spin_singles_n_int`
 * :c:func:`get_ao_bielec_integral`
 * :c:func:`get_ao_bielec_integral_erf`
 * :c:func:`get_ao_bielec_integrals`
 * :c:func:`get_ao_bielec_integrals_erf`
 * :c:func:`get_ao_bielec_integrals_erf_non_zero`
 * :c:func:`get_ao_bielec_integrals_non_zero`
 * :c:func:`get_ao_erf_map_size`
 * :c:func:`get_ao_map_size`
 * :c:func:`get_d0`
 * :c:func:`get_d1`
@ -881,10 +933,17 @@ Index of Subroutines/Functions
 * :c:func:`get_m2`
 * :c:func:`get_mask_phase`
 * :c:func:`get_mo_bielec_integral`
 * :c:func:`get_mo_bielec_integral_erf`
 * :c:func:`get_mo_bielec_integrals`
 * :c:func:`get_mo_bielec_integrals_coulomb_ii`
 * :c:func:`get_mo_bielec_integrals_erf`
 * :c:func:`get_mo_bielec_integrals_erf_coulomb_ii`
 * :c:func:`get_mo_bielec_integrals_erf_exch_ii`
 * :c:func:`get_mo_bielec_integrals_erf_i1j1`
 * :c:func:`get_mo_bielec_integrals_erf_ij`
 * :c:func:`get_mo_bielec_integrals_exch_ii`
 * :c:func:`get_mo_bielec_integrals_ij`
 * :c:func:`get_mo_erf_map_size`
 * :c:func:`get_mo_map_size`
 * :c:func:`get_mono_excitation`
 * :c:func:`get_mono_excitation_from_fock`
@ -913,6 +972,10 @@ Index of Subroutines/Functions
 * :c:func:`give_2p_new`
 * :c:func:`give_active_part_determinant`
 * :c:func:`give_all_aos_at_r`
 * :c:func:`give_all_erf_kl_ao`
 * :c:func:`give_all_mos_and_grad_and_lapl_at_r`
 * :c:func:`give_all_mos_and_grad_at_r`
 * :c:func:`give_all_mos_at_r`
 * :c:func:`give_core_inactive_part_determinant`
 * :c:func:`give_explicit_poly_and_gaussian`
 * :c:func:`give_explicit_poly_and_gaussian_double`
@ -920,6 +983,8 @@ Index of Subroutines/Functions
 * :c:func:`give_holes_in_inactive_space`
 * :c:func:`give_particles_in_virt_space`
 * :c:func:`give_polynom_mult_center_mono_elec`
 * :c:func:`give_polynom_mult_center_mono_elec_erf`
 * :c:func:`give_polynom_mult_center_mono_elec_erf_opt`
 * :c:func:`give_polynom_mult_center_x`
 * :c:func:`give_singles_and_partial_doubles_1h1p_contrib`
 * :c:func:`give_virt_part_determinant`
@ -994,6 +1059,13 @@ Index of Subroutines/Functions
 * :c:func:`h_apply_mrpt_diexcorg`
 * :c:func:`h_apply_mrpt_diexcp`
 * :c:func:`h_apply_mrpt_monoexc`
 * :c:func:`h_s2_u_0_bielec_nstates_openmp`
 * :c:func:`h_s2_u_0_bielec_nstates_openmp_work`
 * :c:func:`h_s2_u_0_bielec_nstates_openmp_work_1`
 * :c:func:`h_s2_u_0_bielec_nstates_openmp_work_2`
 * :c:func:`h_s2_u_0_bielec_nstates_openmp_work_3`
 * :c:func:`h_s2_u_0_bielec_nstates_openmp_work_4`
 * :c:func:`h_s2_u_0_bielec_nstates_openmp_work_n_int`
 * :c:func:`h_s2_u_0_nstates_openmp`
 * :c:func:`h_s2_u_0_nstates_openmp_work`
 * :c:func:`h_s2_u_0_nstates_openmp_work_1`
@ -1035,6 +1107,7 @@ Index of Subroutines/Functions
 * :c:func:`i_s2_psi_minilist`
 * :c:func:`i_x1_pol_mult`
 * :c:func:`initialize_bitmask_to_restart_ones`
 * :c:func:`insert_into_ao_integrals_erf_map`
 * :c:func:`insert_into_ao_integrals_map`
 * :c:func:`insertion_dsort`
 * :c:func:`insertion_dsort_big`
@ -1048,6 +1121,7 @@ Index of Subroutines/Functions
 * :c:func:`insertion_sort_big`
 * :c:func:`int_gaus_pol`
 * :c:func:`integrale_new`
 * :c:func:`integrale_new_erf`
 * :c:func:`is_a_1h`
 * :c:func:`is_a_1h1p`
 * :c:func:`is_a_1h2p`
@ -1073,7 +1147,9 @@ Index of Subroutines/Functions
 * :c:func:`lapack_diagd`
 * :c:func:`list_to_bitstring`
 * :c:func:`load_ao_integrals`
 * :c:func:`load_ao_integrals_erf`
 * :c:func:`load_mo_integrals`
 * :c:func:`load_mo_integrals_erf`
 * :c:func:`logfact`
 * :c:func:`lowercase`
 * :c:func:`make_s2_eigenfunction`
@ -1088,17 +1164,23 @@ Index of Subroutines/Functions
 * :c:func:`mo_as_svd_vectors_of_mo_matrix`
 * :c:func:`mo_as_svd_vectors_of_mo_matrix_eig`
 * :c:func:`mo_bielec_integral`
 * :c:func:`mo_bielec_integral_erf`
 * :c:func:`mo_bielec_integrals_erf_index`
 * :c:func:`mo_bielec_integrals_index`
 * :c:func:`mo_to_ao`
 * :c:func:`modify_bitmasks_for_hole`
 * :c:func:`modify_bitmasks_for_hole_in_out`
 * :c:func:`modify_bitmasks_for_particl`
 * :c:func:`molden`
 * :c:func:`mpi_print`
 * :c:func:`mrcc`
 * :c:func:`mrcc_dress`
 * :c:func:`mrpt_dress`
 * :c:func:`multiply_poly`
 * :c:func:`n_pt_sup`
 * :c:func:`nai_pol_mult`
 * :c:func:`nai_pol_mult_erf`
 * :c:func:`nai_pol_mult_erf_ao`
 * :c:func:`new_parallel_job`
 * :c:func:`new_zmq_pair_socket`
 * :c:func:`new_zmq_pull_socket`
@ -1152,11 +1234,12 @@ Index of Subroutines/Functions
 * :c:func:`print_generators_bitmasks_particles`
 * :c:func:`print_generators_bitmasks_particles_for_one_generator`
 * :c:func:`print_memory_usage`
 * :c:func:`print_mos`
 * :c:func:`print_spindet`
 * :c:func:`print_summary`
 * :c:func:`provide_all`
 * :c:func:`provide_all_mo_integrals_erf`
 * :c:func:`provide_everything`
 * :c:func:`pt2`
 * :c:func:`pt2_collector`
 * :c:func:`pt2_decontracted`
 * :c:func:`pt2_dummy`
@ -1170,7 +1253,6 @@ Index of Subroutines/Functions
 * :c:func:`pt2_moller_plesset_general`
 * :c:func:`pt2_qdpt`
 * :c:func:`pt2_slave_inproc`
 * :c:func:`pt2_stoch`
 * :c:func:`pull_dress_results`
 * :c:func:`pull_pt2`
 * :c:func:`pull_pt2_results`
@ -1201,6 +1283,8 @@ Index of Subroutines/Functions
 * :c:func:`rinteg`
 * :c:func:`rintgauss`
 * :c:func:`roothaan_hall_scf`
 * :c:func:`routine`
 * :c:func:`routine_example_psi_det`
 * :c:func:`run`
 * :c:func:`run_dress_slave`
 * :c:func:`run_dressing`
@ -1212,11 +1296,16 @@ Index of Subroutines/Functions
 * :c:func:`s2_u_0`
 * :c:func:`s2_u_0_nstates`
 * :c:func:`sabpartial`
 * :c:func:`save_erf_bi_elec_integrals_ao`
 * :c:func:`save_erf_bi_elec_integrals_mo`
 * :c:func:`save_erf_bielec_ints_ao_into_ints_ao`
 * :c:func:`save_erf_bielec_ints_mo_into_ints_mo`
 * :c:func:`save_iterations`
 * :c:func:`save_mos`
 * :c:func:`save_mos_truncated`
 * :c:func:`save_natorb`
 * :c:func:`save_natural_mos`
 * :c:func:`save_one_body_dm`
 * :c:func:`save_ortho_mos`
 * :c:func:`save_ref_determinant`
 * :c:func:`save_wavefunction`
@ -1238,7 +1327,6 @@ Index of Subroutines/Functions
 * :c:func:`set_natural_mos`
 * :c:func:`set_order`
 * :c:func:`set_order_big`
 * :c:func:`shifted_bk`
 * :c:func:`shifted_bk_slave`
 * :c:func:`slave`
 * :c:func:`sort`
@ -1268,6 +1356,7 @@ Index of Subroutines/Functions
 * :c:func:`u0_h_dyall_u0`
 * :c:func:`u0_h_dyall_u0_no_exchange`
 * :c:func:`u_0_h_u_0`
 * :c:func:`u_0_h_u_0_bielec`
 * :c:func:`u_0_s2_u_0`
 * :c:func:`u_dot_u`
 * :c:func:`u_dot_v`
@ -1288,6 +1377,7 @@ Index of Subroutines/Functions
 * :c:func:`write_geometry`
 * :c:func:`write_git_log`
 * :c:func:`write_int`
 * :c:func:`write_integrals`
 * :c:func:`write_intro_gamess`
 * :c:func:`write_mo_basis`
 * :c:func:`write_spindeterminants`
--- a/ocaml/Makefile
+++ b/ocaml/Makefile
@ -27,7 +27,7 @@ default: $(ALL_EXE) .gitignore
 tests: $(ALL_TESTS) 
 .gitignore: $(MLFILES) $(MLIFILES)
-	@for i in .gitignore ezfio.ml Qptypes.ml Git.ml qptypes_generator.byte _build $(ALL_EXE) $(ALL_TESTS) \
+	@for i in .gitignore ezfio.ml element_create_db Qptypes.ml Git.ml *.byte *.native _build $(ALL_EXE) $(ALL_TESTS) \
 	$(patsubst %.ml,%,$(wildcard test_*.ml)) $(patsubst %.ml,%,$(wildcard qp_*.ml)) \
 	$(shell grep Input Input_auto_generated.ml | awk '{print $$2 ".ml"}') \
 	qp_edit.ml qp_edit qp_edit.native Input_auto_generated.ml;\
--- a/src/ao_basis/aos_transp.irp.f
+++ b/src/ao_basis/aos_transp.irp.f
@ -30,7 +30,7 @@ BEGIN_PROVIDER [double precision, ao_expo_ordered_transp_per_nucl, (ao_prim_num_
 END_PROVIDER
-BEGIN_PROVIDER [ double precision, ao_power_ordered_transp_per_nucl, (3,N_AOs_max,nucl_num) ]
+BEGIN_PROVIDER [ integer, ao_power_ordered_transp_per_nucl, (3,N_AOs_max,nucl_num) ]
 implicit none
 integer :: i,j,k,l
 do i = 1, nucl_num
--- a/src/ao_two_e_integrals/routines_save_integrals_erf.irp.f
+++ b/src/ao_two_e_integrals/routines_save_integrals_erf.irp.f
@ -4,7 +4,7 @@ subroutine save_erf_bi_elec_integrals_ao
 PROVIDE ao_bielec_integrals_erf_in_map
 call ezfio_set_work_empty(.False.)
 call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints_erf',ao_integrals_erf_map)
- call ezfio_set_integrals_bielec_disk_access_ao_integrals("Read")
+ call ezfio_set_ao_two_e_integrals_disk_access_ao_integrals('Read')
 end
 subroutine save_erf_bielec_ints_ao_into_ints_ao
@ -13,6 +13,6 @@ subroutine save_erf_bielec_ints_ao_into_ints_ao
 PROVIDE ao_bielec_integrals_erf_in_map
 call ezfio_set_work_empty(.False.)
 call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_erf_map)
- call ezfio_set_integrals_bielec_disk_access_ao_integrals("Read")
+ call ezfio_set_ao_two_e_integrals_disk_access_ao_integrals('Read')
 end
--- a/src/ao_two_e_integrals/two_e_integrals.irp.f
+++ b/src/ao_two_e_integrals/two_e_integrals.irp.f
@ -416,7 +416,7 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ]
  if (write_ao_integrals.and.mpi_master) then
    call ezfio_set_work_empty(.False.)
    call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_map)
-    call ezfio_set_integrals_bielec_disk_access_ao_integrals("Read")
+    call ezfio_set_ao_two_e_integrals_disk_access_ao_integrals('Read')
  endif
 END_PROVIDER
@ -585,7 +585,7 @@ end
 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)
  implicit none
  BEGIN_DOC
-  !  ATOMIC PRIMTIVE bielectronic integral between the 4 primitives :: 
+  !  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)
@ -712,7 +712,7 @@ end
 recursive subroutine I_x1_new(a,c,B_10,B_01,B_00,res,n_pt) 
  BEGIN_DOC
-  !  recursive function involved in the bielectronic integral
+  !  recursive function involved in the two-electron integral
  END_DOC
  implicit none
  include 'utils/constants.include.F'
@ -746,7 +746,7 @@ end
 recursive subroutine I_x2_new(c,B_10,B_01,B_00,res,n_pt) 
  implicit none
  BEGIN_DOC
-  !  recursive function involved in the bielectronic integral
+  !  recursive function involved in the two-electron integral
  END_DOC
  include 'utils/constants.include.F'
  integer, intent(in)            :: c, n_pt
@ -851,7 +851,7 @@ 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 bielectronic integral
+  ! recursive function involved in the two-electron integral
  END_DOC
  integer , intent(in)           :: n_pt_in
  include 'utils/constants.include.F'
@ -885,7 +885,7 @@ 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 bielectronic integral
+  ! recursive function involved in the two-electron integral
  END_DOC
  integer , intent(in)           :: n_pt_in
  include 'utils/constants.include.F'
@ -966,7 +966,7 @@ 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 bielectronic integral
+  ! recursive function involved in the two-electron integral
  END_DOC
  integer , intent(in)           :: n_pt_in
  include 'utils/constants.include.F'
@ -1017,7 +1017,7 @@ 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 bielectronic integral
+  ! recursive function involved in the two-electron integral
  END_DOC
  integer , intent(in)           :: n_pt_in
  include 'utils/constants.include.F'
@ -1075,7 +1075,7 @@ 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 bielectronic integral
+  ! recursive function involved in the two-electron integral
  END_DOC
  integer , intent(in)           :: dim
  include 'utils/constants.include.F'
--- a/src/dft_utils_on_grid/density_matrices_in_real_space.irp.f
+++ b/src/dft_utils_on_grid/density_matrices_in_real_space.irp.f
@ -121,10 +121,12 @@ end
     r(2) = grid_points_per_atom(2,l,k,j)
     r(3) = grid_points_per_atom(3,l,k,j)
-     double precision :: dm_a,dm_b
+     double precision :: dm_a(N_states),dm_b(N_states)
     call dm_dft_alpha_beta_at_r(r,dm_a,dm_b)
-     one_body_dm_mo_alpha_at_grid_points(l,k,j,1) = dm_a
+     do istate=1,N_states
-     one_body_dm_mo_beta_at_grid_points(l,k,j,1) = dm_b
+      one_body_dm_mo_alpha_at_grid_points(l,k,j,istate) = dm_a(istate)
      one_body_dm_mo_beta_at_grid_points(l,k,j,istate) = dm_b(istate)
     enddo
    enddo
   enddo
--- a/src/dft_utils_one_body/exc_sr_lda.irp.f
+++ b/src/dft_utils_one_body/exc_sr_lda.irp.f
@ -339,84 +339,84 @@ end
 subroutine ecorrlr(rs,z,mu,eclr)
-!cc Hartree atomic units used
+  !cc Hartree atomic units used
-!cc for given density parameter rs, spin polarization z
+  !cc for given density parameter rs, spin polarization z
-!cc and cutoff parameter mu
+  !cc and cutoff parameter mu
-!cc gives the correlation energy of the LR gas
+  !cc gives the correlation energy of the LR gas
-!cc  => eclr
+  !cc  => eclr
-      implicit none
+  implicit none
-      double precision rs,z,mu,eclr,ec,ecd,ecz
+  double precision rs,z,mu,eclr,ec,ecd,ecz
-      double precision pi,alpha,cf,phi
+  double precision pi,alpha,cf,phi
-      double precision g0f,dpol,d2anti,d3anti,Qrpa
+  double precision g0f,dpol,d2anti,d3anti,Qrpa
-      double precision coe2,coe3,coe4,coe5
+  double precision coe2,coe3,coe4,coe5
-      double precision a1,a2,a3,a4,b0
+  double precision a1,a2,a3,a4,b0
-      double precision q1a,q2a,q3a,t1a,t2a,t3a,adib
+  double precision q1a,q2a,q3a,t1a,t2a,t3a,adib
-!SCD
+  !SCD
-      double precision ecdd,eczd
+  double precision ecdd,eczd
-!SCF
+  !SCF
-      pi=dacos(-1.d0)
+  pi=dacos(-1.d0)
-      alpha=(4.d0/9.d0/pi)**(1.d0/3.d0)
+  alpha=(4.d0/9.d0/pi)**(1.d0/3.d0)
-      cf=1.d0/alpha
+  cf=1.d0/alpha
-
+  
-      phi=((1.d0+z)**(2.d0/3.d0)+(1.d0-z)**(2.d0/3.d0))/2.d0
+  phi=((1.d0+z)**(2.d0/3.d0)+(1.d0-z)**(2.d0/3.d0))/2.d0
-!c parameters from the fit
+  !c parameters from the fit
-      adib   = 0.784949d0
+  adib   = 0.784949d0
-      q1a    = -0.388d0
+  q1a    = -0.388d0
-      q2a    = 0.676d0
+  q2a    = 0.676d0
-      q3a    = 0.547d0
+  q3a    = 0.547d0
-      t1a    = -4.95d0
+  t1a    = -4.95d0
-      t2a    = 1.d0
+  t2a    = 1.d0
-      t3a    = 0.31d0
+  t3a    = 0.31d0
-
+  
-      b0=adib*rs
+  b0=adib*rs
-
+  
-      d2anti=(q1a*rs+q2a*rs**2)*exp(-abs(q3a)*rs)/rs**2
+  d2anti=(q1a*rs+q2a*rs**2)*exp(-abs(q3a)*rs)/rs**2
-      d3anti=(t1a*rs+t2a*rs**2)*exp(-abs(t3a)*rs)/rs**3
+  d3anti=(t1a*rs+t2a*rs**2)*exp(-abs(t3a)*rs)/rs**3
-
+  
-      coe2=-3.d0/8.d0/rs**3*(1.d0-z**2)*(g0f(rs)-0.5d0)
+  coe2=-3.d0/8.d0/rs**3*(1.d0-z**2)*(g0f(rs)-0.5d0)
-
+  
-      coe3=-(1.d0-z**2)*g0f(rs)/(sqrt(2.d0*pi)*rs**3)
+  coe3=-(1.d0-z**2)*g0f(rs)/(sqrt(2.d0*pi)*rs**3)
-
+  
-      if(abs(z).eq.1.d0) then
+  if(abs(z).eq.1.d0) then
-
+    
-        coe4=-9.d0/64.d0/rs**3*(dpol(rs) -cf**2*2d0**(5.d0/3.d0)/5.d0/rs**2)
+    coe4=-9.d0/64.d0/rs**3*(dpol(rs) -cf**2*2d0**(5.d0/3.d0)/5.d0/rs**2)
-        coe5=-9.d0/40.d0/(sqrt(2.d0*pi)*rs**3)*dpol(rs)
+    coe5=-9.d0/40.d0/(sqrt(2.d0*pi)*rs**3)*dpol(rs)
-
+    
-      else
+  else
-
+    
-         coe4=-9.d0/64.d0/rs**3*(((1.d0+z)/2.d0)**2*  & 
+    coe4=-9.d0/64.d0/rs**3*(((1.d0+z)/2.d0)**2*                      &
-              dpol(rs*(2d0/(1.d0+z))**(1.d0/3.d0))+((1.d0-z)/2.d0)**2 &
+        dpol(rs*(2d0/(1.d0+z))**(1.d0/3.d0))+((1.d0-z)/2.d0)**2      &
-              *dpol(rs*(2.d0/(1.d0-z))**(1.d0/3.d0))+                 &
+        *dpol(rs*(2.d0/(1.d0-z))**(1.d0/3.d0))+                      &
-              (1.-z**2)*d2anti-cf**2/10.d0*((1.d0+z)**(8.d0/3.d0)     &
+        (1.-z**2)*d2anti-cf**2/10.d0*((1.d0+z)**(8.d0/3.d0)          &
-              +(1.-z)**(8.d0/3.d0))/rs**2)
+        +(1.-z)**(8.d0/3.d0))/rs**2)
-
+    
-         coe5=-9.d0/40.d0/(sqrt(2.d0*pi)*rs**3)*(((1.d0+z)/2.d0)**2   &
+    coe5=-9.d0/40.d0/(sqrt(2.d0*pi)*rs**3)*(((1.d0+z)/2.d0)**2       &
-              *dpol(rs*(2.d0/(1.d0+z))**(1.d0/3.d0))+((1.d0-z)/2.d0)**2 &
+        *dpol(rs*(2.d0/(1.d0+z))**(1.d0/3.d0))+((1.d0-z)/2.d0)**2    &
-              *dpol(rs*(2.d0/(1.d0-z))**(1.d0/3.d0))+(1.d0-z**2)* &
+        *dpol(rs*(2.d0/(1.d0-z))**(1.d0/3.d0))+(1.d0-z**2)*          &
-              d3anti)
+        d3anti)
-      end if
+  end if
-
+  
-!     call ecPW(rs,z,ec,ecd,ecz)
+  !     call ecPW(rs,z,ec,ecd,ecz)
-!SCD
+  !SCD
-      call ecPW(rs,z,ec,ecd,ecz,ecdd,eczd)
+  call ecPW(rs,z,ec,ecd,ecz,ecdd,eczd)
-!SCF
+  !SCF
-
+  
-      a1=4.d0*b0**6*coe3+b0**8*coe5
+  a1=4.d0*b0**6*coe3+b0**8*coe5
-      a2=4.d0*b0**6*coe2+b0**8*coe4+6.d0*b0**4*ec
+  a2=4.d0*b0**6*coe2+b0**8*coe4+6.d0*b0**4*ec
-      a3=b0**8*coe3
+  a3=b0**8*coe3
-      a4=b0**6*(b0**2*coe2+4.d0*ec)
+  a4=b0**6*(b0**2*coe2+4.d0*ec)
-
+  
-      if(mu*sqrt(rs)/phi.lt.0.d0)then
+  if(mu*sqrt(rs)/phi.lt.0.d0)then
-       print*,'phi',phi
+    print*,'phi',phi
-       print*,'mu ',mu
+    print*,'mu ',mu
-       print*,'rs ',rs
+    print*,'rs ',rs
-       pause
+    stop -1
-      endif
+  endif
-      eclr=(phi**3*Qrpa(mu*sqrt(rs)/phi)+a1*mu**3+a2*mu**4+a3*mu**5+ &
+  eclr=(phi**3*Qrpa(mu*sqrt(rs)/phi)+a1*mu**3+a2*mu**4+a3*mu**5+     &
-           a4*mu**6+b0**8*mu**8*ec)/((1.d0+b0**2*mu**2)**4)
+      a4*mu**6+b0**8*mu**8*ec)/((1.d0+b0**2*mu**2)**4)
-
+  
-      return
+  return
-      end
+end
 subroutine vcorrlr(rs,z,mu,vclrup,vclrdown,vclrupd,vclrdownd)
 !SCF
--- a/src/mo_two_e_integrals/mo_bi_integrals_erf.irp.f
+++ b/src/mo_two_e_integrals/mo_bi_integrals_erf.irp.f
@ -55,7 +55,7 @@ BEGIN_PROVIDER [ logical, mo_bielec_integrals_erf_in_map ]
  if (write_mo_integrals_erf) then
    call ezfio_set_work_empty(.False.)
    call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints_erf',mo_integrals_erf_map)
-    call ezfio_set_integrals_bielec_erf_disk_access_mo_integrals_erf("Read")
+    call ezfio_set_mo_two_e_integrals_disk_access_mo_integrals_erf("Read")
  endif
 END_PROVIDER
--- a/src/mo_two_e_integrals/routines_save_integrals_erf.irp.f
+++ b/src/mo_two_e_integrals/routines_save_integrals_erf.irp.f
@ -4,7 +4,7 @@ subroutine save_erf_bi_elec_integrals_mo
 PROVIDE mo_bielec_integrals_erf_in_map
 call ezfio_set_work_empty(.False.)
 call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints_erf',mo_integrals_erf_map)
- call ezfio_set_integrals_bielec_disk_access_mo_integrals("Read")
+ call ezfio_set_mo_two_e_integrals_disk_access_mo_integrals('Read')
 end
 subroutine save_erf_bielec_ints_mo_into_ints_mo
@ -13,6 +13,6 @@ subroutine save_erf_bielec_ints_mo_into_ints_mo
 PROVIDE mo_bielec_integrals_erf_in_map
 call ezfio_set_work_empty(.False.)
 call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints',mo_integrals_erf_map)
- call ezfio_set_integrals_bielec_disk_access_mo_integrals("Read")
+ call ezfio_set_mo_two_e_integrals_disk_access_mo_integrals('Read')
 end
--- a/src/nuclei/nuclei.irp.f
+++ b/src/nuclei/nuclei.irp.f
@ -206,10 +206,11 @@ END_PROVIDER
 BEGIN_PROVIDER [ character*(4), element_name, (0:127)]
 &BEGIN_PROVIDER [ double precision, element_mass, (0:127) ]
   implicit none
   BEGIN_DOC
   ! Array of the name of element, sorted by nuclear charge (integer)
   END_DOC
-   integer                        :: iunit
+   integer                        :: iunit, i
   integer, external              :: getUnitAndOpen
   character*(128)                :: filename
   if (mpi_master) then
--- a/src/scf_utils/roothaan_hall_scf.irp.f
+++ b/src/scf_utils/roothaan_hall_scf.irp.f
@ -108,7 +108,7 @@ END_DOC
      TOUCH mo_coef level_shift
      Delta_Energy_SCF = SCF_energy - energy_SCF_previous
      energy_SCF = SCF_energy
-      if (level_shift-level_shift_save > 50.d0) then
+      if (level_shift-level_shift_save > 40.d0) then
        level_shift = level_shift_save
        SOFT_TOUCH level_shift
        exit
--- a/src/tools/save_natorb.irp.f
+++ b/src/tools/save_natorb.irp.f
@ -7,7 +7,7 @@ program save_natorb
  touch read_wf
  call save_natural_mos
  call save_ref_determinant
-  call ezfio_set_integrals_bielec_disk_access_mo_integrals('None')
+  call ezfio_set_mo_two_e_integrals_disk_access_mo_integrals('None')
  call ezfio_set_mo_one_e_integrals_disk_access_mo_one_integrals('None')
 end
--- a/src/utils/need.irp.f
+++ b/src/utils/need.irp.f
@ -46,7 +46,6 @@
      double precision function rinteg(n,u)
      implicit double precision(a-h,o-z)
      include 'constants.include.F'
 !     pi=dacos(-1.d0)
      ichange=1
      factor=1.d0
      if(u.lt.0.d0)then
@ -92,15 +91,6 @@
      end
 !<function type="double precision function" name="erf0">
 !  <arg name="x"
 !       doc ="" />
 !
 !  <doc>
 !
 !  </doc>
 !
 ! <fortran>
      double precision function erf0(x)
      implicit double precision (a-h,o-z)
      if(x.lt.0.d0)then
@ -111,24 +101,6 @@
      end
 ! </fortran>
 !</function>
 !<function type="double precision function" name="gammp">
 !  <arg name="a"
 !       doc ="" />
 !  <arg name="x"
 !       doc ="" />
 !
 !  <doc>
 !
 !  </doc>
 !
 !  <calls>
 !    gcf
 !    gser
 !  </calls>
 !
 ! <fortran>
      double precision function gammp(a,x)
      implicit double precision (a-h,o-z)
      if(x.lt.0..or.a.le.0.)stop 'error in gammp'
@ -140,29 +112,8 @@
      endif
      return
      end
 ! </fortran>
 !</function>
 !<function type="subroutine" name="gser">
 !  <arg name="gamser"
 !       doc ="" />
 !  <arg name="a"
 !       doc ="" />
 !  <arg name="x"
 !       doc ="" />
 !  <arg name="gln"
 !       doc ="" />
 !
 !  <doc>
 !
 !  </doc>
 !
 !  <calledBy>
 !    gammp
 !  </calledBy>
 !
 ! <fortran>
      subroutine gser(gamser,a,x,gln)
      implicit double precision (a-h,o-z)
      parameter (itmax=100,eps=3.e-7)
@ -185,28 +136,7 @@
 1     gamser=sum*exp(-x+a*log(x)-gln)
      return
      end
 ! </fortran>
 !</function>
 !<function type="subroutine" name="gcf">
 !  <arg name="gammcf"
 !       doc ="" />
 !  <arg name="a"
 !       doc ="" />
 !  <arg name="x"
 !       doc ="" />
 !  <arg name="gln"
 !       doc ="" />
 !
 !  <doc>
 !
 !  </doc>
 !
 !  <calledBy>
 !    gammp
 !  </calledBy>
 !
 ! <fortran>
      subroutine gcf(gammcf,a,x,gln)
      implicit double precision (a-h,o-z)
      parameter (itmax=100,eps=3.e-7)
@ -237,8 +167,6 @@
      return
      end
 ! </fortran>
 !</function>
      double precision function ddfact2(n)
      implicit double precision(a-h,o-z)
      if(iand(n,1).eq.0)stop 'error in ddfact2'
@ -258,15 +186,6 @@
      b_coef=-0.5d0*u**(n+1)*dexp(-u**2)
      end
 !<function type="double precision function" name="gammln">
 !  <arg name="xx"
 !       doc ="" />
 !
 !  <doc>
 !
 !  </doc>
 !
 ! <fortran>
      double precision function gammln(xx)
      implicit double precision (a-h,o-z)
      real*8 cof(6),stp,half,one,fpf,x,tmp,ser
@ -284,5 +203,3 @@
      gammln=tmp+log(stp*ser)
      return
      end
 ! </fortran>
 !</function>